Gaussian 09 GINC-KIMIK2029 CBGUSER 000089554 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.0725 0 1 AuxInfo=1/0/N:9,7,8,5,6,10,11,1,3,2,4/E:(2,3)(4,5)(6,7)(8,10)(9,11)/CRV:6.3,7.3,9.1,11.1/rA:21OOO1O1CCCCCC3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s1s3s5;s2s4s6;s5;s6;s7;s7;s8;s8;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8609.inp" -scrdir="/scratch/" chk=000089554.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000089554 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 20 11 21 10 11 6 7 10 12 8 11 13 9 14 15 9 16 17 18 19 1.3554 0.981 1.3555 0.981 1.2221 1.2221 1.5379 1.5294 1.5001 1.0971 1.5306 1.4986 1.0977 1.5204 1.0945 1.0974 1.519 1.0963 1.095 1.094 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 10 11 6 6 6 7 7 10 5 5 5 8 8 11 5 5 5 9 9 14 6 6 6 9 9 16 7 7 7 8 8 18 1 1 3 2 2 4 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 20 21 7 10 12 10 12 12 8 11 13 11 13 13 9 14 15 14 15 15 9 16 17 16 17 17 8 18 19 18 19 19 3 5 5 4 6 6 111.9284 111.9265 106.0479 110.0056 113.8453 110.2989 108.4378 108.1752 105.9567 111.3778 112.2314 110.7942 108.9401 107.55 104.5072 114.2499 109.362 111.9328 109.154 107.5461 104.5657 112.8257 111.7682 108.8727 111.5464 107.2903 103.1709 112.2788 110.6444 112.2836 110.339 108.1033 124.2681 110.6803 125.0515 124.2664 110.6826 125.0509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 20 20 21 21 7 7 7 10 10 10 12 12 12 6 6 6 10 10 10 12 12 12 6 6 7 7 12 12 5 5 5 11 11 11 13 13 13 5 5 8 8 13 13 5 5 5 14 14 14 15 15 15 6 6 6 16 16 16 17 17 17 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 3 5 4 6 8 11 13 8 11 13 8 11 13 9 14 15 9 14 15 9 14 15 1 3 1 3 1 3 9 16 17 9 16 17 9 16 17 2 4 2 4 2 4 8 18 19 8 18 19 8 18 19 7 18 19 7 18 19 7 18 19 0.0072 179.8888 -0.0152 179.8582 0.0716 -120.4889 118.8593 -119.1964 120.2432 -0.4087 119.2123 -1.3482 -122.0001 -23.6319 -146.2963 93.1219 95.4432 -27.2212 -147.8029 -146.2695 91.0661 -29.5157 -92.9508 86.9297 150.4117 -29.7078 31.9636 -148.1559 23.5456 -94.6166 144.366 144.4843 26.3222 -94.6953 -97.3953 144.4426 23.4251 -62.2632 117.609 -179.9376 -0.0654 61.0995 -119.0283 38.265 159.378 -79.745 162.427 -76.4601 44.417 -78.6325 42.4804 163.3575 -38.2327 -159.3424 79.9908 82.5917 -38.518 -159.1847 -159.2003 79.6901 -40.9767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3597 LenP2D= 12971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.86D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00062 0.00266 0.00524 0.02145 0.02240 0.02299 0.02359 0.03960 0.04069 0.04326 0.04521 0.04640 0.04668 0.04873 0.05004 0.05372 0.05555 0.05910 0.06291 0.06634 0.06912 0.07024 0.07311 0.09074 0.09749 0.11527 0.14085 0.15138 0.15878 0.18414 0.20393 0.22157 0.23277 0.24743 0.25252 0.26159 0.27487 0.28093 0.29436 0.31037 0.32716 0.33789 0.34020 0.34079 0.34131 0.34239 0.34293 0.34387 0.35209 0.36914 0.46974 0.49573 0.51165 0.51379 0.86285 0.92658 RFO step: Lambda=-2.18906005D-09. 