Gaussian 09 GINC-KIMIK2024 CBGUSER 000278334 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 206.17649999999992 0 1 AuxInfo=1/0/N:10,11,9,12,8,7,3,4,5,6,1,2/E:(1,2)(7,8,9,10)(11,12)/CRV:4.3,5.2,7.1,8.1,9.1,10.1/rA:19SSO1O1O1O1ON2CCCC3HHHHHHH/rB:;s1;s1;s2;s2;;s7;s1s2;s1;s2;s8s10s11;s9;s9;s10;s10;s11;s11;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-973.inp" -scrdir="/scratch/" chk=000278334.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278334 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 32 16 16 16 16 16 14 12 12 12 12 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 2 2 2 2 7 7 8 9 9 10 10 10 11 11 11 3 4 9 10 5 6 9 11 8 19 12 13 14 12 15 16 12 17 18 1.4409 1.4428 1.7647 1.7666 1.4457 1.4412 1.7613 1.7611 1.3884 1.0186 1.3055 1.1165 1.1177 1.4925 1.1211 1.1239 1.4944 1.1229 1.12 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 9 5 5 5 6 6 9 8 7 1 1 1 2 2 13 1 1 1 12 12 15 2 2 2 12 12 17 8 8 10 1 1 1 1 1 1 2 2 2 2 2 2 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 4 9 10 9 10 10 6 9 11 9 11 11 19 12 2 13 14 13 14 14 12 15 16 15 16 16 12 17 18 17 18 18 10 11 11 120.0709 108.6724 108.204 107.0688 109.558 101.7162 120.228 106.8842 108.9545 108.6942 108.3732 102.2256 102.4281 113.8147 117.2074 109.5772 109.2393 109.8435 109.4042 100.2246 112.271 110.753 112.5198 110.6705 109.254 100.8131 113.9521 110.898 112.5395 109.0291 109.1006 100.4526 116.7217 125.1238 118.1545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 10 10 10 3 3 3 4 4 4 9 9 9 5 5 5 6 6 6 11 11 11 5 5 5 6 6 6 9 9 9 19 7 7 1 1 15 15 16 16 2 2 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 7 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 12 12 12 12 12 12 12 12 12 12 12 12 12 12 2 13 14 2 13 14 2 13 14 12 15 16 12 15 16 12 15 16 1 13 14 1 13 14 1 13 14 12 17 18 12 17 18 12 17 18 12 10 11 8 11 8 11 8 11 8 10 8 10 8 10 133.9636 -100.0262 8.8583 -94.9615 31.0487 139.9332 19.9559 145.9662 -105.1493 -179.1947 56.5349 -55.4457 48.2269 -76.0435 171.9759 -64.8393 170.8904 58.9097 -80.8257 153.2956 44.1972 148.0173 22.1386 -86.9599 33.5735 -92.3051 158.5964 51.2804 -72.1903 176.1729 -176.2681 60.2613 -51.3755 -61.5889 174.9404 63.3036 179.3212 -179.1051 0.8669 -135.1887 44.8373 -10.8726 169.1534 99.2589 -80.7151 -156.3776 23.594 -31.8994 148.0722 76.9162 -103.1121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 114 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22007 LenC2= 4137 LenP2D= 13673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.64D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00158 0.00942 0.01279 0.02067 0.03013 0.03362 0.03759 0.04617 0.05209 0.05648 0.06055 0.06336 0.07376 0.07650 0.07953 0.08221 0.08934 0.09159 0.09326 0.09528 0.10344 0.10487 0.10849 0.12954 0.13659 0.15782 0.17166 0.18631 0.20262 0.22525 0.22782 0.25016 0.27101 0.27723 0.31206 0.31285 0.31525 0.31606 0.31861 0.32308 0.32653 0.33080 0.37050 0.44806 0.45534 0.53216 0.70752 0.97548 0.98330 1.00073 RFO step: Lambda=-8.51860945D-08. 1 2 0.00103604 0.00000071 0.00000101 0.00000084 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.07775 3.08581 3.70088 3.79276 3.09233 3.07862 3.68936 3.67287 2.74052 1.87586 2.49879 2.07683 2.07767 2.80611 2.07671 2.08345 2.85686 2.08448 2.08558 2.14207 1.88610 1.92949 1.83279 1.88399 1.74602 2.13119 1.84517 1.88291 1.88483 1.88008 1.81538 1.80220 1.92414 1.96101 1.85755 1.88858 1.88402 1.83865 2.03686 1.87359 1.81445 1.78110 1.97730 2.00698 1.98373 1.97218 1.80652 1.81900 1.97717 1.96272 1.91376 2.01277 2.13444 2.13448 2.35707 -1.86757 0.33452 -1.61259 0.44596 2.64804 0.33874 2.39729 -1.68381 3.05352 0.95391 -1.11286 0.66674 -1.43287 2.78354 -1.24440 2.93917 0.87240 -1.40865 2.83173 0.64379 2.56686 0.52405 -1.66389 0.57261 -1.47020 2.62505 