Gaussian 09 GINC-KIMIK2023 CBGUSER 000146537 EM64L-G09RevD.01 20-Jul-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 195.00169999999991 0 1 AuxInfo=1/0/N:11,9,10,7,8,12,5,6,4,2,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:20ClClO1CC3CC3C3C3C3C3C3HHHHHHHH/rB:;;s1;s4;s2s4;s5;s5;s7;s8;s9s10;s3s6;s4;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27515.inp" -scrdir="/scratch/" chk=000146537.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146537 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 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 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 R20 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 4 6 12 5 6 13 7 8 12 14 9 15 10 16 11 17 11 18 19 20 1.8097 1.7891 1.2275 1.4917 1.5467 1.0974 1.3948 1.3949 1.5114 1.0946 1.3949 1.0868 1.3949 1.0846 1.3949 1.0861 1.3948 1.0862 1.0861 1.1045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 7 2 2 2 4 4 12 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 3 3 6 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 6 13 6 13 13 7 8 8 4 12 14 12 14 14 9 15 15 10 16 16 11 17 17 11 18 18 10 19 19 6 20 20 108.727 108.6018 105.0233 115.8098 109.6264 108.5069 119.9992 119.9977 120.0031 110.7874 104.9365 107.7803 112.3919 112.9527 107.5637 119.9955 120.7908 119.2136 119.9976 122.5171 117.4692 120.0027 120.01 119.9873 120.0014 120.0304 119.9674 119.9996 119.9952 120.0051 123.1826 120.6228 116.1945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D45 1 1 6 6 13 13 1 1 1 5 5 5 13 13 13 4 4 8 8 4 4 7 7 2 2 4 4 14 14 5 5 15 15 5 5 16 16 7 7 17 17 8 8 18 18 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 7 8 7 8 7 8 2 12 14 2 12 14 2 12 14 9 15 9 15 10 16 10 16 3 20 3 20 3 20 11 17 11 17 11 18 11 18 10 19 10 19 9 19 9 19 87.4298 -92.5606 -150.0159 29.9937 -26.8678 153.1418 -177.4262 -60.3883 61.5443 59.9533 176.9913 -61.0762 -63.7807 53.2572 175.1898 -179.9899 -0.0701 0.0005 179.9202 179.9995 1.4942 0.0092 -178.4961 -114.7293 65.4032 124.795 -55.0725 -0.1511 179.9814 -0.0138 179.9656 -179.9348 0.0447 -0.0056 -179.6702 178.5739 -1.0907 0.0174 179.9136 -179.962 -0.0658 -0.0077 -179.9039 179.6571 -0.2391 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 120 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 20 20 20 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= 22852 LenC2= 4268 LenP2D= 14254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 9.60D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00486 0.00514 0.01637 0.02098 0.02156 0.02156 0.02157 0.02157 0.02158 0.02162 0.02173 0.02875 0.04303 0.05087 0.05891 0.06271 0.10716 0.11731 0.12605 0.15065 0.15978 0.16002 0.16002 0.16014 0.16032 0.17844 0.18986 0.21634 0.22000 0.22011 0.22524 0.23000 0.23528 0.23978 0.25684 0.29233 0.31536 0.33216 0.33358 0.34131 0.34623 0.35207 0.35263 0.35272 0.35375 0.36226 0.42196 0.42489 0.46185 0.46468 0.46558 0.50417 0.93862 RFO step: Lambda=-4.79089507D-07. 1 2 3 0.00203827 0.00000274 0.00000000 0.00000193 0.00000041 0.00000041 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 D40 D41 D42 D43 D44 D45 3.69348 3.62108 2.35870 2.83872 2.88609 2.08136 2.67894 2.68281 2.89260 2.07676 2.66811 2.07246 2.66333 2.07100 2.67055 2.06957 2.67541 2.06979 2.07016 2.11158 1.92055 1.79802 1.78839 2.04941 1.95241 1.93041 2.07820 2.12452 2.08045 1.86609 1.81579 1.84380 1.98803 1.99228 1.94090 2.10365 2.08747 2.09205 2.09935 2.09799 2.08566 2.09359 2.09283 2.09676 2.09806 2.09211 2.09301 2.09121 2.09631 2.09566 2.15028 2.13745 1.99470 1.89295 -1.24333 -2.34212 0.80479 -0.08280 3.06411 -2.97186 -0.97626 1.27909 1.19812 -3.08946 -0.83411 -1.07148 0.92412 -3.10371 3.13431 -0.00017 -0.01246 3.13624 -3.13761 0.02455 0.00931 -3.11171 -1.82315 1.27762 2.43481 -0.74760 0.15383 -3.02858 0.00731 -3.13529 -3.14142 -0.00083 -0.00104 -3.13955 3.12013 -0.01839 0.00110 3.13988 -3.13948 -0.00070 -0.00422 3.14019 3.13429 -0.00448 -0.00026 0.00023 -0.00019 0.00000 -0.00005 -0.00004 0.00004 -0.00008 -0.00005 -0.00003 -0.00007 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 -0.00007 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 -0.00001 -0.00007 0.00003 0.00000 -0.00004 0.00004 0.00001 0.00001 -0.00006 0.00000 0.00003 -0.00002 0.00004 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00005 0.00002 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00003 -0.00002 0.00004 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00148 0.00002 -0.00001 0.00043 0.00067 -0.00004 0.00015 -0.00002 0.00019 -0.00006 0.00000 0.00001 -0.00003 0.00004 0.00003 0.00003 -0.00003 0.00004 0.00001 0.00001 0.00006 0.00060 0.00026 -0.00057 -0.00022 0.00006 -0.00031 0.00031 0.00000 -0.00008 -0.00003 0.00017 -0.00024 -0.00011 0.00032 -0.00001 -0.00011 0.00012 -0.00002 -0.00037 0.00040 -0.00003 -0.00001 0.00004 0.00005 -0.00005 0.00000 0.00001 0.00007 -0.00008 0.00022 0.00033 -0.00058 0.00057 0.00097 0.00101 0.00141 0.00034 0.00074 0.00092 0.00071 0.00083 0.00074 0.00052 0.00065 0.00153 0.00131 0.00144 0.00021 0.00043 -0.00018 0.00004 -0.00036 -0.00074 0.00004 -0.00034 -0.00247 -0.00339 -0.00224 -0.00316 -0.00216 -0.00308 0.00025 0.00015 0.00003 -0.00008 0.00002 -0.00002 0.00039 0.00035 -0.00019 -0.00026 -0.00009 -0.00015 0.00006 0.00012 0.00010 0.00016 -0.00071 0.00082 -0.00019 -0.00011 -0.00049 -0.00007 -0.00001 -0.00015 -0.00023 0.00001 -0.00010 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00008 -0.00004 -0.00003 0.00002 0.00016 0.00020 0.00038 -0.00043 0.00012 -0.00028 0.00010 -0.00017 0.00007 -0.00022 -0.00059 -0.00031 0.00030 -0.00001 0.00065 -0.00005 0.00000 0.00005 -0.00003 0.00000 0.00003 0.00000 0.00005 -0.00004 -0.00001 0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00008 -0.00001 -0.00007 0.00214 0.00163 0.00222 0.00172 0.00151 0.00101 0.00012 -0.00057 0.00064 0.00003 -0.00066 0.00055 0.00054 -0.00015 0.00106 0.00021 -0.00025 0.00070 0.00025 0.00002 0.00026 -0.00049 -0.00025 -0.00073 -0.00050 -0.00025 -0.00003 -0.00111 -0.00088 -0.00049 -0.00029 -0.00004 0.00017 0.00008 0.00023 -0.00017 -0.00001 0.00006 0.00011 -0.00014 -0.00009 0.00014 0.00009 -0.00001 -0.00006 -0.00220 0.00083 -0.00020 0.00032 0.00017 -0.00011 0.00015 -0.00017 -0.00004 -0.00005 -0.00009 -0.00003 -0.00007 0.00001 -0.00001 -0.00001 -0.00011 0.00000 -0.00002 0.00003 0.00021 0.00079 0.00065 -0.00101 -0.00010 -0.00022 -0.00021 0.00014 0.00007 -0.00029 -0.00062 -0.00014 0.00006 -0.00012 0.00097 -0.00006 -0.00011 0.00017 -0.00006 -0.00037 0.00042 -0.00003 0.00004 0.00000 0.00004 -0.00003 -0.00001 0.00004 0.00007 -0.00011 0.00030 0.00033 -0.00065 0.00271 0.00260 0.00324 0.00313 0.00185 0.00174 0.00104 0.00013 0.00147 0.00076 -0.00014 0.00120 0.00207 0.00116 0.00250 0.00041 0.00019 0.00052 0.00029 -0.00034 -0.00048 -0.00045 -0.00059 -0.00320 -0.00389 -0.00249 -0.00318 -0.00327 -0.00396 -0.00024 -0.00014 -0.00001 0.00009 0.00009 0.00021 0.00022 0.00034 -0.00013 -0.00015 -0.00023 -0.00025 0.00020 0.00022 0.00008 0.00010 3.69129 3.62191 2.35850 2.83904 2.88627 2.08124 2.67909 2.68264 2.89256 2.07671 2.66801 2.07244 2.66327 2.07101 2.67055 2.06955 2.67530 2.06979 2.07014 2.11161 1.92077 1.79882 1.78904 2.04840 1.95231 1.93018 2.07799 2.12465 2.08053 1.86580 1.81517 1.84366 1.98808 1.99215 1.94187 2.10359 2.08736 2.09222 2.09930 2.09763 2.08608 2.09356 2.09287 2.09676 2.09810 2.09208 2.09300 2.09125 2.09638 2.09555 2.15058 2.13777 1.99405 1.89566 -1.24073 -2.33888 0.80792 -0.08095 3.06585 -2.97082 -0.97612 1.28057 1.19889 -3.08961 -0.83292 -1.06941 0.92528 -3.10121 3.13473 0.00002 -0.01194 3.13654 -3.13795 0.02407 0.00886 -3.11230 -1.82635 1.27373 2.43232 -0.75079 0.15057 -3.03254 0.00707 -3.13543 -3.14142 -0.00074 -0.00095 -3.13935 3.12035 -0.01805 0.00097 3.13973 -3.13971 -0.00095 -0.00402 3.14041 3.13437 -0.00438 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000256 0.000048 0.008639 0.002039 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.648419e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 4 6 12 5 6 13 7 8 12 14 9 15 10 16 11 17 