1 2 0.00137550 0.00000079 0.00000078 0.00000060 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.64891 1.88173 2.65836 1.88133 2.36485 2.36282 2.97048 2.96123 2.87634 2.08433 2.94405 2.86938 2.09325 2.92191 2.08412 2.09013 2.92753 2.08828 2.08422 2.08593 2.09111 1.90524 1.90518 1.82632 1.93735 1.96705 1.93131 1.93766 1.86555 1.86218 1.96092 1.87375 1.96943 1.93164 1.86449 1.81021 1.96024 1.89480 1.99408 1.91999 1.88236 1.83320 1.90858 1.94933 1.93180 1.96803 1.87315 1.80235 1.96498 1.92374 1.96259 1.93013 1.88023 2.12364 1.93497 2.22443 2.11922 1.93620 2.22774 -0.00307 -3.12783 0.01243 -3.12197 0.15582 -2.01116 2.22719 -1.92801 2.18819 0.14336 2.26316 0.09618 -1.94865 -0.53800 -2.69983 1.50348 1.54989 -0.61194 -2.69181 -2.66474 1.45661 -0.62326 -2.96944 0.19020 1.29394 -1.82959 -0.81793 2.34171 0.28416 -1.78955 2.42294 2.44590 0.37219 -1.69851 -1.74902 2.46046 0.38976 -1.00503 2.14432 -3.11128 0.03807 1.04531 -2.08853 0.71915 2.84028 -1.34307 2.85875 -1.30330 0.79653 -1.30462 0.81652 2.91635 -0.62043 -2.74317 1.43733 1.43761 -0.68513 -2.78782 -2.74707 1.41338 -0.68931 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00011 0.00003 0.00001 0.00008 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00009 -0.00002 0.00004 0.00005 0.00008 -0.00006 -0.00003 -0.00009 0.00008 -0.00005 0.00013 -0.00004 -0.00014 0.00001 0.00001 0.00007 0.00001 0.00003 0.00013 -0.00005 -0.00001 0.00000 -0.00007 -0.00001 0.00001 0.00002 0.00000 -0.00004 0.00003 -0.00002 -0.00001 -0.00002 0.00004 -0.00002 -0.00001 0.00003 0.00000 -0.00012 0.00001 -0.00001 0.00158 0.00171 0.00176 0.00158 0.00172 0.00176 0.00165 0.00178 0.00183 -0.00116 -0.00117 -0.00121 -0.00121 -0.00121 -0.00126 -0.00120 -0.00120 -0.00125 -0.00131 -0.00144 -0.00122 -0.00135 -0.00131 -0.00145 -0.00141 -0.00145 -0.00141 -0.00157 -0.00161 -0.00157 -0.00156 -0.00160 -0.00156 -0.00027 -0.00028 -0.00013 -0.00014 -0.00024 -0.00025 0.00029 0.00027 0.00026 0.00025 0.00022 0.00021 0.00034 0.00031 0.00030 0.00069 0.00068 0.00071 0.00071 0.00070 0.00073 0.00065 0.00064 0.00067 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00003 -0.00002 -0.00003 0.00002 0.00000 0.00000 0.00004 -0.00002 0.00001 -0.00005 0.00003 -0.00004 0.00006 0.00000 -0.00003 0.00001 -0.00002 0.00004 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00002 -0.00003 0.00000 -0.00003 0.00003 -0.00003 -0.00002 -0.00005 -0.00004 0.00005 0.00009 0.00004 0.00008 0.00012 0.00008 0.00005 0.00009 0.00005 -0.00010 -0.00013 -0.00018 -0.00013 -0.00016 -0.00021 -0.00009 -0.00012 -0.00017 0.00016 0.00016 0.00020 0.00020 0.00017 0.00017 0.00002 0.00005 0.00007 -0.00004 0.00000 0.00001 0.00001 0.00005 0.00006 -0.00066 -0.00065 -0.00061 -0.00060 -0.00063 -0.00062 0.00011 0.00009 0.00010 0.00012 0.00011 0.00012 0.00019 0.00018 0.00019 -0.00008 -0.00009 -0.00009 -0.00012 -0.00013 -0.00014 -0.00011 -0.00012 -0.00013 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00009 0.00005 0.00001 0.00008 0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00007 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00011 -0.00003 0.00003 0.00003 0.00010 -0.00003 -0.00005 -0.00012 0.00010 -0.00005 0.00013 0.00000 -0.00016 0.00001 -0.00003 0.00010 -0.00003 0.00009 0.00013 -0.00007 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 0.00004 0.00000 -0.00004 0.00005 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00004 0.00006 -0.00003 -0.00015 -0.00004 -0.00004 0.00163 0.00180 0.00180 