Gaussian 09 GINC-KIMIK2033 CBGUSER 000258531 EM64L-G09RevD.01 22-Feb-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 136.0618 0 1 AuxInfo=1/0/N:9,8,10,7,6,5,4,3,2,1/CRV:3.3,7.1/rA:22OOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s6;s7;s4s8;s5;s6;s7;s8;s8;s9;s9;s9;s1;s2;s3;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18509.inp" -scrdir="/scratch/" chk=000258531.chk nprocshared=4 mem=7GB #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 000258531 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 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 1 1 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 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 5 5 5 6 6 7 7 8 8 8 9 9 9 10 5 19 6 20 7 21 10 6 7 11 8 12 9 13 10 14 15 16 17 18 22 1.4281 0.9978 1.4221 0.9984 1.4374 0.9833 1.2146 1.5543 1.5557 1.1131 1.5371 1.1155 1.5184 1.1171 1.5051 1.1117 1.1153 1.0988 1.0988 1.096 1.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 7 1 1 1 6 6 7 2 2 2 5 5 8 3 3 3 5 5 9 6 6 6 10 10 14 7 7 7 16 16 17 4 4 8 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 19 20 21 6 7 11 7 11 11 5 8 12 8 12 12 5 9 13 9 13 13 10 14 15 14 15 15 16 17 18 17 18 18 8 22 22 109.9505 110.6679 110.6851 108.0159 110.0691 103.5779 111.3871 111.0151 112.4116 109.3451 112.0516 102.9971 110.8744 110.9456 110.3828 106.8898 111.4258 102.2562 112.5485 111.6444 111.5206 114.2306 109.3047 108.2023 108.8624 110.1435 105.7546 111.1511 110.8094 112.8374 107.0866 107.394 107.2917 122.8998 121.3961 115.7022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 20 20 20 21 21 21 1 1 1 7 7 7 11 11 11 1 1 1 6 6 6 11 11 11 2 2 2 5 5 5 12 12 12 3 3 3 5 5 5 13 13 13 6 6 14 14 15 15 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 6 6 6 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 6 7 11 5 8 12 5 9 13 2 8 12 2 8 12 2 8 12 3 9 13 3 9 13 3 9 13 10 14 15 10 14 15 10 14 15 16 17 18 16 17 18 16 17 18 4 22 4 22 4 22 -86.3854 35.4227 155.8078 68.681 -54.6627 -173.2932 74.952 -48.3911 -167.6336 175.648 -60.314 62.7178 54.6571 178.6952 -58.2731 -71.4347 52.6033 175.6351 -1.3257 121.3193 -112.3749 118.4565 -118.8985 7.4073 -116.2254 6.4195 132.7253 54.8604 -67.3685 177.9211 -67.6182 170.1529 55.4426 169.0256 46.7967 -67.9136 -173.2265 -54.2753 66.0611 66.7161 -174.3327 -53.9963 -59.6563 59.2949 179.6313 -14.9355 165.5609 107.5349 -71.9687 -136.9379 43.5584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 132 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3441 LenP2D= 12253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.73D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00335 0.00394 0.00527 0.00549 0.00885 0.01874 0.02131 0.03780 0.03822 0.04333 0.04544 0.04778 0.04923 0.04944 0.05488 0.05619 0.05701 0.05864 0.07380 0.07696 0.08462 0.09673 0.12766 0.12822 0.14873 0.15415 0.15836 0.15987 0.16339 0.16809 0.17232 0.17557 0.18781 0.19936 0.21745 0.21973 0.25699 0.26453 0.27690 0.30040 0.31289 0.31735 0.31860 0.32031 0.32335 0.32388 0.32686 0.33525 0.33852 0.34109 0.34179 0.36210 0.39920 0.42033 0.47078 0.48130 0.50883 0.53862 0.87935 RFO step: Lambda=-7.56330827D-07. 1 2 3 0.00303373 0.00000534 0.00000000 0.00000445 0.00000070 0.00000070 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 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 2.78082 1.88902 2.77844 1.88764 2.82708 1.87381 2.38531 2.93306 2.93562 2.10518 2.92192 2.08772 2.89127 2.08811 2.85866 2.10040 2.09161 2.08411 2.08633 2.09551 2.11210 1.83354 1.85344 1.89545 1.85564 1.89089 1.91868 1.98359 1.91304 1.90110 1.94873 1.94702 1.83348 1.94532 1.88856 1.89565 1.86693 1.94275 1.79829 2.00384 1.89949 1.93990 2.00094 1.91820 1.91300 1.86584 1.89873 1.86163 1.91795 