Gaussian 09 GINC-KIMIK2160 CBGUSER 000121983 EM64L-G09RevD.01 27-Aug-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 229.963522 0 1 AuxInfo=1/0/N:13,12,5,6,7,10,8,9,11,3,4,1,2/E:(4,5,7,8)(6,9)(10,11)(12,13)/CRV:6.1,9.1,12.4,13.4/rA:21P4P4OOOOOOOO1O1CCHHHHHHHH/rB:;s1;s2;;s1;s1;s2;s2;s1;s2;s3s4s5;s12;s13;s13;s13;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23085.inp" -scrdir="/scratch/" chk=000121983.chk nprocshared=12 mem=21GB #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 000121983 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 31 31 16 16 16 16 16 16 16 16 16 12 12 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 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 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 1 1 1 1 2 2 2 2 3 4 5 5 6 7 8 9 12 13 13 13 3 6 7 10 4 8 9 11 12 12 12 17 18 19 20 21 13 14 15 16 1.6192 1.6175 1.6169 1.5006 1.617 1.6172 1.6173 1.5005 1.4315 1.4299 1.4275 0.9713 0.981 0.9809 0.981 0.9809 1.5287 1.0969 1.0934 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 6 6 7 4 4 4 8 8 9 1 2 12 1 1 2 2 3 3 3 4 4 5 12 12 12 14 14 15 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 7 8 9 12 12 12 12 12 12 13 13 13 13 13 13 6 7 10 7 10 10 8 9 11 9 11 11 12 12 17 18 19 20 21 4 5 13 5 13 13 14 15 16 15 16 16 102.714 103.9486 115.3898 103.0785 114.7529 115.2865 102.7699 103.695 115.3778 103.0965 114.8544 115.3522 119.9244 121.3262 109.3776 118.9168 118.9338 118.9221 118.9208 110.6288 110.652 105.7986 113.158 106.8994 109.3628 110.1812 112.5531 111.4826 106.0064 107.2994 109.0432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 10 3 7 10 3 6 10 8 9 11 4 9 11 4 8 11 1 1 1 2 2 2 17 17 17 3 3 3 4 4 4 5 5 5 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 12 12 12 12 12 12 12 12 12 3 3 3 6 6 6 7 7 7 4 4 4 8 8 8 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 18 18 18 19 19 19 12 12 12 20 20 20 21 21 21 4 5 13 3 5 13 3 4 13 14 15 16 14 15 16 14 15 16 -174.3976 -67.2365 59.9968 -173.661 78.5144 -47.6424 175.9485 -77.163 48.6509 -174.2333 -67.1137 59.9981 -174.1881 78.236 -48.081 175.8622 -77.2636 48.7343 -64.5691 61.6557 -179.9933 -174.74 60.447 -60.0059 116.6491 -118.5505 0.4908 -47.9326 -166.0158 71.0879 -165.878 76.0388 -46.8575 71.2731 -46.8101 -169.7064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 126 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= 5253 NPrTT= 25946 LenC2= 4700 LenP2D= 14982. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.73D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00159 0.00313 0.00414 0.00476 0.01087 0.01482 0.02618 0.03549 0.04921 0.05766 0.05848 0.07047 0.07753 0.11524 0.12213 0.12956 0.13483 0.13811 0.14566 0.15335 0.15566 0.16037 0.16157 0.16480 0.16762 0.17028 0.17487 0.18597 0.18964 0.19233 0.20373 0.22197 0.23732 0.25753 0.28020 0.31893 0.34106 0.34234 0.34673 0.35684 0.37892 0.39124 0.44760 0.46477 0.47939 0.48323 0.50227 0.51177 0.51247 0.51601 0.52164 0.55951 0.70211 0.76260 0.81427 19.57902 RFO step: Lambda=-7.21460518D-06. 