Gaussian 09 GINC-KIMIK2133 CBGUSER 000086254 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 194.42259999999993 0 1 AuxInfo=1/0/N:10,9,8,7,6,5,3,2,1,4/CRV:5.3,10.1/rA:19ClClClO1CC3CCCCHHHHHHHHH/rB:;;;s1;s4s5;s2s6;s3s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25279.inp" -scrdir="/scratch/" chk=000086254.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 000086254 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 35 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 5 5 5 6 7 7 8 8 9 9 9 10 10 10 5 7 8 6 6 8 9 7 10 11 12 13 14 15 16 17 18 19 1.8043 1.7814 1.7852 1.2349 1.5402 1.535 1.5351 1.5244 1.52 1.0914 1.0936 1.0957 1.0968 1.096 1.0955 1.0952 1.096 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 1 1 6 6 8 4 4 5 2 2 2 6 6 10 3 3 3 5 5 12 5 5 5 14 14 15 7 7 7 17 17 18 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 8 9 8 9 9 5 7 7 6 10 11 10 11 11 5 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 105.943 108.4396 106.809 112.8292 110.8828 111.5651 120.9911 120.1506 118.8572 107.2245 110.1832 107.3912 111.0353 111.4121 109.505 112.8183 106.4274 106.6747 112.4649 110.88 107.2054 111.4837 111.407 111.654 107.7173 106.6243 107.7145 110.6673 111.8257 111.0173 107.2198 107.8674 108.0694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 8 8 9 9 1 1 1 6 6 6 9 9 9 1 1 1 6 6 6 8 8 8 4 4 4 5 5 5 2 2 2 6 6 6 11 11 11 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 4 7 4 7 4 7 3 12 13 3 12 13 3 12 13 14 15 16 14 15 16 14 15 16 2 10 11 2 10 11 17 18 19 17 18 19 17 18 19 -115.9039 64.4775 125.5952 -54.0234 -0.3803 -179.9989 -177.3471 -56.9507 63.0705 -60.3134 60.083 -179.8958 65.2947 -174.3089 -54.2878 56.6439 -63.7257 175.7914 -58.3403 -178.7098 60.8072 174.9827 54.6132 -65.8698 -62.5098 57.9039 -179.7484 117.1122 -122.4742 -0.1265 179.1147 59.6491 -61.135 60.4697 -58.996 -179.7801 -62.9778 177.5565 56.7724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 114 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 19 19 19 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= 4095 NPrTT= 19149 LenC2= 3784 LenP2D= 12232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.76D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00286 0.00326 0.00493 0.00618 0.00758 0.02902 0.03267 0.04252 0.05016 0.05500 0.05642 0.05749 0.05860 0.06064 0.06241 0.07143 0.09262 0.10936 0.14204 0.15648 0.15750 0.15953 0.16002 0.16014 0.16099 0.16133 0.17084 0.17949 0.19628 0.20900 0.22743 0.24013 0.25109 0.25975 0.26832 0.27175 0.28996 0.29632 0.29940 0.30310 0.33977 0.34047 0.34136 0.34155 0.34204 0.34227 0.34293 0.34470 0.34743 0.35213 0.89057 RFO step: Lambda=-2.75442535D-07. 1 2 3 0.00178042 0.00000244 0.00000000 0.00000393 0.00000376 0.00000376 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 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 3.71031 3.63040 3.56785 2.36712 2.93723 2.90137 2.88037 2.91255 2.87862 2.07712 2.07546 2.07697 2.07969 2.08336 2.08541 2.09161 2.08149 2.08241 1.78461 1.78914 1.86740 2.01184 1.97207 2.00648 2.09487 2.11333 2.07417 1.83917 1.90380 1.80714 1.97618 1.95525 1.96878 1.92038 1.84234 1.84696 1.97627 1.92968 1.94172 1.93178 1.92777 1.90551 1.91190 1.88379 1.90232 1.90909 1.93015 1.92897 1.88919 1.89431 1.91132 -2.07523 1.02343 2.28213 -0.90239 -0.07427 3.02439 3.04604 -1.18026 1.01213 -1.31402 0.74286 2.93526 1.02683 3.08372 -1.00707 1.02662 -1.09387 3.09780 -0.92393 -3.04443 1.14724 3.00035 0.87986 -1.21166 -1.52165 0.55772 2.80825 1.66334 -2.54047 -0.28994 -3.06997 1.13415 -0.98534 1.17144 -0.90763 -3.02711 -1.07213 3.13199 1.01251 0.00015 0.00004 -0.00010 -0.00007 -0.00001 -0.00009 -0.00002 -0.00005 0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00004 -0.00002 0.00003 0.00009 -0.00012 -0.00005 0.00006 -0.00003 -0.00002 0.00003 0.00000 -0.00004 0.00005 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00003 0.00000 0.00004 0.00001 0.00003 0.00001 -0.00003 -0.00001 -0.00003 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00001 0.00002 0.00003 -0.00005 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00007 -0.00006 -0.00015 -0.00004 -0.00008 -0.00015 -0.00002 -0.00005 -0.00008 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 0.00001 -0.00001 -0.00005 -0.00002 -0.00024 0.00028 0.00018 0.00014 -0.00010 -0.00021 0.00003 0.00004 -0.00009 -0.00005 0.00008 0.00010 0.00008 -0.00011 -0.00009 0.00002 0.00020 0.00001 -0.00005 -0.00012 -0.00003 -0.00005 0.00003 0.00003 0.00001 0.00000 -0.00002 0.00005 -0.00001 0.00002 -0.00005 -0.00001 0.00000 -0.00087 0.00013 -0.00111 -0.00012 -0.00084 0.00015 -0.00070 -0.00047 -0.00065 -0.00077 -0.00054 -0.00072 -0.00099 -0.00075 -0.00094 -0.00010 -0.00010 -0.00011 0.00014 0.00014 0.00013 0.00025 0.00025 0.00024 0.00048 0.00058 0.00044 -0.00053 -0.00042 -0.00057 -0.00013 -0.00009 -0.00009 -0.00017 -0.00013 -0.00013 -0.00001 0.00003 0.00002 0.00140 0.00076 -0.00011 -0.00005 0.00021 -0.00009 -0.00003 -0.00014 0.00007 -0.00005 0.00000 0.00003 -0.00003 -0.00003 0.00008 0.00001 0.00007 -0.00003 -0.00057 -0.00043 -0.00004 0.00014 0.00035 0.00030 0.00001 0.00022 -0.00022 -0.00063 0.00010 -0.00060 0.00006 0.00055 0.00036 0.00002 0.00003 0.00007 0.00006 -0.00011 -0.00006 0.00015 0.00012 -0.00046 0.00014 0.00004 0.00001 -0.00016 -0.00019 0.00006 0.00016 0.00010 0.00004 0.00193 0.00227 0.00271 0.00305 0.00171 0.00205 -0.00146 -0.00136 -0.00149 -0.00233 -0.00223 -0.00236 -0.00129 -0.00120 -0.00132 0.00092 0.00057 0.00077 0.00145 0.00110 0.00130 0.00053 0.00018 0.00038 -0.00148 -0.00173 -0.00069 -0.00182 -0.00206 -0.00102 -0.00037 -0.00036 -0.00032 0.00031 0.00032 0.00036 -0.00083 -0.00082 -0.00078 0.00133 0.00070 -0.00027 -0.00009 0.00012 -0.00024 -0.00006 -0.00018 -0.00001 -0.00008 -0.00003 0.00000 -0.00007 -0.00006 0.00009 0.00000 0.00002 -0.00005 -0.00082 -0.00015 0.00014 0.00028 0.00025 0.00010 0.00006 0.00028 -0.00029 -0.00068 0.00018 -0.00050 0.00014 0.00044 0.00027 0.00004 0.00023 0.00008 0.00001 -0.00024 -0.00009 0.00010 0.00016 -0.00043 0.00014 0.00003 -0.00002 -0.00011 -0.00020 0.00008 0.00011 0.00009 0.00004 0.00106 0.00239 0.00160 0.00294 0.00087 0.00220 -0.00215 -0.00183 -0.00214 -0.00309 -0.00277 -0.00308 -0.00227 -0.00195 -0.00226 0.00082 0.00047 0.00066 0.00159 0.00124 0.00143 0.00078 0.00042 0.00062 -0.00100 -0.00114 -0.00025 -0.00235 -0.00249 -0.00159 -0.00050 -0.00045 -0.00041 0.00014 0.00019 0.00023 -0.00084 -0.00079 -0.00076 3.71165 3.63110 3.56758 2.36703 2.93735 2.90113 2.88031 2.91237 2.87861 2.07704 2.07543 2.07697 2.07961 2.08331 2.08550 2.09161 2.08151 2.08236 1.78379 1.78899 1.86755 2.01212 1.97232 2.00658 2.09493 2.11361 2.07388 1.83849 1.90398 1.80664 1.97632 1.95569 1.96905 1.92042 1.84257 1.84705 1.97628 1.92944 1.94163 1.93189 1.92792 1.90508 1.91204 1.88382 1.90230 1.90898 1.92995 1.92905 1.88931 1.89439 1.91136 -2.07417 1.02582 2.28373 -0.89946 -0.07340 3.02660 3.04388 -1.18209 1.00999 -1.31711 0.74010 2.93218 1.02456 3.08177 -1.00933 1.02744 -1.09341 3.09846 -0.92234 -3.04319 1.14868 3.00113 0.88028 -1.21104 -1.52265 0.55658 2.80800 1.66100 -2.54295 -0.29154 -3.07047 1.13370 -0.98575 1.17158 -0.90743 -3.02688 -1.07297 3.13120 1.01175 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000035 0.006890 0.001780 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.539845e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 5 5 5 6 7 7 8 8 9 9 9 10 10 10 5 7 8 6 6 8 9 7 10 11 12 13 14 15 16 17 18 19 1.9634 1.9211 1.888 1.2526 1.5543 1.5353 1.5242 1.5413 1.5233 1.0992 1.0983 1.0991 1.1005 1.1025 1.1036 1.1068 1.1015 1.102 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 1 1 6 6 8 4 4 5 2 2 2 6 6 10 3 3 3 5 5 12 5 5 5 14 14 15 7 7 7 17 17 18 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 8 9 8 9 9 5 7 7 6 10 11 10 11 11 5 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 102.2506 102.5102 106.9944 115.2699 112.991 114.9631 120.0274 121.0848 118.841 105.3764 109.0795 103.5418 113.227 112.0276 112.8026 110.0296 105.5585 105.8233 113.2322 110.5627 111.2524 110.6829 110.4529 109.1775 109.5439 107.9331 108.9949 109.383 110.5895 110.5219 108.2429 108.5357 109.5106 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 