Gaussian 09 GINC-KIMIK2026 CBGUSER 000088527 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.12619999999993 0 1 AuxInfo=1/0/N:12,11,10,9,8,7,6,5,4,3,2,1/CRV:1.3,7.1/rA:24SOOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;;s2;s3s7;s1s7;s4s8;s5s9;s6s10;s7;s8;s9;s10;s11;s11;s2;s3;s12;s1;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31948.inp" -scrdir="/scratch/" chk=000088527.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000088527 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 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 (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 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 9 22 7 19 8 20 10 23 11 24 12 8 9 13 10 14 11 15 12 16 17 18 21 1.8384 1.3411 1.4275 0.9719 1.4278 0.972 1.4185 0.9727 1.4234 0.9724 1.2266 1.5477 1.5486 1.0984 1.5384 1.0956 1.5346 1.0948 1.5157 1.0941 1.0951 1.094 1.1039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 8 10 11 2 2 2 8 8 9 3 3 3 7 7 10 1 1 1 7 7 11 4 4 4 8 8 12 5 5 5 9 9 17 6 6 10 1 2 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 22 19 20 23 24 8 9 13 9 13 13 7 10 14 10 14 14 7 11 15 11 15 15 8 12 16 12 16 16 9 17 18 17 18 18 10 21 21 96.5589 107.6747 107.6252 107.7364 107.465 110.5652 108.8807 105.4656 115.1415 108.0671 108.2518 108.2042 108.3122 106.0827 113.2059 110.7261 110.0124 112.1291 108.9209 104.868 111.5207 110.036 109.123 111.0889 104.4524 109.0583 113.1501 111.3116 107.4634 110.0839 107.8294 107.4086 111.968 111.5188 107.8465 124.75 120.3259 114.9221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 19 19 19 20 20 20 23 23 23 24 24 24 2 2 2 9 9 9 13 13 13 2 2 2 8 8 8 13 13 13 3 3 3 7 7 7 14 14 14 1 1 1 7 7 7 15 15 15 4 4 8 8 16 16 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 9 9 9 7 7 7 8 8 8 10 10 10 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 7 11 15 8 9 13 7 10 14 8 12 16 9 17 18 3 10 14 3 10 14 3 10 14 1 11 15 1 11 15 1 11 15 4 12 16 4 12 16 4 12 16 5 17 18 5 17 18 5 17 18 6 21 6 21 6 21 175.5643 -60.5166 56.1827 64.5862 -167.9767 -51.9964 69.4967 -167.4264 -49.3545 -170.5377 67.1505 -47.4893 58.8468 -178.7413 -62.7504 -56.8247 -176.8814 59.0394 179.2663 59.2097 -64.8695 58.1344 -61.9223 173.9985 57.6642 -64.7906 173.9686 -177.5432 60.002 -61.2388 -56.5117 -178.9665 59.7926 -58.8904 58.2265 179.3668 61.1046 178.2215 -60.6381 -174.4274 -57.3105 63.8299 53.7012 -66.2338 172.8177 177.9802 58.0452 -62.9033 -60.2491 179.8159 58.8673 3.5888 -175.8926 -117.3627 63.1558 119.3472 -60.1343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 144 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 24 24 24 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= 5050 NPrTT= 25040 LenC2= 4683 LenP2D= 15762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.07D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00262 0.00293 0.00437 0.00480 0.00839 0.01004 0.01130 0.01213 0.01522 0.03917 0.04061 0.04115 0.04311 0.04878 0.05025 0.05125 0.05256 0.05570 0.05826 0.05844 0.07208 0.07473 0.07739 0.08028 0.11821 0.13496 0.14105 0.15395 0.15979 0.16117 0.16182 0.16462 0.17079 0.17665 0.18133 0.18822 0.18944 0.19775 0.20087 0.21109 0.21813 0.22394 0.22909 0.26196 0.27805 0.28291 0.29102 0.30446 0.32003 0.32999 0.33935 0.34136 0.34232 0.34269 0.34445 0.34637 0.39930 0.41269 0.42036 0.44890 0.51300 0.52184 0.52716 0.53075 0.89948 RFO step: Lambda=-6.37640163D-07. 1 2 3 0.00278900 0.00000526 0.00000000 0.00000250 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.63216 2.62816 2.78809 1.88263 2.76827 1.87914 2.73859 1.88923 2.78046 1.87347 2.36852 2.91589 2.92176 2.09342 2.92172 2.10185 2.91524 2.08580 2.89878 2.10304 2.08107 2.09850 2.10182 1.62773 1.87274 1.86628 1.86752 1.91396 1.79907 1.95042 1.92650 2.02204 1.87341 1.88964 1.89910 1.86642 1.90998 1.97544 1.90614 1.90574 1.85395 1.91717 1.85873 1.97716 1.90175 1.94902 1.96763 1.92911 1.89116 1.90623 1.89034 1.87674 1.97348 1.83183 1.92170 1.92040 1.91330 1.90069 2.10542 2.13619 2.04156 -2.54342 -0.39901 1.71434 -3.11112 -0.92809 1.17586 0.76600 2.90545 -1.31557 2.02704 -0.11188 -2.16417 1.17983 -3.00995 -0.96695 -1.03133 -3.10357 1.05264 3.11616 1.04392 -1.08306 1.00296 -1.06929 3.08692 1.06303 -1.04309 3.05923 3.11642 1.01030 -1.17057 -1.06230 3.11477 0.93391 -1.47085 0.68084 2.71989 0.62020 2.77189 -1.47224 2.74740 -1.38409 0.65496 0.85036 -1.19155 3.00178 2.92029 0.87838 -1.21147 -1.20778 3.03350 0.94365 -0.03271 3.11499 -2.20711 0.94059 2.02843 -1.10706 0.00006 -0.00005 0.00021 0.00011 -0.00004 0.00002 -0.00017 -0.00012 0.00008 -0.00001 0.00003 -0.00003 0.00000 -0.00007 0.00005 -0.00005 -0.00009 0.00007 -0.00009 0.00008 0.00004 -0.00002 -0.00005 -0.00002 0.00005 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00004 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00005 -0.00003 0.00008 -0.00001 -0.00005 0.00000 0.00000 -0.00002 -0.00004 -0.00006 0.00002 0.00013 -0.00002 -0.00003 -0.00009 0.00000 0.00002 0.00007 0.00005 -0.00005 -0.00002 -0.00002 0.00004 -0.00002 0.00002 -0.00003 0.00003 -0.00001 0.00002 0.00000 -0.00001 -0.00005 0.00005 -0.00005 0.00001 -0.00003 0.00000 -0.00005 -0.00002 0.00000 0.00001 0.00001 0.00003 0.00004 0.00001 0.00003 0.00004 0.00004 0.00000 0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00002 -0.00007 -0.00005 -0.00007 0.00003 0.00004 0.00002 0.00001 0.00003 0.00001 -0.00003 0.00001 -0.00003 0.00001 -0.00005 -0.00001 -0.00037 -0.00006 0.00009 -0.00016 -0.00009 0.00012 0.00025 0.00017 -0.00005 0.00000 0.00001 0.00008 0.00016 0.00003 0.00017 0.00005 0.00000 0.00000 0.00005 -0.00013 -0.00004 -0.00002 -0.00007 0.00045 0.00012 -0.00050 -0.00030 -0.00001 -0.00014 0.00011 0.00015 -0.00003 -0.00005 -0.00003 -0.00007 0.00009 0.00012 -0.00012 0.00002 -0.00003 0.00016 -0.00005 0.00013 0.00024 -0.00016 -0.00031 0.00023 -0.00018 -0.00020 -0.00002 0.00003 0.00014 -0.00027 0.00005 0.00017 0.00002 0.00007 -0.00003 -0.00024 0.00007 0.00017 -0.00203 -0.00166 -0.00199 -0.00123 -0.00129 -0.00116 -0.00205 -0.00218 -0.00210 -0.00095 -0.00096 -0.00091 -0.00059 -0.00069 -0.00061 0.00187 0.00188 0.00199 0.00185 0.00186 0.00197 0.00195 0.00196 0.00207 0.00091 0.00071 0.00107 0.00080 0.00060 0.00095 0.00069 0.00049 0.00084 -0.00006 -0.00014 0.00003 -0.00017 -0.00025 -0.00007 -0.00024 -0.00032 -0.00015 0.00047 0.00056 0.00055 0.00080 0.00090 0.00088 0.00053 0.00063 0.00061 0.00053 0.00068 0.00037 0.00052 0.00027 0.00042 0.00004 -0.00018 0.00038 0.00023 0.00009 0.00006 -0.00027 -0.00013 0.00017 -0.00001 0.00006 0.00000 -0.00025 -0.00018 0.00001 -0.00017 -0.00020 0.00021 -0.00019 0.00032 0.00011 -0.00005 -0.00020 -0.00043 0.00027 0.00018 -0.00024 -0.00005 0.00006 -0.00028 0.00030 -0.00029 0.00015 0.00009 -0.00014 -0.00011 0.00005 -0.00001 0.00057 -0.00039 0.00037 0.00035 -0.00047 0.00034 -0.00017 -0.00042 -0.00037 -0.00033 0.00003 0.00089 0.00011 -0.00034 -0.00022 -0.00009 -0.00016 0.00050 0.00024 -0.00028 -0.00016 -0.00015 0.00030 0.00013 0.00097 0.00037 0.00300 0.00253 0.00266 -0.00093 -0.00108 -0.00157 0.00344 0.00279 0.00338 -0.00175 -0.00133 -0.00179 0.00169 0.00192 0.00201 0.00216 0.00239 0.00248 0.00212 0.00236 0.00244 -0.00043 -0.00131 -0.00087 -0.00076 -0.00164 -0.00120 -0.00069 -0.00157 -0.00113 -0.00355 -0.00359 -0.00344 -0.00380 -0.00384 -0.00369 -0.00335 -0.00338 -0.00324 -0.00081 -0.00089 -0.00100 0.00011 0.00004 -0.00007 -0.00019 -0.00027 -0.00037 -0.00269 -0.00206 -0.00261 -0.00199 -0.00304 -0.00241 -0.00033 -0.00025 0.00048 0.00006 0.00000 0.00018 -0.00002 0.00003 0.00011 -0.00001 0.00007 0.00008 -0.00009 -0.00015 0.00018 -0.00012 -0.00020 0.00021 -0.00014 0.00019 0.00008 -0.00008 -0.00026 0.00002 0.00040 -0.00031 -0.00054 -0.00006 -0.00008 -0.00017 0.00045 -0.00031 0.00010 0.00005 -0.00021 -0.00002 0.00018 -0.00013 0.00059 -0.00041 0.00053 0.00030 -0.00034 0.00058 -0.00033 -0.00074 -0.00014 -0.00051 -0.00017 0.00087 0.00014 -0.00020 -0.00049 -0.00004 0.00001 0.00052 0.00031 -0.00031 -0.00040 -0.00008 0.00048 -0.00191 -0.00070 -0.00162 0.00176 0.00124 0.00150 -0.00298 -0.00327 -0.00367 0.00249 0.00183 0.00246 -0.00234 -0.00201 -0.00240 0.00356 0.00381 0.00399 0.00401 0.00425 0.00444 0.00407 0.00432 0.00451 0.00048 -0.00060 0.00020 0.00004 -0.00104 -0.00025 -0.00001 -0.00109 -0.00029 -0.00362 -0.00373 -0.00341 -0.00397 -0.00408 -0.00376 -0.00359 -0.00371 -0.00339 -0.00034 -0.00032 -0.00045 0.00092 0.00094 0.00081 0.00034 0.00036 0.00024 -0.00215 -0.00138 -0.00224 -0.00146 -0.00276 -0.00199 3.63182 2.62792 2.78857 1.88269 2.76828 1.87932 2.73856 1.88926 2.78057 1.87346 2.36859 2.91597 2.92167 2.09327 2.92190 2.10173 2.91504 2.08602 2.89865 2.10323 2.08115 2.09843 2.10155 1.62775 1.87314 1.86596 1.86698 1.91390 1.79899 1.95025 1.92695 2.02172 1.87351 1.88969 1.89889 1.86640 1.91016 1.97531 1.90674 1.90533 1.85448 1.91747 1.85839 1.97773 1.90142 1.94828 1.96749 1.92860 1.89098 1.90710 1.89048 1.87655 1.97298 1.83179 1.92171 1.92092 1.91362 1.90038 2.10502 2.13611 2.04204 -2.54533 -0.39971 1.71272 -3.10936 -0.92685 1.17736 0.76302 2.90218 -1.31924 2.02953 -0.11004 -2.16171 1.17749 -3.01196 -0.96935 -1.02777 -3.09976 1.05663 3.12017 1.04818 -1.07861 1.00703 -1.06497 3.09143 1.06352 -1.04369 3.05944 3.11645 1.00925 -1.17081 -1.06230 3.11368 0.93362 -1.47446 0.67711 2.71649 0.61623 2.76781 -1.47600 2.74381 -1.38780 0.65157 0.85001 -1.19188 3.00133 2.92120 0.87931 -1.21066 -1.20743 3.03387 0.94389 -0.03486 3.11362 -2.20934 0.93913 2.02566 -1.10905 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000211 0.000048 0.009150 0.002788 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.374627e-06 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 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 9 22 7 19 8 20 10 23 11 24 12 8 9 13 10 14 11 15 12 16 17 18 21 1.9221 1.3908 1.4754 0.9962 1.4649 0.9944 1.4492 0.9997 1.4714 0.9914 1.2534 1.543 1.5461 1.1078 1.5461 1.1123 1.5427 1.1038 1.534 1.1129 1.1013 1.1105 1.1122 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 9 7 8 10 11 2 2 2 8 8 9 3 3 3 7 7 10 1 1 1 7 7 11 4 4 4 8 8 12 5 5 5 9 9 17 6 6 10 1 2 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 22 19 20 23 24 8 9 13 9 13 13 7 10 14 10 14 14 7 11 15 11 15 15 8 12 16 12 16 16 9 17 18 17 18 18 10 21 21 93.2619 107.3002 106.9297 107.0008 109.6616 103.0789 111.7506 110.3802 115.8541 107.3383 108.2684 108.8103 106.9378 109.434 113.1842 109.214 109.1909 106.2234 109.8457 106.4973 113.2826 108.9622 111.6704 112.7368 110.5297 108.3552 109.2189 108.3085 107.5295 113.0718 104.9563 110.1054 110.0307 109.6243 108.9016 120.6315 122.3947 116.9728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 22 22 22 19 19 19 20 20 20 23 23 23 24 24 24 2 2 2 9 9 9 13 13 13 2 2 2 8 8 8 13 13 13 3 3 3 7 7 7 14 14 14 1 1 1 7 7 7 15 15 15 4 4 8 8 16 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 9 9 9 7 7 7 8 8 8 10 10 10 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 7 11 15 8 9 13 7 10 14 8 12 16 9 17 18 3 10 14 3 10 14 3 10 14 1 11 15 1 11 15 1 11 15 4 12 16 4 12 16 4 12 16 5 17 18 5 17 18 5 17 18 6 21 6 21 6 -145.7273 -22.8617 98.2247 -178.2543 -53.1756 67.372 43.8886 166.47 -75.3766 116.1408 -6.41 -123.998 67.5993 -172.4573 -55.4022 -59.0908 -177.8215 60.3117 178.5429 59.8123 -62.0546 57.4651 -61.2655 176.8676 60.9072 -59.7647 175.2812 178.5575 57.8857 -67.0684 -60.8652 178.463 53.5089 -84.2733 39.0095 155.8385 35.5348 158.8176 -84.3534 157.4146 -79.3026 37.5264 48.7218 -68.2709 171.9896 167.32 50.3274 -69.4122 -69.2005 173.8069 54.0673 -1.874 178.476 -126.458 53.8921 116.2202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.12619999999993 AuxInfo=1/0/N:12,11,10,9,8,7,6,5,4,3,2,1/CRV:1.3,7.1/rA:24SOOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;;s2;s3s7;s1s7;s4s8;s5s9;s6s10;s7;s8;s9;s10;s11;s11;s2;s3;s12;s1;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.093594 0.000000 5.216859 2.805012 0.000000 5.014718 4.285426 2.823562 0.000000 2.986807 4.244172 5.773913 5.652538 0.000000 7.225163 5.883442 3.485691 2.595828 7.056641 0.000000 2.814743 1.427509 2.411369 3.004071 3.798365 4.829627 0.000000 4.246554 2.446503 1.427790 2.439163 4.431024 3.503964 1.547710 0.000000 1.838448 2.422085 3.826042 3.670748 2.425148 5.569905 1.548558 2.613418 0.000000 4.819802 3.822391 2.405350 1.418530 4.788611 2.433361 2.576563 1.538446 3.137121 0.000000 2.750390 2.973644 4.400247 4.688090 1.423402 6.046477 2.548849 3.109468 1.534620 3.743505 