Gaussian 09 GINC-KIMIK2072 CBGUSER 000260027 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 302.47429999999986 0 1 AuxInfo=1/0/N:18,16,15,14,13,17,10,9,12,8,11,1,2,3,7,6,5,4/E:(12,13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1,16.1/rA:25ClClClOOO1O1CC3C3CC3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s4s5;s8;s9;s1s2s3s8;s4s6s10;s9;s10;s13;s14s15;s5s7;s17;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4365.inp" -scrdir="/scratch/" chk=000260027.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000260027 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 35 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R21 R22 R23 R24 R25 R26 1 2 3 4 4 5 5 6 7 8 8 9 9 10 10 13 13 14 14 15 15 16 17 18 18 18 11 11 11 8 12 8 17 12 17 9 11 10 13 12 14 15 19 16 20 16 21 22 18 23 24 25 1.742 1.7528 1.7572 1.4457 1.4372 1.4173 1.4065 1.1903 1.1978 1.5151 1.5496 1.4179 1.3798 1.4858 1.3824 1.4128 1.09 1.4114 1.0909 1.3927 1.0916 1.0911 1.4837 1.105 1.1044 1.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 8 8 4 4 4 5 5 9 8 8 10 9 9 12 1 1 1 2 2 3 4 4 6 9 9 15 10 10 16 13 13 16 14 14 15 5 5 7 17 17 17 23 23 24 4 5 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 12 17 5 9 11 9 11 11 10 13 13 12 14 14 2 3 8 3 8 8 6 10 10 15 19 19 16 20 20 16 21 21 15 22 22 7 18 18 23 24 25 24 25 25 110.851 123.5123 107.8813 105.5018 106.2057 116.7607 102.6399 117.1845 108.0616 130.7317 121.2046 109.0888 121.2958 129.6114 109.4957 109.1847 109.9513 108.9886 109.2801 109.9225 117.7662 106.459 135.7669 117.6471 121.7273 120.6256 117.6805 121.3359 120.9834 121.2104 118.9227 119.8667 120.9607 119.0755 119.9633 122.1578 106.2214 131.6119 112.6434 110.4142 111.1122 106.8876 108.1076 107.4443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 12 12 12 8 8 17 17 17 8 8 4 4 5 5 11 11 4 4 4 5 5 5 9 9 9 8 8 13 13 8 8 10 10 9 9 14 14 9 9 12 12 9 9 19 19 10 10 20 20 13 13 21 21 5 5 5 7 7 7 4 4 4 4 4 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 8 8 8 12 12 8 8 8 17 17 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 5 9 11 6 10 4 9 11 7 18 10 13 10 13 10 13 1 2 3 1 2 3 1 2 3 12 14 12 14 15 19 15 19 4 6 4 6 16 20 16 20 16 21 16 21 15 22 15 22 14 22 14 22 23 24 25 23 24 25 123.6305 -1.8528 -126.9057 -178.8596 2.0001 -65.8902 52.6136 -177.7841 -7.8996 173.0701 0.9703 -179.5527 -118.8132 60.6637 118.8772 -61.6459 -53.1681 67.0386 -173.3945 59.9651 -179.8282 -60.2613 -170.6945 -50.4878 69.0791 0.2204 179.5637 -179.3161 0.0272 -179.6616 0.3076 -0.2431 179.7262 -1.339 179.7514 179.3894 0.4799 0.2179 -179.6263 179.4123 -0.4319 0.2155 -179.9292 -179.7541 0.1012 -0.2446 179.9786 179.6002 -0.1767 0.029 179.8039 -179.825 -0.0501 8.8279 -110.5853 130.2983 -170.074 70.5128 -48.6036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 150 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 25 25 25 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= 9045 NPrTT= 44947 LenC2= 8015 LenP2D= 25430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.02D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00827 0.01055 0.01258 0.01338 0.01525 0.01757 0.02008 0.02059 0.02070 0.02136 0.02183 0.02211 0.02603 0.04367 0.04498 0.05556 0.06462 0.07453 0.07568 0.08632 0.09397 0.12221 0.14525 0.15364 0.15565 0.16000 0.16011 0.16022 0.16253 0.16759 0.19240 0.20479 0.20882 0.22009 0.22928 0.24553 0.24997 0.25039 0.25407 0.25551 0.25874 0.26800 0.26958 0.28029 0.30091 0.30389 0.31854 0.32879 0.33110 0.33327 0.33584 0.33848 0.34632 0.34687 0.34737 0.34806 0.35081 0.36047 0.37249 0.40293 0.41264 0.43557 0.44997 0.45781 0.47403 0.48595 1.00941 1.06475 RFO step: Lambda=-2.91591408D-07. 1 2 3 0.00156916 0.00000286 0.00000000 0.00000275 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 3.48391 3.50988 3.52747 2.77544 2.75869 2.76575 2.70263 2.33002 2.34485 2.88864 2.96847 2.66449 2.65196 2.79766 2.65571 2.67952 2.06495 2.67207 2.06791 2.67950 2.06972 2.06905 2.84882 2.08245 2.08832 2.07772 1.91760 2.07847 1.91631 1.83529 1.86900 2.01224 1.80528 2.02156 1.89139 2.28133 2.11032 1.91841 2.12753 2.23674 1.90608 1.89478 1.93354 1.89613 1.90771 1.92511 2.11230 1.86169 2.30919 2.05368 2.12220 2.10731 2.05349 2.10271 2.12696 2.11782 2.08168 2.08368 2.10347 2.09303 2.08665 2.15340 1.89660 2.23308 1.93451 1.90580 1.91336 1.87359 1.93153 1.90429 2.19229 0.01750 -2.14219 3.13369 -0.00296 -1.06730 1.00119 -3.05730 -0.09612 3.03088 -0.02635 3.09677 -2.13941 0.98371 2.03290 -1.12716 -0.96629 1.13487 -3.06467 1.05756 -3.12447 -1.04082 -3.00678 -0.90563 1.17802 0.02543 3.13526 -3.09984 0.00999 -3.13058 0.00967 -0.00943 3.13083 -0.01443 3.13288 -3.12173 0.02559 -0.00134 -3.13459 3.10226 -0.03098 0.00073 3.14151 -3.13954 0.00125 -0.00735 -3.14122 3.12577 -0.00810 0.00778 -3.14150 -3.13300 0.00090 0.76675 -1.29374 2.90409 -2.39029 1.83240 -0.25295 0.00002 -0.00009 0.00007 0.00018 -0.00017 0.00001 -0.00005 0.00009 -0.00001 -0.00006 -0.00008 -0.00002 0.00001 0.00005 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00001 -0.00002 -0.00006 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00002 0.00001 0.00002 0.00004 0.00001 0.00000 -0.00009 0.00002 0.00003 -0.00006 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00013 -0.00015 0.00016 0.00045 -0.00039 -0.00008 0.00004 0.00005 -0.00011 -0.00006 -0.00050 -0.00004 0.00005 0.00003 0.00007 -0.00008 -0.00001 -0.00008 0.00000 0.00006 0.00000 0.00000 -0.00008 0.00007 -0.00009 0.00002 0.00000 0.00009 -0.00015 -0.00014 0.00000 0.00016 0.00011 0.00000 0.00007 -0.00014 0.00007 -0.00003 -0.00005 0.00008 -0.00008 -0.00010 0.00012 -0.00003 