0.94334 -1.20213 3.07939 -3.00836 1.12935 -0.87230 -1.01073 3.12698 1.12532 3.12665 3.13056 0.04632 -2.05668 1.02756 -0.06381 3.02042 2.25842 -0.94053 -3.03071 0.17222 -0.98322 2.21971 1.19896 -1.88130 -0.00006 0.00000 0.00000 0.00010 0.00000 0.00000 -0.00010 -0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00011 0.00013 0.00013 0.00112 0.00007 -0.00001 -0.00117 -0.00034 -0.00004 0.00000 0.00011 -0.00002 0.00000 -0.00009 -0.00002 -0.00003 0.00008 -0.00002 0.00003 0.00003 -0.00019 0.00020 -0.00009 0.00008 -0.00009 0.00003 0.00029 0.00021 -0.00030 0.00003 -0.00032 0.00005 -0.00002 0.00043 -0.00018 -0.00029 -0.00023 0.00030 0.00000 -0.00026 0.00006 -0.00034 -0.00001 0.00013 0.00031 -0.00003 0.00034 -0.00005 0.00002 -0.00017 -0.00008 -0.00015 -0.00007 0.00020 -0.00127 -0.00142 -0.00170 -0.00141 -0.00156 -0.00185 -0.00138 -0.00153 -0.00182 0.00121 0.00131 0.00108 0.00091 0.00101 0.00078 0.00102 0.00112 0.00089 0.00115 0.00127 0.00121 0.00111 0.00123 0.00117 0.00136 0.00148 0.00142 -0.00024 -0.00048 -0.00050 -0.00002 -0.00026 -0.00028 -0.00050 -0.00074 -0.00076 -0.00017 -0.00007 0.00037 0.00064 0.00019 0.00055 0.00009 0.00115 0.00069 -0.00096 -0.00047 -0.00052 -0.00003 -0.00076 -0.00027 -0.00006 -0.00005 0.00019 0.00032 -0.00004 -0.00001 -0.00014 0.00006 -0.00006 -0.00001 -0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00004 -0.00001 0.00000 0.00004 -0.00010 0.00005 -0.00003 0.00006 -0.00001 0.00005 -0.00002 -0.00005 0.00000 0.00005 -0.00016 -0.00003 -0.00003 0.00011 0.00015 -0.00005 -0.00003 -0.00015 -0.00007 0.00010 0.00006 0.00003 0.00000 -0.00002 0.00008 0.00007 -0.00009 -0.00003 0.00015 0.00003 -0.00015 -0.00022 -0.00020 -0.00029 -0.00015 -0.00013 -0.00022 -0.00023 -0.00021 -0.00031 -0.00002 -0.00005 0.00000 0.00002 -0.00001 0.00004 -0.00001 -0.00004 0.00001 0.00037 0.00043 0.00034 0.00033 0.00039 0.00030 0.00036 0.00041 0.00032 -0.00047 -0.00054 -0.00053 -0.00054 -0.00060 -0.00060 -0.00051 -0.00058 -0.00058 0.00020 0.00007 -0.00044 -0.00064 -0.00012 -0.00078 -0.00027 -0.00057 -0.00005 0.00080 0.00025 0.00082 0.00026 0.00076 0.00021 -0.00017 0.00008 0.00032 0.00144 0.00003 -0.00001 -0.00131 -0.00028 -0.00010 -0.00001 0.00008 -0.00001 -0.00002 -0.00009 -0.00003 -0.00003 0.00005 -0.00002 0.00003 0.00008 -0.00020 0.00020 -0.00005 -0.00002 -0.00004 0.00000 0.00035 0.00019 -0.00025 0.00001 -0.00038 0.00005 0.00002 0.00027 -0.00021 -0.00032 -0.00012 0.00045 -0.00004 -0.00029 -0.00009 -0.00041 0.00010 0.00019 0.00034 -0.00003 0.00031 0.00003 0.00009 -0.00026 -0.00011 0.00000 -0.00004 0.00005 -0.00149 -0.00161 -0.00199 -0.00156 -0.00169 -0.00207 -0.00162 -0.00175 -0.00212 0.00119 0.00126 0.00108 0.00093 0.00100 0.00082 0.00101 0.00108 0.00090 0.00152 0.00169 0.00155 0.00144 0.00161 0.00147 0.00172 0.00189 0.00174 -0.00072 -0.00102 -0.00103 -0.00056 -0.00087 -0.00088 -0.00102 -0.00132 -0.00133 0.00003 0.00000 -0.00006 0.00000 0.00006 -0.00023 -0.00017 0.00058 0.00064 -0.00016 -0.00022 0.00029 0.00023 0.00001 -0.00006 3.07757 3.08589 3.70120 3.79420 3.09236 3.07860 3.68805 3.67259 2.74042 1.87585 2.49887 2.07682 2.07766 2.80602 2.07668 2.08342 2.85691 2.08446 2.08561 2.14215 1.88590 1.92968 1.83273 1.88397 1.74598 2.13119 1.84552 1.88310 1.88458 1.88009 1.81501 1.80225 1.92416 1.96128 1.85734 1.88825 1.88390 1.83910 2.03681 1.87330 1.81436 1.78070 1.97740 2.00717 1.98407 1.97215 1.80683 1.81904 1.97726 1.96246 1.91365 2.01277 2.13440 2.13453 2.35558 -1.86918 0.33252 -1.61415 0.44426 2.64597 0.33713 2.39555 -1.68593 3.05471 0.95517 -1.11179 0.66767 -1.43187 2.78436 -1.24339 2.94025 0.87330 -1.40713 2.83342 0.64533 2.56830 0.52566 -1.66242 0.57433 -1.46831 2.62679 0.94263 -1.20315 3.07836 -3.00892 1.12849 -0.87318 -1.01175 3.12566 1.12399 3.12668 3.13056 0.04626 -2.05668 1.02762 -0.06404 3.02025 2.25900 -0.93989 -3.03087 0.17200 -0.98293 2.21994 1.19896 -1.88136 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000018 0.004658 0.001036 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.373322e-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 1 1 1 1 2 2 2 2 7 7 8 9 9 10 10 10 11 11 11 3 4 9 10 5 6 9 11 8 19 12 13 14 12 15 16 12 17 18 1.6287 1.6329 1.9584 2.007 1.6364 1.6291 1.9523 1.9436 1.4502 0.9927 1.3223 1.099 1.0995 1.4849 1.0989 1.1025 1.5118 1.1031 1.1036 -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|-DE/DX = 0.0|-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 3 3 3 4 4 9 5 5 5 6 6 9 8 7 1 1 1 2 2 13 1 1 1 12 12 15 2 2 2 12 12 17 8 8 10 1 1 1 1 1 1 2 2 2 2 2 2 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 4 9 10 9 10 10 6 9 11 9 11 11 19 12 2 13 14 13 14 14 12 15 16 15 16 16 12 17 18 17 18 18 10 11 11 122.7316 108.0655 110.5514 105.0109 107.9449 100.0394 122.1081 105.7206 107.8826 107.9928 107.7208 104.0137 103.2584 110.245 112.3576 106.4295 108.2076 107.9465 105.3467 116.7033 107.3487 103.9602 102.0497 113.2909 114.9914 113.6593 112.9975 103.5058 104.2213 113.2837 112.4558 109.6506 115.3235 122.2944 122.2969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 3 3 3 4 4 4 10 10 10 3 3 3 4 4 4 9 9 9 5 5 5 6 6 6 11 11 11 5 5 5 6 6 6 9 9 9 19 7 7 1 1 15 15 16 16 2 2 17 17 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 7 8 8 10 10 10 10 10 10 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 12 12 12 12 12 12 12 12 12 12 12 12 12 2 13 14 2 13 14 2 13 14 12 15 16 12 15 16 12 15 16 1 13 14 1 13 14 1 13 14 12 17 18 12 17 18 12 17 18 12 10 11 8 11 8 11 8 11 8 10 8 10 8 135.0501 -107.0039 19.1664 -92.3947 25.5514 151.7217 19.4086 137.3546 -96.4751 174.9539 54.655 -63.7624 38.2016 -82.0973 159.4852 -71.2989 168.4022 49.9848 -80.7096 162.2459 36.8862 147.0701 30.0257 -95.334 32.8084 -84.2361 150.4042 54.0495 -68.8772 176.4363 -172.3661 64.7072 -49.9793 -57.9108 179.1625 64.4761 179.1438 179.3681 2.6542 -117.8391 58.8747 -3.6562 173.0576 129.3979 -53.8883 -173.6469 9.8674 -56.3343 127.18 68.6951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.17649999999992 AuxInfo=1/0/N:10,11,9,12,8,7,3,4,5,6,1,2/E:(1,2)(7,8,9,10)(11,12)/CRV:4.3,5.2,7.1,8.1,9.1,10.1/rA:19SSO1O1O1O1ON2CCCC3HHHHHHH/rB:;s1;s1;s2;s2;;s7;s1s2;s1;s2;s8s10s11;s9;s9;s10;s10;s11;s11;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.009749 0.000000 1.440898 4.058909 0.000000 1.442802 3.700095 2.498250 0.000000 3.551453 1.445653 4.270872 4.594295 0.000000 4.140426 1.441236 5.186565 4.561897 2.502986 0.000000 4.854233 4.399200 6.087697 4.745918 4.745631 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0.00007 -0.00002 -0.00005 -0.00005 -0.00005 0.00002 0.00003 0.00055 0.00024 0.09392 0.00148 0.00123 -0.07142 0.06199 0.00178 -0.06645 0.02373 0.09496 -0.07618 -0.06453 -0.13228 0.01054 0.02842 0.05961 0.02798 0.06265 0.12086 -0.00731 0.06099 -0.00885 0.04963 -0.00874 -0.00182 -0.03714 -0.00951 0.01032 -0.03654 -0.01976 -0.02987 0.01257 -0.08384 0.01681 0.01192 0.00260 -0.06057 0.15488 0.04125 -0.01518 -0.02359 -0.11274 0.04614 0.00170 -0.07609 -0.01755 0.00121 -0.01981 -0.02097 -0.01088 -0.00449 0.01150 -0.00428 -0.05037 -0.03139 0.01460 0.00614 0.01300 0.01414 0.00123 0.01211 0.04979 0.02207 -0.07003 -0.00842 0.08033 0.03910 0.05156 0.04555 -0.03973 0.07264 -0.27267 0.15281 0.19464 0.01003 -0.02628 -0.06236 0.02442 0.10848 0.14952 0.05820 -0.08646 0.04284 0.15771 -0.03224 0.06746 -0.15454 0.19990 -0.08383 -0.85252 0.17098 0.17351 -0.16829 0.03407 -0.37087 0.48854 -0.10072 -0.09753 0.20642 -0.23583 0.49728 0.08179 -0.16613 -0.02633 -0.07462 0.04012 -0.48973 -0.22613 -0.33995 0.00762 0.00327 -0.00489 0.00332 0.00599 0.00704 -0.01615 -0.01245 -0.00206 