Gaussian 09 GINC-KIMIK2025 CBGUSER 000034742 EM64L-G09RevD.01 8-May-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 92.0523 0 1 AuxInfo=1/0/N:7,5,6,4,3,2,1/rA:17OOCCCCCHHHHHHHHHH/rB:;s2;s1s3;s3;s1s5;s4;s3;s4;s5;s5;s6;s6;s7;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29949.inp" -scrdir="/scratch/" chk=000034742.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000034742 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 4 6 3 17 4 5 8 7 9 6 10 11 12 13 14 15 16 1.4397 1.4353 1.4225 0.9724 1.5228 1.5108 1.0938 1.5177 1.0971 1.5175 1.0962 1.0935 1.0951 1.0937 1.0938 1.0953 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 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 4 3 2 2 2 4 4 5 1 1 1 3 3 7 3 3 3 6 6 10 1 1 1 5 5 12 4 4 4 14 14 15 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 17 4 5 8 5 8 8 3 7 9 7 9 9 6 10 11 10 11 11 5 12 13 12 13 13 14 15 16 15 16 16 108.523 107.4187 110.9697 109.5925 108.4399 101.4574 112.577 113.6877 105.999 109.3841 106.4914 115.4845 109.5893 109.4783 102.1672 109.9153 114.4937 109.5163 111.7563 108.8013 107.1737 107.6854 109.6511 111.2962 112.416 108.5025 111.2467 111.5049 110.1109 109.0275 108.5535 106.2302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 4 4 4 17 17 17 2 2 2 5 5 5 8 8 8 2 2 2 4 4 4 8 8 8 1 1 1 3 3 3 9 9 9 3 3 3 10 10 10 11 11 11 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 4 4 4 6 6 6 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 3 7 9 5 12 13 4 5 8 1 7 9 1 7 9 1 7 9 6 10 11 6 10 11 6 10 11 14 15 16 14 15 16 14 15 16 1 12 13 1 12 13 1 12 13 17.307 142.4336 -99.3491 6.9397 -112.8975 129.2271 -175.6793 -64.4429 60.182 82.0591 -39.2165 -163.3906 -34.3062 -155.5817 80.2441 -156.1909 82.5335 -41.6407 -80.2886 163.5051 40.7026 37.0813 -79.1251 158.0724 158.1917 41.9853 -80.8172 -177.4311 -55.482 62.1758 -57.9997 63.9494 -178.3929 66.2324 -171.8185 -54.1608 -28.2462 89.2532 -148.7927 88.2488 -154.2518 -32.2977 -151.1134 -33.614 88.34 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 102 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1953 NPrTT= 9768 LenC2= 1934 LenP2D= 7391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 3.91D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00218 0.00706 0.01333 0.03010 0.03445 0.04321 0.04843 0.05289 0.05581 0.05647 0.05840 0.05982 0.06288 0.06781 0.07101 0.08046 0.08422 0.10881 0.11309 0.12202 0.15817 0.15911 0.16001 0.16066 0.16901 0.19240 0.23814 0.27828 0.30453 0.30885 0.31021 0.34004 0.34113 0.34135 0.34218 0.34239 0.34296 0.34411 0.34492 0.34817 0.35577 0.38713 0.42722 0.52783 RFO step: Lambda=-2.35714640D-07. 1 2 3 0.00157710 0.00000163 0.00000000 0.00001383 0.00001375 0.00001375 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 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 2.82955 2.79789 2.78390 1.87101 2.93019 2.92662 2.09541 2.89047 2.09841 2.91462 2.09053 2.08764 2.09447 2.08475 2.08979 2.07943 2.08547 1.89453 1.89896 1.88806 1.94423 1.92503 1.79039 1.94165 1.96926 1.84876 1.91423 1.86087 2.02510 1.88403 1.92284 1.77482 1.91196 1.97128 1.92680 1.98055 1.89585 1.83232 1.91220 1.87866 1.93537 1.98522 1.91658 1.93049 1.92642 1.91017 1.89257 1.89515 1.90859 0.05951 2.25728 -1.94427 0.37560 -1.70362 2.49619 -3.06724 -1.11214 1.08874 1.59139 -0.53688 -2.70394 -0.46499 -2.59325 1.52288 -2.57485 1.58007 -0.58699 -1.33884 2.90550 0.78982 0.67729 -1.36155 2.80595 2.76805 0.72921 -1.38647 3.03031 -1.15837 0.94301 -1.15969 0.93481 3.03619 0.98717 