1 2 3 0.00265340 0.00000396 0.00000000 0.00000247 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 3.27390 3.23621 3.27714 2.98643 3.35545 3.21167 3.20212 2.99815 2.77013 2.72501 2.77408 1.89090 1.87534 1.87033 1.87441 1.90792 2.87910 2.08141 2.08397 2.08079 1.73335 1.66368 2.15521 1.75866 2.02516 2.05183 1.73578 1.80343 2.00075 1.76690 2.03337 2.07538 2.15535 2.09186 1.94629 1.98826 2.03162 1.98117 1.90102 1.86856 1.93158 1.84791 1.85849 1.98345 1.97212 1.92362 1.90398 1.91258 1.91544 1.90739 1.90065 -2.93717 -1.15955 1.07844 -1.78836 2.79683 0.56108 -3.09003 -1.33504 0.88322 -2.93225 -1.11656 1.16871 -1.85573 2.58185 0.30368 0.54941 2.34114 -1.69039 -1.35177 0.66685 2.80974 2.93560 0.86883 -1.31366 0.46487 2.48977 -1.60402 -1.08490 3.09413 1.01477 -3.13087 1.04816 -1.03120 1.03203 -1.07213 3.13170 -0.00063 -0.00011 0.00021 -0.00039 -0.00007 0.00097 -0.00008 -0.00074 -0.00109 0.00094 -0.00034 0.00070 -0.00020 -0.00011 -0.00016 0.00035 -0.00041 0.00010 0.00034 -0.00016 0.00004 -0.00021 -0.00021 0.00022 0.00031 -0.00013 0.00058 -0.00183 -0.00002 0.00086 -0.00078 0.00108 -0.00114 -0.00197 -0.00095 0.00098 0.00065 0.00095 0.00119 -0.00079 -0.00023 0.00090 -0.00002 0.00048 -0.00039 -0.00011 0.00022 -0.00045 0.00007 0.00023 0.00004 0.00036 0.00055 0.00004 -0.00013 0.00004 -0.00016 -0.00001 0.00002 0.00051 0.00001 0.00066 0.00058 -0.00049 0.00107 -0.00052 -0.00017 0.00023 0.00069 0.00075 0.00017 0.00013 -0.00032 0.00035 0.00054 0.00029 -0.00078 -0.00044 0.00003 -0.00013 -0.00004 0.00016 0.00000 0.00009 0.00012 -0.00004 0.00005 0.00160 -0.00057 -0.00009 -0.00007 -0.00128 0.00041 0.00035 0.00006 -0.00145 0.00058 0.00054 -0.00045 -0.00009 0.00011 0.00007 -0.00006 -0.00005 0.00002 -0.00004 0.00002 -0.00117 0.00010 0.00021 0.00060 0.00057 -0.00037 0.00047 0.00003 -0.00013 -0.00024 -0.00052 0.00043 -0.00103 0.00018 -0.00016 0.00061 -0.00088 -0.00048 0.00046 -0.00002 0.00022 0.00063 -0.00070 0.00013 -0.00023 -0.00009 0.00018 0.00003 0.00010 -0.00008 -0.00014 -0.00348 -0.00300 -0.00328 0.00082 0.00085 0.00051 -0.00255 -0.00366 -0.00267 -0.00012 -0.00023 0.00026 0.00025 0.00015 0.00015 -0.00004 0.00039 -0.00021 0.00261 0.00188 0.00213 0.00081 0.00092 0.00165 0.00160 0.00129 0.00080 0.00035 0.00017 0.00022 -0.00009 -0.00028 -0.00023 0.00091 0.00073 0.00078 0.00003 -0.00001 -0.00004 -0.00009 -0.00034 0.00006 -0.00007 -0.00009 -0.00035 0.00034 -0.00003 0.00005 0.00000 -0.00002 -0.00002 -0.00011 -0.00001 0.00001 0.00001 0.00000 0.00022 -0.00024 -0.00021 -0.00010 -0.00006 0.00035 0.00010 -0.00003 0.00016 -0.00020 0.00016 -0.00019 -0.00012 0.00004 -0.00018 0.00007 0.00026 0.00006 -0.00034 -0.00011 0.00008 0.00027 -0.00006 -0.00011 -0.00007 -0.00013 0.00007 0.00002 -0.00001 0.00000 0.00005 0.00018 0.00006 0.00020 -0.00177 -0.00155 -0.00189 -0.00021 -0.00005 0.00002 -0.00043 -0.00062 -0.00078 0.00141 0.00146 0.00176 0.00116 0.00121 0.00112 0.00058 0.00049 0.00062 -0.00029 -0.00030 -0.00009 0.00029 0.00017 -0.00006 -0.00062 -0.00058 -0.00069 -0.00060 -0.00055 -0.00067 -0.00039 -0.00034 -0.00046 0.00163 -0.00058 -0.00013 -0.00016 -0.00163 0.00047 0.00028 -0.00002 -0.00179 0.00092 0.00051 -0.00040 -0.00009 0.00009 0.00005 -0.00017 -0.00006 0.00003 -0.00003 0.00002 -0.00095 -0.00014 0.00001 0.00050 0.00051 -0.00002 0.00057 0.00000 0.00003 -0.00044 -0.00036 0.00024 -0.00115 0.00022 -0.00033 0.00068 -0.00063 -0.00042 0.00012 -0.00013 0.00030 0.00090 -0.00076 0.00002 -0.00030 -0.00022 0.00025 0.00005 0.00009 -0.00009 -0.00009 -0.00330 -0.00293 -0.00308 -0.00095 -0.00070 -0.00138 -0.00276 -0.00370 -0.00265 -0.00055 -0.00084 -0.00051 0.00166 0.00161 0.00191 0.00112 0.00160 0.00090 0.00318 0.00237 0.00274 0.00053 0.00063 0.00155 0.00188 0.00146 0.00073 -0.00027 -0.00041 -0.00048 -0.00069 -0.00083 -0.00090 0.00053 0.00039 0.00032 3.27553 3.23563 3.27702 2.98627 3.35383 3.21214 3.20240 2.99813 2.76834 2.72593 2.77459 1.89051 1.87525 1.87043 1.87446 1.90774 2.87904 2.08144 2.08394 2.08080 