0.00099 -0.00012 0.00222 0.00340 -0.02952 0.00155 0.00148 0.00071 0.00325 -0.00288 -0.00214 0.00004 0.00001 0.00080 0.00001 0.00002 0.00004 0.00003 -0.00039 0.00007 0.00005 0.00038 0.00036 0.00056 0.00018 0.00003 -0.00008 0.00014 -0.00014 -0.00005 -0.00010 -0.00129 0.00011 0.00409 -0.00024 0.00094 -0.01557 0.01563 0.00395 -0.02158 0.00355 0.04469 -0.02661 -0.03537 -0.06531 0.00379 0.01809 0.03326 0.01982 0.03039 0.07588 -0.00038 0.04354 -0.00469 0.03870 -0.00591 -0.00060 -0.02896 -0.00126 0.00639 -0.02465 -0.01338 -0.02292 0.00685 -0.05008 0.01239 0.03876 0.01514 -0.30172 0.93067 0.24453 -0.13389 -0.07732 -0.78791 0.38545 0.01039 -0.52650 -0.15127 0.02171 -0.05332 -0.20837 0.06817 -0.08048 0.12958 0.00356 -0.39480 -0.12460 0.11116 -0.00836 -0.27537 0.12351 -0.10562 -0.12412 0.15977 0.17499 -0.02947 0.04962 -0.08591 0.09017 0.13929 -0.15545 0.18909 0.04872 -0.23806 0.10461 0.04627 0.07013 0.02872 0.11102 -0.10700 -0.51474 -0.30675 -0.31290 0.06466 -0.30469 -0.13037 0.08855 -0.09865 0.47252 -0.53639 0.14622 1.75765 -0.30600 -0.10361 0.03495 -0.21332 -0.02126 0.18270 -0.05801 -0.03152 0.06614 -0.04043 0.27302 -0.03692 -0.25096 0.16688 -0.02485 0.00863 -0.02981 -0.00548 0.09745 0.00549 0.01117 0.00191 0.01793 -0.00283 -0.01440 -0.03375 -0.02946 -0.01897 -0.00450 -0.00177 -0.01624 0.01401 -0.03697 -0.00047 0.00065 -0.00213 0.00063 -0.00730 -0.00608 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74090 1.22759 0.97439 1.00725 1.15434 0.37350 1.80078 1.79956 1.80074 0.20751 0.20861 0.20749 0.76090 0.74673 0.76118 0.30619 0.45641 0.26505 0.74089 1.22759 0.97443 1.00708 1.15235 0.38337 1.79977 1.80067 1.80058 0.20842 0.20762 0.20753 0.75026 0.76039 0.75779 0.43931 0.34298 0.25271 1.13254 0.85903 0.95683 1.03409 0.98279 1.22877 1.20068 0.27154 0.46239 0.43454 1.13253 0.85906 0.95520 1.03083 1.20844 1.23284 0.97227 0.44870 0.45970 0.26881 1.13253 0.85907 0.95387 1.03504 1.24302 1.22157 0.95002 0.47084 0.45517 0.24703 1.13254 0.85902 0.95710 1.03647 1.19290 1.02281 1.19469 0.43360 0.29939 0.43042 1.13246 0.85928 0.96099 0.93826 0.95326 1.14195 1.30204 0.23771 0.37322 0.50606 1.16012 0.82984 0.92633 0.79056 0.78315 1.14042 0.87558 -0.01525 0.27619 0.25619 1.17402 0.81394 0.70843 0.87275 0.90952 0.90287 0.99453 0.13617 0.11688 0.25243 1.17409 0.81404 0.70922 0.83186 0.86743 0.96114 0.93001 0.07748 0.30804 0.16138 1.17406 0.81408 0.71071 0.80367 0.94624 0.86119 0.96071 0.21246 0.07615 0.22684 1.17431 0.81422 0.76198 0.27201 0.88549 0.86486 0.83402 -0.08848 0.01409 0.16703 0.48341 0.15490 0.48303 0.14527 0.48732 0.15467 0.48239 0.18835 0.48401 0.16320 0.48441 0.18883 0.46419 0.13431 -3.0493 2.4329 0.0301 3.9011 -87.8173 -88.1257 -95.9666 -16.1993 2.9677 7.9700 2.8192 2.5108 -5.3301 -16.1993 2.9677 7.9700 -114.5759 91.6780 -79.3786 -14.0860 23.5008 -20.5386 -15.2835 16.5791 -26.5335 2.0463 -1367.1865 -1217.5104 -504.7166 -107.9857 42.8577 -98.8865 88.6710 94.6420 121.0126 -292.1851 -296.1910 -282.4865 30.9802 26.9076 10.2737 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.17649999999992 AuxInfo=1/0/N:10,11,9,12,8,7,3,4,5,6,1,2/E:(1,2)(7,8,9,10)(11,12)/CRV:4.3,5.2,7.1,8.1,9.1,10.1/rA:19SSO1O1O1O1ON2CCCC3HHHHHHH/rB:;s1;s1;s2;s2;;s7;s1s2;s1;s2;s8s10s11;s9;s9;s10;s10;s11;s11;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.248964 0.000000 1.628674 4.460258 0.000000 1.632938 3.967993 2.862708 0.000000 3.834604 1.636389 4.656692 4.980286 0.000000 4.542640 1.629133 5.758526 4.934120 2.857584 0.000000 4.839726 4.559273 6.287500 4.472708 5.156111 5.399450 0.000000 3.775498 4.158304 5.066326 3.699798 4.535313 5.361346 1.450222 0.000000 1.958419 1.952325 2.909675 2.856302 2.867153 2.903551 5.402039 4.678466 0.000000 2.007043 3.121364 2.995967 2.951989 3.148606 4.691892 3.654220 2.373440 3.038757 