0.000000 6.300697 4.994101 2.908890 2.320063 5.900637 1.226608 3.931810 2.549025 4.556472 1.515675 4.879974 0.000000 2.951396 2.020012 2.623745 2.683460 4.579037 4.886886 1.098384 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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 1 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74101 1.22742 0.97661 1.00958 1.06918 0.88934 1.79468 1.79605 1.80706 0.21191 0.21093 0.21016 0.64917 0.67789 0.80517 0.47033 0.52353 0.85587 1.13229 0.85949 0.94249 0.91315 1.17385 1.01544 1.27490 0.41564 0.22840 0.46821 1.13230 0.85945 0.94431 0.91964 1.18308 1.04686 1.23022 0.42845 0.26772 0.40041 1.13228 0.85950 0.94277 0.91472 1.29767 1.14428 1.02539 0.46067 0.37775 0.25716 1.13231 0.85950 0.94650 0.89549 1.15427 1.07993 1.22771 0.40372 0.28127 0.41931 1.13256 0.85912 0.98455 0.84572 1.12832 0.99826 1.23972 0.23126 0.34484 0.37614 1.17438 0.81403 0.74018 0.55117 0.85545 0.81904 0.89499 0.05345 0.10439 0.03858 1.17438 0.81400 0.74379 0.56056 0.85051 0.77899 0.94585 0.06823 0.00078 0.21206 1.17433 0.81403 0.70947 0.77354 0.84839 0.89501 0.88122 0.13868 0.23077 0.20669 1.17433 0.81402 0.74883 0.54913 0.91846 0.90724 0.77910 0.04424 0.17191 0.02929 1.17434 0.81421 0.74318 0.57222 0.85466 0.84894 0.90990 0.17119 0.14167 0.08828 1.17462 0.81389 0.80072 0.44069 0.88461 0.71037 0.89953 0.05575 0.15516 0.17008 0.51521 0.19754 0.52110 0.23869 0.51931 0.18619 0.51961 0.26468 0.51343 0.20627 0.52524 0.28948 0.49752 0.15947 0.49932 0.16087 0.51851 0.32225 0.51155 0.38354 0.49585 0.14396 0.50136 0.16667 0.0167 2.9604 -1.1144 3.1632 -112.4929 -68.4963 -76.2307 0.1265 -5.2138 9.8387 -26.7529 17.2436 9.5093 0.1265 -5.2138 9.8387 51.4668 -10.0714 -32.9431 34.7310 12.2965 6.7920 41.5985 4.9356 -8.7188 -7.3908 -3133.7662 -514.9110 -445.2316 -34.5906 28.7798 -25.0485 56.0822 124.2244 33.7451 -588.8547 -494.1150 -167.1898 65.2345 3.0969 3.7499 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.12619999999993 AuxInfo=1/0/N:12,11,10,9,8,7,6,5,4,3,2,1/CRV:1.3,7.1/rA:24SOOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;;s2;s3s7;s1s7;s4s8;s5s9;s6s10;s7;s8;s9;s10;s11;s11;s2;s3;s12;s1;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.120992 0.000000 5.201294 2.731252 0.000000 4.689522 4.228007 3.129305 0.000000 3.091075 4.300695 5.933815 5.408810 0.000000 7.142463 5.730767 3.377915 2.695540 7.387809 0.000000 2.783041 1.475396 2.446329 2.841999 3.880187 4.711599 0.000000 4.248915 2.363906 1.464907 2.494517 4.568692 3.515161 1.543021 0.000000 1.922054 2.501589 3.866549 3.298228 2.514711 5.528280 1.546128 2.617661 0.000000 4.902435 3.787538 2.419936 1.449197 4.990848 2.425533 2.578719 1.546108 3.154857 0.000000 2.843834 3.038828 4.480143 4.352987 1.471356 6.169407 2.579910 3.137849 1.542678 3.760401 0.000000 6.391614 4.838949 2.654623 2.452027 6.355913 1.253368 3.874171 2.510961 4.648467 1.533970 5.094488 0.000000 2.920422 2.131283 2.639162 2.523055 4.668433 4.603356 1.107790 2.151028 2.165991 2.802258 3.515781 4.032510 0.000000 4.600094 2.589213 2.113597 3.404776 4.256641 4.094189 2.178905 1.112251 2.888389 2.181311 2.818573 2.911522 3.074619 0.000000 2.473350 3.439291 4.213248 2.726226 2.878105 5.154531 2.172066 2.921071 1.103760 2.881239 2.203560 4.409716 2.441700 3.340881 0.000000 4.934006 4.240084 3.343021 2.086726 4.395368 3.096692 3.016477 2.170246 3.069728 1.112879 3.338343 2.149401 3.451266 2.360700 2.660292 0.000000 3.093740 2.640330 4.472499 5.038039 2.052808 6.667779 2.759966 3.341848 2.180926 4.326307 1.101256 5.540846 3.785118 2.857879 3.106433 4.069329 0.000000 3.834466 3.530769 4.291421 4.121913 2.126350 5.570403 2.907044 2.891562 2.182595 3.265677 1.110480 4.434793 3.872265 2.362548 2.506854 2.638812 1.799514 0.000000 2.555363 0.996245 3.646059 4.781367 4.247596 6.554628 2.010847 3.243386 2.612806 4.549466 3.234429 5.713649 2.424377 3.497611 3.602468 4.940953 2.793606 3.978698 0.000000 5.035558 2.203150 0.994396 3.888214 5.989092 4.357667 2.471254 1.995784 3.968333 3.269569 4.546705 3.639860 2.708057 2.452548 4.531795 4.110285 4.322355 4.543944 3.077149 0.000000 6.917400 5.058982 2.875269 3.464041 