0.00016 -0.00008 0.00000 0.00010 -0.00009 -0.00005 -0.00009 0.00014 -0.00001 -0.00014 0.00016 0.00000 0.00015 -0.00015 0.00004 0.00015 -0.00018 0.00002 -0.00010 0.00009 -0.00023 0.00032 0.00007 0.00015 -0.00058 0.00029 0.00016 0.00014 0.00022 -0.00009 -0.00011 0.00029 0.00011 0.00029 0.00089 0.00162 -0.00012 -0.00011 0.00007 0.00008 -0.00021 -0.00020 -0.00024 -0.00017 -0.00015 -0.00036 -0.00029 -0.00027 -0.00007 0.00001 0.00003 0.00005 0.00001 0.00005 0.00000 0.00002 0.00004 0.00003 0.00005 0.00004 0.00001 0.00009 0.00006 -0.00002 -0.00009 -0.00008 -0.00015 -0.00004 -0.00004 -0.00006 -0.00006 0.00001 0.00000 0.00008 0.00007 0.00001 0.00003 0.00002 0.00003 0.00442 0.00417 0.00359 0.00519 0.00494 0.00435 0.00005 -0.00027 0.00029 0.00047 -0.00046 0.00002 -0.00010 0.00011 0.00003 -0.00010 -0.00010 -0.00005 0.00003 0.00012 -0.00001 -0.00003 0.00003 0.00000 0.00001 0.00006 0.00000 0.00000 0.00009 0.00004 -0.00008 0.00004 -0.00006 -0.00021 -0.00022 -0.00006 0.00015 -0.00017 0.00004 0.00025 0.00003 -0.00010 0.00006 -0.00004 -0.00003 0.00007 0.00025 -0.00001 0.00014 -0.00009 0.00005 -0.00033 0.00016 0.00013 -0.00028 -0.00003 -0.00002 0.00005 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00003 0.00003 -0.00004 0.00005 -0.00005 -0.00003 0.00005 0.00003 -0.00084 -0.00047 -0.00082 0.00036 0.00030 -0.00031 -0.00065 -0.00041 0.00026 -0.00023 0.00047 0.00045 0.00089 0.00086 0.00077 0.00074 0.00011 0.00054 0.00025 -0.00006 0.00037 0.00009 -0.00008 0.00035 0.00006 -0.00030 -0.00026 -0.00028 -0.00023 0.00017 0.00017 0.00014 0.00014 0.00001 -0.00006 -0.00004 -0.00010 0.00017 0.00005 0.00022 0.00010 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00012 0.00010 0.00001 -0.00007 0.00003 -0.00007 0.00002 -0.00023 -0.00019 -0.00023 -0.00075 -0.00071 -0.00075 0.00018 -0.00042 0.00045 0.00093 -0.00085 -0.00007 -0.00006 0.00017 -0.00008 -0.00016 -0.00060 -0.00009 0.00009 0.00015 0.00006 -0.00011 0.00003 -0.00008 0.00001 0.00012 0.00000 0.00000 0.00001 0.00011 -0.00017 0.00006 -0.00005 -0.00012 -0.00037 -0.00019 0.00016 -0.00001 0.00014 0.00025 0.00010 -0.00024 0.00014 -0.00007 -0.00008 0.00016 0.00017 -0.00011 0.00026 -0.00012 0.00021 -0.00041 0.00015 0.00023 -0.00038 -0.00008 -0.00011 0.00019 -0.00001 -0.00015 0.00016 -0.00002 0.00016 -0.00014 0.00005 0.00012 -0.00018 0.00001 -0.00013 0.00012 -0.00027 0.00037 0.00002 0.00012 -0.00053 0.00031 -0.00067 -0.00033 -0.00060 0.00027 0.00019 -0.00002 -0.00055 -0.00012 0.00115 0.00139 0.00036 0.00034 0.00096 0.00095 0.00056 0.00055 -0.00014 0.00037 0.00010 -0.00042 0.00009 -0.00018 -0.00015 0.00035 0.00009 -0.00025 -0.00025 -0.00023 -0.00023 0.00019 0.00021 0.00017 0.00019 0.00005 -0.00004 0.00006 -0.00004 0.00015 -0.00004 0.00014 -0.00005 -0.00003 -0.00003 -0.00005 -0.00006 -0.00001 -0.00011 0.00018 0.00008 -0.00005 0.00006 -0.00005 0.00006 0.00419 0.00398 0.00336 0.00444 0.00423 0.00360 3.48410 3.50946 3.52792 2.77636 2.75784 2.76568 2.70257 2.33019 2.34476 2.88848 2.96787 2.66440 2.65205 2.79781 2.65577 2.67941 2.06497 2.67199 2.06791 2.67962 2.06972 2.06906 2.84882 2.08255 2.08816 2.07778 1.91754 2.07835 1.91595 1.83510 1.86916 2.01223 1.80542 2.02182 1.89150 2.28109 2.11045 1.91834 2.12745 2.23689 1.90624 1.89466 1.93380 1.89601 1.90792 1.92470 2.11245 1.86191 2.30881 2.05360 2.12209 2.10750 2.05348 2.10256 2.12712 2.11780 2.08184 2.08354 2.10353 2.09316 2.08648 2.15341 1.89647 2.23320 1.93424 1.90617 1.91338 1.87371 1.93100 1.90461 2.19162 0.01717 -2.14280 3.13396 -0.00277 -1.06732 1.00065 -3.05742 -0.09497 3.03227 -0.02599 3.09711 -2.13844 0.98466 2.03347 -1.12662 -0.96643 1.13524 -3.06457 1.05714 -3.12438 -1.04100 -3.00693 -0.90527 1.17811 0.02518 3.13500 -3.10007 0.00975 -3.13040 0.00989 -0.00926 3.13102 -0.01439 3.13284 -3.12167 0.02555 -0.00119 -3.13463 3.10241 -0.03103 0.00070 3.14148 -3.13959 0.00119 -0.00736 -3.14134 3.12596 -0.00802 0.00773 -3.14145 -3.13305 0.00096 0.77094 -1.28976 2.90745 -2.38585 1.83663 -0.24935 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000182 0.000032 0.009375 0.001569 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.985579e-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 R21 R22 R23 R24 R25 R26 1 2 3 4 4 5 5 6 7 8 8 9 9 10 10 13 13 14 14 15 15 16 17 18 18 18 11 11 11 8 12 8 17 12 17 9 11 10 13 12 14 15 19 16 20 16 21 22 18 23 24 25 1.8436 1.8574 1.8667 1.4687 1.4598 1.4636 1.4302 1.233 1.2408 1.5286 1.5708 1.41 1.4034 1.4805 1.4053 1.4179 1.0927 1.414 1.0943 1.4179 1.0952 1.0949 1.5075 1.102 1.1051 1.0995 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 8 8 4 4 4 5 5 9 8 8 10 9 9 12 1 1 1 2 2 3 4 4 6 9 9 15 10 10 16 13 13 16 14 14 15 5 5 7 17 17 17 23 23 24 4 5 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 12 17 5 9 11 9 11 11 10 13 13 12 14 14 2 3 8 3 8 8 6 10 10 15 19 19 16 20 20 16 21 21 15 22 22 7 18 18 23 24 25 24 25 25 109.8703 119.0875 109.7967 105.1546 107.086 115.2929 103.4347 115.8271 108.3689 130.7106 120.9123 109.9167 121.8985 128.1555 109.2102 108.5628 110.7836 108.64 109.304 110.3005 121.0259 106.6667 132.3067 117.667 121.5929 120.7401 117.6561 120.4765 121.8656 121.3422 119.2715 119.3863 120.5202 119.922 119.5564 123.3809 108.6671 127.9459 110.8395 109.1944 109.6274 107.3489 110.6686 109.108 -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 = -0.0001|-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 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 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 12 12 12 8 8 17 17 17 8 8 4 4 5 5 11 11 4 4 4 5 5 5 9 9 9 8 8 13 13 8 8 10 10 9 9 14 14 9 9 12 12 9 9 19 19 10 10 20 