0.00167 0.00184 0.00184 0.00170 0.00187 0.00187 -0.00126 -0.00130 -0.00139 -0.00134 -0.00138 -0.00147 -0.00129 -0.00132 -0.00142 -0.00115 -0.00128 -0.00102 -0.00115 -0.00115 -0.00128 -0.00139 -0.00140 -0.00134 -0.00160 -0.00161 -0.00155 -0.00155 -0.00155 -0.00149 -0.00093 -0.00093 -0.00074 -0.00074 -0.00088 -0.00088 0.00040 0.00036 0.00036 0.00037 0.00033 0.00033 0.00053 0.00049 0.00049 0.00061 0.00059 0.00062 0.00058 0.00057 0.00059 0.00054 0.00052 0.00055 2.64892 1.88173 2.65837 1.88133 2.36484 2.36282 2.97047 2.96114 2.87639 2.08434 2.94414 2.86941 2.09323 2.92189 2.08411 2.09013 2.92760 2.08827 2.08422 2.08593 2.09111 1.90525 1.90516 1.82621 1.93733 1.96709 1.93134 1.93777 1.86552 1.86212 1.96081 1.87384 1.96938 1.93177 1.86449 1.81006 1.96026 1.89476 1.99418 1.91996 1.88244 1.83333 1.90850 1.94933 1.93178 1.96801 1.87314 1.80233 1.96502 1.92374 1.96255 1.93018 1.88021 2.12363 1.93497 2.22444 2.11920 1.93616 2.22780 -0.00310 -3.12797 0.01239 -3.12201 0.15745 -2.00936 2.22900 -1.92635 2.19003 0.14520 2.26486 0.09805 -1.94678 -0.53927 -2.70113 1.50209 1.54855 -0.61331 -2.69328 -2.66603 1.45529 -0.62468 -2.97059 0.18892 1.29293 -1.83074 -0.81908 2.34044 0.28277 -1.79095 2.42160 2.44429 0.37057 -1.70007 -1.75057 2.45890 0.38826 -1.00596 2.14339 -3.11202 0.03732 1.04443 -2.08941 0.71955 2.84064 -1.34271 2.85912 -1.30297 0.79686 -1.30408 0.81701 2.91684 -0.61982 -2.74258 1.43795 1.43820 -0.68456 -2.78722 -2.74653 1.41390 -0.68876 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.004651 0.001376 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.661840e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 20 11 21 10 11 6 7 10 12 8 11 13 9 14 15 9 16 17 18 19 1.4017 0.9958 1.4067 0.9956 1.2514 1.2503 1.5719 1.567 1.5221 1.103 1.5579 1.5184 1.1077 1.5462 1.1029 1.106 1.5492 1.1051 1.1029 1.1038 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 10 11 6 6 6 7 7 10 5 5 5 8 8 11 5 5 5 9 9 14 6 6 6 9 9 16 7 7 7 8 8 18 1 1 3 2 2 4 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 20 21 7 10 12 10 12 12 8 11 13 11 13 13 9 14 15 14 15 15 9 16 17 16 17 17 8 18 19 18 19 19 3 5 5 4 6 6 109.1624 109.1589 104.6404 111.0022 112.7039 110.6559 111.02 106.8879 106.6948 112.3526 107.3577 112.8402 110.6748 106.8276 103.7175 112.3137 108.5638 114.2524 110.0075 107.8511 105.0347 109.3535 111.6884 110.6839 112.7601 107.3235 103.267 112.5848 110.2223 112.448 110.5883 107.7292 121.6757 110.8655 127.4506 121.4223 110.9359 127.6403 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 20 20 21 21 7 7 7 10 10 10 12 12 12 6 6 6 10 10 10 12 12 12 6 6 7 7 12 12 5 5 5 11 11 11 13 13 13 5 5 8 8 13 13 5 5 5 14 14 14 15 15 15 6 6 6 16 16 16 17 17 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 3 5 4 6 8 11 13 8 11 13 8 11 13 9 14 15 9 14 15 9 14 15 1 3 1 3 1 3 9 16 17 9 16 17 9 16 17 2 4 2 4 2 4 8 18 19 8 18 19 8 18 19 7 18 19 7 18 19 7 18 -0.1762 -179.2113 0.7122 -178.8755 8.9279 -115.2312 127.6088 -110.4671 125.3738 8.2139 129.6696 5.5105 -111.6495 -30.8254 -154.6891 86.1428 88.8023 -35.0614 -154.2295 -152.6785 83.4578 -35.7103 -170.1365 10.8979 74.1376 -104.8281 -46.8641 134.1703 16.2811 -102.5337 138.824 140.1395 21.3246 -97.3177 -100.2115 