Gaussian 09 GINC-KIMIK2073 CBGUSER 000290018 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 170.12279999999993 0 1 AuxInfo=1/0/N:11,7,8,9,10,6,4,5,2,3,1/E:(9,10)/CRV:4.3,5.3,7.1,8.1,9.1,10.1/rA:20SO1O1O1O1NCCC3C3CHHHHHHHHH/rB:s1;s1;;;;s1;s1;s4s7;s5s6s8;s9;s7;s7;s8;s8;s11;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18656.inp" -scrdir="/scratch/" chk=000290018.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 0 0 0 0 0 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 (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 4 5 6 6 6 7 7 7 8 8 8 9 11 11 11 2 3 7 8 9 10 10 19 20 9 12 13 10 14 15 11 16 17 18 1.4359 1.4358 1.7919 1.8038 1.2041 1.2133 1.3974 1.0006 1.0098 1.5113 1.1064 1.1065 1.5036 1.107 1.107 1.5005 1.1031 1.0972 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 7 10 10 19 1 1 1 9 9 12 1 1 1 10 10 14 4 4 7 5 5 6 9 9 9 16 16 17 1 1 1 1 1 1 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 3 7 8 7 8 8 19 20 20 9 12 13 12 13 13 10 14 15 14 15 15 7 11 11 6 8 8 16 17 18 17 18 18 125.5396 107.504 107.4886 107.5514 107.4567 97.8279 124.0697 119.3222 116.6072 111.9128 111.0994 111.1014 108.7604 108.7198 104.9765 111.0055 110.3354 110.32 109.6493 109.6431 105.753 121.6759 123.1583 115.1659 120.1547 124.453 115.3923 110.6445 112.2429 112.2003 106.9488 106.9209 107.5867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 7 7 7 19 19 20 20 1 1 12 12 13 13 1 1 14 14 15 15 4 4 4 7 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 9 12 13 9 12 13 9 12 13 10 14 15 10 14 15 10 14 15 5 8 5 8 4 11 4 11 4 11 5 6 5 6 5 6 16 17 18 16 17 18 68.6597 -53.1284 -169.603 -68.9861 169.2257 52.7512 179.8477 58.0596 -58.415 -68.7026 53.0631 169.55 68.8537 -169.3805 -52.8937 -179.9031 -58.1374 58.3495 -179.7874 0.2648 -0.1373 179.9149 0.4813 -179.5221 123.603 -56.4004 -122.6146 57.382 -0.0704 179.8749 -122.2362 57.7091 122.0717 -57.983 0.2892 119.6725 -119.0304 -179.7073 -60.3241 60.973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 120 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 20 20 20 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= 3916 NPrTT= 19563 LenC2= 3621 LenP2D= 12147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 3.68D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00321 0.00389 0.00518 0.00716 0.00740 0.01708 0.01726 0.02387 0.03750 0.04450 0.04723 0.04954 0.05740 0.07235 0.07330 0.07553 0.08376 0.08565 0.08834 0.09228 0.12516 0.12633 0.13607 0.15075 0.15747 0.16001 0.16073 0.16284 0.16518 0.21498 0.22123 0.23353 0.24962 0.25001 0.25377 0.25861 0.26278 0.30406 0.31792 0.32336 0.32908 0.32928 0.32971 0.32988 0.33380 0.34001 0.34169 0.37318 0.46041 0.46206 0.48186 0.98531 1.02543 1.02573 RFO step: Lambda=-2.71808735D-06. 1 2 3 0.00308373 0.00001028 0.00000000 0.00000487 0.00000097 0.00000097 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 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 3.07080 3.07060 3.71319 3.72319 2.36281 2.37518 2.62163 1.92522 1.92895 2.90018 2.08585 2.08594 2.90378 2.08373 2.08379 2.88144 2.08018 2.09086 2.09103 2.18782 1.87414 1.88442 1.87544 1.88451 1.69402 2.15092 2.05397 2.07830 1.95386 1.83585 1.83445 1.95020 1.94929 1.93387 1.92291 1.82441 1.82404 1.96563 1.96582 1.95005 2.14120 2.14632 1.99564 2.14442 2.16131 1.97744 1.90916 1.93445 1.93310 1.90789 1.90695 1.87175 1.18796 -0.93337 -2.97592 -1.20700 2.95486 0.91231 3.13186 1.01053 -1.03201 -1.20551 0.91047 2.96168 1.20540 -2.96180 -0.91059 -3.14094 -1.02495 1.02626 -3.13814 -0.00306 0.00279 3.13787 0.02027 -3.11540 2.07440 -1.06127 -2.03146 1.11605 -0.00747 3.14071 -2.03688 1.11130 2.02159 -1.11342 0.01535 2.12027 -2.08754 -3.13218 -1.02727 1.04811 -0.00019 -0.00023 -0.00022 -0.00024 0.00024 0.00018 -0.00003 0.00000 -0.00001 0.00019 0.00000 0.00004 0.00023 0.00004 0.00000 0.00009 -0.00002 0.00000 -0.00002 -0.00009 0.00002 0.00001 0.00001 0.00005 0.00003 0.00000 -0.00006 0.00007 0.00009 0.00005 -0.00002 -0.00010 -0.00003 0.00002 0.00007 0.00000 