Gaussian 09 GINC-KIMIK2070 CBGUSER 000227756 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 152.06119999999999 0 1 AuxInfo=1/0/N:10,11,8,6,9,7,4,2,5,3,1/CRV:5.3,9.1/rA:21OOOOO1CCCC3CCHHHHHHHHHH/rB:;;;;s2;s3s6;s1s6;s1s5s7;s7;s4s8;s6;s8;s10;s10;s10;s11;s11;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17129.inp" -scrdir="/scratch/" chk=000227756.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 000227756 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 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 3 4 4 5 6 6 6 7 7 8 8 10 10 10 11 11 8 9 6 19 7 20 11 21 9 7 8 12 9 10 11 13 14 15 16 17 18 1.4649 1.3893 1.4127 0.9839 1.4252 0.9868 1.4263 0.9867 1.1962 1.5596 1.5492 1.1182 1.5555 1.5109 1.5345 1.113 1.1024 1.0977 1.0995 1.1065 1.1087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 7 11 2 2 2 7 7 8 3 3 3 6 6 9 1 1 1 6 6 11 1 1 5 7 7 7 14 14 15 4 4 4 8 8 17 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 9 19 20 21 7 8 12 8 12 12 6 9 10 9 10 10 6 11 13 11 13 13 5 7 7 14 15 16 15 16 16 8 17 18 17 18 18 111.9504 111.8948 111.0314 109.8506 113.659 111.2678 102.8053 105.0026 110.5148 113.8606 103.5023 107.9155 112.5563 104.6597 115.9264 111.5493 107.1946 106.802 104.1186 113.5695 113.0086 111.3991 119.3822 109.6544 130.956 110.6122 112.7704 111.9733 106.8525 107.6711 106.6634 109.8005 110.0304 103.2193 111.5664 111.8441 110.0682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 19 19 19 20 20 20 21 21 21 2 2 2 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 3 3 6 6 10 10 3 3 3 6 6 6 9 9 9 1 1 1 6 6 6 13 13 13 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 6 6 6 7 7 7 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 11 13 5 7 7 8 12 6 9 10 8 17 18 3 9 10 3 9 10 3 9 10 1 11 13 1 11 13 1 11 13 1 5 1 5 1 5 14 15 16 14 15 16 14 15 16 4 17 18 4 17 18 4 17 18 -11.656 110.3951 -131.6385 -175.1215 5.7607 -60.0776 58.2037 -179.5462 173.1689 -76.2726 47.2508 -64.2633 58.9042 176.3436 -134.1869 112.87 -10.4503 103.9831 -8.96 -132.2804 -19.2073 -132.1504 104.5293 -110.9386 131.3429 3.1921 12.4374 -105.2812 126.5681 133.4524 15.7339 -112.4169 -107.3332 73.6847 2.4347 -176.5474 128.5346 -50.4475 61.054 -179.3558 -59.0436 -57.8305 61.7598 -177.9281 -177.469 -57.8787 62.4334 74.9801 -47.2789 -171.0552 -167.074 70.6669 -53.1094 -38.0991 -160.3582 75.8655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 126 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= 3586 LenP2D= 12867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.76D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00363 0.00438 0.00728 0.00827 0.01268 0.01364 0.02406 0.03535 0.04058 0.04971 0.05032 0.05221 0.05435 0.05658 0.05790 0.05966 0.06056 0.06429 0.08092 0.09732 0.11152 0.11898 0.13926 0.14657 0.15072 0.15975 0.16022 0.16102 0.16157 0.16448 0.17026 0.19099 0.20932 0.22328 0.24557 0.25832 0.26665 0.27332 0.29693 0.30943 0.31883 0.32421 0.32788 0.33079 0.33346 0.33717 0.33750 0.34031 0.40641 0.42778 0.44200 0.45499 0.50138 0.50228 0.50718 0.96970 RFO step: Lambda=-4.96677163D-07. 1 2 3 0.00145453 0.00000141 0.00000000 0.00000143 0.00000095 0.00000095 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 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 2.86481 2.66752 2.76302 1.87548 2.80628 1.87561 2.76523 1.87480 2.34471 2.93883 2.92918 2.07846 2.93921 2.88241 2.89893 2.08433 2.08429 2.08396 2.08870 2.09303 2.08541 1.91780 1.92079 1.89726 1.88730 1.98559 1.95683 1.82769 1.81275 1.91955 1.96536 1.81988 1.85980 1.95086 1.81067 2.03487 1.97156 1.83023 1.88202 1.83817 2.02950 1.95165 1.91878 2.14033 1.90922 2.23339 1.91557 1.94802 1.92075 1.88251 1.91310 1.88311 1.93351 1.95678 