20 13 13 21 21 5 5 5 7 7 4 4 4 4 4 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 8 8 8 12 12 8 8 8 17 17 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 5 9 11 6 10 4 9 11 7 18 10 13 10 13 10 13 1 2 3 1 2 3 1 2 3 12 14 12 14 15 19 15 19 4 6 4 6 16 20 16 20 16 21 16 21 15 22 15 22 14 22 14 22 23 24 25 23 24 125.609 1.0026 -122.7387 179.5475 -0.1695 -61.1518 57.3641 -175.1703 -5.5074 173.6566 -1.5095 177.4319 -122.579 56.3624 116.4768 -64.5817 -55.3642 65.0231 -175.5927 60.5939 -179.0187 -59.6345 -172.2758 -51.8885 67.4957 1.4573 179.637 -177.6075 0.5722 -179.3692 0.5542 -0.5401 179.3833 -0.8271 179.5009 -178.8617 1.4662 -0.0768 -179.5987 177.7466 -1.7753 0.0418 179.9954 -179.8823 0.0714 -0.4211 -179.9788 179.0937 -0.464 0.4458 -179.995 -179.5078 0.0515 43.9316 -74.126 166.392 -136.9536 104.9888 -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|-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 0 0 0 0 0 302.47429999999986 AuxInfo=1/0/N:18,16,15,14,13,17,10,9,12,8,11,1,2,3,7,6,5,4/E:(12,13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1,16.1/rA:25ClClClOOO1O1CC3C3CC3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s4s5;s8;s9;s1s2s3s8;s4s6s10;s9;s10;s13;s14s15;s5s7;s17;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.853937 0.000000 2.851986 2.857325 0.000000 2.893558 3.046767 3.965428 0.000000 2.889549 3.895135 2.901562 2.314522 0.000000 4.950130 4.430380 6.035535 2.253032 4.356083 0.000000 4.961190 5.493001 4.940294 3.075367 2.281711 4.045024 0.000000 2.697752 2.695787 2.710058 1.445731 1.417257 3.472955 2.835489 0.000000 4.110574 3.109925 3.320220 2.357206 2.497541 3.544381 2.942106 1.515070 0.000000 4.822970 3.622626 4.609749 2.341617 3.432998 2.481624 3.212579 2.374417 1.417877 0.000000 1.741984 1.752824 1.757153 2.396208 2.317534 4.459120 4.294369 1.549583 2.615682 3.549834 0.000000 4.259481 3.621628 4.948957 1.437218 3.369510 1.190251 3.287607 2.373793 2.365546 1.485780 3.482711 0.000000 5.020664 3.789382 3.387190 3.714459 3.274478 4.825327 3.627777 2.631983 1.379774 2.437479 3.373355 3.679029 0.000000 6.166177 4.616465 5.660975 3.696846 4.679086 3.228537 4.065094 3.696309 2.440844 1.382393 4.793173 2.595695 2.850826 0.000000 6.329003 4.740826 4.717323 4.684468 4.564345 5.238260 4.393508 3.860294 2.389282 2.770197 4.662514 4.237099 1.412752 2.440076 0.000000 6.806874 5.087601 5.684698 4.679263 5.128908 4.601235 4.578287 4.266809 2.774836 2.390768 5.236128 3.826967 2.444267 1.411393 1.392670 0.000000 4.148527 5.157651 4.189273 2.984574 1.406512 4.532490 1.197751 2.487579 3.090329 3.736681 3.690624 3.688636 3.765522 4.803083 4.825051 5.257340 0.000000 4.603543 6.189078 4.734486 4.192096 2.312076 5.835915 2.448760 3.680555 4.462530 5.212325 4.538574 5.075851 4.978553 6.276317 6.089147 6.650589 1.483737 0.000000 4.971173 4.009333 2.821405 4.267742 3.286294 5.706206 4.024003 2.949902 2.161899 3.435442 3.363943 4.525842 1.090039 3.940823 2.180146 3.430388 3.887652 4.852115 0.000000 6.873341 5.320499 6.650965 4.233106 5.518758 3.131172 4.698851 4.532294 3.436535 2.160925 5.632808 2.904838 3.941709 1.090896 3.430411 2.183417 5.544601 7.017287 5.031696 0.000000 7.139386 5.515781 5.190714 5.716381 5.354481 6.327215 5.204113 4.776003 3.376896 3.861757 5.442171 5.327089 2.163118 3.426423 1.091587 2.155269 5.587028 6.727940 2.496031 4.329077 0.000000 7.882986 6.040796 6.698133 5.707793 6.197439 5.371764 5.479389 5.356039 3.865920 3.379193 6.302766 4.740919 3.430036 2.163184 2.155920 1.091128 6.242298 7.615209 4.327262 2.503292 2.481223 0.000000 4.111683 5.956415 4.179341 4.418486 2.332709 6.335548 3.309987 3.738636 4.706632 5.645646 4.219633 5.509616 5.157800 6.794774 6.403302 7.111835 2.164495 1.105035 4.845177 7.610825 6.992849 8.120570 0.000000 4.898133 6.744694 5.563295 4.448838 2.999047 5.896780 2.890279 4.273562 5.176104 5.724318 5.133925 5.329290 5.866611 6.815820 6.943727 7.356327 2.136438 1.104419 5.845558 7.437587 7.654110 8.311268 1.774796 0.000000 5.607512 7.004714 5.336139 5.087173 3.137557 6.601190 2.793172 4.460850 4.977231 5.751295 5.374871 5.815499 5.252647 6.656421 6.234572 6.859535 2.143080 1.101700 5.051711 7.413191 6.740453 7.745749 1.786505 1.778480 0.000000 0.4153964 0.3140801 0.2783627 -18.78699 -18.78208 -10.07876 -10.06803 -10.05521 -10.04539 -9.95490 -9.94940 -9.94162 -9.94048 -9.94006 -9.93774 -9.91993 -9.21522 -9.21344 -9.20741 -7.04144 -7.03971 -7.03402 -7.02670 -7.02624 -7.02474 -7.02452 -7.01845 -7.01838 -1.07036 -1.03901 -1.00064 -0.96296 -0.91172 -0.82675 -0.79282 -0.79021 -0.74818 -0.73191 -0.71713 -0.68181 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159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.73380 -100.73211 -100.72606 -18.82411 -18.81697 -18.78699 -18.78208 -10.07876 -10.06803 -10.05521 -10.04539 -9.95490 -9.94940 -9.94162 -9.94048 -9.94006 -9.93774 -9.91993 -9.21522 -9.21344 -9.20741 -7.04144 -7.03971 -7.03402 -7.02670 -7.02624 -7.02474 -7.02452 -7.01845 -7.01838 -1.07036 -1.03901 -1.00064 -0.96296 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-0.00640 -0.00358 -0.00284 -0.00365 0.02926 -0.12287 0.01305 0.00997 0.00033 -0.01922 0.00702 0.00247 0.00108 -0.00489 0.00071 -0.00247 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74386 1.22398 0.97484 1.01011 1.09583 0.89231 1.78645 1.80335 1.79839 0.22846 0.22649 0.22704 0.71911 0.94025 0.87552 0.54046 0.89162 0.76881 0.74385 1.22398 0.97479 1.01028 1.09392 0.89397 1.79851 1.78904 1.80063 0.22715 0.22819 0.22686 0.87522 0.75232 0.90387 0.79317 0.62058 0.83358 0.74385 1.22399 0.97467 1.01049 1.09198 