0.00004 -0.00001 -0.00009 0.00002 0.00010 0.00006 -0.00016 0.00015 0.00006 -0.00021 -0.00002 0.00005 -0.00014 0.00003 0.00007 0.00001 -0.00006 -0.00002 -0.00006 0.00003 0.00007 0.00004 -0.00003 0.00001 -0.00003 0.00002 0.00004 0.00007 -0.00005 -0.00004 0.00000 -0.00002 0.00000 0.00003 -0.00016 0.00008 -0.00011 0.00012 0.00011 -0.00008 0.00017 -0.00003 0.00009 -0.00010 0.00011 -0.00013 0.00008 -0.00015 0.00015 -0.00009 -0.00010 -0.00004 -0.00008 0.00009 0.00015 0.00011 0.00037 0.00037 0.00057 0.00060 -0.00013 -0.00011 0.00004 -0.00009 -0.00004 -0.00047 -0.00007 -0.00005 -0.00036 -0.00005 -0.00006 -0.00008 0.00000 -0.00004 -0.00006 0.00037 0.00006 -0.00005 -0.00003 -0.00002 -0.00059 -0.00011 0.00033 -0.00022 -0.00036 -0.00024 -0.00019 0.00016 0.00034 0.00023 -0.00038 -0.00020 -0.00016 0.00028 0.00015 0.00023 -0.00013 -0.00006 0.00020 -0.00027 -0.00012 0.00041 0.00010 0.00016 0.00001 -0.00021 -0.00017 0.00010 0.00082 0.00098 0.00091 0.00031 0.00047 0.00040 0.00056 0.00072 0.00065 -0.00003 -0.00001 0.00009 0.00041 0.00043 0.00054 0.00015 0.00016 0.00027 -0.00188 0.00120 -0.00146 0.00162 0.00149 -0.00346 0.00106 -0.00389 0.00175 -0.00320 0.00168 -0.00143 0.00201 -0.00111 0.00132 -0.00179 -0.00285 -0.00295 -0.00272 0.00211 0.00201 0.00225 -0.00033 -0.00037 -0.00258 -0.00282 0.00040 0.00033 -0.00012 0.00025 0.00013 0.00146 0.00018 0.00021 0.00107 0.00019 0.00019 0.00014 -0.00001 0.00014 0.00016 -0.00045 -0.00044 -0.00026 -0.00020 -0.00016 0.00223 0.00043 -0.00108 0.00065 0.00103 0.00107 0.00063 -0.00078 -0.00092 -0.00083 0.00123 0.00078 0.00073 -0.00072 -0.00080 -0.00092 0.00034 0.00020 -0.00054 0.00079 0.00044 -0.00122 -0.00031 -0.00002 -0.00041 0.00063 0.00046 -0.00032 -0.00298 -0.00329 -0.00311 -0.00187 -0.00219 -0.00201 -0.00252 -0.00283 -0.00265 0.00062 0.00088 0.00050 -0.00033 -0.00008 -0.00046 0.00029 0.00054 0.00017 -0.00132 0.00072 -0.00105 0.00099 0.00669 0.00477 0.00820 0.00628 0.00582 0.00391 0.00030 -0.00176 -0.00102 -0.00309 0.00152 -0.00055 0.00174 0.00231 0.00163 0.00366 0.00423 0.00355 0.00004 0.00000 -0.00201 -0.00222 0.00027 0.00022 -0.00008 0.00016 0.00009 0.00099 0.00011 0.00016 0.00070 0.00014 0.00012 0.00006 -0.00001 0.00010 0.00010 -0.00008 -0.00039 -0.00031 -0.00023 -0.00017 0.00165 0.00033 -0.00075 0.00042 0.00066 0.00083 0.00044 -0.00062 -0.00058 -0.00060 0.00085 0.00058 0.00056 -0.00044 -0.00065 -0.00068 0.00021 0.00014 -0.00034 0.00051 0.00032 -0.00081 -0.00021 0.00014 -0.00039 0.00042 0.00029 -0.00023 -0.00216 -0.00232 -0.00221 -0.00156 -0.00172 -0.00161 -0.00195 -0.00211 -0.00200 0.00059 0.00086 0.00059 0.00008 0.00035 0.00008 0.00044 0.00071 0.00044 -0.00320 0.00192 -0.00251 0.00261 0.00818 0.00132 0.00926 0.00240 0.00757 0.00070 0.00199 -0.00319 0.00098 -0.00420 0.00284 -0.00234 -0.00111 -0.00064 -0.00109 0.00577 0.00624 0.00580 3.07084 3.07060 3.71118 3.72096 2.36308 2.37541 2.62154 1.92538 1.92904 2.90117 2.08596 2.08609 2.90448 2.08388 2.08391 2.88150 2.08018 2.09097 2.09113 2.18775 1.87375 1.88412 1.87521 1.88433 1.69567 2.15125 2.05322 2.07872 1.95452 1.83668 1.83489 1.94959 1.94871 1.93328 1.92376 1.82500 1.82461 1.96520 1.96517 1.94937 2.14142 2.14646 1.99530 2.14494 2.16162 1.97663 1.90895 1.93459 1.93271 1.90830 1.90724 1.87152 1.18580 -0.93569 -2.97812 -1.20857 2.95313 0.91070 3.12990 1.00842 -1.03402 -1.20492 0.91133 2.96227 1.20548 -2.96145 -0.91052 -3.14050 -1.02424 1.02669 -3.14133 -0.00113 0.00028 3.14048 0.02845 -3.11408 2.08365 -1.05888 -2.02390 1.11676 -0.00548 3.13752 -2.03590 1.10710 2.02442 -1.11576 0.01424 2.11963 -2.08863 -3.12641 -1.02103 1.05390 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000240 0.000098 0.009800 0.003083 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.758124e-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 1 1 1 1 4 5 6 6 6 7 7 7 8 8 8 9 11 11 11 2 3 7 8 9 10 10 19 20 9 12 13 10 14 15 11 16 17 18 1.625 1.6249 1.9649 1.9702 1.2503 1.2569 1.3873 1.0188 1.0208 1.5347 1.1038 1.1038 1.5366 1.1027 1.1027 1.5248 1.1008 