Gaussian 09 GINC-KIMIK2023 CBGUSER 000128859 EM64L-G09RevD.01 6-Jul-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 144.0838 0 1 AuxInfo=1/0/N:9,7,5,4,6,10,8,11,1,2,3/CRV:7.3,8.3,9.1,11.1/rA:25O1OO1CCCCC3CCC3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s7;s8;s2s3s10;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6316.inp" -scrdir="/scratch/" chk=000128859.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 000128859 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 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 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 R22 R23 R24 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 8 11 25 11 5 6 12 13 7 14 15 8 16 17 9 18 19 10 20 21 22 11 23 24 1.2318 1.3582 0.981 1.2232 1.5314 1.5258 1.0973 1.0976 1.529 1.0967 1.0968 1.5153 1.0956 1.0954 1.5203 1.0963 1.0962 1.5139 1.0944 1.0946 1.0947 1.506 1.0951 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 11 5 5 5 6 6 12 4 4 4 7 7 14 4 4 4 8 8 16 5 5 5 9 9 18 1 1 6 7 7 7 20 20 21 8 8 8 11 11 23 2 2 3 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 25 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 6 10 10 20 21 22 21 22 22 11 23 24 23 24 24 3 10 10 111.8808 112.4776 109.513 109.113 109.535 109.4834 106.5417 111.2317 109.5819 109.4423 109.7326 109.591 107.1718 112.3985 109.9109 109.9464 107.8222 108.0364 108.6236 111.4953 109.893 109.8444 109.0422 109.24 107.2237 121.0472 121.2652 117.6839 110.263 110.9882 111.0037 108.092 108.0752 108.3129 114.1072 108.2927 107.7593 107.4571 109.3206 109.8656 123.1866 111.5738 125.2372 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 25 25 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 4 4 16 16 17 17 5 5 5 18 18 18 19 19 19 1 1 1 6 6 6 8 8 23 23 24 24 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 10 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 1 10 1 10 1 10 20 21 22 20 21 22 20 21 22 11 23 24 11 23 24 2 3 2 3 2 3 0.2104 179.6657 -178.7996 59.6899 -57.5604 59.1579 -62.3527 -179.6029 -57.1048 -178.6153 64.1344 177.4193 57.329 -62.1944 -60.5506 179.359 59.8357 55.9355 -64.1549 176.3217 178.3596 57.3348 -60.3991 -60.2178 178.7574 61.0236 57.2075 -63.8173 178.4488 -2.4626 178.2242 118.8303 -60.4829 -123.9458 56.741 179.9119 60.1642 -60.3516 -58.5681 -178.3158 61.1684 58.3194 -61.4283 178.0559 -27.8219 -147.4306 93.7737 151.4897 31.881 -86.9147 178.5473 -2.0108 -61.3742 118.0676 57.8176 -122.7405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 150 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 3995 LenP2D= 13557. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.49D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00160 0.00285 0.00355 0.00384 0.00437 0.00498 0.02220 0.02891 0.03500 0.03533 0.03556 0.03886 0.04345 0.04797 0.04822 0.04875 0.05110 0.05550 0.05612 0.05722 0.06228 0.08293 0.08400 0.08434 0.09438 0.09687 0.12187 0.12243 0.12264 0.13107 0.13565 0.15992 0.16004 0.16050 0.16127 0.18949 0.21350 0.21889 0.21996 0.22034 0.22626 0.24181 0.25314 0.27496 0.29393 0.29587 0.29812 0.30690 0.30832 0.31303 0.33020 0.33889 0.33972 0.34049 0.34061 0.34072 0.34102 0.34135 0.34197 0.34243 0.34280 0.34307 0.34482 0.36084 0.47889 0.51399 0.90561 0.93094 RFO step: Lambda=-1.69224249D-08. 1 2 3 0.00219429 0.00000246 0.00000000 0.00000159 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.37166 2.64156 1.88304 2.36675 2.91898 2.90952 2.09145 2.09301 2.92128 2.09890 2.09789 2.87574 2.09698 2.10319 2.91755 2.09556 2.09580 2.93838 2.08904 2.09101 2.09091 2.87077 2.08970 2.07700 1.90937 1.96047 1.92021 1.91563 1.91019 1.90516 1.84879 1.97074 1.91183 1.91364 1.90404 1.90527 1.85468 1.99646 1.95053 1.92530 1.88482 1.86808 1.82935 1.97091 1.90472 1.90530 1.91263 1.91222 1.85440 2.16059 2.09120 2.03134 1.94568 1.93725 1.93763 1.88102 1.88124 1.87823 1.94238 1.89608 1.90563 1.87610 1.91989 1.92355 2.13506 1.94004 2.20798 0.00877 -3.11818 -3.11796 1.03952 -0.98937 1.03266 -1.09303 -3.12193 -0.99508 -3.12078 1.13351 -3.08157 1.05310 -0.97471 -0.94335 -3.09186 1.16352 1.07276 -1.07575 -3.10355 -3.13088 1.02060 -0.99927 -1.00079 -3.13250 1.13082 1.01902 -1.11269 -3.13256 0.15608 -2.99711 2.33967 -0.81351 -1.98221 1.14779 -3.13925 1.04676 -1.04153 -1.01199 -3.10916 1.08573 1.01622 -1.08096 3.11393 -1.86868 2.35229 0.25397 1.28401 -0.77820 -2.87651 2.05466 -1.07155 -2.15431 1.00267 -0.05968 3.09730 0.00001 0.00005 0.00001 -0.00006 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00011 0.00000 -0.00008 0.00002 -0.00007 0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00010 -0.00003 0.00003 0.00001 0.00001 0.00005 0.00002 0.00001 0.00001 -0.00001 0.00006 -0.00003 -0.00006 0.00001 -0.00007 0.00004 0.00008 0.00002 -0.00009 