8 8 9 9 1 1 1 6 6 6 9 9 9 1 1 1 6 6 6 8 8 8 4 4 4 5 5 5 2 2 2 6 6 6 11 11 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 10 10 10 10 4 7 4 7 4 7 3 12 13 3 12 13 3 12 13 14 15 16 14 15 16 14 15 16 2 10 11 2 10 11 17 18 19 17 18 19 17 18 -118.9019 58.6383 130.7566 -51.7033 -4.2551 173.285 174.525 -67.6241 57.9909 -75.2879 42.563 168.178 58.8333 176.6842 -57.7008 58.8211 -62.6744 177.4907 -52.9374 -174.4328 65.7323 171.9076 50.4121 -69.4228 -87.1842 31.9552 160.9007 95.3026 -145.558 -16.6125 -175.8965 64.9817 -56.4556 67.1186 -52.0032 -173.4405 -61.4286 179.4497 -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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.42259999999993 AuxInfo=1/0/N:10,9,8,7,6,5,3,2,1,4/CRV:5.3,10.1/rA:19ClClClO1CC3CCCCHHHHHHHHH/rB:;;;s1;s4s5;s2s6;s3s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.865421 0.000000 4.369595 3.740990 0.000000 3.587852 3.081992 3.804533 0.000000 1.804289 3.823640 2.769217 2.419850 0.000000 2.674721 2.665645 3.223168 1.234901 1.540151 0.000000 3.236886 1.781449 3.810274 2.395797 2.638581 1.524404 0.000000 2.713587 3.868618 1.785239 3.542171 1.534954 2.561755 3.132055 0.000000 2.685850 4.956869 3.251876 2.748989 1.535069 2.532587 3.954608 2.538630 0.000000 3.785158 2.711579 5.302501 2.963230 3.715143 2.509542 1.520044 4.507286 4.879919 0.000000 2.963308 2.350974 3.773036 3.287883 2.686868 2.174818 1.091432 2.801064 4.188116 2.147002 0.000000 2.903908 3.556804 2.342519 3.991678 2.198870 2.847799 2.847506 1.093636 3.502365 4.208684 2.191688 0.000000 2.936226 4.954737 2.347354 4.434267 2.180685 3.512109 4.154015 1.095665 2.752899 5.452991 3.715287 1.762216 0.000000 2.851449 5.381095 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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 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 O 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|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74383 1.22402 0.97435 1.01115 1.08341 0.93637 1.80257 1.78844 1.79716 0.22733 0.22855 0.22779 0.92091 0.74082 0.85233 0.95301 0.64511 0.81954 0.74383 1.22404 0.97408 1.01149 1.08519 0.92785 1.80010 1.78597 1.80236 0.22751 0.22866 0.22727 0.89009 0.71072 0.91967 0.89518 0.57944 0.93161 0.74383 1.22404 0.97395 1.01175 1.08735 0.91720 1.80352 1.78644 1.79831 0.22721 0.22849 0.22752 0.93387 0.71770 0.86868 0.95322 0.62033 0.84635 1.13254 0.85910 0.98242 0.85375 1.33709 0.94401 1.09022 0.41023 0.32501 0.19237 1.17450 0.81375 0.72352 0.72154 0.90958 0.76944 0.85779 0.13508 0.03073 0.11203 1.17465 0.81381 0.79156 0.30891 0.91314 0.66780 0.87089 -0.06292 0.16116 -0.00865 1.17433 0.81397 0.72347 0.77270 0.89325 0.78011 0.94810 0.12818 0.04509 0.23861 1.17433 0.81407 0.72755 0.77469 0.98490 0.76887 0.89212 0.29079 0.04418 0.15956 1.17420 0.81430 0.72434 0.67277 0.88658 0.94961 0.88928 0.16143 0.23708 0.12194 1.17420 0.81431 0.72644 0.67164 0.88475 0.89084 0.95362 0.16863 0.13706 0.22504 0.51746 0.19590 0.51330 0.20143 0.50988 0.18929 0.50828 0.23630 0.51109 0.25987 0.50697 0.24065 0.51046 0.26127 0.50749 0.23173 0.51121 0.24399 -1.0852 1.7291 2.4695 3.2041 -76.7296 -85.9720 -82.2885 2.3626 2.4344 -0.9750 4.9337 -4.3086 -0.6251 2.3626 2.4344 -0.9750 5.0531 39.9835 -19.7752 9.2297 22.9090 -7.4469 -1.9357 8.2673 -15.9273 3.6575 -1381.8267 -1063.8567 -421.5802 36.7793 6.0962 20.1231 -13.9022 14.9865 -28.7969 -429.9006 -296.3128 -243.9119 -10.4850 6.5239 11.9238 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.42259999999993 AuxInfo=1/0/N:10,9,8,7,6,5,3,2,1,4/CRV:5.3,10.1/rA:19ClClClO1CC3CCCCHHHHHHHHH/rB:;;;s1;s4s5;s2s6;s3s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.723769 0.000000 4.515274 3.761387 0.000000 3.690166 3.415077 4.046588 0.000000 1.963414 3.686940 2.812041 2.435889 0.000000 2.750631 2.763410 3.457258 1.252627 1.554313 0.000000 3.189953 1.921125 4.174991 2.436826 2.665058 1.541255 0.000000 2.741939 3.537334 1.888023 3.621596 1.535340 2.609709 3.185660 0.000000 2.815607 4.950283 3.240527 2.796212 1.524224 2.567069 3.990547 