1.83861 1.91929 1.90988 1.90364 -0.34031 1.83287 -2.40206 -3.07711 0.04245 -1.18169 0.86886 3.00510 -3.10106 -1.19250 0.96913 -1.01439 1.13694 -3.07795 -2.66738 1.67143 -0.50775 1.48355 -0.46083 -2.64001 -0.62363 -2.56802 1.53599 -1.65949 2.54720 0.32361 0.49172 -1.58478 2.47482 2.56777 0.49128 -1.73231 -1.64509 1.47297 0.26995 -2.89517 2.48934 -0.67578 0.93262 3.01871 -1.17420 -1.15810 0.92799 3.01826 3.02999 -1.16711 0.92316 1.05951 -1.11330 3.07922 3.10762 0.93481 -1.15585 -0.93584 -3.10865 1.08387 -0.00007 -0.00012 -0.00010 -0.00008 0.00016 -0.00004 -0.00011 -0.00006 0.00022 0.00006 0.00006 -0.00004 -0.00001 0.00000 0.00008 0.00000 -0.00003 0.00004 -0.00001 0.00004 -0.00006 0.00005 0.00007 -0.00001 -0.00004 -0.00003 0.00004 0.00001 -0.00003 0.00003 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00003 0.00004 0.00000 0.00004 -0.00001 -0.00012 0.00004 0.00005 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00004 0.00000 0.00003 0.00002 0.00004 0.00005 -0.00005 -0.00006 0.00000 0.00004 0.00004 -0.00008 0.00000 -0.00003 -0.00004 -0.00001 -0.00005 -0.00003 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00003 0.00001 0.00000 0.00002 0.00001 -0.00004 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00003 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00007 0.00002 0.00002 0.00002 -0.00002 -0.00002 0.00002 -0.00002 -0.00002 0.00000 -0.00004 0.00009 0.00007 -0.00005 0.00008 -0.00002 0.00000 0.00013 -0.00015 0.00000 0.00013 -0.00020 0.00013 0.00010 -0.00001 -0.00004 0.00002 -0.00003 0.00004 0.00004 -0.00003 0.00005 0.00005 -0.00013 0.00015 0.00038 -0.00010 0.00005 -0.00026 -0.00024 0.00000 -0.00005 0.00013 0.00027 -0.00004 -0.00028 0.00018 -0.00012 0.00031 -0.00042 -0.00005 0.00017 0.00010 0.00005 -0.00013 0.00001 -0.00020 -0.00012 0.00019 0.00021 -0.00007 0.00001 0.00005 -0.00020 0.00006 0.00018 -0.00010 0.00039 -0.00007 0.00023 -0.00080 0.00023 0.00015 0.00060 0.00045 -0.00006 0.00022 -0.00008 -0.00058 -0.00046 -0.00068 0.00159 0.00154 0.00172 0.00099 0.00095 0.00113 0.00138 0.00133 0.00151 -0.00129 -0.00102 -0.00084 -0.00085 -0.00059 -0.00041 -0.00125 -0.00098 -0.00080 -0.00082 0.00027 -0.00073 0.00036 -0.00077 0.00033 0.00055 0.00066 0.00036 0.00049 0.00060 0.00029 0.00038 0.00049 0.00019 0.00067 0.00055 0.00054 0.00056 0.00044 0.00043 0.00028 0.00016 0.00014 -0.00022 -0.00023 -0.00023 -0.00018 0.00036 -0.00014 -0.00018 -0.00010 0.00017 0.00030 0.00031 -0.00023 -0.00007 0.00004 0.00014 0.00001 -0.00007 0.00010 0.00000 0.00010 -0.00020 0.00030 0.00024 -0.00019 -0.00013 -0.00014 0.00001 0.00035 0.00001 -0.00003 -0.00021 0.00008 -0.00006 -0.00011 -0.00012 -0.00001 0.00020 0.00016 0.00005 -0.00012 -0.00079 0.00041 0.00033 -0.00009 0.00005 0.00002 0.00018 -0.00011 -0.00024 -0.00010 0.00025 0.00003 0.00010 0.00055 -0.00038 -0.00036 -0.00028 0.00037 0.00201 0.00119 0.00153 -0.00126 -0.00214 -0.00280 -0.00289 -0.00291 -0.00038 -0.00050 -0.00036 -0.00108 -0.00107 -0.00057 -0.00022 -0.00014 -0.00030 -0.00015 -0.00007 -0.00023 0.00010 0.00019 0.00002 -0.00095 -0.00066 -0.00081 -0.00111 -0.00083 -0.00097 -0.00125 -0.00097 -0.00112 0.00137 0.00043 0.00139 0.00045 0.00142 0.00049 -0.00048 -0.00056 -0.00075 -0.00050 -0.00058 -0.00077 -0.00050 -0.00058 -0.00077 0.00220 0.00168 0.00162 0.00194 0.00143 0.00137 0.00214 0.00162 0.00157 -0.00022 -0.00026 -0.00013 -0.00010 0.00031 -0.00006 -0.00020 -0.00010 0.00029 0.00015 0.00031 -0.00010 -0.00027 0.00016 0.00024 0.00000 -0.00011 0.00012 -0.00002 0.00014 -0.00016 0.00027 0.00029 -0.00013 -0.00026 0.00001 0.00039 0.00024 0.00006 -0.00029 -0.00045 0.00008 -0.00011 0.00002 0.00015 -0.00005 -0.00008 0.00034 -0.00007 0.00020 -0.00121 0.00035 0.00049 