Gaussian 09 GINC-KIMIK2072 CBGUSER 000238876 EM64L-G09RevD.01 11-Jan-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 278.60689999999994 0 1 AuxInfo=1/0/N:9,10,8,11,12,1,2,3,7,6,4,5/E:(1,2)(6,7,8)/CRV:4.3,10.1/rA:19ClClClSSS1OCCCC3CHHHHHHH/rB:;;;s4;;;s7;s8;s8;s4s6s7;s1s2s3s5;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22878.inp" -scrdir="/scratch/" chk=000238876.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 000238876 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 35 32 32 32 16 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 31.9720718 31.9720718 15.9949146 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 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 4 5 6 7 7 8 8 8 9 9 9 10 10 10 12 12 12 5 11 12 11 8 11 9 10 13 14 15 16 17 18 19 1.7551 1.7564 1.7547 2.0283 1.8072 1.8267 1.6114 1.4994 1.3092 1.5174 1.5143 1.1105 1.0964 1.0996 1.1002 1.0979 1.0976 1.1002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 8 7 7 7 9 9 10 8 8 8 14 14 15 8 8 8 17 17 18 4 4 6 1 1 1 2 2 3 4 5 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 11 12 11 9 10 13 10 13 13 14 15 16 15 16 16 17 18 19 18 19 19 6 7 7 2 3 5 3 5 5 105.8829 110.5414 125.2082 100.6129 106.8247 108.7377 114.475 111.8796 113.2546 111.4569 111.296 111.6546 107.9229 107.7628 106.5148 111.3636 112.4747 111.4703 107.1175 107.0732 107.0415 123.8243 117.5558 118.5347 107.7038 108.6211 115.0069 108.5966 113.3041 103.3202 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 4 4 4 11 11 11 8 8 7 7 7 10 10 10 13 13 13 7 7 7 9 9 9 13 13 13 4 4 4 5 5 5 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 11 11 12 12 12 8 8 8 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 6 7 1 2 3 9 10 13 4 6 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 81.5091 76.5413 -106.8718 55.2091 -69.2825 173.4068 154.8715 -85.3257 37.231 1.2331 178.0058 174.7602 -64.7027 54.1805 60.6276 -178.8353 -59.952 -69.9344 50.6027 169.4859 -164.6361 75.109 -45.1236 -54.2067 -174.4617 65.3057 75.6796 -44.5753 -164.808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 87 114 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 27295 LenC2= 5157 LenP2D= 14958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.97D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00243 0.00326 0.00394 0.01053 0.01882 0.03521 0.04068 0.05215 0.05513 0.05655 0.05775 0.05787 0.07505 0.08389 0.09931 0.11685 0.12710 0.14600 0.15601 0.15799 0.16023 0.16108 0.16144 0.17362 0.17716 0.18445 0.18893 0.19714 0.20991 0.23757 0.24629 0.25486 0.25996 0.26863 0.29159 0.29704 0.31015 0.31632 0.32440 0.32684 0.33500 0.33683 0.33774 0.33802 0.34016 0.34090 0.34240 0.40988 0.46116 0.57619 RFO step: Lambda=-1.41254013D-09. 1 2 0.00080234 0.00000033 0.00000020 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 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 3.51865 3.49777 3.53860 4.24842 3.64538 3.55432 3.14305 2.89344 2.57592 2.88776 2.89720 2.09423 2.08774 2.08323 2.08547 2.08867 2.08513 2.08532 1.79069 1.77639 2.18204 1.81453 1.89304 1.87286 1.99547 1.92981 1.94891 1.91370 1.93716 1.92741 1.89563 1.89430 1.89479 1.91073 1.95294 1.92432 1.88529 1.89100 1.89815 2.18614 1.95338 2.14353 1.89366 1.90517 1.97197 1.91247 1.98540 1.79165 1.70994 0.13113 -3.02815 1.05920 -1.10989 3.10865 2.65890 -1.49413 0.61382 0.02227 -3.13651 -3.13727 -1.04293 1.05935 1.08515 -3.10370 -1.00142 -1.13220 0.96213 3.06441 -3.09723 1.09646 -1.01849 -1.08172 3.11197 0.99703 1.12576 -0.96374 -3.07868 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00032 -0.00025 -0.00001 -0.00003 -0.00002 0.00010 0.00011 0.00012 -0.00039 -0.00032 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00005 -0.00002 -0.00008 -0.00005 -0.00002 0.00003 -0.00001 0.00004 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 -0.00007 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00010 -0.00035 -0.00023 0.00001 0.00001 0.00000 0.00004 0.00003 0.00002 -0.00038 -0.00027 -0.00034 -0.00031 -0.00032 -0.00032 -0.00029 -0.00030 -0.00031 -0.00028 -0.00029 -0.00037 -0.00036 -0.00036 -0.00037 -0.00036 -0.00036 -0.00037 -0.00036 -0.00036 -0.00004 -0.00004 -0.00005 -0.00005 0.00000 0.00004 0.00000 0.00003 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00006 -0.00007 0.00002 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00003 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00002 0.00008 -0.00066 -0.00048 0.00000 -0.00002 -0.00002 0.00015 0.00014 0.00013 -0.00077 -0.00059 -0.00036 -0.00032 -0.00034 -0.00034 -0.00030 -0.00032 -0.00032 -0.00029 -0.00030 -0.00040 -0.00039 -0.00039 -0.00040 -0.00039 -0.00039 -0.00041 -0.00040 -0.00041 3.51861 3.49773 3.53855 4.24837 3.64537 3.55436 3.14305 2.89348 2.57594 2.88777 2.89717 2.09424 2.08775 2.08323 2.08547 2.08867 2.08512 2.08532 1.79066 1.77644 2.18196 1.81454 1.89302 1.87288 1.99546 1.92981 1.94890 1.91372 1.93719 1.92738 1.89563 1.89429 1.89478 1.91072 1.95293 1.92433 1.88529 1.89101 1.89816 2.18616 1.95339 2.14350 1.89365 1.90515 1.97198 1.91248 1.98543 1.79163 1.71003 0.13047 -3.02863 1.05920 -1.10991 3.10863 2.65905 -1.49399 0.61395 0.02150 -3.13711 -3.13762 -1.04325 1.05902 1.08481 -3.10401 -1.00174 -1.13253 0.96184 3.06411 -3.09763 1.09607 -1.01888 -1.08212 3.11158 0.99663 1.12535 -0.96414 -3.07909 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.002470 0.000802 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.588663e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 4 5 6 7 7 8 8 8 9 9 9 10 10 10 12 12 12 5 11 12 11 8 11 9 10 13 14 15 16 17 18 19 1.862 1.8509 1.8725 2.2482 1.929 1.8809 1.6632 1.5311 1.3631 1.5281 1.5331 1.1082 1.1048 1.1024 1.1036 1.1053 1.1034 1.1035 -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 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 5 4 8 7 7 7 9 9 10 8 8 8 14 14 15 8 8 8 17 17 18 4 4 6 1 1 1 2 2 3 4 5 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 11 12 11 9 10 13 10 13 13 14 15 16 15 16 16 17 18 19 18 19 19 6 7 7 2 3 5 3 5 5 102.5991 101.7795 125.0214 103.9648 108.4633 107.3067 114.332 110.5699 111.6642 109.6468 110.9912 110.4324 108.6116 108.5356 108.5635 109.4768 111.895 110.2554 108.0189 108.3465 108.756 125.2564 111.9205 122.815 108.4986 109.1581 112.9854 109.5767 113.755 102.6542 -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 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 11 5 5 4 4 4 11 11 11 8 8 7 7 7 10 10 10 13 13 13 7 7 7 9 9 9 13 13 4 4 4 5 5 5 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 11 11 12 12 12 8 8 8 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 6 7 1 2 3 9 10 13 4 6 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 97.9726 7.5134 -173.5004 60.6874 -63.5923 178.1126 152.344 -85.6073 35.1693 1.276 -179.709 -179.7521 -59.7556 60.6964 62.1745 -177.8291 -57.3771 -64.8705 55.126 175.578 -177.4584 62.8224 -58.355 -61.978 178.3028 57.1254 64.5012 -55.2181 -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 0 278.60689999999994 AuxInfo=1/0/N:9,10,8,11,12,1,2,3,7,6,4,5/E:(1,2)(6,7,8)/CRV:4.3,10.1/rA:19ClClClSSS1OCCCC3CHHHHHHH/rB:;;;s4;;;s7;s8;s8;s4s6s7;s1s2s3s5;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.835554 0.000000 2.850625 2.851271 0.000000 3.667550 3.807419 4.650400 0.000000 3.021261 2.993453 2.809435 2.028345 0.000000 6.056734 4.654409 6.195566 3.017363 3.873644 0.000000 4.718781 3.588637 5.830150 2.677502 3.908499 2.515231 0.000000 4.025659 3.546917 5.797059 3.033419 4.237753 3.954220 1.499423 0.000000 4.760521 3.727254 6.370670 4.424141 5.309255 4.747550 2.321364 1.517370 0.000000 4.870653 4.979433 6.955858 3.466168 5.114347 4.577846 2.419894 1.514327 2.549418 0.000000 4.676216 3.689532 5.399164 1.807156 3.063707 1.611416 1.309244 2.495205 3.560512 3.200415 0.000000 1.755104 1.756440 1.754692 3.170396 1.826744 4.955326 4.194191 4.064434 4.768048 5.202048 3.883234 0.000000 2.916385 2.877420 4.844928 2.648650 3.501252 4.266467 2.133347 1.110471 2.188928 2.203224 2.697427 3.106259 0.000000 4.865533 4.261835 6.780733 5.125423 5.974013 5.798921 3.320314 2.172917 1.096382 2.835899 4.518632 5.217819 2.611699 0.000000 4.597355 3.002590 5.796877 4.608111 5.087193 4.730188 2.596126 2.173328 1.099562 3.499280 3.683040 4.348831 2.490535 1.775688 0.000000 5.813689 4.575727 7.288188 4.986499 6.042290 4.733655 2.508283 2.178255 1.100165 2.835486 3.813737 5.693964 3.105124 1.774369 1.762710 0.000000 5.056591 5.471398 7.423277 4.341737 5.856826 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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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74386 1.22398 0.97463 1.01125 1.09176 0.89235 1.80233 1.79382 1.79183 0.22694 0.22782 0.22786 0.92253 0.81306 0.78851 0.90407 0.71247 0.64065 0.74386 1.22397 0.97471 1.01099 1.09266 0.89110 1.79706 1.80170 1.78925 0.22713 0.22692 0.22820 0.85763 0.91567 0.75437 0.77071 0.88002 0.59666 0.74387 1.22396 0.97486 1.01087 1.09648 0.89428 1.78220 1.80273 1.80277 0.22879 0.22687 0.22683 0.66470 0.92821 0.92946 0.42032 0.91235 0.89908 0.74113 1.22720 0.97921 1.00615 1.09650 0.88026 1.78859 1.81071 1.79620 0.21080 0.20848 0.21116 0.59269 0.86282 0.67014 0.31754 0.89461 0.57634 0.74119 1.22711 0.98009 1.00623 1.10675 0.85232 1.79176 1.79143 1.81045 0.21111 0.21235 0.20811 0.62202 0.60669 0.86481 0.48090 0.36649 0.82749 0.74104 1.22736 0.97736 1.00929 1.07237 0.87985 1.80226 1.79646 1.79869 0.21078 0.21178 0.21154 0.74182 0.66703 0.69398 0.76327 0.43970 0.56887 1.13235 0.85929 0.95522 0.84893 1.19876 1.03664 1.21192 0.32965 0.14077 0.36807 1.17453 0.81397 0.75853 0.53302 0.96047 0.70512 0.85967 0.10643 0.01077 0.04340 1.17420 0.81429 0.72728 0.68733 0.93049 0.90662 0.89620 0.21547 0.16934 0.16694 1.17419 0.81433 0.72690 0.68374 0.90351 0.93612 0.89871 0.16456 0.22594 0.16139 1.17450 0.81396 0.79902 0.56633 0.81182 0.88138 0.87398 0.21817 0.14189 0.22044 1.17451 0.81375 0.70295 1.00659 0.82713 0.89945 0.83204 0.22970 0.26247 0.23022 0.51015 0.25410 0.51066 0.27581 0.51020 0.25241 0.50802 0.25366 0.50909 0.26145 0.51132 0.24823 0.50690 0.25044 1.3380 3.4880 -1.6224 4.0729 -109.0885 -119.8336 -115.9501 5.4313 -4.8232 2.7994 5.8689 -4.8762 -0.9927 5.4313 -4.8232 2.7994 72.0939 52.6906 -5.7654 21.2989 23.6081 -9.4789 21.4972 17.9280 -8.7729 5.3548 -2827.5131 -1721.8078 -789.4826 270.7049 -75.2134 281.8491 71.2188 -41.4739 71.0976 -770.1976 -628.6143 -410.1121 35.5568 -21.6044 95.6227 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.60689999999994 AuxInfo=1/0/N:9,10,8,11,12,1,2,3,7,6,4,5/E:(1,2)(6,7,8)/CRV:4.3,10.1/rA:19ClClClSSS1OCCCC3CHHHHHHH/rB:;;;s4;;;s7;s8;s8;s4s6s7;s1s2s3s5;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.013299 0.000000 3.043342 3.042220 0.000000 3.673429 3.730554 4.876699 0.000000 3.120871 3.125448 2.930394 2.248169 0.000000 5.784498 3.916550 5.518610 3.192436 3.488692 0.000000 5.919011 4.804955 6.926323 2.746385 4.527835 2.661152 0.000000 5.981802 5.512871 7.595821 3.010202 5.175098 4.112315 1.531144 0.000000 7.019108 6.269843 8.703636 4.422799 6.502896 4.993303 2.410166 1.528134 0.000000 6.736404 6.645294 8.315971 3.451446 5.615051 4.786253 2.486313 1.533132 2.572215 0.000000 5.085280 3.889205 5.700382 1.929050 3.266107 1.663232 1.363118 2.568662 3.684036 3.308526 0.000000 1.861991 1.850940 1.872548 3.212224 1.880867 4.375810 5.260098 5.794262 6.885313 6.592470 4.149249 0.000000 5.036353 4.922793 6.944160 2.538221 4.701308 4.351048 2.140591 1.108220 2.180223 2.198433 2.724070 5.093227 0.000000 7.387041 6.990703 9.363476 5.021268 7.185708 6.018997 3.395768 2.165874 1.104787 2.843321 4.607177 7.506784 2.545890 0.000000 6.782879 5.744168 8.410356 4.608836 6.503499 4.917065 2.642413 2.181151 1.102400 3.522919 3.767149 6.616131 2.502386 1.792550 0.000000 7.930083 6.954052 9.382968 5.059219 7.079999 5.096661 2.642877 2.174983 1.103581 2.817930 4.005053 7.619753 3.096507 1.792655 1.791031 0.000000 7.110069 7.342100 8.992057 4.158305 6.363676 5.842319 3.451749 2.168442 2.840545 1.105279 4.301871 7.230201 2.561692 2.665208 3.848161 3.188965 0.000000 6.288766 6.433933 7.730752 2.894017 4.920634 4.572253 2.775187 2.197648 3.530361 1.103403 3.139532 6.103459 2.538878 3.853765 4.362338 3.825740 1.787076 0.000000 7.677822 7.300318 9.020441 4.223553 6.262837 4.892328 2.713620 2.177074 2.814541 1.103504 3.658154 7.353283 3.108562 3.188019 3.815854 2.609961 1.790861 1.793944 0.000000 0.7257673 0.2335549 0.2153093 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= 172 172 172 172 172 MxSgAt= 19 MxSgA2= 19. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 27295 LenC2= 4948 LenP2D= 14074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.82D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 166 166 166 166 166 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -2843.16905638203 -2842.83773948131 0.331316900720 -2843.10947446834 -0.271734987031 -2843.37540999217 -0.265935523832 -2843.37168323163 0.003726760544 -2843.37710425651 -0.005421024884 -2843.38785715030 -0.010752893786 -2843.38837626717 -0.000519116869 -2843.38845155433 -0.000075287162 -2843.38846012591 -0.000008571585 -2843.38846132442 -0.000001198502 -2843.38882604281 -0.000364718393 -2843.38882639397 -0.000000351158 -2843.38882608987 0.000000304098 -2843.38882643130 -0.000000341426 -2843.38882645117 -0.000000019870 -2843.38882645250 -0.000000001332 -2843.38882645261 -0.000000000108 -2843.38882645260 0.000000000008 -2843.38882645 19 2.836667733832e+03 -9.749809686992e+03 2.567541433335e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853827. IVT= 120144 IEndB= 120144 NGot= 402653184 MDV= 263863510 LenX= 263863510 LenY= 263829945 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.26410023e-01 1.37229483e+00 -6.38317028e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 17 17 16 16 16 8 6 6 6 6 6 1 1 1 1 1 1 1 0.013923983 0.029346216 -0.044353157 0.030731353 0.010739070 0.044903549 -0.054124772 -0.000997670 0.011899988 0.047560800 -0.001951279 -0.057558662 -0.068830505 -0.025716715 0.019297168 -0.004557418 -0.049960082 0.028875403 0.021840196 0.033042132 0.005230267 0.003371215 0.006104054 0.006658210 0.002062522 0.010355694 0.005507086 0.005741389 -0.000556104 -0.010594013 -0.004476173 -0.006245247 0.000363322 0.004286904 -0.008066751 -0.005052155 0.005311263 -0.000357437 -0.000417855 0.000098372 0.004778581 -0.003356743 -0.002953276 -0.000033525 0.000439996 0.002548075 -0.002748364 -0.002120699 -0.000333806 0.004997276 -0.000967472 -0.003765939 -0.002558530 -0.002817547 0.001565817 -0.000171320 0.004063317 0.068830505 0.021431060 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2843.43978394187 -2843.43979964090 -0.000015699033 -2843.43979900523 0.000000635669 -2843.43979986074 -0.000000855502 -2843.43979986834 -0.000000007607 -2843.43979988736 -0.000000019019 -2843.43979988882 -0.000000001453 -2843.43979988885 -0.000000000033 -2843.43979988883 0.000000000019 -2843.43979989 9 2.835104353004e+03 -9.554884647941e+03 2.471564438538e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853827. IVT= 120144 IEndB= 120144 NGot= 402653184 MDV= 263863510 LenX= 263863510 LenY= 263829945 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.05146 -0.00172 0.02137 -0.02715 -0.00148 0.00371 -0.00452 0.00100 -0.00218 -0.00242 -0.00338 -0.00085 0.00186 0.01267 0.00522 0.03360 -0.00144 -0.00941 0.00786 0.00102 -0.00238 -0.09123 -0.11681 0.08752 -0.00441 0.00228 0.00075 0.00725 -0.00028 -0.00202 0.00154 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74388 1.22395 0.97491 1.01154 1.09614 0.90254 1.80280 1.78667 1.79681 0.22735 0.22891 0.22782 0.92384 0.71518 0.84745 0.94464 0.60742 0.81100 0.74389 1.22394 0.97501 1.01131 1.09843 0.90058 1.80095 1.80244 1.78284 0.22737 0.22716 0.22923 0.90136 0.92165 0.66615 0.89697 0.91504 0.52753 0.74389 1.22394 0.97509 1.01125 1.09969 0.90382 1.78408 1.79850 1.80341 0.22922 0.22768 0.22720 0.68064 0.86894 0.93276 0.56366 0.84866 0.94590 0.74119 1.22712 0.98042 1.00632 1.10544 0.88493 1.78863 1.80293 1.79918 0.21288 0.21063 0.21122 0.55851 0.74730 0.70059 0.52014 0.79791 0.68160 0.74124 1.22704 0.98120 1.00576 1.12336 0.85786 1.78628 1.79490 1.80844 0.21319 0.21195 0.20924 0.53022 0.64368 0.82948 0.39106 0.55532 0.79796 0.74107 1.22732 0.97786 1.00913 1.07876 0.87859 1.80493 1.79294 1.79759 0.21006 0.21258 0.21180 0.77959 0.61754 0.67812 0.78396 0.45818 0.59563 1.13243 0.85926 0.95645 0.88254 1.08888 1.11657 1.19989 0.24521 0.28385 0.38043 1.17457 0.81403 0.75546 0.55490 0.90697 0.75984 0.83893 0.08550 0.05285 0.05341 1.17422 0.81432 0.72682 0.69505 0.90571 0.91340 0.90326 0.18096 0.18466 0.16994 1.17422 0.81436 0.72714 0.68278 0.91614 0.92205 0.88376 0.18920 0.19526 0.14909 1.17479 0.81399 0.80008 0.59220 0.77475 0.83314 0.82690 0.15317 0.16157 0.20869 1.17494 0.81371 0.71785 0.96971 0.78299 0.79778 0.78344 0.20680 0.21704 0.22249 0.51355 0.25363 0.50636 0.28139 0.50818 0.24908 0.50665 0.25860 0.50598 0.27227 0.50808 0.24900 0.50661 0.25646 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl S S S O C C C C C H H H H H H H 0.127147 0.148137 0.131664 0.023065 0.291811 0.144366 -0.145520 0.003536 -0.668341 -0.654008 -0.339274 -0.686743 0.232816 0.212242 0.242745 0.234754 0.221756 0.242918 0.236929 0.00000 1.24951196e+00 1.07271039e+00 -7.49544098e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1759 2.7266 -1.9052 4.5989 -105.5988 -114.9007 -116.6684 7.7313 -3.7768 2.9592 6.7905 -2.5114 -4.2791 7.7313 -3.7768 2.9592 293.4163 39.3953 -7.4375 89.8219 19.1264 -11.9613 85.5596 16.7899 -9.0615 2.7269 -4985.2417 -1037.4645 -879.6005 -3.8961 -75.8473 -80.6593 93.6333 -72.7697 101.2793 -1008.2756 -1016.1084 -315.7670 32.2077 -18.4934 -25.7498 0 -2843.4397999 8.877E-9 5.946E-6 5.0485614,-1.8671462,-3.1814152,5.7480084,-2.8079861,2.2000751 C01 [X(C5H7Cl3O1S3)] 1.249512 1.0727104 -0.7495441 @ -0.000001186 0.000000181 0.000011877 0.000003221 -0.000008482 0.000010256 0.000009380 -0.000000360 0.000000412 -0.000003431 0.000002795 -0.000003609 0.000007250 0.000002134 -0.000006338 0.000001795 -0.000009886 -0.000008076 -0.000002829 -0.000011225 0.000004047 0.000002767 0.000007315 -0.000011641 -0.000002076 -0.000001396 0.000004509 -0.000002963 0.000008734 -0.000001151 0.000003799 -0.000003163 -0.000009548 -0.000014923 -0.000003389 -0.000001484 -0.000001356 0.000001819 0.000006469 0.000001766 -0.000000260 0.000007139 0.000001502 -0.000005852 0.000005621 0.000000836 -0.000004759 0.000000661 -0.000003955 0.000010285 0.000000277 -0.000000849 0.000008889 -0.000003123 0.000001253 0.000006619 -0.000006298 278.60689999999994 AuxInfo=1/0/N:9,10,8,11,12,1,2,3,7,6,4,5/E:(1,2)(6,7,8)/CRV:4.3,10.1/rA:19ClClClSSS1OCCCC3CHHHHHHH/rB:;;;s4;;;s7;s8;s8;s4s6s7;s1s2s3s5;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000238876 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H7Cl3OS3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.60689999999994 0 1 AuxInfo=1/0/N:9,10,8,11,12,1,2,3,7,6,4,5/E:(1,2)(6,7,8)/CRV:4.3,10.1/rA:19ClClClSSS1OCCCC3CHHHHHHH/rB:;;;s4;;;s7;s8;s8;s4s6s7;s1s2s3s5;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24242.inp" -scrdir="/scratch/" chk=000238876-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 000238876 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 35 32 32 32 16 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 31.9720718 31.9720718 15.9949146 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 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000049 0.109992 0.036233 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.813758e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1404.7759484436 182 388 182 72 72 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.60689999999994 AuxInfo=1/0/N:9,10,8,11,12,1,2,3,7,6,4,5/E:(1,2)(6,7,8)/CRV:4.3,10.1/rA:19ClClClSSS1OCCCC3CHHHHHHH/rB:;;;s4;;;s7;s8;s8;s4s6s7;s1s2s3s5;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.013299 0.000000 3.043342 3.042220 0.000000 3.673429 3.730554 4.876699 0.000000 3.120872 3.125449 2.930395 2.248169 0.000000 5.784499 3.916550 5.518611 3.192436 3.488693 0.000000 5.919012 4.804956 6.926324 2.746385 4.527836 2.661152 0.000000 5.981803 5.512872 7.595822 3.010202 5.175099 4.112315 1.531144 0.000000 7.019108 6.269843 8.703636 4.422799 6.502896 4.993302 2.410165 1.528133 0.000000 6.736404 6.645295 8.315972 3.451446 5.615051 4.786253 2.486313 1.533132 2.572214 0.000000 5.085280 3.889205 5.700382 1.929049 3.266107 1.663232 1.363118 2.568662 3.684036 3.308526 0.000000 1.861991 1.850941 1.872549 3.212224 1.880868 4.375810 5.260098 5.794262 6.885313 