Gaussian 09 GINC-KIMIK2022 CBGUSER 000280096 EM64L-G09RevD.01 21-Mar-2018 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 209.00839999999994 0 1 AuxInfo=1/0/N:13,9,11,10,8,12,6,7,5,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:18ClClO1NC3C3C3C3C3C3C3C3C3HHHHH/rB:;;s3;s4;s5;s1s6;s5;s6;s4;s7s10;s2s8;s9s12;s8;s9;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3231.inp" -scrdir="/scratch/" chk=000280096.chk nprocshared=4 mem=7GB #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 000280096 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 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 3 3 0 2 0 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 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 1 2 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 12 13 7 12 4 5 10 6 8 7 9 11 12 14 13 15 11 16 17 13 18 1.7145 1.7186 1.2428 1.4344 1.3633 1.418 1.4258 1.4317 1.4292 1.3727 1.3733 1.0982 1.374 1.0931 1.4157 1.0962 1.094 1.423 1.0928 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 3 3 5 4 4 6 5 5 7 1 1 6 5 5 12 6 6 13 4 4 11 7 7 10 2 2 8 9 9 12 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 10 10 6 8 8 7 9 9 6 11 11 12 14 14 13 15 15 11 16 16 10 17 17 8 13 13 12 18 18 119.0765 121.7988 119.1247 120.4467 118.7153 120.8379 117.9765 118.3789 123.6446 119.4569 119.6956 120.8475 118.4811 118.8179 122.701 120.7616 119.0742 120.1642 121.509 117.7786 120.7124 120.0955 121.564 118.3405 119.8813 118.1662 121.9525 119.5879 121.2166 119.1955 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 3 3 10 10 3 3 5 5 4 4 8 8 4 4 6 6 5 5 9 9 5 5 7 7 1 1 6 6 5 5 14 14 6 6 15 15 4 4 16 16 2 2 8 8 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 5 5 5 5 10 10 10 10 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 13 13 13 13 6 8 6 8 11 16 11 16 7 9 7 9 12 14 12 14 1 11 1 11 13 15 13 15 10 17 10 17 2 13 2 13 12 18 12 18 7 17 7 17 9 18 9 18 179.9723 -0.0286 0.0184 -179.9825 -179.9685 0.0282 -0.0159 179.9808 -0.0072 179.9954 179.9936 -0.0037 -179.9961 -0.0034 0.0031 179.9957 -179.9954 -0.0065 0.0018 179.9907 0.0017 -179.9993 -179.9955 0.0035 179.9982 -0.0001 0.0093 -179.989 179.9967 -0.0003 0.0043 -179.9927 0.0009 179.9988 -179.998 -0.0002 0.0022 -179.9995 -179.9944 0.0039 -179.9988 0.0034 -0.0017 -179.9995 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-06 103 108 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 18 18 18 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= 4656 NPrTT= 23291 LenC2= 4208 LenP2D= 14388. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 4.63D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01540 0.01652 0.01728 0.01754 0.01855 0.01956 0.01971 0.01998 0.02045 0.02088 0.02113 0.02119 0.02176 0.02238 0.02268 0.14781 0.16000 0.16005 0.16012 0.16050 0.17658 0.22443 0.22527 0.23783 0.24714 0.24989 0.25002 0.25057 0.25366 0.30733 0.33915 0.33999 0.34158 0.34371 0.34457 0.34505 0.37320 0.38623 0.39282 0.39638 0.41276 0.41858 0.44424 0.48303 0.49089 0.49919 0.51367 0.70416 RFO step: Lambda=-1.20354232D-05. 1 2 3 0.00125072 0.00000198 0.00000000 0.00000134 0.00000057 0.00000057 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.43147 3.43418 2.51250 2.71124 2.60117 2.72281 2.67782 2.70750 2.70615 2.63601 2.63452 2.06516 2.63988 2.06726 2.66772 2.06036 2.06456 2.69080 2.06674 2.08935 2.12001 2.07382 2.10453 2.05114 2.12751 2.05930 2.04856 2.17533 2.09796 2.08392 2.10131 2.06208 2.06463 2.15648 2.11482 2.07316 2.09520 2.12826 2.00247 2.15246 2.09915 2.11792 2.06612 2.08555 2.06725 2.13039 2.08302 2.10676 2.09341 3.14128 -0.00034 0.00019 -3.14143 -3.14129 0.00031 -0.00021 3.14139 -0.00005 3.14154 3.14157 -0.00002 -3.14154 0.00002 0.00003 3.14159 3.14159 -0.00008 0.00000 3.14152 0.00001 3.14159 -3.14159 -0.00001 3.14158 0.00000 