Gaussian 09 GINC-KIMIK2132 CBGUSER 000041771 EM64L-G09RevD.01 9-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 200.14859999999993 0 1 AuxInfo=1/0/N:16,11,12,8,15,4,14,6,3,7,10,9,5,13,2,1/E:(2,3)/CRV:5.3,7.3,8.3,10.3,12.3,13.3,14.3,15.1/rA:38OO1CCC3C3C3CC3CCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s1s7;s9;s9;s1s2;s13;s14;s15;s3;s3;s4;s4;s6;s7;s8;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31324.inp" -scrdir="/scratch/" chk=000041771.chk nprocshared=8 mem=31GB #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 000041771 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0 0 0 0 0 1 1 1 1 1 1 1 1 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 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 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 16 10 13 13 4 5 17 18 6 19 20 7 8 9 21 10 22 23 24 25 11 12 26 27 28 29 30 31 32 33 14 15 34 16 35 36 37 38 1.4213 1.3648 1.2208 1.5344 1.5143 1.0985 1.0971 1.5037 1.0972 1.0933 1.3474 1.5074 1.3464 1.0898 1.4955 1.0892 1.0956 1.095 1.0923 1.5057 1.5021 1.0952 1.0968 1.0949 1.0951 1.0951 1.0955 1.0913 1.095 1.4788 1.3393 1.0848 1.4936 1.0868 1.0944 1.0947 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 4 4 4 5 5 17 3 3 3 6 6 19 3 3 7 4 4 9 5 5 10 5 5 5 23 23 24 6 6 11 1 1 1 7 7 26 9 9 9 28 28 29 9 9 9 31 31 32 1 1 2 13 13 15 14 14 16 15 15 15 36 36 37 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 13 5 17 18 17 18 18 6 19 20 19 20 20 7 8 8 9 21 21 10 22 22 23 24 25 24 25 25 11 12 12 7 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 2 14 14 15 34 34 16 35 35 36 37 38 37 38 38 115.8365 113.757 109.0337 109.5923 109.0142 109.6199 105.4906 112.6035 108.5134 109.6013 107.7677 112.4012 105.6274 124.8453 115.1461 119.9918 128.1212 113.9727 117.9046 127.9672 117.4464 114.5734 109.9384 109.8929 114.4248 108.0636 106.1914 108.0923 120.3223 125.3601 114.3141 108.5976 110.6781 109.462 112.011 108.6119 107.4321 110.2643 112.4599 110.1816 107.646 108.5536 107.6049 109.9178 113.8601 110.0826 106.909 108.2679 107.6074 126.5837 107.9964 125.4198 119.9621 118.5588 121.4791 123.3674 120.5988 116.0338 109.8956 112.2967 109.9015 108.1514 108.3259 108.1646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 13 13 13 10 10 5 5 5 17 17 17 18 18 18 4 4 17 17 18 18 3 3 19 19 20 20 3 3 8 8 3 3 3 7 7 7 4 4 21 21 5 5 5 22 22 22 6 6 6 12 12 12 6 6 6 11 11 11 1 1 2 2 13 13 34 34 14 14 14 35 35 35 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 15 15 10 10 10 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 7 26 27 2 14 6 19 20 6 19 20 6 19 20 7 8 7 8 7 8 9 21 9 21 9 21 10 22 10 22 23 24 25 23 24 25 11 12 11 12 1 26 27 1 26 27 28 29 30 28 29 30 31 32 33 31 32 33 15 34 15 34 16 35 16 35 36 37 38 36 37 38 -179.9963 -56.6522 61.5757 -0.0056 -179.966 -60.575 -179.7842 65.3305 61.3226 -57.8866 -172.7719 176.3266 57.1174 -57.7678 90.7342 -87.7642 -31.1741 150.3274 -146.1824 35.3191 114.305 -65.249 -126.0526 54.3934 -10.0734 170.3727 -178.4237 0.1878 0.0069 178.6184 47.6675 -71.1511 167.0426 -130.9097 110.2717 -11.5346 -179.6147 1.0995 -0.0759 -179.3617 88.1176 -34.4225 -152.9185 -90.5274 146.9324 28.4364 -120.1308 0.0205 120.0623 59.2301 179.3813 -60.5768 -123.9669 -4.0637 116.8591 56.7095 176.6127 -62.4644 179.9556 -0.0166 -0.0054 -179.9777 -179.9821 0.0196 -0.0106 179.991 120.4374 0.0077 -120.4429 -59.5642 -179.9939 59.5555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 228 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 38 