0.89536 1.80241 1.80306 1.78283 0.22670 0.22672 0.22885 0.92630 0.93431 0.67129 0.89472 0.90916 0.45471 1.13244 0.85913 0.95419 0.91390 1.11920 1.26901 1.02597 0.27655 0.44993 0.20401 1.13231 0.85929 0.94603 0.87593 1.21774 1.00093 1.24071 0.37904 0.13158 0.43588 1.13247 0.85916 0.98069 0.82550 1.29834 1.01000 1.09720 0.41252 0.33330 0.18606 1.13245 0.85919 0.97685 0.83386 1.09401 1.28605 1.03287 0.20832 0.40342 0.34001 1.17448 0.81373 0.75168 0.42653 0.90859 0.81250 0.75822 0.02811 0.01882 0.05384 1.17430 0.81375 0.75449 0.39233 0.87537 0.80390 0.94482 -0.14056 0.17830 -0.16806 1.17427 0.81380 0.75202 0.46964 0.94207 0.80903 0.88883 -0.11051 0.21528 -0.05688 1.17448 0.81362 0.69797 1.05474 0.85422 0.87788 0.81654 0.21727 0.22768 0.22173 1.17456 0.81376 0.80589 0.21181 0.81151 0.75257 0.91654 0.18490 0.13873 0.08125 1.17434 0.81398 0.75430 0.54194 0.93417 0.76106 0.94015 0.09660 0.21122 0.14737 1.17436 0.81397 0.75519 0.56794 0.93529 0.74603 0.94234 0.09227 0.20670 0.13946 1.17441 0.81409 0.75992 0.51959 0.91966 0.74616 0.94429 -0.01161 0.22724 0.11923 1.17440 0.81412 0.75814 0.52490 0.95306 0.75354 0.90898 0.14038 0.22345 -0.03763 1.17462 0.81394 0.81753 0.18765 0.90593 0.80423 0.75316 0.03374 0.06203 0.11642 1.17413 0.81434 0.72649 0.72011 0.89459 0.93752 0.93199 0.16916 0.20019 0.20969 0.51345 0.21473 0.51268 0.21619 0.51597 0.24336 0.51596 0.24109 0.50275 0.22376 0.50031 0.24001 0.50297 0.24972 -1.4335 0.4582 -4.9873 5.2094 -108.3189 -122.8289 -126.8570 10.7880 1.7749 -3.3390 11.0160 -3.4940 -7.5221 10.7880 1.7749 -3.3390 -162.2810 119.5454 -21.5918 -9.9201 49.8009 4.2081 -41.1474 29.7046 8.7215 -8.6479 -2569.1632 -1886.1695 -1366.7197 167.1613 76.9091 209.6394 -37.5318 93.8665 -5.4688 -771.9865 -651.4780 -516.3130 -0.8880 -9.4493 61.2168 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.47429999999986 AuxInfo=1/0/N:18,16,15,14,13,17,10,9,12,8,11,1,2,3,7,6,5,4/E:(12,13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1,16.1/rA:25ClClClOOO1O1CC3C3CC3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s4s5;s8;s9;s1s2s3s8;s4s6s10;s9;s10;s13;s14s15;s5s7;s17;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.016955 0.000000 3.012370 3.024968 0.000000 3.041123 3.132211 4.118167 0.000000 3.027786 4.057607 3.019558 2.398990 0.000000 5.180154 4.446278 6.207959 2.346676 4.535066 0.000000 5.077998 5.567755 5.131529 2.982731 2.353267 3.987057 0.000000 2.814549 2.801128 2.826057 1.468698 1.463572 3.560159 2.836970 0.000000 4.233430 3.180525 3.381422 2.380655 2.527914 3.576927 2.954629 1.528601 0.000000 4.943979 3.612141 4.659286 2.358509 3.492771 2.483822 3.187395 2.383926 1.409986 0.000000 1.843607 1.857350 1.866656 2.445468 2.382837 4.546278 4.341712 1.570846 2.626096 3.540919 0.000000 4.406554 3.617796 5.054567 1.459834 3.469481 1.232995 3.209743 2.397016 2.366852 1.480457 3.500950 0.000000 5.155035 3.907331 3.415968 3.761802 3.277699 4.862698 3.679697 2.665401 1.403358 2.447551 3.409653 3.698710 0.000000 6.307967 4.602058 5.708864 3.731701 4.754588 3.184573 4.065980 3.732203 2.461133 1.405344 4.805007 2.595663 2.873579 0.000000 6.467371 4.820541 4.728155 4.731301 4.581568 5.243223 4.442871 3.896889 2.414102 2.786504 4.692695 4.251569 1.417939 2.458924 0.000000 6.956920 5.116147 5.719255 4.725045 5.186836 4.569183 4.613510 4.312712 2.807277 2.412284 5.264483 3.833531 2.472373 1.413998 1.417930 0.000000 4.287922 5.282618 4.349995 2.976706 1.430172 4.615714 1.240839 2.494512 3.084799 3.740974 3.751190 3.707041 3.752488 4.823808 4.815879 5.272242 0.000000 4.870680 6.437893 4.995376 4.274872 2.387088 5.986345 2.472418 3.767359 4.492268 5.245114 4.718116 5.153825 4.967628 6.299802 6.058324 6.647778 1.507529 0.000000 5.097374 4.175142 2.846293 4.316378 3.256849 5.759128 4.092205 2.981567 2.184074 3.445631 3.416137 4.549657 1.092724 3.966267 2.188275 3.462551 3.865731 4.829695 0.000000 6.997375 5.263949 6.695110 4.245063 5.594609 3.033062 4.673965 4.554852 3.449559 2.175411 5.628317 2.883641 3.967652 1.094290 3.461162 2.197865 5.560826 7.036287 5.060347 0.000000 7.282415 5.619213 5.194240 5.769794 5.363758 6.333215 5.269791 4.819853 3.408662 3.881694 5.485785 5.345649 2.174578 3.444797 1.095248 2.175816 5.577366 6.681027 2.512053 4.361726 0.000000 8.035983 6.060391 6.722404 5.759488 6.258138 5.334456 5.521308 5.406219 3.902018 3.411369 6.332309 4.755653 3.456375 2.177777 2.177370 1.094896 6.261094 7.603199 4.356783 2.537948 2.495453 0.000000 4.863792 6.465406 4.535867 4.789172 2.538417 6.709497 3.252756 3.983304 4.692502 5.677887 4.667212 5.755914 4.936563 6.727906 6.101573 6.900576 2.160789 1.101984 4.558401 7.572741 6.597896 7.861772 0.000000 4.608154 6.603135 5.345791 4.337805 2.752076 6.080651 3.084189 4.083262 5.079246 5.740462 4.871903 5.373609 5.748212 6.904159 6.902457 7.412901 2.142271 1.105094 5.644168 7.569205 7.599390 8.402251 1.778165 0.000000 5.940558 7.361415 5.958787 5.025734 3.329601 6.443261 2.652662 4.609294 5.105151 5.725603 5.706226 5.697778 5.480260 6.620467 6.396916 6.915124 2.143600 1.099482 5.396822 7.292693 6.958516 7.781770 1.810672 1.795988 0.000000 0.3948064 0.3031920 0.2677853 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= 214 214 214 214 215 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 9045 NPrTT= 44947 LenC2= 7971 LenP2D= 25252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.40D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 213 213 213 213 213 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -2102.91617987619 -2101.80006474790 1.116115128288 -2102.73774404571 -0.937679297808 -2103.24085036795 -0.503106322243 -2103.24887013513 -0.008019767179 -2103.27258799499 -0.023717859853 -2103.27332287571 -0.000734880721 -2103.27369676694 -0.000373891231 -2103.27376776528 -0.000070998342 -2103.27377844152 -0.000010676244 -2103.27378364603 -0.000005204501 -2103.27399268934 -0.000209043312 -2103.27399311715 -0.000000427811 -2103.27399292078 0.000000196369 -2103.27399325854 -0.000000337761 -2103.27399326814 -0.000000009599 -2103.27399327020 -0.000000002060 -2103.27399327028 -0.000000000076 -2103.27399327035 -0.000000000077 -2103.27399327029 0.000000000066 -2103.27399327 20 2.097544437350e+03 -8.660250514856e+03 2.614855644180e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339664. IVT= 163788 IEndB= 163788 NGot= 402653184 MDV= 117565141 LenX= 117565141 LenY= 117517176 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.63995577e-01 1.80273723e-01 -1.96213725e+00 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 17 17 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.046765997 0.007629358 0.026420304 -0.027384723 -0.040649721 0.020327888 0.008986135 -0.006323891 -0.052470989 0.004976692 0.001441774 0.004042266 0.020012316 -0.001703562 -0.014629445 -0.027032790 0.013226549 0.069483059 -0.061841118 0.029397458 0.019488817 -0.005112415 -0.001350998 0.004307542 0.000677062 0.002607483 0.016707989 0.016812924 -0.000509111 -0.000593577 -0.018131556 0.018483202 0.001835923 0.013740392 -0.011443985 -0.056207051 -0.001037270 -0.001955739 -0.014042063 -0.013718875 0.000459231 0.002630612 0.004841182 -0.002236174 -0.013993447 -0.013310718 0.001649714 0.009403290 0.047172003 -0.025579137 -0.016227196 0.017295797 0.014256049 -0.008392455 0.000902481 -0.000117398 -0.001607308 -0.000883328 0.000404452 0.002302782 -0.001445571 -0.000376331 -0.002032459 -0.002597736 -0.000227264 -0.000985347 -0.005161066 -0.000615595 0.002300004 -0.002068097 0.001299992 0.001074793 -0.002457717 0.002233644 0.000856067 0.069483059 0.019847725 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2103.30216378289 -2103.30233505787 -0.000171274980 -2103.30254047444 -0.000205416571 -2103.30252516369 0.000015310755 -2103.30254194489 -0.000016781200 -2103.30254235971 -0.000000414827 -2103.30254256956 -0.000000209840 -2103.30254257356 -0.000000004000 -2103.30254257379 -0.000000000233 -2103.30254257380 -0.000000000014 -2103.30254257380 0.000000000007 -2103.30254257 11 2.096175507039e+03 -8.576114138754e+03 2.573680024057e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339664. IVT= 163788 IEndB= 163788 NGot= 402653184 MDV= 117565141 LenX= 117565141 LenY= 117517176 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= 23871 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.735944 -100.735384 -100.731121 -18.835637 -18.827231 -18.789372 -18.786694 -10.096145 -10.079795 -10.059087 -10.050462 -9.961163 -9.953149 -9.945930 -9.945849 -9.945410 -9.943001 -9.925362 -9.214699 -9.214065 -9.209773 -7.041362 -7.040833 -7.036834 -7.026475 -7.026102 -7.025657 -7.025506 -7.021160 -7.021101 -1.052388 -1.018818 -0.979588 -0.954203 -0.870008 -0.823137 -0.776281 -0.774379 -0.743269 -0.730146 -0.713486 -0.682188 -0.611489 -0.597897 -0.578773 -0.566622 -0.534527 -0.488652 -0.485122 -0.459189 -0.450221 -0.445821 -0.436175 -0.432763 -0.427997 -0.421892 -0.415392 -0.407289 -0.395684 -0.380007 -0.366716 -0.360886 -0.354506 -0.350631 -0.344041 -0.339637 -0.316264 -0.313580 -0.306068 -0.296473 -0.294680 -0.286588 -0.277478 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1.331485 1.444303 1.620895 1.684470 1.706254 1.826871 5.847510 5.849321 5.867223 5.880080 5.890941 5.891719 5.896288 5.902830 5.913497 8.588064 8.740904 8.750507 22.259744 22.351077 22.433920 22.468269 22.532582 22.545054 22.566152 22.593867 22.648721 22.669251 22.762433 41.492785 41.511713 41.524006 41.554021 217.467935 217.628876 217.639827 137.016878 137.016873 137.016860 29.114429 29.114848 29.116373 29.116502 15.960930 15.960534 15.957974 15.955559 15.951867 15.951087 15.954097 15.954646 15.955918 15.956015 15.954593 21.398239 21.398351 21.398424 20.478298 20.478261 20.477870 20.497681 20.498392 20.498094 20.498421 20.498539 20.498596 2.351290 2.562719 2.709153 2.836756 2.309979 1.586083 3.148487 3.101179 1.881980 1.725490 1.645860 1.857685 1.686444 1.806056 2.199718 1.912496 1.397541 1.682705 1.649665 1.905784 1.478134 1.609111 1.463421 2.010216 1.876437 1.568376 1.747381 1.614914 2.295090 1.275010 1.433202 1.804969 1.560524 1.724449 1.928077 1.893106 2.279375 2.347187 2.347429 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2.968428 2.886036 3.675119 2.927845 5.210434 5.163761 5.387095 5.463841 16.522747 16.524032 16.552017 16.522001 16.532050 16.581102 16.546045 16.514636 16.515219 34.776427 34.815710 34.821277 57.408710 57.405338 57.402784 57.400885 57.401783 57.399939 57.398966 57.387969 57.398055 57.396308 57.389217 105.843993 105.845690 105.843830 105.841700 561.690702 561.865288 561.877637 2.096175507039D+03 PT4316.300S 2018-02-20T12:46:23.000+01:00 Mulliken charges: 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 Cl Cl Cl O O O O C C C C C C C C C C C H H H H H H H 0.253139 0.210073 0.198590 -0.204339 -0.219440 -0.135235 -0.167028 0.253500 0.371369 0.102441 -0.956128 0.108495 -0.375132 -0.373570 -0.212980 -0.213351 0.330750 -0.778209 0.271816 0.271135 0.240669 0.242954 0.273494 0.259672 0.247314 0.00000 -18.78937 -18.78669 -10.09615 -10.07979 -10.05909 -10.05046 -9.96116 -9.95315 -9.94593 -9.94585 -9.94541 -9.94300 -9.92536 -9.21470 -9.21407 -9.20977 -7.04136 -7.04083 -7.03683 