1.1064 1.1065 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 2 2 2 3 3 7 10 10 19 1 1 1 9 9 12 1 1 1 10 10 14 4 4 7 5 5 6 9 9 9 16 16 17 1 1 1 1 1 1 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 3 7 8 7 8 8 19 20 20 9 12 13 12 13 13 10 14 15 14 15 15 7 11 11 6 8 8 16 17 18 17 18 18 125.3531 107.3803 107.9696 107.4548 107.9744 97.0604 123.2389 117.6836 119.0776 111.9478 105.1866 105.106 111.7383 111.6858 110.8027 110.1745 104.5312 104.5099 112.6225 112.6332 111.7298 122.682 122.9752 114.3419 122.8664 123.8337 113.2988 109.3869 110.8355 110.7587 109.3139 109.26 107.2431 -DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 7 7 7 19 19 20 20 1 1 12 12 13 13 1 1 14 14 15 15 4 4 4 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 9 12 13 9 12 13 9 12 13 10 14 15 10 14 15 10 14 15 5 8 5 8 4 11 4 11 4 11 5 6 5 6 5 6 16 17 18 16 17 68.0649 -53.4782 -170.5074 -69.1562 169.3008 52.2716 179.4422 57.8992 -59.1301 -69.0709 52.1662 169.6919 69.0641 -169.6989 -52.1732 -179.9625 -58.7254 58.8003 -179.802 -0.1751 0.1596 179.7866 1.1616 -178.499 118.8541 -60.8064 -116.3943 63.9452 -0.428 179.9492 -116.7045 63.6727 115.8284 -63.7943 0.8797 121.4823 -119.6074 -179.4609 -58.8582 -DE/DX = -0.0001|-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 = 0.0|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.12279999999993 AuxInfo=1/0/N:11,7,8,9,10,6,4,5,2,3,1/E:(9,10)/CRV:4.3,5.3,7.1,8.1,9.1,10.1/rA:20SO1O1O1O1NCCC3C3CHHHHHHHHH/rB:s1;s1;;;;s1;s1;s4s7;s5s6s8;s9;s7;s7;s8;s8;s11;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.435904 0.000000 1.435813 2.553460 0.000000 2.883724 3.074729 3.073861 0.000000 2.917773 3.100937 3.102026 5.621914 0.000000 4.029893 4.473964 4.475965 6.907605 2.264529 0.000000 1.791869 2.611583 2.612290 2.375942 4.589525 5.161148 0.000000 1.803810 2.621504 2.620910 4.566236 2.407710 2.452643 2.710160 0.000000 2.741550 3.196151 3.200182 1.204113 5.655815 6.557970 1.511303 4.115646 0.000000 2.731117 3.185318 3.186155 5.611307 1.213295 1.397375 4.098400 1.503608 5.385453 0.000000 4.130986 4.576518 4.586145 2.382845 7.040507 7.691504 2.542499 5.246698 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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 H 1S 2S 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 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 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 N 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 H 1S|2S|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 0.74090 1.22758 0.97465 1.00703 1.15302 0.40209 1.79969 1.79925 1.80128 0.20883 0.20885 0.20678 0.74674 0.73421 0.76865 0.50172 0.39025 0.12803 1.13253 0.85904 0.95624 1.03825 1.24149 1.18673 0.98617 0.46520 0.41107 0.28966 1.13253 0.85904 0.95626 1.03816 1.24152 1.18469 0.98821 0.46506 0.40920 0.29141 1.13250 0.85914 0.98114 0.84577 1.36223 1.09965 0.93149 0.41450 0.17630 0.32271 1.13246 0.85921 0.97593 0.83622 1.31887 1.07349 1.01411 0.42989 0.18500 0.35146 1.15912 0.83130 0.82676 0.71972 0.97270 0.98218 1.19472 0.20452 0.17457 0.55792 1.17415 0.81400 0.72021 0.75253 0.87920 0.91261 0.95454 0.09279 0.14446 0.24021 1.17414 0.81404 0.71877 0.75156 0.88039 0.90609 0.95922 0.11896 0.15234 0.22783 1.17457 0.81392 0.79634 0.28155 0.92307 0.88539 0.68078 0.04479 0.01263 0.12907 1.17449 0.81415 0.79259 0.18293 0.88163 0.87327 0.75218 0.09057 0.03075 0.13896 1.17417 0.81426 0.72868 0.70670 0.89969 0.92792 0.92838 0.17278 0.21350 0.20194 0.49826 0.23302 0.49816 0.23252 0.49896 0.22957 0.49894 0.22948 0.50318 0.22582 0.50641 0.25299 0.50631 0.25256 0.50321 0.18882 0.49049 0.16402 0.2610 -10.6964 -0.0441 10.6997 -53.9198 -73.5345 -78.1128 -3.6227 -0.0834 0.0506 14.6026 -5.0121 -9.5904 -3.6227 -0.0834 0.0506 48.3600 -10.9104 -0.1112 12.1752 -61.6217 -0.1553 -4.6097 -7.5193 0.0002 0.0899 -1909.8638 -393.1088 -212.0272 -80.2264 -0.6063 -35.7227 0.1534 0.2804 0.0189 -455.2604 -447.2438 -103.4587 0.2309 -0.1763 7.8660 