0.00006 -3.14152 3.14157 -0.00001 0.00001 -3.14157 0.00001 -3.14159 -3.14158 0.00001 0.00009 -3.14152 -3.14151 0.00006 -3.14159 0.00001 -0.00001 3.14159 -0.00067 -0.00066 0.00069 -0.00111 -0.00061 0.00022 0.00055 -0.00025 -0.00009 -0.00045 -0.00053 -0.00012 -0.00030 -0.00003 0.00039 0.00001 -0.00011 -0.00013 -0.00006 -0.00002 -0.00056 0.00057 -0.00008 0.00057 -0.00048 -0.00036 0.00036 -0.00001 -0.00021 -0.00026 0.00046 -0.00009 0.00007 0.00002 -0.00013 0.00006 0.00007 -0.00022 0.00028 -0.00006 -0.00037 0.00005 0.00032 -0.00021 -0.00022 0.00043 -0.00009 0.00009 -0.00001 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 0.00000 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 0.00203 0.00218 0.00242 -0.00177 -0.00027 0.00072 0.00011 -0.00085 -0.00025 -0.00032 -0.00046 0.00004 0.00017 -0.00002 0.00012 -0.00003 -0.00012 -0.00074 -0.00021 -0.00091 -0.00084 0.00175 -0.00085 0.00079 0.00007 -0.00073 0.00016 0.00057 -0.00062 -0.00106 0.00168 -0.00103 0.00034 0.00069 -0.00012 0.00013 -0.00001 -0.00067 -0.00027 0.00094 -0.00118 0.00008 0.00110 -0.00106 -0.00045 0.00151 -0.00058 -0.00017 0.00075 -0.00010 -0.00011 0.00006 0.00005 0.00010 0.00010 -0.00006 -0.00007 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00269 -0.00284 -0.00019 -0.00184 -0.00103 0.00031 0.00137 0.00000 -0.00001 -0.00050 -0.00068 -0.00049 -0.00064 -0.00008 0.00090 -0.00001 -0.00028 0.00013 -0.00003 0.00074 -0.00187 0.00113 0.00011 0.00173 -0.00185 -0.00102 0.00156 -0.00054 -0.00052 -0.00053 0.00105 0.00035 0.00007 -0.00041 -0.00051 0.00017 0.00034 -0.00054 0.00156 -0.00101 -0.00073 -0.00022 0.00095 -0.00009 -0.00057 0.00066 -0.00022 0.00073 -0.00051 0.00086 0.00092 -0.00051 -0.00045 -0.00084 -0.00085 0.00056 0.00055 0.00014 0.00014 0.00007 0.00007 -0.00014 -0.00004 -0.00007 0.00002 -0.00001 0.00020 -0.00001 0.00020 -0.00002 0.00000 -0.00002 0.00000 0.00004 -0.00001 -0.00017 -0.00022 0.00006 0.00003 -0.00004 -0.00008 -0.00002 -0.00001 -0.00004 -0.00003 -0.00023 -0.00018 -0.00021 -0.00016 -0.00001 -0.00003 0.00002 0.00000 -0.00066 -0.00066 0.00223 -0.00361 -0.00130 0.00104 0.00148 -0.00086 -0.00025 -0.00082 -0.00114 -0.00045 -0.00047 -0.00010 0.00102 -0.00003 -0.00040 -0.00061 -0.00024 -0.00017 -0.00271 0.00288 -0.00074 0.00252 -0.00178 -0.00175 0.00172 0.00003 -0.00114 -0.00159 0.00273 -0.00068 0.00041 0.00028 -0.00063 0.00030 0.00033 -0.00121 0.00128 -0.00007 -0.00191 -0.00014 0.00205 -0.00115 -0.00102 0.00218 -0.00080 0.00056 0.00024 0.00076 0.00081 -0.00045 -0.00040 -0.00073 -0.00075 0.00050 0.00048 0.00012 0.00012 0.00006 0.00006 -0.00012 -0.00004 -0.00006 0.00002 -0.00001 0.00018 -0.00001 0.00017 -0.00002 0.00000 -0.00002 0.00000 0.00004 -0.00001 -0.00015 -0.00019 0.00005 0.00002 -0.00004 -0.00007 -0.00002 0.00000 -0.00004 -0.00002 -0.00020 -0.00016 -0.00019 -0.00014 -0.00001 -0.00002 0.00002 0.00000 3.43082 3.43352 2.51473 2.70763 2.59987 2.72385 2.67930 2.70664 2.70589 2.63520 2.63338 2.06471 2.63941 2.06716 2.66873 2.06033 2.06416 2.69019 2.06650 2.08919 2.11730 2.07670 2.10379 2.05367 2.12573 2.05755 2.05028 2.17536 2.09682 2.08233 2.10404 2.06139 2.06503 2.15676 2.11419 2.07347 2.09553 2.12705 2.00375 2.15238 2.09724 2.11778 2.06817 2.08439 2.06622 2.13257 2.08222 2.10731 2.09365 -3.14115 0.00047 -0.00026 3.14136 3.14116 -0.00044 0.00029 -3.14131 0.00007 -3.14152 -3.14155 0.00004 3.14152 -0.00001 -0.00004 -3.14157 3.14159 0.00010 -0.00001 -3.14149 -0.00002 3.14159 3.14158 -0.00001 -3.14157 -0.00001 -0.00009 3.14148 -3.14156 0.00001 -0.00003 3.14155 -0.00001 -3.14159 3.14157 -0.00001 -0.00011 3.14151 3.14149 -0.00008 3.14159 -0.00002 0.00001 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001114 0.000268 0.004364 0.001250 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.135415e-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 