6.592470 4.149249 0.000000 5.036354 4.922794 6.944161 2.538221 4.701308 4.351048 2.140592 1.108220 2.180223 2.198433 2.724070 5.093227 0.000000 7.387042 6.990703 9.363476 5.021268 7.185708 6.018996 3.395767 2.165874 1.104787 2.843320 4.607177 7.506784 2.545890 0.000000 6.782879 5.744168 8.410356 4.608836 6.503499 4.917065 2.642413 2.181151 1.102400 3.522919 3.767149 6.616131 2.502386 1.792550 0.000000 7.930084 6.954053 9.382969 5.059219 7.079999 5.096661 2.642877 2.174983 1.103582 2.817929 4.005053 7.619754 3.096507 1.792655 1.791032 0.000000 7.110070 7.342100 8.992057 4.158304 6.363675 5.842319 3.451749 2.168442 2.840545 1.105278 4.301870 7.230201 2.561691 2.665208 3.848162 3.188965 0.000000 6.288767 6.433933 7.730752 2.894017 4.920634 4.572253 2.775187 2.197648 3.530360 1.103403 3.139531 6.103459 2.538878 3.853765 4.362338 3.825739 1.787076 0.000000 7.677823 7.300318 9.020442 4.223553 6.262837 4.892328 2.713620 2.177074 2.814541 1.103504 3.658154 7.353283 3.108562 3.188019 3.815855 2.609961 1.790860 1.793944 0.000000 C5H7Cl3OS3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.60689999999994 AuxInfo=1/0/N:9,10,8,11,12,1,2,3,7,6,4,5/E:(1,2)(6,7,8)/CRV:4.3,10.1/rA:19ClClClSSS1OCCCC3CHHHHHHH/rB:;;;s4;;;s7;s8;s8;s4s6s7;s1s2s3s5;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.7257672 0.2335548 0.2153092 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= 6105 NPrTT= 27295 LenC2= 4948 LenP2D= 14074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.82D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 166 166 166 166 166 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -2843.21405711594 -2842.21463523310 0.999421882837 -2843.09172900550 -0.877093772405 -2843.40822850388 -0.316499498373 -2843.38643949373 0.021789010145 -2843.42271477581 -0.036275282076 -2843.43897896820 -0.016264192388 -2843.43960879774 -0.000629829545 -2843.43972410690 -0.000115309163 -2843.43974424472 -0.000020137815 -2843.43975292840 -0.000008683679 -2843.43977249260 -0.000019564204 -2843.43977112426 0.000001368340 -2843.43977279628 -0.000001672022 -2843.43977310036 -0.000000304072 -2843.43977312211 -0.000000021753 -2843.43977312398 -0.000000001874 -2843.43977312444 -0.000000000455 -2843.43977312441 0.000000000029 -2843.43977312444 -0.000000000027 -2843.43977312 20 2.835104362045e+03 -9.554884462721e+03 2.471564379108e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854119. IVT= 120436 IEndB= 120436 NGot= 402653184 MDV= 263863218 LenX= 263863218 LenY= 263829653 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141739725. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.32D-14 1.67D-09 XBig12= 4.12D+02 1.07D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.32D-14 1.67D-09 XBig12= 1.91D+02 3.38D+00. 57 vectors produced by pass 2 Test12= 1.32D-14 1.67D-09 XBig12= 2.17D+00 3.01D-01. 57 vectors produced by pass 3 Test12= 1.32D-14 1.67D-09 XBig12= 3.43D-03 8.06D-03. 46 vectors produced by pass 4 Test12= 1.32D-14 1.67D-09 XBig12= 4.62D-06 2.64D-04. 15 vectors produced by pass 5 Test12= 1.32D-14 1.67D-09 XBig12= 1.06D-09 3.43D-06. 