Gaussian 09 GINC-KIMIK2081 CBGUSER 000254586 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 203.5614999999999 0 1 AuxInfo=1/0/N:12,9,10,7,8,14,11,6,13,1,4,5,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,13.1/rA:25ClOO1NNC3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;s2;s4;s6;s6;s7;s8;s2;s9s10;s3s4s5;s1s11;s7;s8;s4;s11;s11;s9;s10;s12;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2599.inp" -scrdir="/scratch/" chk=000254586.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000254586 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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 2 2 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 (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 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 14 14 14 5 11 13 6 13 17 13 25 7 8 9 15 10 16 12 20 12 21 14 18 19 22 23 24 1.7889 1.4113 1.4578 1.2134 1.4358 1.4129 1.0223 1.4602 1.028 1.4109 1.4043 1.3952 1.0864 1.3961 1.0949 1.3988 1.0899 1.3983 1.0905 1.5164 1.108 1.1107 1.0874 1.1058 1.1092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 6 13 2 2 13 4 4 7 6 6 9 6 6 10 7 7 12 8 8 12 2 2 2 14 14 18 9 9 10 3 3 4 1 1 1 11 11 23 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 11 13 17 17 13 25 25 7 8 8 9 15 15 10 16 16 12 20 20 12 21 21 14 18 19 18 19 19 10 22 22 4 5 5 11 23 24 23 24 24 111.627 124.8248 115.315 119.2661 110.7154 102.3758 117.0509 116.8937 122.5342 120.5609 119.2096 121.063 119.7274 119.1574 120.7063 120.1362 120.5927 119.5181 119.8891 120.7707 119.3139 119.9155 111.3837 109.9689 98.8955 112.5119 113.3554 109.9257 119.7085 120.1274 120.1641 124.7743 121.8419 113.1249 109.0079 108.0109 107.5014 112.0635 111.4558 108.6405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 5 5 5 13 13 17 17 6 6 17 17 2 2 25 25 4 4 8 8 4 4 7 7 6 6 15 15 6 6 16 16 7 7 20 20 8 8 21 21 2 2 2 18 18 18 19 19 19 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 11 11 11 6 6 6 6 13 13 13 13 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 25 14 18 19 7 8 7 8 3 5 3 5 3 4 3 4 9 15 9 15 10 16 10 16 12 20 12 20 12 21 12 21 10 22 10 22 9 22 9 22 1 23 24 1 23 24 1 23 24 85.9015 -148.5943 70.2797 -55.154 -170.2342 -172.4786 8.7386 -1.4206 179.7967 -3.0337 171.1928 -173.765 0.4615 -30.5377 155.0442 -147.3067 38.2751 -178.6043 1.3412 0.204 -179.8506 178.6064 -1.5092 -0.1329 179.7516 -0.1464 179.9105 179.9074 -0.0356 0.0034 -179.9828 -179.8817 0.1321 0.0194 -179.9597 179.9623 -0.0169 0.0535 -179.9674 -179.9604 0.0188 60.4322 179.9369 -58.0669 -175.5606 -56.0559 65.9403 -50.0533 69.4514 -168.5525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 30707 LenC2= 5298 LenP2D= 17539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 8.29D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00465 0.00660 0.00917 0.01214 0.01344 0.01646 0.01787 0.01818 0.02009 0.02051 0.02094 0.02108 0.02109 0.02120 0.02127 0.02132 0.04849 0.05072 0.05115 0.05694 0.05863 0.12218 0.13438 0.14270 0.15752 0.15976 0.16000 0.16001 0.16001 0.16012 0.16021 0.16187 0.20363 0.21983 0.22001 0.22368 0.22538 0.23202 0.23721 0.24577 0.25153 0.27537 0.29783 0.30862 0.32592 0.32685 0.32917 0.33035 0.33219 0.34744 0.34781 0.34855 0.35160 0.35267 0.37059 0.38217 0.40964 0.41490 0.42727 0.43066 0.43847 0.44058 0.44909 0.45513 0.45999 0.47660 0.50617 0.94046 RFO step: Lambda=-1.30161004D-07. 1 2 3 0.00113542 0.00000109 0.00000000 0.00000068 0.00000013 0.00000013 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 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 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 3.57213 2.73860 2.80817 2.38563 2.69474 2.64709 1.93272 2.68147 1.93833 2.68656 2.68416 2.66303 2.07568 2.66798 2.06223 2.67279 2.07039 2.67129 2.07091 2.87048 2.09330 2.08308 2.06921 2.08045 2.07814 1.93068 2.22803 2.00303 2.05167 2.02821 1.90101 2.13124 2.04359 2.15007 2.08952 2.09999 2.09362 2.08958 2.07991 2.08568 2.11758 2.09933 2.08513 2.09873 2.11827 2.07353 2.09138 1.99573 1.89205 1.78638 1.91032 1.95732 1.91775 2.07935 2.10065 2.10318 2.19619 2.12639 1.95846 1.95141 1.84738 1.84311 1.93416 1.94779 1.93573 1.53368 -2.25966 1.00159 -1.13472 3.12236 -3.07750 0.06845 0.03056 -3.10667 -0.09816 2.97384 3.07778 -0.13341 -0.47338 2.73462 -2.87069 0.33731 -3.13854 0.00391 -0.00115 3.14130 3.14139 0.00612 0.00427 -3.13101 -0.00255 3.14074 3.13819 -0.00171 -0.00380 -3.14125 3.13135 -0.00610 