0.00000 0.00011 -0.00011 0.00019 -0.00031 -0.00036 0.00008 0.00046 -0.00004 0.00010 0.00060 -0.00058 -0.00029 -0.00010 0.00026 0.00240 0.00112 0.00176 -0.00205 -0.00191 -0.00265 -0.00229 -0.00246 -0.00044 -0.00028 -0.00044 -0.00165 -0.00153 -0.00125 0.00136 0.00140 0.00142 0.00084 0.00088 0.00089 0.00148 0.00152 0.00153 -0.00223 -0.00168 -0.00165 -0.00196 -0.00141 -0.00138 -0.00250 -0.00195 -0.00192 0.00055 0.00071 0.00066 0.00081 0.00066 0.00081 0.00007 0.00010 -0.00039 -0.00001 0.00002 -0.00048 -0.00012 -0.00009 -0.00058 0.00287 0.00224 0.00216 0.00250 0.00187 0.00179 0.00242 0.00179 0.00171 2.86459 2.66725 2.76289 1.87538 2.80659 1.87555 2.76503 1.87470 2.34500 2.93898 2.92949 2.07836 2.93894 2.88257 2.89917 2.08433 2.08419 2.08408 2.08868 2.09317 2.08526 1.91807 1.92108 1.89713 1.88704 1.98560 1.95722 1.82793 1.81282 1.91926 1.96491 1.81996 1.85969 1.95088 1.81082 2.03482 1.97148 1.83057 1.88194 1.83837 2.02829 1.95201 1.91928 2.14033 1.90933 2.23328 1.91576 1.94770 1.92039 1.88259 1.91356 1.88308 1.93362 1.95738 1.83803 1.91899 1.90978 1.90390 -0.33791 1.83399 -2.40030 -3.07916 0.04054 -1.18434 0.86657 3.00263 -3.10150 -1.19278 0.96869 -1.01604 1.13541 -3.07920 -2.66601 1.67283 -0.50634 1.48440 -0.45995 -2.63911 -0.62215 -2.56650 1.53752 -1.66172 2.54552 0.32196 0.48976 -1.58619 2.47344 2.56527 0.48933 -1.73423 -1.64453 1.47368 0.27061 -2.89436 2.49000 -0.67497 0.93269 3.01881 -1.17460 -1.15811 0.92801 3.01779 3.02987 -1.16720 0.92258 1.06238 -1.11106 3.08138 3.11012 0.93668 -1.15406 -0.93342 -3.10686 1.08558 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000218 0.000045 0.006250 0.001455 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.905454e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 10 10 10 11 11 8 9 6 19 7 20 11 21 9 7 8 12 9 10 11 13 14 15 16 17 18 1.516 1.4116 1.4621 0.9925 1.485 0.9925 1.4633 0.9921 1.2408 1.5552 1.5501 1.0999 1.5554 1.5253 1.534 1.103 1.103 1.1028 1.1053 1.1076 1.1036 -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 = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 8 6 7 11 2 2 2 7 7 8 3 3 3 6 6 9 1 1 1 6 6 11 1 1 5 7 7 7 14 14 15 4 4 4 8 8 17 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 9 19 20 21 7 8 12 8 12 12 6 9 10 9 10 10 6 11 13 11 13 13 5 7 7 14 15 16 15 16 16 8 17 18 17 18 18 109.882 110.0531 108.705 108.1343 113.7659 112.1182 104.7187 103.863 109.9819 112.6069 104.2716 106.5588 111.7761 103.7436 116.5893 112.9622 104.8642 107.8315 105.3195 116.2818 111.8216 109.9382 122.6319 109.3903 127.9638 109.7542 111.6131 110.0509 107.8597 109.6125 107.8945 110.7821 112.1152 105.3448 109.967 109.4281 109.0706 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 9 9 9 8 8 19 19 19 20 20 20 21 21 21 2 2 2 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 3 3 6 6 10 10 3 3 3 6 6 6 9 9 9 1 1 1 6 6 6 13 13 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 9 9 6 6 6 7 7 7 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 6 11 13 5 7 7 8 12 6 9 10 8 17 18 3 9 10 3 9 10 3 9 10 1 11 13 1 11 13 1 11 13 1 5 1 5 1 5 14 15 16 14 15 16 14 15 16 4 17 18 4 17 18 4 17 -19.4986 105.0155 -137.6278 -176.3055 2.4323 -67.706 49.7821 172.1794 -177.6778 -68.3252 55.5273 -58.1203 65.1417 -176.3536 -152.8295 95.7657 -29.0921 85.0014 -26.4034 -151.2612 -35.7316 -147.1364 88.0058 -95.0817 145.944 18.5414 28.1733 -90.801 141.7965 147.1226 28.1483 -99.2542 -94.2566 84.3951 15.4671 -165.8812 142.6287 -38.7195 53.4354 172.9592 -67.2768 -66.354 53.1699 172.9338 173.6056 -66.8705 52.8934 60.7055 -63.7874 176.4265 178.0537 53.5608 -66.2254 -53.6197 -178.1126 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.06119999999999 