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.12279999999993 AuxInfo=1/0/N:11,7,8,9,10,6,4,5,2,3,1/E:(9,10)/CRV:4.3,5.3,7.1,8.1,9.1,10.1/rA:20SO1O1O1O1NCCC3C3CHHHHHHHHH/rB:s1;s1;;;;s1;s1;s4s7;s5s6s8;s9;s7;s7;s8;s8;s11;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.624998 0.000000 1.624891 2.887297 0.000000 3.043464 3.300938 3.303864 0.000000 3.025101 3.296183 3.289254 5.926572 0.000000 4.171406 4.717782 4.718478 7.196816 2.323132 0.000000 1.964933 2.899857 2.901142 2.447657 4.842984 5.390593 0.000000 1.970225 2.915111 2.915118 4.855644 2.468130 2.443793 2.948635 0.000000 2.910416 3.453450 3.466279 1.250345 5.935392 6.811034 1.534708 4.375864 0.000000 2.886383 3.447588 3.447559 5.929804 1.256893 1.387306 4.361773 1.536613 5.673462 0.000000 4.325491 4.844124 4.875862 2.442068 7.331179 7.945998 2.570878 5.511223 1.524792 6.929380 0.000000 2.493115 3.013016 3.781285 3.171369 5.071483 5.329387 1.103783 2.995908 2.197376 4.446921 2.864769 0.000000 2.491964 3.781197 3.004048 3.157835 5.073419 5.342282 1.103831 3.007394 2.196756 4.456062 2.888037 1.817197 0.000000 2.487538 3.009539 3.785199 5.067591 3.187441 2.794035 2.995501 1.102663 4.448050 2.209197 5.423564 2.630830 3.212537 0.000000 2.487242 3.785025 3.009288 5.068458 3.183011 2.795091 2.995956 1.102693 4.454009 2.209352 5.441177 3.196814 2.642885 1.825410 0.000000 5.066287 5.436104 5.463394 2.570798 8.090656 8.893760 3.507347 6.450066 2.156628 7.806649 1.100786 3.861107 3.872346 6.406067 6.420382 0.000000 4.674759 5.490447 5.040308 3.171214 7.596221 8.013630 2.834805 5.630550 2.179300 7.091815 1.106438 3.220731 2.710997 5.615577 5.341746 1.800442 0.000000 4.660507 4.980285 5.508847 3.160742 7.576487 8.001979 2.842796 5.623126 2.178392 7.076990 1.106523 2.692793 3.270971 5.316102 5.635828 1.799912 1.781692 0.000000 4.543322 5.196203 5.198731 7.468004 3.247341 1.018784 5.421420 2.614020 6.918681 2.124137 7.902641 5.244982 5.261834 2.723788 2.727185 8.911210 7.884420 7.877832 0.000000 4.955604 5.368847 5.367672 7.999067 2.548158 1.020758 6.327848 3.384923 7.704807 2.069390 8.894791 6.293320 6.304177 3.753833 3.753077 9.815827 8.984687 8.970530 1.758030 0.000000 2.2381284 0.4552944 0.4237735 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= 132 132 132 132 132 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3916 NPrTT= 19563 LenC2= 3588 LenP2D= 11810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.78D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 131 131 131 131 131 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -948.059573165093 -948.201168109642 -0.141594944549 -948.391786296459 -0.190618186818 -947.493378867777 0.898407428682 -948.588630140753 -1.095251272976 -948.641003281708 -0.052373140955 -948.645726611948 -0.004723330240 -948.645887926296 -0.000161314348 -948.645954534662 -0.000066608366 -948.645961948883 -0.000007414221 -948.645864683305 0.000097265577 -948.645864413788 0.000000269518 -948.645864810707 -0.000000396920 -948.645864852533 -0.000000041826 -948.645864875255 -0.000000022721 -948.645864876077 -0.000000000823 -948.645864876104 -0.000000000026 -948.645864876100 0.000000000004 -948.645864876108 -0.000000000008 -948.645864876 19 9.471687626625e+02 -3.791777577210e+03 1.118397835126e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.02691989e-01 -4.20828601e+00 -1.73549334e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 8 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.001993942 -0.135105692 -0.000644381 0.001026269 0.097305632 0.180237226 0.001355570 0.099171510 -0.179365907 -0.007319499 0.077102310 -0.000000537 0.003207054 0.069370200 0.000324639 -0.009194087 0.000766336 -0.000084595 -0.035083938 -0.049465933 -0.000267902 0.030832508 -0.052127388 -0.000259220 -0.001559902 -0.056655244 0.000051692 0.022833864 -0.049779198 -0.000103004 -0.018276025 -0.003110829 0.000064093 0.003681675 0.003987875 0.002081299 0.003717756 0.004035503 -0.002059188 -0.003345883 0.004813487 0.001424595 -0.003390338 0.004832390 -0.001373798 