Gaussian 09 GINC-KIMIK2033 CBGUSER 000284363 EM64L-G09RevD.01 29-Mar-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 267.66659999999985 0 1 AuxInfo=1/0/N:15,11,12,9,10,13,14,16,17,8,6,7,18,5,1,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:29ClSO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s2;;s6s7;s5;s5;s9;s10;s7;s7;s11s12;s13;s14;s1s16s17;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-342.inp" -scrdir="/scratch/" chk=000284363.chk nprocshared=4 mem=7GB #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 000284363 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 35 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R27 R28 R29 R30 1 2 2 2 2 5 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 3 4 5 6 9 10 8 19 8 13 14 20 11 21 12 22 15 23 15 24 16 25 17 26 27 18 28 18 29 1.7241 1.4532 1.458 1.7382 1.7354 1.3971 1.3974 1.3333 1.0911 1.4741 1.4071 1.4052 1.1042 1.3985 1.0951 1.3983 1.0957 1.3992 1.0887 1.3993 1.0888 1.3955 1.0909 1.397 1.0915 1.0906 1.398 1.0904 1.3965 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A45 A46 A47 A48 3 3 3 4 4 5 2 2 9 2 2 8 8 8 13 6 6 7 5 5 11 5 5 12 9 9 15 10 10 15 7 7 16 7 7 17 11 11 12 13 13 18 14 14 18 1 1 16 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 5 6 5 6 6 9 10 10 8 19 19 13 14 14 7 20 20 11 21 21 12 22 22 15 23 23 15 24 24 16 25 25 17 26 26 12 27 27 18 28 28 18 29 29 16 17 17 119.5894 108.3477 108.1119 108.5528 107.5563 103.5201 119.9488 119.8611 120.176 121.7849 116.2623 121.9356 119.1655 121.0748 119.7563 124.0952 121.166 114.7376 119.9804 120.175 119.839 119.9825 120.1452 119.8663 119.8241 120.0444 120.1298 119.8222 120.0409 120.1351 120.3608 120.069 119.5694 120.3702 119.9252 119.7012 120.1998 119.9026 119.8967 118.7361 120.6996 120.5639 118.7381 120.6316 120.6303 118.9444 119.022 122.0335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D60 D61 D62 D63 D64 D65 D66 D67 D68 3 3 4 4 6 6 3 3 4 4 5 5 2 2 10 10 2 2 9 9 2 2 19 19 13 13 14 14 8 8 14 14 8 8 13 13 5 5 21 21 5 5 22 22 9 9 23 23 10 10 24 24 7 7 25 25 7 7 26 26 13 13 28 28 14 14 29 29 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 9 10 9 10 9 10 8 19 8 19 8 19 11 21 11 21 12 22 12 22 7 20 7 20 6 20 6 20 16 25 16 25 17 26 17 26 15 23 15 23 15 24 15 24 12 27 12 27 11 27 11 27 18 28 18 28 18 29 18 29 1 17 1 17 1 16 1 16 -156.0823 22.5504 -24.7784 153.8543 89.2974 -92.0699 125.9064 -52.6126 -4.5136 176.9674 -119.3045 62.1765 -179.9928 0.8756 1.3788 -177.7527 179.9863 -0.9069 -1.3841 177.7227 -178.9227 1.5002 -0.4877 179.9351 -141.4644 38.1371 39.2061 -141.1924 179.8723 0.1922 -0.7892 179.5307 179.6428 0.3196 0.3172 -179.006 -0.5359 179.9398 178.5986 -0.9257 0.5463 -179.9426 -178.563 0.9481 -0.299 -179.936 179.2249 -0.4121 0.2937 179.9307 -179.2169 0.4201 0.6488 -179.5832 -179.6695 0.0985 0.2771 -179.6917 179.6018 -0.367 179.8347 -0.0417 0.0663 -179.8101 179.7032 -0.4205 -0.328 179.5483 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 174 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 29 29 29 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= 9591 NPrTT= 47995 LenC2= 8060 LenP2D= 25470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 7.87D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00282 0.01179 0.01211 0.01744 0.01777 0.01963 0.02052 0.02063 0.02094 0.02099 0.02103 0.02104 0.02106 0.02107 0.02111 0.02118 0.02119 0.02124 0.02126 0.02129 0.02136 0.02152 0.02526 0.03031 0.10293 0.10779 0.12459 0.13415 0.15712 0.15957 0.15986 0.15998 0.15998 0.15999 0.16000 0.16000 0.16032 0.16057 0.17112 0.19501 0.20332 0.21981 0.21999 0.22034 0.22397 0.23008 0.23532 0.24613 0.24938 0.25015 0.25222 0.25736 0.31654 0.32706 0.33235 0.34165 0.34231 0.34644 0.34691 0.34720 0.34752 0.34767 0.34820 0.34960 0.35005 0.35800 0.41503 0.41709 0.41749 0.41877 0.45047 0.45262 0.45695 0.45770 0.46041 0.46099 0.46139 0.49608 0.51970 0.59516 0.93492 RFO step: Lambda=-4.25566065D-07. 1 2 3 0.00293477 0.00000374 0.00000000 0.00000242 0.00000106 0.00000106 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 R27 R28 R29 R30 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 A45 A46 A47 A48 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 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.43652 3.09700 3.10415 3.58768 3.55683 2.65297 2.65268 2.55849 2.06489 2.78106 2.68931 2.69180 2.08436 2.67279 2.06944 2.67401 2.06983 2.67539 2.06926 2.67431 2.06923 2.66456 2.07116 2.65928 2.06935 2.07011 2.66124 2.06645 2.66774 2.06677 2.14834 1.86365 1.86104 1.87229 1.85796 1.83932 2.06455 2.05110 2.16612 2.05078 1.95206 2.27730 2.06716 2.14807 2.06796 2.21703 2.02279 2.04330 2.05093 2.10265 2.12928 2.05092 2.09906 2.13275 2.09656 2.08906 2.09752 2.09634 2.08919 2.09761 2.11645 2.08510 2.08163 2.11062 2.09915 2.07342 2.10511 2.08866 2.08933 2.06992 2.10965 2.10362 2.07607 2.10940 2.09772 2.08101 2.07681 2.12536 -2.75919 0.32783 -0.42559 2.66142 1.54932 -1.64685 2.32621 -0.74035 0.00447 -3.06210 -1.98046 1.23616 3.11161 -0.00325 0.02848 -3.08638 -3.11245 -0.00266 -0.02890 3.08089 -3.08657 0.04192 -0.03657 3.09192 3.13876 0.01040 -0.00142 -3.12978 3.14155 -0.00370 -0.00139 3.13654 -3.14130 0.00256 0.00171 -3.13762 -0.00814 -3.13993 3.10629 -0.02550 0.00897 3.14046 -3.10016 0.03133 -0.01008 -3.13764 3.12166 -0.00590 0.00965 3.13720 -3.12178 0.00577 -0.00005 3.13990 -3.13798 0.00197 -0.00059 -3.14055 3.13877 -0.00119 3.14156 0.00122 0.00160 -3.13873 -3.14125 -0.00091 -0.00127 3.13906 0.00006 -0.00018 -0.00021 0.00020 0.00010 -0.00007 -0.00007 -0.00006 -0.00001 0.00000 -0.00003 -0.00005 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00004 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00006 -0.00002 -0.00007 -0.00002 -0.00002 0.00000 0.00006 0.00004 -0.00001 -0.00008 -0.00001 -0.00004 0.00005 -0.00005 0.00002 0.00004 0.00000 -0.00002 0.00002 -0.00003 0.00004 -0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00004 0.00002 0.00003 -0.00004 0.00001 0.00003 -0.00003 -0.00004 0.00008 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00002 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 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 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 0.00000 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 0.00073 -0.00061 -0.00063 0.00080 0.00040 -0.00015 -0.00012 0.00004 -0.00008 0.00005 -0.00011 0.00002 -0.00009 0.00002 -0.00002 0.00001 -0.00001 -0.00005 -0.00002 -0.00006 -0.00002 0.00004 0.00000 -0.00002 -0.00001 -0.00004 -0.00024 -0.00006 -0.00017 -0.00007 -0.00010 0.00003 0.00031 0.00038 -0.00013 -0.00060 0.00006 -0.00024 0.00020 -0.00014 0.00051 -0.00037 -0.00018 0.00015 0.00003 -0.00050 0.00051 -0.00001 -0.00012 0.00011 0.00002 -0.00011 0.00004 0.00008 0.00001 0.00003 -0.00004 0.00000 0.00000 0.00001 0.00008 0.00003 -0.00011 0.00000 0.00015 -0.00015 0.00003 -0.00002 -0.00001 -0.00033 0.00016 0.00016 -0.00026 -0.00003 0.00029 -0.00025 -0.00023 0.00048 -0.00058 -0.00021 -0.00042 -0.00004 -0.00067 -0.00030 -0.00010 -0.00022 -0.00010 -0.00021 -0.00021 -0.00032 0.00065 0.00022 0.00026 -0.00017 -0.00069 -0.00035 -0.00029 0.00004 -0.00107 -0.00074 -0.00088 -0.00054 -0.00113 -0.00147 -0.00125 -0.00159 -0.00010 -0.00017 0.00001 -0.00005 0.00028 0.00013 0.00016 0.00001 -0.00014 -0.00022 0.00029 0.00022 0.00022 0.00021 -0.00013 -0.00013 0.00009 -0.00008 0.00016 0.00000 -0.00013 0.00004 -0.00012 0.00004 -0.00018 0.00011 -0.00011 0.00017 -0.00016 -0.00027 -0.00001 -0.00012 0.00023 0.00018 -0.00005 -0.00010 -0.00007 -0.00002 0.00004 0.00009 0.00004 -0.00006 -0.00008 0.00053 0.00028 -0.00006 -0.00005 -0.00012 0.00005 0.00004 0.00004 -0.00012 0.00003 0.00002 -0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00005 -0.00003 0.00009 -0.00001 0.00000 0.00003 -0.00003 -0.00005 -0.00001 -0.00013 -0.00002 0.00032 -0.00001 0.00002 -0.00022 -0.00006 -0.00010 0.00015 -0.00015 -0.00013 0.00027 0.00016 -0.00023 0.00007 0.00004 -0.00005 0.00001 -0.00007 0.00013 -0.00006 -0.00008 0.00007 0.00000 -0.00003 0.00004 -0.00001 -0.00003 0.00005 -0.00003 -0.00005 -0.00002 0.00007 -0.00001 -0.00016 0.00018 0.00007 -0.00004 -0.00003 -0.00002 -0.00003 0.00005 -0.00002 0.00008 -0.00005 0.00002 -0.00006 0.00004 -0.00016 -0.00026 -0.00035 -0.00044 -0.00042 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0.00007 -0.00002 0.00007 -0.00005 -0.00003 0.00005 -0.00002 0.00003 0.00001 -0.00003 -0.00002 -0.00001 0.00003 0.00009 -0.00005 -0.00004 -0.00034 0.00013 0.00021 -0.00028 0.00004 0.00024 -0.00023 -0.00028 0.00051 -0.00075 -0.00046 -0.00076 -0.00048 -0.00110 -0.00081 -0.00051 -0.00049 -0.00058 -0.00056 -0.00060 -0.00057 0.00025 0.00023 -0.00003 -0.00005 -0.00025 -0.00032 0.00004 -0.00003 -0.00079 -0.00042 -0.00080 -0.00043 -0.00197 -0.00235 -0.00225 -0.00263 0.00015 -0.00018 0.00042 0.00009 -0.00002 -0.00013 -0.00030 -0.00041 0.00004 0.00009 0.00006 0.00012 -0.00005 -0.00006 0.00002 0.00001 -0.00005 -0.00003 -0.00010 -0.00008 0.00005 0.00003 0.00006 0.00004 -0.00026 -0.00025 0.00007 0.00008 0.00004 -0.00007 0.00014 0.00004 0.00024 -0.00002 0.00022 -0.00003 -0.00013 0.00013 -0.00002 0.00023 3.43728 3.09633 3.10344 3.58901 3.55751 2.65276 2.65250 2.55840 2.06485 2.78114 2.68924 2.69170 2.08430 2.67283 2.06941 2.67403 2.06981 2.67531 2.06923 2.67424 2.06920 2.66464 2.07114 2.65936 2.06933 2.07008 2.66103 2.06636 2.66752 2.06668 2.14811 1.86366 1.86167 1.87266 1.85785 1.83850 2.06456 2.05077 2.16647 2.05049 1.95244 2.27721 2.06714 2.14799 2.06806 2.21657 2.02325 2.04330 2.05074 2.10290 2.12923 2.05073 2.09917 2.13283 2.09654 2.08913 2.09748 2.09631 2.08924 2.09759 2.11648 2.08511 2.08160 2.11060 2.09914 2.07344 2.10520 2.08861 2.08929 2.06957 2.10979 2.10383 2.07578 2.10944 2.09796 2.08078 2.07653 2.12588 -2.75993 0.32737 -0.42636 2.66094 1.54822 -1.64766 2.32570 -0.74084 0.00388 -3.06266 -1.98106 1.23559 3.11186 -0.00302 0.02845 -3.08643 -3.11269 -0.00298 -0.02886 3.08085 -3.08736 0.04150 -0.03738 3.09148 3.13678 0.00805 -0.00368 -3.13241 -3.14148 -0.00388 -0.00097 3.13663 -3.14132 0.00243 0.00140 -3.13803 -0.00810 -3.13984 3.10635 -0.02538 0.00892 3.14040 -3.10014 0.03134 -0.01013 -3.13767 3.12156 -0.00598 0.00971 3.13724 -3.12172 0.00581 -0.00031 3.13966 -3.13791 0.00205 -0.00056 -3.14062 3.13891 -0.00115 -3.14139 0.00121 0.00182 -3.13877 -3.14137 -0.00078 -0.00129 3.13930 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000206 0.000037 0.009379 0.002935 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.161552e-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 R27 R28 R29 R30 1 2 2 2 2 5 5 6 6 7 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 3 4 5 6 9 10 8 19 8 13 14 20 11 21 12 22 15 23 15 24 16 25 17 26 27 18 28 18 29 1.8185 1.6389 1.6426 1.8985 1.8822 1.4039 1.4037 1.3539 1.0927 1.4717 1.4231 1.4244 1.103 1.4144 1.0951 1.415 1.0953 1.4158 1.095 1.4152 1.095 1.41 1.096 1.4072 1.0951 1.0955 1.4083 1.0935 1.4117 1.0937 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A45 A46 A47 A48 3 3 3 4 4 5 2 2 9 2 2 8 8 8 13 6 6 7 5 5 11 5 5 12 9 9 15 10 10 15 7 7 16 7 7 17 11 11 12 13 13 18 14 14 18 1 1 16 2 2 2 2 2 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 5 6 5 6 6 9 10 10 8 19 19 13 14 14 7 20 20 11 21 21 12 22 22 15 23 23 15 24 24 16 25 25 17 26 26 12 27 27 18 28 28 18 29 29 16 17 17 123.0907 106.7792 106.6299 107.2741 106.4532 105.3855 118.2902 117.5196 124.1098 117.5008 111.8446 130.4799 118.4395 123.0752 118.4853 127.0266 115.8971 117.0724 117.5098 120.4732 121.9985 117.5089 120.2671 122.1978 120.1242 