1.92859 1.93610 1.91074 1.87405 1.89538 2.17524 2.08832 2.01954 -2.69833 -0.56014 1.51550 1.23824 -0.95134 -3.00192 1.55500 -0.64680 -2.72718 -3.00893 -0.81841 1.26484 1.19577 -2.89689 -0.81365 -0.93587 1.25465 -2.94529 0.73805 2.90283 -1.19374 2.79628 -1.32212 0.86450 -1.34867 0.81611 3.00273 0.94006 -1.16172 3.08084 -1.25140 2.93000 0.88938 2.95275 0.85097 -1.18965 -3.12846 -1.01801 1.08511 1.03069 3.14113 -1.03893 -1.13468 0.97576 3.07888 -0.20507 2.95090 1.92543 -1.20178 -2.35354 0.80243 -0.00034 -0.00014 0.00006 0.00003 0.00021 0.00002 0.00010 0.00013 0.00010 0.00001 0.00005 0.00001 -0.00002 -0.00002 0.00002 0.00002 -0.00007 0.00000 0.00005 -0.00001 0.00003 -0.00005 -0.00003 -0.00010 -0.00005 0.00007 -0.00001 0.00000 0.00001 -0.00002 -0.00005 0.00002 -0.00002 0.00003 0.00005 -0.00003 0.00018 -0.00009 -0.00005 -0.00006 -0.00001 0.00003 0.00004 -0.00001 0.00001 -0.00001 -0.00005 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00005 -0.00003 -0.00003 0.00001 0.00002 0.00003 0.00004 -0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00003 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00005 0.00004 0.00002 -0.00001 -0.00002 -0.00004 0.00006 0.00007 0.00007 -0.00006 -0.00005 -0.00005 -0.00003 -0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00014 0.00006 -0.00003 0.00005 0.00031 0.00001 0.00000 0.00042 0.00019 0.00007 0.00010 0.00008 -0.00018 -0.00005 0.00015 -0.00006 0.00004 0.00005 0.00004 0.00006 0.00001 -0.00048 -0.00003 0.00001 0.00003 -0.00025 0.00040 -0.00001 -0.00002 -0.00012 -0.00014 -0.00002 -0.00022 0.00026 0.00016 -0.00006 0.00019 -0.00032 -0.00009 0.00032 -0.00035 0.00020 0.00011 -0.00013 0.00018 -0.00010 -0.00016 0.00010 0.00012 -0.00006 0.00007 -0.00005 -0.00008 -0.00001 -0.00001 -0.00006 0.00007 -0.00189 -0.00202 -0.00208 -0.00086 -0.00109 -0.00088 -0.00219 -0.00251 -0.00254 0.00044 0.00050 0.00068 0.00073 0.00080 0.00098 0.00091 0.00098 0.00116 0.00115 0.00109 0.00131 0.00101 0.00095 0.00117 0.00088 0.00083 0.00105 0.00130 0.00145 0.00130 0.00130 0.00145 0.00130 0.00099 0.00114 0.00099 0.00021 0.00020 0.00020 -0.00003 -0.00004 -0.00004 0.00003 0.00002 0.00002 0.00013 0.00014 -0.00004 -0.00003 -0.00006 -0.00004 -0.00080 -0.00037 0.00029 0.00001 0.00048 0.00009 0.00006 0.00024 -0.00015 -0.00001 -0.00009 -0.00001 -0.00003 -0.00003 0.00021 0.00009 -0.00028 0.00008 0.00013 -0.00007 0.00005 0.00094 -0.00007 -0.00127 0.00016 0.00039 -0.00015 0.00014 -0.00045 -0.00008 -0.00022 -0.00021 -0.00035 0.00006 0.00081 -0.00007 0.00061 0.00004 -0.00077 0.00004 0.00009 -0.00007 -0.00015 -0.00024 0.00026 0.00017 -0.00041 0.00040 0.00010 -0.00023 0.00010 0.00012 0.00002 -0.00010 -0.00013 0.00001 0.00013 0.00137 0.00184 0.00189 0.00162 0.00187 0.00227 -0.00386 -0.00437 -0.00386 0.00114 0.00075 0.00121 0.00048 0.00009 0.00055 0.00082 0.00042 0.00088 0.00121 0.00176 0.00177 0.00175 0.00229 0.00231 0.00121 0.00175 0.00177 0.00075 0.00081 0.00031 0.00116 0.00121 0.00071 0.00017 0.00022 -0.00027 0.00093 0.00099 0.00078 0.00006 0.00012 -0.00009 -0.00004 0.00003 -0.00019 -0.00198 -0.00259 -0.00225 -0.00286 -0.00190 -0.00251 -0.00094 -0.00032 0.00026 0.00005 0.00079 0.00010 0.00006 0.00066 0.00004 0.00006 0.00001 0.00007 -0.00022 -0.00008 0.00036 0.00003 -0.00024 0.00014 0.00017 0.00000 0.00006 0.00046 -0.00010 -0.00126 0.00018 0.00014 0.00025 0.00013 -0.00047 -0.00020 -0.00036 -0.00022 -0.00057 0.00032 0.00097 -0.00013 0.00080 -0.00029 -0.00086 0.00036 -0.00026 0.00013 -0.00003 -0.00037 0.00043 0.00007 -0.00057 0.00050 0.00022 -0.00028 0.00017 0.00007 -0.00007 -0.00011 -0.00014 -0.00006 0.00020 -0.00052 -0.00018 -0.00019 0.00076 0.00079 0.00140 -0.00605 -0.00688 -0.00640 0.00158 0.00125 0.00189 0.00122 0.00089 0.00153 