3.08168 -1.10013 -0.65589 1.40774 -2.70518 1.37214 -2.84742 -0.67715 -2.77813 -0.71450 1.45577 0.00011 0.00023 0.00008 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00007 -0.00003 0.00003 -0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00008 0.00001 0.00002 -0.00004 0.00000 0.00003 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00004 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00004 -0.00002 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00004 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00002 0.00000 0.00039 0.00017 0.00017 0.00024 -0.00004 0.00001 -0.00001 0.00007 0.00004 -0.00004 0.00003 -0.00010 0.00003 0.00008 -0.00005 -0.00010 0.00009 -0.00042 0.00003 0.00003 0.00007 0.00017 -0.00001 -0.00027 -0.00006 -0.00033 0.00013 0.00001 -0.00015 0.00039 0.00041 -0.00013 -0.00047 0.00025 -0.00013 0.00008 0.00041 -0.00031 -0.00006 0.00011 -0.00039 0.00022 -0.00021 -0.00039 0.00025 -0.00030 0.00011 0.00055 0.00200 0.00177 0.00214 -0.00262 -0.00283 -0.00289 -0.00068 -0.00045 -0.00074 -0.00047 -0.00001 -0.00042 -0.00060 -0.00014 -0.00054 -0.00037 0.00009 -0.00032 -0.00108 -0.00152 -0.00122 -0.00093 -0.00137 -0.00108 -0.00097 -0.00141 -0.00112 0.00256 0.00180 0.00240 0.00224 0.00148 0.00208 0.00237 0.00161 0.00221 0.00217 0.00210 0.00219 0.00234 0.00228 0.00236 0.00254 0.00248 0.00256 0.00024 0.00034 0.00012 -0.00008 -0.00019 -0.00001 0.00000 -0.00005 -0.00005 -0.00015 -0.00006 0.00006 -0.00007 0.00002 -0.00005 0.00004 0.00003 -0.00016 0.00034 0.00005 -0.00010 -0.00014 0.00009 0.00002 0.00010 0.00018 -0.00001 -0.00020 0.00001 0.00021 -0.00019 0.00022 0.00019 0.00000 -0.00014 -0.00007 -0.00017 0.00000 -0.00038 -0.00019 0.00014 0.00040 -0.00002 0.00025 0.00005 -0.00006 0.00004 0.00007 -0.00036 -0.00044 -0.00031 -0.00067 0.00013 0.00016 0.00051 -0.00195 -0.00186 -0.00192 0.00053 0.00040 0.00048 0.00058 0.00045 0.00053 0.00040 0.00027 0.00035 -0.00048 -0.00051 -0.00042 -0.00042 -0.00045 -0.00037 -0.00029 -0.00032 -0.00024 0.00082 0.00106 0.00062 0.00105 0.00130 0.00085 0.00118 0.00143 0.00098 0.00019 -0.00019 0.00020 0.00046 0.00008 0.00048 0.00008 -0.00030 0.00009 0.00024 0.00074 0.00029 0.00009 0.00005 -0.00006 0.00001 -0.00006 0.00001 -0.00011 -0.00010 0.00009 -0.00017 0.00005 0.00003 -0.00001 -0.00007 0.00001 -0.00008 0.00008 -0.00009 -0.00007 0.00029 0.00000 -0.00018 0.00015 -0.00035 -0.00008 0.00001 0.00005 0.00021 0.00065 0.00007 -0.00048 0.00011 -0.00022 -0.00009 0.00046 -0.00070 -0.00027 0.00024 0.00000 0.00021 0.00004 -0.00033 0.00020 -0.00026 0.00017 0.00019 0.00156 0.00146 0.00147 -0.00249 -0.00268 -0.00237 -0.00264 -0.00230 -0.00265 0.00006 0.00039 0.00007 -0.00002 0.00032 -0.00001 0.00002 0.00036 0.00003 -0.00155 -0.00203 -0.00165 -0.00134 -0.00182 -0.00144 -0.00125 -0.00173 -0.00135 0.00337 0.00285 0.00300 0.00330 0.00279 0.00294 0.00355 0.00303 0.00319 0.00235 0.00191 0.00238 0.00281 0.00237 0.00284 0.00262 0.00218 0.00265 2.82979 2.79862 2.78418 1.87110 2.93024 2.92656 2.09542 2.89041 2.09842 2.91451 2.09043 2.08772 2.09430 2.08480 2.08981 2.07942 2.08539 1.89454 1.89888 1.88814 1.94415 1.92496 1.79069 1.94165 1.96908 1.84891 1.91387 1.86080 2.02511 1.88408 1.92305 1.77548 1.91202 1.97080 1.92691 1.98033 1.89576 1.83279 1.91149 1.87839 1.93561 1.98522 1.91679 1.93053 1.92608 1.91037 1.89231 1.89532 1.90878 0.06108 2.25874 -1.94280 0.37311 -1.70630 2.49381 -3.06988 -1.11444 1.08609 1.59144 -0.53649 -2.70387 -0.46500 -2.59294 1.52287 -2.57482 1.58043 -0.58695 -1.34039 2.90347 0.78817 0.67595 -1.36337 2.80451 2.76680 0.72748 -1.38782 3.03368 -1.15552 0.94601 -1.15639 0.93760 3.03913 0.99072 3.08471 -1.09694 -0.65354 1.40965 -2.70280 1.37495 -2.84506 -0.67432 -2.77551 -0.71232 1.45842 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000226 0.000033 0.004822 0.001577 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.992311e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 4 6 3 17 4 5 8 7 9 6 10 11 12 13 14 15 16 1.4973 1.4806 1.4732 0.9901 1.5506 1.5487 1.1088 1.5296 1.1104 1.5423 1.1063 1.1047 1.1083 1.1032 1.1059 1.1004 1.1036 -DE/DX = 0.0001|-DE/DX = 0.0002|-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 = -0.0001|-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 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 4 3 2 2 2 4 4 5 1 1 1 3 3 7 3 3 3 6 6 10 1 1 1 5 5 12 4 4 4 14 14 15 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 6 17 4 5 8 5 8 8 3 7 9 7 9 9 6 10 11 10 11 11 5 12 13 12 13 13 14 15 16 15 16 16 108.5485 108.8024 108.178 111.3964 110.2961 102.5819 111.2484 112.8302 105.9259 109.677 106.6202 116.0298 107.9471 110.1705 101.6899 109.5471 112.9458 110.3975 113.4772 108.6242 104.9844 109.5607 107.6395 110.8883 113.7445 109.8121 110.6089 110.3757 109.4449 108.4364 108.5841 109.3544 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 6 4 4 4 17 17 17 2 2 2 5 5 5 8 8 8 2 2 2 4 4 4 8 8 8 1 1 1 3 3 3 9 9 9 3 3 3 10 10 10 11 11 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 4 4 4 6 6 6 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 3 7 9 5 12 13 4 5 8 1 7 9 1 7 9 1 7 9 6 10 11 6 10 11 6 10 11 14 15 16 14 15 16 14 15 16 1 12 13 1 12 13 1 12 3.4098 129.3326 -111.3985 21.5205 -97.6104 143.0211 -175.7399 -63.7212 62.3803 91.1797 -30.761 -154.9241 -26.6417 -148.5825 87.2544 -147.5279 90.5313 -33.6318 -76.7101 166.473 45.2532 38.8058 -78.0112 160.769 158.5979 41.7809 -79.4389 173.6239 -66.3697 54.0305 -66.4456 53.5608 173.9611 56.5606 176.567 -63.0327 -37.5795 80.6574 -154.9953 78.6178 -163.1453 -38.798 -159.1749 -40.938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:7,5,6,4,3,2,1/rA:17OOCCCCCHHHHHHHHHH/rB:;s2;s1s3;s3;s1s5;s4;s3;s4;s5;s5;s6;s6;s7;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.011640 0.000000 2.366435 1.422486 0.000000 1.439683 2.427489 1.522773 0.000000 2.376829 2.397352 1.510802 2.348477 0.000000 1.435310 2.941275 2.356245 2.333608 1.517538 0.000000 2.413853 2.833745 2.571233 1.517745 3.727479 3.570441 0.000000 3.311545 2.050427 1.093828 2.189582 2.192445 3.334136 3.045573 0.000000 2.042834 3.350009 2.154725 1.097140 2.746168 2.880175 2.148900 2.422156 0.000000 2.861184 3.329014 2.147684 2.736942 1.096232 2.148527 4.227718 2.435207 2.688386 0.000000 3.295133 2.592982 2.201882 3.333290 1.093544 2.174621 4.584653 2.730000 3.812413 1.780524 0.000000 2.052884 2.909760 2.858717 3.002094 2.170087 1.095092 3.943921 3.909825 3.771861 3.035287 2.394108 0.000000 2.076559 4.013136 3.291460 3.132492 2.182863 1.093694 4.423753 4.153058 3.392890 2.370132 2.733047 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0.00012 0.00003 0.00007 -0.00012 0.00005 0.09816 -0.09587 -0.07672 -0.03279 0.05197 0.12109 0.07815 0.12034 0.08686 -0.09289 -0.07005 0.01722 -0.01326 0.07510 0.05495 -0.00678 0.00839 0.08659 0.07998 0.00058 0.02071 0.13803 -0.02322 -0.03394 -0.01092 0.03114 0.05013 0.00389 -0.04542 -0.03515 -0.06781 0.01207 0.00256 -0.06519 -0.03459 -0.02001 -0.01804 0.04621 0.04152 -0.00356 -0.04774 -0.01276 