119.6943 120.1792 120.1114 119.702 120.184 121.2635 119.4676 119.2686 120.9295 120.2723 118.7981 120.6139 119.6716 119.7097 118.5974 120.8741 120.5284 118.9498 120.8597 120.1904 119.233 118.9926 121.7744 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 3 3 4 4 6 6 3 3 4 4 5 5 2 2 10 10 2 2 9 9 2 2 19 19 13 13 14 14 8 8 14 14 8 8 13 13 5 5 21 21 5 5 22 22 9 9 23 23 10 10 24 24 7 7 25 25 7 7 26 26 13 13 28 28 14 14 29 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 9 10 9 10 9 10 8 19 8 19 8 19 11 21 11 21 12 22 12 22 7 20 7 20 6 20 6 20 16 25 16 25 17 26 17 26 15 23 15 23 15 24 15 24 12 27 12 27 11 27 11 27 18 28 18 28 18 29 18 29 1 17 1 17 1 16 1 -158.0897 18.7833 -24.3848 152.4882 88.7693 -94.3577 133.2822 -42.419 0.2558 -175.4454 -113.4722 70.8266 178.2823 -0.1862 1.632 -176.8365 -178.33 -0.1523 -1.6559 176.5218 -176.8472 2.4021 -2.0955 177.1539 179.8375 0.5959 -0.0815 -179.3231 -180.0022 -0.2122 -0.0794 179.7105 -179.9832 0.1466 0.0979 -179.7724 -0.4663 -179.9048 177.9772 -1.4612 0.5142 179.935 -177.6259 1.7949 -0.5778 -179.7737 178.8579 -0.338 0.553 179.7486 -178.865 0.3306 -0.0027 179.9032 -179.793 0.1129 -0.0339 -179.9405 179.8382 -0.0683 -180.002 0.0701 0.0917 -179.8362 -179.9801 -0.052 -0.073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 267.66659999999985 AuxInfo=1/0/N:15,11,12,9,10,13,14,16,17,8,6,7,18,5,1,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:29ClSO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s2;;s6s7;s5;s5;s9;s10;s7;s7;s11s12;s13;s14;s1s16s17;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.529189 0.000000 9.201617 1.453211 0.000000 8.848049 1.457982 2.515937 0.000000 9.227004 1.738224 2.592977 2.599971 0.000000 6.825059 1.735368 2.586752 2.581395 2.728247 0.000000 4.503072 4.088384 4.923525 4.356489 4.995563 2.480799 0.000000 5.977041 2.688257 3.657480 2.890575 3.755579 1.333315 1.474130 0.000000 9.489930 2.719952 3.845927 2.957238 1.397126 3.512250 5.369060 4.191567 0.000000 9.845749 2.719016 2.940087 3.845050 1.397426 3.539382 5.850593 4.754959 2.422296 0.000000 10.313245 4.021033 4.984310 4.337236 2.420870 4.716004 6.464824 5.425880 1.398530 2.798556 0.000000 10.641874 4.020252 4.322678 4.985864 2.420962 4.736094 6.870390 5.872494 2.798640 1.398305 2.426037 0.000000 3.986924 5.113730 6.129534 5.109707 5.856108 3.647417 1.407132 2.484921 5.927043 6.823963 6.929418 7.711571 0.000000 3.987978 4.738740 5.240269 5.294422 5.668300 3.048302 1.405205 2.507201 6.274686 6.262486 7.313927 7.303241 2.432559 0.000000 10.857178 4.530795 5.173725 5.181693 2.792580 5.220468 7.136711 6.153033 2.420754 2.420655 1.399199 1.399336 7.754686 7.772996 0.000000 2.694435 6.415970 7.346216 6.491177 7.111429 4.845820 2.431588 3.771065 7.191241 7.976859 8.100455 8.806182 1.395535 2.810010 8.858572 0.000000 2.694297 6.122078 6.620310 6.639233 6.961273 4.413045 2.431289 3.786943 7.486510 7.505082 8.439167 8.455467 2.809933 1.396989 8.881247 2.444520 0.000000 1.724144 6.819414 7.532614 7.126563 7.570664 5.129713 2.778931 4.252923 7.863716 8.255397 8.767651 9.120933 2.403696 2.403728 9.353086 1.397971 1.396528 0.000000 6.644125 2.424377 2.890049 3.559610 3.026240 1.091091 2.752663 2.123029 3.958103 3.425721 4.964495 4.550539 4.005884 2.863637 5.208435 5.003102 4.145006 5.035575 0.000000 6.506585 2.868459 3.946307 2.486908 4.031331 2.126254 2.180538 1.104239 4.253095 5.222042 5.557031 6.330363 2.729791 3.379237 6.468255 4.092026 4.552886 4.811768 3.108040 0.000000 9.255782 2.870440 4.184707 2.584669 2.165493 3.569897 5.108493 3.916132 1.095121 3.415239 2.163163 3.893544 5.486280 6.197149 3.412819 6.794677 7.387211 7.621122 4.252397 3.720378 0.000000 9.896503 2.868383 2.558168 4.177004 2.165921 3.617135 5.977520 4.931870 3.415519 1.095695 3.894025 2.163729 7.106044 6.174961 3.413473 8.210998 7.420677 8.327161 3.327349 5.496542 4.320239 0.000000 10.696904 4.879929 5.946844 4.959524 3.407712 5.503199 7.003018 6.031069 2.160028 3.887205 1.088684 3.412741 7.273241 7.960316 2.161538 8.410528 9.020023 9.199154 5.826402 6.045562 2.488555 4.982597 0.000000 11.254646 4.878830 4.941631 5.945262 3.407888 5.533860 7.658783 6.733806 3.887369 2.159855 3.412830 1.088764 8.559014 7.942959 2.161784 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10.368807 2.490580 4.991812 10.242666 0.000000 2.846099 6.800907 7.116988 7.443816 7.639567 5.119935 3.423015 4.671045 8.280470 8.034370 9.200500 8.979097 3.900305 2.166320 9.518695 3.429909 1.090434 2.165890 4.687770 5.493628 8.273129 7.828320 9.840045 9.469640 4.991197 2.493430 10.362940 4.325102 0.000000 0.7536990 0.1299282 0.1233746 -9.94594 -9.94407 -9.94093 -9.93575 -9.93558 -9.93544 -9.93259 -9.93228 -9.93222 -9.93179 -9.93159 -9.93011 -9.93001 -9.20006 -7.91809 -7.02533 -7.01205 -7.01130 -5.93785 -5.93485 -5.93315 -1.07864 -0.95530 -0.84620 -0.81930 -0.80118 -0.76767 -0.73619 -0.71121 -0.70738 -0.69519 -0.64392 -0.59688 -0.58590 -0.57787 -0.55285 -0.53074 -0.50918 -0.48882 -0.47252 -0.45058 -0.44143 -0.43746 -0.43536 -0.41903 -0.41672 -0.40649 -0.40172 -0.39146 -0.37937 -0.37120 -0.36105 -0.34741 -0.34472 -0.33951 -0.32870 -0.32043 -0.28888 -0.28341 -0.27139 -0.26266 -0.25899 -0.25752 -0.25152 -0.24733 -0.24683 -0.22462 -0.09727 -0.07107 -0.06410 -0.06204 -0.02743 0.01058 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6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74381 1.22405 0.97434 1.00999 1.08795 0.92507 1.78662 1.79897 1.80337 0.22812 0.22763 0.22689 0.72393 0.87537 0.93569 0.59842 0.88170 0.94650 0.74088 1.22761 0.97452 1.00636 1.14352 0.44247 1.80051 1.80009 1.80056 0.20791 0.20794 0.20714 0.76427 0.75187 0.76191 0.47824 0.37919 0.25048 1.13253 0.85908 0.95451 1.02830 1.23476 1.21821 0.95866 0.45095 0.46172 0.26602 1.13252 0.85910 