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0.00433 -0.01594 -0.02210 -0.06697 -0.01738 0.00603 0.00300 0.00598 -0.00342 -0.12557 0.00411 0.00965 -0.00010 -0.02733 0.01582 -0.00225 -0.00021 -0.00405 0.00105 -0.00283 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74388 1.22395 0.97518 1.01035 1.10043 0.90240 1.78497 1.80324 1.79820 0.22896 0.22684 0.22744 0.69476 0.93460 0.86842 0.57797 0.92171 0.81237 0.74388 1.22395 0.97511 1.01055 1.09856 0.90400 1.79742 1.78958 1.79944 0.22761 0.22852 0.22736 0.85677 0.75399 0.88380 0.81062 0.68943 0.84879 0.74387 1.22396 0.97499 1.01076 1.09608 0.90620 1.80235 1.80236 1.78184 0.22706 0.22714 0.22941 0.92118 0.92086 0.65225 0.92259 0.92759 0.51755 1.13250 0.85910 0.95768 0.92391 1.10234 1.26347 1.02096 0.28568 0.44740 0.21712 1.13242 0.85920 0.95197 0.90276 1.19934 0.98686 1.22828 0.38040 0.15710 0.43178 1.13256 0.85908 0.98412 0.84884 1.27525 1.00806 1.08411 0.41521 0.34638 0.21453 1.13255 0.85911 0.97985 0.85878 1.06612 1.27953 1.02900 0.23484 0.41483 0.34597 1.17458 0.81373 0.75089 0.47312 0.89416 0.79812 0.74709 0.01209 0.00181 0.05455 1.17433 0.81378 0.75371 0.40645 0.86782 0.80140 0.93980 -0.14715 0.18456 -0.15861 1.17429 0.81382 0.75281 0.47726 0.93708 0.80639 0.88964 -0.11357 0.21483 -0.06293 1.17487 0.81357 0.70841 1.05657 0.79198 0.83084 0.75081 0.19025 0.18933 0.20701 1.17464 0.81378 0.80562 0.24651 0.79281 0.73990 0.90784 0.17380 0.14702 0.07307 1.17437 0.81400 0.75481 0.55009 0.93043 0.75647 0.93096 0.09191 0.21546 0.14459 1.17439 0.81399 0.75584 0.57151 0.92502 0.74225 0.94051 0.09701 0.20785 0.12952 1.17444 0.81412 0.76025 0.52990 0.91357 0.74038 0.93879 -0.01426 0.23117 0.11972 1.17443 0.81414 0.75838 0.53679 0.94799 0.74777 0.90344 0.13570 0.22695 -0.03427 1.17473 0.81396 0.81804 0.22630 0.87113 0.79304 0.74847 0.04386 0.05512 0.11794 1.17416 0.81433 0.72711 0.72408 0.90046 0.92114 0.92975 0.17656 0.18332 0.20220 0.51169 0.21808 0.51037 0.21733 0.51407 0.24713 0.51384 0.24410 0.50283 0.24179 0.49989 0.23590 0.50402 0.24639 Mulliken charges: 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 Cl Cl Cl O O O O C C C C C C C C C C C H H H H H H H 0.164333 0.130642 0.111944 -0.210150 -0.230116 -0.168130 -0.200580 0.279864 0.363921 0.110381 -0.713649 0.125009 -0.363081 -0.357889 -0.208075 -0.211316 0.337409 -0.753102 0.270232 0.272303 0.238807 0.242053 0.255384 0.264210 0.249595 0.00000 -5.55388265e-01 1.98863301e-01 -2.07783471e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4117 0.5055 -5.2813 5.4901 -108.7095 -123.6753 -127.2285 10.9913 2.6888 -4.3182 11.1616 -3.8042 -7.3574 10.9913 2.6888 -4.3182 -165.5086 134.7731 -36.5846 -12.6610 54.6174 -1.1758 -39.9031 31.7806 2.1388 -8.6144 -2606.4022 -2011.3253 -1422.0864 195.3563 78.5122 232.2974 -30.7857 85.3197 15.1180 -805.3101 -668.9510 -553.7863 3.0800 -16.8782 70.4219 0 -2103.3025426 7.955E-9 6.887E-5 8.2983729,-2.8283548,-5.470018,8.1717707,1.9990638,-3.2105011 C01 [X(C11H7Cl3O4)] -0.5553883 0.1988633 -2.0778347 @ 0.000025427 0.000007403 -0.000010335 0.000038047 0.000067951 -0.000053773 -0.000012093 0.000006238 -0.000075473 -0.000188705 0.000071565 0.000224127 0.000011078 0.000068185 -0.000003295 -0.000055089 0.000024701 0.000079478 0.000011989 -0.000006378 -0.000001122 -0.000010658 -0.000163086 -0.000240962 0.000008299 0.000039464 0.000060801 -0.000036859 0.000000110 -0.000002344 -0.000058095 0.000005182 0.000159302 0.000292264 -0.000036451 -0.000110915 -0.000015913 -0.000018396 -0.000018187 -0.000003327 0.000005778 -0.000019895 0.000034287 -0.000007096 -0.000018407 -0.000008408 0.000001092 0.000035188 -0.000035562 -0.000055710 0.000002254 0.000034963 0.000003446 0.000041489 0.000013955 -0.000007738 -0.000002690 0.000007475 -0.000004846 0.000012783 -0.000008849 -0.000005458 0.000006878 -0.000000061 -0.000010405 0.000002991 -0.000007963 0.000000018 -0.000021459 -0.000023366 0.000001812 -0.000027253 -0.000012838 0.000012618 -0.000019181 302.47429999999986 AuxInfo=1/0/N:18,16,15,14,13,17,10,9,12,8,11,1,2,3,7,6,5,4/E:(12,13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1,16.1/rA:25ClClClOOO1O1CC3C3CC3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s4s5;s8;s9;s1s2s3s8;s4s6s10;s9;s10;s13;s14s15;s5s7;s17;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000260027 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H7Cl3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.47429999999986 0 1 AuxInfo=1/0/N:18,16,15,14,13,17,10,9,12,8,11,1,2,3,7,6,5,4/E:(12,13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1,16.1/rA:25ClClClOOO1O1CC3C3CC3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s4s5;s8;s9;s1s2s3s8;s4s6s10;s9;s10;s13;s14s15;s5s7;s17;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5225.inp" -scrdir="/scratch/" chk=000260027-Freq.chk nprocshared=4 mem=3GB #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 000260027 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 35 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000387 0.000104 0.055630 0.012595 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.589652e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1802.9561005433 218 496 218 78 78 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 25 25 25 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 0 0 0 0 0 302.47429999999986 AuxInfo=1/0/N:18,16,15,14,13,17,10,9,12,8,11,1,2,3,7,6,5,4/E:(12,13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1,16.1/rA:25ClClClOOO1O1CC3C3CC3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s4s5;s8;s9;s1s2s3s8;s4s6s10;s9;s10;s13;s14s15;s5s7;s17;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.016954 