0.00000 0.00003 -0.00002 0.00001 0.00000 -0.00002 0.00006 -0.00004 0.00023 -0.00028 0.00026 -0.00025 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00006 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00030 -0.00023 0.00009 -0.00013 0.00001 -0.00004 0.00003 0.00002 -0.00004 -0.00007 -0.00004 -0.00031 -0.00034 -0.00032 -0.00037 -0.00040 -0.00038 -0.00024 -0.00027 -0.00025 -0.00132 -0.00097 -0.00078 -0.00135 -0.00099 -0.00080 -0.00140 -0.00105 -0.00085 -0.00001 0.00000 0.00000 0.00003 0.00005 0.00004 0.00002 0.00003 0.00003 -0.00213 -0.00214 -0.00235 -0.00237 -0.00265 -0.00266 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 0.00005 0.00005 0.00005 -0.00048 -0.00035 -0.00021 -0.00047 -0.00034 -0.00020 0.00122 0.00126 0.00103 0.00106 0.00091 0.00094 0.00001 0.00006 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00004 -0.00002 -0.00002 0.00006 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00005 -0.00003 -0.00006 -0.00001 0.00005 0.00000 -0.00004 -0.00004 0.00008 -0.00001 -0.00008 -0.00005 -0.00004 -0.00006 -0.00002 -0.00001 -0.00003 -0.00004 -0.00003 -0.00005 -0.00008 -0.00012 -0.00011 -0.00010 -0.00014 -0.00013 -0.00008 -0.00013 -0.00011 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00005 0.00000 0.00005 0.00000 0.00009 0.00005 0.00007 0.00007 0.00006 0.00007 0.00007 0.00006 0.00008 0.00008 0.00007 -0.00030 -0.00030 -0.00024 -0.00025 -0.00025 -0.00020 0.00005 -0.00002 0.00003 -0.00004 0.00006 -0.00002 0.00000 0.00017 0.00001 -0.00009 0.00002 -0.00008 0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00009 -0.00004 0.00002 0.00001 0.00000 0.00004 0.00001 0.00001 0.00000 -0.00002 0.00006 -0.00002 -0.00006 0.00000 -0.00007 0.00005 0.00006 0.00003 -0.00008 -0.00003 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00006 0.00020 -0.00021 0.00027 -0.00024 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00006 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00035 -0.00027 0.00003 -0.00014 0.00006 -0.00004 -0.00001 -0.00003 0.00004 -0.00008 -0.00012 -0.00036 -0.00038 -0.00038 -0.00039 -0.00041 -0.00041 -0.00028 -0.00030 -0.00030 -0.00140 -0.00109 -0.00088 -0.00145 -0.00113 -0.00093 -0.00148 -0.00117 -0.00097 0.00000 0.00001 0.00000 0.00004 0.00004 0.00003 0.00004 0.00005 0.00004 -0.00208 -0.00214 -0.00231 -0.00237 -0.00256 -0.00261 0.00014 0.00015 0.00014 0.00014 0.00014 0.00014 0.00013 0.00013 0.00012 -0.00077 -0.00064 -0.00045 -0.00072 -0.00059 -0.00039 0.00127 0.00123 0.00106 0.00102 0.00096 0.00092 2.37166 2.64173 1.88305 2.36666 2.91900 2.90944 2.09148 2.09300 2.92127 2.09890 2.09789 2.87572 2.09707 2.10316 2.91756 2.09557 2.09580 2.93842 2.08905 2.09101 2.09091 2.87075 2.08976 2.07698 1.90931 1.96047 1.92013 1.91568 1.91026 1.90520 1.84871 1.97072 1.91186 1.91362 1.90405 1.90528 1.85467 1.99649 1.95047 1.92550 1.88460 1.86834 1.82911 1.97091 1.90472 1.90532 1.91262 1.91221 1.85440 2.16056 2.09125 2.03132 1.94567 1.93726 1.93763 1.88102 1.88125 1.87824 1.94273 1.89581 1.90567 1.87596 1.91995 1.92350 2.13505 1.94002 2.20802 0.00869 -3.11831 -3.11832 1.03914 -0.98975 1.03228 -1.09345 -3.12234 -0.99536 -3.12108 1.13321 -3.08297 1.05202 -0.97559 -0.94479 -3.09299 1.16259 1.07128 -1.07692 -3.10452 -3.13088 1.02061 -0.99927 -1.00076 -3.13246 1.13085 1.01906 -1.11264 -3.13252 0.15399 -2.99925 2.33736 -0.81588 -1.98477 1.14517 -3.13911 1.04690 -1.04139 -1.01185 -3.10902 1.08587 1.01634 -1.08083 3.11406 -1.86946 2.35164 0.25352 1.28330 -0.77879 -2.87691 2.05593 -1.07032 -2.15324 1.00369 -0.05872 3.09822 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000009 0.009248 0.002194 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.402040e-08 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 R22 R23 R24 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 8 11 25 11 5 6 12 13 7 14 15 8 16 17 9 18 19 10 20 21 22 11 23 24 1.255 1.3979 0.9965 1.2524 1.5447 1.5397 1.1067 1.1076 1.5459 1.1107 1.1102 1.5218 1.1097 1.113 1.5439 1.1089 1.109 1.5549 1.1055 1.1065 1.1065 1.5191 1.1058 1.0991 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 11 5 5 5 6 6 12 4 4 4 7 7 14 4 4 4 8 8 16 5 5 5 9 9 18 1 1 6 7 7 7 20 20 21 8 8 8 11 11 23 2 2 3 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 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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 D51 D52 D53 D54 D55 25 25 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 4 4 16 16 17 17 5 5 5 18 18 18 19 19 19 1 1 1 6 6 6 8 8 23 23 24 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 11 11 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 3 10 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 1 10 1 10 1 10 20 21 22 20 21 22 20 21 22 11 23 24 11 23 24 2 3 2 3 2 0.5028 -178.6587 -178.6462 59.5602 -56.687 59.1673 -62.6263 -178.8734 -57.0141 -178.8077 64.9452 -176.5612 60.3383 -55.8465 -54.0498 -177.1503 66.6649 61.4648 -61.6357 -177.8205 -179.386 58.4761 -57.2538 -57.3412 -179.4792 64.791 58.3855 -63.7525 -179.4823 8.9426 -171.7216 134.0533 -46.6109 -113.5723 65.7635 -179.8659 59.9748 -59.6755 -57.9827 -178.142 62.2078 58.2248 -61.9345 178.4153 -107.0677 134.776 14.5517 73.5685 -44.5878 -164.8121 117.7232 -61.3953 -123.4326 57.4489 -3.4195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 144.0838 AuxInfo=1/0/N:9,7,5,4,6,10,8,11,1,2,3/CRV:7.3,8.3,9.1,11.1/rA:25O1OO1CCCCC3CCC3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s7;s8;s2s3s10;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.167931 0.000000 2.667464 2.271447 0.000000 2.755509 6.214873 5.140674 0.000000 4.277148 7.447674 6.551400 1.531351 0.000000 2.395546 4.921711 4.272194 1.525847 2.541636 0.000000 5.133170 8.719515 7.560253 2.525575 1.528950 3.893239 0.000000 1.231773 3.725327 2.856150 2.527122 3.892931 1.515291 5.051800 0.000000 6.580534 9.954144 8.932113 3.879140 2.520400 5.061377 1.520285 6.370042 0.000000 2.396795 2.369997 2.426936 3.925302 5.132369 2.592176 6.426934 1.513860 7.650511 0.000000 2.846317 1.358157 1.223196 5.023284 6.342773 3.867526 7.527364 2.534226 8.823926 1.506021 0.000000 2.730189 6.469875 5.346373 1.097338 2.161427 2.156877 2.756758 2.776566 4.176992 4.197605 5.266513 0.000000 2.636808 6.293760 4.890972 1.097625 2.156512 2.156431 2.734325 2.739905 4.142399 4.188232 5.017086 1.759200 0.000000 4.746723 7.634805 7.010353 2.161825 1.096689 2.783299 2.161638 4.203434 2.765746 5.283575 6.636053 2.505562 3.063625 0.000000 4.684755 7.463357 6.653109 2.160093 1.096759 2.764498 2.159885 4.163466 2.739772 5.254844 6.419779 3.065895 2.509589 1.765173 0.000000 3.072891 4.951730 4.435639 2.160339 2.768034 1.095564 4.181494 2.124278 5.172389 2.833685 4.000381 3.065158 2.516526 3.105104 2.538008 0.000000 3.102395 5.137311 4.888304 2.160660 2.806849 1.095390 4.219502 2.126929 5.237405 2.809390 4.267587 2.489265 3.064413 2.601438 3.137559 1.779500 0.000000 5.052901 8.754671 7.372289 2.747064 2.163368 4.168296 1.096270 5.144337 2.144902 6.571889 7.502680 3.073317 2.497712 3.069068 2.518327 4.365109 4.734496 0.000000 5.143247 8.923610 7.725359 2.770714 2.162712 4.196407 1.096221 5.201317 2.147399 6.615711 7.713415 2.548132 3.081139 2.501316 3.067331 4.726312 4.408025 1.764991 0.000000 7.274031 10.845248 9.683039 4.678711 3.471093 5.983005 2.159048 7.203066 1.094419 8.551004 9.666714 4.844548 4.807969 3.765237 3.746500 6.145504 6.205381 2.472310 2.473711 0.000000 6.939965 10.143698 9.320056 4.208374 2.781250 5.231166 2.168311 6.610818 1.094622 7.800837 9.084841 4.406509 4.713752 2.575769 3.093585 5.400406 5.176432 3.064085 2.504619 1.772004 0.000000 6.871548 9.994198 9.026756 4.192379 2.783005 5.208754 2.168572 6.565262 1.094712 7.763296 8.904962 4.730389 4.351736 3.134858 2.549498 5.086369 5.459352 2.500260 3.066023 1.771888 1.774716 0.000000 3.204569 2.620985 3.086206 4.135482 5.105721 2.659674 6.511797 2.128787 7.592496 1.095109 2.111135 4.631770 4.432117 5.221950 5.019776 2.497155 2.822299 6.686507 6.854258 8.559157 7.717153 7.568123 0.000000 2.919460 2.622354 3.131161 4.344346 5.501306 3.040768 6.799190 2.121152 7.999805 1.094115 2.134367 4.408271 4.800689 5.458422 5.759950 3.490778 2.882927 7.080357 6.857809 8.904822 8.020339 8.212330 1.791833 0.000000 4.729720 0.981034 2.395987 6.963064 8.244362 5.747399 9.460615 4.473981 10.730448 3.244572 1.949391 7.205715 6.931364 8.499581 8.246263 5.756934 6.046048 9.415485 9.662364 11.590372 10.976354 10.757851 3.522710 3.535652 0.000000 4.3577282 0.3084576 0.2959929 -9.92801 -9.90554 -9.88568 -9.88436 -9.88249 -9.87356 -1.04147 -0.97158 -0.95156 -0.74182 -0.72707 -0.69380 -0.63367 -0.59332 -0.54655 -0.51730 -0.47854 -0.46096 -0.45061 -0.43356 -0.41960 -0.40999 -0.40330 -0.38131 -0.37115 -0.36104 -0.35107 -0.34464 -0.33710 -0.31498 -0.31169 -0.29389 -0.28705 -0.28437 -0.27803 -0.27639 -0.23558 -0.19685 -0.06185 -0.04544 0.03647 0.06889 0.08448 0.09556 0.10826 0.12652 0.13239 0.14401 0.15374 0.15808 0.16505 0.17529 0.17951 0.18231 0.18366 0.18622 0.20348 0.21463 0.22527 0.23184 0.24165 0.24614 0.24876 0.26116 0.27248 0.27476 0.28220 0.29631 0.31005 0.33058 0.33530 0.33706 0.34576 0.36410 0.38950 0.40043 0.41830 0.42678 0.45064 0.45168 0.48013 0.48785 0.50305 0.52002 0.52200 0.54289 0.57687 0.60071 0.61473 0.63840 0.69981 0.71365 0.73826 0.77990 0.78951 0.81871 0.83480 0.85098 0.88529 0.88751 0.91867 0.93459 0.97982 0.99664 1.01312 1.02679 1.03753 1.05388 1.09428 1.09549 1.13157 1.15227 1.16067 1.19675 1.21150 1.24002 1.33679 1.36695 1.48948 1.56135 1.63550 1.69410 