0.95286 1.03112 1.24588 1.03139 1.13646 0.47466 0.32483 0.40525 1.17423 0.81388 0.74729 0.52443 0.85820 0.87859 0.93734 0.11141 0.05776 -0.00935 1.17426 0.81393 0.75025 0.59347 0.88235 0.92094 0.88076 0.05705 0.22297 0.22140 1.17433 0.81397 0.75843 0.39492 0.88723 0.82000 0.91383 -0.07008 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0.51645 0.23149 0.51596 0.22403 0.51709 0.24120 0.51312 0.22638 0.51291 0.22664 0.0628 4.6095 -2.9549 5.4757 -115.3461 -128.4243 -114.9665 -18.0500 8.5382 10.2006 4.2328 -8.8453 4.6125 -18.0500 8.5382 10.2006 -178.5172 22.2387 -74.8841 -26.2152 47.0624 -38.1889 -7.5922 16.7074 -17.0425 -0.8445 -9291.8279 -1155.8821 -952.5435 -599.0361 246.4713 -396.4046 140.7457 233.1377 188.0178 -1676.1898 -1542.7481 -345.5036 99.3650 72.9126 -144.8447 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 0 0 0 0 267.66659999999985 AuxInfo=1/0/N:15,11,12,9,10,13,14,16,17,8,6,7,18,5,1,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:29ClSO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s2;;s6s7;s5;s5;s9;s10;s7;s7;s11s12;s13;s14;s1s16s17;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.831354 0.000000 9.654913 1.638862 0.000000 9.001452 1.642647 2.885085 0.000000 9.723015 1.898516 2.843705 2.855651 0.000000 7.039782 1.882192 2.827383 2.827069 3.007178 0.000000 4.641246 4.213336 5.207139 4.424707 5.259987 2.529534 0.000000 6.111996 2.780122 3.918260 2.996118 3.951011 1.353895 1.471672 0.000000 9.897739 2.846338 4.100333 3.125530 1.403889 3.756134 5.565027 4.331539 0.000000 10.492322 2.835063 3.071633 4.084663 1.403735 3.803609 6.178504 4.967186 2.480246 0.000000 10.838753 4.159870 5.220537 4.511825 2.409504 4.986112 6.722822 5.600376 1.414382 2.846082 0.000000 11.379843 4.152817 4.465961 5.217249 2.409912 5.022037 7.234852 6.101549 2.846313 1.415024 2.459213 0.000000 4.099844 5.226806 6.327061 5.033210 6.295654 3.772125 1.423122 2.487146 6.379821 7.354800 7.535560 8.370550 0.000000 4.100035 4.937574 5.676647 5.513691 5.829113 3.066411 1.424437 2.546155 6.289805 6.489480 7.320828 7.491784 2.447024 0.000000 11.533845 4.671453 5.364912 5.386670 2.773466 5.507615 7.466558 6.363157 2.452501 2.452409 1.415753 1.415186 8.444510 7.857524 0.000000 2.791348 6.569756 7.594677 6.442227 7.583196 4.989146 2.469054 3.794995 7.654249 8.574785 8.734204 9.544763 1.410024 2.834635 9.610491 0.000000 2.790808 6.336313 7.054289 6.822817 7.193846 4.470987 2.463716 3.829210 7.574973 7.836090 8.544662 8.775129 2.826804 1.407233 9.091809 2.463710 0.000000 1.818527 7.018666 7.886580 7.197734 7.950679 5.246263 2.822729 4.293539 8.159889 8.763543 9.166752 9.703653 2.423283 2.428255 9.880974 1.408269 1.411707 0.000000 7.084680 2.503426 2.957782 3.778976 3.310247 1.092692 2.969657 2.224363 4.252267 3.717253 5.313484 4.899832 4.358711 2.985053 5.578371 5.398577 4.352726 5.372786 0.000000 6.658542 2.788786 4.097027 2.371851 4.018449 2.086643 2.204529 1.102995 4.178696 5.224798 5.513929 6.337355 2.665055 3.507412 6.453353 4.073829 4.668002 4.870947 3.130434 0.000000 9.508120 2.950244 4.428028 2.673169 2.174737 3.749608 5.203978 3.989584 1.095099 3.460509 2.200278 3.940566 5.810680 6.129718 3.457342 7.106967 7.368012 7.775152 4.477300 3.598899 0.000000 10.567234 2.927490 2.580552 4.384320 2.172576 3.831656 6.300747 5.124405 3.459140 1.095307 3.940302 2.203108 7.563880 6.485108 3.458587 8.756586 7.833151 8.852272 3.547004 5.491879 4.342685 0.000000 11.177810 5.021821 6.199843 5.110009 3.407560 5.767735 7.237116 6.194401 2.175760 3.941008 1.095006 3.450238 7.894247 7.906546 2.182210 9.049344 9.056614 9.559089 6.180036 6.001209 2.537320 5.035056 0.000000 12.092100 5.011274 5.049493 6.185378 3.407939 5.822409 8.063675 6.982035 3.941227 2.176410 3.450348 1.094991 9.264187 8.184860 2.181740 10.397728 9.438398 10.454927 5.541797 7.299712 5.035342 2.541494 4.353221 0.000000 4.959351 5.163622 6.369541 4.628314 6.266738 4.038390 2.181996 2.684738 6.211037 7.456373 7.405878 8.469249 1.096012 3.441754 8.442007 2.168068 3.922810 3.416341 4.830415 2.390808 5.490323 7.741965 7.683700 9.429607 0.000000 4.950459 4.644763 5.180312 5.530927 5.418644 2.795025 2.191075 2.794439 6.058460 5.868974 7.024148 6.862908 3.446006 1.095050 7.376789 3.929597 2.159653 3.416428 2.337528 3.880334 6.088802 5.756160 7.717200 7.455715 4.356384 0.000000 12.347683 5.766844 6.418464 6.441518 3.868923 6.555950 8.430675 7.385964 3.442228 3.442540 2.177121 2.177023 9.383712 8.771636 1.095456 10.505323 9.955107 10.745329 6.581733 7.480127 4.363759 4.366084 2.508511 2.508651 9.388195 8.279487 0.000000 2.923867 7.402596 8.478553 7.084882 8.425346 5.934679 3.462196 4.669699 8.387362 9.489352 9.458981 10.440745 2.183208 3.928115 10.421271 1.093518 3.452082 2.177959 6.425652 4.756138 7.740974 9.717267 9.685540 11.330835 2.507074 5.023031 11.300094 0.000000 2.915440 7.039871 7.616024 7.693161 7.805147 5.159719 3.458425 4.723045 8.264611 8.291526 9.153493 9.177636 3.920408 2.180675 9.570022 3.449359 1.093685 2.177592 4.831332 5.642175 8.165289 8.214980 9.702346 9.742382 5.016400 2.495823 10.389045 4.347720 0.000000 0.7603603 0.1176199 0.1127519 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= 203 203 203 203 203 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9591 NPrTT= 47995 LenC2= 7909 LenP2D= 24838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 7.67D-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= 205 205 205 205 205 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1546.77321277590 -1546.73527241520 0.037940360698 -1547.17971258333 -0.444440168133 -1547.16929684737 0.010415735963 -1547.30329286874 -0.133996021375 -1547.32859351717 -0.025300648423 -1547.33105802914 -0.002464511977 -1547.33138231596 -0.000324286817 -1547.33143359718 -0.000051281219 -1547.33143428490 -0.000000687717 -1547.33140736533 0.000026919569 -1547.33140747626 -0.000000110932 -1547.33140746997 0.000000006286 -1547.33140781486 -0.000000344891 -1547.33140781805 -0.000000003185 -1547.33140781833 -0.000000000286 -1547.33140781837 -0.000000000036 -1547.33140781842 -0.000000000052 -1547.33140781838 0.000000000045 -1547.33140782 19 1.543628218276e+03 -6.481026502976e+03 1.971371875808e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 939524096 MDV= 654436045 LenX= 654436045 LenY= 654388080 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. 