0.02823 0.02271 0.04050 -0.04085 -0.03426 -0.13082 0.00429 -0.06867 -0.07880 -0.01128 -0.11303 -0.38470 0.11757 -0.02414 -0.44356 0.12659 0.22494 0.51443 0.26130 -0.29795 -0.18818 -0.68257 0.13138 -0.36468 0.10293 0.13829 0.30660 -0.22977 -0.32339 0.28400 -0.42000 0.12132 -0.59635 -0.01402 -0.00196 0.00125 0.00367 0.00249 0.00674 -0.02555 0.00134 0.00067 -0.00023 0.00052 0.00140 -0.00017 -0.00050 0.00060 0.00296 -0.01167 -0.02325 -0.01635 0.02483 0.06559 0.03751 0.07936 0.05376 -0.06573 -0.06459 -0.00635 -0.00211 0.05698 0.01610 -0.01440 0.02452 0.04422 0.07971 -0.01253 0.02659 1.11064 -0.45425 -0.09851 0.06150 0.36047 0.69452 0.09110 -0.37055 -0.07586 -0.61762 0.32168 0.17419 -0.42944 -0.39447 -0.35947 -0.27120 0.47165 0.14452 0.24633 -0.17057 -0.07702 -0.12313 0.12879 0.40045 -0.09787 -0.31619 0.00238 0.18032 0.00111 0.50715 0.33517 -0.38656 0.01280 -0.03922 0.09672 1.45607 0.45608 -0.53726 -0.95111 -0.72295 0.34419 -0.06668 0.45846 -0.85420 -0.02500 0.13571 -0.11262 -0.27908 -0.07188 -0.03043 0.24403 -0.25844 -0.16238 0.17927 0.27811 -0.03704 0.05067 0.04021 0.01854 0.00028 -0.02423 0.01043 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13231 0.85941 0.94387 0.88696 0.99193 1.18554 1.26702 0.19216 0.38553 0.39045 1.13227 0.85953 0.94086 0.91009 1.23852 1.09574 1.13547 0.44229 0.29774 0.37465 1.17437 0.81410 0.74785 0.52868 0.89680 0.88886 0.80170 0.05996 0.15612 0.08054 1.17440 0.81406 0.75021 0.50535 0.87693 0.80901 0.88847 0.00348 0.07677 0.11137 1.17423 0.81416 0.73064 0.59661 0.89163 0.89294 0.91870 0.12532 0.15700 0.23051 1.17435 0.81422 0.74823 0.57386 0.75851 0.90253 0.95711 0.07191 0.12863 0.15604 1.17419 0.81431 0.72907 0.67348 0.87026 0.93125 0.93436 0.14181 0.20402 0.23886 0.52459 0.24335 0.52394 0.27314 0.51671 0.26041 0.51636 0.24401 0.52118 0.26895 0.52252 0.26359 0.51339 0.28111 0.50896 0.23478 0.51347 0.26168 0.49936 0.15840 -1.9942 -2.2312 1.9123 3.5513 -39.8276 -42.8956 -43.1447 2.1304 1.7286 0.2429 2.1284 -0.9397 -1.1887 2.1304 1.7286 0.2429 -3.4650 -18.2457 -0.5849 -9.2332 2.8995 -1.6659 -1.7292 0.8423 0.1207 -2.3212 -470.9824 -274.8641 -127.0221 -1.6940 1.1099 11.7878 12.1067 -0.6985 1.3038 -120.4537 -99.3962 -71.7090 0.9017 7.6138 -1.0303 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:7,5,6,4,3,2,1/rA:17OOCCCCCHHHHHHHHHH/rB:;s2;s1s3;s3;s1s5;s4;s3;s4;s5;s5;s6;s6;s7;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.158580 0.000000 2.433205 1.473174 0.000000 1.497331 2.449458 1.550592 0.000000 2.398294 2.496676 1.548702 2.418478 0.000000 1.480578 2.993930 2.396929 2.417549 1.542349 0.000000 2.474660 2.780632 2.612574 1.529571 3.777420 3.574122 0.000000 3.352199 2.129087 1.108842 2.209095 2.227243 3.383860 3.141199 0.000000 2.103852 3.359610 2.167604 1.110429 2.867246 3.068839 2.178065 2.373030 0.000000 2.806215 3.432502 2.183748 2.795339 1.106262 2.189067 4.298557 2.461793 2.811248 0.000000 3.372816 2.699285 2.225518 3.406133 1.104729 2.226402 4.628302 2.739443 3.919865 1.795783 0.000000 2.125882 2.839870 2.816175 2.986302 2.196880 1.108348 3.789464 3.889303 3.865176 3.098285 2.483323 0.000000 2.097398 4.080173 3.374496 3.279396 2.228488 1.103202 4.484842 4.254130 3.699545 2.467750 2.774942 1.809516 0.000000 3.439602 3.068967 2.935357 2.180207 4.334743 4.450010 1.105868 3.089584 2.503335 4.768535 5.126918 4.702924 5.391182 0.000000 2.779794 2.431937 2.832398 2.173128 3.934704 3.601388 1.100388 3.533220 3.093024 4.686244 4.603790 3.482853 4.587488 1.789827 0.000000 2.666954 3.821246 3.542746 2.163644 4.498682 4.018456 1.103581 4.085766 2.526520 4.907871 5.436256 4.283278 4.757738 1.794079 1.798236 0.000000 3.946079 0.990097 2.022561 3.314063 2.705139 3.469648 3.756510 2.407326 4.126805 3.628494 2.506229 3.240443 4.481579 3.943768 3.385371 4.807882 0.000000 3.4461681 2.7966358 1.9158958 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= 90 90 90 90 90 MxSgAt= 17 MxSgA2= 17. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1953 NPrTT= 9768 LenC2= 1934 LenP2D= 7356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 4.30D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 90 90 90 90 90 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -346.338632435390 -346.375749322244 -0.037116886854 -346.498835907992 -0.123086585748 -346.505247554882 -0.006411646890 -346.507292506596 -0.002044951714 -346.507342826056 -0.000050319460 -346.507348901402 -0.000006075346 -346.507428037232 -0.000079135830 -346.507428235134 -0.000000197902 -346.507428235448 -0.000000000314 -346.507428265763 -0.000000030315 -346.507428266662 -0.000000000899 -346.507428266694 -0.000000000032 -346.507428266700 -0.000000000006 -346.507428266695 0.000000000005 -346.507428267 15 3.454468369821e+02 -1.490940174766e+03 4.589464935799e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9353519. IVT= 43964 IEndB= 43964 NGot= 939524096 MDV= 931093573 LenX= 931093573 LenY= 931085032 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.84588904e-01 -8.77812927e-01 7.52346062e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.007271594 0.022970324 -0.010013165 0.019404699 -0.003435614 -0.027091374 -0.002259472 -0.003257445 0.017418965 0.021969537 -0.006146610 0.003280030 -0.015592087 0.003615574 0.011372996 -0.019299007 0.005553234 -0.014378217 0.004618163 0.003541122 -0.004168678 0.001984995 -0.000717993 0.012659059 0.001312132 -0.003159470 0.012109971 -0.002980518 -0.000031903 0.006633195 -0.003795820 -0.005815101 -0.000278940 -0.003288908 -0.002330244 -0.008186731 -0.004813749 0.006363230 0.001734039 0.003588906 -0.004929860 0.003379299 -0.003236391 -0.004682383 -0.003059666 0.002587341 0.005497027 0.002900022 -0.007471416 -0.013033889 -0.004310804 0.027091374 0.009553112 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -346.516736503096 -346.516893453489 -0.000156950393 -346.516894608917 -0.000001155428 -346.516895008463 -0.000000399545 -346.516950105065 -0.000055096602 -346.516950211813 -0.000000106748 -346.516950265874 -0.000000054061 -346.516950306991 -0.000000041116 -346.516950308322 -0.000000001331 -346.516950308350 -0.000000000028 -346.516950308354 -0.000000000003 -346.516950308 11 3.448476416951e+02 -1.477503627053e+03 4.526843559347e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9352811. IVT= 43964 IEndB= 43964 NGot= 939524096 MDV= 931093573 LenX= 931093573 LenY= 931085032 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= 4095 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 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 -18.763850 -18.744251 -9.958623 -9.942937 -9.934369 -9.906838 -9.871045 -0.938056 -0.911580 -0.705709 -0.688438 -0.601911 -0.542661 -0.505743 -0.469799 -0.432255 -0.420938 -0.378625 -0.377502 -0.340465 -0.334982 -0.329524 -0.315274 -0.294650 -0.281422 -0.254752 -0.225519 -0.186826 0.034003 0.072994 0.084098 0.096187 0.111925 0.116832 0.132543 0.143625 0.153808 0.170339 0.176604 0.195871 0.203983 0.205595 0.219108 0.227855 0.241863 0.268073 0.281233 