1.73240 1.66354 2.15521 1.75917 2.02568 2.05181 1.73635 1.80343 2.00078 1.76646 2.03302 2.07562 2.15420 2.09208 1.94595 1.98894 2.03100 1.98075 1.90114 1.86843 1.93188 1.84881 1.85773 1.98348 1.97182 1.92340 1.90424 1.91264 1.91553 1.90731 1.90056 -2.94047 -1.16248 1.07536 -1.78931 2.79613 0.55970 -3.09280 -1.33874 0.88057 -2.93279 -1.11741 1.16819 -1.85408 2.58346 0.30559 0.55052 2.34274 -1.68949 -1.34859 0.66922 2.81249 2.93612 0.86945 -1.31211 0.46676 2.49122 -1.60328 -1.08517 3.09372 1.01429 -3.13156 1.04732 -1.03210 1.03256 -1.07174 3.13202 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001971 0.000583 0.008758 0.002655 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.679466e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 2 2 2 2 3 4 5 5 6 7 8 9 12 13 13 13 3 6 7 10 4 8 9 11 12 12 12 17 18 19 20 21 13 14 15 16 1.7325 1.7125 1.7342 1.5803 1.7756 1.6995 1.6945 1.5866 1.4659 1.442 1.468 1.0006 0.9924 0.9897 0.9919 1.0096 1.5236 1.1014 1.1028 1.1011 -DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.001|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = -0.0011|-DE/DX = 0.0009|-DE/DX = -0.0003|-DE/DX = 0.0007|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002 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 3 3 3 6 6 7 4 4 4 8 8 9 1 2 12 1 1 2 2 3 3 3 4 4 5 12 12 12 14 14 15 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 7 8 9 12 12 12 12 12 12 13 13 13 13 13 13 6 7 10 7 10 10 8 9 11 9 11 11 12 12 17 18 19 20 21 4 5 13 5 13 13 14 15 16 15 16 16 99.3137 95.3221 123.4843 100.764 116.0333 117.5611 99.4526 103.3291 114.6344 101.2358 116.5037 118.9106 123.4922 119.8547 111.514 113.9186 116.4033 113.5126 108.9204 107.0607 110.6711 105.8775 106.4835 113.6434 112.9943 110.2151 109.0902 109.5829 109.7467 109.2856 108.8992 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = -0.0018|-DE/DX = 0.0|-DE/DX = 0.0009|-DE/DX = -0.0008|-DE/DX = 0.0011|-DE/DX = -0.0011|-DE/DX = -0.002|-DE/DX = -0.001|-DE/DX = 0.001|-DE/DX = 0.0006|-DE/DX = 0.001|-DE/DX = 0.0012|-DE/DX = -0.0008|-DE/DX = -0.0002|-DE/DX = 0.0009|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 6 7 10 3 7 10 3 6 10 8 9 11 4 9 11 4 8 11 1 1 1 2 2 2 17 17 17 3 3 3 4 4 4 5 5 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 12 12 12 12 12 12 12 12 3 3 3 6 6 6 7 7 7 4 4 4 8 8 8 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 12 12 12 18 18 18 19 19 19 12 12 12 20 20 20 21 21 21 4 5 13 3 5 13 3 4 13 14 15 16 14 15 16 14 15 -168.2877 -66.4373 61.7903 -102.4655 160.2467 32.1476 -177.0459 -76.492 50.605 -168.0053 -63.9744 66.962 -106.3256 147.9292 17.3998 31.4786 134.1373 -96.8522 -77.4508 38.2079 160.9865 168.1973 49.7801 -75.2673 26.6354 142.6533 -91.9033 -62.1601 177.2804 58.1421 -179.3856 60.0549 -59.0833 59.1309 -61.4287 -DE/DX = 0.0004|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0007|-DE/DX = 0.0006|-DE/DX = -0.0005|-DE/DX = 0.0011|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0007|-DE/DX = 0.0008|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = -0.0008|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 0 229.963522 AuxInfo=1/0/N:13,12,5,6,7,10,8,9,11,3,4,1,2/E:(4,5,7,8)(6,9)(10,11)(12,13)/CRV:6.1,9.1,12.4,13.4/rA:21P4P4OOOOOOOO1O1CCHHHHHHHH/rB:;s1;s2;;s1;s1;s2;s2;s1;s2;s3s4s5;s12;s13;s13;s13;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.662459 0.000000 1.619172 3.884393 0.000000 3.109911 1.616973 2.352924 0.000000 3.081616 3.140429 2.351301 2.384940 0.000000 1.617467 