Gaussian 09 GINC-KIMIK2019 CBGUSER 000295125 EM64L-G09RevD.01 16-Apr-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 304.51489999999984 0 1 AuxInfo=1/0/N:16,12,18,10,15,17,9,7,19,6,8,11,14,13,3,1,2,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:29ClClClO1NC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s5;;;s6;s6;s1s7s9;s7s10;s4s5s8;s2s8;s8;s7;s14;s15;s3s17s18;s9;s10;s5;s12;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10140.inp" -scrdir="/scratch/" chk=000295125.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 000295125 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 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 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 3 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 12 14 15 15 16 16 16 17 17 18 18 11 14 19 13 6 13 22 9 10 11 12 16 13 14 15 11 20 12 21 23 17 18 24 25 26 27 19 28 19 29 1.728 1.7194 1.7195 1.2136 1.4321 1.4067 1.0244 1.4107 1.4061 1.4041 1.4037 1.4893 1.5024 1.3998 1.4038 1.3917 1.0885 1.3944 1.0966 1.0911 1.3965 1.3964 1.0943 1.1015 1.1016 1.0972 1.3975 1.0921 1.3989 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 13 5 5 9 11 11 12 13 13 14 6 6 11 6 6 12 1 1 7 7 7 10 4 4 5 2 2 8 8 8 18 7 7 7 25 25 26 14 14 19 15 15 19 3 3 17 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 16 16 16 17 17 17 18 18 18 19 19 19 13 22 22 9 10 10 12 16 16 14 15 15 11 20 20 12 21 21 7 9 9 10 23 23 5 8 8 8 17 17 18 24 24 25 26 27 26 27 27 19 28 28 19 29 29 17 18 18 125.7296 115.6099 118.572 117.1313 122.7366 120.1311 117.5186 120.6093 121.872 122.4585 118.333 119.1349 118.3892 121.4711 120.1397 119.8188 120.3418 119.8392 118.8972 118.3003 122.8024 121.3397 119.521 119.1393 123.5999 122.8722 113.4785 119.5147 118.7605 121.7247 120.3477 119.5316 120.1188 111.2213 111.2019 112.8702 106.6969 107.2774 107.2608 117.7267 121.0844 121.1882 118.962 120.5326 120.5037 118.8157 119.0868 122.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 22 22 6 6 22 22 5 5 10 10 5 5 9 9 12 12 16 16 11 11 16 16 11 11 11 12 12 12 14 14 15 15 13 13 15 15 13 13 14 14 6 6 20 20 6 6 21 21 2 2 8 8 8 8 24 24 14 14 28 28 15 15 29 29 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 6 6 6 6 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 9 10 9 10 4 8 4 8 11 20 11 20 12 21 12 21 1 9 1 9 10 23 10 23 25 26 27 25 26 27 4 5 4 5 2 17 2 17 18 24 18 24 1 7 1 7 7 23 7 23 19 28 19 28 19 29 19 29 3 18 3 18 3 17 3 17 -178.545 1.8193 -2.0342 178.3301 -3.0137 179.4811 -179.4308 3.064 -179.5421 0.5041 0.1036 -179.8503 179.5623 -0.565 -0.0628 179.8099 179.9718 -0.0099 0.0079 -179.9737 0.0534 -179.9186 -179.9832 0.0448 -59.347 59.4176 -179.9824 120.6908 -120.5447 0.0554 119.7167 -62.7574 -57.1361 120.3898 2.4557 -177.4755 179.2842 -0.647 177.9439 -1.5655 0.9841 -178.5254 179.9505 -0.0678 -0.0951 179.8867 -0.0176 179.9545 -179.8909 0.0813 -179.93 -0.2421 0.0017 179.6896 -0.6737 179.7996 178.8329 -0.6938 -179.7544 0.3221 0.5581 -179.3654 -179.912 0.0114 -0.3851 179.5382 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 174 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= 10731 NPrTT= 53076 LenC2= 8688 LenP2D= 27169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.45D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00810 0.01237 0.01363 0.01532 0.01559 0.01618 0.01798 0.01921 0.01986 0.02000 0.02060 0.02065 0.02087 0.02089 0.02101 0.02114 0.02116 0.02121 0.02126 0.02132 0.02168 0.02243 0.04483 0.07269 0.07304 0.15214 0.15622 0.15760 0.15902 0.15996 0.16000 0.16001 0.16015 0.16026 0.16053 0.17320 0.19793 0.22309 0.22467 0.23259 0.23724 0.24215 0.24305 0.24943 0.24976 0.24995 0.25110 0.26869 0.27623 0.29829 0.32585 0.33142 0.33376 0.33504 0.33578 0.33958 0.34339 0.34451 0.34546 0.34635 0.34679 0.34945 0.37620 0.40263 0.41125 0.41502 0.42461 0.42873 0.43831 0.44166 0.44724 0.45042 0.45279 0.45702 0.46192 0.46519 0.50585 0.56898 0.90288 0.92310 RFO step: Lambda=-5.42163201D-08. 1 2 0.00126600 0.00000079 0.00000068 0.00000020 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 3.46094 3.49314 3.42751 2.40438 2.69071 2.61759 1.93745 2.68668 2.68337 2.67609 2.68173 2.85996 2.88495 2.68467 2.69604 2.65010 2.06978 2.66415 2.06009 2.07122 2.66377 2.65351 2.06899 2.08906 2.08943 2.08363 2.65739 2.06426 2.66108 2.06523 2.22895 2.01202 2.04222 2.03319 2.16896 2.08103 2.01683 2.14110 2.12525 2.28920 1.97773 2.01625 2.08331 2.10838 2.09149 2.08124 2.08564 2.11631 2.08052 2.04836 2.15431 2.14964 2.06211 2.07143 2.14403 2.07753 2.06163 2.16018 1.97468 2.14832 2.15096 2.02065 2.11157 1.94308 1.94299 1.93359 1.86033 1.89104 1.89013 2.06713 2.10438 2.11168 2.06557 2.10921 2.10840 2.07343 2.09163 2.11813 -3.14063 0.00169 0.00213 -3.13874 0.00173 -3.13969 -3.14105 0.00071 -3.14072 0.00090 0.00019 -3.14138 3.14098 -0.00020 0.00013 -3.14105 -3.14138 0.00040 0.00079 -3.14062 -0.00006 3.14134 3.14096 -0.00082 -1.02567 1.04745 -3.13131 2.11653 -2.09353 0.01089 -3.13821 0.00322 0.00283 -3.13893 -0.00015 3.14089 -3.14118 -0.00014 -3.14125 0.00011 -0.00012 3.14125 3.14130 -0.00047 -0.00032 3.14110 -0.00020 3.14159 3.14098 -0.00042 3.14134 -0.00007 0.00025 -3.14116 0.00025 -3.14130 -3.14110 0.00053 -3.14144 -0.00011 -0.00003 3.14130 3.14119 -0.00013 -0.00044 3.14142 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00005 -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 0.00002 0.00000 0.00002 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-0.00002 0.00001 0.00000 -0.00004 -0.00005 -0.00001 -0.00004 -0.00019 -0.00021 0.00003 0.00007 0.00004 0.00009 0.00000 -0.00005 0.00002 -0.00003 0.00003 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00036 -0.00027 -0.00018 -0.00009 0.00009 0.00003 -0.00009 -0.00015 0.00001 0.00000 -0.00007 -0.00009 -0.00001 0.00004 0.00008 0.00013 0.00004 0.00005 -0.00002 -0.00002 -0.00003 -0.00004 0.00003 0.00002 -0.00077 -0.00076 -0.00073 -0.00084 -0.00083 -0.00080 0.00076 0.00082 0.00086 0.00092 -0.00011 0.00009 -0.00022 -0.00001 -0.00002 -0.00010 0.00006 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00003 -0.00002 -0.00008 -0.00007 0.00016 0.00013 -0.00003 -0.00005 -0.00008 -0.00002 0.00000 0.00007 0.00001 0.00001 0.00004 0.00004 0.00005 0.00005 -0.00002 -0.00002 0.00007 -0.00012 -0.00001 -0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00009 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00006 0.00000 -0.00005 0.00004 -0.00005 0.00001 -0.00002 0.00002 0.00000 -0.00015 0.00007 0.00008 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00009 0.00004 -0.00013 -0.00012 0.00016 -0.00004 -0.00006 0.00006 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00037 -0.00037 -0.00054 -0.00055 -0.00020 -0.00004 -0.00002 0.00014 -0.00007 -0.00008 -0.00006 -0.00007 0.00010 0.00014 0.00009 0.00013 0.00008 0.00005 0.00001 -0.00002 -0.00002 -0.00002 0.00005 0.00005 -0.00121 -0.00120 -0.00115 -0.00128 -0.00128 -0.00122 -0.00135 -0.00150 -0.00110 -0.00126 -0.00004 0.00022 -0.00028 -0.00003 -0.00010 0.00000 0.00011 0.00020 -0.00004 -0.00001 -0.00003 0.00000 -0.00005 -0.00005 -0.00009 -0.00010 0.00017 0.00013 -0.00006 -0.00010 -0.00009 -0.00005 -0.00019 -0.00015 0.00003 0.00008 0.00007 0.00012 0.00004 -0.00001 0.00000 -0.00005 3.46101 3.49302 3.42750 2.40437 2.69068 2.61762 1.93744 2.68667 2.68338 2.67608 2.68175 2.85996 2.88487 2.68464 2.69603 2.65009 2.06978 2.66414 2.06009 2.07122 2.66378 2.65351 2.06899 2.08908 2.08941 2.08362 2.65738 2.06426 2.66110 2.06523 2.22901 2.01201 2.04217 2.03323 2.16891 2.08104 2.01682 2.14112 2.12525 2.28905 1.97780 2.01633 2.08329 2.10838 2.09151 2.08124 2.08564 2.11631 2.08050 2.04835 2.15434 2.14964 2.06210 2.07144 2.14412 2.07757 2.06150 2.16006 1.97484 2.14828 2.15090 2.02071 2.11157 1.94307 1.94300 1.93359 1.86033 1.89100 1.89016 2.06713 2.10436 2.11170 2.06558 2.10922 2.10839 2.07343 2.09161 2.11815 -3.14100 0.00131 0.00159 -3.13929 0.00153 -3.13973 -3.14108 0.00085 -3.14079 0.00082 0.00012 -3.14145 3.14108 -0.00006 0.00022 -3.14092 -3.14130 0.00045 0.00080 -3.14064 -0.00008 3.14132 3.14101 -0.00077 -1.02688 1.04625 -3.13247 2.11525 -2.09481 0.00967 -3.13956 0.00171 0.00173 -3.14018 -0.00018 3.14111 -3.14146 -0.00017 -3.14135 0.00011 -0.00001 3.14144 3.14127 -0.00048 -0.00034 3.14110 -0.00025 3.14154 3.14089 -0.00051 3.14151 0.00006 0.00019 -3.14126 0.00016 -3.14136 -3.14129 0.00038 -3.14141 -0.00003 0.00004 3.14142 3.14124 -0.00014 -0.00043 3.14138 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000018 0.006570 0.001266 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.658420e-08 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 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 12 14 15 15 16 16 16 17 17 18 18 11 14 19 13 6 13 22 9 10 11 12 16 13 14 15 11 20 12 21 23 17 18 24 25 26 27 19 28 19 29 1.8315 1.8485 1.8138 1.2723 1.4239 1.3852 1.0253 1.4217 1.42 1.4161 1.4191 1.5134 1.5267 1.4207 1.4267 1.4024 1.0953 1.4098 1.0902 1.096 1.4096 1.4042 1.0949 1.1055 1.1057 1.1026 1.4062 1.0924 1.4082 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 6 6 13 5 5 9 11 11 12 13 13 14 6 6 11 6 6 12 1 1 7 7 7 10 4 4 5 2 2 8 8 8 18 7 7 7 25 25 26 14 14 19 15 15 19 3 3 17 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 16 16 16 17 17 17 18 18 18 19 19 19 13 22 22 9 10 10 12 16 16 14 15 15 11 20 20 12 21 21 7 9 9 10 23 23 5 8 8 8 17 17 18 24 24 25 26 27 26 27 27 19 28 28 19 29 29 17 18 18 127.7094 115.2801 117.0105 116.493 124.2725 119.2345 115.5561 122.676 121.7679 131.1618 113.3157 115.5226 119.3651 120.8012 119.8337 119.2462 119.4984 121.2554 119.2049 117.3623 123.4328 123.1654 118.1501 118.6844 122.8437 119.0338 118.1225 123.7694 113.1407 123.0899 123.2409 115.7749 120.9842 111.33 111.3249 110.7867 106.589 108.3487 108.2963 118.4378 120.572 120.9901 118.3487 120.8488 120.8026 118.7985 119.8414 121.3601 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 13 13 22 22 6 6 22 22 5 5 10 10 5 5 9 9 12 12 16 16 11 11 16 16 11 11 11 12 12 12 14 14 15 15 13 13 15 15 13 13 14 14 6 6 20 20 6 6 21 21 2 2 8 8 8 8 24 24 14 14 28 28 15 15 29 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 6 6 6 6 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 9 10 9 10 4 8 4 8 11 20 11 20 12 21 12 21 1 9 1 9 10 23 10 23 25 26 27 25 26 27 4 5 4 5 2 17 2 17 18 24 18 24 1 7 1 7 7 23 7 23 19 28 19 28 19 29 19 29 3 18 3 18 3 17 3 -179.9448 0.0966 0.1222 -179.8363 0.0991 -179.891 -179.969 0.0409 -179.9501 0.0514 0.0107 -179.9878 179.9651 -0.0117 0.0076 -179.9692 -179.9877 0.0228 0.0454 -179.9441 -0.0033 179.9856 179.9639 -0.0472 -58.7667 60.0145 -179.4111 121.2684 -119.9504 0.6241 -179.8062 0.1843 0.1623 -179.8472 -0.0084 179.9599 -179.9763 -0.008 -179.9804 0.0064 -0.0068 179.9801 179.9834 -0.0269 -0.0181 179.9716 -0.0114 179.9998 179.9649 -0.0239 179.9857 -0.0038 0.0144 -179.9751 0.0144 -179.9834 -179.9718 0.0305 -179.9912 -0.0062 -0.0016 179.9833 179.9772 -0.0075 -0.025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.51489999999984 AuxInfo=1/0/N:16,12,18,10,15,17,9,7,19,6,8,11,14,13,3,1,2,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:29ClClClO1NC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s5;;;s6;s6;s1s7s9;s7s10;s4s5s8;s2s8;s8;s7;s14;s15;s3s17s18;s9;s10;s5;s12;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.043080 0.000000 11.357036 5.367373 0.000000 6.901157 3.949201 6.707817 0.000000 5.105360 3.105454 6.729402 2.311088 0.000000 3.992005 4.154730 8.161400 2.919091 1.432065 0.000000 2.702354 6.652205 10.983879 5.230555 4.254926 2.823781 0.000000 7.490390 2.699460 4.502628 2.389339 2.433103 3.811620 6.610854 0.000000 2.683900 4.733006 8.903863 4.310365 2.425615 1.410738 2.454717 4.834545 0.000000 4.506313 5.053054 8.990419 2.808731 2.491127 1.406085 2.439470 4.496649 