1 2 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 12 13 7 12 4 5 10 6 8 7 9 11 12 14 13 15 11 16 17 13 18 1.8159 1.8173 1.3296 1.4347 1.3765 1.4409 1.417 1.4327 1.432 1.3949 1.3941 1.0928 1.397 1.0939 1.4117 1.0903 1.0925 1.4239 1.0937 -DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = 0.0007|-DE/DX = -0.0011|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-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 3 3 5 4 4 6 5 5 7 1 1 6 5 5 12 6 6 13 4 4 11 7 7 10 2 2 8 9 9 12 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 10 10 6 8 8 7 9 9 6 11 11 12 14 14 13 15 15 11 16 16 10 17 17 8 13 13 12 18 18 119.7112 121.4674 118.8214 120.5808 117.5219 121.8973 117.9893 117.3736 124.637 120.2041 119.3999 120.396 118.1484 118.2943 123.5573 121.1701 118.7835 120.0464 121.9402 114.7331 123.3268 120.2723 121.3476 118.3801 119.493 118.4445 122.0625 119.348 120.7083 119.9437 -DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0005|-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 = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-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 D36 D37 D38 D39 D40 D41 D42 D43 3 3 10 10 3 3 5 5 4 4 8 8 4 4 6 6 5 5 9 9 5 5 7 7 1 1 6 6 5 5 14 14 6 6 15 15 4 4 16 16 2 2 8 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 5 5 5 5 10 10 10 10 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 13 13 13 6 8 6 8 11 16 11 16 7 9 7 9 12 14 12 14 1 11 1 11 13 15 13 15 10 17 10 17 2 13 2 13 12 18 12 18 7 17 7 17 9 18 9 -180.0179 -0.0194 0.0108 180.0094 180.0171 0.0177 -0.0122 -180.0116 -0.0026 -180.003 -180.0011 -0.0014 180.003 0.0014 0.0015 -180.0001 179.9999 -0.0044 0.0003 -180.0041 0.0003 180.0 180.0 -0.0004 -180.0009 0.0001 0.0034 180.0044 -180.0013 -0.0006 0.0004 180.0012 0.0006 -179.9996 180.001 0.0008 0.0052 180.0042 180.0046 0.0036 180.0002 0.0004 -0.0005 -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 0 209.00839999999994 AuxInfo=1/0/N:13,9,11,10,8,12,6,7,5,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:18ClClO1NC3C3C3C3C3C3C3C3C3HHHHH/rB:;;s3;s4;s5;s1s6;s5;s6;s4;s7s10;s2s8;s9s12;s8;s9;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;; 0.000000 7.002718 0.000000 5.773698 5.224909 0.000000 4.530940 5.140833 1.242789 0.000000 4.022322 3.998938 2.309722 1.434432 0.000000 2.720888 4.525821 3.595877 2.475810 1.417974 0.000000 1.714485 5.956471 4.059295 2.816592 2.442316 1.431654 0.000000 5.193855 2.681702 2.728398 2.460869 1.425824 2.473135 3.761401 0.000000 3.081546 3.978362 4.754997 3.767771 2.445332 1.429183 2.521792 2.828353 0.000000 3.995334 6.369596 2.277826 1.363251 2.412379 2.816659 2.416048 3.702062 4.244782 0.000000 2.674979 6.729507 3.567716 2.424840 2.801663 2.439111 1.372691 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2.836079 4.266746 1.394126 2.434924 4.831019 5.071210 0.000000 4.579373 2.791971 5.029159 4.253225 2.818823 2.464359 3.801816 2.465498 1.396966 5.079943 4.916429 1.423911 0.000000 6.273755 2.969719 2.359649 2.616455 2.161102 3.470897 4.624022 1.092835 3.941116 3.988771 4.821583 2.195956 3.473968 0.000000 2.734524 4.954965 5.822719 4.669961 3.446879 2.180834 2.781821 3.942823 1.093947 4.920406 4.165843 3.430897 2.163003 5.035018 0.000000 4.987672 7.299983 2.530784 2.083089 3.379701 3.920464 3.441149 4.520862 5.348742 1.090294 2.207465 5.758686 6.122786 4.607412 6.005410 0.000000 2.927522 7.933670 4.516313 3.406641 3.907438 3.454038 2.173710 5.322897 4.703038 2.156999 1.092515 6.148356 5.911428 5.884132 4.904156 2.530509 0.000000 5.186745 2.909003 6.091486 5.346488 3.912306 3.458588 4.701380 3.446270 2.169803 6.154428 5.904657 2.185927 1.093671 4.371881 2.503216 7.206078 6.856652 0.000000 0.9623677 0.4106193 0.2878154 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= 150 150 