140.9737 22.3314 -57.584 122.8603 -178.2633 2.181 59.8916 -119.6641 41.2042 162.7362 -76.9524 163.7943 -74.6737 45.6377 -74.749 46.783 167.0945 -35.5479 -157.1721 82.3529 82.3691 -39.2551 -159.7301 -157.3953 80.9805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.0725 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4.262714 4.092260 2.716559 2.486757 2.459780 2.738099 0.000000 3.961897 5.255319 3.154748 5.008658 2.823706 2.899849 2.190460 2.197755 1.106570 3.037067 4.350502 3.885495 3.122584 2.510343 3.095968 3.094138 2.464684 1.785172 0.000000 0.995769 5.254988 2.388981 6.704068 3.277061 4.507493 3.932803 5.405477 4.800156 1.967939 5.515351 3.472904 4.366829 3.497878 4.770406 6.244362 5.976689 5.708602 4.449389 0.000000 5.462902 0.995559 5.115802 2.388720 3.855519 3.277611 5.090762 4.527896 5.589848 4.684742 1.972134 3.389038 3.536284 5.951026 5.018089 4.487802 5.054078 6.412989 6.155507 6.157847 0.000000 1.5167651 0.8518829 0.6612021 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= 130 130 130 130 130 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3585 LenP2D= 12839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.15D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 130 130 130 130 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -572.636242932950 -572.735546262373 -0.099303329423 -572.802621872640 -0.067075610267 -572.261639184854 0.540982687786 -572.908805099862 -0.647165915008 -572.945463487263 -0.036658387401 -572.955881944346 -0.010418457083 -572.956020419819 -0.000138475473 -572.956027188975 -0.000006769156 -572.956069407393 -0.000042218418 -572.956068945963 0.000000461430 -572.956069635794 -0.000000689831 -572.956069647610 -0.000000011816 -572.956069657378 -0.000000009768 -572.956069657838 -0.000000000460 -572.956069657910 -0.000000000071 -572.956069657919 -0.000000000010 -572.956069658 17 5.712498486550e+02 -2.653727229633e+03 8.541676620536e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.32190452e-02 -7.11301555e-01 1.81842715e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.006532906 -0.027725251 0.007913583 0.009648769 -0.027880059 -0.000812641 0.037695635 0.016612230 -0.024996543 -0.043128485 0.013735734 0.010401316 0.013908194 -0.004592331 0.018270857 -0.013845283 0.006723595 -0.005456501 0.002905805 0.010441097 0.006241922 -0.002317859 0.012945830 -0.007695062 0.006220335 0.010964108 -0.004820288 -0.025242515 0.004369560 0.017225046 0.023777658 0.005808103 -0.010598456 -0.004582207 -0.006845862 -0.002316848 0.003858020 -0.004749787 -0.002553028 0.005279543 -0.002720386 0.001448831 -0.003178974 0.000679718 0.005506295 -0.006161679 -0.004539194 0.002348755 -0.003812645 0.001058937 -0.005163108 -0.000016713 0.006853432 0.000649189 0.005899521 0.000015614 -0.002704246 0.010006427 -0.005626078 -0.006351254 -0.010380639 -0.005529010 0.003462181 0.043128485 0.012591072 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -572.972784686791 -572.972846764917 -0.000062078126 -572.972846247899 0.000000517017 -572.972847277194 -0.000001029295 -572.972847307196 -0.000000030002 -572.972847318383 -0.000000011187 -572.972847321026 -0.000000002642 -572.972847321075 -0.000000000050 -572.972847321080 -0.000000000005 -572.972847321 9 5.703758174494e+02 -2.621445215465e+03 8.385313576925e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 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 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 -18.818672 -18.814207 -18.776267 -18.772391 -10.044682 -10.041216 -9.936118 -9.927692 -9.911219 -9.900190 -9.898180 -1.025290 -1.020329 -0.944777 -0.940266 -0.784815 -0.682933 -0.680982 -0.603575 -0.570809 -0.529789 -0.508028 -0.472694 -0.452292 -0.432032 -0.426963 -0.412730 -0.404208 -0.392435 -0.382125 -0.354965 -0.346722 -0.324896 -0.320445 -0.309647 -0.307382 -0.305583 -0.291856 -0.283850 -0.280012 -0.241121 -0.237543 -0.064882 -0.053385 0.030885 0.033100 0.076868 0.086662 0.103562 0.108236 0.116271 0.134579 0.142029 0.147122 0.162630 0.169715 0.170749 0.196866 0.199839 0.211672 0.221082 0.230218 0.248206 0.253454 0.264259 0.276271 0.294863 0.303869 0.323334 0.336107 0.359811 0.369982 0.396388 0.398940 0.408505 0.423193 0.434978 0.446362 0.457458 0.467378 0.480068 0.491242 0.498945 0.506681 0.540795 0.544908 0.600609 0.619973 0.629428 0.669640 0.687816 0.716117 0.754066 0.760178 0.777955 0.815375 0.830589 0.835827 0.859908 0.885368 0.914566 0.954935 0.976199 1.012716 1.024992 1.060082 1.093334 1.112578 1.146903 1.154246 1.184895 1.227555 1.283395 1.362794 1.475758 1.568753 1.599749 1.681652 1.710272 22.346759 22.426726 22.524674 22.621303 22.632069 22.658566 22.677202 41.446817 41.453743 41.525327 41.528833 29.116019 29.116223 29.117014 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2.849372 3.072390 4.847303 4.767731 5.204528 5.186435 57.410177 57.399327 57.412140 57.409707 57.407487 57.372488 57.374374 105.854530 105.853658 105.841856 105.842182 5.703758174494D+02 PT2788.200S 2017-06-17T09:22:06.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O C C C C C C C H H H H H H H H H H -0.377811 -0.384528 -0.212421 -0.210161 -0.192985 -0.203514 -0.473645 -0.483392 -0.458151 0.122257 0.122440 0.282853 0.285799 0.253604 0.219358 0.255782 0.230637 0.230241 0.241931 0.373361 0.378344 0.00000 -10.04122 -9.93612 -9.92769 -9.91122 -9.90019 -9.89818 -1.02529 -1.02033 -0.94478 -0.94027 -0.78482 -0.68293 -0.68098 -0.60357 -0.57081 -0.52979 -0.50803 -0.47269 -0.45229 -0.43203 -0.42696 -0.41273 -0.40421 -0.39243 -0.38213 -0.35496 -0.34672 -0.32490 -0.32045 -0.30965 -0.30738 -0.30558 -0.29186 -0.28385 -0.28001 -0.24112 -0.23754 -0.06488 -0.05339 0.03089 0.03310 0.07687 0.08666 0.10356 0.10824 0.11627 0.13458 0.14203 0.14712 0.16263 0.16971 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|21 H 1S|2S 1.13237 0.85936 0.95488 0.88971 1.05475 1.20291 1.18563 0.27709 0.44375 0.41392 1.13238 0.85937 0.95424 0.88945 1.14765 1.03993 1.25483 0.36661 0.26947 0.50420 1.13254 0.85915 0.97767 0.85110 1.23788 1.07949 1.05745 0.42786 0.39248 0.21556 1.13254 0.85915 0.97811 0.85040 1.10354 1.24750 1.02312 0.25242 0.41255 0.36677 1.17433 0.81403 0.72731 0.62573 0.83955 0.89970 0.88733 0.05492 0.08327 0.10927 1.17429 0.81403 0.72456 0.61374 0.83923 0.88972 0.91186 0.02825 0.06696 0.11704 1.17433 0.81419 0.72594 0.64886 0.93401 0.81760 0.89533 0.26126 0.04914 0.12825 1.17429 0.81425 0.72373 0.63439 