Gaussian 09 GINC-KIMIK2065 CBGUSER 000228434 EM64L-G09RevD.01 6-Jan-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 120.0624 0 1 AuxInfo=1/0/N:7,8,6,5,9,4,2,3,1/E:(1,2)/CRV:4.3,5.3,7.1,8.1/rA:17OO1O1CC3CCCC3HHHHHHHH/rB:;;s1;s2s4;s5;s4;s4;s1s3s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4726.inp" -scrdir="/scratch/" chk=000228434.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 000228434 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 5 6 6 6 7 7 7 8 8 8 4 9 5 9 5 7 8 6 9 10 11 12 13 14 15 16 17 1.4728 1.3915 1.1972 1.197 1.5587 1.5142 1.5143 1.5113 1.5064 1.1111 1.1111 1.1006 1.0981 1.0986 1.1006 1.0986 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 1 1 5 5 7 2 2 4 5 5 5 9 9 10 4 4 4 12 12 13 4 4 4 15 15 16 1 1 3 1 4 4 4 4 4 4 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 5 7 8 7 8 8 4 6 6 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 3 6 6 112.5473 104.5431 106.728 106.7327 111.4424 111.432 115.1626 126.0156 126.871 107.1134 105.8881 111.9577 111.9625 111.7313 111.7356 103.7263 110.9099 112.1242 111.5781 106.2075 107.7139 108.0499 110.9096 111.5786 112.1251 107.7113 106.2067 108.052 119.1996 109.9081 130.8923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 4 4 1 1 7 7 8 8 1 1 1 5 5 5 8 8 8 1 1 1 5 5 5 7 7 7 2 2 2 4 4 4 5 5 10 10 11 11 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 9 9 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 5 7 8 3 6 2 6 2 6 2 6 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 9 10 11 9 10 11 1 3 1 3 1 3 -0.026 -118.2112 118.1495 -179.9945 0.0061 -179.9649 0.0355 -65.0447 114.9557 65.1142 -114.8854 -61.6004 56.9461 178.3095 -175.1625 -56.616 64.7474 56.6507 175.1971 -63.4394 61.6149 -178.2981 -56.9309 175.1744 -64.7385 56.6286 -56.6335 63.4535 -175.1793 179.968 -58.0384 57.9663 -0.0324 121.9612 -122.0341 0.0174 -179.9819 -122.121 57.8797 122.1643 -57.835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 102 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 17 17 17 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= 2485 NPrTT= 12774 LenC2= 2421 LenP2D= 9092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 3.34D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00422 0.00517 0.00577 0.00578 0.00850 0.00957 0.04479 0.04640 0.05661 0.05717 0.05869 0.05873 0.06589 0.07037 0.08842 0.09041 0.10215 0.14013 0.14949 0.16000 0.16000 0.16000 0.16006 0.16063 0.18954 0.22738 0.25007 0.25758 0.27401 0.29618 0.30927 0.30966 0.31585 0.32485 0.32541 0.33621 0.33663 0.33842 0.33855 0.33894 0.33989 0.35225 0.46378 0.91906 1.07308 RFO step: Lambda=-5.47797293D-05 EMin= 4.21518054D-03 1 2 3 0.00240285 0.00000554 0.00000000 0.00000763 0.00000593 0.00000593 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.84037 2.68000 2.35751 2.34085 2.94203 2.90475 2.90480 2.88405 2.88751 2.08900 2.08898 2.08622 2.08751 2.08570 2.08622 2.08571 2.08752 1.95884 1.82085 1.88994 1.88995 1.93974 1.93961 1.97579 2.17085 2.22243 1.88991 1.84312 1.94744 1.94754 1.93814 1.93822 1.85137 1.91526 1.94344 1.91582 1.88930 1.90286 1.89652 1.91526 1.91581 1.94346 1.90284 1.88928 1.89653 2.12527 1.91206 2.24585 -0.00034 -2.06768 2.06686 -3.14153 0.00003 -3.14110 0.00051 -1.10809 2.03353 1.10912 -2.03245 -1.09175 0.99969 3.10054 -3.08191 -0.99047 1.11038 1.00402 3.09546 -1.08687 1.09184 -3.10048 -0.99960 3.08193 -1.11038 0.99049 -1.00393 1.08695 -3.09537 3.14112 -1.03441 1.03331 -0.00050 2.10716 -2.10831 0.00030 -3.14132 -2.11342 1.02815 2.11417 -1.02745 0.00113 -0.00140 0.00176 -0.00034 -0.00245 0.00054 0.00054 -0.00105 -0.00028 -0.00022 -0.00022 -0.00055 -0.00055 -0.00011 -0.00055 -0.00011 -0.00055 -0.00027 -0.00021 0.00004 