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0.000000 2.984599 0.992460 4.141339 5.003046 4.030602 2.029269 2.790874 2.625954 3.099316 3.108202 4.115579 2.880988 2.502777 3.620636 2.558331 4.021974 4.608424 4.438135 0.000000 3.663314 4.471241 0.992529 5.089881 3.042766 3.281529 2.033655 3.849787 2.668022 2.644942 3.995971 3.415752 4.926029 2.908064 3.687479 2.553394 3.179661 4.627137 4.823153 0.000000 2.480460 5.100749 4.440060 0.992104 4.309359 4.078434 4.404556 2.623600 3.631083 5.878639 2.007287 4.548712 2.908276 6.533855 6.214469 6.268894 2.433186 2.878317 5.035963 4.947281 0.000000 1.5043582 0.8872283 0.7586451 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= 128 128 128 128 128 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 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= 3591 LenP2D= 12880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 3.12D-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= 128 128 128 128 129 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -609.727192198708 -609.812401146062 -0.085208947354 -609.907013678014 -0.094612531951 -609.179849059750 0.727164618264 -609.918503453039 -0.738654393289 -609.997829767861 -0.079326314823 -610.000435187408 -0.002605419547 -610.000736380495 -0.000301193086 -610.000751129169 -0.000014748674 -610.000658656687 0.000092472482 -610.000658412424 0.000000244263 -610.000658843269 -0.000000430844 -610.000658855690 -0.000000012421 -610.000658889817 -0.000000034127 -610.000658890176 -0.000000000359 -610.000658890232 -0.000000000057 -610.000658890232 0.000000000000 -610.000658890 17 6.079924754310e+02 -2.807457971814e+03 9.015336506371e+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= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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. -9.95296697e-01 3.91980186e-01 4.67972203e-02 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 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.009991345 -0.006873269 -0.008412604 -0.009536467 0.028663079 -0.014852150 -0.000230649 -0.003448503 0.031467929 0.024174183 -0.008526557 -0.011394376 -0.039306990 -0.064141515 -0.000628482 0.002372953 -0.004172733 0.006850630 0.009263245 -0.001387237 -0.010002480 0.007071713 0.007924334 0.009808952 0.021162276 0.051262449 0.000077311 -0.010539554 0.008490533 -0.001999597 0.000024300 0.011884318 0.001755782 -0.001077828 -0.012003765 -0.006575997 0.001322656 0.004424624 0.009549215 0.001732302 0.001199133 0.000958632 0.000044941 -0.000594263 -0.004862891 0.000437454 -0.005639590 0.000818565 -0.007461661 0.002616115 0.003074290 -0.006977543 -0.001574496 0.000106130 -0.000832352 -0.001300470 -0.005157247 -0.001256206 -0.003883474 0.000899380 -0.000378117 -0.002918713 -0.001480993 0.064141515 0.014484285 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -610.015782427480 -610.016079834789 -0.000297407309 -610.016073591578 0.000006243210 -610.016082987897 -0.000009396319 -610.016083741917 -0.000000754020 -610.016112394640 -0.000028652723 -610.016112516556 -0.000000121916 -610.016112497035 0.000000019521 -610.016112545070 -0.000000048035 -610.016112554059 -0.000000008990 -610.016112554637 -0.000000000578 -610.016112554648 -0.000000000011 -610.016112554668 -0.000000000020 -610.016112555 13 6.073702095544e+02 -2.800078359250e+03 8.982030268250e+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= 402653184 MDV= 366325463 LenX= 366325463 LenY= 366308122 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. (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 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 -18.829010 -18.800272 -18.793914 -18.786646 -18.767118 -10.047125 -10.002411 -9.989286 -9.985350 -9.959820 -9.913109 -1.030988 -0.972236 -0.965278 -0.957207 -0.934342 -0.748947 -0.717315 -0.652022 -0.611413 -0.579614 -0.536696 -0.500257 -0.482004 -0.476579 -0.443699 -0.422663 -0.416815 -0.407937 -0.398823 -0.385944 -0.374524 -0.365325 -0.352637 -0.337974 -0.324627 -0.310416 -0.291906 -0.282234 -0.274325 -0.257466 -0.237351 -0.227029 -0.082653 0.005236 0.014448 0.027173 0.051032 0.069199 0.080600 0.101408 0.109171 0.116054 0.128091 0.134755 0.141055 0.147302 0.150966 0.170565 0.189290 0.190998 0.205732 0.211671 0.224901 0.240493 0.266545 0.274278 0.285934 0.300400 0.332675 0.346703 0.349745 0.360117 0.365551 0.382002 0.404211 0.421710 0.426680 0.456976 0.480948 0.489346 0.494433 0.580522 0.584067 0.615918 0.641196 0.666517 0.681483 0.711231 0.731356 0.778348 0.791099 0.801235 0.816146 0.844226 0.856857 0.871436 0.891886 0.897361 0.908225 0.933582 0.951776 0.981173 1.036081 1.046236 1.078739 1.086580 1.093370 1.112021 1.159131 1.168245 1.225211 1.280118 1.328100 1.602700 1.647243 1.693016 1.698418 1.760969 22.351265 22.443199 22.509103 22.586088 22.608218 22.618759 41.455311 41.481406 41.497384 41.505110 41.529164 29.115926 29.117945 29.117872 29.116866 29.118852 15.955850 15.958992 15.958135 15.957371 15.958706 15.955434 2.418522 2.553213 2.587247 2.669071 2.587941 1.847052 1.697818 1.549380 1.759873 1.588132 1.812950 1.718502 1.450218 1.549251 1.538104 1.460587 1.601263 1.825648 1.899439 1.600712 1.560487 1.448285 1.477423 1.905967 2.149884 2.214129 2.228606 2.298669 2.346261 2.318636 2.390232 2.299654 2.376077 1.922245 1.910938 1.596425 1.719403 1.642386 1.898621 2.175240 1.563336 1.559837 1.616258 1.412120 1.285162 1.645898 1.845453 1.484910 1.652893 1.915622 1.637818 1.699044 1.724919 1.928745 1.436229 1.394977 2.294735 1.612649 2.153233 2.027698 2.373343 1.883205 2.062653 1.951441 1.932205 2.228009 2.153340 1.874169 2.640517 1.939938 2.216690 2.222330 2.429637 2.439249 2.565949 2.571252 2.486950 2.564283 2.684590 2.730952 2.753252 2.709658 2.726522 2.948494 2.826993 2.935705 3.053163 2.979056 2.941662 2.814633 2.951313 2.605730 2.931889 2.878642 2.709590 2.631241 2.722441 2.803330 3.016936 2.657175 2.770994 3.072310 3.188229 4.674185 4.949184 5.066799 5.228360 5.229263 57.412778 57.411829 57.406608 57.395333 57.383455 57.377573 105.854063 105.849268 105.846252 105.845151 105.840537 6.073702095544D+02 PT985.300S Sun Jan 7 12:03:11 2018 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 O C C C C C C H H H H H H H H H H -0.215865 -0.403024 -0.438681 -0.419932 -0.164642 -0.161483 0.099777 -0.141947 0.163705 -0.753876 -0.346261 0.286434 0.271715 0.266161 0.217226 0.240292 0.222236 0.227440 0.338311 0.357360 0.355055 0.00000 -10.04713 -10.00241 -9.98929 -9.98535 -9.95982 -9.91311 -1.03099 -0.97224 -0.96528 -0.95721 -0.93434 -0.74895 -0.71732 -0.65202 -0.61141 -0.57961 -0.53670 -0.50026 -0.48200 -0.47658 -0.44370 -0.42266 -0.41682 -0.40794 -0.39882 -0.38594 -0.37452 -0.36532 -0.35264 -0.33797 -0.32463 -0.31042 -0.29191 -0.28223 -0.27432 -0.25747 -0.23735 -0.22703 -0.08265 0.00524 0.01445 0.02717 0.05103 0.06920 0.08060 0.10141 0.10917 0.11605 0.12809 0.13475 0.14106 0.14730 0.15097 0.17056 0.18929 0.19100 0.20573 0.21167 0.22490 0.24049 0.26655 0.27428 0.28593 0.30040 0.33268 0.34670 0.34974 0.36012 0.36555 0.38200 0.40421 0.42171 0.42668 0.45698 0.48095 0.48935 0.49443 0.58052 0.58407 0.61592 0.64120 0.66652 0.68148 0.71123 0.73136 0.77835 0.79110 0.80124 0.81615 0.84423 0.85686 0.87144 0.89189 0.89736 0.90822 0.93358 0.95178 0.98117 1.03608 1.04624 1.07874 1.08658 1.09337 1.11202 1.15913 1.16825 1.22521 1.28012 1.32810 1.60270 1.64724 1.69302 1.69842 1.76097 22.35127 22.44320 