2.441051 0.000000 1.728046 5.967942 10.285753 5.253988 3.697620 2.407073 1.404113 6.130555 1.391707 2.778278 0.000000 3.993077 6.229281 10.366386 4.146480 3.753466 2.423089 1.403747 5.881911 2.807649 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2.408076 10.789159 1.397514 1.398896 0.000000 2.817882 4.520897 8.540735 4.850536 2.654754 2.185957 3.432963 4.844418 1.088508 3.436158 2.154756 3.896004 4.061066 5.085581 5.860890 4.668501 6.233131 6.879184 7.020080 0.000000 5.602946 5.084982 8.680125 2.093465 2.746674 2.176601 3.428286 4.204271 3.437059 1.096646 3.874905 2.160728 2.716034 5.146494 4.956192 4.688714 6.488886 6.331985 6.966659 4.349217 0.000000 5.065993 2.817460 6.364499 3.200845 1.024362 2.090044 4.763864 2.541339 2.540229 3.373527 3.926556 4.512883 2.099193 2.864156 3.614545 6.223495 4.054536 4.610862 4.767412 2.323531 3.752951 0.000000 4.862471 7.025539 11.069029 4.564827 4.635501 3.407635 2.161149 6.567124 3.898768 2.148655 3.394963 1.091146 5.065565 7.403812 7.349062 2.745971 8.784295 8.733551 9.349789 4.987145 2.471382 5.475949 0.000000 8.522929 4.862991 4.856250 2.899938 3.703508 4.821994 7.378856 2.163956 5.932166 5.185039 7.094449 6.502472 2.682098 3.408579 1.094298 8.798110 3.912092 2.163597 3.404473 6.077099 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-0.00074 0.00904 -0.00095 -0.08171 -0.00091 0.05652 0.00103 -0.01896 -0.00005 -0.21265 0.03309 0.11975 -0.04240 0.02890 -0.12603 -0.00049 -0.11703 -0.04917 -0.01781 0.00542 -0.01095 -0.00591 0.00288 -0.00061 0.06687 0.01118 0.00320 -0.00638 -0.04273 0.00662 0.02647 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.97436 1.00973 1.08715 0.92266 1.79727 1.79681 1.79500 0.22721 0.22769 0.22779 0.85961 0.84927 0.82675 0.81683 0.83087 0.79263 0.74382 1.22403 0.97461 1.00931 1.09070 0.92184 1.79783 1.79918 1.79195 0.22708 0.22753 0.22759 0.86775 0.87886 0.79296 0.81871 0.88169 0.69688 0.74382 1.22404 0.97441 1.00986 1.08928 0.92471 1.78476 1.80099 1.80318 0.22816 0.22750 0.22682 0.70162 0.90077 0.93418 0.55171 0.92453 0.93688 1.13243 0.85924 0.97146 0.84368 1.31411 1.04677 1.05543 0.40829 0.28412 0.28127 1.15917 0.83108 0.82392 0.75787 0.96390 1.07295 1.07273 0.13530 0.32979 0.32046 1.17438 0.81408 0.76563 0.29910 0.80791 0.88288 0.88985 -0.11336 -0.02040 -0.03389 1.17434 0.81397 0.75759 0.32367 0.91741 0.84148 0.84798 -0.09482 -0.07330 -0.08610 1.17426 0.81382 0.75045 0.40802 0.90711 0.82726 0.90320 -0.03668 0.16993 -0.27993 1.17427 0.81404 0.74394 0.53587 0.91028 0.87103 0.87384 0.12783 0.21789 0.20617 1.17431 0.81406 0.75046 0.54289 0.93838 0.84714 0.85865 0.05649 0.17933 0.18438 1.17435 0.81383 0.74658 0.66970 0.90920 0.85344 0.84101 0.07678 0.12100 0.10137 1.17437 0.81399 0.75263 0.55318 0.92879 0.84573 0.85025 0.10788 0.20768 0.19256 1.17442 0.81395 0.78576 0.25335 0.90487 0.81019 0.81551 0.08441 0.11712 0.12202 1.17434 0.81381 0.74541 0.68745 0.90931 0.83451 0.86312 0.09052 0.20967 0.01219 1.17438 0.81398 0.75647 0.54759 0.90708 0.77516 0.93512 0.06019 0.19645 0.18128 1.17415 0.81431 0.72238 0.71919 0.87746 0.93642 0.93835 0.13535 0.24830 0.25157 1.17432 0.81401 0.74923 0.50052 0.89401 0.80979 0.93527 0.01123 0.16847 0.15076 1.17434 0.81407 0.75257 0.50516 0.91590 0.80729 0.91034 0.06797 0.21741 0.05286 1.17439 0.81398 0.75744 0.60075 0.80490 0.83796 0.95399 -0.03719 0.20515 0.01851 0.51484 0.23218 0.50278 0.18924 0.49341 0.18521 0.51749 0.23942 0.51179 0.22073 0.50784 0.24831 0.50776 0.24788 0.51388 0.25686 0.50788 0.20991 0.51176 0.22387 -0.4326 -1.6219 -0.1058 1.6819 -126.0242 -133.2906 -128.3356 7.2604 3.2200 -2.1491 3.1926 -4.0738 0.8812 7.2604 3.2200 -2.1491 92.3387 53.8067 102.0622 16.7873 49.8459 66.1638 -12.9789 9.8934 32.2264 13.8723 -11440.7804 -745.9672 -1190.8037 -64.3451 300.2624 -191.2523 -114.9644 193.2231 -137.3506 -2073.9159 -2056.2233 -319.9390 -73.0174 78.1968 -20.3088 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 0 304.51489999999984 AuxInfo=1/0/N:16,12,18,10,15,17,9,7,19,6,8,11,14,13,3,1,2,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:29ClClClO1NC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s5;;;s6;s6;s1s7s9;s7s10;s4s5s8;s2s8;s8;s7;s14;s15;s3s17s18;s9;s10;s5;s12;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.613379 0.000000 11.859275 5.479797 0.000000 7.048877 4.742308 6.770209 0.000000 5.181410 3.099107 7.063812 2.334359 0.000000 4.106455 4.272437 8.480503 2.946702 1.423864 0.000000 2.809024 6.875282 11.360343 5.340536 4.301875 2.880345 0.000000 7.615844 2.890440 4.668960 2.415559 2.498579 3.869081 6.731040 0.000000 2.771604 4.451630 9.307337 4.346237 2.419665 1.421728 2.482016 4.891114 0.000000 4.633948 5.574397 9.253113 2.875178 2.514132 1.419978 2.488051 4.588089 2.451443 0.000000 1.831451 5.826953 10.691758 5.320689 3.710173 2.437901 1.416128 6.208217 1.402372 2.802960 0.000000 4.101939 6.711336 10.652480 4.238710 3.776750 2.441312 1.419109 5.984087 2.803128 1.409809 2.398579 0.000000 6.519856 3.474624 6.182114 1.272341 1.385170 2.521671 5.305460 1.526651 3.748287 3.071726 4.948494 4.475369 0.000000 7.776418 1.848492 4.088122 3.773948 3.118339 4.535336 7.395498 1.420665 5.233155 5.538965 6.627104 6.872353 2.684023 0.000000 8.913260 4.166116 4.093414 2.716033 3.733754 4.987462 7.755523 1.426681 6.152992 5.420689 7.403887 6.827541 2.467834 2.408381 0.000000 3.143655 8.319322 12.873421 6.749124 5.815148 4.393748 1.513426 8.239210 3.874202 3.874058 2.571003 2.562379 6.799046 8.904283 9.235604 0.000000 9.103646 2.729817 2.779311 4.894983 4.523831 5.943320 8.805096 2.488356 6.620591 6.911939 8.019153 8.262728 3.954608 1.409607 2.806976 10.313684 0.000000 10.105937 4.652845 2.795451 4.115550 4.972889 6.297788 9.110867 2.490664 7.378946 6.811561 8.679953 8.220389 3.805444 2.810573 1.404178 10.601857 2.453880 0.000000 10.170910 4.061265 1.813760 5.008687 5.270667 6.681121 9.558754 