11 18 19 20 1.9545 1.9162 1.2482 1.5022 1.5273 1.1014 1.4176 1.4197 1.5307 1.099 1.4119 1.0967 1.4094 1.0959 1.4132 1.0952 1.4158 1.0953 1.0955 1.1174 -DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 5 5 6 4 4 7 2 2 2 4 4 12 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 3 3 6 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 6 13 6 13 13 7 8 8 4 12 14 12 14 14 9 15 15 10 16 16 11 17 17 11 18 18 10 19 19 6 20 20 110.0397 103.0191 102.4673 117.4226 111.8649 110.6042 119.0723 121.7258 119.2012 106.9193 104.0368 105.6421 113.9054 114.149 111.2052 120.5301 119.6032 119.8655 120.284 120.2061 119.4995 119.9538 119.9105 120.1356 120.21 119.8692 119.9206 119.8174 120.1096 120.0727 123.2019 122.4668 114.2882 -DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 1 1 6 6 13 13 1 1 1 5 5 5 13 13 13 4 4 8 8 4 4 7 7 2 2 4 4 14 14 5 5 15 15 5 5 16 16 7 7 17 17 8 8 18 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 7 8 7 8 7 8 2 12 14 2 12 14 2 12 14 9 15 9 15 10 16 10 16 3 20 3 20 3 20 11 17 11 17 11 18 11 18 10 19 10 19 9 19 9 108.4579 -71.2374 -134.1936 46.1111 -4.7443 175.5604 -170.2748 -55.9354 73.2866 68.6473 -177.0133 -47.7912 -61.3911 52.9483 -177.8297 179.5829 -0.0095 -0.714 179.6935 -179.7717 1.4068 0.5335 -178.288 -104.4588 73.2023 139.5044 -42.8345 8.814 -173.5249 0.4188 -179.6391 -179.9898 -0.0478 -0.0596 -179.8832 178.7702 -1.0534 0.063 179.9016 -179.8789 -0.0403 -0.2418 179.9196 179.5817 -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|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.00169999999991 AuxInfo=1/0/N:11,9,10,7,8,12,5,6,4,2,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:20ClClO1CC3CC3C3C3C3C3C3HHHHHHHH/rB:;;s1;s4;s2s4;s5;s5;s7;s8;s9s10;s3s6;s4;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.368467 0.000000 3.681207 3.538678 0.000000 1.809710 2.749096 3.530358 0.000000 2.689523 3.219787 4.838982 1.491671 0.000000 2.730030 1.789147 2.412836 1.546696 2.574172 0.000000 3.447379 4.217966 6.021081 2.500248 1.394836 3.808614 0.000000 3.500789 3.397452 5.176009 2.500325 1.394949 2.945922 2.416062 0.000000 4.643000 5.137249 7.243421 3.782065 2.415948 4.943390 1.394924 2.789743 0.000000 4.682893 4.488013 6.557841 3.782149 2.416068 4.313954 2.789841 1.394919 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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 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 20 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 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 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 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AuxInfo=1/0/N:11,9,10,7,8,12,5,6,4,2,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:20ClClO1CC3CC3C3C3C3C3C3HHHHHHHH/rB:;;s1;s4;s2s4;s5;s5;s7;s8;s9s10;s3s6;s4;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.499491 0.000000 3.755988 3.562702 0.000000 1.954507 2.776270 3.644776 0.000000 2.844091 3.327007 4.933542 1.502187 0.000000 2.738159 1.916192 2.448137 1.527255 2.588876 0.000000 3.812009 4.043395 6.109119 2.517103 1.417634 3.753973 0.000000 3.452665 3.903200 5.314056 2.552442 1.419680 3.121080 2.447237 0.000000 4.976150 5.062226 7.347165 3.821420 2.456970 4.939228 1.411902 2.827633 0.000000 4.701508 4.949814 6.697682 3.840864 2.453537 4.474102 2.822137 1.409375 2.447695 0.000000 5.345559 5.451662 7.601695 4.339566 2.837674 5.232709 2.446037 2.449230 1.413195 1.415765 0.000000 3.048962 2.727206 1.248169 2.563240 3.940181 1.530697 4.998644 4.568520 6.292796 5.953864 6.697988 0.000000 2.441855 2.954151 3.992602 1.101407 2.168412 2.174746 2.611904 3.469018 4.021525 4.621057 4.843830 2.776597 0.000000 3.062051 2.452575 2.616600 2.216656 2.847593 1.098974 4.183930 2.843140 5.174875 4.163068 5.168299 2.183508 3.118541 0.000000 3.985249 4.181070 6.219978 2.713232 2.179098 4.010860 1.096700 3.441158 2.176775 3.918837 3.439139 5.021681 2.339119 4.676549 0.000000 3.350472 3.960785 4.763704 2.780839 2.186798 2.908994 3.444021 1.095924 