Gaussian 09 GINC-KIMIK2125 CBGUSER 000084803 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 190.43389999999994 0 1 AuxInfo=1/0/N:9,6,10,5,4,8,7,3,1,2/E:(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClClClC3C3C3CC3C3C3HHHHH/rB:;;;s4;s4;s1s2s4;s3s5;s6;s8s9;s5;s6;s7;s9;s10;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9768.inp" -scrdir="/scratch/" chk=000084803.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 000084803 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 35 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 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 3 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 1 2 3 4 4 4 5 5 6 6 7 8 9 9 10 7 7 8 5 6 7 8 11 9 12 13 10 10 14 15 1.7844 1.7844 1.7211 1.395 1.3949 1.4914 1.395 1.0878 1.3949 1.0867 1.0941 1.3949 1.3948 1.0861 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 8 4 4 9 1 1 1 2 2 4 3 3 5 6 6 10 8 8 9 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 6 7 7 8 11 11 9 12 12 2 4 13 4 13 13 5 10 10 10 14 14 9 15 15 120.0002 120.0267 119.973 119.9919 120.419 119.5891 120.0042 120.8719 119.1238 110.1738 111.6068 106.0696 111.6056 106.0556 111.046 120.0175 119.9838 119.9987 119.997 120.0014 120.0015 120.0079 120.8047 119.1874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 5 5 7 7 5 5 5 6 6 6 4 4 11 11 4 4 12 12 3 3 5 5 6 6 14 14 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 8 11 8 11 9 12 9 12 1 2 13 1 2 13 3 10 3 10 10 14 10 14 9 15 9 15 8 15 8 15 0.0047 179.9972 179.9636 -0.044 -0.0047 179.9907 -179.9636 0.0318 61.927 -61.8403 -179.9475 -118.1141 118.1185 0.0113 179.9521 -0.0047 -0.0404 -179.9973 0.0047 -179.9966 -179.9908 0.0079 -179.9521 0.0349 0.0047 179.9918 -0.0047 -179.992 179.9966 0.0094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 79 100 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= 3403 NPrTT= 16153 LenC2= 3064 LenP2D= 10148. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 8.30D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00880 0.01646 0.02155 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.07499 0.09481 0.12761 0.16000 0.16002 0.16008 0.16017 0.19279 0.22014 0.23266 0.23600 0.24049 0.24891 0.25006 0.25666 0.27385 0.31047 0.33611 0.34392 0.35085 0.35174 0.35250 0.35293 0.42245 0.42436 0.46297 0.46472 0.46477 0.48575 RFO step: Lambda=-2.67865178D-06. 1 2 0.00051580 0.00000044 0.00000064 0.00000051 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 3.56111 3.56112 3.44253 2.67954 2.67739 2.83695 2.65122 2.06682 2.67159 2.07076 2.07150 2.66800 2.66745 2.06885 2.06703 2.09725 2.11275 2.07319 2.07048 2.10105 2.11165 2.09367 2.09611 2.09340 1.89489 1.95090 1.83966 1.95091 1.83968 1.98040 2.07692 2.07201 2.13426 2.10248 2.09583 2.08488 2.06824 2.10164 2.11330 0.00000 -3.14157 -3.14152 0.00010 -0.00004 3.14159 3.14148 -0.00008 1.06428 -1.06384 -3.14138 -2.07724 2.07782 0.00028 -3.14158 0.00006 0.00000 -3.14156 0.00003 -3.14157 3.14159 -0.00001 3.14157 -0.00001 -0.00007 3.14154 0.00002 -3.14159 -3.14157 0.00001 -0.00031 -0.00031 -0.00005 0.00022 -0.00015 -0.00081 -0.00016 -0.00013 -0.00021 -0.00006 0.00002 -0.00038 0.00010 -0.00012 -0.00011 -0.00020 0.00008 0.00012 0.00001 -0.00002 0.00001 0.00016 -0.00006 -0.00010 -0.00015 0.00008 -0.00015 0.00009 -0.00015 0.00025 0.00001 -0.00011 0.00010 -0.00006 -0.00005 0.00011 -0.00001 0.00006 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00004 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 0.00083 0.00083 0.00096 -0.00002 -0.00003 -0.00078 -0.00034 -0.00016 -0.00014 -0.00011 -0.00015 -0.00024 -0.00007 -0.00005 -0.00014 0.00005 0.00007 -0.00013 -0.00042 0.00006 0.00036 0.00011 -0.00008 -0.00003 -0.00035 0.00022 -0.00044 0.00023 -0.00044 0.00069 -0.00026 -0.00035 0.00061 -0.00006 0.00001 0.00005 -0.00029 0.00005 0.00024 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00006 0.00007 0.00000 -0.00007 0.00006 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00150 -0.00151 -0.00066 0.00062 -0.00024 -0.00183 -0.00001 -0.00023 -0.00029 -0.00007 0.00020 -0.00061 0.00035 -0.00028 -0.00020 -0.00084 0.00028 0.00056 0.00040 -0.00018 -0.00023 0.00070 -0.00023 -0.00047 -0.00054 0.00012 -0.00049 0.00014 -0.00050 0.00115 0.00027 -0.00020 -0.00008 -0.00028 -0.00038 0.00065 0.00009 0.00032 -0.00041 -0.00001 0.00000 -0.00005 -0.00005 0.00006 0.00001 0.00010 0.00005 -0.00022 0.00029 0.00004 -0.00026 0.00025 0.00000 0.00002 -0.00006 0.00002 -0.00006 -0.00004 -0.00004 0.00001 0.00001 -0.00001 -0.00003 0.00008 0.00006 -0.00003 -0.00001 -0.00003 -0.00001 -0.00067 -0.00068 0.00029 0.00060 -0.00027 -0.00260 -0.00036 -0.00039 -0.00043 -0.00018 0.00004 -0.00085 0.00028 -0.00033 -0.00034 -0.00079 0.00036 0.00044 -0.00002 -0.00011 0.00013 0.00081 -0.00031 -0.00050 -0.00089 0.00035 -0.00093 0.00036 -0.00094 0.00183 0.00002 -0.00055 0.00053 -0.00034 -0.00037 0.00071 -0.00020 0.00037 -0.00017 0.00000 0.00000 -0.00005 -0.00005 0.00005 0.00000 0.00009 0.00005 -0.00028 0.00036 0.00004 -0.00033 0.00031 -0.00001 0.00001 -0.00006 0.00001 -0.00006 -0.00003 -0.00003 0.00002 0.00002 0.00000 -0.00002 0.00007 0.00005 -0.00003 0.00000 -0.00003 0.00000 3.56044 3.56044 3.44283 2.68014 2.67713 2.83434 2.65086 2.06643 2.67116 2.07058 2.07154 2.66715 2.66773 2.06852 2.06669 2.09646 2.11311 2.07362 2.07046 2.10094 2.11178 2.09448 2.09580 2.09290 1.89400 1.95125 1.83873 1.95127 1.83874 1.98223 2.07693 2.07146 2.13479 2.10214 2.09546 2.08559 2.06805 2.10201 2.11313 0.00000 -3.14158 -3.14157 0.00004 0.00000 3.14159 3.14157 -0.00003 1.06400 -1.06348 -3.14134 -2.07757 2.07814 0.00027 -3.14156 0.00000 0.00001 3.14157 0.00000 3.14159 -3.14158 0.00001 3.14157 -0.00003 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000806 0.000147 0.001681 0.000516 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.496421e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 4 4 5 5 6 6 7 8 9 9 10 7 7 8 5 6 7 8 11 9 12 13 10 10 14 15 1.8845 1.8845 1.8217 1.418 1.4168 1.5012 1.403 1.0937 1.4137 1.0958 1.0962 1.4118 1.4116 1.0948 1.0938 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0008|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-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 5 5 6 4 4 8 4 4 9 1 1 1 2 2 4 3 3 5 6 6 10 8 8 9 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 6 7 7 8 11 11 9 12 12 2 4 13 4 13 13 5 10 10 10 14 14 9 15 15 120.1634 121.0517 118.7849 118.6298 120.3814 120.9888 119.9585 120.0983 119.9432 108.5694 111.7786 105.405 111.7787 105.4058 113.4683 118.9987 118.7175 122.2838 120.463 120.0822 119.4548 118.5015 120.4153 121.0833 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 6 6 7 7 5 5 7 7 5 5 5 6 6 6 4 4 11 11 4 4 12 12 3 3 5 5 6 6 14 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 8 11 8 11 9 12 9 12 1 2 13 1 2 13 3 10 3 10 10 14 10 14 9 15 9 15 8 15 8 0.0 -179.9989 -179.9957 0.0055 -0.0024 179.9997 179.9933 -0.0045 60.9787 -60.9537 -179.988 -119.017 119.0506 0.0162 -179.9991 0.0032 -0.0002 180.0021 0.0017 180.0016 -180.0004 -0.0006 179.9984 -0.0004 -0.0039 -180.0027 0.0013 -179.9998 -179.9985 -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 0 190.43389999999994 