6.112957 2.527983 4.507056 4.411292 0.000000 1.616905 5.193135 2.549169 3.876211 2.806042 2.532625 0.000000 5.269100 1.617213 4.841614 2.527051 4.473420 6.698759 5.979857 0.000000 4.959465 1.617344 4.446284 2.543368 2.879183 6.535695 4.991597 2.533086 0.000000 1.500605 4.419816 2.637641 3.017948 3.797950 2.626892 2.634196 4.556732 4.783927 0.000000 5.663987 1.500476 4.537695 2.635473 3.838250 6.961687 6.231722 2.628052 2.635419 5.635460 0.000000 2.642655 2.657706 1.431538 1.429901 1.427526 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AuxInfo=1/0/N:13,12,5,6,7,10,8,9,11,3,4,1,2/E:(4,5,7,8)(6,9)(10,11)(12,13)/CRV:6.1,9.1,12.4,13.4/rA:21P4P4OOOOOOOO1O1CCHHHHHHHH/rB:;s1;s2;;s1;s1;s2;s2;s1;s2;s3s4s5;s12;s13;s13;s13;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.900358 0.000000 1.732473 4.019440 0.000000 3.349066 1.775629 2.338495 0.000000 3.082140 3.012392 2.413101 2.331443 0.000000 1.712528 6.403482 2.625746 4.715133 4.512751 0.000000 1.734190 5.353038 2.562465 4.110062 2.707664 2.655089 0.000000 5.476949 1.699544 4.909755 2.651892 4.364881 6.958566 6.262077 0.000000 4.899893 1.694487 4.456626 2.722400 2.695919 6.565326 4.920842 2.623357 0.000000 1.580350 4.887551 2.918909 3.580782 3.811477 2.793904 2.835677 4.994167 4.772343 0.000000 6.065553 1.586554 4.850428 2.831701 3.826742 7.422515 6.401554 2.795030 2.826274 6.299034 0.000000 2.820131 2.789530 1.465891 1.442011 1.467980 4.042338 3.176548 4.020403 3.285018 3.654985 3.490691 0.000000 4.036934 3.442650 2.385803 2.482493 2.494702 4.872858 4.236054 4.846646 4.223294 5.074163 3.445311 1.523552 0.000000 4.174408 4.407221 2.647462 3.421458 2.756748 4.777966 4.043898 5.866903 4.930919 5.446004 4.392948 2.166585 1.101437 0.000000 4.914889 3.083998 3.351414 2.742398 2.757776 5.906981 4.989328 4.634282 3.903156 5.798321 2.671108 2.153224 1.102792 1.802800 0.000000 4.333631 3.850302 2.604030 2.741976 3.433287 4.933490 4.872988 5.010263 4.935903 5.324214 3.763785 2.158286 1.101104 1.796305 1.793100 0.000000 2.780985 3.998063 2.449269 3.140245 1.000623 4.055216 1.913783 5.270999 3.542083 3.737568 4.809255 2.057568 2.970805 2.887260 3.421955 3.895267 0.000000 2.301230 6.779927 3.186315 5.063281 5.243139 0.992386 3.547135 7.126230 7.067107 2.923287 7.836490 4.618533 5.455277 5.478934 6.492561 5.354140 4.897762 0.000000 2.348088 6.116787 3.502589 4.963301 3.514955 3.023308 0.989739 6.926960 5.496142 3.100698 7.240754 4.127814 5.215636 4.988353 5.935412 5.862097 2.690088 3.853740 0.000000 6.221321 2.284159 5.507937 3.238499 5.141007 7.602941 7.099355 0.991895 3.469032 5.777152 2.869998 4.623895 5.228083 6.300977 4.942427 5.231063 6.074926 7.706235 7.808481 0.000000 4.247092 2.236090 3.873525 2.644551 1.838102 5.894946 4.029207 3.383050 1.009625 4.331632 3.306864 2.768997 3.795751 4.333320 3.626191 4.638630 2.590492 6.495349 4.601083 4.256904 0.000000 1.1530006 0.3503897 0.3251412 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= 157 157 157 157 157 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 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= 5253 NPrTT= 25946 LenC2= 4678 LenP2D= 14828. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.27D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 157 157 157 158 158 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1438.60996726830 -1438.37583929267 0.234127975622 -1439.01407439348 -0.638235100807 -1437.37397957464 1.640094818840 -1439.32807681674 -1.954097242098 -1439.43211076309 -0.104033946354 -1439.43749254697 -0.005381783878 -1439.43803802512 -0.000545478150 -1439.43819767436 -0.000159649243 -1439.43820519158 -0.000007517214 -1439.43827929347 -0.000074101890 -1439.43827918067 0.000000112798 -1439.43827958031 -0.000000399639 -1439.43827971026 -0.000000129951 -1439.43827973468 -0.000000024422 -1439.43827973545 -0.000000000769 -1439.43827973552 -0.000000000066 -1439.43827973555 -0.000000000038 -1439.43827973554 0.000000000015 -1439.43827974 19 1.436049533658e+03 -5.916199808961e+03 1.786442878041e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431738. IVT= 100240 IEndB= 100240 NGot= 2818572288 MDV= 2731305843 LenX= 2731305843 LenY= 2731279158 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.52176493e-01 2.95871652e-01 1.50008518e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 15 15 8 8 8 8 8 8 8 8 8 6 6 1 1 1 1 1 1 1 1 0.009014196 -0.010857223 0.004929651 0.001825933 -0.019819339 0.004584620 -0.024526672 0.030744618 -0.012707899 0.049343457 -0.028684575 -0.002130371 0.007970716 -0.026537228 0.001586058 0.042844166 0.024311202 -0.030689527 0.011099357 0.019415150 0.054897557 -0.001591039 -0.049536510 -0.019718559 0.002902957 -0.001033469 0.058675564 -0.024132230 -0.083637969 -0.013559122 -0.056684543 0.065077677 -0.032855603 -0.016502564 0.056671839 -0.009578557 0.011216137 0.018904956 -0.008132598 0.007227200 0.001333497 0.000244174 -0.007887025 -0.004394940 0.000656129 -0.001602607 -0.001922274 -0.001420251 -0.005039539 0.013552650 0.004873450 0.000188986 -0.001738754 -0.003652097 -0.001536722 -0.002456519 0.004055620 -0.001971446 -0.000838301 -0.003948143 -0.002158718 0.001445511 0.003889905 0.083637969 0.025334584 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1439.53035829662 -1439.53038628886 -0.000027992237 -1439.53038195530 0.000004333560 -1439.53038724701 -0.000005291718 -1439.53038741038 -0.000000163366 -1439.53038746497 -0.000000054585 -1439.53038747000 -0.000000005030 -1439.53038747023 -0.000000000236 -1439.53038747024 -0.000000000012 -1439.53038747025 -0.000000000005 -1439.53038747 10 1.434255845335e+03 -5.821408844285e+03 1.739763354031e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431738. IVT= 100240 IEndB= 100240 NGot= 2818572288 MDV= 2731305843 LenX= 2731305843 LenY= 2731279158 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.567811 -76.541702 -18.844673 -18.838565 -18.836144 -18.818248 -18.816365 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11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74227 1.22731 0.95379 1.02776 1.06086 0.19441 1.82868 1.83119 1.82803 0.16586 0.16446 0.16635 0.54151 0.58113 0.52800 0.30094 0.16490 0.31538 0.74226 1.22732 0.95360 1.02818 1.05615 0.20440 1.82900 1.82998 1.82930 0.16563 0.16517 0.16561 0.54542 0.56261 0.54960 0.27173 0.22063 0.29334 1.13247 0.85925 0.94603 0.94362 1.01892 1.16519 1.21589 0.27580 0.44816 0.48639 1.13245 0.85928 0.94469 0.93819 1.01834 1.14447 1.24027 0.32395 0.37341 0.48760 1.13225 0.85959 0.93034 0.91618 1.15628 1.32455 0.98885 0.43357 0.53785 0.26030 1.13239 0.85945 0.94432 0.94794 1.08707 1.19904 1.14562 0.43333 0.47714 0.41564 1.13233 0.85958 0.93225 0.94675 1.21757 1.19039 1.03981 0.52720 0.52078 0.35990 1.13239 0.85945 0.94464 0.95050 1.21400 1.07066 1.14917 0.46561 0.44133 0.40978 1.13239 0.85942 0.94264 0.96047 1.17365 1.25072 1.00934 0.44304 0.52367 0.36050 1.13279 0.85894 0.97698 0.99681 1.18575 0.92855 1.18049 0.47232 0.31952 0.48394 1.13275 0.85901 0.97009 1.00217 