0.00004 0.00018 0.00018 -0.00024 -0.00068 0.00005 0.00063 -0.00017 0.00014 0.00014 -0.00018 -0.00018 0.00023 -0.00016 0.00004 -0.00018 0.00005 0.00019 0.00006 -0.00016 -0.00018 0.00004 0.00019 0.00005 0.00006 0.00001 0.00002 -0.00003 0.00000 -0.00012 0.00012 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00004 0.00011 0.00010 0.00009 -0.00009 -0.00010 -0.00012 0.00001 0.00004 0.00002 -0.00011 -0.00009 -0.00010 0.00009 0.00012 0.00010 0.00000 -0.00024 0.00024 0.00000 -0.00024 0.00024 0.00000 0.00000 0.00003 0.00003 -0.00003 -0.00003 0.00078 0.00040 0.00262 0.00153 -0.00136 0.00089 0.00089 -0.00119 0.00091 -0.00017 -0.00017 -0.00002 0.00005 -0.00009 -0.00002 -0.00009 0.00005 -0.00269 0.00082 0.00005 0.00005 0.00015 0.00015 -0.00106 -0.00106 -0.00054 0.00160 -0.00223 -0.00009 -0.00009 -0.00019 -0.00019 0.00281 -0.00062 -0.00024 -0.00279 0.00181 0.00138 0.00063 -0.00062 -0.00279 -0.00025 0.00138 0.00181 0.00063 -0.00128 0.00251 -0.00123 0.00001 -0.00060 0.00063 0.00000 -0.00001 -0.00001 -0.00001 0.00057 0.00058 -0.00060 -0.00059 -0.00022 0.00148 0.00024 -0.00130 0.00039 -0.00085 -0.00080 0.00090 -0.00034 0.00020 -0.00025 -0.00150 0.00129 0.00084 -0.00041 0.00078 0.00033 -0.00092 0.00001 -0.00170 0.00172 0.00001 -0.00171 0.00172 0.00000 -0.00001 0.00163 0.00162 -0.00162 -0.00163 0.00373 -0.00319 0.00104 -0.00059 -0.00908 0.00185 0.00185 -0.00251 -0.00131 -0.00077 -0.00077 -0.00175 -0.00172 -0.00019 -0.00175 -0.00019 -0.00172 0.00091 -0.00185 -0.00062 -0.00063 0.00181 0.00182 -0.00078 -0.00304 0.00032 0.00272 0.00002 0.00131 0.00131 -0.00285 -0.00283 0.00289 -0.00082 0.00017 0.00031 -0.00047 0.00090 -0.00006 -0.00083 0.00031 0.00018 0.00090 -0.00047 -0.00006 0.00151 -0.00181 0.00029 0.00005 -0.00080 0.00091 -0.00015 0.00006 0.00003 -0.00014 -0.00086 -0.00104 0.00093 0.00076 -0.00139 -0.00241 -0.00218 0.00021 -0.00082 -0.00058 -0.00310 -0.00412 -0.00388 0.00130 0.00209 0.00233 -0.00029 0.00049 0.00073 0.00300 0.00379 0.00403 -0.00001 -0.00271 0.00268 0.00017 -0.00253 0.00286 -0.00015 0.00009 -0.00015 0.00008 -0.00014 0.00010 0.00451 -0.00280 0.00366 0.00094 -0.01044 0.00274 0.00273 -0.00369 -0.00040 -0.00094 -0.00094 -0.00177 -0.00168 -0.00028 -0.00178 -0.00028 -0.00168 -0.00178 -0.00103 -0.00058 -0.00058 0.00196 0.00198 -0.00184 -0.00410 -0.00022 0.00432 -0.00222 0.00119 0.00120 -0.00305 -0.00304 0.00570 -0.00145 -0.00008 -0.00250 0.00134 0.00226 0.00056 -0.00146 -0.00250 -0.00008 0.00227 0.00134 0.00056 0.00023 0.00071 -0.00094 0.00006 -0.00140 0.00154 -0.00015 0.00005 0.00002 -0.00015 -0.00029 -0.00046 0.00033 0.00016 -0.00160 -0.00094 -0.00194 -0.00109 -0.00043 -0.00143 -0.00389 -0.00322 -0.00423 0.00150 0.00183 0.00083 0.00099 0.00133 0.00032 0.00377 0.00411 0.00311 0.00000 -0.00441 0.00440 0.00018 -0.00424 0.00458 -0.00015 0.00008 0.00147 0.00170 -0.00175 -0.00153 2.84487 2.67720 2.36117 2.34179 2.93159 2.90749 2.90753 2.88036 2.88711 2.08807 2.08805 2.08444 2.08584 2.08542 2.08444 2.08543 2.08584 1.95705 1.81982 1.88937 1.88937 1.94170 1.94159 1.97394 2.16674 2.22221 1.89424 1.84090 1.94863 1.94873 1.93509 1.93518 1.85706 1.91380 1.94336 1.91332 1.89064 1.90512 1.89708 1.91380 1.91332 1.94338 1.90511 1.89062 1.89709 2.12551 1.91277 2.24491 -0.00028 -2.06909 2.06840 3.14150 0.00008 -3.14108 0.00036 -1.10838 2.03307 1.10945 -2.03228 -1.09336 0.99876 3.09860 -3.08300 -0.99089 1.10895 1.00013 3.09224 -1.09110 1.09333 -3.09864 -0.99877 3.08292 -1.10906 0.99081 -1.00015 1.09106 -3.09226 3.14112 -1.03882 1.03771 -0.00032 2.10292 -2.10373 0.00015 -3.14125 -2.11194 1.02984 2.11242 -1.02898 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002451 0.000443 0.008462 0.002404 