AuxInfo=1/0/N:9,6,10,5,4,8,7,3,1,2/E:(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClClClC3C3C3CC3C3C3HHHHH/rB:;;;s4;s4;s1s2s4;s3s5;s6;s8s9;s5;s6;s7;s9;s10;/rC:;;;;;;;;;;;;;;; 0.000000 2.926500 0.000000 5.644178 5.643372 0.000000 2.714414 2.714467 4.000452 0.000000 3.229208 3.228408 2.703731 1.395018 0.000000 3.767954 3.768041 4.510856 1.394898 2.416141 0.000000 1.784364 1.784447 5.200168 1.491382 2.500496 2.499718 0.000000 4.507435 4.506363 1.721064 2.416113 1.394983 2.789792 3.782184 0.000000 4.907765 4.907374 3.999998 2.416064 2.789937 1.394874 3.781639 2.416051 0.000000 5.210099 5.209207 2.703216 2.789748 2.416100 2.415890 4.281129 1.394907 1.394797 0.000000 3.059841 3.058988 2.845639 2.160111 1.087805 3.404764 2.715154 2.151251 3.877722 3.399138 0.000000 4.017648 4.018144 5.597456 2.163859 3.406740 1.086704 2.721400 3.876405 2.145249 3.394710 4.311438 0.000000 2.337062 2.336940 6.102472 2.143195 3.411268 2.587959 1.094117 4.558911 3.980493 4.783963 3.777196 2.345373 0.000000 5.797648 5.797369 4.857188 3.400265 3.876004 2.154113 4.652259 3.400247 1.086067 2.154046 4.963787 2.466844 4.657461 0.000000 6.251967 6.251008 2.866330 3.876635 3.406505 3.395405 5.368006 2.163378 2.146079 1.086965 4.303182 4.282151 5.847669 2.467948 0.000000 1.2725536 0.4779868 0.4375736 -9.94440 -9.92927 -9.92892 -9.92858 -9.92819 -9.19873 -9.19294 -9.19291 -7.02412 -7.01879 -7.01878 -7.01063 -7.00995 -7.00478 -7.00477 -7.00427 -7.00426 -0.86242 -0.84114 -0.78855 -0.76485 -0.71527 -0.68986 -0.62172 -0.57116 -0.55129 -0.49117 -0.46365 -0.44062 -0.42358 -0.41532 -0.41338 -0.40189 -0.37222 -0.34706 -0.34002 -0.31360 -0.29221 -0.28884 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-0.00003 0.00003 0.00000 0.00074 0.00025 0.00031 0.00023 0.00014 -0.00999 -0.00856 -0.00356 0.00000 -0.00712 0.00685 -0.01561 -0.00877 0.00049 -0.03504 -0.04142 0.07901 0.00001 -0.04213 0.04435 -0.05010 -0.00013 -0.17735 0.01196 -0.00002 0.03382 0.00007 -0.03342 0.00002 0.00795 0.00003 -0.00005 0.00002 0.00014 0.00829 -0.33528 -0.00163 0.35221 -0.00411 -0.26660 0.61216 0.04911 0.22868 0.64343 -0.04847 0.95350 -0.00357 -0.82676 0.65197 0.00062 0.19737 -0.00493 0.97232 0.58195 2.97024 -0.00054 0.84179 0.27940 -0.43885 -0.01413 -0.02191 -0.00116 0.06580 -0.38607 -0.00054 0.93388 -0.28492 1.57609 3.05151 0.00851 0.04517 -1.05887 1.27772 -0.00004 -0.68837 -0.20833 -0.00130 0.34789 0.00179 -0.93595 -0.24741 -0.15236 0.59026 0.06727 1.10741 -0.06936 1.21717 1.24730 0.46843 0.83710 -0.65564 -2.25135 3.35925 -0.32321 -2.33594 0.00020 -0.02426 0.00008 -0.00008 -0.08940 -0.04294 0.01545 0.00002 -0.04764 -0.00855 -0.00012 -0.29808 -0.10256 0.12350 0.02237 -0.11798 0.03618 0.05859 -0.05206 -0.00061 -0.00003 -0.06130 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 0.74384 1.22402 0.97421 1.01157 1.08774 0.91160 1.80123 1.79839 1.78853 0.22742 0.22753 0.22838 0.90439 0.86987 0.74375 0.92145 0.84181 0.61507 0.74384 1.22402 0.97421 1.01157 1.08775 0.91160 1.80124 1.79838 1.78853 0.22742 0.22753 0.22838 0.90449 0.86973 0.74378 0.92163 0.84159 0.61518 0.74381 1.22404 0.97438 1.00986 1.08901 0.92305 1.79658 1.79003 1.80231 0.22729 0.22774 0.22752 0.85103 0.76855 0.91611 0.80035 0.66525 0.95929 1.17434 0.81401 0.75911 0.28455 0.88058 0.93659 0.80070 -0.29541 -0.21892 0.22210 1.17432 0.81398 0.75129 0.52218 0.91066 0.95593 0.77349 -0.04204 0.19801 0.20421 1.17435 0.81405 0.75397 0.53883 0.93429 0.93256 0.76931 0.13595 0.16062 0.23616 1.17440 0.81386 0.71041 1.03938 0.93246 0.90995 0.75011 0.17485 0.32943 0.09213 1.17436 0.81398 0.75486 