3.923355 2.169914 3.438500 4.246992 3.847566 2.285005 4.351725 0.000000 5.832225 5.825025 8.259688 4.692237 3.447179 5.861072 2.175993 3.922797 1.095167 3.441740 2.179573 7.150184 4.695934 6.189146 2.504123 5.018509 0.000000 5.414022 5.655983 7.217133 4.723283 3.444836 5.159501 3.917412 2.173375 3.439980 1.095288 2.179677 6.618959 5.593380 4.643998 5.014110 2.494567 4.346949 0.000000 6.387238 6.420200 8.660052 5.435022 3.933151 6.298129 3.439452 3.441078 2.179553 2.181471 1.095479 7.777635 5.917528 6.179922 4.344720 4.340849 2.512577 2.511041 0.000000 3.261974 3.070210 2.074584 2.776525 4.242418 2.235774 5.054231 5.144705 6.429648 6.498104 7.051045 1.117401 2.534934 3.140458 4.833181 5.014029 7.167134 7.280060 8.140570 0.000000 1.0708286 0.4546926 0.3726861 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= 149 149 149 149 149 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 22852 LenC2= 4254 LenP2D= 14117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.03D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 149 149 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1342.14384048541 -1342.07707431731 0.066766168099 -1342.27847412506 -0.201399807746 -1342.29885612371 -0.020381998645 -1342.34342246600 -0.044566342294 -1342.34404782484 -0.000625358839 -1342.34409470316 -0.000046878319 -1342.34410896124 -0.000014258082 -1342.34411040377 -0.000001442530 -1342.34423977026 -0.000129366495 -1342.34423995800 -0.000000187732 -1342.34423976089 0.000000197105 -1342.34424004381 -0.000000282921 -1342.34424005474 -0.000000010928 -1342.34424005516 -0.000000000415 -1342.34424005525 -0.000000000090 -1342.34424005525 -0.000000000005 -1342.34424006 17 1.338414601564e+03 -4.872854355335e+03 1.340578128869e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 939524096 MDV= 871823365 LenX= 871823365 LenY= 871799820 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.34493417e+00 1.15058276e-01 5.90715153e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 17 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.013119854 -0.030193269 -0.020361890 -0.008143608 0.032443549 0.022586105 0.024368723 0.002107779 -0.023155015 0.001314234 0.024429361 0.019679093 0.011577473 0.005767253 0.000322228 -0.000207391 -0.028614293 -0.018051808 -0.002810365 -0.005369951 0.008441081 -0.004164268 0.005946633 -0.011220424 -0.006885524 -0.005442090 0.006677361 -0.002020364 0.005776917 -0.007724554 -0.012609251 0.003165323 -0.001775800 -0.008434863 -0.008754871 0.012526055 0.001837079 -0.000639807 0.004388352 -0.002648970 -0.000983661 -0.004018981 0.003586147 -0.003956609 0.004488548 0.007156501 0.001844186 -0.001765791 -0.004362117 -0.002594427 0.003796189 -0.001475754 0.004148652 -0.004468391 -0.006354596 0.001666634 -0.000769051 -0.002842939 -0.000747308 0.010406695 0.032443549 0.011500504 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1342.35914314590 -1342.35931458808 -0.000171442176 -1342.35931150447 0.000003083609 -1342.35931599729 -0.000004492825 -1342.35936577636 -0.000049779064 -1342.35936515088 0.000000625474 -1342.35936602789 -0.000000877003 -1342.35936603772 -0.000000009833 -1342.35936608215 -0.000000044428 -1342.35936608251 -0.000000000367 -1342.35936608256 -0.000000000045 -1342.35936608257 -0.000000000015 -1342.35936608 12 1.337611337568e+03 -4.831960884362e+03 1.320673905375e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 939524096 MDV= 871823365 LenX= 871823365 LenY= 871799820 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= 11628 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 -100.716017 -100.704270 -18.791795 -10.015889 -10.000096 -9.996096 -9.944860 -9.930722 -9.929871 -9.928773 -9.927555 -9.927453 -9.194264 -9.182585 -7.020280 -7.008056 -7.006444 -7.006143 -6.995211 -6.994685 -0.984929 -0.829155 -0.795364 -0.768556 -0.711203 -0.697888 -0.681877 -0.620023 -0.574479 -0.551277 -0.542221 -0.487565 -0.456523 -0.441201 -0.435445 -0.419036 -0.409258 -0.395721 -0.390437 -0.384490 -0.369734 -0.349803 -0.336546 -0.330483 -0.321980 -0.285196 -0.283766 -0.273833 -0.271951 -0.248168 -0.244294 -0.229004 -0.117863 -0.092539 -0.059106 -0.049250 -0.002765 0.068774 0.076562 0.078290 0.092755 0.100159 0.115083 0.123616 0.136694 0.143622 0.152708 0.184216 0.194632 0.207455 0.220022 0.231810 0.250874 0.259136 0.280895 0.282691 0.286996 0.295174 0.309631 0.322966 0.325315 0.334617 0.346130 0.351194 0.369263 0.375519 0.381975 0.392265 0.404668 0.405968 0.417304 0.431529 0.441728 0.458389 0.483433 0.487700 0.495953 0.540960 0.583902 0.591708 0.602246 0.611546 0.628360 0.640986 0.654712 0.682773 0.692814 0.695070 0.719935 0.730133 0.756045 0.781624 0.816901 0.832744 0.875572 0.895434 0.910574 0.933719 0.948554 0.989968 1.003505 1.026437 1.059368 1.087574 1.127421 1.144605 1.178333 1.246759 1.291564 1.304825 1.471358 1.616421 5.881514 5.893100 5.900382 5.904307 5.922392 5.924321 8.588319 8.726926 22.275303 22.419898 22.489713 22.532241 22.545211 22.596316 22.637506 22.661931 22.753605 41.483755 217.452791 217.607533 137.017125 137.017101 29.117144 15.956338 15.957879 15.956434 15.955170 15.954750 15.954599 15.956030 15.955775 15.955838 21.398882 21.398803 20.480008 20.480652 20.497928 20.498327 20.497176 20.497948 2.685222 1.804692 1.769713 2.667177 2.153673 1.619538 2.389464 1.749477 1.381149 1.564275 1.398892 1.064030 1.252642 1.544037 1.716346 1.400367 1.439291 1.294527 1.969678 1.438103 1.699993 1.662101 1.527566 1.506907 1.399964 2.384253 2.274012 2.302276 2.330182 1.172069 1.487229 2.252915 2.443733 2.080001 1.403546 2.000962 2.111522 1.210918 1.597703 1.180445 1.463185 1.317236 1.166102 1.302940 1.476192 1.445217 1.237148 1.478237 1.496251 1.201735 1.389795 1.511179 1.225795 1.431715 1.316110 1.521606 1.486704 1.407602 1.693856 1.768892 1.436091 1.654378 1.957603 1.763793 1.579631 2.061967 1.982211 1.971133 1.895179 1.888871 1.764691 1.715036 1.903354 2.377202 2.115910 2.115667 3.301928 2.160731 2.592041 2.642909 3.150560 2.773082 2.652443 1.930415 2.844051 2.584395 2.865047 2.990101 3.023291 2.741937 3.002747 2.726369 2.699368 2.855449 2.941932 2.952060 2.967224 3.046375 2.980707 3.436812 3.068914 3.292707 3.114596 2.799916 2.808744 2.602092 2.834678 2.740192 2.788770 2.724666 2.920084 5.043655 16.520979 16.516492 16.517919 16.559834 16.544739 16.549752 34.730541 34.789012 57.409648 57.407882 57.408525 57.406072 57.396909 57.392797 57.384240 57.396108 57.381121 105.846413 561.646907 561.814942 1.337611337568D+03 PT1087.600S 2017-07-20T21:39:44.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl O C C C C C C C C C H H H H H H H H 0.022467 0.052209 -0.136253 -0.614241 0.627185 -0.490040 -0.399430 -0.333330 -0.227147 -0.252333 -0.236915 -0.026505 0.303551 0.317530 0.244268 0.237057 0.237539 0.237168 0.239760 0.197460 0.00000 -9.99610 -9.94486 -9.93072 -9.92987 -9.92877 -9.92755 -9.92745 -9.19426 -9.18259 -7.02028 -7.00806 -7.00644 -7.00614 -6.99521 -6.99468 -0.98493 -0.82916 -0.79536 -0.76856 -0.71120 -0.69789 -0.68188 -0.62002 -0.57448 -0.55128 -0.54222 -0.48757 -0.45652 -0.44120 -0.43545 -0.41904 -0.40926 -0.39572 -0.39044 -0.38449 -0.36973 -0.34980 -0.33655 -0.33048 -0.32198 -0.28520 -0.28377 -0.27383 -0.27195 -0.24817 -0.24429 -0.22900 -0.11786 -0.09254 -0.05911 -0.04925 -0.00277 0.06877 0.07656 0.07829 0.09276 0.10016 0.11508 0.12362 0.13669 0.14362 0.15271 0.18422 0.19463 0.20745 0.22002 0.23181 0.25087 0.25914 0.28089 0.28269 0.28700 0.29517 0.30963 0.32297 0.32531 0.33462 0.34613 0.35119 0.36926 0.37552 0.38197 0.39226 0.40467 0.40597 0.41730 0.43153 0.44173 0.45839 0.48343 0.48770 0.49595 0.54096 0.58390 0.59171 0.60225 0.61155 0.62836 0.64099 0.65471 0.68277 0.69281 0.69507 0.71994 0.73013 0.75605 0.78162 0.81690 0.83274 0.87557 0.89543 0.91057 0.93372 0.94855 0.98997 1.00350 1.02644 1.05937 1.08757 1.12742 1.14461 1.17833 1.24676 1.29156 1.30483 1.47136 1.61642 5.88151 5.89310 5.90038 5.90431 5.92239 5.92432 8.58832 8.72693 22.27530 22.41990 22.48971 22.53224 22.54521 22.59632 22.63751 22.66193 22.75361 41.48376 