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.582985e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 3 4 4 4 5 6 6 6 7 7 7 8 8 8 4 9 5 9 5 7 8 6 9 10 11 12 13 14 15 16 17 1.5031 1.4182 1.2475 1.2387 1.5569 1.5371 1.5372 1.5262 1.528 1.1055 1.1054 1.104 1.1047 1.1037 1.104 1.1037 1.1047 -DE/DX = 0.0011|-DE/DX = -0.0014|-DE/DX = 0.0018|-DE/DX = -0.0003|-DE/DX = -0.0025|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = -0.001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0006 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 4 1 1 1 5 5 7 2 2 4 5 5 5 9 9 10 4 4 4 12 12 13 4 4 4 15 15 16 1 1 3 1 4 4 4 4 4 4 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 5 7 8 7 8 8 4 6 6 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 3 6 6 112.233 104.3269 108.2857 108.2861 111.1387 111.1313 113.2042 124.3803 127.3356 108.284 105.6032 111.58 111.5858 111.0474 111.0516 106.0755 109.7361 111.3509 109.7682 108.2488 109.0256 108.6626 109.7362 109.768 111.3518 109.0249 108.2479 108.6632 121.7693 109.5529 128.6779 -DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 9 4 4 1 1 7 7 8 8 1 1 1 5 5 5 8 8 8 1 1 1 5 5 5 7 7 7 2 2 2 4 4 4 5 5 10 10 11 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 4 4 4 9 9 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 5 7 8 3 6 2 6 2 6 2 6 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 9 10 11 9 10 11 1 3 1 3 1 -0.0194 -118.4694 118.4221 180.0034 0.0018 -179.972 0.0294 -63.4887 116.5127 63.5478 -116.4507 -62.5528 57.2783 177.6481 -176.5805 -56.7495 63.6203 57.5259 177.3569 -62.2733 62.5576 -177.6442 -57.2731 176.5816 -63.6202 56.7509 -57.5208 62.2774 -177.3515 179.9728 -59.2671 59.2043 -0.0287 120.7314 -120.7972 0.0171 -179.9846 -121.0898 58.9085 121.1333 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 0 120.0624 AuxInfo=1/0/N:7,8,6,5,9,4,2,3,1/E:(1,2)/CRV:4.3,5.3,7.1,8.1/rA:17OO1O1CC3CCCC3HHHHHHHH/rB:;;s1;s2s4;s5;s4;s4;s1s3s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.558250 0.000000 2.234764 4.729847 0.000000 1.472836 2.461150 3.498193 0.000000 2.398290 1.197159 3.587756 1.558716 0.000000 2.373343 2.426569 2.462263 2.469793 1.511265 0.000000 2.397084 3.115050 4.389524 1.514239 2.539327 3.511213 0.000000 2.397178 3.115349 4.389119 1.514264 2.539191 3.510459 2.556519 0.000000 1.391470 3.573694 1.197012 2.382668 2.408205 1.506355 3.388350 3.387911 0.000000 3.151590 2.816119 2.861512 3.255228 2.184995 1.111096 4.478113 3.946762 2.177851 0.000000 3.151896 2.815815 2.861358 3.255773 2.185047 1.111085 3.948549 4.477856 2.177896 1.747829 0.000000 2.664658 4.150721 4.729022 2.166490 3.502723 4.345962 1.100553 2.809469 3.890057 5.294840 4.845159 0.000000 2.643809 3.390870 4.207140 2.179722 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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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13242 0.85922 0.95475 0.89730 0.98632 1.17513 1.26049 0.14615 0.35684 0.45608 1.13246 0.85917 0.97993 0.82770 1.21632 1.23441 0.95261 0.29163 0.30647 0.32172 1.13246 0.85919 0.97861 0.82104 1.09843 1.30048 1.01022 0.20241 0.41504 0.34375 1.17446 0.81388 0.75236 0.46888 0.72679 0.87330 0.92645 -0.03838 0.02896 0.05115 1.17460 0.81380 0.79584 0.33723 0.90434 0.91605 0.66253 0.04749 0.07094 0.14705 1.17412 0.81421 0.72528 0.66757 0.88894 0.90581 0.94617 0.09373 0.14350 0.28164 1.17419 0.81429 0.72718 0.68806 0.92733 0.93208 0.87634 0.19949 0.22893 0.13347 1.17419 0.81429 0.72718 0.68805 0.92726 0.93215 0.87634 0.19940 0.22904 0.13346 1.17453 0.81401 0.80270 0.22997 0.86828 0.87052 0.74728 0.02927 0.13414 0.14267 0.49457 0.21364 0.49458 0.21361 0.50793 0.24367 0.51095 0.25832 0.50810 0.25607 0.50793 0.24366 