6.536636 2.074055 4.327007 2.810255 5.102222 2.266678 5.252123 1.112235 4.700130 2.806008 5.017846 2.608036 5.562953 4.469558 6.004674 3.766372 0.000000 1.390764 3.890552 6.079652 5.568457 2.190852 7.948578 3.668642 4.954352 2.435717 5.579302 2.587591 7.077278 4.087845 5.028903 2.970846 5.354246 2.817624 3.651089 3.367143 5.927495 7.477063 0.000000 5.592044 4.920457 3.345828 0.999737 6.400650 2.095506 3.640335 3.101601 4.270989 1.986673 5.316434 2.333234 3.194862 4.031892 3.718768 2.745055 5.954919 5.025130 5.515870 4.179708 3.440063 6.535599 0.000000 3.454982 4.927815 6.259826 5.235774 0.991399 7.262568 4.236559 4.828493 2.771582 4.941726 2.032083 6.307424 4.908182 4.609430 2.738731 4.217552 2.887475 2.373794 4.925019 6.451667 6.567787 2.651197 6.214357 0.000000 1.3253621 0.4082016 0.3839937 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= 148 148 148 148 148 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5050 NPrTT= 25040 LenC2= 4681 LenP2D= 15739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.31D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 148 148 148 148 148 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1008.84407839384 -1008.78133780399 0.062740589849 -1009.06255609115 -0.281218287156 -1009.06751448729 -0.004958396145 -1009.10782835624 -0.040313868952 -1009.10925726028 -0.001428904040 -1009.10931854736 -0.000061287072 -1009.10933125687 -0.000012709514 -1009.10952504318 -0.000193786315 -1009.10952520226 -0.000000159074 -1009.10952540417 -0.000000201910 -1009.10952564087 -0.000000236697 -1009.10952568062 -0.000000039757 -1009.10952568203 -0.000000001408 -1009.10952568207 -0.000000000039 -1009.10952568207 -0.000000000004 -1009.10952568208 -0.000000000009 -1009.10952568 17 1.006259948573e+03 -4.132618831044e+03 1.241341733454e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.58616670e-03 1.16469210e+00 -4.38433446e-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 16 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.007621373 -0.037784401 0.013168553 -0.020001782 -0.000328456 -0.025510873 0.024149284 -0.012513029 0.009886564 -0.021161737 -0.026099790 0.025582613 -0.027781894 0.010805266 -0.005890966 0.027139178 -0.001244318 0.015386250 -0.003141177 0.015252675 0.029413821 -0.008023803 0.015683052 0.006204682 0.012138699 -0.001950367 -0.021510136 0.013586765 -0.004441837 -0.000239921 0.010630946 -0.008331070 -0.004449866 -0.015895141 0.006718036 -0.032730915 0.009213956 0.005730709 0.009491639 -0.007673622 0.012182501 -0.005646126 0.009284440 0.003907164 0.002472973 -0.012286559 0.010342971 -0.008528135 -0.003570440 -0.003710746 0.001449895 0.013972392 0.000244244 -0.005824942 0.004016865 -0.017346852 0.002549320 -0.001698849 -0.011316142 -0.013955695 -0.002677533 0.004418837 -0.012039479 -0.007188743 0.018243980 0.000297113 0.010833310 0.005628453 0.011190827 0.003756818 0.015909118 0.009232805 0.037784401 0.013969534 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1009.16041051125 -1009.16046851808 -0.000058006832 -1009.16046364250 0.000004875575 -1009.16046997578 -0.000006333274 -1009.16047021190 -0.000000236125 -1009.16047024562 -0.000000033723 -1009.16047024885 -0.000000003221 -1009.16047024888 -0.000000000032 -1009.16047024890 -0.000000000026 -1009.16047024890 -0.000000000001 -1009.16047025 10 1.005364461823e+03 -4.119929891252e+03 1.235627539341e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.088577 -18.797214 -18.792557 -18.778402 -18.773752 -18.771108 -10.013631 -9.983221 -9.979223 -9.975349 -9.973773 -9.957511 -7.690775 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22 H 1S 2S 23 H 1S 2S 24 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 1 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74102 1.22739 0.97706 1.00945 1.06417 0.90540 1.78976 1.80162 1.80507 0.21234 0.21081 0.21062 0.58874 0.73674 0.77627 0.39384 0.74824 0.86224 1.13232 0.85952 0.93838 0.92863 1.12027 1.14866 1.17481 0.34429 0.39757 0.43365 1.13233 0.85948 0.94168 0.92870 1.12550 0.99076 1.32685 0.41262 0.24053 0.50953 1.13232 0.85949 0.94210 0.91475 1.11580 1.33892 0.99386 0.36134 