0.302248 0.333164 0.338971 0.349142 0.366926 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71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13244 0.85933 0.95030 0.90626 0.99657 1.12381 1.27450 0.23146 0.37884 0.40913 1.13236 0.85947 0.94423 0.92661 1.21909 1.09930 1.11627 0.45134 0.32245 0.38429 1.17449 0.81410 0.74491 0.56363 0.87905 0.87107 0.78249 0.06263 0.15816 0.08093 1.17450 0.81406 0.74891 0.53004 0.85651 0.77444 0.89874 0.00892 0.07184 0.12905 1.17431 0.81420 0.72985 0.61636 0.87494 0.88239 0.90904 0.12899 0.14728 0.21519 1.17444 0.81424 0.74789 0.60307 0.75666 0.88627 0.93320 0.08762 0.12595 0.14529 1.17423 0.81434 0.72877 0.67917 0.86398 0.92825 0.92663 0.14262 0.20668 0.22658 0.51717 0.25991 0.51805 0.28279 0.51134 0.26724 0.51146 0.25975 0.51426 0.28309 0.51664 0.26589 0.50876 0.29100 0.50673 0.23535 0.50901 0.26651 0.49024 0.16985 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O C C C C C H H H H H H H H H H -0.262635 -0.455412 -0.131461 -0.007011 -0.492551 -0.274624 -0.691247 0.222918 0.199160 0.221417 0.228782 0.202649 0.217467 0.200236 0.257918 0.224482 0.339912 0.00000 -7.86922920e-01 -9.80241489e-01 5.76496437e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0002 -2.4915 1.4653 3.5150 -39.8715 -43.7257 -42.3904 2.1144 1.9197 -0.1374 2.1244 -1.7298 -0.3945 2.1144 1.9197 -0.1374 -3.8148 -21.3716 -3.6858 -9.1571 3.2108 -1.9100 -1.5747 -0.7120 -3.6519 -2.0226 -478.4740 -290.1266 -131.4337 -0.5639 4.1016 13.6574 9.4156 1.6437 -0.8840 -123.0612 -102.3288 -73.1369 -0.4984 8.4337 0.3603 0 -346.5169503 8.465E-9 7.756E-5 1.5794026,-1.2860649,-0.2933376,1.5720408,1.4272308,-0.1021452 C01 [X(C5H10O2)] -0.7869229 -0.9802415 0.5764964 @ 0.000186417 0.000213349 -0.000044071 -0.000033204 -0.000017274 -0.000084104 -0.000006762 0.000067958 0.000098257 0.000056733 -0.000162478 0.000069518 0.000078220 0.000071600 -0.000041667 -0.000310251 -0.000202427 -0.000006657 0.000002398 0.000047746 0.000029424 -0.000018704 -0.000008913 -0.000012554 -0.000012384 0.000027112 -0.000010978 -0.000018973 -0.000024739 -0.000037972 -0.000005295 -0.000033393 -0.000026965 0.000040321 0.000031771 0.000036277 0.000021715 0.000025094 0.000015794 -0.000001873 -0.000010088 -0.000013331 -0.000000639 0.000012364 0.000007710 -0.000005713 -0.000003350 0.000012834 0.000027994 -0.000034333 0.000008487 92.0523 AuxInfo=1/0/N:7,5,6,4,3,2,1/rA:17OOCCCCCHHHHHHHHHH/rB:;s2;s1s3;s3;s1s5;s4;s3;s4;s5;s5;s6;s6;s7;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000034742 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 92.0523 0 1 AuxInfo=1/0/N:7,5,6,4,3,2,1/rA:17OOCCCCCHHHHHHHHHH/rB:;s2;s1s3;s3;s1s5;s4;s3;s4;s5;s5;s6;s6;s7;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30455.inp" -scrdir="/scratch/" chk=000034742-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 000034742 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 (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| 0.000211 0.000066 0.020462 0.007689 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.015377e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 333.4546700867 90 208 90 28 28 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:7,5,6,4,3,2,1/rA:17OOCCCCCHHHHHHHHHH/rB:;s2;s1s3;s3;s1s5;s4;s3;s4;s5;s5;s6;s6;s7;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.158581 0.000000 2.433205 1.473174 0.000000 1.497331 2.449458 1.550592 0.000000 2.398294 2.496677 1.548703 2.418477 0.000000 1.480578 2.993931 2.396929 2.417549 1.542349 