0.00173 0.00140 0.00204 0.00236 0.00285 0.00308 0.00276 0.00325 0.00348 0.00209 0.00258 0.00282 0.00206 0.00226 0.00161 0.00246 0.00267 0.00202 0.00116 0.00137 0.00072 0.00114 0.00119 0.00098 0.00003 0.00008 -0.00013 -0.00001 0.00004 -0.00017 -0.00185 -0.00245 -0.00230 -0.00289 -0.00196 -0.00255 2.77987 1.88870 2.77870 1.88770 2.82787 1.87391 2.38537 2.93372 2.93566 2.10524 2.92193 2.08779 2.89105 2.08803 2.85903 2.10043 2.09137 2.08424 2.08650 2.09551 2.11216 1.83400 1.85334 1.89420 1.85582 1.89102 1.91893 1.98372 1.91257 1.90091 1.94837 1.94680 1.83291 1.94564 1.88953 1.89552 1.86773 1.94246 1.79743 2.00420 1.89923 1.94003 2.00091 1.91783 1.91344 1.86592 1.89816 1.86214 1.91817 1.92831 1.93627 1.91081 1.87399 1.89528 2.17510 2.08827 2.01974 -2.69885 -0.56032 1.51531 1.23900 -0.95055 -3.00053 1.54896 -0.65368 -2.73358 -3.00735 -0.81716 1.26673 1.19699 -2.89601 -0.81213 -0.93414 1.25605 -2.94325 0.74041 2.90568 -1.19065 2.79904 -1.31888 0.86798 -1.34657 0.81869 3.00555 0.94212 -1.15946 3.08246 -1.24895 2.93266 0.89139 2.95391 0.85234 -1.18893 -3.12732 -1.01682 1.08609 1.03071 3.14121 -1.03907 -1.13469 0.97581 3.07871 -0.20692 2.94845 1.92314 -1.20468 -2.35549 0.79988 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000341 0.000058 0.009643 0.003033 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.270626e-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 R21 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 5 19 6 20 7 21 10 6 7 11 8 12 9 13 10 14 15 16 17 18 22 1.4715 0.9996 1.4703 0.9989 1.496 0.9916 1.2623 1.5521 1.5535 1.114 1.5462 1.1048 1.53 1.105 1.5127 1.1115 1.1068 1.1029 1.104 1.1089 1.1177 -DE/DX = -0.0003|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 6 7 1 1 1 6 6 7 2 2 2 5 5 8 3 3 3 5 5 9 6 6 6 10 10 14 7 7 7 16 16 17 4 4 8 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 19 20 21 6 7 11 7 11 11 5 8 12 8 12 12 5 9 13 9 13 13 10 14 15 14 15 15 16 17 18 17 18 18 8 22 22 105.0538 106.1943 108.6014 106.3202 108.3398 109.9324 113.6512 109.6091 108.9252 111.6538 111.556 105.0507 111.4588 108.2068 108.6129 106.9673 111.3112 103.0344 114.8115 108.8329 111.1481 114.6455 109.9049 109.607 106.905 108.7895 106.6637 109.8905 110.5002 110.9304 109.4773 107.3753 108.5975 124.6319 119.6522 115.7109 -DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 19 19 19 20 20 20 21 21 21 1 1 1 7 7 7 11 11 11 1 1 1 6 6 6 11 11 11 2 2 2 5 5 5 12 12 12 3 3 3 5 5 5 13 13 13 6 6 14 14 15 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 5 5 5 6 6 6 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 6 7 11 5 8 12 5 9 13 2 8 12 2 8 12 2 8 12 3 9 13 3 9 13 3 9 13 10 14 15 10 14 15 10 14 15 16 17 18 16 17 18 16 17 18 4 22 4 22 4 -154.6032 -32.0937 86.8319 70.9461 -54.5077 -171.9975 89.0951 -37.059 -156.2559 -172.3988 -46.8912 72.4697 68.5127 -165.9798 -46.6189 -53.6213 71.8862 -168.7528 42.287 166.3198 -68.3961 160.2152 -75.752 49.5321 -77.273 46.7597 172.0438 53.8615 -66.5618 176.5193 -71.7002 167.8765 50.9575 169.1803 48.757 -68.1619 -179.2474 -58.3276 62.1722 59.054 179.9737 -59.5265 -65.0126 55.9072 176.407 -11.7496 169.074 110.3193 -68.8572 -134.8477 -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 = 0.0001|-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 = 0.0|-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 0 136.0618 AuxInfo=1/0/N:9,8,10,7,6,5,4,3,2,1/CRV:3.3,7.1/rA:22OOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s6;s7;s4s8;s5;s6;s7;s8;s8;s9;s9;s9;s1;s2;s3;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.655914 0.000000 2.463811 4.152195 0.000000 4.095885 2.745165 5.546108 0.000000 1.428115 2.429565 2.405322 3.200154 0.000000 2.414201 1.422150 3.512160 2.838735 1.554294 0.000000 