1.07674 1.04694 1.18078 0.42271 0.41016 0.48563 1.17484 0.81397 0.79286 0.35764 0.71797 0.87975 0.74243 0.04397 0.08779 0.05849 1.17418 0.81432 0.72988 0.67804 0.95125 0.85079 0.93706 0.19606 0.11322 0.19307 0.50645 0.25986 0.50108 0.23522 0.50413 0.24394 0.44909 0.11756 0.46516 0.12771 0.46157 0.12052 0.46718 0.12819 0.44390 0.11908 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 P P O O O O O O O O O C C H H H H H H H H 1.377175 1.360084 -0.491707 -0.462640 -0.539759 -0.641946 -0.726551 -0.637522 -0.655834 -0.536103 -0.586983 0.330304 -0.637871 0.233695 0.263695 0.251933 0.433346 0.407127 0.417912 0.404625 0.437020 0.00000 1.97650250e+00 5.37439795e-01 -7.43328568e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0238 1.3660 -0.1889 5.2096 -89.3031 -98.3453 -79.7182 0.9081 9.8679 6.2873 -0.1809 -9.2231 9.4040 0.9081 9.8679 6.2873 123.7549 58.0560 -11.9251 10.8426 -55.0148 -34.5982 46.0495 0.2955 -20.4956 -11.5862 -2922.7279 -791.7484 -384.5379 48.0659 32.5184 24.2480 41.0196 21.5902 41.7422 -636.7534 -440.7027 -190.2402 115.6253 5.4114 -5.0005 0 -1439.5303875 8.327E-9 6.795E-4 -0.1345048,-6.8571177,6.9916225,0.6751545,7.3365705,4.6744332 C01 [X(C2H8O9P2)] 1.9765025 0.5374398 -0.0743329 @ 0.000031219 0.000013809 -0.000434188 -0.001592208 0.001188154 0.001357248 -0.000550037 -0.000570777 0.000426424 0.000612672 -0.001710177 -0.000449579 -0.001199381 0.000309545 -0.000184735 -0.000598573 -0.000445719 -0.000277473 -0.000335848 -0.000603450 0.000330781 -0.000869015 -0.000073235 -0.000961579 0.001602231 0.000168784 -0.001002959 -0.000274234 0.000454422 -0.000038704 0.000652835 -0.000685953 -0.000614296 0.001429019 0.001940469 0.000177874 -0.000293691 -0.000037814 0.000620549 0.000179110 -0.000025302 0.000033830 -0.000354839 0.000094867 -0.000036271 -0.000059599 -0.000295308 0.000174977 0.000945072 -0.000297812 -0.000165456 0.000454672 0.000341172 0.000163158 0.000088643 0.000468051 0.000023821 0.000163390 -0.000508361 0.000077868 -0.000031437 0.000274635 0.000778708 229.963522 AuxInfo=1/0/N:13,12,5,6,7,10,8,9,11,3,4,1,2/E:(4,5,7,8)(6,9)(10,11)(12,13)/CRV:6.1,9.1,12.4,13.4/rA:21P4P4OOOOOOOO1O1CCHHHHHHHH/rB:;s1;s2;;s1;s1;s2;s2;s1;s2;s3s4s5;s12;s13;s13;s13;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000121983 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C2H8O9P2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 229.963522 0 1 AuxInfo=1/0/N:13,12,5,6,7,10,8,9,11,3,4,1,2/E:(4,5,7,8)(6,9)(10,11)(12,13)/CRV:6.1,9.1,12.4,13.4/rA:21P4P4OOOOOOOO1O1CCHHHHHHHH/rB:;s1;s2;;s1;s1;s2;s2;s1;s2;s3s4s5;s12;s13;s13;s13;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20202.inp" -scrdir="/scratch/" chk=000121983-Freq.chk nprocshared=8 mem=21GB #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 000121983 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 31 31 16 16 16 16 16 16 16 16 16 12 12 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 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 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| 0.001871 0.000677 0.132595 0.037675 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.220746e-04 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1207.8592563502 162 368 162 61 61 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 0 229.963522 AuxInfo=1/0/N:13,12,5,6,7,10,8,9,11,3,4,1,2/E:(4,5,7,8)(6,9)(10,11)(12,13)/CRV:6.1,9.1,12.4,13.4/rA:21P4P4OOOOOOOO1O1CCHHHHHHHH/rB:;s1;s2;;s1;s1;s2;s2;s1;s2;s3s4s5;s12;s13;s13;s13;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.900358 