0.50811 0.25605 0.51095 0.25832 -2.3547 -0.5423 0.0003 2.4164 -64.1167 -55.3639 -48.3610 -10.9985 -0.0157 -0.0129 -8.1695 0.5833 7.5862 -10.9985 -0.0157 -0.0129 -18.0260 -1.3656 0.1368 12.7847 -0.2922 0.0402 5.2648 -3.5562 0.0672 0.0203 -821.8360 -433.8434 -216.9302 -8.5377 -0.2947 -17.4787 -0.0753 -0.2037 -0.0303 -204.6925 -150.9989 -102.5266 -0.0406 -0.1134 2.9688 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.0624 AuxInfo=1/0/N:7,8,6,5,9,4,2,3,1/E:(1,2)/CRV:4.3,5.3,7.1,8.1/rA:17OO1O1CC3CCCC3HHHHHHHH/rB:;;s1;s2s4;s5;s4;s4;s1s3s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.621303 0.000000 2.322837 4.836548 0.000000 1.503057 2.484686 3.597242 0.000000 2.416832 1.247543 3.646534 1.556854 0.000000 2.407605 2.488980 2.496996 2.498771 1.526174 0.000000 2.464089 3.118595 4.534422 1.537127 2.551975 3.566277 0.000000 2.464115 3.118902 4.534057 1.537152 2.551882 3.565639 2.566616 0.000000 1.418193 3.650456 1.238726 2.425604 2.432797 1.528005 3.469921 3.469545 0.000000 3.167441 2.869003 2.873072 3.264532 2.189126 1.105453 4.514028 3.979360 2.184056 0.000000 3.167758 2.868753 2.872924 3.265037 2.189191 1.105443 3.980930 4.513856 2.184101 1.766576 0.000000 2.724167 4.148797 4.890120 2.174307 3.508346 4.401660 1.103978 2.797760 3.973237 5.328280 4.883611 0.000000 2.705611 3.392980 4.346448 2.195326 2.789727 3.484317 1.104664 3.526389 3.399442 4.548453 3.601815 1.789643 0.000000 3.428084 2.926748 5.481411 2.174516 2.820856 4.118094 1.103707 2.835488 4.340657 4.979565 4.484085 1.797597 1.794085 0.000000 2.724239 4.149015 4.889843 2.174331 3.508285 4.401175 2.797730 1.103979 3.972960 4.882132 5.328374 2.574832 3.801824 3.174077 0.000000 3.428104 2.927045 5.481080 2.174536 2.820734 4.117485 2.835524 1.103709 4.340327 4.482515 4.979439 3.174184 3.851361 2.657943 1.797592 0.000000 2.705615 3.393535 4.345768 2.195363 2.789631 3.483232 3.526393 1.104667 3.398772 3.599645 4.547597 3.801823 4.369624 3.851360 1.789637 1.794097 0.000000 2.4077410 1.4258533 1.1253221 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= 105 105 105 105 105 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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= 2485 NPrTT= 12774 LenC2= 2418 LenP2D= 9045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 3.59D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 105 105 105 105 105 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -458.278121520451 -458.354650723287 -0.076529202836 -458.428803356670 -0.074152633383 -457.978238389265 0.450564967405 -458.505885520848 -0.527647131583 -458.532415333507 -0.026529812660 -458.540633950577 -0.008218617069 -458.541074509798 -0.000440559221 -458.541100074986 -0.000025565188 -458.541102234662 -0.000002159675 -458.541198068178 -0.000095833516 -458.541198077958 -0.000000009779 -458.541198115948 -0.000000037991 -458.541198138614 -0.000000022666 -458.541198142925 -0.000000004312 -458.541198143084 -0.000000000158 -458.541198143097 -0.000000000013 -458.541198143102 -0.000000000006 -458.541198143 18 4.570662661940e+02 -2.000662060517e+03 6.212562243082e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17086141. IVT= 53564 IEndB= 53564 NGot= 402653184 MDV= 386516665 LenX= 386516665 LenY= 386504988 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.26412751e-01 -2.13369485e-01 1.11881671e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.003251501 0.011893773 0.000003019 -0.062777945 -0.051554001 -0.000102244 0.072758641 0.007910649 0.000055388 -0.002402923 -0.004365836 -0.000009382 0.052890483 0.050388796 0.000090991 0.008950309 -0.017674579 0.000008027 -0.010198787 0.005708944 -0.009769313 -0.010204307 0.005710114 