2.446336 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13227 0.85956 0.93698 0.90544 1.23351 1.23735 0.99651 0.44948 0.45489 0.25472 1.13225 0.85957 0.93704 0.90116 1.30198 1.19252 0.97740 0.50309 0.42442 0.21527 1.13229 0.85954 0.94048 0.90189 1.22849 1.08576 1.15015 0.45585 0.30017 0.39577 1.13246 0.85924 0.97285 0.85178 1.19193 1.12593 1.08379 0.38538 0.38524 0.21202 1.17444 0.81403 0.74594 0.54710 0.90747 0.91397 0.73437 0.07184 0.16834 0.06155 1.17446 0.81407 0.74588 0.54862 0.88850 0.90869 0.75156 0.07832 0.17039 0.06004 1.17443 0.81411 0.74833 0.52220 0.81535 0.95739 0.78040 0.03906 0.21044 0.02925 1.17422 0.81415 0.72733 0.64649 0.88489 0.89970 0.91903 0.10319 0.14224 0.17812 1.17421 0.81431 0.72857 0.68099 0.93018 0.90280 0.90022 0.25066 0.18637 0.17659 1.17464 0.81396 0.80416 0.45111 0.86748 0.77722 0.84238 0.12788 0.13077 0.05154 0.51629 0.24049 0.51465 0.24905 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0.000000 2.0460290 0.8253657 0.7100569 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= 124 124 124 124 124 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3431 LenP2D= 12186. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.66D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 124 124 124 124 124 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -535.793548711106 -535.878996735704 -0.085448024598 -535.988841119526 -0.109844383822 -535.607395343003 0.381445776522 -535.997768318667 -0.390372975663 -536.037778397685 -0.040010079018 -536.038171533579 -0.000393135895 -536.038215695129 -0.000044161549 -536.038216190001 -0.000000494873 -536.038206824482 0.000009365519 -536.038206911065 -0.000000086583 -536.038206903294 0.000000007770 -536.038206955465 -0.000000052171 -536.038206959158 -0.000000003693 -536.038206959301 -0.000000000143 -536.038206959316 -0.000000000014 -536.038206959314 0.000000000002 -536.038206959 17 5.341288347807e+02 -2.438135141690e+03 7.775665519254e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31101095. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.06114226e-01 -3.84464656e-01 5.20489722e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.006263450 -0.013532856 0.031510067 0.000000713 0.016090081 -0.034462392 0.026895062 0.007686651 0.018731508 0.017163234 -0.019932714 -0.065782343 -0.011469333 0.008831728 -0.003604978 0.001246568 -0.007472236 0.004245125 -0.003833702 0.008048521 -0.010736153 0.001792052 0.006468170 0.019250800 0.004858548 0.004151717 -0.010179637 -0.012464769 0.019540146 0.053937162 0.002538828 0.007368924 -0.003140916 -0.000024048 -0.009096530 0.003029292 -0.005442300 -0.009757539 -0.002829298 -0.002125945 -0.001630292 -0.001088212 -0.002610366 -0.000287087 -0.004288171 -0.003592762 0.000931273 -0.002390242 0.004089206 0.002071986 -0.000610092 -0.002477024 -0.006882230 0.004124257 -0.000037637 -0.000924689 -0.005897414 0.000502664 -0.000075322 0.006314419 0.000881480 -0.006601880 -0.000009454 -0.009627018 -0.004995821 0.003876673 0.065782343 0.014567870 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -536.055558556959 -536.055618872302 -0.000060315343 -536.055616518876 0.000002353426 -536.055619978229 -0.000003459352 -536.055568918656 0.000051059573 -536.055568480018 0.000000438638 -536.055569095115 -0.000000615097 -536.055569090515 0.000000004600 -536.055569108085 -0.000000017571 -536.055569108170 -0.000000000085 -536.055569108179 -0.000000000009 -536.055569108177 0.000000000002 -536.055569108 12 5.335866334623e+02 -2.420083644641e+03 7.688863009989e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31099997. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 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 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 -18.789523 -18.777982 -18.753919 -18.753685 -10.009700 -9.961582 -9.961543 -9.952575 -9.917944 -9.893170 -0.980028 -0.950040 -0.925977 -0.913580 -0.724589 -0.702452 -0.640460 -0.584837 -0.550721 -0.523643 -0.469748 -0.453672 -0.439542 -0.419775 -0.411334 -0.406138 -0.394769 -0.384143 -0.363881 -0.356548 -0.347102 -0.332285 -0.324298 -0.292514 -0.284673 -0.280476 -0.248217 -0.228258 -0.218618 -0.213182 -0.095223 0.021277 0.052321 0.083914 0.086098 0.102933 0.105762 0.111692 0.118252 0.129350 0.134291 0.142963 0.161230 0.169380 0.170755 0.185882 0.192490 0.196573 0.221497 0.224239 0.241382 0.258300 0.280192 0.283820 0.301786 0.314304 0.329577 0.347748 0.352598 0.383450 0.390889 0.395359 0.412061 0.430259 0.440488 0.455496 0.479141 0.498040 0.530347 0.577947 0.625999 0.634360 0.642232 0.682897 0.717118 0.727124 0.791751 0.811424 0.820462 0.823519 0.853210 0.880048 0.900070 0.912249 0.950189 0.958976 0.985245 1.000414 1.033852 1.057766 1.069273 1.084236 1.109450 1.114886 1.120807 1.173014 1.184479 1.284505 1.320711 1.355539 1.606963 1.637433 1.714266 1.757588 22.372531 22.468119 22.541627 22.613287 22.629293 22.643476 41.473466 41.484623 41.528989 41.537568 29.117476 29.118843 29.118301 29.118210 15.957120 15.959756 15.960319 15.958876 15.954549 15.956044 2.640596 2.400897 2.533258 2.654449 1.680161 1.569547 1.615056 1.599918 1.492389 1.550966 1.398430 1.398142 1.488688 1.531522 1.531179 1.770466 1.448134 1.653351 1.680710 1.250584 1.409890 1.509045 1.472671 1.954272 2.127146 2.167400 2.293446 2.254432 2.283015 2.214062 1.981008 1.757732 1.746730 1.574965 1.618005 1.550956 1.269218 1.233239 1.249501 1.596677 1.265295 1.517201 1.653437 1.575313 1.647497 1.375938 1.626175 1.476046 1.694538 1.313502 1.512780 1.918447 1.402929 1.799953 1.604125 1.549933 1.688014 2.192331 1.971764 1.439964 2.017641 1.960941 2.209126 2.279179 2.246553 2.432295 2.196631 2.393326 2.030518 2.123947 2.438672 2.388822 2.398235 2.621006 2.551193 2.378283 2.663819 2.830891 2.756613 2.940526 2.877910 2.954352 3.019231 2.943955 2.818360 2.834093 2.834948 2.838961 2.833544 2.751819 2.838457 2.872237 2.658841 2.703387 2.746688 2.720235 2.732107 3.048749 2.856890 3.098796 4.905381 4.908767 4.908729 4.854700 57.411913 57.410763 57.407382 57.395283 57.373232 57.383105 105.849747 105.848538 105.847569 105.847539 5.335866334623D+02 PT2175.200S 2018-02-22T02:06:14.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O C C C C C C H H H H H H H H H H H H -0.460700 -0.444694 -0.450379 -0.200612 -0.139052 -0.140529 -0.090973 -0.489374 -0.744889 -0.041144 0.243213 0.236298 0.258471 0.257838 0.259704 0.239286 0.239603 0.213860 0.356910 0.360756 0.347973 0.188433 0.00000 -9.96158 -9.96154 -9.95257 -9.91794 -9.89317 -0.98003 -0.95004 -0.92598 -0.91358 -0.72459 -0.70245 -0.64046 -0.58484 -0.55072 -0.52364 -0.46975 -0.45367 -0.43954 -0.41978 -0.41133 -0.40614 -0.39477 -0.38414 -0.36388 -0.35655 -0.34710 -0.33228 -0.32430 -0.29251 -0.28467 -0.28048 -0.24822 -0.22826 -0.21862 -0.21318 -0.09522 0.02128 0.05232 0.08391 0.08610 0.10293 0.10576 0.11169 0.11825 0.12935 0.13429 0.14296 0.16123 0.16938 0.17076 0.18588 0.19249 0.19657 0.22150 0.22424 0.24138 0.25830 0.28019 0.28382 0.30179 0.31430 0.32958 0.34775 0.35260 0.38345 0.39089 0.39536 0.41206 0.43026 0.44049 0.45550 0.47914 0.49804 0.53035 0.57795 0.62600 0.63436 0.64223 0.68290 0.71712 0.72712 0.79175 0.81142 0.82046 0.82352 0.85321 0.88005 0.90007 0.91225 0.95019 0.95898 0.98524 1.00041 1.03385 1.05777 1.06927 1.08424 1.10945 1.11489 1.12081 1.17301 1.18448 1.28451 1.32071 1.35554 1.60696 1.63743 1.71427 1.75759 22.37253 22.46812 22.54163 22.61329 22.62929 22.64348 41.47347 41.48462 41.52899 