0.00304 -3.14087 -3.14026 -0.00098 0.00015 -3.13912 3.13756 -0.00171 1.08889 -3.13782 -0.97119 -3.06797 -1.01150 1.15514 -0.93492 1.12156 -2.99499 0.00009 0.00002 -0.00006 -0.00017 0.00004 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00009 -0.00004 -0.00001 0.00004 -0.00004 -0.00001 0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00005 0.00000 -0.00001 0.00004 0.00003 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00023 0.00064 -0.00017 -0.00004 0.00006 -0.00003 0.00001 0.00025 0.00007 -0.00005 0.00000 -0.00001 -0.00004 -0.00005 0.00000 -0.00006 -0.00001 -0.00002 -0.00002 -0.00014 0.00000 0.00006 -0.00002 -0.00002 0.00000 -0.00004 0.00000 0.00003 -0.00003 -0.00048 -0.00095 -0.00056 0.00000 -0.00005 0.00005 -0.00005 0.00003 0.00002 -0.00001 -0.00005 0.00006 0.00001 0.00000 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 -0.00001 -0.00015 0.00024 0.00001 -0.00010 0.00003 -0.00002 -0.00001 -0.00006 0.00000 0.00006 -0.00014 -0.00010 -0.00018 0.00019 0.00010 0.00010 0.00056 -0.00212 -0.00006 -0.00035 -0.00016 0.00126 0.00142 0.00094 0.00110 0.00049 0.00052 0.00081 0.00084 -0.00055 -0.00057 0.00267 0.00264 0.00027 0.00034 0.00012 0.00019 -0.00026 -0.00050 -0.00009 -0.00034 -0.00005 -0.00001 -0.00012 -0.00008 0.00000 0.00002 0.00025 0.00027 -0.00004 -0.00001 -0.00009 -0.00005 0.00007 0.00003 0.00005 0.00002 0.00022 0.00013 0.00048 0.00038 0.00029 0.00063 0.00043 0.00034 0.00069 0.00025 -0.00011 -0.00005 -0.00013 0.00008 0.00003 -0.00001 -0.00008 0.00001 0.00003 -0.00003 0.00004 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00022 -0.00010 -0.00012 0.00021 -0.00022 0.00009 0.00008 -0.00006 0.00002 0.00004 -0.00003 0.00006 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00006 0.00011 0.00007 -0.00010 -0.00018 0.00006 0.00001 0.00000 -0.00002 0.00006 -0.00010 0.00003 -0.00017 -0.00005 -0.00006 0.00016 0.00008 0.00002 0.00031 0.00030 0.00021 0.00021 0.00007 0.00049 0.00058 0.00030 0.00039 -0.00126 -0.00135 -0.00106 -0.00114 -0.00085 -0.00078 -0.00082 -0.00074 0.00013 0.00014 0.00005 0.00006 -0.00008 -0.00007 0.00001 0.00001 -0.00007 -0.00001 -0.00008 -0.00002 -0.00005 -0.00004 -0.00006 -0.00005 0.00003 0.00003 -0.00003 -0.00003 0.00003 0.00003 0.00002 0.00002 -0.00066 -0.00072 -0.00052 -0.00055 -0.00062 -0.00041 -0.00066 -0.00073 -0.00052 0.00048 0.00053 -0.00022 -0.00016 0.00014 0.00001 0.00000 0.00017 0.00008 -0.00001 -0.00003 0.00003 -0.00005 -0.00004 0.00000 -0.00005 0.00000 0.00003 -0.00001 -0.00015 0.00000 0.00006 -0.00001 -0.00003 -0.00003 0.00018 -0.00010 -0.00009 0.00018 -0.00069 -0.00086 -0.00047 -0.00006 -0.00003 0.00009 -0.00008 0.00009 -0.00001 -0.00002 -0.00005 0.00007 0.00001 0.00002 -0.00002 -0.00003 0.00007 -0.00003 0.00003 0.00010 -0.00008 0.00015 -0.00016 -0.00004 0.00004 -0.00001 -0.00003 0.00001 -0.00010 0.00009 -0.00031 -0.00015 -0.00025 0.00035 0.00018 0.00012 0.00087 -0.00182 0.00014 -0.00014 -0.00010 0.00175 0.00200 0.00124 0.00149 -0.00077 -0.00083 -0.00024 -0.00030 -0.00140 -0.00135 0.00185 0.00190 0.00041 0.00049 0.00017 0.00025 -0.00034 -0.00058 -0.00008 -0.00032 -0.00012 -0.00002 -0.00020 -0.00009 -0.00005 -0.00003 0.00020 0.00022 -0.00001 0.00003 -0.00011 -0.00008 0.00009 0.00006 0.00007 0.00004 -0.00043 -0.00059 -0.00004 -0.00017 -0.00033 0.00022 -0.00023 -0.00039 0.00016 3.57261 2.73913 2.80795 2.38546 2.69488 2.64710 1.93272 2.68164 1.93841 2.68655 2.68413 2.66306 2.07563 2.66795 2.06223 2.67273 2.07039 2.67132 2.07089 2.87033 2.09330 2.08314 2.06920 2.08042 2.07810 1.93086 2.22793 2.00294 2.05185 2.02751 1.90015 2.13077 2.04353 2.15004 2.08961 2.09990 2.09371 2.08957 2.07988 2.08563 2.11765 2.09933 2.08514 2.09870 2.11823 2.07360 2.09135 1.99576 1.89215 1.78630 1.91047 1.95716 1.91771 2.07940 2.10064 2.10315 2.19620 2.12629 1.95855 1.95110 1.84723 1.84286 1.93451 1.94797 1.93585 1.53455 -2.26148 1.00173 -1.13486 3.12226 -3.07575 0.07045 0.03180 -3.10518 -0.09892 2.97301 3.07754 -0.13371 -0.47478 2.73327 -2.86885 0.33921 -3.13813 0.00439 -0.00098 3.14154 3.14105 0.00554 0.00418 -3.13133 -0.00267 3.14072 3.13799 -0.00180 -0.00385 -3.14128 3.13155 -0.00588 0.00304 -3.14084 -3.14037 -0.00106 0.00025 -3.13906 3.13763 -0.00167 1.08845 -3.13841 -0.97122 -3.06815 -1.01183 1.15536 -0.93515 1.12117 -2.99483 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000025 0.004151 0.001135 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.219018e-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 