2.855254 7.558954 7.439941 8.930308 8.838755 4.369638 2.419166 2.415059 11.070976 1.406228 1.408181 0.000000 2.869874 3.794415 8.991968 4.871221 2.638913 2.194471 3.461835 4.878402 1.095280 3.451572 2.166691 3.898189 4.021919 4.914298 6.247056 4.737562 6.233788 7.346330 7.319866 0.000000 5.724027 5.846439 8.870058 2.170145 2.767978 2.174679 3.473624 4.298656 3.438347 1.090153 3.893111 2.184228 2.795831 5.455124 4.870550 4.746237 6.750421 6.274271 7.077182 4.354109 0.000000 5.100176 2.195641 6.799930 3.222696 1.025257 2.079750 4.790256 2.606609 2.519692 3.390386 3.918625 4.520889 2.063925 2.716622 4.004340 6.277050 4.100980 5.060560 5.077125 2.287113 3.771846 0.000000 4.971062 7.690013 11.319540 4.671790 4.668337 3.428884 2.163981 6.683290 3.899158 2.161535 3.394587 1.096045 5.156644 7.694044 7.364173 2.751697 9.056713 8.768335 9.513540 4.994234 2.501699 5.494645 0.000000 9.040325 5.028842 4.974992 2.240177 3.923558 4.970648 7.555582 2.143034 6.272965 5.109916 7.405769 6.478817 2.541299 3.386490 1.094864 8.983035 3.901397 2.180215 3.419708 6.550887 4.378225 4.440798 6.869707 0.000000 3.040116 8.627119 13.325256 7.366175 6.296176 4.907574 2.174781 8.739404 4.230899 4.528758 2.896754 3.300848 7.341812 9.325262 9.782937 1.105483 10.725496 11.128657 11.537660 4.974144 5.429014 6.671548 3.531611 9.578117 0.000000 3.058582 8.635426 13.325794 7.358771 6.295890 4.906875 2.174864 8.737930 4.235941 4.522937 2.904697 3.293477 7.338451 9.327928 9.778373 1.105676 10.728429 11.125069 11.537538 4.981976 5.420815 6.674662 3.519666 9.570474 1.772727 0.000000 4.241808 9.019781 13.284554 6.873154 6.303059 4.890782 2.165784 8.616945 4.647684 4.066700 3.473609 2.657702 7.121209 9.421334 9.484988 1.102607 10.826198 10.878014 11.471473 5.605891 4.746802 6.897424 2.384168 9.108617 1.790325 1.789890 0.000000 9.399689 2.796678 2.916461 5.885976 5.216746 6.601761 9.404992 3.471637 7.094744 7.689243 8.494816 8.993134 4.856139 2.178666 3.899319 10.895684 1.092358 3.445727 2.180040 6.555555 7.633742 4.618703 9.849591 4.993653 11.255778 11.261261 11.486997 0.000000 11.070533 5.745063 2.939654 4.714239 5.899903 7.163897 9.911361 3.476667 8.319135 7.532222 9.580571 8.927645 4.642939 3.903441 2.177126 11.379060 3.444642 1.092873 2.180251 8.355028 6.879488 6.078519 9.379228 2.528212 11.933066 11.927571 11.577141 4.350454 0.000000 0.7751243 0.1016618 0.0899251 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= 215 215 215 215 215 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 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= 10731 NPrTT= 53076 LenC2= 8601 LenP2D= 26767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.85D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 210 210 210 210 210 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2048.11058625068 -2048.00692075539 0.103665495283 -2048.30990917502 -0.302988419631 -2048.28472763043 0.025181544594 -2048.47022539440 -0.185497763969 -2048.50907484581 -0.038849451409 -2048.51137562795 -0.002300782143 -2048.51206073004 -0.000685102091 -2048.51213045593 -0.000069725883 -2048.51214001972 -0.000009563797 -2048.51226507635 -0.000125056626 -2048.51226460476 0.000000471589 -2048.51226525295 -0.000000648191 -2048.51226544616 -0.000000193212 -2048.51226550312 -0.000000056956 -2048.51226550668 -0.000000003558 -2048.51226550666 0.000000000020 -2048.51226550672 -0.000000000061 -2048.51226550673 -0.000000000014 -2048.51226551 19 2.042490465982e+03 -8.110036815205e+03 2.381748740792e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675764. IVT= 185684 IEndB= 185684 NGot= 939524096 MDV= 561337153 LenX= 561337153 LenY= 561281956 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.70188868e-01 -6.38101474e-01 -4.16091968e-02 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 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.024636727 -0.025896047 -0.029455579 0.022209361 0.020725635 -0.040813530 -0.044336915 -0.012261808 -0.007476480 0.010729285 0.049036075 0.054177133 0.005857381 0.003520008 0.004564071 -0.016724813 -0.005304279 -0.003734498 0.004163808 0.003701703 0.003467124 0.006592322 -0.000124799 0.004277553 -0.004816794 0.001683463 0.002178152 -0.008939638 0.011730107 0.013052384 -0.016872496 0.014459442 0.016705134 0.002274259 0.000722338 0.000372108 -0.003842505 -0.050941272 -0.052127008 -0.016586997 -0.013925940 0.021162623 0.001338504 0.000038215 0.007757564 0.013717498 0.001706633 0.000341076 -0.002603971 0.000802399 -0.003969768 -0.002035223 -0.003010605 0.009152809 0.023826828 0.006537427 0.003352882 -0.002359016 -0.002894611 -0.002735075 0.001889967 -0.003762752 -0.003908825 -0.001717059 0.001631919 0.002453262 0.001989224 0.001476549 0.001276384 0.000567427 0.000579533 -0.000299947 0.002239163 -0.002573870 -0.000322445 0.001994359 -0.000035051 -0.002750093 -0.001589870 0.002975263 0.003264638 -0.000273995 0.000157805 -0.000437337 -0.001326823 -0.000753481 0.000475689 0.054177133 0.015688693 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2048.53651380331 -2048.53672598065 -0.000212177346 -2048.53672680413 -0.000000823477 -2048.53686508487 -0.000138280743 -2048.53686425667 0.000000828202 -2048.53686539602 -0.000001139348 -2048.53686535676 0.000000039261 -2048.53686547919 -0.000000122433 -2048.53686548135 -0.000000002160 -2048.53686548136 -0.000000000010 -2048.53686548138 -0.000000000018 -2048.53686548 11 2.041338888580e+03 -8.038784297987e+03 2.346659765449e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675764. IVT= 185684 IEndB= 185684 NGot= 939524096 MDV= 561337153 LenX= 561337153 LenY= 561281956 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= 27495 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V -100.744097 -100.727289 -100.706200 -18.753914 -14.057906 -10.030522 -10.010166 -9.999302 -9.971471 -9.970632 -9.964469 -9.955208 -9.945983 -9.942874 -9.932800 -9.927795 -9.918245 -9.911225 -9.899591 -9.223218 -9.206257 -9.185229 -7.048605 -7.035625 -7.034913 -7.032159 -7.018313 -7.017742 -7.010847 -6.997381 -6.996960 -0.970265 -0.880843 -0.851435 -0.819121 -0.812961 -0.780992 -0.762378 -0.723351 -0.711853 -0.701797 -0.677281 -0.643495 -0.595959 -0.587210 -0.577546 -0.562719 -0.525743 -0.516907 -0.487953 -0.468887 -0.447696 -0.435574 -0.429829 -0.426436 -0.417198 -0.411466 -0.398348 -0.389751 -0.387634 -0.379082 -0.378272 -0.363099 -0.352299 -0.350620 -0.343539 -0.337682 -0.337638 -0.319257 -0.310068 -0.308501 -0.296807 -0.291111 -0.272383 -0.270929 -0.259038 -0.248275 -0.229217 -0.226744 -0.206620 -0.104721 -0.077925 -0.068182 -0.051463 -0.045073 -0.023910 -0.020243 -0.004251 0.071360 0.074696 0.091232 0.097237 0.101234 0.105318 0.119574 0.127356 0.133712 0.136347 0.147549 0.153826 0.165683 0.170701 0.175025 0.179517 0.197469 0.215293 0.226349 0.233374 0.233649 0.236931 0.243033 0.254112 0.258506 0.262707 0.269438 0.291072 0.291128 0.298423 0.304249 0.305095 0.322808 0.325690 0.326633 0.336593 0.345907 0.351332 0.354605 0.354702 0.359196 0.370340 0.371961 0.376209 0.380684 0.382811 0.396703 0.397100 0.405510 0.415889 0.420415 0.426124 0.430447 0.452626 0.468508 0.470134 0.494746 0.500832 0.501017 0.508408 0.511942 0.528070 0.540229 0.568682 0.579463 0.583566 0.599117 0.612746 0.621018 0.627170 0.652408 0.654350 0.672058 0.679694 0.693732 0.697909 0.704772 0.724748 0.728913 0.737001 0.777228 0.781236 0.807984 0.817201 0.843106 0.871334 0.890965 0.902488 0.916998 0.925905 0.931009 0.954468 0.965588 0.971566 0.989219 1.010330 1.040730 1.045403 1.062175 1.069726 1.088208 1.106706 1.122408 1.133193 1.154544 1.194542 1.240281 1.267637 1.278797 1.301415 1.313258 1.402835 1.449588 1.471150 1.730474 5.835653 5.853532 5.872919 5.875161 5.882950 5.886060 5.910852 5.926895 5.936278 8.774988 8.827851 8.859349 22.224990 22.301175 22.461285 22.528987 22.539312 22.547701 22.570102 22.610711 22.637949 22.654772 22.657845 22.689137 22.741670 22.774773 31.506051 41.551879 217.673928 217.732946 217.772972 137.016753 137.016868 137.016871 29.117219 22.043783 15.957224 15.956062 15.956331 15.955517 15.956944 15.954135 15.953697 15.954254 15.953985 15.955640 15.953447 15.954712 15.954165 15.955963 21.398044 21.398154 21.398113 20.479659 20.495997 20.497982 20.478930 20.497608 20.497904 20.479284 20.497362 20.497431 2.422151 2.117923 1.889616 2.483322 2.037028 2.406833 2.290976 1.811427 1.835528 1.960720 1.931707 1.656273 1.769753 1.645544 1.559620 1.643705 1.667720 1.433729 1.547183 1.485752 1.731802 1.522025 1.446854 1.636025 1.408551 1.178941 1.534268 1.725480 1.022833 1.160608 2.032238 1.933075 1.309522 1.639565 1.333842 1.620698 1.653711 1.565482 1.750627 2.374741 1.942571 2.409115 2.392717 1.627143 1.511433 1.834147 1.588686 2.412416 1.573784 1.771553 1.488370 2.716475 1.454625 1.662510 2.748888 2.675196 1.981628 1.586094 1.929551 1.835394 1.540800 1.527846 1.268216 1.435723 1.468299 1.656978 1.426894 1.296750 1.202922 1.608369 1.328729 0.901116 1.316192 1.338838 1.529492 1.654126 1.270272 1.252898 1.369346 1.402276 1.377949 2.044944 1.329211 1.478539 1.357841 1.231410 1.797976 1.427724 1.373138 1.927806 1.395818 1.866359 1.769999 1.877740 2.150363 1.566294 2.080013 1.469734 1.923270 1.963700 2.146007 1.515123 1.925996 1.545486 2.189174 2.451069 1.978934 2.293833 1.509306 2.237283 1.494963 2.825693 2.199394 2.467326 2.046765 1.952684 1.635073 2.490951 2.789762 2.612866 2.760817 2.192848 2.786448 2.251009 3.357379 2.944437 2.576490 2.716981 3.178418 2.708601 3.181817 3.145050 2.699125 2.542788 2.734455 2.550742 2.776841 2.459626 2.649556 2.924433 2.776923 2.871631 2.770455 3.021354 2.786502 2.978018 2.960899 2.825931 3.045990 2.992633 3.034580 2.969435 2.827566 2.857593 3.116303 2.529826 3.065525 3.322065 3.524149 3.021310 2.868132 3.193633 2.912842 3.046774 2.943597 2.651929 2.791905 2.994389 3.045714 4.113141 3.042032 5.069260 16.517275 16.517066 16.561608 16.519096 16.565721 16.541735 16.577940 16.514546 16.515661 34.851054 34.874630 34.907761 57.410035 57.409006 57.407549 57.409130 57.406400 57.400319 57.408238 57.400721 57.392027 57.397081 57.386769 57.398002 57.383149 57.383748 80.071177 105.843988 561.911108 561.951416 562.030144 2.041338888580D+03 PT4174.300S 2018-04-16T19:29:26.000+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 Cl Cl O N C C C C C C C C C C C C C C H H H H H H H H H H -0.009500 0.027669 0.012794 -0.196794 -0.467169 0.533822 0.577775 0.362563 -0.475161 -0.346085 -0.307250 -0.427065 0.118379 -0.340342 -0.347699 -0.817486 -0.207618 -0.217923 -0.129876 0.252981 0.307982 0.321378 0.243090 0.267484 0.243849 0.244358 0.229260 0.282213 0.264371 0.00000 -10.03052 -10.01017 -9.99930 -9.97147 -9.97063 -9.96447 -9.95521 -9.94598 -9.94287 -9.93280 -9.92779 -9.91824 -9.91123 -9.89959 -9.22322 -9.20626 -9.18523 -7.04861 -7.03563 -7.03491 -7.03216 -7.01831 -7.01774 -7.01085 -6.99738 -6.99696 -0.97027 -0.88084 -0.85144 -0.81912 -0.81296 -0.78099 -0.76238 -0.72335 -0.71185 -0.70180 -0.67728 -0.64349 -0.59596 -0.58721 -0.57755 -0.56272 -0.52574 -0.51691 -0.48795 -0.46889 -0.44770 -0.43557 -0.42983 -0.42644 -0.41720 -0.41147 -0.39835 -0.38975 -0.38763 -0.37908 -0.37827 -0.36310 -0.35230 -0.35062 -0.34354 -0.33768 -0.33764 -0.31926 -0.31007 -0.30850 -0.29681 -0.29111 -0.27238 -0.27093 -0.25904 -0.24827 -0.22922 -0.22674 -0.20662 -0.10472 -0.07792 -0.06818 -0.05146 -0.04507 -0.02391 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6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97466 1.01014 1.08785 0.92852 1.79744 1.80141 1.78870 0.22764 0.22794 0.22848 0.85634 0.90059 0.74368 0.85850 0.96196 0.70072 0.74384 1.22400 0.97506 1.00941 1.08992 0.94154 1.79707 1.80174 1.78851 0.22742 0.22777 0.22852 0.85361 0.90643 0.74056 0.83828 0.95864 0.70873 