0.009756317 -0.043410257 -0.008642264 -0.000031752 -0.001456750 0.003816042 -0.000896347 -0.001457710 0.003816273 0.000892806 0.000511108 0.002439129 0.002874100 0.002915670 -0.003444059 -0.002258835 -0.003149291 -0.002496944 0.000909368 0.000515969 0.002442595 -0.002869780 -0.003148120 -0.002499275 -0.000916041 0.002915410 -0.003449357 0.002263678 0.072758641 0.020016213 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -458.550791024281 -458.550986026090 -0.000195001809 -458.550881360524 0.000104665565 -458.551168245636 -0.000286885111 -458.551172573580 -0.000004327944 -458.551174531572 -0.000001957992 -458.551238713648 -0.000064182076 -458.551238717516 -0.000000003868 -458.551238773428 -0.000000055912 -458.551238782316 -0.000000008888 -458.551238786994 -0.000000004679 -458.551238787058 -0.000000000064 -458.551238787073 -0.000000000015 -458.551238787084 -0.000000000011 -458.551238787 14 4.564672215125e+02 -1.985358315399e+03 6.139997682674e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17085157. IVT= 53564 IEndB= 53564 NGot= 402653184 MDV= 386516665 LenX= 386516665 LenY= 386504988 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.817825 -18.796463 -18.775438 -10.047157 -10.026130 -9.999206 -9.948446 -9.915008 -9.914988 -1.020844 -0.993074 -0.955240 -0.751707 -0.738033 -0.653336 -0.598128 -0.557665 -0.507159 -0.463766 -0.457786 -0.424036 -0.409792 -0.405202 -0.389475 -0.389227 -0.371571 -0.360505 -0.350160 -0.346666 -0.329607 -0.327693 -0.267196 -0.253995 -0.225231 -0.104384 -0.061498 0.034379 0.059817 0.087203 0.097628 0.104688 0.110651 0.127033 0.149907 0.150296 0.158973 0.164367 0.164445 0.177055 0.185895 0.188498 0.192102 0.233526 0.265393 0.277635 0.278887 0.300442 0.308341 0.317764 0.338424 0.343208 0.375036 0.378415 0.408929 0.414770 0.422113 0.425021 0.470747 0.504760 0.509927 0.536391 0.596931 0.682136 0.702186 0.746323 0.778605 0.785383 0.821542 0.828838 0.850721 0.852959 0.884145 0.924275 0.937083 1.027499 1.054800 1.060264 1.079976 1.093114 1.115290 1.132995 1.198949 1.232876 1.311748 1.625978 1.667168 1.723696 22.338844 22.421567 22.527141 22.589188 22.605788 22.616518 41.491267 41.507633 41.532552 29.115666 29.116610 29.116925 15.957497 15.955398 15.959512 15.953592 15.955338 15.956350 2.442492 2.686975 2.730683 1.726780 1.546036 1.357972 1.672388 1.737063 1.765581 1.101349 1.337285 1.239931 2.378019 1.160792 2.028109 1.498415 1.590999 1.285917 1.498976 1.260116 1.746068 2.222397 2.390529 2.349679 2.392170 2.006833 2.307970 2.248011 1.363733 1.506977 1.499441 1.148867 1.160472 1.545317 1.344302 1.140998 1.800371 1.287776 1.223772 1.424794 1.479166 1.507802 1.266076 1.612416 1.434387 1.796137 1.415769 2.419449 0.957465 2.245955 1.139613 1.993250 2.403544 2.474640 2.241457 2.134187 1.297977 2.049761 3.335916 2.995994 1.903235 2.257653 2.187523 2.466942 2.387910 2.675846 2.693902 2.568442 2.854553 2.761120 2.794962 3.016577 2.647523 2.944085 3.147572 2.759074 2.608897 2.670175 2.868912 2.577015 2.579803 2.965301 3.131841 2.557348 2.652706 5.084343 5.180510 5.355949 57.414311 57.403342 57.414104 57.371995 57.398365 57.385156 105.848923 105.842701 105.841716 4.564672215125D+02 PT192.600S Sat Jan 6 17:35:24 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O C C C C C C H H H H H H H H -0.224690 -0.122428 -0.161632 0.222142 0.130136 -0.640958 -0.701364 -0.701359 0.186623 0.291792 0.291810 0.248395 0.230736 0.235823 0.248408 0.235840 0.230726 0.00000 -9.99921 -9.94845 -9.91501 -9.91499 -1.02084 -0.99307 -0.95524 -0.75171 -0.73803 -0.65334 -0.59813 -0.55766 -0.50716 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94 95 96 97 98 99 100 101 102 103 104 105 106 