38 38 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= 9870 NPrTT= 49230 LenC2= 8937 LenP2D= 28515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.55D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00176 0.00247 0.00411 0.00501 0.00668 0.00695 0.00850 0.01024 0.01055 0.01364 0.01511 0.01668 0.01683 0.02024 0.02302 0.02397 0.02880 0.03233 0.03522 0.04549 0.04854 0.05421 0.05615 0.05913 0.06400 0.06607 0.06863 0.06974 0.07096 0.07115 0.07269 0.07309 0.07422 0.07434 0.09332 0.09461 0.11362 0.12754 0.13281 0.13873 0.15442 0.15653 0.15846 0.15961 0.15993 0.15998 0.16007 0.16014 0.16018 0.16033 0.16059 0.16095 0.16127 0.16180 0.16320 0.16779 0.19513 0.21526 0.22054 0.22189 0.22754 0.23275 0.24283 0.25042 0.25253 0.25440 0.25944 0.26984 0.28252 0.28943 0.30876 0.31805 0.31882 0.32037 0.32384 0.32569 0.33122 0.33682 0.33884 0.34018 0.34072 0.34153 0.34175 0.34212 0.34235 0.34247 0.34280 0.34290 0.34309 0.34323 0.34395 0.34500 0.34637 0.34737 0.34851 0.34908 0.35082 0.35317 0.35724 0.36247 0.37590 0.38466 0.54764 0.56488 0.57039 0.59077 0.90477 RFO step: Lambda=-3.92824551D-08. 1 2 3 0.00132928 0.00000153 0.00000000 0.00000141 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.86601 2.64845 2.37819 2.97015 2.87941 2.09041 2.09693 2.86357 2.09476 2.08998 2.58114 2.86947 2.57877 2.08212 2.84012 2.07458 2.09239 2.09389 2.08183 2.87356 2.86966 2.07810 2.08698 2.09507 2.08629 2.09528 2.09436 2.08326 2.09354 2.80206 2.57432 2.07002 2.84353 2.07990 2.09320 2.08467 2.09321 2.01868 1.97368 1.89160 1.88604 1.92290 1.91434 1.87215 1.97036 1.87444 1.90787 1.90509 1.94450 1.85679 2.09619 2.00995 2.17693 2.23308 2.00190 2.04760 2.21156 2.06916 2.00212 1.92946 1.92783 1.98091 1.85778 1.87655 1.88630 2.10944 2.17388 1.99963 1.93958 1.79671 1.86733 1.98563 1.93829 1.92818 1.93900 1.95259 1.93314 1.88771 1.86237 1.88567 1.92052 1.97345 1.93324 1.87452 1.87117 1.88713 2.15293 1.91933 2.21091 2.11300 2.03853 2.13164 2.18686 2.04553 2.05080 1.93170 1.95784 1.93024 1.89306 1.85521 1.89230 1.45504 -2.69618 -0.66359 0.01733 -3.13067 -1.26622 2.91616 0.90853 0.87105 -1.22976 3.04580 2.89449 0.79369 -1.21394 1.74901 -1.37712 -0.37070 2.78635 -2.42771 0.72934 1.78217 -1.32043 -2.41784 0.76276 -0.37245 2.80814 -3.10234 0.00953 0.02223 3.13410 0.87376 -1.17782 2.98385 -2.25156 1.98004 -0.14148 -3.10880 0.00771 -0.00709 3.10942 1.76643 -0.25173 -2.44020 -1.34642 2.91861 0.73013 -2.10595 0.00568 2.11061 1.05836 -3.11320 -1.00827 -1.93028 0.16569 2.28700 1.18764 -2.99957 -0.87826 -3.13392 0.00148 0.00101 3.13640 3.13748 -0.00282 0.00241 -3.13789 2.12217 0.00522 -2.10973 -1.02072 -3.13767 1.03057 0.00003 0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00004 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 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 0.00006 0.00005 -0.00003 -0.00003 -0.00002 -0.00001 0.00001 -0.00004 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00006 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00004 -0.00009 0.00008 -0.00002 0.00007 -0.00003 0.00000 0.00001 0.00006 -0.00004 0.00000 -0.00003 0.00000 0.00011 0.00002 -0.00013 0.00001 -0.00003 0.00002 -0.00002 -0.00002 0.00004 0.00013 -0.00003 -0.00006 0.00001 -0.00002 -0.00002 -0.00003 0.00008 -0.00004 0.00004 -0.00003 0.00006 -0.00016 -0.00001 0.00011 0.00003 0.00000 -0.00004 -0.00001 0.00000 0.00002 0.00002 0.00010 -0.00002 -0.00004 -0.00006 0.00000 0.00006 -0.00004 -0.00002 -0.00007 0.00001 0.00005 0.00003 -0.00001 -0.00003 -0.00005 