22.37576 22.46024 22.53046 22.59176 22.63539 22.64826 22.68626 22.69325 41.45045 41.52393 41.53679 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 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 -18.81760 -18.76442 -18.75566 -10.04292 -9.99120 -9.92801 -9.90554 -9.88568 -9.88436 -9.88249 -9.87356 -1.04147 -0.97158 -0.95156 -0.74182 -0.72707 -0.69380 -0.63367 -0.59332 -0.54655 -0.51730 -0.47854 -0.46096 -0.45061 -0.43356 -0.41960 -0.40999 -0.40330 -0.38131 -0.37115 -0.36104 -0.35107 -0.34464 -0.33710 -0.31498 -0.31169 -0.29389 -0.28705 -0.28437 -0.27803 -0.27639 -0.23558 -0.19685 -0.06185 -0.04544 0.03647 0.06889 0.08448 0.09556 0.10826 0.12652 0.13239 0.14401 0.15374 0.15808 0.16505 0.17529 0.17951 0.18231 0.18366 0.18622 0.20348 0.21463 0.22527 0.23184 0.24165 0.24614 0.24876 0.26116 0.27248 0.27476 0.28220 0.29631 0.31005 0.33058 0.33530 0.33706 0.34576 0.36410 0.38950 0.40043 0.41830 0.42678 0.45064 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-0.08051 -0.01264 0.10303 0.01592 0.28155 -0.05300 -0.14100 0.27097 -0.08049 0.22562 -0.27722 -0.09483 -0.05860 0.10162 0.39986 0.67705 -0.16829 -0.12173 -0.10745 0.08040 -0.04620 -0.41780 -0.25633 -0.78777 0.00589 -0.07276 -0.09711 0.08452 0.00701 0.00152 0.01911 -0.02078 0.12716 0.01428 -0.05776 -0.45688 0.14208 -0.44141 -0.01473 0.00383 0.00081 -0.00055 0.00212 0.00150 0.00069 -0.00159 -0.02526 0.00868 -0.01005 0.00037 -0.00011 -0.00003 -0.00080 0.00037 0.00146 0.00018 0.00019 0.00013 0.00015 0.00012 0.00783 -0.00056 0.00942 -0.01474 -0.02159 0.01518 0.03098 0.08089 0.04170 0.00715 -0.05328 0.00748 -0.01494 -0.00802 -0.01729 0.05593 -0.01083 0.01060 -0.00808 0.01083 0.03031 -0.00353 -0.08770 -0.01389 -0.01404 0.00116 0.00238 -0.00116 0.00222 0.01751 0.01474 0.04137 -0.05609 -0.00373 1.38311 0.08537 -0.13187 -0.02501 -0.19220 -0.15021 -0.21072 0.40907 -0.16248 0.11118 0.13673 0.05721 0.01013 -0.10557 -0.87822 -0.04136 -0.20833 0.02387 -0.21976 -0.20314 0.00040 0.01149 -0.03048 -0.08308 -0.38596 0.02437 -0.12264 0.05019 -0.12902 0.05131 0.00940 -0.01060 0.18481 -0.44380 -0.06576 0.64030 0.29977 -0.00483 -0.16805 0.24764 -0.07742 0.01543 -0.26817 -0.15852 0.12603 0.16430 0.18568 -0.19362 -0.06170 -0.03465 -0.16597 -0.34604 0.32839 -0.60405 0.98655 0.26657 0.19514 -0.08892 -1.25689 -1.42126 -0.04083 -0.13535 0.06462 -0.02798 -0.00578 0.09127 0.17253 -0.37919 0.01220 0.02521 -0.20876 0.04007 0.03686 0.09041 0.02287 0.10548 -0.57393 0.04042 0.10218 0.20938 -0.08694 0.35216 0.00339 -0.04984 0.00452 -0.00917 -0.06383 -0.00888 0.00289 -0.00866 -0.00163 0.00401 0.00366 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13252 0.85914 0.97932 0.85903 1.36494 1.07991 0.93418 0.42444 0.19112 0.32744 1.13229 0.85944 0.95144 0.86561 1.00743 1.21609 1.25574 0.19474 0.42194 0.49189 1.13252 0.85915 0.97985 0.83877 1.30831 1.06335 1.01718 0.43499 0.20539 0.34294 1.17424 0.81423 0.72480 0.60448 0.85424 0.89129 0.93398 0.03728 0.11021 0.22309 1.17427 0.81421 0.72554 0.59955 0.86932 0.88603 0.91759 0.04392 0.13714 0.18454 1.17422 0.81411 0.72805 0.62957 0.87601 0.90853 0.91964 0.08022 0.16719 0.23395 1.17426 0.81426 0.72623 0.58923 0.86369 0.88878 0.92347 0.04424 0.14132 0.20134 1.17461 0.81386 0.79002 0.34432 0.93427 0.86494 0.66823 0.03009 0.00167 0.15955 1.17422 0.81433 0.72661 0.66936 0.89108 0.91174 0.92036 0.16166 0.20657 0.22571 1.17414 0.81409 0.72886 0.65641 0.87659 0.92413 0.94042 0.09557 0.17392 0.21582 1.17457 0.81402 0.80690 0.19378 0.85585 0.85718 0.75427 0.10683 0.08981 0.17382 0.51613 0.26803 0.51525 0.26093 0.51925 0.29156 0.51903 0.29346 0.51293 0.25131 0.51349 0.24944 0.51896 0.27677 0.51909 0.27733 0.51612 0.26405 0.51577 0.27356 0.51569 0.27324 0.50878 0.22829 0.50423 0.22117 0.47649 0.14013 -0.1093 3.8521 0.0317 3.8538 -58.1751 -74.1026 -64.6221 5.6816 0.8511 -0.2391 7.4582 -8.4693 1.0112 5.6816 0.8511 -0.2391 137.2354 -3.3858 -2.7320 -3.4400 -3.5206 6.1785 17.7697 0.2525 -0.8670 4.6549 -3764.8605 -316.5887 -129.8853 16.5191 97.7506 -0.0007 -3.0039 7.1215 0.5795 -836.5710 -718.6709 -69.7922 14.5205 0.0775 2.0102 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.0838 AuxInfo=1/0/N:9,7,5,4,6,10,8,11,1,2,3/CRV:7.3,8.3,9.1,11.1/rA:25O1OO1CCCCC3CCC3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s7;s8;s2s3s10;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.006836 0.000000 4.123094 2.322742 0.000000 2.884259 5.687246 4.484872 0.000000 4.408995 6.860225 5.260669 1.544657 0.000000 2.452632 4.490598 3.250951 1.539653 2.561914 0.000000 5.336561 8.114907 6.613607 2.575891 1.545877 3.946074 0.000000 1.255031 3.500670 3.117405 2.573194 3.937673 1.521776 5.148357 0.000000 6.797943 9.341174 7.615585 3.955694 2.575400 5.137273 1.543898 6.481646 0.000000 