0.59870 0.91343 0.85876 0.83201 -0.01350 -0.04286 0.25226 1.17438 0.81413 0.75842 0.49888 0.92461 0.94444 0.75649 -0.01831 0.10531 0.23443 1.17436 0.81407 0.75525 0.50948 0.95612 0.90572 0.76882 0.17002 -0.06096 0.22227 0.51240 0.20134 0.51906 0.23600 0.51172 0.13899 0.51841 0.23805 0.51527 0.22420 -0.9269 -2.8229 -0.0004 2.9712 -79.7804 -73.1844 -82.9667 0.2277 -0.0001 0.0025 -1.1366 5.4594 -4.3228 0.2277 -0.0001 0.0025 -79.6948 -74.8643 -0.0042 -17.3360 -41.0314 -0.0079 -19.8248 -16.5644 -0.0035 0.0025 -2189.7278 -698.1444 -397.1798 39.7231 0.0294 44.7422 0.0080 0.0375 -0.0083 -470.5229 -444.1012 -197.2095 0.0235 -0.0004 16.7396 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.43389999999994 AuxInfo=1/0/N:9,6,10,5,4,8,7,3,1,2/E:(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClClClC3C3C3CC3C3C3HHHHH/rB:;;;s4;s4;s1s2s4;s3s5;s6;s8s9;s5;s6;s7;s9;s10;/rC:;;;;;;;;;;;;;;; 0.000000 3.060094 0.000000 5.806674 5.806402 0.000000 2.811441 2.811446 4.104636 0.000000 3.327307 3.327067 2.786573 1.417952 0.000000 3.875831 3.876123 4.623793 1.416816 2.457000 0.000000 1.884460 1.884464 5.325211 1.501248 2.541721 2.511873 0.000000 4.605947 4.605846 1.821711 2.425958 1.402965 2.802092 3.813616 0.000000 5.028949 5.029267 4.101322 2.450825 2.835277 1.413743 3.814781 2.426467 0.000000 5.343191 5.343349 2.789901 2.836917 2.465263 2.452469 4.337876 1.411844 1.411556 0.000000 3.146989 3.146443 2.923714 2.185287 1.093715 3.449769 2.766756 2.178212 3.928987 3.455624 0.000000 4.108616 4.109040 5.719588 2.182957 3.449980 1.095799 2.714249 3.897890 2.178523 3.443158 4.356185 0.000000 2.418738 2.418754 6.245943 2.183142 3.471917 2.630655 1.096188 4.608919 4.042182 4.864886 3.837172 2.365789 0.000000 5.924418 5.924848 4.960308 3.443679 3.930064 2.179181 4.689772 3.420093 1.094789 2.170455 5.023772 2.509457 4.723920 0.000000 6.386138 6.386327 2.915306 3.930656 3.450389 3.449336 5.431682 2.180231 2.187057 1.093823 4.351250 4.354035 5.940274 2.514682 0.000000 1.1941387 0.4527638 0.4169894 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= 132 132 132 132 132 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= 3403 NPrTT= 16153 LenC2= 3037 LenP2D= 10027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 9.69D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1649.12904470612 -1649.16130763137 -0.032262925241 -1649.26590202166 -0.104594390297 -1649.26644238225 -0.000540360589 -1649.28650078481 -0.020058402554 -1649.28693304917 -0.000432264360 -1649.28700379294 -0.000070743778 -1649.28700704565 -0.000003252707 -1649.28726697079 -0.000259925142 -1649.28726633141 0.000000639384 -1649.28726737764 -0.000001046233 -1649.28726742789 -0.000000050248 -1649.28726743832 -0.000000010432 -1649.28726743888 -0.000000000553 -1649.28726743891 -0.000000000036 -1649.28726743893 -0.000000000017 -1649.28726744 16 1.644785768361e+03 -5.368527769156e+03 1.342806351878e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214979. IVT= 74324 IEndB= 74324 NGot= 4160749568 MDV= 4119764710 LenX= 4119764710 LenY= 4119746313 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.64674044e-01 -1.11061185e+00 -1.40244584e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 17 17 6 6 6 6 6 6 6 1 1 1 1 1 0.012942521 0.017957901 0.032903734 0.012905236 0.017974172 -0.032877532 -0.026074719 0.035931882 -0.000002189 0.004990159 0.000621827 -0.000065968 -0.002019339 0.014361739 0.000015475 0.005744524 -0.012185261 0.000005498 -0.010914291 -0.032300893 -0.000016861 0.021743471 -0.023805683 0.000033875 -0.003273689 -0.006086493 -0.000008455 -0.015423968 -0.006257002 0.000002211 0.002693763 0.004043683 -0.000001539 0.005148586 -0.004229256 0.000003813 0.000275987 -0.002706402 0.000013789 -0.003027846 -0.004831128 -0.000001974 -0.005710396 0.001510914 -0.000003875 0.035931882 0.013499691 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1649.30012996593 -1649.30021524180 -0.000085275871 -1649.30020742896 0.000007812836 -1649.30022259420 -0.000015165239 -1649.30022275380 -0.000000159596 -1649.30022284966 -0.000000095864 -1649.30022285738 -0.000000007719 -1649.30022285776 -0.000000000379 -1649.30022285783 -0.000000000075 -1649.30022285784 -0.000000000005 -1649.30022286 10 1.644022792939e+03 -5.328960506864e+03 1.323524167431e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214979. IVT= 74324 IEndB= 74324 NGot= 4160749568 MDV= 4119764710 LenX= 4119764710 LenY= 4119746313 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= 9045 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 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 -100.714805 -100.711084 -100.711083 -10.032372 -9.986365 -9.957239 -9.941538 -9.940857 -9.940687 -9.939917 -9.193807 -9.189735 -9.189719 -7.019667 -7.015894 -7.015892 -7.005824 -7.005398 -7.001870 -7.001867 -7.001357 -7.001352 -0.839441 -0.817198 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217.482750 217.548156 217.708953 137.016879 137.017023 137.017029 15.959198 15.956454 15.955357 15.955033 15.954870 15.954056 15.955974 21.398102 21.398299 21.398329 20.478966 20.479105 20.479174 20.497578 20.497708 20.497486 20.497558 20.498064 20.498150 1.841727 2.227871 2.350795 3.177833 1.882639 2.037094 1.979587 1.607283 1.704412 1.191892 1.413423 1.593526 1.303081 1.852083 1.710822 1.615830 1.262774 1.557735 1.587882 1.778873 2.326785 2.096179 2.394860 2.325500 2.407761 1.677057 1.745701 1.782115 2.781745 1.531646 2.677384 2.130095 1.748563 1.319898 1.246900 1.227006 1.292913 1.428237 1.608625 1.063926 1.142384 1.397121 1.225562 1.206718 1.348939 1.327491 1.417743 2.000949 1.998019 1.913758 1.993166 1.486470 1.908665 2.154961 1.599314 1.863666 1.629177 2.405735 2.313261 1.650902 2.142868 2.629957 2.540641 3.094938 2.833791 2.249892 3.251426 2.821226 2.836234 3.286805 2.834233 3.217764 2.953343 3.256352 2.832551 3.024898 2.810568 2.840402 2.964994 3.828748 2.990003 3.041798 3.301719 3.175224 3.306774 3.171768 2.620164 2.728618 2.755103 2.974937 16.518615 16.523811 16.517719 16.552330 16.564930 16.527547 16.519696 16.581210 16.524425 34.760515 34.761455 34.865389 57.408278 57.408715 57.404017 57.397284 57.389136 57.398320 57.382337 561.680884 561.751636 561.932647 1.644022792939D+03 PT352.700S 2017-06-14T14:30:37.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl C C C C C C C H H H H H 0.079200 0.079138 0.003788 0.642347 -0.262029 -0.450081 -0.926979 -0.142004 -0.192772 -0.215154 0.286253 0.244942 0.349292 0.243538 0.260522 0.00000 -9.95724 -9.94154 -9.94086 -9.94069 -9.93992 -9.19381 -9.18973 -9.18972 -7.01967 -7.01589 -7.01589 -7.00582 -7.00540 -7.00187 -7.00187 -7.00136 -7.00135 -0.83944 -0.81720 -0.77635 -0.74926 -0.71654 -0.69301 -0.62731 -0.57285 -0.55254 -0.49039 -0.45936 -0.44097 -0.41458 -0.41141 -0.40560 -0.39974 -0.36508 -0.35171 -0.34107 -0.30632 -0.28895 -0.28481 -0.28068 -0.27146 -0.26885 -0.25019 -0.24012 -0.09260 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0.33101 -0.39582 0.00124 0.71950 -0.00006 -0.18928 -0.46543 0.00056 -0.75999 -0.28582 2.29396 -2.09060 -1.66806 0.99297 0.00401 -1.17304 -0.71962 0.00067 0.19347 0.00045 0.41230 0.00053 -0.82579 -0.25036 0.15375 0.58046 