150 150 150 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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= 4656 NPrTT= 23291 LenC2= 4197 LenP2D= 14286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.04D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 150 150 150 150 150 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1394.96112779594 -1394.83146897689 0.129658819058 -1394.97677024353 -0.145301266649 -1394.71498220149 0.261788042049 -1395.19908701024 -0.484104808756 -1395.20044997673 -0.001362966492 -1395.20829119255 -0.007841215819 -1395.20864719925 -0.000356006699 -1395.20867386805 -0.000026668797 -1395.20867816808 -0.000004300035 -1395.20865496177 0.000023206313 -1395.20865474408 0.000000217691 -1395.20865493472 -0.000000190642 -1395.20865516507 -0.000000230350 -1395.20865518040 -0.000000015326 -1395.20865518457 -0.000000004174 -1395.20865518463 -0.000000000053 -1395.20865518464 -0.000000000011 -1395.20865518464 -0.000000000003 -1395.20865518 19 1.391240636670e+03 -5.117831858218e+03 1.419117483505e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016715. IVT= 93466 IEndB= 93466 NGot= 939524096 MDV= 864442250 LenX= 864442250 LenY= 864417473 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.43610956e-01 9.38848506e-01 1.62355770e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.018704268 0.046328295 0.000001432 0.045574992 -0.008521713 -0.000000963 0.034373673 -0.092089806 -0.000002299 -0.019118583 0.067783609 -0.000057309 0.009642849 0.000388825 0.000025071 -0.006532151 0.005770994 0.000007703 0.020775209 -0.018853777 -0.000006318 -0.018976917 -0.019101132 0.000008901 -0.013079701 0.005371464 -0.000000800 -0.021305256 0.010662474 0.000018826 -0.008347051 -0.018329176 0.000006875 -0.023538917 0.016609124 0.000002414 0.012918576 0.000091208 -0.000004090 -0.001975824 0.003122294 -0.000005146 -0.000485496 0.000133221 0.000000663 0.007364473 -0.000161313 0.000002252 0.001018565 -0.000074693 0.000001693 0.000395828 0.000870103 0.000001095 0.092089806 0.020722762 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1395.22655275734 -1395.22666326109 -0.000110503744 -1395.22651121786 0.000152043231 -1395.22667884369 -0.000167625830 -1395.22669614335 -0.000017299661 -1395.22669689970 -0.000000756353 -1395.22669715081 -0.000000251107 -1395.22669715475 -0.000000003943 -1395.22669715563 -0.000000000880 -1395.22669715569 -0.000000000065 -1395.22669715569 0.000000000006 -1395.22669715569 -0.000000000005 -1395.22669716 12 1.390423166342e+03 -5.081639142125e+03 1.401519187105e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016715. IVT= 93466 IEndB= 93466 NGot= 939524096 MDV= 864442250 LenX= 864442250 LenY= 864417473 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= 12246 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 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 -100.731155 -100.720422 -18.760545 -14.149430 -9.995491 -9.993256 -9.986555 -9.971204 -9.967747 -9.954032 -9.947946 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0.865980 0.885669 0.906700 0.915388 0.941904 0.969552 0.990254 1.002244 1.038399 1.097279 1.116508 1.136600 1.163677 1.189375 1.298676 1.348872 1.390532 1.429530 1.639402 5.853060 5.858676 5.884503 5.889322 5.893914 5.907854 8.785394 8.835606 22.215489 22.432161 22.496876 22.540694 22.569526 22.632222 22.670443 22.697942 22.743835 31.412098 41.520886 217.687153 217.744669 137.016856 137.016879 29.119160 22.045925 15.955537 15.956413 15.953333 15.954335 15.953329 15.954160 15.954547 15.954456 15.953111 21.398321 21.398189 20.479188 20.478997 20.497820 20.497738 20.497578 20.497928 2.330916 1.860218 2.035863 2.557375 2.268467 2.028428 2.161285 1.948140 1.628855 1.808103 1.698346 1.583401 1.572120 1.563207 1.453243 1.318062 1.537635 