0.89753 0.83271 0.93066 0.13228 0.08216 0.24648 1.17430 0.81426 0.72477 0.62250 0.87786 0.90141 0.87672 0.11495 0.19904 0.12844 1.17472 0.81388 0.81308 0.24056 0.83382 0.73722 0.84115 0.12364 0.17415 0.08824 1.17472 0.81387 0.81231 0.25572 0.91217 0.78581 0.71372 0.12172 0.08957 0.19506 0.51017 0.20187 0.50313 0.19640 0.51324 0.23503 0.51339 0.26218 0.51030 0.24292 0.51522 0.25518 0.51438 0.25577 0.51393 0.26367 0.47268 0.14822 0.47306 0.14760 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O C C C C C C C H H H H H H H H H H -0.414373 -0.418116 -0.231177 -0.226130 -0.215427 -0.179677 -0.448921 -0.468476 -0.434255 0.159551 0.125341 0.287957 0.300462 0.251730 0.224432 0.246781 0.229596 0.229844 0.222405 0.379108 0.379345 0.00000 5.57109076e-01 -1.46637321e-01 5.29309999e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4160 -0.3727 1.3454 1.9885 -64.6277 -59.7434 -68.1703 4.4494 1.7246 -1.5796 -0.4472 4.4371 -3.9899 4.4494 1.7246 -1.5796 60.8672 -14.8429 12.7197 -1.8587 -43.8385 3.8539 -11.8394 4.5148 5.7789 3.1078 -1166.2594 -675.4191 -277.4170 41.1747 -12.6539 33.4312 -14.2060 -3.2017 -18.3003 -232.3054 -272.2593 -167.8205 -11.2054 -14.3576 21.5430 0 -572.9728473 9.167E-9 9.311E-6 -0.3324929,3.2988521,-2.9663592,3.3080224,1.2821892,-1.1743772 C01 [X(C7H10O4)] 0.5571091 -0.1466373 0.52931 @ -0.000008863 -0.000002155 0.000017636 0.000000990 -0.000004401 -0.000015217 0.000005890 -0.000003087 0.000014785 -0.000003379 0.000007490 -0.000022317 -0.000014629 -0.000008597 0.000007074 0.000003264 -0.000000023 -0.000000921 -0.000001385 0.000009190 0.000004381 0.000007994 0.000000855 -0.000009319 0.000013307 -0.000008519 0.000008563 0.000011470 -0.000004926 0.000008758 -0.000005772 0.000013466 -0.000012822 -0.000009833 -0.000000883 -0.000002030 0.000008590 -0.000000562 -0.000004749 -0.000009562 -0.000006032 0.000015716 -0.000017290 0.000000163 -0.000003342 0.000003259 0.000003620 -0.000011277 0.000009273 0.000005554 -0.000007030 0.000004362 0.000003387 0.000000077 0.000009742 -0.000003676 0.000009248 -0.000002102 -0.000007107 0.000022550 -0.000005325 0.000006242 -0.000019765 148.0725 AuxInfo=1/0/N:9,7,8,5,6,10,11,1,3,2,4/E:(2,3)(4,5)(6,7)(8,10)(9,11)/CRV:6.3,7.3,9.1,11.1/rA:21OOO1O1CCCCCC3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s1s3s5;s2s4s6;s5;s6;s7;s7;s8;s8;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000089554 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.0725 0 1 AuxInfo=1/0/N:9,7,8,5,6,10,11,1,3,2,4/E:(2,3)(4,5)(6,7)(8,10)(9,11)/CRV:6.3,7.3,9.1,11.1/rA:21OOO1O1CCCCCC3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s1s3s5;s2s4s6;s5;s6;s7;s7;s8;s8;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9888.inp" -scrdir="/scratch/" chk=000089554-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 000089554 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000198 0.000052 0.084905 0.037389 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.534089e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 639.5651828803 130 304 130 42 42 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.0725 