0.08620 0.00065 1.18619 1.39888 0.87127 0.13446 0.91624 0.16716 -2.24874 3.31447 -0.46195 -2.39158 0.00003 -0.02890 -0.00002 -0.05433 -0.00209 -0.07532 -0.00009 0.00001 -0.05433 -0.00153 -0.00004 -0.29135 -0.10077 0.12030 0.01112 -0.11274 0.03440 0.04910 -0.06308 0.00055 -0.00001 -0.05961 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 0.74386 1.22399 0.97449 1.01178 1.08904 0.92071 1.80086 1.79800 1.78797 0.22775 0.22792 0.22887 0.89597 0.86047 0.73097 0.93673 0.86575 0.65794 0.74386 1.22399 0.97449 1.01178 1.08904 0.92070 1.80086 1.79799 1.78798 0.22775 0.22792 0.22887 0.89599 0.86031 0.73112 0.93675 0.86551 0.65817 0.74384 1.22401 0.97467 1.01028 1.08963 0.92874 1.79582 1.78916 1.80246 0.22776 0.22829 0.22783 0.83615 0.75112 0.91425 0.82404 0.70016 0.97762 1.17438 0.81407 0.75944 0.32345 0.87140 0.92493 0.79703 -0.28907 -0.22372 0.22318 1.17436 0.81400 0.75320 0.54257 0.90344 0.95174 0.76457 -0.02780 0.19328 0.20468 1.17440 0.81408 0.75441 0.55504 0.92512 0.92353 0.76114 0.13309 0.14309 0.23952 1.17463 0.81384 0.71717 1.03566 0.91016 0.87564 0.70011 0.15801 0.29225 0.11942 1.17451 0.81398 0.75309 0.63383 0.88904 0.82342 0.82067 -0.03640 -0.04485 0.25135 1.17442 0.81416 0.75848 0.51312 0.91418 0.93758 0.75248 -0.01992 0.10616 0.23750 1.17440 0.81410 0.75656 0.52927 0.95414 0.89456 0.76043 0.16597 -0.05351 0.22447 0.50750 0.20338 0.51418 0.24487 0.50905 0.15695 0.51385 0.24496 0.51046 0.22616 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl C C C C C C C H H H H H 0.016926 0.016923 -0.045839 0.624904 -0.274051 -0.423409 -0.796897 -0.078649 -0.188149 -0.220383 0.289120 0.240946 0.333995 0.241188 0.263376 0.00000 -4.35649807e-01 -1.30945242e+00 -2.65927571e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1073 -3.3283 -0.0007 3.5077 -81.0460 -73.2652 -83.7193 0.5522 -0.0016 0.0019 -1.7025 6.0783 -4.3758 0.5522 -0.0016 0.0019 -84.7769 -80.3746 -0.0022 -16.8365 -45.9518 -0.0050 -20.8053 -17.8480 -0.0064 0.0042 -2305.1986 -730.3564 -428.8054 44.1057 0.0135 48.7393 0.0215 0.0366 0.0114 -494.7024 -469.8654 -208.8033 0.0128 0.0010 18.3451 0 -1649.3002229 9.111E-9 2.718E-4 -1.2657862,4.5190753,-3.253289,0.4105543,-0.0011846,0.0014188 C01 [X(C7H5Cl3)] -0.4356498 -1.3094524 -0.0002659 @ -0.000035297 -0.000139118 -0.000283204 -0.000035448 -0.000140751 0.000285919 0.000006234 -0.000060309 -0.000000011 0.001139486 -0.000211048 0.000003902 -0.000336626 0.000247127 -0.000002235 -0.000287982 0.000261094 0.000001845 -0.000908335 0.000063313 -0.000005806 0.000090323 -0.000334227 0.000003656 0.000093223 -0.000281942 -0.000000954 -0.000046880 0.000562448 -0.000002525 -0.000036671 -0.000120807 0.000000224 -0.000057730 0.000039870 0.000000071 0.000182864 0.000069038 -0.000000548 0.000117192 0.000077269 0.000000061 0.000115646 -0.000031957 -0.000000394 190.43389999999994 AuxInfo=1/0/N:9,6,10,5,4,8,7,3,1,2/E:(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClClClC3C3C3CC3C3C3HHHHH/rB:;;;s4;s4;s1s2s4;s3s5;s6;s8s9;s5;s6;s7;s9;s10;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000084803 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C7H5Cl3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 190.43389999999994 0 1 AuxInfo=1/0/N:9,6,10,5,4,8,7,3,1,2/E:(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClClClC3C3C3CC3C3C3HHHHH/rB:;;;s4;s4;s1s2s4;s3s5;s6;s8s9;s5;s6;s7;s9;s10;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30616.inp" -scrdir="/scratch/" chk=000084803-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 000084803 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 