0.000000 1.732473 4.019440 0.000000 3.349066 1.775630 2.338494 0.000000 3.082140 3.012392 2.413102 2.331442 0.000000 1.712528 6.403482 2.625746 4.715132 4.512751 0.000000 1.734190 5.353038 2.562465 4.110061 2.707664 2.655088 0.000000 5.476948 1.699543 4.909755 2.651893 4.364880 6.958565 6.262077 0.000000 4.899893 1.694488 4.456626 2.722400 2.695918 6.565325 4.920842 2.623357 0.000000 1.580350 4.887551 2.918909 3.580782 3.811477 2.793904 2.835677 4.994167 4.772343 0.000000 6.065553 1.586554 4.850429 2.831702 3.826742 7.422515 6.401554 2.795029 2.826274 6.299034 0.000000 2.820131 2.789530 1.465891 1.442010 1.467981 4.042337 3.176548 4.020403 3.285018 3.654986 3.490691 0.000000 4.036934 3.442650 2.385803 2.482493 2.494703 4.872858 4.236055 4.846646 4.223294 5.074164 3.445312 1.523552 0.000000 4.174408 4.407222 2.647462 3.421458 2.756749 4.777965 4.043898 5.866904 4.930920 5.446005 4.392949 2.166585 1.101437 0.000000 4.914889 3.083998 3.351413 2.742397 2.757776 5.906980 4.989328 4.634282 3.903156 5.798321 2.671109 2.153223 1.102791 1.802800 0.000000 4.333631 3.850303 2.604030 2.741976 3.433287 4.933490 4.872987 5.010264 4.935903 5.324215 3.763786 2.158285 1.101104 1.796305 1.793099 0.000000 2.780985 3.998063 2.449269 3.140244 1.000624 4.055216 1.913783 5.270999 3.542083 3.737568 4.809255 2.057568 2.970805 2.887260 3.421955 3.895266 0.000000 2.301229 6.779927 3.186315 5.063280 5.243139 0.992385 3.547134 7.126230 7.067107 2.923287 7.836490 4.618533 5.455278 5.478934 6.492560 5.354140 4.897762 0.000000 2.348088 6.116788 3.502589 4.963301 3.514955 3.023308 0.989739 6.926960 5.496142 3.100698 7.240755 4.127814 5.215637 4.988353 5.935412 5.862097 2.690088 3.853739 0.000000 6.221321 2.284158 5.507937 3.238500 5.141007 7.602941 7.099355 0.991895 3.469032 5.777152 2.869998 4.623895 5.228084 6.300977 4.942427 5.231064 6.074926 7.706235 7.808481 0.000000 4.247091 2.236090 3.873525 2.644550 1.838101 5.894946 4.029207 3.383049 1.009626 4.331632 3.306864 2.768997 3.795751 4.333320 3.626191 4.638630 2.590491 6.495348 4.601083 4.256904 0.000000 C2H8O9P2 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 0 229.963522 AuxInfo=1/0/N:13,12,5,6,7,10,8,9,11,3,4,1,2/E:(4,5,7,8)(6,9)(10,11)(12,13)/CRV:6.1,9.1,12.4,13.4/rA:21P4P4OOOOOOOO1O1CCHHHHHHHH/rB:;s1;s2;;s1;s1;s2;s2;s1;s2;s3s4s5;s12;s13;s13;s13;s5;s6;s7;s8;s9;/rC:;;;;;;;;;;;;;;;;;;;;; 1.1530005 0.3503897 0.3251412 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= 5253 NPrTT= 25946 LenC2= 4678 LenP2D= 14828. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.27D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 158 158 158 158 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1438.69153589410 -1438.88552496897 -0.193989074867 -1438.53948807226 0.346036896707 -1438.17451525886 0.364972813409 -1439.52029851612 -1.345783257259 -1439.49687080318 0.023427712940 -1439.52904120192 -0.032170398749 -1439.53032219314 -0.001280991217 -1439.53046232041 -0.000140127271 -1439.53048388077 -0.000021560354 -1439.53038676382 0.000097116942 -1439.53038622690 0.000000536922 -1439.53038760075 -0.000001373844 -1439.53038773329 -0.000000132549 -1439.53038790831 -0.000000175012 -1439.53038791428 -0.000000005974 -1439.53038791476 -0.000000000480 -1439.53038791507 -0.000000000308 -1439.53038791511 -0.000000000036 -1439.53038791511 -0.000000000001 -1439.53038792 20 1.434255873608e+03 -5.821408800915e+03 1.739763283042e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431354. IVT= 99856 IEndB= 99856 NGot= 2818572288 MDV= 2731306227 LenX= 2731306227 LenY= 2731279542 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= 13203 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= 2818571912 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89337963. 