0.00000 0.00002 0.00000 0.00001 0.00001 0.00119 0.00100 0.00114 -0.00006 0.00004 -0.00037 -0.00042 -0.00043 -0.00030 -0.00034 -0.00035 -0.00027 -0.00031 -0.00032 0.00026 0.00034 0.00018 0.00025 0.00016 0.00023 0.00020 0.00019 0.00028 0.00026 0.00026 0.00025 0.00007 0.00023 -0.00001 0.00015 -0.00015 -0.00022 -0.00013 -0.00008 -0.00015 -0.00005 0.00002 0.00016 0.00003 0.00017 0.00038 0.00049 0.00047 0.00022 0.00033 0.00031 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0.00008 -0.00028 0.00009 0.00004 0.00007 0.00010 -0.00002 -0.00004 0.00018 -0.00004 0.00000 -0.00007 -0.00003 0.00009 0.00000 -0.00009 0.00003 -0.00004 0.00003 -0.00001 -0.00003 0.00005 0.00014 -0.00010 -0.00003 0.00004 0.00000 -0.00006 -0.00003 0.00007 -0.00004 -0.00004 -0.00002 0.00001 -0.00014 -0.00011 0.00032 0.00008 -0.00003 -0.00007 0.00003 -0.00005 0.00003 -0.00009 0.00007 0.00002 -0.00006 0.00001 0.00005 0.00002 -0.00008 0.00007 0.00000 -0.00007 0.00007 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00001 0.00040 0.00020 0.00055 0.00004 0.00011 -0.00043 -0.00053 -0.00058 -0.00045 -0.00056 -0.00060 -0.00040 -0.00050 -0.00055 0.00019 0.00032 0.00021 0.00033 0.00012 0.00025 0.00068 0.00037 0.00088 0.00058 0.00081 0.00051 0.00029 0.00035 0.00015 0.00021 0.00003 -0.00005 0.00011 0.00016 0.00008 0.00025 -0.00026 -0.00022 0.00005 0.00009 0.00064 0.00078 0.00056 0.00058 0.00072 0.00050 -0.00176 -0.00168 -0.00170 -0.00180 -0.00171 -0.00174 -0.00287 -0.00297 -0.00284 -0.00284 -0.00293 -0.00280 -0.00008 -0.00002 -0.00001 0.00005 0.00014 0.00005 0.00008 -0.00001 -0.00004 -0.00001 0.00000 0.00006 0.00008 0.00009 2.86606 2.64855 2.37814 2.97013 2.87942 2.09041 2.09692 2.86355 2.09479 2.08998 2.58113 2.86947 2.57877 2.08214 2.84018 2.07459 2.09239 2.09390 2.08187 2.87359 2.86963 2.07807 2.08697 2.09507 2.08629 2.09529 2.09433 2.08325 2.09356 2.80210 2.57432 2.07001 2.84353 2.07992 2.09320 2.08469 2.09321 2.01876 1.97340 1.89169 1.88609 1.92298 1.91444 1.87214 1.97032 1.87462 1.90783 1.90509 1.94443 1.85676 2.09628 2.00995 2.17684 2.23310 2.00186 2.04762 2.21155 2.06912 2.00217 1.92959 1.92773 1.98089 1.85782 1.87656 1.88624 2.10941 2.17395 1.99959 1.93954 1.79669 1.86735 1.98549 1.93818 1.92850 1.93909 1.95257 1.93307 1.88775 1.86232 1.88570 1.92043 1.97352 1.93326 1.87446 1.87118 1.88718 2.15294 1.91925 2.21098 2.11300 2.03845 2.13172 2.18687 2.04552 2.05079 1.93169 1.95782 1.93026 1.89305 1.85523 1.89229 1.45544 -2.69598 -0.66304 0.01737 -3.13056 -1.26665 2.91562 0.90795 0.87059 -1.23032 3.04520 2.89409 0.79318 -1.21449 1.74920 -1.37680 -0.37049 2.78669 -2.42758 0.72960 1.78284 -1.32005 -2.41696 0.76333 -0.37164 2.80865 -3.10206 0.00987 0.02237 3.13430 0.87379 -1.17787 2.98396 -2.25140 1.98013 -0.14123 -3.10906 0.00749 -0.00704 3.10951 1.76707 -0.25094 -2.43964 -1.34584 2.91933 0.73063 -2.10771 0.00400 2.10891 1.05656 -3.11492 -1.01001 -1.93315 0.16272 2.28417 1.18481 -3.00250 -0.88106 -3.13400 0.00146 0.00100 3.13645 3.13762 -0.00277 0.00250 -3.13789 2.12213 0.00521 -2.10973 -1.02067 -3.13759 1.03065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000010 0.007441 0.001329 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.270492e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 16 10 13 13 4 5 17 18 6 19 20 7 8 9 21 10 22 23 24 25 11 12 26 27 28 29 30 31 32 33 14 15 34 16 35 36 37 38 1.5166 1.4015 1.2585 1.5717 1.5237 1.1062 1.1096 1.5153 1.1085 1.106 1.3659 1.5185 1.3646 1.1018 1.5029 1.0978 1.1072 1.108 1.1017 1.5206 1.5186 