41.53757 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 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 -18.78952 -18.77798 -18.75392 -18.75369 -10.00970 -9.96158 -9.96154 -9.95257 -9.91794 -9.89317 -0.98003 -0.95004 -0.92598 -0.91358 -0.72459 -0.70245 -0.64046 -0.58484 -0.55072 -0.52364 -0.46975 -0.45367 -0.43954 -0.41978 -0.41133 -0.40614 -0.39477 -0.38414 -0.36388 -0.35655 -0.34710 -0.33228 -0.32430 -0.29251 -0.28467 -0.28048 -0.24822 -0.22826 -0.21862 -0.21318 -0.09522 0.02128 0.05232 0.08391 0.08610 0.10293 0.10576 0.11169 0.11825 0.12935 0.13429 0.14296 0.16123 0.16938 0.17076 0.18588 0.19249 0.19657 0.22150 0.22424 0.24138 0.25830 0.28019 0.28382 0.30179 0.31430 0.32958 0.34775 0.35260 0.38345 0.39089 0.39536 0.41206 0.43026 0.44049 0.45550 0.47914 0.49804 0.53035 0.57795 0.62600 0.63436 0.64223 0.68290 0.71712 0.72712 0.79175 0.81142 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0.97558 0.87695 1.22461 1.11248 1.02568 0.41656 0.34433 0.26767 1.17447 0.81404 0.74478 0.53949 0.89497 0.92658 0.71813 0.04639 0.19089 0.01243 1.17447 0.81408 0.74329 0.55955 0.88603 0.93907 0.71232 0.06581 0.19831 0.01831 1.17450 0.81404 0.74689 0.54253 0.83173 0.87110 0.82359 0.05769 0.17178 0.08928 1.17423 0.81417 0.72820 0.65338 0.87399 0.88427 0.94102 0.09311 0.11789 0.20873 1.17422 0.81436 0.72504 0.69294 0.93221 0.91921 0.87385 0.23166 0.21751 0.14695 1.17474 0.81398 0.80456 0.46692 0.87991 0.79135 0.77091 0.13401 0.09822 0.08414 0.51442 0.27942 0.51774 0.25260 0.51634 0.25108 0.50055 0.24397 0.49725 0.21568 0.50140 0.21276 0.50869 0.26015 0.50826 0.29466 0.46851 0.16316 0.47109 0.17224 0.48595 0.16836 0.51135 0.30151 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O C C C C C C H H H H H H H H H H H H -0.490987 -0.456066 -0.467956 -0.235587 -0.062180 -0.111254 -0.123121 -0.488990 -0.727948 -0.018755 0.206152 0.229657 0.232571 0.255482 0.287066 0.285843 0.231160 0.197077 0.368338 0.356664 0.345691 0.187145 0.00000 -4.84884835e-02 -1.71042901e-01 2.45297489e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1232 -0.4347 0.6235 0.7700 -55.3998 -59.0796 -67.7635 -7.1272 -7.1357 1.0201 5.3479 1.6680 -7.0159 -7.1272 -7.1357 1.0201 -57.4127 1.7911 9.5114 6.1525 1.2746 2.2713 -10.3448 -4.9540 13.2011 2.3820 -1369.0985 -239.2924 -478.6575 -8.8267 -110.6840 2.0378 13.5750 -25.0107 19.8492 -248.3065 -330.8601 -134.7207 -13.0037 -13.3311 6.7098 0 -536.0555691 5.33E-9 8.289E-5 3.9760125,1.2401327,-5.2161452,-5.2989338,-5.3052325,0.758433 C01 [X(C6H12O4)] -0.0484885 -0.1710429 0.2452975 @ 0.000062529 -0.000053712 -0.000273537 0.000085107 0.000042117 -0.000064551 0.000294488 -0.000013614 0.000141441 0.000034226 -0.000046976 -0.000096797 0.000007600 -0.000048716 0.000310786 -0.000011919 0.000034228 0.000146124 -0.000174937 -0.000035097 -0.000123436 0.000004138 0.000059259 0.000062776 0.000002311 0.000032662 0.000020701 -0.000037862 0.000037748 0.000072890 0.000003860 -0.000009751 -0.000010498 -0.000061506 0.000041705 -0.000035017 0.000024249 -0.000038278 0.000041196 -0.000020107 -0.000005730 -0.000030787 -0.000031703 -0.000046146 -0.000068353 -0.000014538 0.000009570 0.000010438 0.000052151 0.000020923 0.000015039 0.000001792 0.000028209 -0.000010565 -0.000116878 0.000032380 -0.000078675 -0.000041691 0.000007288 0.000003980 -0.000046207 -0.000017121 -0.000044884 -0.000015100 -0.000030948 0.000011729 136.0618 AuxInfo=1/0/N:9,8,10,7,6,5,4,3,2,1/CRV:3.3,7.1/rA:22OOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s6;s7;s4s8;s5;s6;s7;s8;s8;s9;s9;s9;s1;s2;s3;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000258531 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.0618 0 1 