22.50910 22.58609 22.60822 22.61876 41.45531 41.48141 41.49738 41.50511 41.52916 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 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0.34439 0.27710 -1.13656 0.52107 -1.12913 -0.54175 0.49989 -0.19561 -0.41120 -0.67891 0.36643 -0.13769 -0.01246 0.10100 -0.16747 0.18217 0.08094 -0.22608 -0.29838 0.13079 0.15289 -0.06801 -0.07249 0.14060 -0.01335 0.02337 -0.00816 -0.01615 0.03074 0.00719 0.03085 -0.02181 0.00894 0.00169 -0.01102 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 O 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 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 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 O 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 1.13247 0.85920 0.95804 0.89645 1.07897 1.09704 1.21686 0.26816 0.30246 0.42369 1.13236 0.85942 0.94774 0.91813 1.31801 1.13611 0.98065 0.51461 0.40507 0.21124 1.13238 0.85940 0.94634 0.93000 1.24404 1.17452 1.00867 0.45405 0.39600 0.30877 1.13236 0.85948 0.94826 0.90431 1.09671 1.07005 1.26844 0.40113 0.28150 0.46855 1.13255 0.85911 0.98146 0.84892 1.20256 1.08377 1.08369 0.38657 0.24663 0.37286 1.17442 0.81402 0.74132 0.56829 0.85169 0.86387 0.84280 0.02933 0.13533 0.13224 1.17448 0.81391 0.74587 0.50302 0.92079 0.87469 0.71484 0.08506 0.07792 -0.01648 1.17451 0.81391 0.75372 0.57973 0.90125 0.71203 0.92128 0.03723 0.06583 0.19096 1.17467 0.81391 0.80544 0.24932 0.78391 0.88381 0.76414 0.08456 0.08469 0.17395 1.17420 0.81432 0.72461 0.69592 0.84990 0.93977 0.94050 0.12111 0.19769 0.25459 1.17439 0.81424 0.74470 0.60626 0.79565 0.90900 0.89247 0.08946 0.20546 0.10833 0.51181 0.20542 0.51087 0.20867 0.50585 0.24830 0.50635 0.26290 0.50574 0.25991 0.50902 0.24697 0.51310 0.26168 0.48708 0.16643 0.48171 0.15657 0.48321 0.15982 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 O C C C C C C H H H H H H H H H H -0.233354 -0.423345 -0.454165 -0.430793 -0.198121 -0.153306 0.105895 -0.150462 0.181623 -0.712594 -0.339964 0.282769 0.280463 0.245846 0.230750 0.234352 0.244003 0.225218 0.346495 0.361715 0.356975 0.00000 -8.25455627e-01 4.78951347e-01 3.00824772e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0981 1.2174 0.7646 2.5434 -71.1699 -73.5339 -61.8068 -0.3064 -2.8924 -4.7385 -2.3331 -4.6970 7.0301 -0.3064 -2.8924 -4.7385 -52.9659 -7.9248 -12.0254 23.1499 -0.2634 0.1046 -5.6192 1.5540 16.3446 9.7542 -1369.1849 -641.0983 -311.8437 4.2868 -40.1803 -6.1206 7.0504 -5.2124 -34.1192 -271.6848 -236.2250 -137.0593 2.1700 -19.2774 11.1138 0 -610.0161126 5.913E-9 9.438E-5 -1.7345735,-3.4921138,5.2266872,-0.2278169,-2.1504182,-3.5229626 C01 [X(C6H10O5)] -0.8254556 0.4789513 0.3008248 @ -0.000127911 0.000036781 0.000153195 -0.000042528 -0.000172426 0.000028428 -0.000007347 -0.000071868 0.000175562 -0.000042174 0.000074094 -0.000006384 -0.000118065 -0.000170717 -0.000072858 -0.000019447 0.000252610 0.000041668 -0.000079449 -0.000076467 -0.000199201 0.000066750 -0.000067742 -0.000264064 0.000242186 0.000217920 0.000008094 -0.000039142 0.000053564 0.000121806 0.000098365 -0.000071191 0.000137036 0.000036150 -0.000062934 -0.000009226 -0.000022169 -0.000016180 -0.000017932 0.000012043 -0.000008739 -0.000030181 0.000001686 0.000015914 -0.000039757 0.000030168 -0.000014166 -0.000021792 -0.000072479 -0.000021509 -0.000003837 0.000015083 -0.000056155 -0.000050312 0.000039521 0.000093451 0.000048072 0.000027522 0.000014270 -0.000027128 0.000001238 0.000051493 0.000028814 152.06119999999999 AuxInfo=1/0/N:10,11,8,6,9,7,4,2,5,3,1/CRV:5.3,9.1/rA:21OOOOO1CCCC3CCHHHHHHHHHH/rB:;;;;s2;s3s6;s1s6;s1s5s7;s7;s4s8;s6;s8;s10;s10;s10;s11;s11;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000227756 