0.51827 0.28752 1.13238 0.85947 0.94804 0.91010 1.09742 1.08987 1.24268 0.39314 0.30613 0.45320 1.13259 0.85912 0.98220 0.86631 1.18035 0.94207 1.23148 0.30250 0.35270 0.34872 1.17445 0.81404 0.74177 0.55689 0.85907 0.79809 0.88490 0.03039 0.11685 0.09118 1.17444 0.81403 0.74379 0.55983 0.83325 0.78645 0.92828 0.03398 -0.00681 0.20003 1.17442 0.81403 0.71249 0.75363 0.82932 0.87788 0.87546 0.15124 0.19632 0.18078 1.17439 0.81406 0.74428 0.55629 0.90953 0.92613 0.74031 0.07494 0.19622 -0.00062 1.17441 0.81423 0.74083 0.59974 0.79641 0.87863 0.90712 0.13299 0.16837 0.10701 1.17469 0.81388 0.80387 0.46194 0.88032 0.62478 0.94865 0.06120 0.14589 0.14238 0.50931 0.20992 0.51519 0.26124 0.51098 0.16810 0.50949 0.27228 0.51102 0.22710 0.51483 0.28208 0.47142 0.17032 0.47278 0.15145 0.50914 0.29258 0.47811 0.36740 0.46702 0.16122 0.48667 0.16532 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 S O O O O O C C C C C C H H H H H H H H H H H H -0.060770 -0.478103 -0.467978 -0.464377 -0.432424 -0.198031 -0.067649 -0.067266 -0.565575 -0.135531 -0.319729 -0.057604 0.280774 0.223563 0.320922 0.218231 0.261883 0.203094 0.358259 0.375773 0.198282 0.154485 0.371768 0.348005 0.00000 -7.00085373e-01 9.20660869e-01 -6.62651862e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7794 2.3401 -1.6843 3.3881 -95.9129 -72.6691 -82.9418 0.2311 -4.0379 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0.000081563 -0.000012160 -0.000004624 0.000005142 -0.000072916 -0.000028112 -0.000017187 -0.000056818 -0.000116730 -0.000034579 0.000027778 -0.000019289 -0.000033805 0.000053816 0.000033914 -0.000021800 0.000071858 0.000032152 0.000003849 0.000000125 -0.000120251 0.000034400 -0.000026843 -0.000001045 -0.000020109 -0.000006591 184.12619999999993 AuxInfo=1/0/N:12,11,10,9,8,7,6,5,4,3,2,1/CRV:1.3,7.1/rA:24SOOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;;s2;s3s7;s1s7;s4s8;s5s9;s6s10;s7;s8;s9;s10;s11;s11;s2;s3;s12;s1;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000088527 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C6H12O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 184.12619999999993 0 1 AuxInfo=1/0/N:12,11,10,9,8,7,6,5,4,3,2,1/CRV:1.3,7.1/rA:24SOOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;;s2;s3s7;s1s7;s4s8;s5s9;s6s10;s7;s8;s9;s10;s11;s11;s2;s3;s12;s1;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-313.inp" -scrdir="/scratch/" chk=000088527-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 000088527 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 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 (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| 0.000439 0.000128 0.047898 0.018756 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.615658e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 869.7773988303 152 348 152 52 52 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 24 24 24 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 0 184.12619999999993 AuxInfo=1/0/N:12,11,10,9,8,7,6,5,4,3,2,1/CRV:1.3,7.1/rA:24SOOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;;s2;s3s7;s1s7;s4s8;s5s9;s6s10;s7;s8;s9;s10;s11;s11;s2;s3;s12;s1;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.120992 0.000000 5.201294 2.731252 0.000000 4.689522 4.228007 3.129305 0.000000 3.091075 4.300695 5.933815 5.408809 0.000000 7.142463 5.730767 3.377915 2.695540 7.387809 0.000000 2.783041 1.475397 2.446329 2.841998 3.880188 4.711599 0.000000 4.248915 2.363906 1.464907 2.494517 4.568692 3.515161 1.543021 0.000000 1.922054 2.501590 3.866549 3.298228 2.514711 5.528280 1.546129 2.617662 0.000000 4.902435 3.787539 2.419936 1.449196 4.990848 2.425534 2.578719 1.546109 3.154857 0.000000 2.843834 3.038828 4.480143 4.352988 1.471356 6.169408 2.579911 3.137850 1.542679 3.760402 0.000000 6.391614 4.838950 2.654622 2.452027 6.355913 1.253368 3.874170 2.510961 4.648468 1.533971 5.094489 0.000000 2.920422 2.131283 2.639162 2.523055 4.668434 4.603356 1.107789 2.151029 2.165991 2.802258 3.515781 4.032510 0.000000 4.600094 2.589214 2.113598 3.404776 4.256640 4.094189 2.178905 1.112252 2.888390 2.181312 2.818573 2.911523 