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= 13203 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= 9.33D-15 1.52D-09 XBig12= 1.64D+02 3.78D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 9.33D-15 1.52D-09 XBig12= 1.30D+02 2.50D+00. 63 vectors produced by pass 2 Test12= 9.33D-15 1.52D-09 XBig12= 3.71D-01 9.21D-02. 63 vectors produced by pass 3 Test12= 9.33D-15 1.52D-09 XBig12= 1.83D-04 2.12D-03. 53 vectors produced by pass 4 Test12= 9.33D-15 1.52D-09 XBig12= 4.18D-08 1.60D-05. 10 vectors produced by pass 5 Test12= 9.33D-15 1.52D-09 XBig12= 4.20D-12 2.20D-07. 3 vectors produced by pass 6 Test12= 9.33D-15 1.52D-09 XBig12= 1.13D-15 4.55D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 318 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.258 -2.856 97.546 2.996 0.594 83.767 189.908 -7.884 207.320 2.628 -0.499 153.178 (Enter /mnt/data/applications/G09/g09/l716.exe) PT607.600S 2017-08-27T20:01:01.000+02:00 -76.56780 -76.54171 -18.84467 -18.83856 -18.83614 -18.81825 -18.81639 -18.81502 -18.79854 -18.79184 -18.76499 -10.11173 -9.91447 -6.53567 -6.50995 -4.75216 -4.75184 -4.75159 -4.72660 -4.72617 -4.72566 -1.05544 -1.02077 -0.99715 -0.98145 -0.96091 -0.95161 -0.94507 -0.92367 -0.89667 -0.72120 -0.64791 -0.62423 -0.58077 -0.55332 -0.53821 -0.51844 -0.49080 -0.45389 -0.44714 -0.43718 -0.41459 -0.39816 -0.39159 -0.37646 -0.37507 -0.36212 -0.34874 -0.34326 -0.33856 -0.32766 -0.32508 -0.32061 -0.30703 -0.29757 -0.28985 -0.28801 -0.28326 -0.27918 -0.25893 -0.25401 -0.10480 -0.07369 -0.03920 -0.02217 -0.00538 0.00630 0.02452 0.03403 0.04296 0.05003 0.06551 0.07790 0.08695 0.11180 0.12438 0.13721 0.14523 0.14907 0.18167 0.19295 0.25496 0.26198 0.30239 0.32763 0.34360 0.34655 0.37231 0.38188 0.40231 0.41373 0.41635 0.44182 0.46318 0.47227 0.53063 0.53786 0.55905 0.57794 0.59551 0.60330 0.61378 0.62119 0.63712 0.64410 0.67597 0.70090 0.71578 0.71876 0.73173 0.74740 0.75945 0.77239 0.79114 0.79764 0.81366 0.82752 0.85765 0.86884 0.88708 0.88993 0.91567 0.92674 0.94946 0.99333 1.00795 1.02715 1.05387 1.07426 1.08748 1.15450 1.21198 1.32645 1.38628 1.45375 1.47256 1.49780 1.53901 1.66047 1.71427 1.79529 4.54009 4.57136 4.59769 4.62852 4.63707 4.65785 6.08934 6.11314 22.34678 22.59287 41.33953 41.37990 41.40362 41.42347 41.43495 41.44803 41.48787 41.51010 41.54913 166.42811 166.44831 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 P P O O O O O O O O O C C H H H H H H H H 1.377490 1.359842 -0.491751 -0.462469 -0.539742 -0.641944 -0.726616 -0.637486 -0.655729 -0.536207 -0.586957 0.330035 -0.637718 0.233666 0.263673 0.251893 0.433329 0.407123 0.417910 0.404622 0.437034 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 P P O O O O O O O O O C C 1.377490 1.359842 -0.491751 -0.462469 -0.106413 -0.234820 -0.308707 -0.232864 -0.218695 -0.536207 -0.586957 0.330035 0.111515 0.00000 1.97255805e+00 5.47005972e-01 -9.81203095e-02 1.22257940e+02 -2.85597739e+00 9.75457409e+01 2.99566876e+00 5.94191767e-01 8.37667003e+01 -24.9144 -1.9935 0.0011 0.0012 0.0024 2.5941 9.9253 39.1239 46.7606 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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