35 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 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 3 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| 0.001200 0.000275 0.004084 0.001234 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.301628e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 712.1132722975 134 296 134 49 49 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 0 190.43389999999994 AuxInfo=1/0/N:9,6,10,5,4,8,7,3,1,2/E:(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClClClC3C3C3CC3C3C3HHHHH/rB:;;;s4;s4;s1s2s4;s3s5;s6;s8s9;s5;s6;s7;s9;s10;/rC:;;;;;;;;;;;;;;; 0.000000 3.060094 0.000000 5.806674 5.806402 0.000000 2.811442 2.811446 4.104636 0.000000 3.327307 3.327067 2.786573 1.417952 0.000000 3.875831 3.876123 4.623793 1.416816 2.457000 0.000000 1.884460 1.884465 5.325211 1.501248 2.541721 2.511873 0.000000 4.605947 4.605846 1.821711 2.425958 1.402965 2.802091 3.813615 0.000000 5.028949 5.029266 4.101323 2.450825 2.835277 1.413743 3.814780 2.426467 0.000000 5.343191 5.343349 2.789902 2.836918 2.465264 2.452469 4.337876 1.411844 1.411557 0.000000 3.146989 3.146443 2.923714 2.185287 1.093715 3.449769 2.766756 2.178211 3.928987 3.455624 0.000000 4.108616 4.109040 5.719588 2.182956 3.449979 1.095799 2.714249 3.897890 2.178523 3.443158 4.356184 0.000000 2.418738 2.418755 6.245943 2.183143 3.471917 2.630656 1.096188 4.608919 4.042182 4.864887 3.837172 2.365789 0.000000 5.924419 5.924848 4.960308 3.443679 3.930064 2.179181 4.689772 3.420093 1.094789 2.170455 5.023772 2.509457 4.723920 0.000000 6.386138 6.386327 2.915307 3.930656 3.450390 3.449336 5.431682 2.180231 2.187057 1.093823 4.351250 4.354035 5.940274 2.514682 0.000000 C7H5Cl3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.43389999999994 AuxInfo=1/0/N:9,6,10,5,4,8,7,3,1,2/E:(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClClClC3C3C3CC3C3C3HHHHH/rB:;;;s4;s4;s1s2s4;s3s5;s6;s8s9;s5;s6;s7;s9;s10;/rC:;;;;;;;;;;;;;;; 1.1941384 0.4527637 0.4169893 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= 3403 NPrTT= 16153 LenC2= 3037 LenP2D= 10027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 9.69D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1649.16306099242 -1649.18112591636 -0.018064923940 -1649.27748882237 -0.096362906010 -1649.28491737101 -0.007428548645 -1649.29967335715 -0.014755986135 -1649.30015029852 -0.000476941377 -1649.30022400216 -0.000073703641 -1649.30022770539 -0.000003703222 -1649.30020781925 0.000019886131 -1649.30020667533 0.000001143928 -1649.30020824355 -0.000001568219 -1649.30020823997 0.000000003576 -1649.30020826457 -0.000000024598 -1649.30020826533 -0.000000000762 -1649.30020826537 -0.000000000036 -1649.30020826540 -0.000000000030 -1649.30020826538 0.000000000019 -1649.30020827 17 1.644022664817e+03 -5.328959846408e+03 1.323523701028e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214927. IVT= 74272 IEndB= 74272 NGot= 939524096 MDV= 898539290 LenX= 898539290 LenY= 898520893 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= 9045 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= 939523808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42145416. 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= 9045 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= 8.68D-15 2.08D-09 XBig12= 2.47D+02 8.72D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 8.68D-15 2.08D-09 XBig12= 4.74D+01 1.60D+00. 45 vectors produced by pass 2 Test12= 8.68D-15 2.08D-09 XBig12= 4.62D-01 1.30D-01. 45 vectors produced by pass 3 Test12= 8.68D-15 2.08D-09 XBig12= 2.67D-04 2.14D-03. 