2.435885 2.407200 2.477951 3.985833 5.175438 2.614742 6.522025 1.554922 7.750098 0.000000 3.398510 1.397853 1.252432 4.553804 5.610805 3.242610 6.950189 2.537902 8.106973 1.519144 0.000000 2.718411 6.170136 5.283301 1.106748 2.186632 2.174859 2.822935 2.783081 4.257184 4.290871 5.132285 0.000000 2.915650 5.537198 4.461330 1.107575 2.183883 2.171749 2.802359 2.835262 4.248280 4.242101 4.557635 1.767595 0.000000 4.780697 7.246214 5.627193 2.183392 1.110688 2.805109 2.178678 4.210644 2.795674 5.325983 5.932422 2.538338 3.100070 0.000000 4.891128 6.692329 4.832512 2.184339 1.110155 2.783824 2.179202 4.231574 2.804802 5.265349 5.416896 3.102190 2.551687 1.776734 0.000000 3.209259 4.177424 2.463341 2.206467 2.843688 1.109675 4.276608 2.142521 5.306900 2.750535 2.847485 3.111203 2.547339 3.188217 2.610136 0.000000 3.096638 5.033987 3.763554 2.190629 2.787573 1.112962 4.244064 2.132303 5.252247 2.881221 3.735330 2.565168 3.099696 2.570607 3.083036 1.761140 0.000000 5.359351 8.003076 6.584159 2.804837 2.177877 4.228394 1.108923 5.283955 2.182006 6.677924 6.943911 3.152205 2.574789 3.092457 2.528936 4.450727 4.773118 0.000000 5.246742 8.463441 7.182923 2.795795 2.178403 4.236822 1.109050 5.258344 2.181802 6.718556 7.346404 2.587664 3.107971 2.535800 3.093052 4.808841 4.456650 1.774250 0.000000 7.526120 10.229766 8.576653 4.773502 3.538561 6.077260 2.203542 7.341744 1.105475 8.680188 9.042926 4.947454 4.931259 3.813578 3.819358 6.291427 6.248781 2.528727 2.529956 0.000000 7.072564 9.664975 7.913736 4.277776 2.843732 5.300603 2.198232 6.684871 1.106513 7.888565 8.371409 4.473052 4.811134 2.610321 3.171944 5.540101 5.180547 3.108367 2.547054 1.786974 0.000000 7.156599 9.260294 7.368707 4.282931 2.841710 5.292182 2.198470 6.704009 1.106461 7.852122 8.016352 4.823682 4.482791 3.154870 2.618150 5.228061 5.454851 2.549424 3.108460 1.787078 1.785950 0.000000 3.209941 3.142893 2.779528 4.254168 5.218181 2.757205 6.666765 2.177071 7.758233 1.105823 2.130852 4.565671 4.742197 5.151560 5.283407 2.858065 2.596035 6.983152 6.878981 8.750298 7.753131 7.844227 0.000000 2.554880 2.415815 3.335877 4.749247 6.055957 3.519664 7.321368 2.179225 8.621966 1.099100 2.158249 4.862231 4.945496 6.200314 6.247987 3.799404 3.757783 7.449301 7.400682 9.508340 8.758785 8.798814 1.808498 0.000000 4.803435 0.996461 2.401548 6.218128 7.293009 5.080733 8.519501 4.269092 9.686192 3.276920 1.967791 6.813035 5.967543 7.748539 6.992013 4.586972 5.682700 8.328457 8.965205 10.566387 10.070778 9.502958 3.935306 3.404993 0.000000 2.3908927 0.3599859 0.3296009 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= 134 134 134 134 134 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4049 LenP2D= 13753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.77D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 135 135 135 135 135 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -537.860806178733 -537.971575289802 -0.110769111069 -538.054924529489 -0.083349239688 -537.479116770385 0.575807759104 -538.192894160006 -0.713777389621 -538.231211267343 -0.038317107337 -538.234056597547 -0.002845330205 -538.234157391049 -0.000100793502 -538.234168831074 -0.000011440025 -538.234381350262 -0.000212519188 -538.234381414303 -0.000000064041 -538.234381388299 0.000000026004 -538.234381462183 -0.000000073884 -538.234381464611 -0.000000002428 -538.234381464759 -0.000000000148 -538.234381464809 -0.000000000049 -538.234381464812 -0.000000000003 -538.234381465 17 5.363438883433e+02 -2.449220337643e+03 7.792564503300e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.30015760e-02 1.51552603e+00 1.24616998e-02 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 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002245999 -0.034469118 -0.010977131 0.015956206 0.030128155 -0.006678561 0.008919717 -0.033915160 0.015587284 -0.001813867 0.002363466 0.001506670 0.005226018 -0.007190149 -0.002487040 0.001108155 -0.005461281 -0.002279608 -0.000440084 0.004939764 0.001192177 -0.003635008 0.010637250 0.005765486 -0.006080331 -0.002165010 -0.000106586 -0.002170741 0.005931088 0.005197328 -0.020094009 0.000410548 -0.007747559 0.000677865 -0.003643892 -0.004784437 0.001842799 -0.004758390 0.002276216 -0.002232393 0.006797211 -0.004642791 -0.000760731 0.004227652 0.007334922 0.000032010 0.008110277 0.006530014 -0.000700846 0.010566845 -0.002779179 0.002815587 -0.006315589 0.003797537 0.001238117 -0.004154161 -0.006639023 -0.007615313 -0.002776134 0.000254485 -0.002088967 0.005908546 -0.004030258 -0.000746282 0.003467147 0.006447656 0.001189582 0.010897327 -0.001532594 0.003313529 0.007940861 -0.005110196 0.008304986 -0.007477252 0.003905186 0.034469118 0.008935732 