0.002218971 0.002549459 -0.000025490 0.002674501 -0.004504983 -0.004340308 0.002693122 -0.004421782 0.004355526 -0.004039055 -0.017345179 -0.000092762 0.005973495 0.008581526 0.000078021 0.180237226 0.046133909 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -948.732298015461 -948.732343707979 -0.000045692518 -948.732337844875 0.000005863104 -948.732344598396 -0.000006753522 -948.732344587166 0.000000011231 -948.732344738303 -0.000000151138 -948.732344743341 -0.000000005037 -948.732344744630 -0.000000001290 -948.732344744670 -0.000000000040 -948.732344744679 -0.000000000008 -948.732344744669 0.000000000010 -948.732344745 11 9.452428655452e+02 -3.705070167074e+03 1.076733153402e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 402653184 MDV= 359178889 LenX= 359178889 LenY= 359159952 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= 9316 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 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 -88.293226 -18.784925 -18.759909 -18.759861 -18.757083 -14.045954 -10.037129 -10.026517 -9.970439 -9.969352 -9.925523 -7.884383 -5.904350 -5.902557 -5.901439 -0.985322 -0.974895 -0.960707 -0.876233 -0.852738 -0.750504 -0.724950 -0.684633 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31.414121 41.417147 41.426434 41.496213 41.524139 191.557202 121.098345 29.116784 29.119202 29.119202 29.117283 22.046231 15.959112 15.957585 15.954062 15.953662 15.954865 18.407053 17.468661 17.475120 17.477466 2.624881 2.501927 2.655435 2.851508 2.121612 1.729527 1.595137 1.526673 2.318078 1.915891 1.504853 1.685930 1.481556 1.080586 1.464610 1.024810 1.752945 2.053114 1.291599 1.878889 2.281292 2.204532 1.783774 1.595639 1.804775 1.994597 2.162154 2.147919 2.303608 2.333457 2.370247 2.355239 2.132474 2.933239 2.140491 2.570534 2.706594 2.715506 1.351792 1.451238 1.185575 1.318303 1.307085 1.114622 1.290401 1.347336 1.326009 1.461621 1.703968 1.553275 1.779258 1.356568 1.224306 1.561975 1.151466 1.369142 1.590884 1.507277 1.922284 1.366693 2.039880 2.091365 2.602728 1.286856 2.125426 2.079333 2.726533 2.027824 3.453258 3.418982 2.459217 2.668969 2.412103 2.157239 2.466903 2.504363 2.631142 2.554175 2.298076 2.726763 2.746007 2.855217 2.679828 2.744931 2.750345 3.018638 2.807882 2.655293 2.937058 2.995843 3.138637 3.139853 3.131587 2.681624 2.550479 2.583650 2.676686 2.646187 2.737147 2.679176 3.159997 3.437833 4.897658 4.672866 5.100842 5.115807 13.871766 13.886804 13.789501 29.706514 57.412949 57.412675 57.387601 57.381309 57.392833 80.073802 105.858585 105.857773 105.845494 105.845793 495.311943 9.452428655452D+02 PT683.300S 2018-04-12T20:27:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O O O N C C C C C H H H H H H H H H 1.200451 -0.566378 -0.566099 -0.125434 -0.176628 -0.623536 -0.684704 -0.703341 0.257903 0.268486 -0.768006 0.268723 0.269322 0.271471 0.271579 0.270993 0.240600 0.241131 0.307973 0.345492 0.00000 -14.04595 -10.03713 -10.02652 -9.97044 -9.96935 -9.92552 -7.88438 -5.90435 -5.90256 -5.90144 -0.98532 -0.97489 -0.96071 -0.87623 -0.85274 -0.75050 -0.72495 -0.68463 -0.61048 -0.55722 -0.51694 -0.51123 -0.46758 -0.46609 -0.45149 -0.45039 -0.42679 -0.41234 -0.40286 -0.38725 -0.38060 -0.36598 -0.36370 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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 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 N 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 H 1S|2S|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 0.74105 1.22736 0.97779 1.00570 1.14375 0.58238 1.79732 1.79645 1.79669 0.21024 0.20980 0.20761 0.69314 0.68597 0.71126 0.53918 0.43895 0.22869 1.13289 0.85889 0.98090 1.02628 1.23619 1.15850 0.85767 0.50636 0.45594 0.31407 1.13289 0.85889 0.98099 1.02615 1.23635 1.15252 0.86337 0.50601 0.45225 0.31737 1.13260 0.85907 0.98575 0.86732 1.35796 1.06860 0.92453 0.42770 0.19485 0.33275 1.13256 0.85913 0.98068 0.85553 1.31421 1.03667 1.01586 0.44185 0.20168 0.36491 1.15915 