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 14 14 14 5 11 13 6 13 17 13 25 7 8 9 15 10 16 12 20 12 21 14 18 19 22 23 24 1.8903 1.4492 1.486 1.2624 1.426 1.4008 1.0228 1.419 1.0257 1.4217 1.4204 1.4092 1.0984 1.4118 1.0913 1.4144 1.0956 1.4136 1.0959 1.519 1.1077 1.1023 1.095 1.1009 1.0997 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 6 13 2 2 13 4 4 7 6 6 9 6 6 10 7 7 12 8 8 12 2 2 2 14 14 18 9 9 10 3 3 4 1 1 1 11 11 23 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 11 13 17 17 13 25 25 7 8 8 9 15 15 10 16 16 12 20 20 12 21 21 14 18 19 18 19 19 10 22 22 4 5 5 11 23 24 23 24 24 110.6196 127.6568 114.765 117.5521 116.2076 108.9197 122.1113 117.0889 123.1899 119.7207 120.3203 119.9555 119.7241 119.1698 119.5009 121.3283 120.2826 119.469 120.2482 121.3678 118.8046 119.8272 114.3468 108.4066 102.3523 109.4535 112.1462 109.8789 119.1382 120.3585 120.5032 125.8326 121.8332 112.2116 111.8073 105.8472 105.6024 110.8192 111.6 110.909 -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 = 0.0|-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 11 11 5 5 5 13 13 17 17 6 6 17 17 2 2 25 25 4 4 8 8 4 4 7 7 6 6 15 15 6 6 16 16 7 7 20 20 8 8 21 21 2 2 2 18 18 18 19 19 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 5 5 11 11 11 6 6 6 6 13 13 13 13 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 13 25 14 18 19 7 8 7 8 3 5 3 5 3 4 3 4 9 15 9 15 10 16 10 16 12 20 12 20 12 21 12 21 10 22 10 22 9 22 9 22 1 23 24 1 23 24 1 23 87.8733 -129.469 57.3866 -65.0148 178.8981 -176.3279 3.922 1.7508 -177.9993 -5.6239 170.3882 176.3439 -7.644 -27.1229 156.6824 -164.4787 19.3265 -179.825 0.2239 -0.0658 179.9831 179.9883 0.3504 0.2445 -179.3934 -0.146 179.951 179.8052 -0.0978 -0.2178 -179.9806 179.4133 -0.3495 0.1743 -179.9585 -179.9234 -0.0563 0.0087 -179.8582 179.7691 -0.0978 62.3886 -179.784 -55.6449 -175.782 -57.9546 66.1845 -53.567 64.2605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 203.5614999999999 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2.210485 2.749215 4.174998 2.176015 3.444005 1.091285 3.928548 2.187773 5.325966 3.456502 2.767671 6.121098 4.351610 0.000000 5.904344 3.818946 3.247975 1.022754 2.448702 2.073971 2.524624 3.377747 3.931024 4.516296 4.817414 4.751336 2.081722 5.127406 2.283141 3.750914 0.000000 3.812624 2.115387 2.544955 4.312156 2.691570 5.296990 6.595635 5.352763 7.705708 6.678026 1.107729 7.750425 2.960172 2.157587 6.885942 4.590373 4.846626 0.000000 2.991098 2.030810 3.933573 5.422414 3.301878 6.608348 7.835694 6.839650 9.056233 8.214494 1.102316 9.232619 4.085492 2.187430 7.961050 6.117338 5.735157 1.809025 0.000000 10.351108 8.222327 6.444274 4.597600 6.893311 3.444428 2.169176 3.932903 1.095604 3.435718 9.029474 2.182206 5.919381 9.322812 2.492816 5.024089 4.610763 8.688413 9.991812 0.000000 10.065565 7.424807 4.717238 4.661812 6.547864 3.430836 3.909217 2.164528 3.433280 1.095877 7.804132 2.177198 5.142424 8.496107 5.007618 2.507425 5.487673 7.016523 8.604336 4.345151 0.000000 11.221106 8.776796 6.384590 5.359386 7.628195 3.935124 3.441959 3.454131 2.182868 2.183699 9.369321 1.094980 6.352283 9.860836 4.346370 4.361288 5.825536 8.757755 10.274040 2.519698 2.514468 0.000000 2.433475 3.470344 4.745868 5.842726 3.935461 6.938030 8.024771 7.238054 9.202346 8.527301 2.169819 9.434948 4.733585 1.100926 8.092696 6.648734 6.071552 2.490799 2.568710 10.068381 8.953211 10.443837 0.000000 2.429146 2.783809 3.911152 4.354795 2.607742 5.507147 6.448303 6.059855 7.682791 7.358495 2.178657 8.091315 3.493683 1.099703 6.403584 5.689962 4.434277 2.555506 3.102579 8.476950 7.953971 9.128072 1.812606 0.000000 3.839025 2.028855 3.258541 2.555179 1.025718 3.977548 4.735795 4.953429 6.129950 6.294955 3.147231 6.806851 2.147773 3.416490 4.476937 4.868748 2.233787 3.626821 3.934621 6.842943 7.110160 7.899938 4.491283 3.014228 0.000000 1.9300332 0.1968006 0.1869996 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= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 30707 LenC2= 5299 LenP2D= 17467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 8.90D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1068.40019032495 -1068.28708514284 0.113105182111 -1068.57788518594 -0.290800043092 -1068.61338049331 -0.035495307376 -1068.65355114153 -0.040170648220 -1068.65611120491 -0.002560063383 -1068.65637816047 -0.000266955554 -1068.65642064182 -0.000042481349 -1068.65647593015 -0.000055288337 -1068.65647548582 0.000000444335 -1068.65647631137 -0.000000825555 -1068.65647634691 -0.000000035539 -1068.65647638970 -0.000000042788 -1068.65647639211 -0.000000002411 -1068.65647639219 -0.000000000082 -1068.65647639219 0.000000000000 -1068.65647639 16 1.065119833051e+03 -4.365310989168e+03 1.306309208396e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 402653184 MDV= 296905465 LenX= 296905465 LenY= 296876124 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.06087317e-01 8.99872579e-01 -2.03586876e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 17 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.026368968 0.014206089 0.024727054 0.017497742 -0.021184004 0.012073939 0.008636994 -0.057383600 -0.026610785 0.004556747 -0.004595444 -0.004734232 -0.030273351 0.011244888 0.000201459 0.015936596 0.009377816 0.009846364 0.001748144 -0.000678620 0.000245609 0.009515145 -0.013119942 -0.002885516 -0.008169326 0.007968951 0.001210342 -0.003173665 -0.006361407 -0.003923217 0.004363053 -0.011117993 -0.001425121 -0.010236519 -0.003571947 -0.004165476 -0.011991473 0.066445017 0.027183747 -0.015446025 -0.003775561 -0.027086698 0.002378268 0.006234029 0.003383669 -0.002252012 0.003638959 0.001207983 0.002025091 -0.000578608 0.000974066 0.002269012 0.001162603 0.000824647 0.002874618 0.002829037 -0.009319264 -0.002894200 0.002708953 0.000379321 -0.000301237 -0.003090989 -0.001360786 -0.005079283 -0.001029630 -0.001665201 -0.002162940 -0.001601823 0.001946608 0.000571247 -0.005413971 0.001303348 -0.006761596 0.007687195 -0.002331859 0.066445017 0.014361078 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1068.67175431364 -1068.67177302285 -0.000018709207 -1068.67177305122 -0.000000028365 -1068.67177311891 -0.000000067697 -1068.67177316749 -0.000000048579 -1068.67177317171 -0.000000004216 -1068.67177317185 -0.000000000141 -1068.67177317187 -0.000000000026 -1068.67177317186 0.000000000016 -1068.67177317 9 1.064482556433e+03 -4.342239895282e+03 1.295113353966e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 402653184 MDV= 296905465 LenX= 296905465 LenY= 296876124 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.688026 -18.820247 -18.747690 -14.076002 -14.055790 -10.044547 -9.963427 -9.963376 -9.962719 -9.915797 -9.913627 -9.909253 -9.906158 -9.903150 -9.166689 -6.992489 -6.978791 -6.978653 -1.010028 -0.959739 -0.880889 -0.807064 -0.774682 -0.764093 -0.686931 -0.681099 -0.667114 -0.600624 -0.572250 -0.557152 -0.544736 -0.517620 -0.493559 -0.466971 -0.448875 -0.440466 -0.419730 -0.403246 -0.401015 -0.392300 -0.381420 -0.370099 -0.367169 -0.359520 -0.340039 -0.328062 -0.323880 -0.308573 -0.280039 -0.259358 -0.254832 -0.251419 -0.232089 -0.230437 -0.221347 -0.198798 -0.050033 -0.042203 -0.030879 -0.014196 0.008316 0.024515 0.072449 0.082097 0.095940 0.100113 0.102209 0.115548 0.128798 0.131367 0.148631 0.152204 0.156903 0.171750 0.178979 0.187856 0.190700 0.219097 0.230282 0.244875 0.253907 0.263408 0.272836 0.278904 0.287309 0.291942 0.300365 0.305491 0.311865 0.324360 0.327202 0.341476 0.349641 0.357631 0.362217 0.376689 0.382179 0.389357 0.396827 0.407101 0.409778 0.421678 0.432509 0.459103 0.465160 0.477058 0.487840 0.496719 0.541088 0.580953 0.589406 0.594386 0.603407 0.605308 0.622233 0.636732 0.652857 0.688712 0.697221 0.704412 0.718186 0.745076 0.773472 0.796851 0.804553 0.817322 0.844458 0.859102 0.884686 0.900996 0.906874 0.921364 0.938730 0.954977 0.967283 1.011524 1.020952 1.066772 1.088471 1.102616 1.119992 1.123604 1.151693 1.191744 1.235376 1.277134 1.345056 1.352622 1.416251 1.484122 1.626067 1.699401 5.900856 5.907766 5.922697 8.637373 22.275226 22.378375 22.444074 22.540172 22.553213 22.588241 22.627800 22.669287 22.765826 31.418613 31.490155 41.463743 41.538620 217.507914 137.017171 29.118585 29.117551 22.047418 22.045029 15.959565 15.957499 15.958328 15.957570 15.954987 15.956245 15.955921 15.956220 15.954633 21.398290 20.479691 20.497494 20.497677 2.338133 2.556022 2.129776 2.014716 1.876557 2.226499 1.840027 1.629949 2.080128 1.794766 1.492370 1.663818 1.586613 1.572356 1.376309 1.621348 1.230271 1.402917 1.313113 1.348946 1.442648 1.316093 1.403604 1.440937 2.134464 1.968151 1.373004 1.642600 1.431847 1.377748 1.506852 2.359093 2.285427 2.318214 2.038810 1.436565 2.237586 1.603130 