1.728876 1.997618 1.584640 1.820097 1.269393 1.718303 1.394034 1.739157 1.823789 2.399232 1.877028 2.408453 1.331426 1.756178 2.409760 2.066137 1.829781 1.537285 1.743758 2.730727 2.722716 1.732255 2.566132 1.984914 1.503022 1.622766 1.475834 1.515745 1.453972 1.410850 1.535575 1.840003 1.220260 1.427726 1.953598 1.279018 1.043307 1.303662 1.436946 1.417253 1.958756 1.759652 2.135268 2.191139 1.388906 1.468622 1.624277 1.471887 1.961022 2.635383 2.486579 1.487207 1.928983 1.539203 2.230878 1.597608 1.773845 2.769379 2.979494 1.572104 2.668066 2.212550 2.447590 3.358603 2.523445 3.060816 2.672509 2.420623 2.737365 2.283823 3.010349 3.175118 2.875771 2.461454 2.547615 2.768508 2.614473 2.744478 2.740675 2.769640 2.876710 2.743300 2.859995 2.969804 2.866177 3.045664 3.046066 3.041008 3.223071 3.154086 3.166124 3.022362 2.784145 3.198505 3.084235 3.803759 5.099466 16.516827 16.517928 16.570112 16.520724 16.580971 16.510759 34.859998 34.889483 57.409027 57.404985 57.405587 57.399531 57.408425 57.401768 57.399419 57.392906 57.381273 80.069315 105.847000 561.916984 561.987822 1.390423166342D+03 PT451.300S 2018-03-21T21:40:00.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl O N C C C C C C C C C H H H H H 0.010981 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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 -100.73115 -100.72042 -18.76055 -14.14943 -9.99549 -9.99326 -9.98656 -9.97120 -9.96775 -9.95403 -9.94795 -9.94648 -9.94286 -9.21005 -9.19936 -7.03590 -7.02525 -7.02203 -7.02167 -7.01146 -7.01085 -1.02275 -0.85844 -0.82749 -0.80959 -0.78182 -0.73792 -0.71635 -0.70072 -0.62865 -0.60549 -0.56835 -0.51229 -0.50783 -0.48810 -0.44677 -0.44004 -0.43350 -0.42314 -0.41963 -0.40649 -0.38509 -0.37427 -0.36117 -0.35591 -0.34618 -0.30789 -0.29587 -0.28546 -0.28464 -0.26390 -0.25011 -0.21635 -0.19801 -0.11773 -0.08323 -0.05262 -0.03991 -0.03069 0.00220 0.07370 0.09030 0.09316 0.10908 0.12720 0.12903 0.14142 0.14999 0.15909 0.17647 0.18897 0.21270 0.22832 0.23152 0.24190 0.26563 0.27676 0.29586 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-0.18077 -1.31437 0.00165 0.50517 -1.68182 0.00134 -0.00068 0.28578 0.00044 -0.15789 -1.65279 0.39936 -0.25456 -0.02628 -0.59995 -0.03949 0.67373 1.19553 1.18063 -0.04994 -1.71955 -0.29861 -0.53321 -0.23019 0.35214 -1.22540 -2.96603 1.40116 0.33201 2.38720 -1.75617 -0.28974 -0.00001 0.00001 -0.02205 0.10050 0.03404 -0.01057 -0.28014 0.01224 -0.05976 -0.07557 -0.04449 -0.02702 0.15249 -0.05199 -0.01247 -0.01217 0.08645 -0.04031 -0.01749 -0.05745 0.00091 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74384 1.22401 0.97487 1.00971 1.09205 0.92553 1.80020 1.78467 1.80247 0.22732 0.22861 0.22769 0.89271 0.69420 0.91585 0.90240 0.61569 0.96721 0.74384 1.22401 0.97473 1.01018 1.09097 0.92769 1.78225 1.80280 1.80231 0.22882 0.22712 0.22780 0.66345 0.92600 0.91275 0.56356 0.94714 0.97197 1.13274 0.85894 0.97974 0.96620 1.29019 0.86349 1.13397 0.44691 0.22663 0.42863 1.15942 0.83076 0.86326 0.67605 1.01875 0.95803 1.02500 0.11726 0.04402 0.35630 1.17433 0.81384 0.75966 0.37642 0.89312 0.85460 0.83987 -0.05128 -0.08315 0.21377 1.17431 0.81386 0.75518 0.40412 0.91442 0.90906 0.80057 -0.21591 -0.19426 0.20884 1.17441 0.81395 0.73937 0.68044 0.91771 0.78521 0.84976 0.00597 -0.01749 0.26335 1.17432 0.81401 0.75156 0.54843 0.89489 0.97205 0.76621 0.05402 0.14274 0.20256 1.17437 0.81402 0.75376 0.55502 0.91355 0.94513 0.75588 0.04626 0.14275 0.23464 1.17432 0.81419 0.76332 0.46721 0.82195 0.96334 0.82087 0.09722 0.12527 0.21160 1.17434 0.81411 0.75228 0.51693 0.95847 0.89650 0.77862 0.13214 -0.10392 0.23037 1.17450 0.81397 0.74954 0.66579 0.77087 0.94571 0.81725 -0.05336 -0.03475 0.25172 1.17439 0.81406 0.75509 0.53939 0.93849 0.91503 0.75941 0.07059 0.03218 0.22276 0.49918 