AuxInfo=1/0/N:9,7,8,5,6,10,11,1,3,2,4/E:(2,3)(4,5)(6,7)(8,10)(9,11)/CRV:6.3,7.3,9.1,11.1/rA:21OOO1O1CCCCCC3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s1s3s5;s2s4s6;s5;s6;s7;s7;s8;s8;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.565885 0.000000 2.318020 4.133323 0.000000 5.888637 2.318683 5.277218 0.000000 2.408633 2.941160 2.489848 3.598490 0.000000 3.786482 2.410596 2.894730 2.487532 1.571911 0.000000 3.072762 4.271842 3.453186 4.232435 1.567014 2.484270 0.000000 4.691744 3.801789 3.767603 2.921279 2.510988 1.557927 2.426965 0.000000 4.112977 4.768648 3.635426 4.236748 2.448555 2.465616 1.546210 1.549185 0.000000 1.401742 3.708891 1.251424 4.851117 1.522094 2.550041 2.540678 3.508288 3.209243 0.000000 4.742247 1.406741 4.105824 1.250348 2.567469 1.518408 3.544742 2.563035 3.729501 3.682955 0.000000 2.534374 2.599914 3.215614 3.601010 1.102979 2.241839 2.216307 3.343592 3.389699 2.123379 2.606509 0.000000 3.850881 2.633734 2.334234 3.149200 2.176428 1.107701 3.264315 2.207422 3.064137 2.480997 2.122825 2.892561 0.000000 2.727647 5.107071 3.610293 5.304650 2.232526 3.440710 1.102867 3.426567 2.237851 2.656021 4.549630 2.744560 4.058779 0.000000 3.833618 4.354627 4.441463 4.006989 2.186878 2.926389 1.106049 2.780000 2.187320 3.442336 3.571090 2.400926 3.908534 1.785363 0.000000 5.439744 3.952068 4.771795 2.464644 3.111173 2.188466 2.860857 1.105068 2.197844 4.362056 2.577764 3.688498 3.033191 3.919875 2.776611 0.000000 5.388555 4.358936 4.027667 3.401735 3.388584 2.216659 3.399627 1.102922 2.222263 4.097644 3.146646 4.285099 2.390200 4.300215 3.851773 1.778609 0.000000 5.019181 5.666885 4.697767 4.794109 3.435560 3.431293 2.218139 2.219083 1.103824 4.252148 4.521454 4.262714 4.092259 2.716559 2.486757 2.459780 2.738098 0.000000 3.961897 5.255318 3.154748 5.008658 2.823706 2.899849 2.190460 2.197755 1.106569 3.037067 4.350502 3.885495 3.122584 2.510343 3.095968 3.094138 2.464684 1.785172 0.000000 0.995770 5.254988 2.388982 6.704068 3.277062 4.507493 3.932803 5.405477 4.800156 1.967938 5.515352 3.472904 4.366828 3.497878 4.770406 6.244363 5.976689 5.708601 4.449389 0.000000 5.462902 0.995560 5.115803 2.388721 3.855519 3.277610 5.090763 4.527897 5.589849 4.684743 1.972134 3.389038 3.536284 5.951027 5.018089 4.487802 5.054078 6.412989 6.155508 6.157848 0.000000 C7H10O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.0725 AuxInfo=1/0/N:9,7,8,5,6,10,11,1,3,2,4/E:(2,3)(4,5)(6,7)(8,10)(9,11)/CRV:6.3,7.3,9.1,11.1/rA:21OOO1O1CCCCCC3C3HHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s1s3s5;s2s4s6;s5;s6;s7;s7;s8;s8;s9;s9;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 1.5167650 0.8518829 0.6612021 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= 3741 NPrTT= 19176 LenC2= 3585 LenP2D= 12839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.15D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -572.665395535051 -572.756237531184 -0.090841996133 -572.815301576838 -0.059064045653 -572.257381067859 0.557920508978 -572.927946272736 -0.670565204877 -572.961619645960 -0.033673373224 -572.972535981344 -0.010916335384 -572.972720336523 -0.000184355179 -572.972729322782 -0.000008986259 -572.972782446035 -0.000053123253 -572.972781868151 0.000000577884 -572.972782672282 -0.000000804131 -572.972782668254 0.000000004027 -572.972782690732 -0.000000022478 -572.972782690905 -0.000000000173 -572.972782690920 -0.000000000015 -572.972782690922 -0.000000000002 -572.972782691 17 5.703759680228e+02 -2.621445322332e+03 8.385313887376e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 939524096 MDV= 903196159 LenX= 903196159 LenY= 903178818 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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=37387118. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.60D-15 1.52D-09 XBig12= 1.00D+02 4.29D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.60D-15 1.52D-09 XBig12= 6.48D+01 2.33D+00. 63 vectors produced by pass 2 Test12= 5.60D-15 1.52D-09 XBig12= 1.49D-01 4.47D-02. 63 vectors produced by pass 3 Test12= 5.60D-15 1.52D-09 XBig12= 1.20D-04 1.18D-03. 38 vectors produced by pass 4 Test12= 5.60D-15 1.52D-09 XBig12= 1.58D-08 1.57D-05. 5 vectors produced by pass 5 Test12= 5.60D-15 1.52D-09 XBig12= 9.89D-13 9.40D-08. 1 vectors produced by pass 6 Test12= 5.60D-15 1.52D-09 XBig12= 2.68D-16 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 296 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.539 3.953 83.554 -0.073 0.941 71.681 152.844 19.468 132.689 -2.952 -0.288 140.814 (Enter /mnt/data/applications/G09/g09/l716.exe) PT677.200S 2017-06-17T09:25:05.000+02:00 -18.81868 -18.81421 -18.77627 -18.77239 -10.04469 -10.04121 -9.93612 -9.92769 -9.91121 -9.90019 -9.89817 -1.02529 -1.02033 -0.94478 -0.94026 -0.78480 -0.68293 -0.68098 -0.60358 -0.57081 -0.52979 -0.50803 -0.47269 -0.45228 -0.43203 -0.42697 -0.41273 -0.40421 -0.39243 -0.38213 -0.35496 -0.34672 -0.32490 -0.32044 -0.30965 -0.30738 -0.30558 -0.29186 -0.28385 -0.28001 -0.24113 -0.23754 -0.06488 -0.05339 0.03088 0.03310 0.07686 0.08667 0.10356 0.10823 0.11625 0.13458 0.14203 0.14712 0.16262 0.16972 0.17074 0.19687 0.19983 0.21167 0.22108 0.23023 0.24820 0.25345 0.26427 0.27627 0.29486 0.30386 0.32332 0.33610 0.35981 0.36996 0.39637 0.39893 0.40850 0.42318 0.43497 0.44637 0.45746 0.46738 0.48005 0.49124 0.49893 0.50668 0.54080 0.54492 0.60062 0.61998 0.62944 0.66964 0.68782 0.71614 0.75406 0.76018 0.77797 0.81534 0.83058 0.83585 0.85991 0.88537 0.91458 0.95496 0.97622 1.01272 1.02499 1.06010 1.09335 1.11259 1.14691 1.15425 1.18489 1.22756 1.28341 1.36280 1.47576 1.56876 1.59973 1.68165 1.71026 22.34676 22.42672 22.52468 22.62131 22.63207 22.65857 22.67721 41.44682 41.45374 41.52533 41.52883 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O C C C C C C C H H H H H H H H H H -0.414348 -0.418109 -0.231137 -0.226155 -0.215033 -0.179797 -0.449175 -0.468360 -0.434173 0.159343 0.125403 0.287901 0.300443 0.251753 0.224490 0.246736 0.229561 0.229837 0.222366 0.379121 0.379331 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O O C C C C C C C -0.035226 -0.038778 -0.231137 -0.226155 0.072868 0.120646 0.027068 0.007937 0.018030 0.159343 0.125403 0.00000 -5.77704361e-01 -6.84488688e-02 -5.23209248e-01 9.45389939e+01 3.95318213e+00 8.35537715e+01 -7.25728534e-02 9.40759469e-01 7.16814258e+01 -30.5951 -3.8024 -0.0007 0.0007 0.0009 9.3718 19.7189 24.6876 44.6205 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 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