3 vectors produced by pass 6 Test12= 1.32D-14 1.67D-09 XBig12= 1.82D-13 6.81D-08. InvSVY: IOpt=1 It= 1 EMax= 1.22D-14 Solved reduced A of dimension 292 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.438 14.057 145.360 -10.226 4.454 103.559 368.825 68.328 348.156 -34.010 20.086 191.424 (Enter /mnt/data/applications/G09/g09/l716.exe) PT634.700S 2018-01-11T01:11:15.000+01:00 -100.74225 -100.73550 -100.73506 -88.15831 -88.14723 -88.06985 -18.83876 -10.10358 -10.04047 -9.99615 -9.91481 -9.91238 -9.22060 -9.21411 -9.21368 -7.75691 -7.74619 -7.67203 -7.04742 -7.04100 -7.04051 -7.03256 -7.03180 -7.02584 -7.02541 -7.02535 -7.02504 -5.78163 -5.77674 -5.77067 -5.76433 -5.76416 -5.75538 -5.69508 -5.68919 -5.68253 -1.01225 -0.87485 -0.78051 -0.77547 -0.77183 -0.74986 -0.70801 -0.66438 -0.65103 -0.58501 -0.56242 -0.52077 -0.46462 -0.44226 -0.44008 -0.43941 -0.42305 -0.41969 -0.38441 -0.37486 -0.37181 -0.36154 -0.34756 -0.33640 -0.33097 -0.31862 -0.31492 -0.30861 -0.30343 -0.29164 -0.29005 -0.27812 -0.26581 -0.24852 -0.23080 -0.20622 -0.14082 -0.11817 -0.09032 -0.06056 -0.05639 -0.03799 -0.02667 0.01059 0.07661 0.09192 0.09881 0.12399 0.12880 0.13873 0.15426 0.16471 0.16872 0.17953 0.19259 0.24528 0.25120 0.26153 0.26783 0.28495 0.29233 0.29717 0.31080 0.31923 0.33009 0.33875 0.34770 0.36143 0.40371 0.41041 0.44995 0.46462 0.48318 0.51934 0.52808 0.53692 0.54712 0.56452 0.57813 0.58605 0.59447 0.62095 0.62404 0.63878 0.65873 0.70546 0.71053 0.72120 0.72896 0.73878 0.74322 0.76741 0.78800 0.81242 0.82130 0.86624 0.91386 0.92285 0.93027 0.94069 0.96548 0.99563 1.03246 1.07632 1.10233 1.11072 1.15241 1.23073 1.24146 1.62663 5.04257 5.06732 5.06870 5.07933 5.10799 5.12815 5.17398 5.17882 5.24318 5.82490 5.82845 5.84074 5.85460 5.87209 5.87604 5.88280 5.88517 5.88552 7.22834 7.27044 7.39841 8.49265 8.66023 8.67495 22.34917 22.37653 22.44687 22.59541 22.60898 41.45725 191.44710 191.49604 191.63367 217.34502 217.53479 217.55313 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl S S S O C C C C C H H H H H H H 0.127139 0.148179 0.131661 0.023159 0.291754 0.144439 -0.145497 0.003516 -0.668354 -0.653954 -0.339434 -0.686727 0.232812 0.212242 0.242745 0.234738 0.221752 0.242907 0.236923 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 Cl S S S O C C C C C 0.127139 0.148179 0.131661 0.023159 0.291754 0.144439 -0.145497 0.236328 0.021372 0.047629 -0.339434 -0.686727 0.00000 -1.26574212e+00 -1.29096374e+00 -7.20804358e-02 2.02438186e+02 1.40574148e+01 1.45360015e+02 -1.02264264e+01 4.45402274e+00 1.03558548e+02 -7.3886 -2.3684 0.0011 0.0023 0.0033 6.2340 16.3730 27.5761 44.8993 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.9255 27.5594 44.8111 58.8247 79.5062 109.8409 113.8686 128.4228 175.4343 193.5155 206.5786 225.3888 253.8657 273.6752 283.1721 299.2712 324.1609 341.7808 397.0772 407.9949 424.1676 457.8082 493.4088 495.8170 653.2639 661.6390 699.2250 740.1851 882.9894 923.6592 933.3101 942.9048 1082.5850 1153.4597 1179.8816 1215.8433 1309.3830 1337.4785 1387.5919 1402.7340 1455.1228 1462.9422 1470.5987 1484.8475 2993.3449 2996.9833 2999.5575 3090.1439 3098.2119 3103.8906 3111.6973 7.5459 15.9687 6.3697 4.3621 4.7346 25.2494 11.0424 6.4341 1.0438 4.0245 10.6305 1.6872 4.4029 15.8443 20.5116 11.2194 6.5234 5.3372 31.6845 3.7715 5.3704 9.2560 3.5649 12.6122 13.0916 13.1232 13.0618 4.8896 2.7780 3.9563 1.4666 1.3703 1.5794 2.0520 2.2871 3.6877 1.3953 1.4945 1.2403 1.2095 1.0484 1.0470 1.0502 1.0485 1.0394 1.0779 1.0402 1.0990 1.0998 1.1007 1.1009 0.0011 0.0071 0.0075 0.0089 0.0176 0.1795 0.0844 0.0625 0.0189 0.0888 0.2673 0.0505 0.1672 0.6992 0.9691 0.5920 0.4039 0.3673 2.9434 0.3699 0.5693 1.1430 0.5113 1.8268 3.2917 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