2.579887 0.000000 4.116251 2.815023 5.602256 2.887766 3.913979 2.558851 1.523298 4.674254 5.034389 0.000000 2.729612 2.426475 4.335651 3.319043 2.746062 2.203266 1.099165 2.988171 4.219564 2.196911 0.000000 2.991728 2.930827 2.425537 3.956336 2.212196 2.798643 2.795091 1.098288 3.540372 4.303014 2.384909 0.000000 2.854628 4.584900 2.429867 4.520337 2.179597 3.542276 4.144098 1.099085 2.833054 5.601103 3.773205 1.813650 0.000000 2.961100 5.442850 4.269502 2.686871 2.172404 2.771665 4.212268 3.520410 1.100523 4.963738 4.526580 4.367457 3.799635 0.000000 2.996482 5.740304 3.501606 3.887320 2.170965 3.519877 4.816402 2.777119 1.102469 5.943671 4.846242 3.817215 2.583227 1.799542 0.000000 3.818002 4.928273 2.862308 2.793275 2.155502 2.850791 4.327747 2.903225 1.103553 5.371820 4.740274 3.874508 3.290430 1.782380 1.795900 0.000000 3.799700 3.809398 6.165994 3.141840 4.031621 2.861556 2.159779 5.006097 5.027845 1.106832 2.543946 4.743482 5.806036 4.766878 5.880202 5.535622 0.000000 4.822262 3.036575 5.767717 2.611902 4.284006 2.759325 2.171131 5.142394 5.186350 1.101478 3.104722 4.903655 6.135975 5.039927 6.199054 5.337390 1.789310 0.000000 4.837343 2.954656 6.225488 3.933959 4.774559 3.508968 2.170642 5.305345 6.013008 1.101963 2.537497 4.732688 6.219767 6.012980 6.874577 6.349776 1.793005 1.799539 0.000000 0.8312164 0.7237076 0.5024937 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= 138 138 138 138 138 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4095 NPrTT= 19149 LenC2= 3769 LenP2D= 12123. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.14D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1688.53711552410 -1688.38996796475 0.147147559355 -1688.65791076325 -0.267942798507 -1688.71944625839 -0.061535495139 -1688.76419402355 -0.044747765160 -1688.76624585853 -0.002051834974 -1688.76634169706 -0.000095838531 -1688.76634896487 -0.000007267810 -1688.76635021720 -0.000001252328 -1688.76654986947 -0.000199652274 -1688.76655009537 -0.000000225904 -1688.76655003294 0.000000062434 -1688.76655011620 -0.000000083260 -1688.76655012631 -0.000000010106 -1688.76655012675 -0.000000000439 -1688.76655012676 -0.000000000013 -1688.76655012677 -0.000000000011 -1688.76655013 17 1.684018847543e+03 -5.708471292606e+03 1.481168240284e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089881. IVT= 81068 IEndB= 81068 NGot= 4160749568 MDV= 4109121720 LenX= 4109121720 LenY= 4109101115 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.26962369e-01 6.80279135e-01 9.71584308e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 17 17 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.003508241 0.030912240 0.028815593 0.016691634 -0.040737262 -0.006119671 -0.001075138 -0.029870714 -0.019648476 0.002571239 0.004133219 -0.024514485 -0.014488861 -0.025558392 -0.030334115 -0.003122322 -0.003693721 0.011033369 -0.008430244 0.031715405 0.010468963 -0.000578793 0.021534859 0.023365253 -0.001447310 0.000288984 -0.005114864 0.006255264 0.005939733 -0.001342490 -0.002597342 -0.000587428 0.005844745 0.004884878 0.001879074 0.003220444 -0.003404582 0.005014140 -0.000400815 0.003260729 0.002529731 -0.000466694 -0.003617958 0.000672635 0.005249852 0.002089843 -0.005446152 -0.001428359 -0.003489492 0.006041397 0.002627157 -0.000320688 -0.002414797 -0.005074453 0.003310903 -0.002352951 0.003819046 0.040737262 0.013400810 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1688.78454853693 -1688.78458439275 -0.000035855826 -1688.78458392569 0.000000467061 -1688.78453735669 0.000046569000 -1688.78453665033 0.000000706361 -1688.78453760954 -0.000000959215 -1688.78453770814 -0.000000098599 -1688.78453771980 -0.000000011652 -1688.78453772019 -0.000000000395 -1688.78453772022 -0.000000000025 -1688.78453772022 0.000000000000 -1688.78453772 11 1.683324923280e+03 -5.668502429999e+03 1.461691041487e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089881. IVT= 81068 IEndB= 81068 NGot= 4160749568 MDV= 4109121720 LenX= 4109121720 LenY= 4109101115 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -100.717893 -100.705894 -100.703367 -18.798210 -10.031440 -10.015482 -9.989167 -9.985049 -9.914030 -9.911921 -9.196311 -9.184427 -9.181810 -7.021681 -7.010582 -7.008936 -7.008483 -7.007759 -6.996578 -6.995980 -6.994034 -6.993667 -0.996772 -0.825771 -0.790003 -0.773739 -0.706824 -0.696963 -0.650892 -0.626385 -0.563993 -0.490093 -0.476899 -0.450380 -0.436058 -0.421275 -0.402122 -0.396716 -0.384069 -0.371892 -0.358903 -0.351082 -0.347299 -0.338877 -0.333650 -0.291991 -0.286879 -0.279162 -0.270271 -0.267010 -0.263146 -0.237769 -0.132901 -0.082669 -0.035286 -0.004560 0.073606 0.079609 0.092393 0.101507 0.108784 0.113624 0.150647 0.155086 0.160660 0.163663 0.165165 0.183415 0.187525 0.214884 0.223738 0.240149 0.250499 0.265448 0.279727 0.288751 0.306029 0.325630 0.335037 0.340700 0.372140 0.373644 0.388235 0.440911 0.454869 0.461378 0.496138 0.508738 0.550818 0.582970 0.599840 0.620150 0.633076 0.675941 0.691696 0.696656 0.711473 0.723702 0.752228 0.758837 0.793389 0.829858 0.834048 0.886377 0.894467 0.909922 0.958950 1.015080 1.018894 1.028846 1.083614 1.092497 1.099007 1.107615 1.124821 1.162513 1.215030 1.250151 1.260726 1.637765 5.868668 5.883737 5.894961 5.901549 5.906051 5.912150 5.915200 5.924562 5.945434 8.586505 8.684013 8.749147 22.359314 22.502259 22.535323 22.566411 22.610776 22.620211 41.499248 217.448470 217.557375 217.634243 137.017059 137.017113 137.017086 29.116412 15.956329 15.959361 15.958055 15.957187 15.955700 15.956176 21.398700 21.398483 21.398632 20.480681 20.479433 20.497078 20.497645 20.479860 20.497532 20.498409 20.497541 20.498090 2.636577 1.949144 2.250227 2.803135 2.592566 2.272782 1.640149 1.741992 1.594092 1.595979 1.179889 1.416451 1.569667 1.392255 1.579574 1.686419 1.437391 1.468455 1.333684 1.460021 1.310771 1.909429 1.769239 2.370175 2.354017 2.315716 2.338740 2.366873 2.434308 2.360182 2.424706 2.553809 2.427989 2.286878 1.279534 1.253382 1.407157 1.339577 1.683243 1.249547 1.019372 1.282589 1.100616 1.057740 1.291000 1.255305 1.302433 1.533081 1.572878 1.485323 1.391191 1.549898 1.590084 1.705321 1.682444 1.630557 1.994731 2.007548 1.756180 2.201767 2.686624 2.532086 2.453887 2.021309 2.050226 2.844525 2.677769 2.515981 3.101321 2.772665 2.851035 2.926116 3.032168 3.019999 2.990960 3.171820 2.963618 3.265979 2.966474 2.910351 3.030568 3.085254 3.103125 2.817346 3.316792 3.184783 3.359179 3.159658 2.620626 2.705808 2.700680 2.895110 2.883996 3.065091 2.773761 2.822247 2.893106 5.158779 16.525572 16.521181 16.537323 16.529654 16.530255 16.563007 16.536090 16.571210 16.514015 34.722756 34.766734 34.804312 57.419282 57.409364 57.394057 57.392164 57.378881 57.381620 105.844600 561.641502 561.754472 561.847667 1.683324923280D+03 PT864.500S 2017-06-13T20:36:07.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl O C C C C C C H H H H H H H H H 0.023325 0.034955 0.030259 -0.126731 -0.247960 0.369671 -0.517826 -0.631066 -0.631528 -0.646531 0.286640 0.285267 0.300833 0.255418 0.229041 0.252386 0.228269 0.260777 0.244802 0.00000 -10.01548 -9.98917 -9.98505 -9.91403 -9.91192 -9.19631 -9.18443 -9.18181 -7.02168 -7.01058 -7.00894 -7.00848 -7.00776 -6.99658 -6.99598 -6.99403 -6.99367 -0.99677 -0.82577 -0.79000 -0.77374 -0.70682 -0.69696 -0.65089 -0.62639 -0.56399 -0.49009 -0.47690 -0.45038 -0.43606 -0.42127 -0.40212 -0.39672 -0.38407 -0.37189 -0.35890 -0.35108 -0.34730 -0.33888 -0.33365 -0.29199 -0.28688 -0.27916 -0.27027 -0.26701 -0.26315 -0.23777 -0.13290 -0.08267 -0.03529 -0.00456 0.07361 0.07961 0.09239 0.10151 0.10878 0.11362 0.15065 0.15509 0.16066 0.16366 0.16517 0.18341 0.18753 0.21488 0.22374 0.24015 0.25050 0.26545 0.27973 0.28875 0.30603 0.32563 0.33504 0.34070 0.37214 0.37364 0.38823 0.44091 0.45487 0.46138 0.49614 0.50874 0.55082 0.58297 0.59984 0.62015 0.63308 0.67594 0.69170 0.69666 0.71147 0.72370 0.75223 0.75884 0.79339 0.82986 0.83405 0.88638 0.89447 0.90992 0.95895 1.01508 1.01889 1.02885 1.08361 1.09250 1.09901 1.10761 1.12482 1.16251 1.21503 1.25015 1.26073 1.63776 5.86867 5.88374 5.89496 5.90155 5.90605 5.91215 5.91520 5.92456 5.94543 