2.46936082e-02 1.81352705e+00 -1.16255416e+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 26 27 28 29 17 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.041092387 0.018703507 -0.004587829 0.023942544 0.088522455 -0.045884832 -0.042866564 -0.011075494 0.181832710 0.006866851 -0.148206012 -0.102136758 -0.036433832 0.038087530 -0.025352492 0.036857550 0.033421980 0.006660377 -0.011767803 -0.006352540 0.002783868 0.018534823 -0.012325139 -0.016943875 0.007212733 -0.010739111 -0.011123479 0.003402565 0.001959757 0.017495423 -0.001324230 -0.001138346 -0.006560174 -0.003949022 0.004618296 0.003591516 -0.000847829 -0.005649582 -0.004840673 -0.002646809 0.004696421 0.007397902 -0.007056425 0.007884959 -0.004536321 0.000678037 -0.001815607 -0.007493041 -0.001042227 0.002744617 0.007935083 -0.019227011 -0.008786928 0.001332860 -0.003278628 0.002072279 0.001987533 -0.006697564 0.003260069 0.000207680 0.000991937 -0.001205180 0.000944097 0.000832469 -0.001555398 0.000362840 -0.000469443 -0.000613734 -0.004043942 -0.001671557 0.002534084 0.002637782 -0.001630326 -0.001757555 -0.002123283 -0.000699029 -0.000825123 0.002366359 -0.002217523 0.002183959 -0.001486431 0.001651250 0.000316436 -0.001809821 0.001762675 0.001039401 0.001386919 0.181832710 0.031924483 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1547.41122471989 -1547.41135439496 -0.000129675070 -1547.41135177209 0.000002622866 -1547.41135508650 -0.000003314412 -1547.41151612733 -0.000161040823 -1547.41151426817 0.000001859160 -1547.41151644844 -0.000002180274 -1547.41151639696 0.000000051480 -1547.41151648228 -0.000000085318 -1547.41151648382 -0.000000001546 -1547.41151648424 -0.000000000417 -1547.41151648429 -0.000000000053 -1547.41151648427 0.000000000020 -1547.41151648 13 1.541614552981e+03 -6.373042713816e+03 1.918938033275e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 939524096 MDV= 654436045 LenX= 654436045 LenY= 654388080 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.718918 -88.291193 -18.758745 -18.757047 -9.988658 -9.962722 -9.955576 -9.951095 -9.950445 -9.941601 -9.940998 -9.940600 -9.940568 -9.940221 -9.939781 -9.936368 -9.936185 -9.935541 -9.197922 -7.883351 -7.023689 -7.010056 -7.009488 -5.903139 -5.901280 -5.900473 -0.962009 -0.870958 -0.830828 -0.810029 -0.790424 -0.751488 -0.720117 -0.712174 -0.706767 -0.690765 -0.641214 -0.591309 -0.579673 -0.577298 -0.554771 -0.531482 -0.499589 -0.490145 -0.464268 -0.446218 -0.439448 -0.434818 -0.428702 -0.416887 -0.413820 -0.408193 -0.405366 -0.387645 -0.375448 -0.373734 -0.356768 -0.347953 -0.346049 -0.335867 -0.333482 -0.327378 -0.283772 -0.283583 -0.261331 -0.260300 -0.256240 -0.246769 -0.236377 -0.235710 -0.233183 -0.224286 -0.109473 -0.078182 -0.069568 -0.066941 -0.065136 -0.028691 -0.026035 -0.003066 0.001551 0.015392 0.071791 0.076855 0.079515 0.086535 0.097723 0.112449 0.119329 0.122921 0.128042 0.132069 0.141286 0.149834 0.157606 0.166405 0.186196 0.194320 0.203774 0.211929 0.231801 0.237194 0.238716 0.248698 0.255609 0.261762 0.275390 0.278289 0.293892 0.297228 0.304986 0.311117 0.318408 0.322856 0.329215 0.332801 0.335656 0.341450 0.351388 0.355567 0.362005 0.368371 0.373932 0.380038 0.382632 0.387820 0.393437 0.396603 0.397786 0.400530 0.409032 0.416638 0.432998 0.442358 0.452318 0.459149 0.469931 0.476630 0.494388 0.514411 0.530358 0.543093 0.568637 0.571232 0.578353 0.593739 0.595707 0.604775 0.610916 0.633424 0.636257 0.663425 0.673665 0.678003 0.690936 0.693383 0.714365 0.730383 0.749901 0.764449 0.772332 0.783352 0.801241 0.830115 0.842877 0.864142 0.887973 0.899156 0.918662 0.926959 0.938949 0.948592 0.971111 0.997388 1.005408 1.020172 1.024706 1.081395 1.101213 1.109510 1.137841 1.154135 1.178857 1.224990 1.274553 1.282232 1.296139 1.364069 1.408452 1.425035 1.449871 1.545347 5.064850 5.100426 5.174763 5.859216 5.890958 5.893811 7.431284 8.791538 22.230099 22.263419 22.445131 22.501013 22.525369 22.537026 22.539938 22.601156 22.615595 22.641098 22.674067 22.708158 22.744442 22.747101 41.427506 41.448177 191.683454 217.693009 137.016879 121.098013 29.119404 29.119380 15.956619 15.953589 15.953048 15.955257 15.954113 15.954516 15.954585 15.954883 15.954622 15.954755 15.954938 15.956216 15.955983 15.956292 21.398100 18.405862 20.479053 20.497456 20.497745 17.468185 17.474132 17.475551 2.570373 2.830878 1.825171 1.541042 2.132006 1.963496 1.858216 1.617118 1.627795 1.977036 2.293231 1.525296 1.616003 1.491028 1.684325 1.514713 1.215573 1.253344 1.533377 1.576605 1.576904 1.457868 1.769242 1.438774 1.557849 1.243518 1.192671 2.315355 1.043866 1.613558 1.174313 1.607868 1.508039 1.396427 1.385357 1.421076 1.656134 2.384453 1.232177 1.143951 1.164808 2.169322 2.037770 2.095786 2.240292 1.914098 1.555318 1.905891 1.400813 1.450967 2.784038 2.656400 1.861020 2.601153 2.573879 2.675267 1.480232 1.513692 1.627767 1.275126 1.361091 1.173584 1.395621 1.229003 1.302797 1.286374 1.436173 1.382312 1.373645 1.285743 1.076075 1.021838 1.229258 1.287736 1.215623 1.330804 1.408191 1.260938 1.295575 1.327441 1.344821 1.370571 1.343507 1.423012 1.627927 1.869115 1.415381 1.567628 1.709118 1.841744 1.662048 