41 vectors produced by pass 4 Test12= 8.68D-15 2.08D-09 XBig12= 8.56D-08 3.72D-05. 7 vectors produced by pass 5 Test12= 8.68D-15 2.08D-09 XBig12= 1.39D-11 4.38D-07. 3 vectors produced by pass 6 Test12= 8.68D-15 2.08D-09 XBig12= 2.02D-15 5.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 231 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.755 0.383 106.554 0.003 0.001 67.838 228.233 -0.281 214.862 0.006 0.001 120.376 (Enter /mnt/data/applications/G09/g09/l716.exe) PT383S 2017-06-14T14:32:36.000+02:00 -100.71482 -100.71108 -100.71108 -10.03238 -9.98638 -9.95725 -9.94154 -9.94087 -9.94070 -9.93993 -9.19382 -9.18973 -9.18972 -7.01968 -7.01589 -7.01589 -7.00584 -7.00542 -7.00187 -7.00186 -7.00135 -7.00135 -0.83944 -0.81720 -0.77635 -0.74926 -0.71655 -0.69302 -0.62731 -0.57285 -0.55254 -0.49039 -0.45937 -0.44098 -0.41459 -0.41142 -0.40560 -0.39974 -0.36509 -0.35172 -0.34107 -0.30632 -0.28895 -0.28481 -0.28068 -0.27146 -0.26885 -0.25019 -0.24012 -0.09261 -0.06925 -0.06626 -0.02716 -0.00855 0.07676 0.08474 0.09308 0.11304 0.12757 0.13794 0.16171 0.17575 0.21056 0.23839 0.24217 0.25197 0.27141 0.28613 0.31426 0.31690 0.32888 0.34325 0.34946 0.35044 0.36778 0.38337 0.38792 0.39058 0.41117 0.42643 0.44858 0.46043 0.48572 0.51745 0.57781 0.58724 0.59069 0.60527 0.60827 0.62858 0.66098 0.67047 0.68879 0.71348 0.73291 0.73816 0.74657 0.78321 0.84669 0.87979 0.89617 0.93941 0.95071 0.97977 0.99378 1.05490 1.06517 1.12854 1.14257 1.23229 1.27983 1.43185 5.86144 5.86497 5.88330 5.88841 5.89568 5.89722 5.89897 5.91117 5.91453 8.60776 8.67519 8.80593 22.24086 22.47383 22.50413 22.56268 22.62068 22.65121 22.74429 217.48275 217.54816 217.70894 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl C C C C C C C H H H H H 0.016957 0.016954 -0.045864 0.624902 -0.274172 -0.423271 -0.797030 -0.078613 -0.188175 -0.220352 0.289175 0.240911 0.334009 0.241196 0.263372 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl Cl C C C C C C C 0.016957 0.016954 -0.045864 0.624902 0.015003 -0.182361 -0.463021 -0.078613 0.053022 0.043020 0.00000 3.22209797e-01 1.34193531e+00 -2.65055711e-04 1.28754964e+02 3.83222620e-01 1.06553545e+02 2.61975650e-03 6.45426321e-04 6.78380214e+01 -9.4840 -6.7487 -0.0020 -0.0016 -0.0006 6.6496 20.6520 87.4271 112.7289 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 19.8827 87.4271 112.7289 183.1185 215.4256 268.5388 289.0038 347.0897 387.3947 435.5307 535.2481 570.5968 647.8973 653.2660 701.4592 702.3836 796.1269 874.9392 889.3677 911.5470 979.2664 984.0809 1073.7869 1091.0626 1180.5912 1190.4409 1193.1972 1233.6253 1300.0104 1383.2020 1424.7239 1460.9965 1579.8095 1601.0892 3135.5990 3138.7881 3156.6354 3169.4987 3177.4598 10.0761 9.7844 18.6923 5.3739 14.3700 5.4512 7.6332 7.8371 12.2119 3.0844 6.8941 6.9177 5.2277 6.7577 2.1969 6.8881 1.4829 5.7469 1.4991 1.4043 1.3438 6.0155 2.1472 1.5899 1.0985 1.0709 1.4219 1.9289 1.3634 8.7375 2.5711 2.4400 6.4932 6.6849 1.0890 1.0888 1.0928 1.0933 1.0985 0.0023 0.0441 0.1400 0.1062 0.3929 0.2316 0.3756 0.5563 1.0798 0.3447 1.1637 1.3270 1.2929 1.6991 0.6369 2.0022 0.5538 2.5920 0.6986 0.6875 0.7592 3.4323 1.4587 1.1151 0.9021 0.8942 1.1927 1.7295 1.3576 9.8494 3.0749 3.0686 9.5482 10.0967 6.3083 6.3199 6.4158 6.4712 6.5344 0.0131 0.0305 1.0970 0.0427 3.9128 0.2627 2.5505 1.8676 8.0626 3.3093 37.1661 29.1087 56.5958 14.2300 133.9595 57.3060 17.1716 28.6939 6.6732 0.0367 0.2327 2.8536 24.2260 0.1034 1.1423 13.7642 27.5561 72.5289 10.8365 1.7329 36.8716 12.2762 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