0.000000 3.336308 1.943597 4.866213 3.485438 2.899757 2.891228 2.633839 2.483953 3.070320 2.624773 0.000000 2.830303 2.891192 4.215547 3.111511 3.322482 4.219865 2.275690 1.322303 3.430160 1.484931 1.511783 0.000000 2.502146 2.518264 3.487142 2.801201 3.766680 2.914839 5.705807 5.167797 1.099010 3.865446 3.446692 4.015582 0.000000 2.527804 2.481241 2.883158 3.728911 2.855172 3.372521 6.308722 5.481423 1.099457 3.534736 3.939897 4.204723 1.871521 0.000000 2.510002 4.220205 3.109520 3.285927 4.138163 5.784756 3.930254 2.492964 3.964375 1.098945 3.556746 2.168680 4.745609 4.391895 0.000000 2.483473 2.866811 3.150325 3.771317 2.374943 4.495288 4.381923 3.205485 2.976023 1.102512 2.955602 2.191777 3.985373 3.169149 1.842725 0.000000 4.399910 2.448612 5.881028 4.566529 3.111551 3.067667 2.581854 2.839987 3.993926 3.413729 1.103058 2.195579 4.372718 4.763156 4.283313 3.584231 0.000000 3.478280 2.459578 5.095856 3.146699 3.778717 2.960547 2.778748 2.903420 3.195123 3.291404 1.103641 2.185892 3.211846 4.217175 4.142760 3.805152 1.803755 0.000000 5.542112 5.533740 6.906519 5.083565 6.051661 6.390004 0.992663 1.936192 6.296705 4.304922 3.617957 3.070815 6.598075 7.196186 4.359070 5.083504 3.534007 3.721788 0.000000 0.7278799 0.7076791 0.4488301 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= 147 147 147 147 147 MxSgAt= 19 MxSgA2= 19. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 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= 4465 NPrTT= 22007 LenC2= 4086 LenP2D= 13276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.01D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1381.47357276791 -1381.13135164418 0.342221123731 -1381.98819794814 -0.856846303963 -1382.02771441337 -0.039516465225 -1382.17715234270 -0.149437929334 -1382.21102075548 -0.033868412785 -1382.21866034867 -0.007639593184 -1382.21885035023 -0.000190001562 -1382.21887784236 -0.000027492126 -1382.21888275254 -0.000004910185 -1382.21877527703 0.000107475512 -1382.21877503962 0.000000237410 -1382.21877542162 -0.000000382003 -1382.21877553229 -0.000000110666 -1382.21877554544 -0.000000013155 -1382.21877554574 -0.000000000302 -1382.21877554577 -0.000000000026 -1382.21877554581 -0.000000000037 -1382.21877554586 -0.000000000053 -1382.21877555 19 1.380784124542e+03 -5.419485839937e+03 1.579275852235e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 939524096 MDV= 875302734 LenX= 875302734 LenY= 875279793 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.19970159e+00 9.57175456e-01 1.18317868e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 8 8 8 8 8 7 6 6 6 6 1 1 1 1 1 1 1 -0.073771270 -0.032044236 0.078815229 0.021022286 0.080148955 -0.074893351 0.187390063 0.024493738 0.066053867 -0.050168958 0.045893113 -0.187152224 0.015965369 0.027848238 0.193034964 -0.069556753 -0.172170849 -0.072139845 -0.039759835 0.015100156 -0.006254280 0.032644557 0.014045928 0.008554199 0.056390281 -0.069503965 -0.022323534 -0.034277047 0.049065038 0.060310136 -0.059063653 0.046885391 -0.035941713 0.001831531 0.000733992 0.000690042 -0.008790969 0.012621112 0.001100582 -0.010941687 0.009543868 0.006089912 0.000018508 -0.010233938 -0.011792448 0.005358262 -0.008979273 -0.013473337 0.011516969 -0.005519081 0.005607361 0.009637898 -0.006519652 0.006530738 0.004554449 -0.021408536 -0.002816296 0.193034964 0.060789603 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1382.38966389578 -1382.38968576491 -0.000021869130 -1382.38968316251 0.000002602396 -1382.38968614825 -0.000002985741 -1382.38968616022 -0.000000011965 -1382.38968623591 -0.000000075691 -1382.38968624150 -0.000000005596 -1382.38968624257 -0.000000001069 -1382.38968624287 -0.000000000293 -1382.38968624288 -0.000000000018 -1382.38968624290 -0.000000000018 -1382.38968624 