1.554545 1.651140 1.439752 1.960099 1.712350 1.808941 1.794677 2.045669 1.804683 2.001992 1.729738 1.897002 1.988582 2.064811 1.902988 2.116343 1.777662 1.897891 1.618999 1.669575 2.301953 2.303571 2.498278 2.161834 2.385612 2.405787 2.379889 2.519889 3.067539 2.891694 2.958235 2.380497 2.343818 1.993183 2.297885 3.212407 2.487716 2.837550 2.489566 2.479548 2.637149 2.561217 2.748943 2.894423 2.604489 2.706514 2.684531 2.752856 2.773842 2.687752 2.869613 2.955217 2.879543 3.028017 3.081019 2.998784 3.194525 3.093520 3.180198 3.046034 3.325534 2.997094 3.014124 2.614249 2.640108 2.844154 2.696766 2.775941 2.915916 2.718831 3.281740 4.431552 2.999689 2.957462 4.508806 13.879094 13.827766 13.864576 16.518612 16.514667 16.580542 29.786202 34.859704 57.409006 57.406610 57.402040 57.407783 57.405911 57.401827 57.407261 57.399039 57.396455 57.394130 57.397402 57.399317 57.382479 57.380498 105.857126 105.853418 495.449533 561.919870 1.541614552981D+03 PT2098.700S 2018-03-29T23:41:02.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl S O O C C C C C C C C C C C C C C H H H H H H H H H H H 0.001582 1.054545 -0.564749 -0.594061 -0.093769 -0.517379 0.437834 -0.175985 -0.245473 -0.260645 -0.202314 -0.207459 -0.374845 -0.369830 -0.221085 -0.208351 -0.213562 -0.145500 0.294773 0.282858 0.275980 0.284354 0.243857 0.244480 0.252056 0.260010 0.241719 0.260503 0.260457 0.00000 -9.96272 -9.95558 -9.95109 -9.95045 -9.94160 -9.94100 -9.94060 -9.94057 -9.94022 -9.93978 -9.93637 -9.93618 -9.93554 -9.19792 -7.88335 -7.02369 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0.02562 0.04590 0.03344 -0.02564 -0.06398 -0.13240 -0.00836 0.00408 -0.00046 -0.00281 -0.01059 0.03388 0.08245 -0.00237 -0.00198 -0.00626 -0.04966 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74384 1.22401 0.97467 1.01029 1.08972 0.92810 1.78414 1.80050 1.80282 0.22872 0.22765 0.22746 0.68683 0.89281 0.92253 0.60391 0.92368 0.96656 0.74101 1.22740 0.97757 1.00529 1.12534 0.64534 1.79801 1.79718 1.79668 0.20926 0.20920 0.20794 0.71152 0.70054 0.70841 0.50579 0.46747 0.29413 1.13287 0.85891 0.97865 1.01943 1.22523 1.20404 0.82826 0.49268 0.49664 0.29891 1.13286 0.85893 0.97723 1.02002 1.24015 1.02961 0.99114 0.50957 0.40206 0.39261 1.17448 0.81391 0.75057 0.56901 0.81783 0.81507 0.92937 0.10765 0.10454 -0.04185 1.17445 0.81395 0.74297 0.68898 0.81803 0.85331 0.90585 0.07317 0.21585 0.21535 1.17436 0.81397 0.75821 0.41461 0.88901 0.85540 0.86013 -0.09530 -0.07831 -0.08984 1.17443 0.81395 0.76233 0.51749 0.89260 0.85217 0.85430 -0.03478 0.18560 0.14480 1.17440 0.81408 0.75646 0.53818 0.84705 0.84630 0.91707 0.15477 0.15219 0.04733 1.17440 0.81408 0.75634 0.54443 0.82653 0.82299 0.96156 0.08119 0.08694 0.19851 1.17443 0.81416 0.75845 0.52165 0.83051 0.82394 0.94522 0.09035 0.10077 0.14307 1.17443 0.81416 0.75818 0.52294 0.84091 0.83279 0.92589 0.15319 0.16268 0.02101 1.17441 0.81402 0.75628 0.55673 0.90240 0.85283 0.84812 0.09158 0.20556 0.17006 1.17439 0.81401 0.75392 0.56245 0.91043 0.84254 0.85583 0.11430 0.14580 0.18101 1.17444 0.81417 0.75962 0.52842 0.84555 0.83651 0.91351 0.17887 0.18053 -0.01468 1.17438 0.81408 0.75307 0.53233 0.91778 0.84064 0.86033 0.07861 0.08786 0.15748 1.17438 0.81407 0.75411 0.52360 0.89902 0.86546 0.85238 -0.00075 0.19479 0.13037 1.17452 0.81398 0.75419 0.63938 0.76548 0.86897 0.89218 -0.01538 0.10724 0.10791 0.50430 0.21541 0.50149 0.21383 0.50715 0.21115 0.50603 0.20142 0.51394 0.24453 0.51395 0.24402 0.51343 0.23979 0.51551 0.25022 0.51441 0.24765 0.51068 0.22753 0.51075 0.22952 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 26 27 28 29 Cl S O O C C C C C C C C C C C C C C H H H H H H H H H H H -0.038227 0.871901 -0.535632 -0.554164 -0.040564 -0.501921 0.497760 -0.162902 -0.247826 -0.266977 -0.202545 -0.206176 -0.371981 -0.354676 -0.216943 -0.216555 -0.207431 -0.108458 0.280293 0.284684 0.281704 0.292551 0.241529 0.242038 0.246787 0.234273 0.237938 0.261788 0.259731 0.00000 -7.39238674e-02 2.05732520e+00 -8.74585544e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1879 5.2292 -2.2230 5.6852 -114.5631 -128.9477 -116.8895 -20.3425 5.3272 11.1524 5.5703 -8.8143 3.2439 -20.3425 5.3272 11.1524 -226.1937 38.4290 -57.5103 -15.0026 50.2712 -33.6680 -27.7354 23.8530 -14.5272 10.7289 -10349.5582 -1219.4097 -856.7220 -647.9535 183.1801 -295.6033 106.9431 246.7385 146.1306 -1828.0218 -1730.4967 -342.2824 124.4404 87.7711 -146.5014 0 -1547.4115165 6.473E-9 7.818E-5 4.1413861,-6.5531794,2.4117933,-15.1241806,3.9606599,8.2915724 C01 [X(C14H11Cl1O2S1)] -0.0739239 2.0573252 -0.8745855 @ 0.000055589 0.000028446 -0.000001582 0.000032399 -0.000377377 0.000101477 0.000028551 0.000007045 -0.000187239 -0.000011993 0.000138110 0.000144269 -0.000226967 0.000241835 -0.000130502 0.000165822 0.000104652 -0.000020055 0.000053601 0.000024132 0.000006162 -0.000093547 -0.000045513 0.000036741 0.000057017 -0.000042474 0.000068741 0.000062692 -0.000065695 0.000007298 -0.000021145 0.000032129 0.000010500 -0.000011203 0.000007888 -0.000023477 -0.000040530 0.000022481 0.000008883 -0.000038147 -0.000029059 -0.000027174 0.000027657 -0.000027658 0.000017305 0.000105331 0.000032466 -0.000020355 0.000107849 0.000033236 -0.000005396 -0.000228904 -0.000081193 0.000029489 -0.000010114 -0.000013043 -0.000011142 0.000019761 0.000007768 -0.000019915 -0.000010710 0.000016535 -0.000009629 -0.000007386 -0.000004799 -0.000005569 -0.000004948 0.000009726 0.000015919 0.000002838 -0.000010387 -0.000005829 0.000004926 0.000014723 0.000003082 -0.000000041 -0.000011552 -0.000005183 0.000008740 -0.000005225 0.000011069 -0.000014943 0.000009623 0.000013710 -0.000012198 -0.000016821 -0.000001597 267.66659999999985 