0.000000 2.474660 2.780632 2.612574 1.529572 3.777420 3.574122 0.000000 3.352200 2.129088 1.108842 2.209095 2.227243 3.383860 3.141200 0.000000 2.103853 3.359610 2.167604 1.110429 2.867246 3.068839 2.178065 2.373030 0.000000 2.806215 3.432503 2.183748 2.795339 1.106262 2.189068 4.298557 2.461793 2.811247 0.000000 3.372816 2.699285 2.225518 3.406132 1.104730 2.226401 4.628302 2.739443 3.919864 1.795783 0.000000 2.125883 2.839871 2.816175 2.986301 2.196880 1.108349 3.789464 3.889303 3.865176 3.098285 2.483323 0.000000 2.097399 4.080174 3.374496 3.279395 2.228488 1.103202 4.484842 4.254130 3.699545 2.467750 2.774942 1.809517 0.000000 3.439602 3.068966 2.935357 2.180207 4.334743 4.450009 1.105867 3.089584 2.503336 4.768534 5.126917 4.702923 5.391182 0.000000 2.779794 2.431937 2.832398 2.173128 3.934704 3.601389 1.100388 3.533219 3.093023 4.686244 4.603789 3.482853 4.587488 1.789826 0.000000 2.666953 3.821245 3.542745 2.163643 4.498681 4.018455 1.103581 4.085765 2.526519 4.907871 5.436255 4.283278 4.757738 1.794079 1.798236 0.000000 3.946079 0.990096 2.022560 3.314062 2.705139 3.469648 3.756509 2.407325 4.126804 3.628494 2.506228 3.240443 4.481579 3.943767 3.385370 4.807881 0.000000 C5H10O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:7,5,6,4,3,2,1/rA:17OOCCCCCHHHHHHHHHH/rB:;s2;s1s3;s3;s1s5;s4;s3;s4;s5;s5;s6;s6;s7;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;; 3.4461672 2.7966359 1.9158956 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= 1953 NPrTT= 9768 LenC2= 1934 LenP2D= 7356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 4.30D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 90 90 90 90 90 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -346.359198610814 -346.389190958264 -0.029992347450 -346.506219820652 -0.117028862388 -346.514458088130 -0.008238267477 -346.516867623816 -0.002409535686 -346.516970695842 -0.000103072026 -346.516977734896 -0.000007039054 -346.516944473526 0.000033261370 -346.516944606094 -0.000000132568 -346.516944636668 -0.000000030574 -346.516944659788 -0.000000023120 -346.516944662247 -0.000000002458 -346.516944662321 -0.000000000074 -346.516944662324 -0.000000000003 -346.516944662322 0.000000000003 -346.516944662 15 3.448476480620e+02 -1.477503577734e+03 4.526843149232e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=9352963. IVT= 44116 IEndB= 44116 NGot= 939524096 MDV= 931093421 LenX= 931093421 LenY= 931084880 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=9350126. 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 3.21D-15 1.85D-09 XBig12= 5.10D+01 2.31D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.21D-15 1.85D-09 XBig12= 7.05D+00 4.36D-01. 51 vectors produced by pass 2 Test12= 3.21D-15 1.85D-09 XBig12= 1.55D-02 1.63D-02. 51 vectors produced by pass 3 Test12= 3.21D-15 1.85D-09 XBig12= 2.21D-06 1.81D-04. 21 vectors produced by pass 4 Test12= 3.21D-15 1.85D-09 XBig12= 1.13D-10 1.39D-06. 3 vectors produced by pass 5 Test12= 3.21D-15 1.85D-09 XBig12= 5.05D-15 9.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 228 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 58.