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -538.251020423766 -538.251033975540 -0.000013551774 -538.251033986648 -0.000000011108 -538.251034007848 -0.000000021200 -538.251034012184 -0.000000004336 -538.251034014529 -0.000000002344 -538.251034014543 -0.000000000014 -538.251034014560 -0.000000000017 -538.251034015 8 5.356471666249e+02 -2.444109321728e+03 7.769937794577e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 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 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 -18.826332 -18.782360 -18.771766 -10.057483 -10.007401 -9.934293 -9.910125 -9.892834 -9.889849 -9.888588 -9.879414 -1.032589 -0.968383 -0.952159 -0.739302 -0.721634 -0.687620 -0.629567 -0.584447 -0.548039 -0.514810 -0.485934 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2.711665 3.080593 2.633069 2.965519 2.952610 2.909405 2.848810 3.006930 2.843245 2.888062 2.656258 2.817078 2.571505 2.632742 2.671334 2.574773 2.702792 2.583654 2.641760 2.641221 2.708390 2.734299 2.829227 4.838124 5.054658 5.172182 57.407689 57.408272 57.411929 57.407901 57.387719 57.395712 57.380196 57.373563 105.855278 105.845226 105.843564 5.356471666249D+02 PT1691.800S Thu Jul 6 09:33:14 2017 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 23 24 25 O O O C C C C C C C C H H H H H H H H H H H H H H -0.152055 -0.396593 -0.182447 -0.367828 -0.352113 -0.531488 -0.366815 0.218434 -0.701640 -0.599953 0.172971 0.215842 0.223817 0.189188 0.187513 0.235760 0.237068 0.204275 0.203587 0.219829 0.210667 0.211070 0.262933 0.274598 0.383379 0.00000 -9.93429 -9.91013 -9.89283 -9.88985 -9.88859 -9.87941 -1.03259 -0.96838 -0.95216 -0.73930 -0.72163 -0.68762 -0.62957 -0.58445 -0.54804 -0.51481 -0.48593 -0.46514 -0.44536 -0.42825 -0.42319 -0.39778 -0.39373 -0.39044 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O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13256 0.85912 0.98095 0.86350 1.33839 1.02133 1.00101 0.43814 0.26056 0.28852 1.13240 0.85934 0.95905 0.88247 1.08976 1.20747 1.14119 0.31959 0.45242 0.35574 1.13255 0.85916 0.97770 0.84997 1.18773 1.07129 1.11495 0.39937 0.38898 0.25561 1.17428 0.81425 0.72363 0.61898 0.84976 0.89048 0.92225 0.05209 0.13572 0.18353 1.17431 0.81424 0.72417 0.61514 0.86148 0.88435 0.90492 0.04599 0.14455 0.17205 1.17425 0.81415 0.72494 0.64384 0.86729 0.89896 0.92181 0.06866 0.17332 0.21812 1.17431 0.81428 0.72456 0.60769 0.85490 0.88697 0.90814 0.05462 0.15464 0.17613 1.17472 0.81384 0.79473 0.37527 0.91017 0.77250 0.73912 0.03313 0.06733 0.12012 1.17426 0.81436 0.72484 0.68485 0.88584 0.90641 0.90706 0.17180 0.21174 0.21387 1.17421 0.81411 0.72860 0.69870 0.90644 0.92729 0.87569 0.14167 0.18326 0.11820 1.17470 0.81399 0.81075 0.23748 0.77512 0.72981 0.91207 0.08398 0.15788 0.09725 0.51152 0.27234 0.51208 0.27884 0.51334 0.30449 0.51331 0.29639 0.50241 0.21461 0.50468 0.26548 0.51391 0.28807 0.51392 0.28902 0.51128 0.27147 0.51092 0.28014 0.51085 0.27882 0.50255 0.25196 0.50379 0.21846 0.47215 0.14747 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 23 24 25 O O O C C C C C C C C H H H H H H H H H H H H H H -0.184084 -0.399416 -0.237305 -0.364975 -0.341224 -0.505337 -0.356227 0.199063 -0.695037 -0.568164 0.206983 0.216134 0.209073 0.182173 0.190307 0.282979 0.229841 0.198012 0.197058 0.217246 0.208938 0.210338 0.245498 0.277746 0.380379 0.00000 1.25244344e-01 6.88911634e-01 3.01770342e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3183 1.7510 0.7670 1.9380 -60.0324 -67.1596 -72.4797 1.2174 4.4547 -7.9201 6.5248 -0.6023 -5.9224 1.2174 4.4547 -7.9201 102.9110 -28.0955 7.2214 23.6799 -15.5579 24.8067 25.5373 -9.7253 1.3618 -11.9012 -3581.3996 -225.6458 -463.7762 -72.4662 188.2388 -66.5817 -50.4194 32.4736 -61.7143 -647.1808 -634.0684 -121.2924 -50.9418 10.4246 -33.1793 0 -538.251034 9.657E-9 1.745E-5 4.8510195,-0.4478273,-4.4031922,0.9050739,3.3119576,-5.888416 C01 [X(C8H14O3)] 0.1252443 0.6889116 0.3017703 @ -0.000011192 -0.000013046 0.000002552 0.000047911 -0.000017317 -0.000010096 0.000021193 0.000001987 -0.000059003 0.000012918 -0.000002433 0.000009312 -0.000003356 0.000002638 0.000001081 -0.000012509 0.000001970 -0.000037812 0.000006628 -0.000003950 0.000001347 0.000001342 -0.000014018 -0.000000458 -0.000000756 0.000001770 0.000003759 0.000027928 -0.000026366 -0.000002452 -0.000063206 0.000062697 0.000052766 -0.000006317 -0.000011205 0.000002113 0.000002647 -0.000002866 0.000004961 -0.000001969 -0.000000918 -0.000005649 0.000001057 0.000005500 0.000000486 0.000002949 0.000007545 0.000008803 0.000000075 -0.000002215 0.000002564 0.000001595 -0.000001715 0.000013271 -0.000000869 -0.000008638 0.000005841 -0.000001234 -0.000003668 0.000006337 -0.000002378 -0.000000782 -0.000005005 0.000001767 