217.45279 217.60753 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 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 -100.71602 -100.70427 -18.79179 -10.01589 -10.00010 -9.99610 -9.94486 -9.93072 -9.92987 -9.92877 -9.92755 -9.92745 -9.19426 -9.18259 -7.02028 -7.00806 -7.00644 -7.00614 -6.99521 -6.99468 -0.98493 -0.82916 -0.79536 -0.76856 -0.71120 -0.69789 -0.68188 -0.62002 -0.57448 -0.55128 -0.54222 -0.48757 -0.45652 -0.44120 -0.43545 -0.41904 -0.40926 -0.39572 -0.39044 -0.38449 -0.36973 -0.34980 -0.33655 -0.33048 -0.32198 -0.28520 -0.28377 -0.27383 -0.27195 -0.24817 -0.24429 -0.22900 -0.11786 -0.09254 -0.05911 -0.04925 -0.00277 0.06877 0.07656 0.07829 0.09276 0.10016 0.11508 0.12362 0.13669 0.14362 0.15271 0.18422 0.19463 0.20745 0.22002 0.23181 0.25087 0.25914 0.28089 0.28269 0.28700 0.29517 0.30963 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0.42188 0.85677 -1.65480 -0.06593 0.43855 0.67052 1.09669 2.07957 -1.45145 -0.56825 -0.55560 0.20937 -0.31957 0.00845 -1.51222 0.09067 0.01285 0.06383 -0.03046 0.03295 0.14559 0.01652 0.02742 -0.09739 -0.12820 0.00057 0.01736 0.01282 -0.00474 -0.02428 0.01394 -0.00485 -0.12706 0.00240 0.00411 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 20 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|20 H 1S|2S 0.74386 1.22400 0.97453 1.01181 1.08576 0.93192 1.80058 1.79208 1.79400 0.22782 0.22886 0.22853 0.89146 0.77909 0.80609 0.93636 0.78615 0.80097 0.74386 1.22399 0.97451 1.01177 1.08924 0.92655 1.80212 1.79306 1.79143 0.22768 0.22864 0.22857 0.91148 0.79351 0.77530 0.96270 0.79321 0.73971 1.13260 0.85908 0.98685 0.85388 1.18582 1.05993 1.10429 0.30154 0.35116 0.31411 1.17455 0.81384 0.72628 0.83287 0.89924 0.78431 0.84735 0.11575 0.11274 0.28379 1.17437 0.81402 0.75657 0.35351 0.87817 0.82460 0.89328 -0.21474 0.04581 -0.17592 1.17457 0.81382 0.73816 0.73101 0.89810 0.80448 0.83467 0.08497 0.09700 0.22385 1.17441 0.81404 0.75517 0.56114 0.91688 0.80245 0.88753 0.08771 0.22494 0.19885 1.17438 0.81403 0.75375 0.55184 0.93046 0.79591 0.88538 0.10386 0.18477 0.14725 1.17441 0.81415 0.75665 0.52186 0.92160 0.79744 0.88620 0.06270 0.17345 0.10669 1.17441 0.81414 0.75653 0.52882 0.91079 0.80181 0.89269 -0.01728 0.21741 0.14897 1.17444 0.81415 0.75834 0.53631 0.93834 0.78918 0.86857 0.13673 0.17603 0.03930 1.17469 0.81397 0.80065 0.43790 0.86739 0.75558 0.83437 0.04994 0.14125 0.12476 0.51028 0.18652 0.50718 0.17415 0.51528 0.24921 0.51543 0.24946 0.51509 0.25009 0.51503 0.25128 0.51494 0.24845 0.50769 0.29830 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl O C C C C C C C C C H H H H H H H H -0.043865 -0.017346 -0.149260 -0.590719 0.650315 -0.400640 -0.423103 -0.341629 -0.215162 -0.228296 -0.231400 -0.000511 0.303198 0.318675 0.235510 0.235115 0.234815 0.233684 0.236609 0.194011 0.00000 -1.62322602e+00 -1.00044756e-01 4.97225360e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1258 -0.2543 1.2638 4.3225 -90.0303 -88.4563 -79.9921 -3.8893 4.4863 -7.9465 -3.8707 -2.2967 6.1675 -3.8893 4.4863 -7.9465 -174.7435 3.4328 -16.2483 -20.8990 -6.5372 17.7155 -26.5940 -0.4182 -4.9230 5.0546 -2808.7303 -743.5279 -530.1996 -78.8141 30.0083 0.0096 -103.5615 -48.0022 -121.1007 -572.8266 -508.9359 -196.7426 -65.7158 -14.1011 -8.8334 0 -1342.3593661 7.224E-9 8.957E-5 -2.8777887,-1.7075724,4.5853611,-2.8916183,3.3354292,-5.9080601 C01 [X(C9H8Cl2O1)] -1.623226 -0.1000448 0.4972254 @ -0.000083509 0.000172806 0.000174451 -0.000008090 0.000142406 0.000192104 -0.000136336 -0.000052082 0.000138261 0.000123022 -0.000245129 -0.000123143 0.000021140 0.000094391 -0.000150539 0.000032829 -0.000238341 -0.000247948 -0.000088028 0.000004182 0.000057787 -0.000030691 -0.000019721 0.000021671 0.000047165 -0.000026399 -0.000011449 -0.000018445 -0.000027443 0.000050502 0.000041819 0.000007974 -0.000028581 0.000132892 0.000073821 -0.000116853 -0.000002059 0.000042587 -0.000021532 -0.000042528 0.000028004 0.000058293 0.000007258 0.000012753 -0.000017460 0.000017354 0.000000604 0.000031418 