AuxInfo=1/0/N:15,11,12,9,10,13,14,16,17,8,6,7,18,5,1,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:29ClSO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s2;;s6s7;s5;s5;s9;s10;s7;s7;s11s12;s13;s14;s1s16s17;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000284363 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H11ClO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 267.66659999999985 0 1 AuxInfo=1/0/N:15,11,12,9,10,13,14,16,17,8,6,7,18,5,1,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:29ClSO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s2;;s6s7;s5;s5;s9;s10;s7;s7;s11s12;s13;s14;s1s16s17;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-930.inp" -scrdir="/scratch/" chk=000284363-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000284363 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 35 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000316 0.000080 0.061519 0.023445 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.968326e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1365.0785998088 218 500 218 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 29 29 29 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 0 0 0 0 267.66659999999985 AuxInfo=1/0/N:15,11,12,9,10,13,14,16,17,8,6,7,18,5,1,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:29ClSO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s2;;s6s7;s5;s5;s9;s10;s7;s7;s11s12;s13;s14;s1s16s17;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.831355 0.000000 9.654914 1.638862 0.000000 9.001452 1.642648 2.885086 0.000000 9.723015 1.898516 2.843706 2.855651 0.000000 7.039781 1.882192 2.827384 2.827069 3.007179 0.000000 4.641246 4.213336 5.207140 4.424707 5.259987 2.529534 0.000000 6.111997 2.780121 3.918260 2.996117 3.951011 1.353894 1.471673 0.000000 9.897739 2.846338 4.100333 3.125531 1.403888 3.756135 5.565027 4.331539 0.000000 10.492322 2.835063 3.071633 4.084663 1.403735 3.803609 6.178504 4.967186 2.480246 0.000000 10.838753 4.159869 5.220536 4.511826 2.409504 4.986112 6.722822 5.600376 1.414381 2.846081 0.000000 11.379843 4.152816 4.465961 5.217249 2.409912 5.022037 7.234852 6.101549 2.846312 1.415024 2.459213 0.000000 4.099844 5.226805 6.327061 5.033209 6.295653 3.772124 1.423121 2.487146 6.379821 7.354799 7.535559 8.370549 0.000000 4.100035 4.937574 5.676647 5.513691 5.829114 3.066411 1.424437 2.546156 6.289806 6.489480 7.320828 7.491784 2.447023 0.000000 11.533845 4.671453 5.364912 5.386670 2.773466 5.507615 7.466558 6.363156 2.452501 2.452409 1.415753 1.415187 8.444509 7.857524 0.000000 2.791349 6.569756 7.594677 6.442227 7.583195 4.989145 2.469053 3.794996 7.654249 8.574785 8.734204 9.544762 1.410024 2.834635 9.610490 0.000000 2.790807 6.336313 7.054290 6.822818 7.193846 4.470987 2.463716 3.829211 7.574973 7.836090 8.544662 8.775128 2.826804 1.407233 9.091809 2.463710 0.000000 1.818527 7.018667 7.886581 7.197735 7.950679 5.246263 2.822729 4.293540 8.159889 8.763543 9.166752 9.703653 2.423283 2.428254 9.880974 1.408269 1.411706 0.000000 7.084680 2.503426 2.957782 3.778976 3.310247 1.092692 2.969658 2.224363 4.252267 3.717252 5.313484 4.899831 4.358711 2.985054 5.578371 5.398577 4.352726 5.372786 0.000000 6.658542 2.788787 4.097028 2.371851 4.018449 2.086643 2.204528 1.102995 4.178696 5.224799 5.513929 6.337355 2.665054 3.507412 6.453353 4.073828 4.668002 4.870947 3.130434 0.000000 9.508121 2.950244 4.428028 2.673170 2.174737 3.749609 5.203979 3.989584 1.095099 3.460509 2.200277 3.940566 5.810680 6.129719 3.457342 7.106967 7.368012 7.775152 4.477300 3.598899 0.000000 10.567234 2.927491 2.580553 4.384321 2.172576 3.831656 6.300747 5.124405 3.459140 1.095307 3.940302 2.203107 7.563880 6.485109 3.458587 8.756586 7.833152 8.852273 3.547004 5.491880 4.342685 0.000000 11.177811 5.021822 6.199844 5.110010 3.407560 5.767736 7.237116 6.194401 2.175761 3.941008 1.095007 3.450238 7.894247 7.906546 2.182210 9.049344 9.056614 9.559090 6.180036 6.001209 2.537320 5.035057 0.000000 12.092100 5.011274 5.049493 6.185378 3.407939 5.822409 8.063675 6.982035 3.941227 2.176410 3.450348 1.094992 9.264186 8.184860 2.181740 10.397728 9.438398 10.454928 5.541796 7.299712 5.035342 2.541493 4.353222 0.000000 4.959351 5.163622 6.369542 4.628314 6.266738 4.038390 2.181996 2.684738 6.211037 7.456373 7.405878 8.469249 1.096013 3.441754 8.442007 2.168068 3.922810 3.416341 4.830415 2.390808 5.490324 7.741966 7.683700 9.429608 0.000000 4.950459 4.644763 5.180312 5.530927 5.418644 2.795024 2.191075 2.794439 6.058460 5.868973 7.024147 6.862907 3.446006 1.095051 7.376789 3.929597 2.159654 3.416428 2.337527 3.880333 6.088802 5.756160 7.717200 7.455715 4.356384 0.000000 12.347683 5.766844 6.418464 6.441518 3.868923 6.555951 8.430675 7.385964 3.442227 3.442540 2.177121 2.177023 9.383712 8.771637 1.095457 10.505323 9.955108 10.745330 6.581733 7.480128 4.363759 4.366084 2.508511 2.508651 9.388195 8.279487 0.000000 2.923868 7.402595 8.478553 7.084882 8.425346 5.934678 3.462196 4.669699 8.387361 9.489352 9.458981 10.440745 2.183208 3.928115 10.421271 1.093519 3.452082 2.177960 6.425652 4.756137 7.740974 9.717268 9.685540 11.330835 2.507074 5.023031 11.300094 0.000000 2.915439 7.039871 7.616024 7.693161 7.805148 5.159719 3.458425 4.723045 8.264611 8.291526 9.153493 9.177636 3.920408 2.180675 9.570022 3.449359 1.093685 2.177591 4.831332 5.642174 8.165290 8.214980 9.702346 9.742382 5.016400 2.495824 10.389046 4.347720 0.000000 C14H11ClO2S 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 0 0 0 0 267.66659999999985 AuxInfo=1/0/N:15,11,12,9,10,13,14,16,17,8,6,7,18,5,1,3,4,2/E:(2,3)(4,5)(6,7)(8,9)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:29ClSO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s2;;s6s7;s5;s5;s9;s10;s7;s7;s11s12;s13;s14;s1s16s17;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7603603 