1.888517 1.378396 2.447435 2.408392 2.408705 1.428213 1.542580 2.060939 1.452519 1.650252 1.233686 1.408603 1.176860 1.458816 1.588183 1.530782 1.280830 1.384149 1.397962 2.146165 1.649333 1.026114 1.423651 1.216840 1.157329 1.229421 1.368850 1.516759 1.659030 1.459076 1.644066 2.167115 1.665476 1.718874 1.366168 1.811114 1.656990 1.688432 1.742978 2.062816 1.716171 1.596705 1.877359 2.067522 2.123088 1.828492 2.273869 2.262686 1.708242 1.855861 2.054321 3.026826 2.202276 2.552307 2.111481 2.389333 2.388610 2.486690 3.107773 2.078181 1.989047 2.893098 2.979511 3.067270 2.859440 2.718991 2.664700 2.670864 2.973353 2.688947 2.974175 2.862468 2.829410 2.959864 2.907069 2.952570 3.077335 2.922240 2.891377 2.982763 2.866937 2.860909 2.665456 2.751100 2.763525 2.659574 2.790001 2.578007 2.728159 2.704434 2.914944 3.644178 3.621695 3.328515 5.195755 4.978879 16.522032 16.538388 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-0.00699 -0.03482 0.11468 -0.04584 -0.01636 0.02838 -0.02289 0.00668 -0.05396 0.01384 -0.00604 -0.00837 0.02925 -0.01705 0.05669 -0.02722 -0.05095 0.02482 -0.00850 0.01061 -0.02211 -0.06281 0.00321 0.07478 0.05856 0.04898 0.08512 0.00990 -0.14353 0.00362 -0.04068 -0.39312 0.08059 1.01613 1.04495 -0.85473 -0.19360 0.13217 0.36389 0.51427 -0.00109 0.07415 -0.30871 -0.36020 -0.30529 0.16496 -0.24314 0.04374 -0.03101 0.08630 -0.44344 -0.01160 0.11908 -0.09593 -0.11032 -0.22222 -0.50314 0.18814 -0.49383 -0.63513 -0.35759 -0.10930 0.02820 0.28132 -0.33437 -0.33554 0.22210 -0.14891 0.27824 -0.02446 0.11086 -0.24616 -0.04803 -0.14586 -0.08903 0.19087 0.10896 0.12200 -0.30185 0.23026 0.33608 0.22535 -0.06012 -0.15463 -0.49374 -0.03227 0.03740 0.78655 0.32480 0.88794 0.25580 -0.12767 -1.01875 1.30155 -0.88678 0.08117 -0.65653 1.35017 0.28724 -0.82979 -0.75771 0.68876 0.10469 -0.16250 -0.83494 -0.43031 -0.23029 0.26402 -0.17956 0.29016 0.10013 0.18621 -0.39673 -0.13239 -0.22631 0.06174 -0.42191 -0.03349 -0.24943 0.62289 0.34389 -0.13889 0.07653 -0.25315 0.01413 -0.02806 -0.00971 0.00120 -0.03329 0.00629 -0.01680 -0.00774 -0.00158 -0.04806 -0.00589 -0.01751 -0.00580 -0.00543 0.01190 -0.00207 -0.01679 -0.00035 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74383 1.22404 0.97384 1.01270 1.08025 0.92893 1.79601 1.79616 1.79526 0.22839 0.22839 0.22832 0.83181 0.83340 0.82346 0.85219 0.86510 0.82557 1.13262 0.85906 0.97193 0.92408 0.98881 1.23926 1.10503 0.24077 0.38158 0.35024 1.13251 0.85921 0.97253 0.85717 1.29592 1.02446 1.06478 0.44484 0.24838 0.37483 1.15909 0.83119 0.81835 0.74568 0.97171 1.02492 1.13387 0.16264 0.22854 0.41123 1.15937 0.83094 0.84174 0.75615 0.89146 0.96014 1.16160 0.15871 0.20380 0.39720 1.17441 0.81412 0.76787 0.30079 0.81278 0.92662 0.82469 -0.07300 -0.13120 0.11124 1.17434 0.81414 0.74717 0.54335 0.90669 0.89035 0.83136 0.10950 0.17020 0.25219 1.17435 0.81411 0.75180 0.54915 0.93654 0.89157 0.79809 0.09120 0.14749 0.18795 1.17442 0.81417 0.75713 0.51309 0.91071 0.89833 0.79325 0.06670 0.09509 0.17373 1.17443 0.81413 0.75646 0.53244 0.90268 0.90376 0.79401 -0.02338 0.13660 0.21982 1.17444 0.81415 0.75386 0.58078 0.86227 0.90163 0.82065 0.11063 0.08626 0.12309 1.17440 0.81420 0.75365 0.52726 0.92444 0.87961 0.80478 0.14409 0.03117 0.20301 1.17448 0.81442 0.79570 0.13300 0.83737 0.84628 0.81053 0.09601 0.05814 0.12772 1.17445 0.81416 0.73747 0.75427 0.88083 0.86199 0.85161 0.20412 0.13712 0.14681 0.51571 0.26925 0.50598 0.18945 0.49830 0.20911 0.50547 0.24270 0.50996 0.24612 0.51596 0.25734 0.51559 0.25755 0.51557 0.25469 0.50751 0.22578 0.50663 0.21125 0.49421 0.20362 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O O N N C C C C C C C C C H H H H H H H H H H H -0.067647 -0.193386 -0.274619 -0.487235 -0.361111 0.471667 -0.439275 -0.342229 -0.196628 -0.210928 -0.227768 -0.256602 0.306359 -0.562851 0.215043 0.304564 0.292597 0.251831 0.243924 0.226701 0.226865 0.229736 0.266715 0.282119 0.302160 0.00000 -6.30166400e-01 9.22524031e-01 -2.35817771e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6017 2.3448 -0.5994 2.9022 -90.9045 -86.5914 -89.4587 -7.7780 -6.7592 6.6791 -1.9196 2.3934 -0.4738 -7.7780 -6.7592 6.6791 -235.5605 -86.6425 -52.5676 -71.7000 -78.3323 -72.9834 -44.8052 -26.0019 -12.1717 -13.5386 -6519.5635 -683.9917 -393.4149 -678.5693 -471.0476 -366.7775 -70.7928 -396.1678 -84.8425 -1211.3987 -1150.1362 -161.9049 -25.8892 -121.2061 -88.6281 0 -1068.6717732 4.796E-9 4.44E-5 -1.4272069,1.7794666,-0.3522596,-5.7827469,-5.025317,4.9657679 C01 [X(C9H11Cl1N2O2)] -0.6301664 0.922524 -0.2358178 @ 0.000045624 0.000044331 0.000069375 0.000039506 -0.000021035 -0.000063026 -0.000013023 0.000154365 0.000073927 0.000042897 0.000030612 0.000053322 -0.000023465 0.000041974 -0.000046339 -0.000054482 -0.000043559 -0.000058143 0.000034558 0.000035914 0.000025426 -0.000004796 0.000011938 0.000012981 -0.000013287 -0.000019926 -0.000007622 0.000018844 -0.000012761 -0.000003318 -0.000034789 0.000034433 0.000046921 -0.000001518 0.000030190 0.000010087 0.000022282 -0.000183016 -0.000075182 -0.000085331 -0.000123629 -0.000089523 -0.000008656 -0.000009042 -0.000009316 0.000004837 0.000006105 -0.000006911 -0.000027700 -0.000006451 0.000006392 -0.000001264 -0.000002796 0.000004272 0.000017070 -0.000003420 0.000006568 -0.000000801 0.000000711 0.000000748 -0.000006039 0.000010689 -0.000003029 0.000002614 0.000003909 0.000000203 0.000010808 0.000023439 0.000011924 0.000019624 0.000013547 0.000008563 0.000016488 -0.000016521 0.000031699 203.5614999999999 AuxInfo=1/0/N:12,9,10,7,8,14,11,6,13,1,4,5,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,13.1/rA:25ClOO1NNC3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;s2;s4;s6;s6;s7;s8;s2;s9s10;s3s4s5;s1s11;s7;s8;s4;s11;s11;s9;s10;s12;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000254586 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H11ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 203.5614999999999 0 1 AuxInfo=1/0/N:12,9,10,7,8,14,11,6,13,1,4,5,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,13.1/rA:25ClOO1NNC3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;s2;s4;s6;s6;s7;s8;s2;s9s10;s3s4s5;s1s11;s7;s8;s4;s11;s11;s9;s10;s12;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13096.inp" -scrdir="/scratch/" chk=000254586-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 000254586 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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 2 2 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 (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| 0.000182 0.000055 0.044964 0.015349 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.249866e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 913.9721743183 170 392 170 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.5614999999999 AuxInfo=1/0/N:12,9,10,7,8,14,11,6,13,1,4,5,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,13.1/rA:25ClOO1NNC3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;s2;s4;s6;s6;s7;s8;s2;s9s10;s3s4s5;s1s11;s7;s8;s4;s11;s11;s9;s10;s12;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.277375 0.000000 5.610333 2.789855 0.000000 6.046140 3.629003 2.371997 0.000000 3.826344 1.449206 2.344538 2.340608 0.000000 7.389378 4.935455 3.014699 1.425994 3.716406 0.000000 8.271073 6.053781 4.412742 2.429183 4.730639 1.421667 0.000000 8.067375 5.438618 2.931266 2.503706 4.444863 1.420397 2.457829 0.000000 9.613234 7.346400 5.410342 3.731256 6.060813 2.455569 1.409214 2.837331 0.000000 9.437744 6.849768 4.292649 3.772703 5.838425 2.442465 2.813355 1.411836 2.438385 0.000000 2.830877 1.486019 3.159079 4.496043 2.413553 5.680809 6.883193 5.974996 8.106568 7.354443 0.000000 10.147055 7.698908 5.371326 4.264520 6.537097 2.840149 2.448779 2.463575 1.414378 1.413587 8.321019 0.000000 5.127561 2.435154 1.262420 1.400780 1.418972 2.536988 3.770059 3.061367 4.981882 4.468362 3.190529 5.273482 0.000000 1.890290 2.525221 4.126333 4.984182 2.934202 6.185306 7.234102 6.632511 8.480390 7.974331 1.518994 8.816031 3.905266 0.000000 8.043148 6.081200 4.920163 2.638709 4.705188 2.187942 1.098403 3.453576 2.174243 3.911752 7.007396 3.441645 4.036334 7.230321 0.000000 7.664466 4.937908 2.210486 2.749216 4.174999 2.176015 3.444005 1.091285 3.928548 2.187772 5.325966 3.456502 2.767671 6.121098 4.351610 0.000000 5.904344 3.818947 3.247975 1.022754 2.448703 2.073971 2.524624 3.377747 3.931024 4.516297 4.817414 4.751337 2.081723 5.127406 2.283140 3.750914 0.000000 3.812624 2.115387 2.544955 4.312157 2.691570 5.296991 6.595634 5.352763 7.705708 6.678025 1.107729 7.750425 2.960172 2.157587 6.885942 4.590373 4.846626 0.000000 2.991098 2.030810 3.933573 5.422415 3.301878 6.608349 7.835694 6.839651 9.056233 8.214494 1.102316 9.232619 4.085492 2.187431 7.961050 6.117339 5.735158 1.809025 