0.000000 3.012370 3.024968 0.000000 3.041122 3.132210 4.118167 0.000000 3.027785 4.057607 3.019558 2.398990 0.000000 5.180153 4.446277 6.207958 2.346676 4.535066 0.000000 5.077998 5.567755 5.131529 2.982731 2.353267 3.987056 0.000000 2.814549 2.801128 2.826057 1.468698 1.463573 3.560159 2.836970 0.000000 4.233429 3.180524 3.381422 2.380655 2.527915 3.576926 2.954630 1.528601 0.000000 4.943979 3.612140 4.659286 2.358509 3.492772 2.483822 3.187395 2.383925 1.409985 0.000000 1.843606 1.857350 1.866656 2.445469 2.382837 4.546278 4.341712 1.570847 2.626095 3.540919 0.000000 4.406553 3.617795 5.054567 1.459834 3.469481 1.232995 3.209744 2.397016 2.366852 1.480458 3.500950 0.000000 5.155034 3.907330 3.415967 3.761801 3.277699 4.862697 3.679697 2.665401 1.403358 2.447551 3.409653 3.698709 0.000000 6.307966 4.602058 5.708863 3.731700 4.754588 3.184572 4.065980 3.732203 2.461133 1.405343 4.805006 2.595663 2.873578 0.000000 6.467371 4.820541 4.728155 4.731301 4.581569 5.243223 4.442871 3.896889 2.414102 2.786504 4.692695 4.251569 1.417940 2.458924 0.000000 6.956919 5.116147 5.719255 4.725046 5.186836 4.569183 4.613510 4.312712 2.807277 2.412284 5.264484 3.833532 2.472373 1.413999 1.417929 0.000000 4.287922 5.282618 4.349996 2.976706 1.430172 4.615715 1.240839 2.494512 3.084800 3.740974 3.751191 3.707042 3.752488 4.823809 4.815879 5.272243 0.000000 4.870680 6.437893 4.995377 4.274873 2.387088 5.986345 2.472418 3.767360 4.492269 5.245115 4.718117 5.153826 4.967629 6.299802 6.058324 6.647779 1.507529 0.000000 5.097373 4.175142 2.846293 4.316379 3.256849 5.759127 4.092205 2.981568 2.184075 3.445631 3.416137 4.549657 1.092724 3.966267 2.188276 3.462551 3.865731 4.829696 0.000000 6.997375 5.263949 6.695111 4.245063 5.594610 3.033062 4.673965 4.554852 3.449559 2.175411 5.628318 2.883642 3.967652 1.094290 3.461162 2.197866 5.560827 7.036288 5.060347 0.000000 7.282414 5.619213 5.194240 5.769794 5.363758 6.333215 5.269791 4.819853 3.408661 3.881694 5.485784 5.345649 2.174578 3.444797 1.095248 2.175816 5.577366 6.681027 2.512052 4.361726 0.000000 8.035983 6.060391 6.722404 5.759488 6.258138 5.334456 5.521308 5.406219 3.902018 3.411369 6.332309 4.755653 3.456375 2.177778 2.177369 1.094895 6.261094 7.603199 4.356783 2.537948 2.495453 0.000000 4.863791 6.465406 4.535867 4.789172 2.538417 6.709497 3.252756 3.983304 4.692502 5.677887 4.667212 5.755914 4.936563 6.727905 6.101573 6.900575 2.160789 1.101984 4.558401 7.572741 6.597895 7.861772 0.000000 4.608154 6.603135 5.345791 4.337804 2.752075 6.080650 3.084188 4.083261 5.079246 5.740461 4.871903 5.373608 5.748212 6.904158 6.902457 7.412900 2.142270 1.105094 5.644169 7.569205 7.599390 8.402251 1.778165 0.000000 5.940558 7.361415 5.958788 5.025735 3.329602 6.443261 2.652663 4.609294 5.105152 5.725604 5.706226 5.697779 5.480261 6.620468 6.396917 6.915125 2.143601 1.099482 5.396822 7.292694 6.958517 7.781770 1.810673 1.795988 0.000000 C11H7Cl3O4 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 0 0 0 0 0 302.47429999999986 AuxInfo=1/0/N:18,16,15,14,13,17,10,9,12,8,11,1,2,3,7,6,5,4/E:(12,13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1,16.1/rA:25ClClClOOO1O1CC3C3CC3C3C3C3C3C3CHHHHHHH/rB:;;;;;;s4s5;s8;s9;s1s2s3s8;s4s6s10;s9;s10;s13;s14s15;s5s7;s17;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.3948064 0.3031921 0.2677853 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= 9045 NPrTT= 44947 LenC2= 7971 LenP2D= 25252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.40D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 213 213 213 213 213 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -2102.92989971691 -2101.17941539913 1.750484317778 -2102.59006061704 -1.410645217903 -2103.26111504806 -0.671054431021 -2103.26184734281 -0.000732294755 -2103.26256439556 -0.000717052746 -2103.29825043226 -0.035686036698 -2103.30218611696 -0.003935684699 -2103.30228996412 -0.000103847169 -2103.30233432426 -0.000044360132 -2103.30233773315 -0.000003408894 -2103.30250378392 -0.000166050774 -2103.30250395870 -0.000000174779 -2103.30250375750 0.000000201208 -2103.30250426900 -0.000000511504 -2103.30250430060 -0.000000031596 -2103.30250430418 -0.000000003587 -2103.30250430429 -0.000000000110 -2103.30250430434 -0.000000000045 -2103.30250430434 -0.000000000002 -2103.30250430 20 2.096175609923e+03 -8.576114585055e+03 2.573680370284e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340016. IVT= 164140 IEndB= 164140 NGot= 402653184 MDV= 117564789 LenX= 117564789 LenY= 117516824 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= 23871 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290183645. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.40D-14 1.28D-09 XBig12= 3.76D+02 8.56D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.40D-14 1.28D-09 XBig12= 1.66D+02 2.90D+00. 75 vectors produced by pass 2 Test12= 1.40D-14 1.28D-09 XBig12= 1.00D+00 1.61D-01. 75 vectors produced by pass 3 Test12= 1.40D-14 1.28D-09 XBig12= 1.23D-03 3.25D-03. 70 vectors produced by pass 4 Test12= 1.40D-14 1.28D-09 XBig12= 5.96D-07 7.74D-05. 20 vectors produced by pass 5 Test12= 1.40D-14 1.28D-09 XBig12= 8.98D-11 1.01D-06. 