0.000007336 0.000003169 -0.000017226 0.000007538 -0.000004304 -0.000008708 -0.000002652 -0.000001467 0.000001707 0.000012809 0.000007887 144.0838 AuxInfo=1/0/N:9,7,5,4,6,10,8,11,1,2,3/CRV:7.3,8.3,9.1,11.1/rA:25O1OO1CCCCC3CCC3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s7;s8;s2s3s10;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000128859 EM64L-G09RevD.01 6-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.0838 0 1 AuxInfo=1/0/N:9,7,5,4,6,10,8,11,1,2,3/CRV:7.3,8.3,9.1,11.1/rA:25O1OO1CCCCC3CCC3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s7;s8;s2s3s10;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22230.inp" -scrdir="/scratch/" chk=000128859-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 000128859 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 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 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| 0.000105 0.000036 0.095231 0.033694 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.633385e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 593.2173787202 138 320 138 43 43 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 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 0 0 0 144.0838 AuxInfo=1/0/N:9,7,5,4,6,10,8,11,1,2,3/CRV:7.3,8.3,9.1,11.1/rA:25O1OO1CCCCC3CCC3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s7;s8;s2s3s10;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.006837 0.000000 4.123094 2.322742 0.000000 2.884258 5.687246 4.484872 0.000000 4.408994 6.860225 5.260669 1.544656 0.000000 2.452632 4.490597 3.250951 1.539652 2.561914 0.000000 5.336561 8.114907 6.613607 2.575891 1.545876 3.946074 0.000000 1.255031 3.500670 3.117405 2.573193 3.937672 1.521776 5.148356 0.000000 6.797942 9.341174 7.615586 3.955694 2.575400 5.137273 1.543899 6.481645 0.000000 2.435885 2.407200 2.477951 3.985833 5.175437 2.614742 6.522024 1.554922 7.750098 0.000000 3.398510 1.397853 1.252431 4.553803 5.610804 3.242610 6.950188 2.537902 8.106973 1.519144 0.000000 2.718411 6.170135 5.283300 1.106748 2.186631 2.174859 2.822935 2.783080 4.257184 4.290870 5.132285 0.000000 2.915650 5.537198 4.461330 1.107574 2.183883 2.171749 2.802358 2.835261 4.248279 4.242101 4.557636 1.767594 0.000000 4.780697 7.246214 5.627194 2.183392 1.110688 2.805110 2.178677 4.210644 2.795674 5.325983 5.932423 2.538338 3.100069 0.000000 4.891128 6.692329 4.832513 2.184339 1.110155 2.783824 2.179201 4.231574 2.804802 5.265349 5.416896 3.102189 2.551687 1.776733 0.000000 3.209258 4.177424 2.463342 2.206467 2.843687 1.109675 4.276608 2.142520 5.306899 2.750535 2.847485 3.111202 2.547339 3.188217 2.610136 0.000000 3.096638 5.033987 3.763554 2.190629 2.787573 1.112962 4.244064 2.132303 5.252247 2.881221 3.735330 2.565167 3.099696 2.570607 3.083036 1.761140 0.000000 5.359350 8.003076 6.584160 2.804837 2.177877 4.228394 1.108923 5.283955 2.182006 6.677924 6.943911 3.152206 2.574788 3.092458 2.528935 4.450727 4.773119 0.000000 5.246741 8.463440 7.182923 2.795795 2.178403 4.236822 1.109050 5.258343 2.181802 6.718555 7.346404 2.587664 3.107971 2.535800 3.093051 4.808840 4.456650 1.774250 0.000000 7.526120 10.229766 8.576653 4.773502 3.538562 6.077260 2.203542 7.341744 1.105475 8.680188 9.042926 4.947454 4.931259 3.813578 3.819358 6.291427 6.248781 2.528727 2.529956 0.000000 7.072564 9.664975 7.913737 4.277777 2.843733 5.300604 2.198233 6.684871 1.106514 7.888565 8.371409 4.473052 4.811134 2.610321 3.171944 5.540101 5.180548 3.108368 2.547055 1.786974 0.000000 7.156598 9.260294 7.368707 4.282931 2.841710 5.292182 2.198470 6.704009 1.106461 7.852121 8.016351 4.823682 4.482790 3.154870 2.618149 5.228061 5.454851 2.549424 3.108461 1.787078 1.785951 0.000000 3.209942 3.142893 2.779528 4.254167 5.218181 2.757205 6.666764 2.177072 7.758232 1.105823 2.130853 4.565670 4.742197 5.151560 5.283407 2.858064 2.596034 6.983152 6.878980 8.750298 7.753130 7.844227 0.000000 2.554880 2.415815 3.335877 4.749246 6.055957 3.519665 7.321367 2.179226 8.621966 1.099100 2.158249 4.862231 4.945497 6.200315 6.247987 3.799404 3.757783 7.449301 7.400682 9.508340 8.758785 8.798814 1.808499 0.000000 4.803435 0.996460 2.401548 6.218128 7.293009 5.080733 8.519500 4.269092 9.686192 3.276920 1.967791 6.813035 5.967543 7.748540 6.992014 4.586972 5.682700 8.328457 8.965205 10.566387 10.070778 9.502957 3.935306 3.404993 0.000000 C8H14O3 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 0 0 0 144.0838 AuxInfo=1/0/N:9,7,5,4,6,10,8,11,1,2,3/CRV:7.3,8.3,9.1,11.1/rA:25O1OO1CCCCC3CCC3HHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s6;s7;s8;s2s3s10;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.3908930 0.3599859 0.3296009 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= 4465 