0.74384 1.22401 0.97476 1.01013 1.09156 0.92765 1.78212 1.80209 1.80315 0.22880 0.22771 0.22713 0.66208 0.91103 0.93003 0.55988 0.96214 0.95648 1.13251 0.85919 0.97091 0.86701 1.30610 1.03464 1.03964 0.44740 0.37554 0.24616 1.15913 0.83107 0.82309 0.75717 0.96860 1.13216 1.02369 0.14094 0.44235 0.17733 1.17438 0.81410 0.76494 0.31334 0.80678 0.82664 0.93936 -0.11253 0.15985 -0.18948 1.17439 0.81399 0.75729 0.36601 0.91077 0.78659 0.88396 -0.09253 0.14317 -0.28031 1.17434 0.81386 0.74925 0.49336 0.90427 0.81341 0.88581 -0.02981 0.16788 -0.28890 1.17430 0.81404 0.74461 0.55524 0.90502 0.81943 0.91668 0.11070 0.24472 0.18359 1.17435 0.81406 0.75258 0.54766 0.92841 0.77814 0.92033 0.06067 0.21972 0.15784 1.17449 0.81384 0.74347 0.71104 0.89361 0.84079 0.79851 0.06069 0.22659 -0.01580 1.17440 0.81401 0.75298 0.56009 0.92058 0.77672 0.91071 0.09201 0.24609 0.14730 1.17449 0.81400 0.78562 0.24307 0.88690 0.76933 0.83974 0.07898 0.15623 0.08139 1.17452 0.81379 0.74205 0.75008 0.87626 0.83888 0.80161 0.07456 0.22021 -0.05371 1.17441 0.81398 0.75824 0.56703 0.91669 0.75254 0.93283 -0.01703 0.21109 0.17819 1.17418 0.81433 0.72290 0.72390 0.86274 0.93221 0.94007 0.13710 0.23466 0.25612 1.17435 0.81404 0.75258 0.50993 0.88743 0.80765 0.93375 -0.03729 0.21095 0.15304 1.17436 0.81407 0.75260 0.53317 0.93187 0.78434 0.90746 0.06680 0.19970 0.06467 1.17452 0.81396 0.75477 0.63634 0.76609 0.82510 0.93946 -0.04320 0.21952 0.00790 0.51125 0.23360 0.50477 0.18191 0.48708 0.20732 0.51504 0.24861 0.50345 0.20028 0.50588 0.24867 0.50582 0.24863 0.51158 0.26364 0.50618 0.20841 0.50984 0.22283 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 Cl Cl O N C C C C C C C C C C C C C C H H H H H H H H H H -0.062403 -0.061042 -0.024606 -0.279077 -0.455515 0.502619 0.536651 0.316517 -0.468349 -0.353744 -0.247239 -0.394916 0.170239 -0.238240 -0.287969 -0.798209 -0.206419 -0.229049 -0.094461 0.255150 0.313326 0.305601 0.236346 0.296274 0.245447 0.245545 0.224786 0.285403 0.267336 0.00000 -2.75253797e-01 -2.97092833e-02 -1.33888671e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6996 -0.0755 -0.0340 0.7045 -124.8771 -134.1806 -130.6452 2.7932 5.5016 1.9622 5.0239 -4.2796 -0.7442 2.7932 5.5016 1.9622 107.1696 84.0456 126.4775 14.4873 52.6088 99.0597 -11.9565 27.7548 38.8643 -3.4177 -12102.1473 -409.7656 -1647.3845 -385.9929 512.7683 -466.7501 -231.7546 390.7003 -205.1372 -2142.4022 -2246.9481 -345.8187 -24.7194 133.6502 -132.4544 0 -2048.5368655 6.222E-9 8.415E-6 3.7351306,-3.181814,-0.5533165,2.0767109,4.0903181,1.4588761 C01 [X(C14H10Cl3N1O1)] -0.2752538 -0.0297093 -0.0133889 @ 0.000004133 0.000001226 -0.000007793 0.000025499 0.000020527 0.000030815 0.000004388 0.000003079 0.000002373 -0.000003624 -0.000002493 0.000003221 -0.000007114 0.000000887 -0.000017333 0.000000396 -0.000007332 -0.000019233 0.000001897 -0.000001022 -0.000004620 -0.000006281 0.000001300 0.000005006 0.000004746 -0.000001004 0.000000382 0.000000729 0.000003891 0.000002992 -0.000011655 0.000013952 0.000007109 -0.000002625 -0.000013904 0.000003622 -0.000012787 -0.000013457 -0.000000486 0.000020055 -0.000006775 -0.000020394 0.000005447 0.000005250 0.000002633 0.000003264 0.000009436 -0.000003958 -0.000014125 0.000007087 0.000013762 0.000002825 -0.000000639 0.000008821 -0.000002588 -0.000001161 -0.000010297 -0.000002258 0.000002605 -0.000000331 0.000001582 -0.000006578 0.000002332 -0.000010405 0.000003613 -0.000001989 0.000000687 -0.000003105 -0.000000039 -0.000003067 -0.000003176 0.000002285 0.000000816 -0.000006078 0.000006608 -0.000001780 -0.000009863 -0.000002986 -0.000000593 0.000000188 -0.000002172 0.000002228 0.000005367 -0.000000836 0.000000210 -0.000001823 0.000000510 304.51489999999984 AuxInfo=1/0/N:16,12,18,10,15,17,9,7,19,6,8,11,14,13,3,1,2,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:29ClClClO1NC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s5;;;s6;s6;s1s7s9;s7s10;s4s5s8;s2s8;s8;s7;s14;s15;s3s17s18;s9;s10;s5;s12;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000295125 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H10Cl3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.51489999999984 0 1 AuxInfo=1/0/N:16,12,18,10,15,17,9,7,19,6,8,11,14,13,3,1,2,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:29ClClClO1NC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s5;;;s6;s6;s1s7s9;s7s10;s4s5s8;s2s8;s8;s7;s14;s15;s3s17s18;s9;s10;s5;s12;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11000.inp" -scrdir="/scratch/" chk=000295125-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 000295125 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 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 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 3 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000093 0.000033 0.025265 0.007114 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.949247e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1602.2488533073 234 532 234 80 80 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 0 304.51489999999984 AuxInfo=1/0/N:16,12,18,10,15,17,9,7,19,6,8,11,14,13,3,1,2,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:29ClClClO1NC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s5;;;s6;s6;s1s7s9;s7s10;s4s5s8;s2s8;s8;s7;s14;s15;s3s17s18;s9;s10;s5;s12;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.613379 0.000000 11.859274 5.479797 0.000000 7.048877 4.742307 6.770209 0.000000 5.181410 3.099106 7.063811 2.334360 0.000000 4.106455 4.272437 8.480502 2.946702 1.423865 0.000000 2.809024 6.875282 11.360342 5.340536 4.301875 2.880345 0.000000 7.615844 2.890440 4.668960 2.415558 2.498578 3.869080 6.731040 0.000000 2.771604 4.451629 9.307336 4.346238 2.419665 1.421729 2.482016 4.891114 0.000000 4.633947 5.574396 9.253113 2.875179 2.514133 1.419978 2.488051 4.588089 2.451443 0.000000 