0.000001871 0.000008009 -0.000018852 0.000007170 -0.000011653 -0.000000641 0.000015223 -0.000007939 -0.000021093 -0.000038055 0.000041166 0.000033607 195.00169999999991 AuxInfo=1/0/N:11,9,10,7,8,12,5,6,4,2,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:20ClClO1CC3CC3C3C3C3C3C3HHHHHHHH/rB:;;s1;s4;s2s4;s5;s5;s7;s8;s9s10;s3s6;s4;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000146537 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H8Cl2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 195.00169999999991 0 1 AuxInfo=1/0/N:11,9,10,7,8,12,5,6,4,2,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:20ClClO1CC3CC3C3C3C3C3C3HHHHHHHH/rB:;;s1;s4;s2s4;s5;s5;s7;s8;s9s10;s3s6;s4;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24974.inp" -scrdir="/scratch/" chk=000146537-Freq.chk nprocshared=8 mem=21GB #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 000146537 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 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 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| 0.000292 0.000101 0.058391 0.016805 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.232359e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 831.3162858443 152 344 152 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.00169999999991 AuxInfo=1/0/N:11,9,10,7,8,12,5,6,4,2,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:20ClClO1CC3CC3C3C3C3C3C3HHHHHHHH/rB:;;s1;s4;s2s4;s5;s5;s7;s8;s9s10;s3s6;s4;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.499491 0.000000 3.755989 3.562702 0.000000 1.954507 2.776270 3.644776 0.000000 2.844090 3.327006 4.933542 1.502187 0.000000 2.738159 1.916192 2.448138 1.527255 2.588875 0.000000 3.812008 4.043395 6.109119 2.517103 1.417634 3.753972 0.000000 3.452665 3.903199 5.314056 2.552442 1.419680 3.121080 2.447237 0.000000 4.976150 5.062226 7.347165 3.821420 2.456971 4.939228 1.411902 2.827633 0.000000 4.701507 4.949813 6.697683 3.840864 2.453537 4.474101 2.822137 1.409375 2.447695 0.000000 5.345559 5.451661 7.601695 4.339567 2.837675 5.232709 2.446037 2.449230 1.413196 1.415765 0.000000 3.048962 2.727206 1.248169 2.563240 3.940181 1.530697 4.998645 4.568520 6.292797 5.953864 6.697988 0.000000 2.441855 2.954151 3.992602 1.101407 2.168412 2.174747 2.611904 3.469018 4.021525 4.621056 4.843830 2.776597 0.000000 3.062051 2.452575 2.616600 2.216656 2.847592 1.098974 4.183930 2.843139 5.174875 4.163068 5.168299 2.183508 3.118541 0.000000 3.985248 4.181070 6.219979 2.713232 2.179098 4.010860 1.096700 3.441158 2.176775 3.918836 3.439139 5.021682 2.339119 4.676549 0.000000 3.350472 3.960785 4.763705 2.780839 2.186798 2.908994 3.444020 1.095924 3.923356 2.169914 3.438500 4.246992 3.847566 2.285005 4.351724 0.000000 5.832224 5.825024 8.259688 4.692237 3.447180 5.861071 2.175993 3.922797 1.095167 3.441740 2.179573 7.150184 4.695933 6.189146 2.504123 5.018508 0.000000 5.414022 5.655983 7.217134 4.723284 3.444837 5.159501 3.917412 2.173375 3.439980 1.095289 2.179677 6.618960 5.593380 4.643998 5.014110 2.494567 4.346949 0.000000 6.387238 6.420199 8.660052 5.435022 3.933151 6.298128 3.439451 3.441078 2.179552 2.181471 1.095479 7.777635 5.917527 6.179922 4.344720 4.340849 2.512576 2.511041 0.000000 3.261974 3.070210 2.074584 2.776524 4.242418 2.235774 5.054231 5.144705 6.429648 6.498104 7.051045 1.117401 2.534935 3.140458 4.833182 5.014029 7.167133 7.280060 8.140570 0.000000 C9H8Cl2O 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 0 195.00169999999991 AuxInfo=1/0/N:11,9,10,7,8,12,5,6,4,2,1,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.1/rA:20ClClO1CC3CC3C3C3C3C3C3HHHHHHHH/rB:;;s1;s4;s2s4;s5;s5;s7;s8;s9s10;s3s6;s4;s6;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 1.0708287 0.4546926 0.3726861 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= 22852 LenC2= 4254 LenP2D= 14117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.03D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 149 149 