NPrTT= 22428 LenC2= 4049 LenP2D= 13753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.77D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -537.900094730862 -538.008880414396 -0.108785683534 -538.104622160789 -0.095741746393 -537.443157471837 0.661464688952 -538.195531582182 -0.752374110344 -538.242349409502 -0.046817827320 -538.250743641738 -0.008394232236 -538.250939014491 -0.000195372753 -538.250959253871 -0.000020239380 -538.250961054342 -0.000001800472 -538.251013777418 -0.000052723076 -538.251013826534 -0.000000049116 -538.251013805225 0.000000021310 -538.251013838579 -0.000000033355 -538.251013839971 -0.000000001392 -538.251013840012 -0.000000000041 -538.251013840016 -0.000000000004 -538.251013840 17 5.356472111131e+02 -2.444109483026e+03 7.769938793526e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418796. IVT= 77620 IEndB= 77620 NGot= 939524096 MDV= 893448041 LenX= 893448041 LenY= 893428556 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= 9591 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348568. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.24D-15 1.28D-09 XBig12= 1.33D+02 3.73D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.24D-15 1.28D-09 XBig12= 5.23D+01 2.03D+00. 75 vectors produced by pass 2 Test12= 5.24D-15 1.28D-09 XBig12= 8.11D-02 3.51D-02. 75 vectors produced by pass 3 Test12= 5.24D-15 1.28D-09 XBig12= 3.84D-05 6.00D-04. 37 vectors produced by pass 4 Test12= 5.24D-15 1.28D-09 XBig12= 3.21D-09 1.27D-05. 3 vectors produced by pass 5 Test12= 5.24D-15 1.28D-09 XBig12= 2.36D-13 5.79D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 340 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.091 -0.488 92.160 -3.264 -2.120 76.886 158.029 5.160 182.057 -8.257 -14.760 132.809 (Enter /mnt/data/applications/G09/g09/l716.exe) PT717.800S Thu Jul 6 09:36:56 2017 -18.82633 -18.78235 -18.77176 -10.05748 -10.00740 -9.93429 -9.91013 -9.89284 -9.88985 -9.88859 -9.87941 -1.03259 -0.96838 -0.95216 -0.73930 -0.72163 -0.68762 -0.62957 -0.58445 -0.54804 -0.51481 -0.48593 -0.46514 -0.44536 -0.42825 -0.42320 -0.39778 -0.39373 -0.39044 -0.36900 -0.35828 -0.35268 -0.35103 -0.34235 -0.32087 -0.31342 -0.29427 -0.28978 -0.28646 -0.28014 -0.27581 -0.24867 -0.21471 -0.08475 -0.05920 0.02663 0.07462 0.08476 0.09658 0.10929 0.11829 0.12540 0.13363 0.14230 0.14426 0.15553 0.16257 0.16663 0.17377 0.17857 0.18111 0.19295 0.20483 0.21416 0.22393 0.22680 0.24180 0.24356 0.24830 0.27006 0.27361 0.28703 0.30690 0.31265 0.32658 0.33659 0.34036 0.35092 0.35734 0.37119 0.39116 0.39953 0.41635 0.44008 0.45583 0.45814 0.47019 0.47617 0.49337 0.50245 0.50828 0.54516 0.58871 0.61408 0.64408 0.68153 0.70455 0.73628 0.76110 0.78335 0.81688 0.82852 0.85324 0.87225 0.89437 0.90781 0.93234 0.95334 0.98195 0.99876 1.01197 1.02697 1.05119 1.08397 1.09906 1.10831 1.14065 1.16089 1.17495 1.19062 1.21961 1.27476 1.34401 1.47978 1.55126 1.64342 1.66777 22.34087 22.46817 22.52472 22.58837 22.60600 22.63801 22.67130 22.68056 41.43022 41.49857 41.52421 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 23 24 25 O O O C C C C C C C C H H H H H H H H H H H H H H -0.184115 -0.399444 -0.237328 -0.365012 -0.341186 -0.505292 -0.356263 0.199074 -0.694978 -0.568086 0.207004 0.216127 0.209089 0.182169 0.190290 0.282978 0.229824 0.198024 0.197060 0.217236 0.208922 0.210322 0.245466 0.277742 0.380379 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O C C C C C C C C -0.184115 -0.019066 -0.237328 0.060204 0.031273 0.007510 0.038820 0.199074 -0.058498 -0.044878 0.207004 0.00000 1.54155196e-01 -5.00400635e-01 5.54315256e-01 1.20090870e+02 -4.87574649e-01 9.21600127e+01 -3.26365956e+00 -2.11969118e+00 7.68858749e+01 -5.1263 0.0007 0.0008 0.0009 4.6532 7.5143 24.4981 35.9842 43.6332 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.3889 35.8841 43.6210 60.7853 88.0500 104.3684 119.0442 168.8762 214.1159 229.3288 257.0430 379.9145 400.4019 435.3233 478.7559 504.0833 575.6311 636.5924 692.8525 722.8389 749.7481 813.5583 827.8315 870.1574 899.5093 923.5143 957.9040 1007.9200 1033.9237 1065.3965 1077.1580 1098.2762 1103.7363 1124.7401 1179.3711 1196.9645 1236.2290 1245.2659 1260.2512 1286.3068 1291.0638 1309.2694 1326.8350 1352.6049 1362.4937 1389.3851 1430.5954 1438.7577 1464.6403 1469.3210 1477.1253 1479.0956 1487.9946 1634.9431 1654.0224 2948.4287 2953.0569 2969.3722 2972.4939 2991.1929 2993.6462 3001.4257 3021.7392 3023.5079 3054.3982 3069.0892 3072.2681 3130.1135 3508.2775 6.0855 2.9953 2.3795 4.7871 3.6197 2.4455 1.9285 3.4719 3.5988 1.1386 5.4316 3.4017 2.5744 3.1161 3.0459 2.7258 3.4744 1.4895 2.5329 1.1554 1.3058 2.0984 2.5054 2.2719 1.7861 2.3962 1.3381 3.1396 2.2908 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