0.1176199 0.1127519 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= 9591 NPrTT= 47995 LenC2= 7909 LenP2D= 24838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 7.67D-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= 202 203 204 205 205 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1546.81769252754 -1546.30108002742 0.516612500123 -1547.05534407850 -0.754264051074 -1546.71763780147 0.337706277024 -1547.39508419301 -0.677446391540 -1547.39218661961 0.002897573400 -1547.37568892338 0.016497696227 -1547.40997253562 -0.034283612234 -1547.41131928165 -0.001346746037 -1547.41136113988 -0.000041858230 -1547.41136617499 -0.000005035104 -1547.41152199380 -0.000155818812 -1547.41152187116 0.000000122639 -1547.41152207722 -0.000000206062 -1547.41152225595 -0.000000178725 -1547.41152236285 -0.000000106899 -1547.41152237032 -0.000000007477 -1547.41152237086 -0.000000000536 -1547.41152237093 -0.000000000071 -1547.41152237093 -0.000000000004 -1547.41152237 20 1.541614413749e+03 -6.373042263576e+03 1.918937727647e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340028. IVT= 164152 IEndB= 164152 NGot= 939524096 MDV= 654435689 LenX= 654435689 LenY= 654387724 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290184739. 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.17D-14 1.11D-09 XBig12= 7.22D+02 1.76D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.17D-14 1.11D-09 XBig12= 1.81D+02 2.45D+00. 87 vectors produced by pass 2 Test12= 1.17D-14 1.11D-09 XBig12= 8.69D-01 1.71D-01. 87 vectors produced by pass 3 Test12= 1.17D-14 1.11D-09 XBig12= 1.14D-03 3.90D-03. 78 vectors produced by pass 4 Test12= 1.17D-14 1.11D-09 XBig12= 2.19D-07 3.75D-05. 13 vectors produced by pass 5 Test12= 1.17D-14 1.11D-09 XBig12= 3.26D-11 5.37D-07. 3 vectors produced by pass 6 Test12= 1.17D-14 1.11D-09 XBig12= 8.38D-15 7.38D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 442 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.454 4.974 136.393 18.801 4.887 167.390 517.711 -7.898 260.403 76.447 11.570 421.766 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1732.800S 2018-03-29T23:48:29.000+02:00 -100.71892 -88.29120 -18.75876 -18.75704 -9.98866 -9.96273 -9.95557 -9.95110 -9.95044 -9.94160 -9.94100 -9.94060 -9.94057 -9.94022 -9.93979 -9.93638 -9.93619 -9.93555 -9.19792 -7.88335 -7.02369 -7.01006 -7.00949 -5.90314 -5.90128 -5.90048 -0.96201 -0.87096 -0.83083 -0.81004 -0.79042 -0.75149 -0.72012 -0.71218 -0.70677 -0.69077 -0.64121 -0.59131 -0.57967 -0.57730 -0.55477 -0.53148 -0.49959 -0.49014 -0.46427 -0.44622 -0.43945 -0.43482 -0.42870 -0.41689 -0.41382 -0.40820 -0.40537 -0.38765 -0.37545 -0.37374 -0.35678 -0.34796 -0.34605 -0.33587 -0.33349 -0.32738 -0.28377 -0.28358 -0.26133 -0.26030 -0.25624 -0.24678 -0.23638 -0.23572 -0.23319 -0.22429 -0.10947 -0.07819 -0.06957 -0.06694 -0.06514 -0.02869 -0.02604 -0.00306 0.00155 0.01539 0.07179 0.07686 0.07951 0.08653 0.09772 0.11244 0.11932 0.12292 0.12805 0.13207 0.14129 0.14983 0.15760 0.16641 0.18622 0.19433 0.20378 0.21193 0.23178 0.23717 0.23871 0.24868 0.25562 0.26172 0.27537 0.27827 0.29387 0.29723 0.30498 0.31110 0.31841 0.32286 0.32920 0.33279 0.33564 0.34141 0.35139 0.35555 0.36202 0.36836 0.37392 0.38002 0.38262 0.38783 0.39343 0.39660 0.39778 0.40051 0.40902 0.41662 0.43301 0.44238 0.45232 0.45914 0.46994 0.47664 0.49437 0.51440 0.53036 0.54307 0.56862 0.57123 0.57834 0.59373 0.59571 0.60478 0.61096 0.63343 0.63622 0.66342 0.67363 0.67803 0.69094 0.69338 0.71435 0.73038 0.74989 0.76444 0.77234 0.78336 0.80124 0.83011 0.84286 0.86415 0.88797 0.89917 0.91866 0.92693 0.93893 0.94860 0.97112 0.99740 1.00537 1.02019 1.02471 1.08138 1.10123 1.10952 1.13784 1.15416 1.17886 1.22498 1.27457 1.28223 1.29615 1.36407 1.40845 1.42503 1.44987 1.54534 5.06486 5.10042 5.17476 5.85922 5.89099 5.89382 7.43129 8.79153 22.23010 22.26341 22.44513 22.50101 22.52536 22.53703 22.53994 22.60115 22.61559 22.64109 22.67407 22.70816 22.74444 22.74710 41.42750 41.44817 191.68345 217.69301 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 26 27 28 29 Cl S O O C C C C C C C C C C C C C C H H H H H H H H H H H -0.038256 0.871912 -0.535641 -0.554143 -0.040582 -0.501822 0.497705 -0.163045 -0.248029 -0.266796 -0.202523 -0.206091 -0.372059 -0.354543 -0.217036 -0.216496 -0.207535 -0.108408 0.280266 0.284748 0.281725 0.292523 0.241518 0.242000 0.246827 0.234262 0.237990 0.261769 0.259758 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 S O O C C C C C C C C C C C C C C -0.038256 0.871912 -0.535641 -0.554143 -0.040582 -0.221556 0.497705 0.121702 0.033696 0.025727 0.038995 0.035909 -0.125232 -0.120280 0.020954 0.045273 0.052223 -0.108408 0.00000 8.47729833e-02 -2.23511290e+00 -1.43517424e-03 3.17454167e+02 4.97361382e+00 1.36393252e+02 1.88012116e+01 4.88702949e+00 1.67389574e+02 -4.2249 -2.5727 -0.0012 -0.0010 0.0002 10.5079 23.2074 27.0786 34.1554 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 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|A|A|A|A|A|A|A|A|A|A|A|A 22.9416 26.9392 34.1445 59.9786 68.4326 125.5841 147.3825 163.6083 175.3343 199.1344 226.9318 243.8039 276.2099 332.3830 348.5251 353.1893 401.9305 404.4776 411.7610 434.3703 458.3687 500.4414 510.7076 603.0969 625.5099 627.6310 659.1730 692.1376 700.5232 712.0991 761.2708 780.7352 796.2336 826.4418 828.1910 843.3719 852.6792 919.6951 934.6395 955.1482 968.1980 978.8380 983.5474 999.8510 1002.0425 1005.6537 1008.6247 1048.9861 1074.6675 1076.1107 1104.8376 1155.9360 1173.3301 1176.2795 1191.4619 1231.3807 1286.1950 1301.1210 1310.6045 1374.4239 1384.1703 1403.6140 1435.8508 1453.0477 1479.0285 1573.5222 1578.2329 1599.3306 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