0.83130 0.82726 0.72267 0.97452 0.97610 1.18676 0.20542 0.17894 0.54706 1.17438 0.81402 0.72501 0.77607 0.82176 0.86437 0.95156 0.11094 0.16468 0.22224 1.17435 0.81407 0.72361 0.77450 0.83304 0.85171 0.95614 0.13798 0.16755 0.21427 1.17468 0.81397 0.79700 0.32838 0.90507 0.87003 0.66195 0.03818 0.00658 0.14501 1.17456 0.81422 0.79269 0.21278 0.86753 0.86310 0.74164 0.08990 0.02084 0.14944 1.17421 0.81429 0.72876 0.71164 0.89180 0.91943 0.92354 0.17034 0.20150 0.20135 0.50075 0.23475 0.50047 0.23295 0.50198 0.22965 0.50190 0.22913 0.50332 0.22471 0.50277 0.25933 0.50256 0.25825 0.49233 0.18819 0.48432 0.16479 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O O O N C C C C C H H H H H H H H H 1.006680 -0.527686 -0.526787 -0.151123 -0.203074 -0.609187 -0.625018 -0.647220 0.259144 0.273281 -0.736854 0.264500 0.266586 0.268371 0.268963 0.271970 0.237903 0.239187 0.319481 0.350883 0.00000 1.89189601e-01 -4.51580623e+00 -1.89097832e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4809 -11.4780 -0.0481 11.4882 -52.5413 -74.3837 -78.7994 -4.3820 -0.0448 0.0705 16.0335 -5.8089 -10.2246 -4.3820 -0.0448 0.0705 53.6747 -19.7081 -0.0343 12.9809 -73.5851 0.3039 -5.2816 -10.9959 0.1932 0.0118 -2053.1283 -441.6960 -245.3550 -97.1756 -0.7455 -39.9742 0.7101 -0.3152 0.6199 -493.2725 -489.9082 -118.6386 0.1138 -0.2381 8.1646 0 -948.7323447 4.057E-9 2.126E-4 11.9205298,-4.3187753,-7.6017545,-3.2579023,-0.0333046,0.0523934 C01 [X(C5H9N1O4S1)] 0.1891896 -4.5158062 -0.0189098 @ 0.000031850 -0.000347275 -0.000060022 0.000004843 0.000012265 -0.000217327 -0.000022501 -0.000012143 0.000250451 -0.000042670 0.000236388 -0.000299244 -0.000016828 0.000187619 0.000311329 -0.000057944 -0.000165238 0.000171323 0.000425034 0.000083350 -0.000224755 -0.000456325 0.000059633 0.000275645 -0.000071882 -0.000023814 0.000835219 0.000328717 0.000061572 -0.000791287 -0.000175337 -0.000118985 -0.000271086 -0.000112598 -0.000030529 -0.000001923 -0.000015928 0.000004997 -0.000052426 0.000016973 -0.000036391 0.000022897 0.000097224 0.000016785 -0.000029336 0.000032683 0.000014439 -0.000016798 0.000020226 -0.000048177 0.000035471 0.000080780 0.000043275 0.000001830 -0.000035514 0.000002507 0.000051809 -0.000030804 0.000059724 0.000008231 170.12279999999993 AuxInfo=1/0/N:11,7,8,9,10,6,4,5,2,3,1/E:(9,10)/CRV:4.3,5.3,7.1,8.1,9.1,10.1/rA:20SO1O1O1O1NCCC3C3CHHHHHHHHH/rB:s1;s1;;;;s1;s1;s4s7;s5s6s8;s9;s7;s7;s8;s8;s11;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000290018 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C5H9NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.12279999999993 0 1 AuxInfo=1/0/N:11,7,8,9,10,6,4,5,2,3,1/E:(9,10)/CRV:4.3,5.3,7.1,8.1,9.1,10.1/rA:20SO1O1O1O1NCCC3C3CHHHHHHHHH/rB:s1;s1;;;;s1;s1;s4s7;s5s6s8;s9;s7;s7;s8;s8;s11;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19147.inp" -scrdir="/scratch/" chk=000290018-Freq.chk nprocshared=4 mem=3GB #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 000290018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 0 0 0 0 0 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 (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| 0.000834 0.000212 0.057251 0.019844 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.850706e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 734.3618243688 136 312 136 47 47 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.12279999999993 AuxInfo=1/0/N:11,7,8,9,10,6,4,5,2,3,1/E:(9,10)/CRV:4.3,5.3,7.1,8.1,9.1,10.1/rA:20SO1O1O1O1NCCC3C3CHHHHHHHHH/rB:s1;s1;;;;s1;s1;s4s7;s5s6s8;s9;s7;s7;s8;s8;s11;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.624998 0.000000 1.624890 2.887297 0.000000 3.043464 3.300939 3.303864 0.000000 3.025101 3.296182 3.289253 5.926573 0.000000 4.171406 4.717782 4.718478 7.196816 2.323131 0.000000 1.964933 2.899857 2.901141 2.447657 4.842983 5.390593 0.000000 1.970225 2.915112 2.915118 4.855645 2.468129 2.443793 2.948635 0.000000 2.910416 3.453450 3.466279 1.250345 5.935392 6.811034 1.534708 