0.000000 10.351108 8.222327 6.444274 4.597599 6.893312 3.444428 2.169176 3.932903 1.095603 3.435718 9.029474 2.182206 5.919381 9.322813 2.492817 5.024089 4.610763 8.688413 9.991813 0.000000 10.065566 7.424808 4.717238 4.661812 6.547865 3.430835 3.909216 2.164528 3.433279 1.095876 7.804132 2.177197 5.142424 8.496107 5.007617 2.507425 5.487673 7.016523 8.604337 4.345150 0.000000 11.221106 8.776797 6.384590 5.359386 7.628196 3.935124 3.441960 3.454131 2.182869 2.183699 9.369320 1.094980 6.352283 9.860836 4.346370 4.361287 5.825536 8.757755 10.274040 2.519698 2.514467 0.000000 2.433475 3.470344 4.745868 5.842726 3.935460 6.938031 8.024771 7.238055 9.202346 8.527301 2.169820 9.434948 4.733585 1.100926 8.092695 6.648734 6.071552 2.490799 2.568710 10.068381 8.953211 10.443837 0.000000 2.429146 2.783809 3.911152 4.354795 2.607741 5.507147 6.448302 6.059855 7.682790 7.358495 2.178658 8.091314 3.493683 1.099704 6.403583 5.689962 4.434277 2.555506 3.102579 8.476950 7.953971 9.128072 1.812607 0.000000 3.839024 2.028855 3.258541 2.555179 1.025718 3.977549 4.735795 4.953430 6.129950 6.294955 3.147231 6.806852 2.147773 3.416489 4.476937 4.868748 2.233787 3.626821 3.934621 6.842943 7.110160 7.899938 4.491283 3.014227 0.000000 C9H11ClN2O2 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 0 203.5614999999999 AuxInfo=1/0/N:12,9,10,7,8,14,11,6,13,1,4,5,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,13.1/rA:25ClOO1NNC3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;s2;s4;s6;s6;s7;s8;s2;s9s10;s3s4s5;s1s11;s7;s8;s4;s11;s11;s9;s10;s12;s14;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.9300328 0.1968006 0.1869996 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 30707 LenC2= 5299 LenP2D= 17467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 8.90D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 159 159 160 160 160 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1068.41335183538 -1068.21926644944 0.194085385945 -1068.58766276067 -0.368396311230 -1068.64472445963 -0.057061698966 -1068.66852440637 -0.023799946741 -1068.67137556333 -0.002851156954 -1068.67168088208 -0.000305318754 -1068.67171527665 -0.000034394569 -1068.67171768015 -0.000002403496 -1068.67176138824 -0.000043708090 -1068.67176128095 0.000000107289 -1068.67176159449 -0.000000313541 -1068.67176168478 -0.000000090292 -1068.67176171612 -0.000000031341 -1068.67176171763 -0.000000001506 -1068.67176171768 -0.000000000055 -1068.67176171769 -0.000000000004 -1068.67176172 17 1.064482551730e+03 -4.342239727632e+03 1.295113239866e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 939524096 MDV= 833776097 LenX= 833776097 LenY= 833746756 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147968. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.18D-15 1.28D-09 XBig12= 3.46D+02 1.38D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.18D-15 1.28D-09 XBig12= 8.15D+01 1.83D+00. 75 vectors produced by pass 2 Test12= 8.18D-15 1.28D-09 XBig12= 3.33D-01 7.41D-02. 75 vectors produced by pass 3 Test12= 8.18D-15 1.28D-09 XBig12= 1.12D-04 1.28D-03. 57 vectors produced by pass 4 Test12= 8.18D-15 1.28D-09 XBig12= 2.68D-08 2.52D-05. 8 vectors produced by pass 5 Test12= 8.18D-15 1.28D-09 XBig12= 2.92D-12 1.37D-07. 2 vectors produced by pass 6 Test12= 8.18D-15 1.28D-09 XBig12= 1.01D-15 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 7.27D-15 Solved reduced A of dimension 367 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.076 0.517 124.921 -15.474 9.567 68.126 317.887 -3.761 265.831 -39.154 27.201 107.306 (Enter /mnt/data/applications/G09/g09/l716.exe) PT970.800S 2018-02-14T04:12:06.000+01:00 -100.68802 -18.82026 -18.74769 -14.07600 -14.05579 -10.04455 -9.96343 -9.96337 -9.96271 -9.91580 -9.91363 -9.90926 -9.90616 -9.90316 -9.16668 -6.99248 -6.97878 -6.97864 -1.01003 -0.95974 -0.88089 -0.80707 -0.77468 -0.76409 -0.68693 -0.68110 -0.66711 -0.60063 -0.57225 -0.55715 -0.54474 -0.51762 -0.49356 -0.46697 -0.44887 -0.44047 -0.41972 -0.40325 -0.40102 -0.39230 -0.38142 -0.37010 -0.36717 -0.35952 -0.34004 -0.32807 -0.32388 -0.30858 -0.28004 -0.25936 -0.25482 -0.25142 -0.23209 -0.23044 -0.22135 -0.19880 -0.05003 -0.04221 -0.03088 -0.01420 0.00832 0.02452 0.07244 0.08210 0.09593 0.10011 0.10221 0.11554 0.12880 0.13136 0.14862 0.15221 0.15690 0.17174 0.17898 0.18785 0.19070 0.21909 0.23026 0.24489 0.25391 0.26342 0.27281 0.27889 