3 vectors produced by pass 6 Test12= 1.40D-14 1.28D-09 XBig12= 2.52D-14 2.35D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 393 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.800 22.368 125.145 0.214 1.805 163.006 342.906 50.516 194.779 -22.155 6.625 369.840 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1710.700S 2018-02-20T12:53:50.000+01:00 -100.73595 -100.73537 -100.73112 -18.83562 -18.82724 -18.78935 -18.78670 -10.09614 -10.07979 -10.05906 -10.05046 -9.96117 -9.95316 -9.94594 -9.94586 -9.94542 -9.94300 -9.92535 -9.21470 -9.21405 -9.20977 -7.04137 -7.04082 -7.03684 -7.02648 -7.02611 -7.02565 -7.02549 -7.02116 -7.02110 -1.05238 -1.01882 -0.97958 -0.95420 -0.87001 -0.82314 -0.77628 -0.77438 -0.74327 -0.73015 -0.71349 -0.68218 -0.61149 -0.59790 -0.57877 -0.56662 -0.53453 -0.48865 -0.48512 -0.45918 -0.45023 -0.44582 -0.43616 -0.43276 -0.42799 -0.42189 -0.41539 -0.40729 -0.39569 -0.38000 -0.36671 -0.36088 -0.35451 -0.35063 -0.34404 -0.33963 -0.31626 -0.31358 -0.30607 -0.29647 -0.29467 -0.28659 -0.27748 -0.27438 -0.26504 -0.26358 -0.25202 -0.24879 -0.11527 -0.09844 -0.08136 -0.07464 -0.06398 -0.05005 -0.01847 0.05095 0.06341 0.07081 0.07797 0.09117 0.10170 0.11316 0.11732 0.11891 0.12485 0.13481 0.13741 0.15714 0.16097 0.17235 0.18312 0.19429 0.21035 0.21864 0.23047 0.23862 0.24825 0.24910 0.25398 0.26084 0.27088 0.27596 0.29153 0.29852 0.31805 0.32969 0.33399 0.33705 0.34298 0.34802 0.37041 0.37404 0.38604 0.39110 0.40500 0.41057 0.41448 0.42015 0.42945 0.43676 0.45923 0.46392 0.48445 0.49581 0.51443 0.53016 0.54931 0.57637 0.57800 0.59173 0.59535 0.60779 0.61833 0.62887 0.64506 0.66459 0.66932 0.67856 0.68069 0.70163 0.71378 0.71939 0.72964 0.74600 0.77009 0.78882 0.80574 0.81886 0.83405 0.85050 0.86074 0.88008 0.90221 0.91034 0.91748 0.92419 0.94328 0.96150 0.97407 0.99902 1.01134 1.02186 1.04579 1.06007 1.07995 1.11248 1.13640 1.16428 1.17209 1.20269 1.26655 1.29348 1.33147 1.44428 1.62092 1.68447 1.70624 1.82689 5.84748 5.84933 5.86723 5.88007 5.89092 5.89174 5.89628 5.90280 5.91351 8.58806 8.74089 8.75050 22.25974 22.35110 22.43392 22.46827 22.53258 22.54505 22.56615 22.59388 22.64871 22.66924 22.76243 41.49281 41.51172 41.52401 41.55402 217.46794 217.62887 217.63983 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 21 22 23 24 25 Cl Cl Cl O O O O C C C C C C C C C C C H H H H H H H 0.164389 0.130587 0.111917 -0.210210 -0.230263 -0.168121 -0.200770 0.279839 0.363666 0.110408 -0.713603 0.125048 -0.363021 -0.357813 -0.207984 -0.211319 0.337752 -0.753086 0.270279 0.272284 0.238804 0.242065 0.255376 0.264189 0.249588 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl O O O O C C C C C C C C C C C 0.164389 0.130587 0.111917 -0.210210 -0.230263 -0.168121 -0.200770 0.279839 0.363666 0.110408 -0.713603 0.125048 -0.092742 -0.085529 0.030820 0.030746 0.337752 0.016067 0.00000 -5.10533927e-01 2.87625566e-01 -2.07878216e+00 1.77800046e+02 2.23683372e+01 1.25144995e+02 2.13718172e-01 1.80514079e+00 1.63005783e+02 -6.4168 -4.6751 -0.0016 0.0008 0.0021 8.0638 45.5212 55.6895 58.3302 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.4552 55.6839 58.3298 68.0700 89.9125 90.7066 99.9350 137.3628 184.3760 188.3543 207.2185 214.6273 247.6725 256.0668 292.3787 296.0007 311.9747 335.6441 370.8600 418.7062 469.7444 517.7628 522.1323 554.4026 556.8984 626.3097 636.9611 657.1023 703.0092 707.2090 718.6336 735.4767 775.3041 787.1152 789.2905 844.9509 876.9885 896.7303 966.7539 971.0943 983.2489 1000.9798 1005.9266 1032.5002 1042.0627 1062.4827 1104.8788 1168.1272 1176.2909 1185.3601 1237.2874 1282.9301 1386.0878 1408.0739 1450.7832 1451.5923 1452.7945 1460.5528 1610.7859 1617.4433 1686.4826 1740.3361 3009.1234 3100.1600 3142.8163 3145.7463 3157.1369 3171.9056 3181.4567 15.0054 5.8314 3.9453 2.8917 2.8971 2.1632 7.0955 5.4168 16.2804 19.1980 16.7324 6.7326 14.9167 8.4477 9.8839 10.2622 7.5553 6.2100 26.3336 3.4346 4.7386 7.6358 4.5496 6.2951 3.9020 8.9053 11.1543 5.0432 5.0849 7.3138 6.7847 8.7676 6.2076 1.4809 8.9241 9.3275 8.4442 1.3970 7.9570 1.4729 2.2665 5.3768 1.3458 2.4119 1.6511 5.3353 2.3355 3.1594 1.1387 2.5271 3.8378 1.4612 1.2307 8.4260 1.0487 1.0572 2.4328 2.5789 7.5160 7.5144 10.5771 13.0171 1.0376 1.0955 1.0868 1.1021 1.0913 1.0966 1.0986 0.0183 0.0107 0.0079 0.0079 0.0138 0.0105 0.0418 0.0602 0.3261 0.4013 0.4233 0.1827 0.5391 0.3264 0.4978 0.5298 0.4333 0.4122 2.1339 0.3548 0.6161 1.2061 0.7308 1.1400 0.7130 2.0581 2.6664 1.2830 1.4806 2.1552 2.0644 2.7943 2.1985 0.5406 3.2756 3.9236 3.8264 0.6619 4.3816 0.8184 1.2910 3.1741 0.8024 1.5149 1.0563 3.5485 1.6798 2.5400 0.9283 2.0921 3.4616 1.4170 1.3931 9.8428 1.3005 1.3125 3.0252 3.2413 11.4897 11.5824 17.7248 23.2290 5.5355 6.2032 6.3246 6.4254 6.4086 6.5002 6.5516 0.2918 2.1653 1.9915 2.3788 0.5747 0.5465 1.8762 0.4277 0.2338 0.2517 0.3568 1.6602 0.9519 1.2075 0.6623 1.7184 8.8508 2.3865 0.8874 0.9903 5.4739 1.5146 32.6976 5.3331 3.2278 14.6083 7.3450 11.5524 49.9524 34.2861 21.9157 93.4530 33.4052 69.7560 91.6709 312.0316 119.0537 2.2731 167.4660 2.2658 70.5332 35.2201 0.0848 16.2650 10.7651 38.0475 3.9213 244.9610 9.7713 14.7761 92.7146 2.3747 56.3408 0.5098 18.4860 22.9404 19.6449 2.7717 11.0906 3.6861 165.3924 372.0163 0.2455 3.7062 2.0568 6.3335 6.5755 8.7053 9.2021 17 17 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.09 0.19 -0.22 0.10 0.07 0.32 -0.18 -0.26 -0.03 -0.04 -0.03 -0.02 -0.01 0.00 0.00 -0.05 -0.17 -0.06 0.03 0.01 0.14 -0.01 -0.01 -0.02 0.00 0.01 -0.06 -0.01 -0.04 -0.08 0.00 0.00 0.01 -0.04 -0.09 -0.06 0.02 0.11 -0.08 -0.01 -0.02 -0.12 0.02 0.14 -0.12 0.00 0.08 -0.14 0.03 0.01 0.13 0.06 0.03 0.24 0.02 0.17 -0.06 -0.02 -0.06 -0.14 0.02 0.23 -0.13 0.00 0.10 -0.17 0.12 0.08 0.26 0.01 -0.02 0.30 0.08 0.04 0.26 -0.02 0.02 -0.03 0.01 -0.01 -0.04 0.01 0.00 -0.04 -0.01 0.02 -0.05 -0.03 -0.01 -0.07 -0.05 0.28 -0.05 0.06 0.01 0.18 -0.02 -0.02 -0.05 -0.02 -0.05 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