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1342.17044442159 -1341.66986846523 0.500575956360 -1342.11839592850 -0.448527463273 -1342.34713409736 -0.228738168863 -1342.35269718312 -0.005563085755 -1342.35845593143 -0.005758748310 -1342.35884976892 -0.000393837489 -1342.35931516334 -0.000465394421 -1342.35934938750 -0.000034224163 -1342.35936178613 -0.000012398629 -1342.35934581763 0.000015968501 -1342.35934586232 -0.000000044687 -1342.35934586524 -0.000000002923 -1342.35934604507 -0.000000179836 -1342.35934607675 -0.000000031679 -1342.35934607763 -0.000000000873 -1342.35934607771 -0.000000000087 -1342.35934607774 -0.000000000030 -1342.35934608 18 1.337611390753e+03 -4.831961015788e+03 1.320673993114e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491996. IVT= 90278 IEndB= 90278 NGot= 2818572288 MDV= 2750871005 LenX= 2750871005 LenY= 2750847460 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= 11628 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 2818571932 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69407858. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.25D-15 1.59D-09 XBig12= 2.89D+02 6.78D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.25D-15 1.59D-09 XBig12= 6.93D+01 1.42D+00. 60 vectors produced by pass 2 Test12= 8.25D-15 1.59D-09 XBig12= 3.40D-01 8.92D-02. 60 vectors produced by pass 3 Test12= 8.25D-15 1.59D-09 XBig12= 2.94D-04 2.24D-03. 50 vectors produced by pass 4 Test12= 8.25D-15 1.59D-09 XBig12= 5.75D-08 2.53D-05. 6 vectors produced by pass 5 Test12= 8.25D-15 1.59D-09 XBig12= 5.32D-12 1.96D-07. 3 vectors produced by pass 6 Test12= 8.25D-15 1.59D-09 XBig12= 1.23D-15 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 299 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.268 16.547 99.600 2.171 4.469 101.183 265.288 50.116 198.658 14.850 19.035 209.926 (Enter /mnt/data/applications/G09/g09/l716.exe) PT529.500S 2017-07-20T21:41:40.000+02:00 -100.71601 -100.70427 -18.79179 -10.01589 -10.00009 -9.99609 -9.94486 -9.93072 -9.92987 -9.92877 -9.92756 -9.92745 -9.19426 -9.18258 -7.02028 -7.00806 -7.00644 -7.00614 -6.99521 -6.99468 -0.98493 -0.82915 -0.79536 -0.76855 -0.71120 -0.69789 -0.68188 -0.62002 -0.57448 -0.55128 -0.54222 -0.48757 -0.45652 -0.44120 -0.43544 -0.41904 -0.40926 -0.39572 -0.39044 -0.38449 -0.36973 -0.34980 -0.33655 -0.33048 -0.32198 -0.28519 -0.28376 -0.27383 -0.27195 -0.24817 -0.24429 -0.22900 -0.11787 -0.09254 -0.05911 -0.04925 -0.00276 0.06877 0.07656 0.07829 0.09276 0.10016 0.11508 0.12361 0.13669 0.14362 0.15271 0.18422 0.19464 0.20746 0.22004 0.23182 0.25087 0.25912 0.28089 0.28270 0.28700 0.29517 0.30964 0.32297 0.32533 0.33460 0.34613 0.35120 0.36926 0.37553 0.38197 0.39227 0.40466 0.40596 0.41731 0.43153 0.44173 0.45839 0.48343 0.48769 0.49596 0.54095 0.58390 0.59172 0.60224 0.61155 0.62836 0.64104 0.65472 0.68277 0.69282 0.69507 0.71994 0.73013 0.75603 0.78162 0.81690 0.83272 0.87557 0.89543 0.91058 0.93372 0.94857 0.98997 1.00353 1.02644 1.05936 1.08756 1.12743 1.14461 1.17833 1.24674 1.29157 1.30481 1.47136 1.61642 5.88155 5.89314 5.90037 5.90430 5.92239 5.92430 8.58832 8.72693 22.27530 22.41990 22.48971 22.53224 22.54521 22.59632 22.63751 22.66193 22.75360 41.48376 217.45279 217.60754 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl O C C C C C C C C C H H H H H H H H -0.043880 -0.017364 -0.149259 -0.590604 0.650261 -0.400611 -0.423121 -0.341536 -0.215172 -0.228325 -0.231379 -0.000512 0.303145 0.318665 0.235517 0.235074 0.234819 0.233691 0.236599 0.193992 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl O C C C C C C C C C -0.043880 -0.017364 -0.149259 -0.287459 0.650261 -0.081946 -0.187604 -0.106462 0.019647 0.005365 0.005220 0.193480 0.00000 -1.60328506e+00 -2.37935374e-01 -5.14763376e-01 1.53268325e+02 1.65467493e+01 9.96004009e+01 2.17058121e+00 4.46925662e+00 1.01182995e+02 -7.1399 -1.5860 -0.0025 -0.0017 0.0024 7.6186 26.7272 46.2004 75.0082 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 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