8.58651 8.68401 8.74915 22.35931 22.50226 22.53532 22.56641 22.61078 22.62021 41.49925 217.44847 217.55737 217.63424 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 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 -100.71789 -100.70589 -100.70337 -18.79821 -10.03144 -10.01548 -9.98917 -9.98505 -9.91403 -9.91192 -9.19631 -9.18443 -9.18181 -7.02168 -7.01058 -7.00894 -7.00848 -7.00776 -6.99658 -6.99598 -6.99403 -6.99367 -0.99677 -0.82577 -0.79000 -0.77374 -0.70682 -0.69696 -0.65089 -0.62639 -0.56399 -0.49009 -0.47690 -0.45038 -0.43606 -0.42127 -0.40212 -0.39672 -0.38407 -0.37189 -0.35890 -0.35108 -0.34730 -0.33888 -0.33365 -0.29199 -0.28688 -0.27916 -0.27027 -0.26701 -0.26315 -0.23777 -0.13290 -0.08267 -0.03529 -0.00456 0.07361 0.07961 0.09239 0.10151 0.10878 0.11362 0.15065 0.15509 0.16066 0.16366 0.16517 0.18341 0.18753 0.21488 0.22374 0.24015 0.25050 0.26545 0.27973 0.28875 0.30603 0.32563 0.33504 0.34070 0.37214 0.37364 0.38823 0.44091 0.45487 0.46138 0.49614 0.50874 0.55082 0.58297 0.59984 0.62015 0.63308 0.67594 0.69170 0.69666 0.71147 0.72370 0.75223 0.75884 0.79339 0.82986 0.83405 0.88638 0.89447 0.90992 0.95895 1.01508 1.01889 1.02885 1.08361 1.09250 1.09901 1.10761 1.12482 1.16251 1.21503 1.25015 1.26073 1.63776 5.86867 5.88374 5.89496 5.90155 5.90605 5.91215 5.91520 5.92456 5.94543 8.58651 8.68401 8.74915 22.35931 22.50226 22.53532 22.56641 22.61078 22.62021 41.49925 217.44847 217.55737 217.63424 0.39718 0.00001 0.00000 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0.28361 -0.28960 -0.83566 0.83892 -0.28968 0.03666 0.07100 0.49261 -0.32364 0.35530 0.24896 0.19486 0.02021 -0.30875 0.19359 0.18060 0.03894 0.05054 -0.02134 -0.24378 -1.33215 0.02317 -0.64294 -0.29860 -0.07613 0.64352 -1.91101 0.51348 -0.87253 -0.96395 0.03171 -0.71824 -0.54225 -0.51657 0.08117 0.28047 -0.01306 -0.02620 0.03238 -0.02562 -0.00443 0.04292 -0.03006 0.02130 0.02716 -0.03350 0.07394 -0.08676 -0.05757 0.00914 0.05388 -0.00122 -0.10133 0.08173 0.03227 -0.00697 0.01482 -0.01708 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 O 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 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 O 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|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74385 1.22400 0.97459 1.01157 1.08477 0.93468 1.80215 1.79044 1.79415 0.22778 0.22902 0.22859 0.91072 0.75825 0.80709 0.97369 0.74169 0.81090 0.74385 1.22400 0.97445 1.01175 1.08602 0.93259 1.80125 1.78257 1.80302 0.22778 0.22954 0.22768 0.89990 0.65943 0.92258 0.95066 0.57665 0.98037 0.74384 1.22402 0.97422 1.01200 1.08688 0.92623 1.80305 1.78788 1.79612 0.22755 0.22891 0.22807 0.92450 0.72906 0.83625 0.96516 0.70024 0.83487 1.13258 0.85908 0.98409 0.86332 1.34402 0.93060 1.08074 0.41988 0.32716 0.20487 1.17470 0.81369 0.73647 0.70625 0.90465 0.73706 0.81168 0.09607 0.05430 0.10882 1.17470 0.81384 0.79307 0.33223 0.90922 0.66039 0.86046 -0.05937 0.16424 -0.01339 1.17453 0.81392 0.72960 0.77503 0.89642 0.68780 0.95007 0.11967 0.09159 0.22826 1.17447 0.81405 0.73165 0.79118 0.98332 0.74543 0.85808 0.27715 0.05779 0.15618 1.17421 0.81432 0.72543 0.68846 0.88988 0.94723 0.88748 0.16106 0.22047 0.12334 1.17422 0.81434 0.72591 0.68665 0.86741 0.90164 0.95132 0.14490 0.15965 0.21420 0.51031 0.19250 0.50849 0.19061 0.50691 0.19607 0.50591 0.23981 0.50733 0.26142 0.50110 0.24571 0.50451 0.26993 0.50412 0.23212 0.50724 0.25131 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl O C C C C C C H H H H H H H H H -0.047921 -0.034101 -0.028851 -0.146339 -0.143697 0.364608 -0.466891 -0.589303 -0.631891 -0.640240 0.297192 0.300907 0.297020 0.254280 0.231250 0.253190 0.225569 0.263761 0.241458 0.00000 -2.55426525e-01 7.13493414e-01 7.43230373e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6492 1.8135 1.8891 2.6980 -76.2372 -87.0983 -82.5395 2.3289 2.2844 -0.5829 5.7211 -5.1400 -0.5812 2.3289 2.2844 -0.5829 28.8713 43.8283 -38.8697 17.6466 24.7790 -14.3895 4.3165 7.5882 -20.6652 6.5461 -1412.9104 -1102.2213 -478.6342 -6.0390 -26.7763 -21.4234 -15.1028 -17.8326 -18.3476 -446.1383 -313.2682 -259.4291 -8.6936 -1.3971 -0.0883 0 -1688.7845377 6.897E-9 5.713E-5 4.2535185,-3.8214442,-0.4320744,1.731497,1.6983731,-0.4333844 C01 [X(C6H9Cl3O1)] -0.2554265 0.7134934 0.7432304 @ 0.000025846 0.000114944 0.000095697 -0.000035794 -0.000045105 0.000009562 0.000000474 0.000092762 0.000047012 -0.000039399 -0.000058676 0.000054106 -0.000070402 -0.000203129 -0.000070958 0.000129789 0.000122022 -0.000077341 -0.000098822 0.000053042 0.000037809 0.000027032 -0.000089136 -0.000120712 -0.000016354 0.000020748 0.000020509 0.000034679 0.000053762 -0.000005160 0.000023091 -0.000033110 0.000004606 0.000011499 0.000034770 0.000021963 0.000009240 0.000034345 0.000028063 0.000000156 -0.000024337 -0.000009258 0.000009665 -0.000004745 -0.000004645 0.000010028 -0.000044236 -0.000006377 -0.000010003 -0.000002377 -0.000005845 -0.000003422 -0.000024072 -0.000010576 -0.000007306 0.000002528 -0.000008455 194.42259999999993 AuxInfo=1/0/N:10,9,8,7,6,5,3,2,1,4/CRV:5.3,10.1/rA:19ClClClO1CC3CCCCHHHHHHHHH/rB:;;;s1;s4s5;s2s6;s3s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000086254 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H9Cl3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.42259999999993 0 1 AuxInfo=1/0/N:10,9,8,7,6,5,3,2,1,4/CRV:5.3,10.1/rA:19ClClClO1CC3CCCCHHHHHHHHH/rB:;;;s1;s4s5;s2s6;s3s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26389.inp" -scrdir="/scratch/" chk=000086254-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 000086254 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 35 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000164 0.000060 0.027512 0.009095 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.635900e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 834.7019485368 142 312 142 52 52 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.42259999999993 AuxInfo=1/0/N:10,9,8,7,6,5,3,2,1,4/CRV:5.3,10.1/rA:19ClClClO1CC3CCCCHHHHHHHHH/rB:;;;s1;s4s5;s2s6;s3s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.723768 0.000000 4.515274 3.761387 0.000000 3.690166 3.415077 4.046588 0.000000 1.963413 3.686940 2.812041 2.435889 0.000000 2.750631 2.763410 3.457257 1.252627 1.554314 0.000000 3.189952 1.921126 4.174991 2.436825 2.665058 1.541255 0.000000 2.741939 3.537334 1.888022 3.621596 1.535340 2.609709 3.185660 0.000000 2.815608 4.950283 3.240527 2.796213 1.524224 2.567069 3.990547 2.579888 0.000000 4.116251 2.815023 5.602255 2.887766 3.913979 2.558851 1.523298 4.674254 5.034389 0.000000 2.729611 2.426475 4.335651 3.319043 2.746062 2.203266 1.099165 2.988171 4.219564 2.196911 0.000000 2.991727 2.930827 2.425537 3.956336 2.212197 2.798643 2.795091 1.098288 3.540373 4.303014 2.384910 0.000000 2.854628 4.584900 2.429868 4.520337 2.179597 3.542276 4.144099 1.099085 2.833054 5.601103 3.773206 1.813650 0.000000 2.961101 5.442850 4.269502 2.686871 2.172405 2.771665 4.212268 3.520411 1.100524 4.963738 4.526580 4.367458 3.799635 0.000000 2.996482 5.740303 3.501606 3.887320 2.170964 3.519876 4.816401 2.777119 1.102468 5.943671 4.846242 3.817215 2.583227 1.799542 0.000000 3.818003 4.928274 2.862308 2.793276 2.155503 2.850791 4.327746 2.903226 1.103553 5.371820 4.740275 3.874508 3.290431 1.782380 1.795900 0.000000 3.799700 3.809398 6.165994 3.141840 4.031622 2.861556 2.159779 5.006098 5.027846 1.106833 2.543946 4.743483 5.806037 4.766878 5.880202 5.535623 0.000000 4.822261 3.036576 5.767717 2.611901 4.284006 2.759325 2.171131 5.142394 5.186350 1.101478 3.104722 4.903655 6.135976 5.039926 6.199053 5.337390 1.789311 0.000000 4.837342 2.954656 6.225487 3.933958 4.774560 3.508969 2.170643 5.305345 6.013008 1.101963 2.537497 4.732689 6.219767 6.012980 6.874577 6.349777 1.793005 1.799539 0.000000 C6H9Cl3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.42259999999993 AuxInfo=1/0/N:10,9,8,7,6,5,3,2,1,4/CRV:5.3,10.1/rA:19ClClClO1CC3CCCCHHHHHHHHH/rB:;;;s1;s4s5;s2s6;s3s5;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.8312164 0.7237076 0.5024938 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= 4095 NPrTT= 19149 LenC2= 3769 LenP2D= 12123. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.14D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1688.55892771068 -1688.05139759532 0.507530115364 -1688.61846019506 -0.567062599741 -1688.76360763017 -0.145147435112 -1688.77596408285 -0.012356452675 -1688.78429120784 -0.008327124995 -1688.78442277774 -0.000131569902 -1688.78446130949 -0.000038531742 -1688.78446386819 -0.000002558706 -1688.78456179612 -0.000097927931 -1688.78456112773 0.000000668389 -1688.78456181144 -0.000000683709 -1688.78456208112 -0.000000269675 -1688.78456213212 -0.000000050998 -1688.78456213353 -0.000000001417 -1688.78456213354 -0.000000000009 -1688.78456213353 0.000000000015 -1688.78456213353 -0.000000000005 -1688.78456213 18 1.683324771428e+03 -5.668502075478e+03 1.461690793379e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53090113. IVT= 81300 IEndB= 81300 NGot= 4160749568 MDV= 4109121488 LenX= 4109121488 LenY= 4109100883 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= 10153 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 4160749232 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53014642. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 7.80D-15 1.67D-09 XBig12= 1.82D+02 5.16D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.80D-15 1.67D-09 XBig12= 6.34D+01 2.13D+00. 57 vectors produced by pass 2 Test12= 7.80D-15 1.67D-09 XBig12= 2.48D-01 7.38D-02. 57 vectors produced by pass 3 Test12= 7.80D-15 1.67D-09 XBig12= 2.20D-04 1.77D-03. 38 vectors produced by pass 4 Test12= 7.80D-15 1.67D-09 XBig12= 1.95D-08 1.40D-05. 4 vectors produced by pass 5 Test12= 7.80D-15 1.67D-09 XBig12= 1.86D-12 2.36D-07. 2 vectors produced by pass 6 Test12= 7.80D-15 1.67D-09 XBig12= 4.08D-16 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 272 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 89.729 -1.079 111.974 -2.538 6.887 83.034 121.113 0.876 220.515 -1.532 30.282 167.459 (Enter /mnt/data/applications/G09/g09/l716.exe) PT416.500S 2017-06-13T20:37:17.000+02:00 -100.71790 -100.70590 -100.70337 -18.79821 -10.03144 -10.01549 -9.98917 -9.98505 -9.91402 -9.91192 -9.19632 -9.18443 -9.18182 -7.02169 -7.01059 -7.00894 -7.00849 -7.00776 -6.99658 -6.99598 -6.99404 -6.99367 -0.99677 -0.82577 -0.79001 -0.77374 -0.70682 -0.69697 -0.65089 -0.62639 -0.56399 -0.49010 -0.47690 -0.45038 -0.43606 -0.42128 -0.40212 -0.39672 -0.38407 -0.37189 -0.35890 -0.35108 -0.34730 -0.33888 -0.33365 -0.29199 -0.28688 -0.27917 -0.27028 -0.26701 -0.26315 -0.23777 -0.13290 -0.08267 -0.03529 -0.00456 0.07360 0.07961 0.09239 0.10151 0.10878 0.11363 0.15064 0.15508 0.16066 0.16365 0.16517 0.18341 0.18753 0.21489 0.22374 0.24014 0.25049 0.26545 0.27972 0.28875 0.30602 0.32562 0.33504 0.34071 0.37214 0.37366 0.38825 0.44091 0.45486 0.46139 0.49612 0.50873 0.55081 0.58296 0.59981 0.62015 0.63305 0.67592 0.69165 0.69665 0.71146 0.72370 0.75223 0.75885 0.79338 0.82985 0.83406 0.88637 0.89447 0.90992 0.95894 1.01508 1.01890 1.02884 1.08362 1.09250 1.09900 1.10761 1.12483 1.16251 1.21502 1.25015 1.26073 1.63777 5.86863 5.88371 5.89495 5.90156 5.90603 5.91215 5.91520 5.92456 5.94542 8.58650 8.68401 8.74914 22.35931 22.50225 22.53532 22.56641 22.61077 22.62021 41.49925 217.44846 217.55737 217.63424 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl O C C C C C C H H H H H H H H H -0.047872 -0.034122 -0.028868 -0.146336 -0.143870 0.364633 -0.466782 -0.589343 -0.631751 -0.640293 0.297178 0.300931 0.297042 0.254256 0.231223 0.253157 0.225582 0.263770 0.241463 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl Cl O C C C C C C -0.047872 -0.034122 -0.028868 -0.146336 -0.143870 0.364633 -0.169604 0.008630 0.106885 0.090523 0.00000 -1.80724391e-01 -7.94140511e-01 -6.80728967e-01 8.97292314e+01 -1.07894877e+00 1.11973764e+02 -2.53818533e+00 6.88676064e+00 8.30341027e+01 -10.4087 -5.9664 -0.0034 -0.0032 -0.0017 8.1804 39.9081 55.1858 81.0737 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.8215 55.1518 81.0572 143.7408 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