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 -18.81783 -18.79646 -18.77544 -10.04716 -10.02613 -9.99921 -9.94845 -9.91501 -9.91499 -1.02084 -0.99307 -0.95524 -0.75171 -0.73803 -0.65334 -0.59813 -0.55766 -0.50716 -0.46377 -0.45779 -0.42404 -0.40979 -0.40520 -0.38948 -0.38923 -0.37157 -0.36051 -0.35016 -0.34667 -0.32961 -0.32769 -0.26720 -0.25399 -0.22523 -0.10438 -0.06150 0.03438 0.05982 0.08720 0.09763 0.10469 0.11065 0.12703 0.14991 0.15030 0.15897 0.16437 0.16444 0.17706 0.18590 0.18850 0.19210 0.23353 0.26539 0.27764 0.27889 0.30044 0.30834 0.31776 0.33842 0.34321 0.37504 0.37841 0.40893 0.41477 0.42211 0.42502 0.47075 0.50476 0.50993 0.53639 0.59693 0.68214 0.70219 0.74632 0.77860 0.78538 0.82154 0.82884 0.85072 0.85296 0.88414 0.92427 0.93708 1.02750 1.05480 1.06026 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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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13248 0.85918 0.95756 0.90822 0.97315 1.16570 1.25406 0.16535 0.36251 0.45860 1.13256 0.85909 0.98268 0.85451 1.18579 1.22932 0.94730 0.30309 0.33406 0.33549 1.13256 0.85911 0.98234 0.84573 1.06010 1.30280 1.00778 0.21125 0.43127 0.35759 1.17454 0.81388 0.75134 0.49307 0.71388 0.86235 0.91851 -0.02264 0.03258 0.06042 1.17469 0.81383 0.79604 0.36563 0.89121 0.90417 0.64510 0.03814 0.06650 0.15978 1.17416 0.81421 0.72628 0.67013 0.87482 0.90141 0.94995 0.08815 0.13700 0.27793 1.17423 0.81430 0.72732 0.69498 0.91914 0.92987 0.86884 0.19035 0.22166 0.13422 1.17423 0.81430 0.72732 0.69497 0.91904 0.92994 0.86885 0.19024 0.22176 0.13424 1.17465 0.81403 0.80287 0.26290 0.85585 0.84880 0.72819 0.02110 0.13624 0.15338 0.49685 0.20982 0.49686 0.20980 0.50668 0.24945 0.50833 0.26224 0.50549 0.25806 0.50668 0.24944 0.50549 0.25805 0.50833 0.26225 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O C C C C C C H H H H H H H H -0.236829 -0.163909 -0.190531 0.202061 0.144910 -0.614043 -0.674912 -0.674904 0.201987 0.293322 0.293338 0.243865 0.229434 0.236453 0.243883 0.236457 0.229420 0.00000 -9.79730822e-01 -1.35339915e-01 -9.81536768e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4902 -0.3440 0.0000 2.5139 -65.0083 -55.5395 -48.6316 -11.1858 -0.0159 -0.0129 -8.6151 0.8536 7.7615 -11.1858 -0.0159 -0.0129 -24.3182 -0.8389 0.1326 11.8674 0.7895 0.0363 4.5027 -3.9420 0.0656 0.0206 -876.5169 -435.8532 -217.1420 -5.1226 -0.3041 -15.8620 -0.0734 -0.2125 -0.0313 -212.1745 -158.6427 -103.6818 -0.0402 -0.1155 4.0699 0 -458.5512388 5.674E-9 0.001043 -6.405141,0.6346522,5.7704887,-8.3163721,-0.0118387,-0.0096147 C01 [X(C6H8O3)] -0.9797308 -0.1353399 -0.0000098 @ 0.002091042 -0.000582477 0.000001206 -0.001532288 -0.000907063 -0.000002272 -0.000326052 -0.000070245 -0.000002244 -0.001273016 -0.003716983 -0.000003113 0.003153261 0.003615376 0.000006873 -0.001045321 -0.000926315 -0.000003449 -0.000187891 0.000886195 -0.001049903 -0.000188630 0.000886225 0.001050486 -0.000850291 0.000810902 0.000004763 0.000050487 0.000491732 0.000040580 0.000050044 0.000491727 -0.000040708 0.000135358 -0.000547687 0.000092319 -0.000262203 0.000170455 0.000455777 0.000155553 -0.000112739 0.000087705 0.000136617 -0.000547723 -0.000093461 0.000155846 -0.000111958 -0.000088368 -0.000262515 0.000170576 -0.000456190 120.0624 AuxInfo=1/0/N:7,8,6,5,9,4,2,3,1/E:(1,2)/CRV:4.3,5.3,7.1,8.1/rA:17OO1O1CC3CCCC3HHHHHHHH/rB:;;s1;s2s4;s5;s4;s4;s1s3s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000228434 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H8O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 120.0624 0 1 