0.28730 0.29194 0.30043 0.30548 0.31186 0.32435 0.32716 0.34148 0.34965 0.35764 0.36224 0.37668 0.38217 0.38934 0.39677 0.40707 0.40975 0.42169 0.43251 0.45909 0.46518 0.47703 0.48787 0.49672 0.54106 0.58098 0.58944 0.59439 0.60340 0.60530 0.62222 0.63671 0.65286 0.68874 0.69722 0.70443 0.71821 0.74507 0.77351 0.79679 0.80456 0.81732 0.84447 0.85908 0.88470 0.90099 0.90686 0.92137 0.93874 0.95500 0.96727 1.01152 1.02093 1.06676 1.08847 1.10262 1.11999 1.12362 1.15170 1.19175 1.23537 1.27713 1.34504 1.35261 1.41626 1.48411 1.62607 1.69943 5.90090 5.90775 5.92271 8.63739 22.27522 22.37837 22.44408 22.54017 22.55321 22.58824 22.62779 22.66928 22.76582 31.41861 31.49015 41.46373 41.53862 217.50792 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O O N N C C C C C C C C C H H H H H H H H H H H -0.067648 -0.193405 -0.274649 -0.487318 -0.361082 0.471651 -0.439264 -0.342345 -0.196624 -0.210955 -0.227633 -0.256524 0.306423 -0.562878 0.215027 0.304620 0.292607 0.251811 0.243898 0.226709 0.226886 0.229703 0.266707 0.282118 0.302166 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 Cl O O N N C C C C C C C C C -0.067648 -0.193405 -0.274649 -0.194711 -0.058916 0.471651 -0.224238 -0.037725 0.030085 0.015931 0.268076 -0.026821 0.306423 -0.014053 0.00000 -5.53324816e-01 -8.98863574e-01 4.35512518e-01 2.04075651e+02 5.16884901e-01 1.24921166e+02 -1.54737387e+01 9.56743041e+00 6.81263883e+01 -5.2937 -0.0027 -0.0024 -0.0006 4.4091 10.8093 24.2172 29.5401 46.8313 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.2230 28.6002 46.3507 69.5029 87.1524 97.4653 168.1951 221.2606 228.6431 290.1757 302.8069 341.8002 369.5148 407.3821 426.7578 506.3289 522.9185 583.3007 597.3365 613.7694 614.7975 691.7354 695.6859 750.4359 765.1492 773.9963 826.4279 839.6155 912.3832 913.6908 958.3603 970.5053 982.9842 989.8680 998.1104 1023.3261 1040.0042 1077.0174 1090.8709 1172.5039 1173.4841 1179.5192 1189.2929 1220.6796 1258.9490 1296.5390 1320.0920 1348.1699 1382.3387 1407.5283 1427.6314 1433.0551 1438.8786 1486.1787 1516.4259 1602.0414 1615.8283 1645.1645 3002.0447 3059.6998 3100.8300 3106.0662 3132.5823 3143.1908 3144.5283 3165.9432 3195.3078 3491.8346 3521.8137 7.4539 6.1206 3.9823 5.7856 5.4762 6.1016 6.9524 3.1072 3.1184 4.5077 5.7665 6.7676 1.5456 2.9211 2.5291 2.6235 3.9573 1.3854 4.7729 5.4105 5.4045 10.5782 2.0008 5.3467 1.6844 3.4277 4.2883 1.2695 2.1930 1.4402 3.4923 1.3534 4.8326 2.7117 1.3065 2.6331 2.6280 2.4564 1.5941 1.0506 1.4303 2.1967 1.1123 1.1773 2.2332 1.1816 1.4284 1.2635 4.2027 1.5154 1.2870 1.7879 1.1019 2.3396 2.0871 5.4005 5.8976 5.2875 1.0629 1.0576 1.1009 1.0888 1.0866 1.1093 1.0932 1.0998 1.0950 1.0785 1.0758 0.0024 0.0029 0.0050 0.0165 0.0245 0.0342 0.1159 0.0896 0.0961 0.2236 0.3115 0.4658 0.1243 0.2856 0.2714 0.3963 0.6376 0.2777 1.0034 1.2009 1.2036 2.9822 0.5705 1.7740 0.5810 1.2099 1.7256 0.5273 1.0756 0.7084 1.8898 0.7511 2.7512 1.5655 0.7668 1.6246 1.6748 1.6788 1.1176 0.8510 1.1605 1.8007 0.9269 1.0336 2.0854 1.1703 1.4666 1.3531 4.7316 1.7689 1.5454 2.1633 1.3441 3.0446 2.8277 8.1663 9.0723 8.4317 5.6439 5.8336 6.2367 6.1892 6.2824 6.4572 6.3691 6.4948 6.5872 7.7476 7.8619 0.6022 1.8936 2.3144 5.4501 9.6361 1.1583 8.2314 2.6970 2.1140 7.0577 19.4490 10.6641 22.9040 0.0309 71.5320 74.3359 3.5342 109.2003 10.1089 18.6502 28.3764 26.1588 42.7312 17.3034 100.5916 4.4499 0.3359 0.1029 30.7623 18.5984 20.4144 0.1330 2.2526 12.9987 2.7764 1.9698 11.0824 26.8750 13.9213 0.6393 20.1833 202.9219 4.2068 3.2929 52.4762 29.0679 58.4529 1.3884 35.1124 142.6778 39.9413 131.6083 11.7157 69.4598 411.9171 46.0789 74.3619 123.1244 18.3618 14.3401 5.2965 17.5969 0.4028 9.5947 30.3843 23.6512 7.1123 16.4157 12.6204 17 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.21 -0.08 0.18 0.05 0.04 -0.12 0.03 0.03 -0.10 0.04 0.03 -0.16 0.03 0.05 -0.16 0.06 0.00 -0.05 0.06 0.00 -0.09 0.08 -0.03 0.11 0.08 -0.03 0.03 0.10 -0.06 0.22 0.01 0.06 -0.11 0.10 -0.06 0.19 0.04 0.03 -0.14 -0.14 0.09 0.00 0.05 0.02 -0.21 0.07 -0.02 0.13 0.03 0.05 -0.25 0.02 0.13 -0.21 0.09 -0.03 -0.08 0.09 -0.03 0.00 0.11 -0.08 0.35 0.12 -0.08 0.28 -0.14 0.11 -0.01 -0.23 0.20 0.00 0.06 0.03 -0.11 0.16 0.15 0.07 -0.02 -0.18 -0.03 0.01 -0.09 -0.03 -0.06 -0.05 -0.07 -0.04 -0.13 0.01 -0.05 0.00 -0.03 -0.12 0.05 -0.18 0.04 -0.01 0.16 -0.10 0.10 -0.14 0.05 0.03 0.21 -0.06 -0.07 -0.07 -0.02 0.08 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