1.831451 5.826953 10.691758 5.320689 3.710174 2.437901 1.416128 6.208217 1.402372 2.802959 0.000000 4.101938 6.711336 10.652479 4.238710 3.776750 2.441312 1.419109 5.984087 2.803129 1.409808 2.398579 0.000000 6.519855 3.474623 6.182114 1.272342 1.385170 2.521670 5.305460 1.526651 3.748286 3.071726 4.948494 4.475368 0.000000 7.776417 1.848491 4.088121 3.773948 3.118338 4.535335 7.395497 1.420665 5.233155 5.538965 6.627104 6.872353 2.684023 0.000000 8.913259 4.166115 4.093414 2.716033 3.733753 4.987461 7.755523 1.426680 6.152991 5.420689 7.403887 6.827540 2.467834 2.408380 0.000000 3.143654 8.319321 12.873420 6.749124 5.815148 4.393748 1.513425 8.239209 3.874202 3.874057 2.571003 2.562378 6.799045 8.904283 9.235603 0.000000 9.103645 2.729817 2.779311 4.894983 4.523830 5.943319 8.805096 2.488356 6.620590 6.911939 8.019153 8.262727 3.954608 1.409607 2.806975 10.313683 0.000000 10.105937 4.652844 2.795451 4.115549 4.972888 6.297788 9.110867 2.490664 7.378946 6.811562 8.679953 8.220389 3.805444 2.810573 1.404178 10.601856 2.453880 0.000000 10.170909 4.061265 1.813760 5.008687 5.270667 6.681121 9.558754 2.855254 7.558954 7.439942 8.930308 8.838754 4.369638 2.419166 2.415059 11.070975 1.406228 1.408181 0.000000 2.869874 3.794415 8.991967 4.871220 2.638913 2.194471 3.461835 4.878401 1.095280 3.451571 2.166691 3.898189 4.021918 4.914298 6.247055 4.737562 6.233787 7.346329 7.319865 0.000000 5.724027 5.846439 8.870058 2.170146 2.767979 2.174679 3.473624 4.298656 3.438348 1.090153 3.893111 2.184228 2.795831 5.455124 4.870550 4.746236 6.750422 6.274271 7.077183 4.354109 0.000000 5.100176 2.195640 6.799929 3.222696 1.025257 2.079750 4.790256 2.606609 2.519692 3.390386 3.918625 4.520889 2.063925 2.716622 4.004340 6.277050 4.100980 5.060560 5.077125 2.287113 3.771847 0.000000 4.971062 7.690012 11.319539 4.671790 4.668337 3.428884 2.163981 6.683290 3.899159 2.161534 3.394587 1.096045 5.156644 7.694044 7.364172 2.751697 9.056712 8.768335 9.513540 4.994234 2.501699 5.494646 0.000000 9.040324 5.028842 4.974992 2.240176 3.923557 4.970647 7.555582 2.143033 6.272964 5.109915 7.405768 6.478816 2.541299 3.386490 1.094864 8.983034 3.901396 2.180215 3.419708 6.550886 4.378224 4.440797 6.869707 0.000000 3.040116 8.627118 13.325256 7.366175 6.296177 4.907574 2.174781 8.739405 4.230899 4.528758 2.896754 3.300848 7.341812 9.325262 9.782937 1.105483 10.725496 11.128657 11.537660 4.974144 5.429014 6.671549 3.531611 9.578117 0.000000 3.058583 8.635426 13.325794 7.358771 6.295890 4.906876 2.174864 8.737931 4.235942 4.522937 2.904698 3.293477 7.338451 9.327929 9.778373 1.105676 10.728429 11.125069 11.537538 4.981977 5.420815 6.674662 3.519666 9.570474 1.772726 0.000000 4.241807 9.019781 13.284554 6.873155 6.303060 4.890783 2.165784 8.616946 4.647684 4.066700 3.473609 2.657702 7.121209 9.421334 9.484987 1.102607 10.826197 10.878015 11.471473 5.605891 4.746802 6.897424 2.384168 9.108616 1.790325 1.789889 0.000000 9.399688 2.796679 2.916461 5.885976 5.216746 6.601761 9.404992 3.471637 7.094744 7.689243 8.494817 8.993134 4.856139 2.178666 3.899319 10.895684 1.092358 3.445727 2.180040 6.555554 7.633743 4.618703 9.849591 4.993653 11.255778 11.261262 11.486997 0.000000 11.070533 5.745063 2.939654 4.714239 5.899902 7.163897 9.911361 3.476667 8.319135 7.532223 9.580571 8.927645 4.642939 3.903441 2.177127 11.379060 3.444641 1.092873 2.180250 8.355027 6.879488 6.078518 9.379228 2.528213 11.933066 11.927571 11.577141 4.350454 0.000000 C14H10Cl3NO 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 0 304.51489999999984 AuxInfo=1/0/N:16,12,18,10,15,17,9,7,19,6,8,11,14,13,3,1,2,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1/rA:29ClClClO1NC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s5;;;s6;s6;s1s7s9;s7s10;s4s5s8;s2s8;s8;s7;s14;s15;s3s17s18;s9;s10;s5;s12;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7751244 0.1016618 0.0899251 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= 10731 NPrTT= 53076 LenC2= 8601 LenP2D= 26767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.85D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 209 209 210 210 210 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -2048.15008254978 -2047.39542408761 0.754658462177 -2048.14092104683 -0.745496959219 -2048.47354495439 -0.332623907560 -2048.50587825628 -0.032333301892 -2048.53315922691 -0.027280970629 -2048.53624402259 -0.003084795687 -2048.53668650297 -0.000442480376 -2048.53675436095 -0.000067857983 -2048.53676165949 -0.000007298535 -2048.53686799230 -0.000106332815 -2048.53686189931 0.000006092994 -2048.53686887822 -0.000006978912 -2048.53686884912 0.000000029107 -2048.53686905297 -0.000000203851 -2048.53686906498 -0.000000012016 -2048.53686906546 -0.000000000480 -2048.53686906540 0.000000000064 -2048.53686906543 -0.000000000031 -2048.53686907 19 2.041339087195e+03 -8.038784927986e+03 2.346660118419e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676144. IVT= 186064 IEndB= 186064 NGot= 939524096 MDV= 561336773 LenX= 561336773 LenY= 561281576 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= 27495 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384499017. 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= 27495 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= 1.37D-14 1.11D-09 XBig12= 8.23D+02 1.75D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.37D-14 1.11D-09 XBig12= 1.48D+02 2.21D+00. 87 vectors produced by pass 2 Test12= 1.37D-14 1.11D-09 XBig12= 1.18D+00 1.26D-01. 87 vectors produced by pass 3 Test12= 1.37D-14 1.11D-09 XBig12= 1.23D-03 4.83D-03. 77 vectors produced by pass 4 Test12= 1.37D-14 1.11D-09 XBig12= 4.07D-07 6.26D-05. 22 vectors produced by pass 5 Test12= 1.37D-14 1.11D-09 XBig12= 6.03D-11 7.30D-07. 