11 1.377875559160e+03 -5.273565918420e+03 1.509060651219e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942763. IVT= 87888 IEndB= 87888 NGot= 939524096 MDV= 875302734 LenX= 875302734 LenY= 875279793 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= 11325 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 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 -88.328616 -88.319110 -18.854895 -18.798911 -18.797693 -18.795066 -18.793279 -14.110554 -10.014353 -10.003832 -9.997381 -9.990628 -7.920827 -7.911483 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1.522212 1.613915 1.480560 1.602803 1.654473 1.934517 1.868496 1.796131 2.821116 2.510156 2.279845 2.425859 2.738431 2.656812 2.669988 2.518980 2.364557 2.404603 2.209964 2.578039 2.509623 2.518437 2.490933 2.566747 2.509068 2.610817 2.605741 2.733392 2.641541 2.701780 2.605819 2.703244 2.589918 2.670961 2.672275 3.143251 3.037915 3.004282 2.962117 3.043559 3.371196 2.687155 2.771130 2.795848 2.892788 2.834538 2.875454 3.679412 4.301862 4.890722 4.606222 4.567410 4.740842 4.579546 13.868565 13.832070 13.880237 13.879997 13.824493 13.877234 29.685786 29.700088 57.418351 57.399371 57.398556 57.380374 80.064017 105.856007 105.856189 105.857198 105.855551 105.854499 495.275252 495.330605 1.377875559160D+03 PT1849.700S 2018-03-25T14:38:28.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S O O O O O N C C C C H H H H H H H 1.200890 1.186273 -0.563207 -0.568380 -0.568155 -0.558941 -0.405238 -0.023109 -0.881554 -0.834672 -0.786098 0.300475 0.361684 0.371699 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74107 1.22733 0.97809 1.00565 1.14457 0.58489 1.79671 1.79679 1.79717 0.20869 0.21023 0.20880 0.70046 0.68662 0.70501 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0.16451 0.49978 0.16953 0.49388 0.16237 0.49622 0.17100 0.49479 0.17852 0.47776 0.12687 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S O O O O O N C C C C H H H H H H H 0.964501 0.955837 -0.512247 -0.533309 -0.536163 -0.512804 -0.408337 -0.025079 -0.698875 -0.762522 -0.663543 0.325494 0.336477 0.341300 0.330688 0.343749 0.332772 0.326697 0.395364 0.00000 -1.24453457e+00 9.84852255e-01 1.74864193e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1633 2.5032 0.0444 4.0342 -88.7281 -90.8800 -96.6352 -16.7176 3.6092 8.1078 3.3530 1.2011 -4.5541 -16.7176 3.6092 8.1078 -120.0284 94.5651 -81.5919 -16.2060 20.1686 -22.8376 -16.9877 17.5690 -32.6380 9.0804 -1483.7752 -1396.2447 -596.7541 -135.4875 57.3734 -129.4076 111.3873 81.9631 163.0881 -346.7713 -318.5891 -329.2227 20.3774 45.0292 2.0051 0 -1382.3896862 7.91E-9 3.887E-5 2.4928452,0.8930041,-3.3858493,-12.4291297,2.6833249,6.02798 C01 [X(C4H7N1O5S2)] -1.2445346 0.9848523 0.0174864 @ 0.000130995 -0.000018171 -0.000066026 0.000086353 0.000057837 -0.000045992 -0.000057224 -0.000012701 -0.000005099 -0.000011097 0.000011400 0.000007307 0.000000060 0.000003591 -0.000005628 0.000015923 -0.000005380 -0.000009664 0.000020753 0.000012132 0.000010649 -0.000047492 -0.000022434 -0.000004255 -0.000091459 -0.000053738 0.000046471 -0.000073293 0.000056833 0.000099745 0.000031138 -0.000079562 0.000032589 0.000005421 0.000022268 -0.000013878 -0.000001657 0.000014795 0.000000077 0.000017021 0.000026415 -0.000007119 -0.000006546 0.000000242 -0.000007302 -0.000004683 -0.000000308 -0.000002664 -0.000004610 -0.000010599 -0.000018839 0.000002191 0.000015180 -0.000008940 -0.000011794 -0.000017801 -0.000001433 206.17649999999992 AuxInfo=1/0/N:10,11,9,12,8,7,3,4,5,6,1,2/E:(1,2)(7,8,9,10)(11,12)/CRV:4.3,5.2,7.1,8.1,9.1,10.1/rA:19SSO1O1O1O1ON2CCCC3HHHHHHH/rB:;s1;s1;s2;s2;;s7;s1s2;s1;s2;s8s10s11;s9;s9;s10;s10;s11;s11;s7;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000278334 