AuxInfo=1/0/N:9,8,10,7,6,5,4,3,2,1/CRV:3.3,7.1/rA:22OOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s6;s7;s4s8;s5;s6;s7;s8;s8;s9;s9;s9;s1;s2;s3;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19624.inp" -scrdir="/scratch/" chk=000258531-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 000258531 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 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 1 1 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 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| 0.000416 0.000123 0.076706 0.030156 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.517373e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 581.5551298851 124 288 124 40 40 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 22 22 22 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 0 136.0618 AuxInfo=1/0/N:9,8,10,7,6,5,4,3,2,1/CRV:3.3,7.1/rA:22OOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s6;s7;s4s8;s5;s6;s7;s8;s8;s9;s9;s9;s1;s2;s3;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.738787 0.000000 2.656856 4.552097 0.000000 4.026823 2.806903 5.560715 0.000000 1.471545 2.500984 2.451074 3.314925 0.000000 2.420353 1.470288 3.837135 2.908688 1.552108 0.000000 2.453012 3.139167 1.496029 4.647286 1.553461 2.599390 0.000000 2.773979 2.494605 4.940940 2.460072 2.560418 1.546215 3.947401 0.000000 3.836282 3.131808 2.498542 4.873304 2.597861 3.304557 1.529993 4.758786 0.000000 3.537730 2.987660 5.580683 1.262252 3.203749 2.574862 4.694068 1.512739 5.263156 0.000000 2.127013 2.713125 2.832393 2.750708 1.114011 2.193311 2.185596 2.905383 2.751600 2.988561 0.000000 2.746414 2.055691 3.978712 3.966531 2.168201 1.104775 2.725378 2.168350 3.544079 3.494805 3.085627 0.000000 2.757010 3.406176 2.050546 5.298809 2.177717 2.756844 1.104979 4.123321 2.186717 5.156629 3.089780 2.421419 0.000000 3.737958 2.810807 5.851097 3.081555 3.513266 2.190069 4.745110 1.111484 5.469076 2.121703 3.936375 2.435474 4.740638 0.000000 2.323577 3.441555 4.841061 3.225227 2.730160 2.182760 4.116680 1.106834 5.205880 2.142907 3.196390 2.554444 4.218039 1.779332 0.000000 4.228933 2.414733 3.450471 4.577252 2.845803 3.002798 2.169182 4.480163 1.102862 4.998518 3.039039 3.207281 2.557819 5.017423 5.119401 0.000000 4.618881 4.094002 2.748028 5.975976 3.545610 4.262667 2.177820 5.757948 1.104037 6.348658 3.782841 4.308490 2.509438 6.421760 6.145509 1.801993 0.000000 4.109865 3.481703 2.787038 4.628438 2.868079 3.750286 2.186939 5.033873 1.108899 5.226782 2.572151 4.254001 3.109657 5.846794 5.505201 1.782242 1.797063 0.000000 0.999627 4.440087 2.000922 4.819885 1.982124 3.232006 2.371215 3.764815 3.801736 4.458241 2.524484 3.453613 2.705630 4.721767 3.301612 4.425801 4.413654 4.047618 0.000000 3.970530 0.998898 4.864262 2.002394 2.736335 1.994681 3.586509 2.598990 3.468487 2.539077 2.540586 2.868731 4.089055 3.038092 3.596332 2.854078 4.509230 3.502352 4.684618 0.000000 3.230413 4.851941 0.991579 5.586765 2.860077 4.326500 2.041496 5.397804 2.527080 5.797799 2.859534 4.654966 2.853784 6.370849 5.377802 3.578122 2.761266 2.421268 2.599099 4.995466 0.000000 4.164596 4.075773 6.426359 2.058739 4.133464 3.570790 5.668825 2.237091 6.332842 1.117675 3.908153 4.386809 6.104548 2.599751 2.487432 6.109559 7.414673 6.262615 5.074593 3.624000 6.643428 0.000000 C6H12O4 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 0 136.0618 AuxInfo=1/0/N:9,8,10,7,6,5,4,3,2,1/CRV:3.3,7.1/rA:22OOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s6;s7;s4s8;s5;s6;s7;s8;s8;s9;s9;s9;s1;s2;s3;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.0460291 0.8253656 0.7100568 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= 3570 NPrTT= 18012 LenC2= 3431 LenP2D= 12186. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.66D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 124 124 124 124 124 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -535.821703272934 -535.900482025270 -0.078778752336 -535.988970992458 -0.088488967188 -535.402830457718 0.586140534739 -535.989798094971 -0.586967637253 -536.055170042092 -0.065371947120 -536.055291679367 -0.000121637275 -536.055446178614 -0.000154499248 -536.055450178897 -0.000004000282 -536.055589115611 -0.000138936714 -536.055589031754 0.000000083857 -536.055589214532 -0.000000182778 -536.055589234089 -0.000000019557 -536.055589246829 -0.000000012740 -536.055589247124 -0.000000000295 -536.055589247131 -0.000000000007 -536.055589247132 -0.000000000001 -536.055589247 17 5.335866046859e+02 -2.420083587611e+03 7.688862637932e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31100205. IVT= 66418 IEndB= 66418 NGot= 939524096 MDV= 909422554 LenX= 909422554 LenY= 909406737 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= 7750 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31098311. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.87D-15 1.45D-09 XBig12= 7.98D+01 2.92D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.87D-15 1.45D-09 XBig12= 2.50D+01 9.15D-01. 66 vectors produced by pass 2 Test12= 4.87D-15 1.45D-09 XBig12= 5.25D-02 2.49D-02. 66 vectors produced by pass 3 Test12= 4.87D-15 1.45D-09 XBig12= 1.22D-05 3.49D-04. 36 vectors produced by pass 4 Test12= 4.87D-15 1.45D-09 XBig12= 6.92D-10 2.47D-06. 3 vectors produced by pass 5 Test12= 4.87D-15 1.45D-09 XBig12= 3.07D-14 1.90D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 303 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 84.206 -4.440 76.429 -1.302 4.400 69.251 115.231 -3.009 133.913 -2.431 17.255 124.456 (Enter /mnt/data/applications/G09/g09/l716.exe) PT632.800S 2018-02-22T02:09:01.000+01:00 -18.78952 -18.77798 -18.75392 -18.75369 -10.00970 -9.96158 -9.96155 -9.95257 -9.91795 -9.89316 -0.98003 -0.95004 -0.92598 -0.91358 -0.72459 -0.70245 -0.64046 -0.58484 -0.55072 -0.52364 -0.46975 -0.45368 -0.43954 -0.41978 -0.41133 -0.40614 -0.39477 -0.38414 -0.36389 -0.35655 -0.34710 -0.33228 -0.32430 -0.29251 -0.28467 -0.28048 -0.24822 -0.22826 -0.21862 -0.21318 -0.09522 0.02128 0.05233 0.08392 0.08611 0.10293 0.10576 0.11169 0.11825 0.12935 0.13429 0.14297 0.16123 0.16938 0.17075 0.18588 0.19249 0.19658 0.22150 0.22424 0.24139 0.25830 0.28019 0.28382 0.30179 0.31431 0.32959 0.34776 0.35260 0.38345 0.39089 0.39535 0.41209 0.43026 0.44051 0.45551 0.47913 0.49802 0.53035 0.57795 0.62600 0.63436 0.64223 0.68290 0.71712 0.72712 0.79175 0.81142 0.82046 0.82352 0.85321 0.88005 0.90007 0.91224 0.95020 0.95896 0.98525 1.00042 1.03386 1.05777 1.06926 1.08423 1.10946 1.11489 1.12081 1.17301 1.18448 1.28450 1.32071 1.35553 1.60696 1.63744 1.71426 1.75758 22.37253 22.46812 22.54162 22.61328 22.62929 22.64347 41.47346 41.48462 41.52898 41.53757 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 22 O O O O C C C C C C H H H H H H H H H H H H -0.490976 -0.456085 -0.467946 -0.235577 -0.062354 -0.111194 -0.122886 -0.488993 -0.728044 -0.018774 0.206164 0.229641 0.232524 0.255491 0.287059 0.285860 0.231161 0.197074 0.368348 0.356664 0.345692 0.187151 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O O C C C C C C -0.122628 -0.099422 -0.122254 -0.235577 0.143810 0.118448 0.109639 0.053557 -0.013949 0.168377 0.00000 9.21994727e-03 -2.68186655e-01 1.40611682e-01 8.42059542e+01 -4.44031991e+00 7.64288056e+01 -1.30243992e+00 4.40032433e+00 6.92512745e+01 -7.9162 -0.0006 0.0008 0.0012 4.7921 12.0102 42.3434 70.6662 96.9351 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 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