4.375864 0.000000 2.886382 3.447588 3.447558 5.929804 1.256892 1.387307 4.361772 1.536613 5.673462 0.000000 4.325491 4.844125 4.875863 2.442068 7.331179 7.945998 2.570879 5.511224 1.524793 6.929380 0.000000 2.493116 3.013017 3.781285 3.171370 5.071483 5.329387 1.103783 2.995908 2.197376 4.446921 2.864769 0.000000 2.491964 3.781197 3.004048 3.157836 5.073419 5.342281 1.103831 3.007394 2.196756 4.456061 2.888038 1.817196 0.000000 2.487537 3.009539 3.785198 5.067591 3.187440 2.794036 2.995500 1.102662 4.448049 2.209197 5.423564 2.630830 3.212536 0.000000 2.487242 3.785024 3.009287 5.068458 3.183011 2.795091 2.995955 1.102693 4.454009 2.209352 5.441177 3.196814 2.642885 1.825410 0.000000 5.066287 5.436105 5.463394 2.570798 8.090656 8.893760 3.507347 6.450066 2.156628 7.806649 1.100786 3.861107 3.872347 6.406067 6.420382 0.000000 4.674760 5.490448 5.040309 3.171214 7.596221 8.013631 2.834806 5.630550 2.179300 7.091816 1.106438 3.220731 2.710998 5.615577 5.341747 1.800442 0.000000 4.660507 4.980286 5.508848 3.160743 7.576487 8.001980 2.842797 5.623127 2.178393 7.076991 1.106523 2.692793 3.270972 5.316101 5.635828 1.799911 1.781693 0.000000 4.543321 5.196203 5.198730 7.468003 3.247340 1.018784 5.421419 2.614019 6.918680 2.124137 7.902641 5.244981 5.261833 2.723788 2.727184 8.911210 7.884420 7.877832 0.000000 4.955604 5.368847 5.367672 7.999068 2.548158 1.020758 6.327847 3.384922 7.704807 2.069390 8.894791 6.293319 6.304176 3.753833 3.753077 9.815827 8.984687 8.970530 1.758029 0.000000 C5H9NO4S 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 0 170.12279999999993 AuxInfo=1/0/N:11,7,8,9,10,6,4,5,2,3,1/E:(9,10)/CRV:4.3,5.3,7.1,8.1,9.1,10.1/rA:20SO1O1O1O1NCCC3C3CHHHHHHHHH/rB:s1;s1;;;;s1;s1;s4s7;s5s6s8;s9;s7;s7;s8;s8;s11;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;; 2.2381286 0.4552944 0.4237735 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= 3916 NPrTT= 19563 LenC2= 3588 LenP2D= 11810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 4.78D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 131 131 131 131 131 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -948.091978763562 -948.150550187953 -0.058571424391 -948.303398985380 -0.152848797427 -947.039676957011 1.263722028369 -948.683607568912 -1.643930611901 -948.696065407978 -0.012457839066 -948.722935884067 -0.026870476089 -948.730911184892 -0.007975300826 -948.732218681070 -0.001307496178 -948.732260776848 -0.000042095778 -948.732262042524 -0.000001265676 -948.732344948042 -0.000082905518 -948.732344291724 0.000000656318 -948.732345114598 -0.000000822874 -948.732345120052 -0.000000005454 -948.732345132520 -0.000000012469 -948.732345138147 -0.000000005626 -948.732345138224 -0.000000000078 -948.732345138339 -0.000000000115 -948.732345138342 -0.000000000003 -948.732345138334 0.000000000008 -948.732345138 21 9.452428670261e+02 -3.705070208295e+03 1.076733171762e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 402653184 MDV= 359178665 LenX= 359178665 LenY= 359159728 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690281. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.64D-15 1.59D-09 XBig12= 2.28D+02 5.97D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.64D-15 1.59D-09 XBig12= 1.94D+02 4.17D+00. 60 vectors produced by pass 2 Test12= 6.64D-15 1.59D-09 XBig12= 7.05D-01 2.55D-01. 60 vectors produced by pass 3 Test12= 6.64D-15 1.59D-09 XBig12= 3.74D-04 3.03D-03. 48 vectors produced by pass 4 Test12= 6.64D-15 1.59D-09 XBig12= 7.33D-08 3.80D-05. 8 vectors produced by pass 5 Test12= 6.64D-15 1.59D-09 XBig12= 4.72D-12 4.64D-07. 