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C4H7NO5S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.17649999999992 0 1 AuxInfo=1/0/N:10,11,9,12,8,7,3,4,5,6,1,2/E:(1,2)(7,8,9,10)(11,12)/CRV:4.3,5.2,7.1,8.1,9.1,10.1/rA:19SSO1O1O1O1ON2CCCC3HHHHHHH/rB:;s1;s1;s2;s2;;s7;s1s2;s1;s2;s8s10s11;s9;s9;s10;s10;s11;s11;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1798.inp" -scrdir="/scratch/" chk=000278334-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 000278334 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 32 16 16 16 16 16 14 12 12 12 12 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000319 0.000091 0.056938 0.017693 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.805898e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1004.2400265430 150 340 150 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.17649999999992 AuxInfo=1/0/N:10,11,9,12,8,7,3,4,5,6,1,2/E:(1,2)(7,8,9,10)(11,12)/CRV:4.3,5.2,7.1,8.1,9.1,10.1/rA:19SSO1O1O1O1ON2CCCC3HHHHHHH/rB:;s1;s1;s2;s2;;s7;s1s2;s1;s2;s8s10s11;s9;s9;s10;s10;s11;s11;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.248963 0.000000 1.628674 4.460258 0.000000 1.632938 3.967993 2.862708 0.000000 3.834604 1.636389 4.656693 4.980286 0.000000 4.542640 1.629133 5.758527 4.934120 2.857584 0.000000 4.839726 4.559272 6.287501 4.472707 5.156111 5.399449 0.000000 3.775497 4.158303 5.066326 3.699797 4.535312 5.361345 1.450222 0.000000 1.958419 1.952325 2.909676 2.856302 2.867154 2.903552 5.402039 4.678465 0.000000 2.007042 3.121363 2.995967 2.951989 3.148606 4.691892 3.654221 2.373439 3.038757 0.000000 3.336308 1.943597 4.866214 3.485438 2.899757 2.891228 2.633839 2.483953 3.070320 2.624774 0.000000 2.830303 2.891192 4.215548 3.111510 3.322482 4.219865 2.275690 1.322302 3.430161 1.484931 1.511784 0.000000 2.502146 2.518264 3.487142 2.801201 3.766680 2.914839 5.705807 5.167796 1.099010 3.865446 3.446691 4.015582 0.000000 2.527804 2.481241 2.883159 3.728911 2.855173 3.372521 6.308722 5.481423 1.099458 3.534737 3.939897 4.204723 1.871521 0.000000 2.510002 4.220204 3.109520 3.285926 4.138163 5.784756 3.930255 2.492963 3.964375 1.098945 3.556746 2.168679 4.745609 4.391896 0.000000 2.483472 2.866811 3.150325 3.771316 2.374943 4.495287 4.381923 3.205484 2.976023 1.102512 2.955603 2.191777 3.985373 3.169149 1.842725 0.000000 4.399910 2.448612 5.881028 4.566528 3.111551 3.067667 2.581854 2.839987 3.993926 3.413729 1.103058 2.195579 4.372717 4.763156 4.283313 3.584231 0.000000 3.478279 2.459578 5.095856 3.146698 3.778717 2.960547 2.778749 2.903420 3.195123 3.291404 1.103641 2.185892 3.211846 4.217175 4.142759 3.805152 1.803755 0.000000 5.542112 5.533740 6.906519 5.083565 6.051661 6.390004 0.992663 1.936193 6.296705 4.304922 3.617957 3.070815 6.598075 7.196186 4.359070 5.083504 3.534007 3.721788 0.000000 C4H7NO5S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.17649999999992 AuxInfo=1/0/N:10,11,9,12,8,7,3,4,5,6,1,2/E:(1,2)(7,8,9,10)(11,12)/CRV:4.3,5.2,7.1,8.1,9.1,10.1/rA:19SSO1O1O1O1ON2CCCC3HHHHHHH/rB:;s1;s1;s2;s2;;s7;s1s2;s1;s2;s8s10s11;s9;s9;s10;s10;s11;s11;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.7278800 0.7076791 0.4488301 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= 4465 NPrTT= 22007 LenC2= 4086 LenP2D= 13276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.01D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1381.52840295715 -1381.55297805538 -0.024575098228 -1381.43345842057 0.119519634809 -1379.20525781708 2.228200603493 -1379.20514596024 0.000111856833 -1380.65399801625 -1.448852056005 -1380.75973732124 -0.105739304988 -1381.61222494954 -0.852487628301 -1377.40062458304 4.211600366494 -1382.08846440187 -4.687839818825 -1381.74682037080 0.341644031066 -1382.34988378567 -0.603063414867 -1382.35913644568 -0.009252660009 -1382.38366952246 -0.024533076784 -1382.38944834287 -0.005778820405 -1382.38962298428 -0.000174641413 -1382.38965541363 -0.000032429351 -1382.38967346754 -0.000018053908 -1382.38967485159 -0.000001384056 -1382.38967511356 -0.000000261962 -1382.38967514493 -0.000000031370 -1382.38967515986 -0.000000014929 -1382.38967517612 -0.000000016264 -1382.38967519560 -0.000000019475 -1382.38967520827 -0.000000012677 -1382.38967520905 -0.000000000775 -1382.38967520905 0.000000000002 -1382.38967520907 -0.000000000027 -1382.38967521 28 1.377875506970e+03 -5.273565804270e+03 1.509060595548e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943007. IVT= 88132 IEndB= 88132 NGot= 939524096 MDV= 875302490 LenX= 875302490 LenY= 875279549 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65860741. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 8.71D-15 1.67D-09 XBig12= 5.01D+02 1.02D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 8.71D-15 1.67D-09 XBig12= 2.72D+02 2.58D+00. 57 vectors produced by pass 2 Test12= 8.71D-15 1.67D-09 XBig12= 1.37D+00 1.67D-01. 57 vectors produced by pass 3 Test12= 8.71D-15 1.67D-09 XBig12= 2.13D-03 5.31D-03. 54 vectors produced by pass 4 Test12= 8.71D-15 1.67D-09 XBig12= 5.60D-07 6.13D-05. 10 vectors produced by pass 5 Test12= 8.71D-15 1.67D-09 XBig12= 4.74D-11 1.19D-06. 3 vectors produced by pass 6 Test12= 8.71D-15 1.67D-09 XBig12= 1.25D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 295 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.151 -2.153 127.068 -5.820 -5.948 96.838 362.575 8.213 295.291 -41.388 -20.282 283.857 (Enter /mnt/data/applications/G09/g09/l716.exe) PT738.900S 2018-03-25T14:41:48.000+02:00 -88.32861 -88.31912 -18.85490 -18.79890 -18.79770 -18.79507 -18.79327 -14.11056 -10.01435 -10.00384 -9.99738 -9.99063 -7.92083 -7.91149 -5.94055 -5.93895 -5.93788 -5.93146 -5.92984 -5.92803 -1.04112 -1.00315 -0.99467 -0.91070 -0.90804 -0.86675 -0.77896 -0.73962 -0.73064 -0.64527 -0.61289 -0.55370 -0.52697 -0.50492 -0.49087 -0.47481 -0.45882 -0.45260 -0.44452 -0.43447 -0.43066 -0.42383 -0.40965 -0.40399 -0.38692 -0.29265 -0.29083 -0.28747 -0.27696 -0.27166 -0.27127 -0.26855 -0.26709 -0.26383 -0.25299 -0.14154 -0.12824 -0.09310 -0.07719 -0.07024 -0.04854 -0.03736 -0.02076 -0.01841 -0.00368 0.03655 0.05058 0.08534 0.09504 0.11677 0.13144 0.13327 0.15242 0.17161 0.19074 0.20915 0.23288 0.24286 0.24738 0.27036 0.28479 0.31399 0.33675 0.36526 0.38814 0.40091 0.42742 0.43098 0.46989 0.47911 0.49288 0.51497 0.52397 0.53111 0.54806 0.57233 0.60218 0.61851 0.62046 0.62968 0.63716 0.66956 0.67828 0.71795 0.72256 0.73281 0.74893 0.76517 0.78309 0.78793 0.80938 0.81818 0.82955 0.86488 0.88547 0.92281 0.96654 1.03965 1.06353 1.06828 1.09717 1.14984 1.18413 1.23551 1.33085 1.35684 1.37032 1.44675 1.46464 1.55131 5.01727 5.03811 5.04693 5.08231 5.10602 5.13384 7.27204 7.31072 22.36754 22.47104 22.54627 22.58250 31.41631 41.37551 41.37900 41.38911 41.39737 41.40331 191.49700 191.53876 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S S O O O O O N C C C C H H H H H H H 0.964560 0.955981 -0.512231 -0.533317 -0.536181 -0.512797 -0.408347 -0.025123 -0.699101 -0.762653 -0.663619 0.325658 0.336531 0.341347 0.330719 0.343766 0.332760 0.326682 0.395366 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S S O O O O O N C C C C 0.964560 0.955981 -0.512231 -0.533317 -0.536181 -0.512797 -0.012980 -0.025123 -0.021223 -0.088168 -0.004178 0.325658 0.00000 1.52699201e+00 -4.26847063e-01 7.20314851e-02 1.48150932e+02 -2.15289102e+00 1.27068245e+02 -5.81992917e+00 -5.94834845e+00 9.68382307e+01 -11.2364 0.0001 0.0011 0.0018 4.3703 10.6978 26.6659 56.6917 108.6475 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.6005 56.6653 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