AuxInfo=1/0/N:7,8,6,5,9,4,2,3,1/E:(1,2)/CRV:4.3,5.3,7.1,8.1/rA:17OO1O1CC3CCCC3HHHHHHHH/rB:;;s1;s2s4;s5;s4;s4;s1s3s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6693.inp" -scrdir="/scratch/" chk=000228434-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 000228434 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 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 (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| 0.003700 0.001029 0.010400 0.003270 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.709513e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 456.3400712109 106 248 106 34 34 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.0624 AuxInfo=1/0/N:7,8,6,5,9,4,2,3,1/E:(1,2)/CRV:4.3,5.3,7.1,8.1/rA:17OO1O1CC3CCCC3HHHHHHHH/rB:;;s1;s2s4;s5;s4;s4;s1s3s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.621303 0.000000 2.322838 4.836548 0.000000 1.503056 2.484686 3.597242 0.000000 2.416833 1.247543 3.646535 1.556854 0.000000 2.407605 2.488980 2.496996 2.498770 1.526174 0.000000 2.464089 3.118595 4.534422 1.537127 2.551975 3.566277 0.000000 2.464115 3.118902 4.534057 1.537152 2.551882 3.565639 2.566616 0.000000 1.418194 3.650457 1.238726 2.425604 2.432797 1.528004 3.469921 3.469546 0.000000 3.167441 2.869002 2.873072 3.264531 2.189126 1.105453 4.514028 3.979360 2.184056 0.000000 3.167757 2.868753 2.872924 3.265037 2.189191 1.105443 3.980930 4.513856 2.184101 1.766576 0.000000 2.724167 4.148797 4.890121 2.174307 3.508346 4.401660 1.103978 2.797759 3.973237 5.328279 4.883610 0.000000 2.705611 3.392980 4.346449 2.195327 2.789727 3.484316 1.104664 3.526389 3.399442 4.548453 3.601815 1.789643 0.000000 3.428084 2.926748 5.481412 2.174517 2.820856 4.118094 1.103708 2.835487 4.340658 4.979565 4.484085 1.797597 1.794086 0.000000 2.724238 4.149015 4.889843 2.174331 3.508285 4.401175 2.797729 1.103979 3.972960 4.882132 5.328374 2.574832 3.801824 3.174076 0.000000 3.428104 2.927045 5.481080 2.174537 2.820735 4.117485 2.835523 1.103709 4.340327 4.482515 4.979438 3.174184 3.851361 2.657943 1.797592 0.000000 2.705616 3.393535 4.345769 2.195364 2.789631 3.483232 3.526394 1.104668 3.398774 3.599645 4.547597 3.801823 4.369625 3.851360 1.789637 1.794096 0.000000 C6H8O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.0624 AuxInfo=1/0/N:7,8,6,5,9,4,2,3,1/E:(1,2)/CRV:4.3,5.3,7.1,8.1/rA:17OO1O1CC3CCCC3HHHHHHHH/rB:;;s1;s2s4;s5;s4;s4;s1s3s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 2.4077410 1.4258531 1.1253219 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= 2485 NPrTT= 12774 LenC2= 2418 LenP2D= 9045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 3.59D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 105 105 105 105 105 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -458.283044906733 -458.348927060093 -0.065882153360 -458.407727720810 -0.058800660717 -457.964125962561 0.443601758248 -458.523666745838 -0.559540783277 -458.547853514310 -0.024186768472 -458.551090915899 -0.003237401589 -458.551275040642 -0.000184124743 -458.551284898351 -0.000009857709 -458.551286391351 -0.000001493000 -458.551253972436 0.000032418914 -458.551254035711 -0.000000063274 -458.551253984886 0.000000050825 -458.551254059430 -0.000000074544 -458.551254060206 -0.000000000776 -458.551254060373 -0.000000000167 -458.551254060413 -0.000000000040 -458.551254060412 0.000000000001 -458.551254060 18 4.564671131231e+02 -1.985358070655e+03 6.139996322605e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17085333. IVT= 53740 IEndB= 53740 NGot= 939524096 MDV= 923387401 LenX= 923387401 LenY= 923375724 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= 5671 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17080580. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.53D-15 1.85D-09 XBig12= 1.20D+02 6.29D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.53D-15 1.85D-09 XBig12= 6.94D+01 2.04D+00. 51 vectors produced by pass 2 Test12= 4.53D-15 1.85D-09 XBig12= 1.42D-01 6.46D-02. 51 vectors produced by pass 3 Test12= 4.53D-15 1.85D-09 XBig12= 9.96D-05 1.55D-03. 32 vectors produced by pass 4 Test12= 4.53D-15 1.85D-09 XBig12= 1.75D-08 1.74D-05. 5 vectors produced by pass 5 Test12= 4.53D-15 1.85D-09 XBig12= 1.56D-12 1.65D-07. 2 vectors produced by pass 6 Test12= 4.53D-15 1.85D-09 XBig12= 4.97D-16 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 243 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 69.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 87.020 -1.447 67.412 -0.001 0.000 54.459 160.797 8.855 116.504 -0.004 -0.003 80.794 (Enter /mnt/data/applications/G09/g09/l716.exe) PT377.300S Sat Jan 6 17:37:08 2018 -18.81783 -18.79647 -18.77544 -10.04716 -10.02613 -9.99920 -9.94846 -9.91501 -9.91499 -1.02085 -0.99308 -0.95524 -0.75171 -0.73804 -0.65333 -0.59813 -0.55767 -0.50716 -0.46378 -0.45779 -0.42404 -0.40979 -0.40520 -0.38948 -0.38923 -0.37157 -0.36050 -0.35016 -0.34667 -0.32961 -0.32769 -0.26720 -0.25400 -0.22524 -0.10439 -0.06150 0.03438 0.05981 0.08720 0.09763 0.10468 0.11065 0.12701 0.14990 0.15029 0.15898 0.16438 0.16444 0.17705 0.18589 0.18850 0.19210 0.23353 0.26537 0.27763 0.27885 0.30043 0.30833 0.31776 0.33843 0.34319 0.37504 0.37841 0.40892 0.41476 0.42211 0.42497 0.47074 0.50473 0.50993 0.53640 0.59693 0.68213 0.70219 0.74633 0.77859 0.78540 0.82154 0.82884 0.85072 0.85295 0.88415 0.92428 0.93708 1.02750 1.05479 1.06026 1.08001 1.09311 1.11529 1.13304 1.19898 1.23287 1.31176 1.62600 1.66715 1.72367 22.33884 22.42156 22.52714 22.58919 22.60579 22.61652 41.49126 41.50763 41.53255 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O C C C C C C H H H H H H H H -0.236787 -0.163906 -0.190550 0.202092 0.144918 -0.614160 -0.674939 -0.674933 0.201980 0.293371 0.293388 0.243866 0.229439 0.236453 0.243884 0.236458 0.229425 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O C C C C C C -0.236787 -0.163906 -0.190550 0.202092 0.144918 -0.027401 0.034820 0.034834 0.201980 0.00000 9.67620650e-01 2.04354646e-01 8.61331646e-04 8.70197541e+01 -1.44710569e+00 6.74116638e+01 -1.31723701e-03 -4.06770625e-04 5.44593423e+01 -2.8037 -0.0008 -0.0007 0.0005 13.9301 25.1183 47.5083 91.2257 192.0508 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 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 46.8745 91.1904 192.0285 196.7520 227.2938 280.9743 302.9282 376.7902 401.2710 473.0029 538.5265 553.8367 577.7279 597.4479 687.7624 794.1804 873.1785 908.8112 939.2624 942.7196 1001.5601 1030.7974 1104.1533 1133.6098 1173.5902 1199.8856 1230.5553 1242.7740 1376.3268 1392.6146 1397.3341 1451.5425 1462.2684 1471.6079 1484.5452 1675.0725 1719.6526 2991.9732 2993.3589 3018.8778 3071.9241 3091.9356 3095.2224 3101.2684 3106.5293 3.2481 4.7849 1.0320 3.0644 1.2012 2.6780 2.5400 6.2310 3.9515 2.1434 4.3264 12.2103 3.4324 3.9980 4.6225 3.1331 5.6071 2.5464 2.6160 1.4439 1.3513 4.0494 1.2764 3.5606 3.1253 3.8040 1.7453 2.5705 1.1967 1.1575 1.0990 1.0485 1.0465 1.0633 1.0530 11.9802 12.8367 1.0348 1.0354 1.0621 1.0986 1.1009 1.1003 1.1009 1.1002 0.0042 0.0234 0.0224 0.0699 0.0366 0.1246 0.1373 0.5212 0.3749 0.2825 0.7392 2.2067 0.6750 0.8408 1.2883 1.1643 2.5188 1.2392 1.3598 0.7560 0.7987 2.5351 0.9168 2.6959 2.5362 3.2268 1.5571 2.3391 1.3356 1.3227 1.2642 1.3016 1.3183 1.3567 1.3673 19.8053 22.3658 5.4578 5.4659 5.7030 6.1081 6.2007 6.2105 6.2385 6.2555 15.6749 5.3934 0.1590 0.2028 1.7362 4.2874 0.8186 8.5067 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