2 vectors produced by pass 6 Test12= 6.64D-15 1.59D-09 XBig12= 8.96D-16 6.47D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 298 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.946 -1.934 100.050 0.131 -0.066 74.870 171.456 -10.642 247.031 0.502 0.141 193.411 (Enter /mnt/data/applications/G09/g09/l716.exe) PT507.800S 2018-04-12T20:29:20.000+02:00 -88.29323 -18.78492 -18.75991 -18.75986 -18.75708 -14.04595 -10.03713 -10.02652 -9.97044 -9.96935 -9.92552 -7.88438 -5.90435 -5.90256 -5.90144 -0.98532 -0.97490 -0.96071 -0.87623 -0.85274 -0.75050 -0.72495 -0.68463 -0.61048 -0.55722 -0.51694 -0.51123 -0.46758 -0.46609 -0.45149 -0.45039 -0.42679 -0.41234 -0.40286 -0.38725 -0.38060 -0.36598 -0.36370 -0.35653 -0.33513 -0.25285 -0.24493 -0.23968 -0.23332 -0.23293 -0.22847 -0.21786 -0.09134 -0.08893 -0.04774 -0.04401 -0.03050 0.02544 0.03571 0.04755 0.07168 0.08290 0.09617 0.10858 0.13128 0.13831 0.14987 0.15086 0.16859 0.16914 0.20252 0.21440 0.22193 0.23474 0.23688 0.26541 0.28471 0.29611 0.31181 0.32890 0.33311 0.34592 0.36634 0.38581 0.39441 0.42585 0.44700 0.46963 0.47876 0.48273 0.52401 0.53599 0.56826 0.61384 0.63400 0.64630 0.65772 0.70229 0.71864 0.74728 0.75076 0.78342 0.78523 0.82342 0.82891 0.84795 0.85294 0.86662 0.86904 0.88518 0.90321 0.91836 0.94506 0.99939 1.02275 1.04172 1.07538 1.12543 1.13141 1.18979 1.26488 1.28863 1.35664 1.45920 1.62327 1.66034 5.09596 5.10398 5.19297 7.32941 22.35274 22.40404 22.54921 22.56380 22.58995 31.41412 41.41715 41.42643 41.49621 41.52414 191.55720 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 S O O O O N C C C C C H H H H H H H H H 1.006675 -0.527686 -0.526786 -0.151124 -0.203072 -0.609188 -0.625011 -0.647226 0.259142 0.273284 -0.736857 0.264500 0.266587 0.268371 0.268963 0.271972 0.237904 0.239188 0.319481 0.350883 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O O O O N C C C C C 1.006675 -0.527686 -0.526786 -0.151124 -0.203072 0.061177 -0.093923 -0.109892 0.259142 0.273284 0.012206 0.00000 -2.15285253e-01 4.51450657e+00 -3.93134856e-02 1.23945732e+02 -1.93416296e+00 1.00050289e+02 1.30710817e-01 -6.62334454e-02 7.48704490e+01 -70.8759 -56.2682 0.0009 0.0009 0.0029 3.4551 8.6326 13.8227 54.4837 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 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 -70.8586 -56.2329 54.4811 62.0681 69.0859 75.8157 143.9616 167.1549 199.1797 224.3993 232.4980 247.3905 361.3787 424.1324 435.6473 448.6843 517.6401 519.1785 551.6670 603.4543 623.3807 659.3316 786.9333 801.1502 813.3517 839.5292 854.1263 940.1737 946.6331 1010.6672 1048.4761 1118.2937 1139.1632 1161.0578 1177.2460 1237.3134 1317.3913 1365.0577 1371.2652 1386.1464 1439.4390 1453.3719 1594.9364 1648.9438 1654.9741 2983.5928 3024.0941 3031.3497 3068.5868 3111.5337 3123.4689 3125.0674 3510.7606 3666.4045 2.3669 2.7355 2.3903 3.9580 5.9722 2.1837 8.6969 8.5235 5.4620 6.1884 3.1423 5.6794 7.9591 5.2383 1.3854 2.0824 3.8081 1.3672 4.4020 5.1911 1.4868 6.0081 1.6212 6.6930 5.2732 3.0774 2.2392 1.9598 2.2320 2.0965 1.9100 1.2558 1.6779 1.2509 1.4037 1.8847 3.4568 1.1281 1.2031 1.1494 1.0661 1.0490 1.3619 7.4628 4.6437 1.0370 1.0553 1.0548 1.0969 1.1073 1.1088 1.0999 1.0449 1.1044 0.0070 0.0051 0.0042 0.0090 0.0168 0.0074 0.1062 0.1403 0.1277 0.1836 0.1001 0.2048 0.6124 0.5552 0.1549 0.2470 0.6012 0.2171 0.7893 1.1138 0.3404 1.5388 0.5915 2.5311 2.0553 1.2779 0.9625 1.0207 1.1785 1.2617 1.2371 0.9253 1.2829 0.9936 1.1462 1.7000 3.5347 1.2385 1.3329 1.3012 1.3015 1.3055 2.0412 11.9555 7.4937 5.4387 5.6863 5.7110 6.0857 6.3163 6.3732 6.3289 7.5881 8.7474 0.3470 0.4241 1.3291 0.6392 1.4200 0.0994 1.2402 0.3668 0.0045 19.0139 0.2691 0.9872 21.8651 96.0598 19.8032 1.0015 8.5336 190.0431 32.5437 10.3009 103.6096 1.4077 0.0432 31.7707 42.2855 8.8360 0.4974 6.5835 38.8631 64.3218 3.9590 1.2000 64.1796 1.9648 7.8798 113.1612 196.7154 62.4823 33.2430 29.2541 23.1934 25.0383 85.5565 9.6575 304.1821 2.7038 1.1008 4.0430 8.9069 0.5493 1.2419 8.2439 40.9482 29.0477 16 8 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 -0.09 -0.01 0.00 0.09 0.01 0.00 0.00 0.00 0.08 0.00 0.00 -0.09 0.00 0.00 0.13 0.00 0.00 0.15 0.00 0.00 -0.11 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.16 0.01 -0.16 0.26 -0.01 0.17 0.26 0.01 0.12 -0.19 -0.01 -0.12 -0.19 0.00 -0.01 0.10 0.08 -0.31 -0.40 -0.06 0.31 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