0.17587 0.50969 0.22848 0.50700 0.20681 0.50773 0.23422 0.51018 0.22616 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl O N C C C C C C C C C H H H H H -0.029047 -0.027391 -0.327451 -0.048852 0.208823 0.429817 -0.212663 -0.320793 -0.335395 -0.259301 -0.149822 -0.101233 -0.221384 0.324954 0.261838 0.286192 0.258046 0.263662 0.00000 -6.73455831e-01 1.01498214e+00 1.27407681e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7118 2.5798 0.0003 3.0961 -82.7752 -93.7273 -90.7483 6.4185 0.0015 -0.0010 6.3084 -4.6437 -1.6647 6.4185 0.0015 -0.0010 -80.7649 -7.2091 -0.0027 0.6278 -30.1477 -0.0067 -11.2051 -20.3440 0.0066 -0.0001 -2795.5251 -1481.9722 -96.1117 207.6030 -0.0373 169.3499 -0.0686 -0.0625 -0.0602 -671.9058 -514.9580 -260.8026 -0.0084 -0.0139 47.8015 0 -1395.2266972 3.552E-9 5.811E-4 4.6901186,-3.4524476,-1.237671,4.7720116,0.0011462,-0.0007161 C01[X(C9H5Cl2N1O1)] -0.6734558 1.0149821 0.0001274 @ 0.000241801 -0.000617825 0.000000224 -0.000650714 0.000117252 -0.000000286 0.000027109 -0.000724631 0.000020731 -0.000156153 0.002611560 -0.000054223 -0.001288731 -0.001696333 0.000013844 0.000332879 0.000681498 0.000005633 0.000024987 -0.000397850 -0.000003947 0.001173599 0.000291186 0.000002628 0.000086556 0.000047510 -0.000001060 0.000932690 -0.001107455 0.000014290 -0.000506742 0.000805409 0.000003631 -0.000213205 -0.000315881 -0.000000262 0.000014507 0.000080323 -0.000000749 -0.000014626 0.000116981 -0.000001058 0.000018542 -0.000032578 0.000000682 -0.000148262 0.000098396 0.000000473 0.000124326 0.000130903 -0.000000353 0.000001436 -0.000088465 -0.000000200 209.00839999999994 AuxInfo=1/0/N:13,9,11,10,8,12,6,7,5,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:18ClClO1NC3C3C3C3C3C3C3C3C3HHHHH/rB:;;s3;s4;s5;s1s6;s5;s6;s4;s7s10;s2s8;s9s12;s8;s9;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000280096 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C9H5Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 209.00839999999994 0 1 AuxInfo=1/0/N:13,9,11,10,8,12,6,7,5,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:18ClClO1NC3C3C3C3C3C3C3C3C3HHHHH/rB:;;s3;s4;s5;s1s6;s5;s6;s4;s7s10;s2s8;s9s12;s8;s9;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3575.inp" -scrdir="/scratch/" chk=000280096-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 000280096 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 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 3 3 0 2 0 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 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| 0.002654 0.000586 0.005475 0.001755 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.466497e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 894.4700673905 156 356 156 54 54 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.00839999999994 AuxInfo=1/0/N:13,9,11,10,8,12,6,7,5,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:18ClClO1NC3C3C3C3C3C3C3C3C3HHHHH/rB:;;s3;s4;s5;s1s6;s5;s6;s4;s7s10;s2s8;s9s12;s8;s9;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;; 0.000000 7.229172 0.000000 5.988287 5.302690 0.000000 4.658749 5.216950 1.329559 0.000000 4.148537 4.094096 2.391033 1.434725 0.000000 2.822730 4.653117 3.705058 2.497579 1.440851 0.000000 1.815858 6.084036 4.172878 2.843329 2.463019 1.432746 0.000000 5.321022 2.782217 2.750379 2.438309 1.417042 2.498354 3.779321 0.000000 3.184311 4.095509 4.845372 3.780045 2.454420 1.432031 2.536885 2.848876 0.000000 4.102997 6.465696 2.360744 1.376481 2.420173 2.831548 2.433942 3.693807 4.261371 0.000000 2.780292 6.847967 3.657287 2.437949 2.815588 2.453772 1.394919 4.231733 3.793180 1.411696 0.000000 5.466123 1.817291 4.144189 3.708506 2.411542 2.836079 4.266746 1.394126 2.434924 4.831020 5.071210 0.000000 4.579373 2.791971 5.029159 4.253225 2.818823 