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H10O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.06119999999999 0 1 AuxInfo=1/0/N:10,11,8,6,9,7,4,2,5,3,1/CRV:5.3,9.1/rA:21OOOOO1CCCC3CCHHHHHHHHHH/rB:;;;;s2;s3s6;s1s6;s1s5s7;s7;s4s8;s6;s8;s10;s10;s10;s11;s11;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17768.inp" -scrdir="/scratch/" chk=000227756-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 000227756 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 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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| 0.000287 0.000106 0.012132 0.003443 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.683590e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 684.4890046362 130 304 130 43 43 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 0 152.06119999999999 AuxInfo=1/0/N:10,11,8,6,9,7,4,2,5,3,1/CRV:5.3,9.1/rA:21OOOOO1CCCC3CCHHHHHHHHHH/rB:;;;;s2;s3s6;s1s6;s1s5s7;s7;s4s8;s6;s8;s10;s10;s10;s11;s11;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.245119 0.000000 3.173239 3.686601 0.000000 2.891358 4.914083 4.439831 0.000000 2.328300 4.352728 3.198264 4.910859 0.000000 2.430335 1.462127 2.400508 3.887062 3.651166 0.000000 2.422720 2.527658 1.485017 4.492877 2.516541 1.555160 0.000000 1.515992 2.499431 3.035584 2.467285 3.582983 1.550057 2.444659 0.000000 1.411588 3.286213 2.437412 4.042875 1.240764 2.446833 1.555362 2.397153 0.000000 3.684731 2.907536 2.492478 5.999908 3.045515 2.620788 1.525304 3.812234 2.568416 0.000000 2.464919 3.813300 3.203596 1.463296 4.384489 2.619494 3.316579 1.534048 3.313524 4.813994 0.000000 3.354816 2.040764 2.449727 4.155392 4.539145 1.099874 2.190266 2.218811 3.356640 3.108432 2.737466 0.000000 2.097223 2.560514 4.104384 2.676908 4.305394 2.211398 3.346534 1.102982 3.195740 4.540618 2.173444 2.844612 0.000000 4.519547 3.154088 2.696540 6.516449 4.081290 2.929715 2.163398 4.340838 3.515343 1.102960 5.196087 3.036543 5.067530 0.000000 3.843560 2.602136 3.452780 6.356344 3.329983 2.860055 2.186738 4.008529 2.896802 1.102784 5.255090 3.513806 4.502584 1.782896 0.000000 4.100337 3.953563 2.810962 6.523585 2.782948 3.555245 2.168932 4.539505 2.764088 1.105294 5.437807 4.065271 5.336067 1.804603 1.785178 0.000000 2.736228 4.236621 2.501188 2.142028 4.120165 2.837136 3.065306 2.177257 3.167192 4.554255 1.107584 2.838835 3.090812 4.886936 5.202540 5.030348 0.000000 3.429092 3.962132 3.741534 2.052734 5.371183 2.922916 3.926780 2.167334 4.231722 5.329943 1.103553 2.675891 2.516780 5.521520 5.752162 6.076629 1.800914 0.000000 2.984599 0.992459 4.141339 5.003046 4.030602 2.029269 2.790875 2.625954 3.099316 3.108203 4.115579 2.880988 2.502777 3.620636 2.558330 4.021974 4.608423 4.438135 0.000000 3.663314 4.471240 0.992529 5.089881 3.042767 3.281529 2.033655 3.849787 2.668022 2.644942 3.995971 3.415752 4.926029 2.908065 3.687479 2.553394 3.179660 4.627136 4.823152 0.000000 2.480460 5.100749 4.440060 0.992104 4.309359 4.078435 4.404555 2.623600 3.631083 5.878639 2.007287 4.548713 2.908277 6.533855 6.214468 6.268894 2.433186 2.878317 5.035963 4.947281 0.000000 C6H10O5 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 0 152.06119999999999 AuxInfo=1/0/N:10,11,8,6,9,7,4,2,5,3,1/CRV:5.3,9.1/rA:21OOOOO1CCCC3CCHHHHHHHHHH/rB:;;;;s2;s3s6;s1s6;s1s5s7;s7;s4s8;s6;s8;s10;s10;s10;s11;s11;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 1.5043581 0.8872282 0.7586451 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= 3591 LenP2D= 12880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 3.12D-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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -609.747976803178 -609.823861416720 -0.075884613543 -609.886351881373 -0.062490464653 -609.325236547325 0.561115334048 -609.966727060942 -0.641490513617 -610.006295028323 -0.039567967381 -610.015403869240 -0.009108840917 -610.016052417898 -0.000648548658 -610.016061003893 -0.000008585995 -610.016065251074 -0.000004247181 -610.016142227172 -0.000076976098 -610.016142326306 -0.000000099134 -610.016142293642 0.000000032664 -610.016142342951 -0.000000049309 -610.016142347545 -0.000000004593 -610.016142347794 -0.000000000249 -610.016142347801 -0.000000000007 -610.016142347819 -0.000000000017 -610.016142348 18 6.073700570710e+02 -2.800078149802e+03 8.982029457472e+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= 402653184 MDV= 366325247 LenX= 366325247 LenY= 366307906 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= 402652840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387146. 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= 5.67D-15 1.52D-09 XBig12= 9.11D+01 3.73D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.67D-15 1.52D-09 XBig12= 4.75D+01 1.97D+00. 63 vectors produced by pass 2 Test12= 5.67D-15 1.52D-09 XBig12= 1.08D-01 4.39D-02. 63 vectors produced by pass 3 Test12= 5.67D-15 1.52D-09 XBig12= 6.79D-05 1.03D-03. 39 vectors produced by pass 4 Test12= 5.67D-15 1.52D-09 XBig12= 6.88D-09 8.85D-06. 3 vectors produced by pass 5 Test12= 5.67D-15 1.52D-09 XBig12= 1.15D-12 8.97D-08. 1 vectors produced by pass 6 Test12= 5.67D-15 1.52D-09 XBig12= 4.17D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 295 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.424 6.254 77.790 0.587 2.114 69.079 136.252 21.621 140.044 1.500 8.119 119.470 (Enter /mnt/data/applications/G09/g09/l716.exe) PT627S Sun Jan 7 12:05:55 2018 -18.82902 -18.80028 -18.79392 -18.78665 -18.76711 -10.04713 -10.00241 -9.98929 -9.98536 -9.95982 -9.91311 -1.03099 -0.97224 -0.96528 -0.95721 -0.93434 -0.74895 -0.71732 -0.65202 -0.61141 -0.57962 -0.53670 -0.50026 -0.48201 -0.47658 -0.44370 -0.42266 -0.41681 -0.40794 -0.39882 -0.38594 -0.37453 -0.36532 -0.35264 -0.33798 -0.32463 -0.31042 -0.29190 -0.28223 -0.27433 -0.25747 -0.23735 -0.22703 -0.08265 0.00523 0.01444 0.02717 0.05103 0.06920 0.08060 0.10140 0.10917 0.11605 0.12809 0.13475 0.14105 0.14730 0.15096 0.17056 0.18929 0.19099 0.20573 0.21168 0.22489 0.24049 0.26655 0.27429 0.28593 0.30039 0.33267 0.34670 0.34975 0.36012 0.36555 0.38199 0.40417 0.42171 0.42669 0.45697 0.48095 0.48935 0.49443 0.58052 0.58405 0.61591 0.64120 0.66652 0.68149 0.71122 0.73135 0.77835 0.79109 0.80124 0.81614 0.84422 0.85685 0.87143 0.89187 0.89736 0.90822 0.93358 0.95177 0.98117 1.03608 1.04623 1.07874 1.08658 1.09338 1.11203 1.15912 1.16824 1.22521 1.28011 1.32808 1.60270 1.64724 1.69301 1.69843 1.76096 22.35126 22.44320 22.50910 22.58609 22.60822 22.61876 41.45531 41.48140 41.49738 41.50511 41.52916 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 O C C C C C C H H H H H H H H H H -0.233338 -0.423345 -0.454138 -0.430810 -0.198131 -0.153221 0.105642 -0.150502 0.181695 -0.712577 -0.339930 0.282783 0.280466 0.245857 0.230764 0.234360 0.244017 0.225226 0.346491 0.361722 0.356969 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 O C C C C C C -0.233338 -0.076853 -0.092417 -0.073840 -0.198131 0.129561 0.105642 0.129965 0.181695 -0.001597 0.129313 0.00000 -8.42910026e-01 4.23375816e-01 3.33922380e-01 8.84235172e+01 6.25391948e+00 7.77898066e+01 5.86545640e-01 2.11411534e+00 6.90787665e+01 -13.3834 -0.0001 0.0006 0.0009 8.6230 19.7707 64.4376 83.0559 122.1936 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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