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 65.498 0.797 56.800 -1.698 -0.019 52.792 92.832 1.519 89.565 -2.932 -1.301 86.400 (Enter /mnt/data/applications/G09/g09/l716.exe) PT292.700S Mon May 8 17:50:33 2017 -18.76386 -18.74425 -9.95862 -9.94294 -9.93436 -9.90684 -9.87105 -0.93806 -0.91158 -0.70571 -0.68844 -0.60191 -0.54266 -0.50574 -0.46980 -0.43225 -0.42094 -0.37863 -0.37750 -0.34047 -0.33498 -0.32952 -0.31527 -0.29465 -0.28142 -0.25475 -0.22552 -0.18683 0.03399 0.07299 0.08410 0.09619 0.11192 0.11683 0.13254 0.14362 0.15381 0.17034 0.17659 0.19587 0.20398 0.20559 0.21911 0.22786 0.24186 0.26807 0.28123 0.30224 0.33316 0.33897 0.34913 0.36692 0.36750 0.40667 0.42302 0.42940 0.43780 0.46021 0.49829 0.53469 0.65859 0.70221 0.79420 0.83973 0.86885 0.89275 0.92147 0.93638 0.96434 0.98456 1.00773 1.02155 1.06625 1.07285 1.09857 1.13324 1.16300 1.20166 1.21652 1.26256 1.38100 1.70124 1.75744 22.43350 22.53908 22.58150 22.63716 22.64938 41.49787 41.55310 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O C C C C C H H H H H H H H H H -0.262591 -0.455393 -0.131451 -0.007122 -0.492568 -0.274613 -0.691198 0.222924 0.199167 0.221415 0.228790 0.202635 0.217458 0.200232 0.257916 0.224479 0.339920 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O O C C C C C -0.262591 -0.115473 0.091473 0.192045 -0.042363 0.145480 -0.008571 0.00000 7.74488958e-01 9.60532488e-01 6.24597974e-01 6.54979102e+01 7.96757699e-01 5.67995179e+01 -1.69836094e+00 -1.86175002e-02 5.27922113e+01 -8.6750 0.0004 0.0008 0.0011 5.6977 25.3768 81.1229 189.3875 204.1683 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 80.7330 189.3861 204.1616 262.8763 271.3510 355.5176 399.4132 495.1048 631.9384 713.4208 758.8722 836.2089 844.0977 889.6882 945.0502 971.7726 1017.8604 1031.6537 1062.4433 1114.4964 1126.4664 1155.4224 1170.4667 1195.3265 1268.8502 1295.4849 1318.0763 1342.1277 1344.1696 1363.4968 1388.0145 1454.9494 1460.5743 1471.3113 1482.9634 2960.2631 2983.5556 2986.4668 2997.0564 3011.0976 3065.9707 3078.2707 3087.8498 3125.5697 3568.0778 3.5718 2.4688 1.0790 2.3195 1.2428 3.1738 2.2762 3.5818 2.5670 3.3609 4.0495 3.1324 2.0199 2.5133 2.1480 2.0585 1.8123 1.6715 2.3890 1.6708 2.1449 1.2422 1.5922 1.2750 1.2745 1.2443 1.3350 1.3148 1.3468 1.5966 1.2383 1.0958 1.0489 1.0571 1.0896 1.0839 1.0663 1.0759 1.0402 1.0678 1.1003 1.1054 1.0980 1.0999 1.0662 0.0137 0.0522 0.0265 0.0944 0.0539 0.2363 0.2140 0.5173 0.6040 1.0079 1.3740 1.2905 0.8479 1.1721 1.1303 1.1453 1.1063 1.0482 1.5888 1.2227 1.6036 0.9770 1.2851 1.0733 1.2089 1.2304 1.3665 1.3953 1.4337 1.7488 1.4057 1.3668 1.3183 1.3483 1.4118 5.5964 5.5922 5.6537 5.5052 5.7040 6.0937 6.1715 6.1681 6.3309 7.9975 5.4053 3.6583 1.3188 26.6346 131.8183 1.3387 2.7331 5.8653 3.8950 8.1620 22.5167 7.8917 9.3781 16.7563 45.5975 35.4977 22.2303 19.5772 54.0516 30.3887 5.6380 23.5113 3.3896 11.3040 11.7017 11.4326 1.4218 1.0497 4.3063 3.7553 23.2966 14.4197 10.0765 9.5982 1.6459 28.3823 108.4003 16.1693 35.1292 52.3263 26.6142 52.7556 29.7518 19.0716 4.3047 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.05 -0.12 0.25 -0.06 0.10 0.12 0.03 -0.01 0.03 -0.02 0.01 0.02 0.02 0.00 -0.13 -0.09 -0.01 -0.09 0.08 0.02 -0.21 0.11 -0.07 0.08 -0.19 0.08 0.02 0.13 -0.01 -0.17 -0.02 0.00 -0.21 -0.36 0.00 -0.09 -0.01 0.05 -0.28 0.05 0.16 -0.41 0.26 -0.14 -0.26 0.02 0.05 -0.12 -0.10 0.13 0.18 -0.03 0.00 -0.07 -0.13 0.12 0.09 0.01 0.00 -0.03 0.02 0.00 -0.04 0.03 0.03 -0.10 0.10 -0.18 0.13 0.01 0.02 -0.01 0.07 -0.08 0.03 0.04 0.00 -0.03 0.13 0.26 -0.04 -0.04 0.01 -0.29 0.37 -0.44 0.04 0.02 -0.21 0.49 0.06 0.10 -0.05 0.01 -0.07 -0.04 -0.05 0.04 0.08 -0.14 0.13 0.10 0.01 0.01 -0.04 -0.01 -0.03 0.00 -0.01 -0.01 0.01 0.01 -0.02 0.00 0.00 0.00 0.03 0.01 0.03 -0.01 0.00 0.02 0.01 -0.03 -0.01 0.01 0.02 -0.03 -0.01 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