2 vectors produced by pass 6 Test12= 1.37D-14 1.11D-09 XBig12= 1.09D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 449 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 367.813 9.241 197.948 -0.047 0.013 74.409 592.064 35.745 450.067 -0.110 0.054 110.159 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1929.200S 2018-04-16T19:37:37.000+02:00 -100.74409 -100.72730 -100.70619 -18.75390 -14.05790 -10.03052 -10.01016 -9.99930 -9.97147 -9.97062 -9.96447 -9.95521 -9.94598 -9.94287 -9.93280 -9.92779 -9.91824 -9.91122 -9.89959 -9.22321 -9.20626 -9.18522 -7.04860 -7.03562 -7.03491 -7.03217 -7.01832 -7.01775 -7.01084 -6.99737 -6.99695 -0.97026 -0.88084 -0.85143 -0.81912 -0.81296 -0.78099 -0.76238 -0.72335 -0.71185 -0.70180 -0.67728 -0.64349 -0.59596 -0.58721 -0.57754 -0.56272 -0.52574 -0.51690 -0.48795 -0.46889 -0.44769 -0.43557 -0.42983 -0.42644 -0.41720 -0.41146 -0.39835 -0.38975 -0.38763 -0.37908 -0.37827 -0.36310 -0.35230 -0.35062 -0.34354 -0.33768 -0.33764 -0.31926 -0.31007 -0.30850 -0.29681 -0.29111 -0.27239 -0.27093 -0.25904 -0.24828 -0.22922 -0.22674 -0.20662 -0.10472 -0.07793 -0.06818 -0.05146 -0.04507 -0.02391 -0.02024 -0.00425 0.07136 0.07469 0.09123 0.09725 0.10124 0.10532 0.11958 0.12736 0.13372 0.13636 0.14755 0.15383 0.16570 0.17070 0.17501 0.17951 0.19748 0.21529 0.22637 0.23337 0.23364 0.23694 0.24303 0.25411 0.25851 0.26272 0.26946 0.29109 0.29112 0.29841 0.30424 0.30511 0.32283 0.32571 0.32662 0.33660 0.34590 0.35133 0.35462 0.35470 0.35919 0.37037 0.37198 0.37622 0.38070 0.38287 0.39671 0.39710 0.40551 0.41595 0.42042 0.42614 0.43046 0.45265 0.46851 0.47013 0.49475 0.50083 0.50103 0.50843 0.51195 0.52808 0.54025 0.56869 0.57944 0.58359 0.59912 0.61275 0.62103 0.62718 0.65242 0.65433 0.67206 0.67967 0.69373 0.69792 0.70478 0.72477 0.72889 0.73701 0.77723 0.78121 0.80800 0.81723 0.84311 0.87132 0.89097 0.90251 0.91699 0.92591 0.93097 0.95447 0.96557 0.97156 0.98921 1.01034 1.04073 1.04539 1.06218 1.06976 1.08820 1.10667 1.12240 1.13320 1.15454 1.19454 1.24027 1.26764 1.27878 1.30142 1.31324 1.40284 1.44960 1.47116 1.73048 5.83563 5.85351 5.87291 5.87514 5.88292 5.88607 5.91085 5.92691 5.93628 8.77498 8.82787 8.85935 22.22499 22.30118 22.46129 22.52899 22.53932 22.54770 22.57011 22.61071 22.63795 22.65477 22.65785 22.68914 22.74167 22.77478 31.50605 41.55189 217.67392 217.73295 217.77298 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 Cl Cl O N C C C C C C C C C C C C C C H H H H H H H H H H -0.062400 -0.061011 -0.024633 -0.279079 -0.455616 0.502903 0.536647 0.316463 -0.468343 -0.353912 -0.247268 -0.394992 0.170232 -0.238319 -0.287821 -0.798177 -0.206421 -0.229067 -0.094421 0.255184 0.313333 0.305600 0.236374 0.296232 0.245441 0.245537 0.224787 0.285408 0.267340 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 19 Cl Cl Cl O N C C C C C C C C C C C C C C -0.062400 -0.061011 -0.024633 -0.279079 -0.150016 0.502903 0.536647 0.316463 -0.213159 -0.040579 -0.247268 -0.158618 0.170232 -0.238319 0.008412 -0.082412 0.078986 0.038273 -0.094421 0.00000 -2.74835598e-01 3.48567256e-02 6.40395692e-04 3.67813025e+02 9.24063814e+00 1.97948191e+02 -4.72315392e-02 1.32235539e-02 7.44093111e+01 -4.8978 -0.9378 -0.0025 -0.0012 -0.0009 3.8286 11.2575 28.5129 56.3149 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 8.8060 28.3481 56.3093 59.5258 84.5681 113.2579 145.0094 159.0848 162.6164 179.2395 195.5119 201.1694 234.4720 280.3285 282.3108 342.6784 348.3632 372.1301 392.0760 432.0528 438.5480 447.2278 448.3442 534.8257 538.4410 548.9737 582.3465 650.5982 654.9711 674.5683 698.1609 702.5394 737.0608 744.6985 768.0546 844.6702 851.3276 864.8411 867.2086 871.8918 873.7294 983.3473 996.5549 998.3572 1006.5684 1027.1987 1046.5200 1089.3237 1108.4411 1130.9529 1154.4700 1215.6280 1226.6241 1250.1961 1260.9342 1294.6030 1341.9615 1354.8997 1383.2562 1400.3682 1405.2176 1445.6360 1461.5401 1467.7584 1492.6830 1523.7360 1545.3464 1581.6745 1586.2263 1606.5922 1622.0789 2984.2441 3062.6908 3095.4766 3138.4210 3145.2415 3154.7064 3180.5828 3184.8110 3206.3152 3460.2324 14.7430 5.8617 11.6866 7.0991 6.9754 1.0695 3.4852 6.0831 16.0884 7.1159 5.4816 17.6622 5.7375 6.7286 6.1871 15.1281 4.1750 8.8630 7.5581 7.3580 3.1106 4.1016 3.3041 6.1988 7.8982 6.6398 3.9280 7.4708 4.0880 7.8763 1.3139 2.5610 7.1646 4.5124 5.5892 1.2679 1.4280 1.4141 1.6227 7.9993 6.0467 1.3223 1.4929 1.3337 4.8771 3.0850 1.5152 3.4363 2.6572 1.4354 1.2726 1.8743 2.6987 1.4328 2.1586 1.8968 3.7841 4.2494 5.9445 1.8473 2.0938 2.4545 1.0451 1.1805 2.9412 2.4540 8.5025 7.9849 5.2420 2.9630 6.9072 1.0370 1.0972 1.0995 1.0908 1.0926 1.0892 1.0957 1.0941 1.0943 1.0772 0.0007 0.0028 0.0218 0.0148 0.0294 0.0081 0.0432 0.0907 0.2507 0.1347 0.1235 0.4211 0.1858 0.3115 0.2905 1.0467 0.2985 0.7231 0.6845 0.8093 0.3525 0.4833 0.3913 1.0447 1.3491 1.1790 0.7849 1.8631 1.0333 2.1117 0.3773 0.7447 2.2932 1.4744 1.9426 0.5330 0.6098 0.6231 0.7190 3.5828 2.7197 0.7533 0.8735 0.7832 2.9114 1.9179 0.9777 2.4024 1.9235 1.0817 0.9993 1.6319 2.3924 1.3194 2.0221 1.8730 4.0151 4.5961 6.7015 2.1344 2.4360 3.0222 1.3154 1.4984 3.8611 3.3569 11.9632 11.7694 7.7711 4.5061 10.7077 5.4412 6.0638 6.2075 6.3301 6.3683 6.3865 6.5309 6.5382 6.6282 7.5993 0.3021 0.2254 0.0574 4.2397 4.8481 0.6377 0.2274 0.0805 1.2272 5.7864 2.7969 1.2490 1.4371 1.1566 0.1423 0.5582 1.1517 6.4743 0.2475 48.2747 0.6270 3.8625 13.3443 0.2508 13.3370 2.7187 17.7350 3.5915 7.8950 7.0490 37.5335 19.7435 46.8193 15.2694 22.1577 13.2807 30.7995 19.2761 64.6979 24.7968 31.7591 5.3016 30.9947 2.2464 30.8809 45.8573 8.4988 29.6689 16.2918 46.1245 9.8479 4.2858 49.9209 36.6012 8.5479 22.6763 4.4336 93.7163 41.8857 35.6023 4.9789 80.4203 14.4426 13.8074 138.5741 366.7893 2.1009 237.1770 178.0808 48.0623 9.0894 27.8211 14.4283 16.6281 18.2480 2.0472 6.4866 3.2816 1.0659 7.0483 143.4854 17 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.29 0.00 0.00 -0.43 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