2.464359 3.801816 2.465498 1.396966 5.079944 4.916429 1.423910 0.000000 6.273755 2.969719 2.359649 2.616455 2.161102 3.470896 4.624022 1.092834 3.941116 3.988771 4.821582 2.195956 3.473967 0.000000 2.734524 4.954965 5.822719 4.669961 3.446880 2.180835 2.781820 3.942823 1.093947 4.920407 4.165844 3.430897 2.163003 5.035018 0.000000 4.987672 7.299984 2.530785 2.083090 3.379701 3.920464 3.441149 4.520863 5.348743 1.090294 2.207465 5.758686 6.122786 4.607412 6.005410 0.000000 2.927522 7.933670 4.516312 3.406641 3.907437 3.454038 2.173710 5.322897 4.703039 2.156999 1.092515 6.148356 5.911428 5.884131 4.904156 2.530509 0.000000 5.186745 2.909003 6.091486 5.346488 3.912307 3.458589 4.701379 3.446270 2.169803 6.154428 5.904657 2.185926 1.093671 4.371881 2.503216 7.206079 6.856652 0.000000 C9H5Cl2NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.00839999999994 AuxInfo=1/0/N:13,9,11,10,8,12,6,7,5,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:18ClClO1NC3C3C3C3C3C3C3C3C3HHHHH/rB:;;s3;s4;s5;s1s6;s5;s6;s4;s7s10;s2s8;s9s12;s8;s9;s10;s11;s13;/rC:;;;;;;;;;;;;;;;;;; 0.9623676 0.4106193 0.2878153 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= 4656 NPrTT= 23291 LenC2= 4197 LenP2D= 14286. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.04D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 149 150 150 150 150 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1394.98523367194 -1393.91715064773 1.068083024219 -1394.79842212058 -0.881271472859 -1394.91627097701 -0.117848856428 -1395.19215314889 -0.275882171878 -1395.21544885022 -0.023295701330 -1395.22419489073 -0.008746040506 -1395.22611161135 -0.001916720626 -1395.22655805415 -0.000446442797 -1395.22660172427 -0.000043670119 -1395.22660396338 -0.000002239113 -1395.22660476061 -0.000000797231 -1395.22670718620 -0.000102425590 -1395.22670712566 0.000000060539 -1395.22670603381 0.000001091855 -1395.22670740965 -0.000001375839 -1395.22670747866 -0.000000069016 -1395.22670747912 -0.000000000454 -1395.22670747924 -0.000000000127 -1395.22670747924 0.000000000006 -1395.22670747924 0.000000000000 -1395.22670748 21 1.390423608148e+03 -5.081640886336e+03 1.401520503318e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016967. IVT= 93718 IEndB= 93718 NGot= 939524096 MDV= 864441998 LenX= 864441998 LenY= 864417221 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= 12246 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76928899. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.66D-15 1.75D-09 XBig12= 8.25D+02 2.13D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.66D-15 1.75D-09 XBig12= 3.03D+02 3.01D+00. 54 vectors produced by pass 2 Test12= 9.66D-15 1.75D-09 XBig12= 1.86D+00 2.54D-01. 54 vectors produced by pass 3 Test12= 9.66D-15 1.75D-09 XBig12= 4.27D-03 1.09D-02. 53 vectors produced by pass 4 Test12= 9.66D-15 1.75D-09 XBig12= 1.16D-06 1.39D-04. 15 vectors produced by pass 5 Test12= 9.66D-15 1.75D-09 XBig12= 8.89D-11 1.34D-06. 2 vectors produced by pass 6 Test12= 9.66D-15 1.75D-09 XBig12= 9.64D-15 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 286 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.046 -1.750 160.208 -0.004 0.014 45.727 434.031 57.104 455.346 0.000 0.048 65.923 (Enter /mnt/data/applications/G09/g09/l716.exe) PT690.100S 2018-03-21T21:43:00.000+01:00 -100.73113 -100.72039 -18.76053 -14.14942 -9.99548 -9.99325 -9.98655 -9.97119 -9.96774 -9.95402 -9.94793 -9.94647 -9.94285 -9.21003 -9.19934 -7.03588 -7.02522 -7.02201 -7.02164 -7.01143 -7.01082 -1.02275 -0.85843 -0.82748 -0.80958 -0.78181 -0.73791 -0.71634 -0.70071 -0.62864 -0.60548 -0.56834 -0.51228 -0.50782 -0.48809 -0.44676 -0.44003 -0.43349 -0.42313 -0.41962 -0.40648 -0.38508 -0.37426 -0.36116 -0.35590 -0.34617 -0.30787 -0.29585 -0.28545 -0.28464 -0.26389 -0.25009 -0.21634 -0.19800 -0.11772 -0.08322 -0.05261 -0.03990 -0.03068 0.00221 0.07372 0.09031 0.09317 0.10909 0.12722 0.12904 0.14142 0.15000 0.15910 0.17648 0.18899 0.21273 0.22836 0.23167 0.24198 0.26573 0.27676 0.29589 0.29707 0.30507 0.30836 0.32411 0.32475 0.33455 0.33944 0.34416 0.35049 0.37371 0.38156 0.38436 0.39498 0.39504 0.40147 0.43226 0.43683 0.48384 0.49387 0.49690 0.51007 0.54845 0.56736 0.58931 0.59719 0.60481 0.62561 0.62826 0.64697 0.67440 0.67902 0.68152 0.71017 0.72630 0.74997 0.75865 0.78985 0.80987 0.86597 0.88569 0.90672 0.91542 0.94208 0.96959 0.99029 1.00227 1.03837 1.09731 1.11654 1.13664 1.16365 1.18938 1.29875 1.34887 1.39056 1.42953 1.63938 5.85301 5.85870 5.88451 5.88934 5.89393 5.90789 8.78543 8.83562 22.21550 22.43217 22.49689 22.54071 22.56954 22.63223 22.67046 22.69795 22.74385 31.41211 41.52090 217.68718 217.74469 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl O N C C C C C C C C C H H H H H -0.029058 -0.027281 -0.327460 -0.049005 0.209052 0.429738 -0.212622 -0.320763 -0.335413 -0.259157 -0.149916 -0.101437 -0.221297 0.324924 0.261822 0.286180 0.258057 0.263637 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl O N C C C C C C C C C -0.029058 -0.027281 -0.327460 -0.049005 0.209052 0.429738 -0.212622 0.004161 -0.073591 0.027024 0.108141 -0.101437 0.042339 0.00000 -8.81980124e-01 -8.40105955e-01 -1.27978207e-04 1.97046488e+02 -1.74972609e+00 1.60207692e+02 -4.42867640e-03 1.39660342e-02 4.57269688e+01 -0.0013 -0.0009 0.0017 2.9149 4.5148 6.6421 78.3942 104.4283 151.4496 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 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 78.3881 104.4276 151.4495 167.5144 223.5705 249.4294 335.4068 344.7511 355.5054 373.1202 417.2424 500.9057 507.7639 557.7815 574.2398 581.3215 639.8069 656.2469 724.9495 736.8421 813.0151 829.7724 830.4229 914.9609 918.6121 923.3914 969.2093 1042.1342 1067.2747 1128.4298 1157.3826 1195.3964 1222.7268 1247.3391 1288.7711 1358.1534 1379.3842 1419.4736 1433.4098 1505.7748 1533.7957 1576.5133 1610.2319 3158.9890 3179.7072 3182.2802 3183.1459 3214.7961 8.0540 8.0552 20.1230 5.1489 13.8184 6.3052 12.4233 6.1077 9.8856 11.4438 3.2988 4.0594 6.9243 5.3976 3.8533 7.9231 4.6014 8.0998 6.8302 4.2532 1.4124 1.4834 6.6679 1.3599 1.3424 5.5943 1.3273 2.1183 2.5781 2.2440 1.4229 2.1516 2.3630 2.0803 2.8805 3.1101 2.8417 5.3208 2.7645 5.1675 7.1538 8.2954 7.3425 1.0882 1.0969 1.0913 1.0930 1.0958 0.0292 0.0518 0.2719 0.0851 0.4069 0.2311 0.8234 0.4277 0.7361 0.9387 0.3384 0.6001 1.0518 0.9894 0.7486 1.5775 1.1098 2.0552 2.1149 1.3605 0.5501 0.6018 2.7092 0.6707 0.6674 2.8104 0.7346 1.3554 1.7302 1.6836 1.1230 1.8114 2.0815 1.9070 2.8189 3.3801 3.1856 6.3166 3.3466 6.9032 9.9157 12.1474 11.2169 6.3979 6.5340 6.5113 6.5253 6.6728 0.0001 5.4103 0.0062 0.0296 0.7206 3.2047 5.5620 1.6378 3.3972 4.4160 8.5944 5.0281 2.1553 10.3626 1.0992 36.2306 3.9380 16.6759 9.1727 0.1928 49.4497 54.1717 42.8244 17.4908 6.3317 29.9508 1.0764 6.8368 38.3194 15.9540 20.9441 17.6756 32.4677 44.9857 20.1398 76.4480 23.0057 19.0984 49.8134 13.2090 34.6981 1.5289 53.4106 0.0405 0.4903 0.2533 13.6473 0.7700 17 17 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.00 0.00 0.16 0.00 0.00 0.25 0.00 0.00 -0.10 0.00 0.00 -0.06 0.00 0.00 -0.14 0.00 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 -0.37 0.00 0.00 0.10 0.00 0.00 0.15 0.00 0.00 -0.11 0.00 0.00 -0.33 0.00 0.00 0.04 0.00 0.00 -0.49 0.00 0.00 0.18 0.00 0.00 0.31 0.00 0.00 -0.43 0.00 0.00 0.21 0.00 0.00 -0.03 0.00 0.00 0.39 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 -0.07 0.00 0.00 -0.15 0.00 0.00 0.07 0.00 0.00 -0.10 0.00 0.00 -0.31 0.00 0.00 -0.38 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 0.16 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