3.074619 0.000000 2.473351 3.439291 4.213248 2.726226 2.878105 5.154531 2.172066 2.921071 1.103761 2.881238 2.203561 4.409716 2.441700 3.340881 0.000000 4.934006 4.240084 3.343021 2.086726 4.395367 3.096692 3.016477 2.170246 3.069728 1.112878 3.338344 2.149401 3.451267 2.360700 2.660291 0.000000 3.093740 2.640330 4.472498 5.038038 2.052808 6.667779 2.759966 3.341848 2.180926 4.326307 1.101256 5.540846 3.785117 2.857878 3.106432 4.069328 0.000000 3.834466 3.530769 4.291421 4.121913 2.126349 5.570404 2.907045 2.891562 2.182596 3.265677 1.110480 4.434794 3.872265 2.362548 2.506854 2.638812 1.799513 0.000000 2.555362 0.996245 3.646059 4.781366 4.247596 6.554628 2.010847 3.243385 2.612806 4.549466 3.234428 5.713648 2.424376 3.497611 3.602468 4.940952 2.793606 3.978698 0.000000 5.035558 2.203150 0.994396 3.888214 5.989092 4.357667 2.471254 1.995784 3.968334 3.269570 4.546705 3.639860 2.708057 2.452549 4.531796 4.110285 4.322355 4.543944 3.077149 0.000000 6.917400 5.058982 2.875268 3.464041 6.536635 2.074056 4.327006 2.810255 5.102222 2.266678 5.252123 1.112235 4.700130 2.806008 5.017845 2.608036 5.562952 4.469558 6.004674 3.766372 0.000000 1.390764 3.890553 6.079652 5.568456 2.190853 7.948578 3.668642 4.954352 2.435716 5.579302 2.587591 7.077278 4.087845 5.028903 2.970846 5.354246 2.817624 3.651089 3.367143 5.927496 7.477062 0.000000 5.592044 4.920457 3.345828 0.999736 6.400649 2.095506 3.640334 3.101601 4.270989 1.986672 5.316434 2.333234 3.194862 4.031893 3.718767 2.745055 5.954918 5.025129 5.515870 4.179708 3.440063 6.535598 0.000000 3.454982 4.927815 6.259826 5.235774 0.991399 7.262569 4.236559 4.828494 2.771582 4.941726 2.032083 6.307425 4.908183 4.609429 2.738731 4.217552 2.887475 2.373793 4.925019 6.451667 6.567787 2.651197 6.214356 0.000000 C6H12O5S 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 0 184.12619999999993 AuxInfo=1/0/N:12,11,10,9,8,7,6,5,4,3,2,1/CRV:1.3,7.1/rA:24SOOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;;s2;s3s7;s1s7;s4s8;s5s9;s6s10;s7;s8;s9;s10;s11;s11;s2;s3;s12;s1;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.3253619 0.4082015 0.3839936 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= 5050 NPrTT= 25040 LenC2= 4681 LenP2D= 15739. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 2.31D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 148 148 149 149 149 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1008.92829213787 -1008.86410490270 0.064187235170 -1009.11679185146 -0.252686948763 -1009.11447322805 0.002318623413 -1009.15501612549 -0.040542897440 -1009.16010373013 -0.005087604634 -1009.16034421474 -0.000240484616 -1009.16036750314 -0.000023288395 -1009.16056213825 -0.000194635114 -1009.16056190444 0.000000233813 -1009.16056249241 -0.000000587973 -1009.16056261465 -0.000000122240 -1009.16056267525 -0.000000060602 -1009.16056267693 -0.000000001677 -1009.16056267698 -0.000000000047 -1009.16056267697 0.000000000002 -1009.16056267698 -0.000000000003 -1009.16056268 17 1.005364059974e+03 -4.119929448322e+03 1.235627426841e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491704. IVT= 89986 IEndB= 89986 NGot= 939524096 MDV= 871823105 LenX= 871823105 LenY= 871799560 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= 11628 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408889. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.93D-15 1.33D-09 XBig12= 1.40D+02 4.43D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.93D-15 1.33D-09 XBig12= 3.99D+01 1.89D+00. 72 vectors produced by pass 2 Test12= 6.93D-15 1.33D-09 XBig12= 8.72D-02 3.06D-02. 72 vectors produced by pass 3 Test12= 6.93D-15 1.33D-09 XBig12= 5.49D-05 5.96D-04. 50 vectors produced by pass 4 Test12= 6.93D-15 1.33D-09 XBig12= 6.48D-09 9.57D-06. 3 vectors produced by pass 5 Test12= 6.93D-15 1.33D-09 XBig12= 5.94D-13 6.17D-08. 1 vectors produced by pass 6 Test12= 6.93D-15 1.33D-09 XBig12= 2.13D-16 1.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 342 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.361 1.393 85.351 4.251 3.498 85.142 196.577 0.896 140.849 -0.679 9.051 152.533 (Enter /mnt/data/applications/G09/g09/l716.exe) PT903S 2017-06-16T03:03:50.000+02:00 -88.08859 -18.79721 -18.79256 -18.77840 -18.77375 -18.77111 -10.01363 -9.98322 -9.97923 -9.97536 -9.97378 -9.95753 -7.69079 -5.71354 -5.70940 -5.69987 -0.99463 -0.96113 -0.95699 -0.94303 -0.93042 -0.75892 -0.71987 -0.66612 -0.64858 -0.58885 -0.55126 -0.53787 -0.50235 -0.48153 -0.46859 -0.46268 -0.45002 -0.42920 -0.41845 -0.40635 -0.38383 -0.38157 -0.37765 -0.36564 -0.34634 -0.31428 -0.30696 -0.30572 -0.30307 -0.29438 -0.25837 -0.24635 -0.24026 -0.23487 -0.23253 -0.21780 -0.09781 -0.02176 0.00338 0.02412 0.03817 0.03877 0.06370 0.06565 0.09464 0.09998 0.10834 0.11473 0.11931 0.13465 0.13812 0.15072 0.16545 0.17066 0.17776 0.19139 0.20582 0.23006 0.23536 0.26588 0.27293 0.29558 0.29595 0.32942 0.33384 0.34663 0.35708 0.37235 0.37864 0.39896 0.40618 0.42399 0.43378 0.45783 0.46383 0.48699 0.50394 0.51949 0.54926 0.57093 0.58949 0.61067 0.62107 0.62380 0.64953 0.66905 0.70930 0.72719 0.73303 0.76573 0.77383 0.78852 0.81215 0.82220 0.84370 0.85612 0.87836 0.89714 0.90141 0.93830 0.94628 0.95813 0.97057 0.99809 1.00241 1.04722 1.07013 1.10604 1.11897 1.13209 1.15768 1.19681 1.25269 1.27304 1.40162 1.60203 1.61834 1.69332 1.72098 1.74503 5.11949 5.14459 5.17645 7.36343 22.37919 22.45222 22.51834 22.57393 22.60093 22.62910 41.44727 41.46568 41.49986 41.50975 41.53886 191.59586 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 S O O O O O C C C C C C H H H H H H H H H H H H -0.060689 -0.478092 -0.467968 -0.464392 -0.432403 -0.198057 -0.067492 -0.067413 -0.565945 -0.135481 -0.319836 -0.057563 0.280739 0.223632 0.321023 0.218247 0.261956 0.203162 0.358257 0.375767 0.198279 0.154491 0.371762 0.348014 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O O O O C C C C C C 0.093802 -0.119834 -0.092201 -0.092631 -0.084389 -0.198057 0.213248 0.156219 -0.244922 0.082766 0.145282 0.140716 0.00000 6.28444078e-01 -8.67903659e-01 -7.92859186e-01 1.24360616e+02 1.39340187e+00 8.53507089e+01 4.25081503e+00 3.49789003e+00 8.51415220e+01 -13.9434 -0.0013 -0.0011 0.0029 7.4638 14.8675 42.9766 48.7305 72.5448 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 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 42.9301 48.6895 72.5219 110.8559 116.3820 132.2302 179.2673 201.3866 242.4587 253.2750 270.1128 293.5440 297.0447 312.7492 373.3360 415.6003 446.0852 452.8619 470.3936 475.4078 508.8544 633.7358 650.0569 682.6383 706.6528 803.3956 807.8018 871.4819 898.0998 955.0436 963.8700 967.8122 1013.2687 1036.3272 1060.4329 1084.3268 1109.6539 1143.4317 1198.5046 1208.4376 1224.0117 1239.8451 1281.1151 1295.2377 1318.1484 1322.4504 1338.8175 1344.8429 1364.0716 1372.4963 1380.0063 1382.2720 1459.1177 1627.9256 2375.7684 2937.4118 2953.6014 2966.1295 2971.9521 3013.9919 3048.9541 3101.6414 3421.0623 3468.2807 3519.2217 3556.6370 5.8575 6.7583 6.4662 6.0664 3.7125 4.3929 4.6817 6.8532 5.2620 3.2701 2.6285 3.1943 2.8592 2.4826 4.0240 1.2879 2.8392 1.2302 2.1615 1.1859 1.2406 3.7361 3.8605 3.3290 3.8192 1.2590 3.9952 3.2363 2.2923 2.4603 2.6032 2.5952 2.9832 4.1616 2.3298 2.6628 2.3882 1.2966 1.1332 1.5888 1.2521 1.2203 1.2054 1.2257 1.2366 1.2400 1.1950 1.2726 1.3529 1.2641 1.3898 1.5750 1.0747 8.5630 1.0371 1.0804 1.0821 1.0722 1.0872 1.0852 1.0862 1.0952 1.0646 1.0651 1.0649 1.0663 0.0064 0.0094 0.0200 0.0439 0.0296 0.0453 0.0886 0.1638 0.1823 0.1236 0.1130 0.1622 0.1486 0.1431 0.3305 0.1311 0.3329 0.1486 0.2818 0.1579 0.1893 0.8841 0.9612 0.9140 1.1237 0.4788 1.5360 1.4482 1.0894 1.3222 1.4249 1.4322 1.8046 2.6334 1.5436 1.8447 1.7326 0.9988 0.9590 1.3670 1.1052 1.1052 1.1656 1.2115 1.2660 1.2777 1.2620 1.3560 1.4832 1.4029 1.5595 1.7730 1.3481 13.3704 3.4489 5.4922 5.5620 5.5577 5.6576 5.8084 5.9491 6.2078 7.3409 7.5486 7.7709 7.9471 4.7405 1.0522 2.1664 3.7425 0.5738 0.2534 7.5010 8.1373 9.7544 21.2131 38.7505 14.1846 24.5231 10.5996 3.1735 35.4906 58.5420 127.9395 65.8443 106.5703 196.3621 22.8280 6.9608 17.2199 17.1943 21.2278 58.6699 8.4640 23.0066 35.8303 110.1786 5.9562 9.5800 75.0814 15.4174 37.3011 31.0636 14.9883 93.5999 13.1402 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