1.0997 1.1044 1.1087 1.104 1.1088 1.1083 1.1024 1.1079 1.4828 1.3623 1.0954 1.5047 1.1006 1.1077 1.1032 1.1077 -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 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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 4 4 4 5 5 17 3 3 3 6 6 19 3 3 7 4 4 9 5 5 10 5 5 5 23 23 24 6 6 11 1 1 1 7 7 26 9 9 9 28 28 29 9 9 9 31 31 32 1 1 2 13 13 15 14 14 16 15 15 15 36 36 37 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 13 5 17 18 17 18 18 6 19 20 19 20 20 7 8 8 9 21 21 10 22 22 23 24 25 24 25 25 11 12 12 7 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 2 14 14 15 34 34 16 35 35 36 37 38 37 38 38 115.6618 113.0833 108.3804 108.0623 110.1743 109.6838 107.2665 112.8936 107.3977 109.313 109.1533 111.4118 106.386 120.1031 115.1614 124.729 127.9458 114.7004 117.3186 126.7132 118.5539 114.7133 110.5499 110.4563 113.4979 106.4429 107.5185 108.077 120.8619 124.554 114.5701 111.1296 102.9438 106.9904 113.7684 111.0559 110.4767 111.0968 111.8754 110.7606 108.158 106.7062 108.0411 110.0375 113.0705 110.7667 107.4022 107.2104 108.1244 123.3536 109.9695 126.6757 121.0658 116.799 122.1342 125.2977 117.2001 117.5022 110.6781 112.1761 110.5946 108.4641 106.2955 108.4207 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 13 13 13 10 10 5 5 5 17 17 17 18 18 18 4 4 17 17 18 18 3 3 19 19 20 20 3 3 8 8 3 3 3 7 7 7 4 4 21 21 5 5 5 22 22 22 6 6 6 12 12 12 6 6 6 11 11 11 1 1 2 2 13 13 34 34 14 14 14 35 35 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 15 10 10 10 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 7 26 27 2 14 6 19 20 6 19 20 6 19 20 7 8 7 8 7 8 9 21 9 21 9 21 10 22 10 22 23 24 25 23 24 25 11 12 11 12 1 26 27 1 26 27 28 29 30 28 29 30 31 32 33 31 32 33 15 34 15 34 16 35 16 35 36 37 38 36 37 83.3674 -154.4798 -38.0209 0.9928 -179.374 -72.5492 167.0834 52.055 49.9074 -70.46 174.5115 165.8422 45.4748 -69.5536 100.2112 -78.9031 -21.2395 159.6462 -139.0974 41.7883 102.1107 -75.6548 -138.5318 43.7027 -21.3397 160.8947 -177.7512 0.5458 1.2734 179.5704 50.0629 -67.4842 170.9618 -129.0048 113.4481 -8.1059 -178.1212 0.4418 -0.4061 178.1569 101.2093 -14.4229 -139.813 -77.1441 167.2238 41.8336 -120.6618 0.3253 120.9293 60.6395 -178.3734 -57.7694 -110.5968 9.4934 131.0356 68.0469 -171.8629 -50.3207 -179.5603 0.0848 0.0576 179.7027 179.7642 -0.1617 0.1383 -179.7876 121.5913 0.2991 -120.8786 -58.483 -179.7752 -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|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:16,11,12,8,15,4,14,6,3,7,10,9,5,13,2,1/E:(2,3)/CRV:5.3,7.3,8.3,10.3,12.3,13.3,14.3,15.1/rA:38OO1CCC3C3C3CC3CCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s1s7;s9;s9;s1s2;s13;s14;s15;s3;s3;s4;s4;s6;s7;s8;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310632 0.000000 4.582224 6.586869 0.000000 4.968687 7.188273 1.534417 0.000000 3.250329 5.124534 1.514346 2.553405 0.000000 4.506354 6.806353 2.527697 1.503717 3.060936 0.000000 2.369028 4.196797 2.537801 3.414477 1.347412 3.354747 0.000000 3.541121 5.080580 2.550599 3.372621 1.507418 4.115144 2.473547 0.000000 4.166341 6.445099 3.594016 2.563869 3.691940 1.346351 3.779997 4.499886 0.000000 1.421288 2.728195 3.959523 4.759578 2.555653 4.564173 1.495491 3.023627 4.642534 0.000000 4.493368 6.605150 4.818307 3.920945 4.800272 2.475220 4.511014 5.728459 1.505700 5.145994 0.000000 4.227300 6.376018 4.179295 3.144308 4.047768 2.531769 4.333424 4.350491 1.502135 4.942106 2.527064 0.000000 1.364757 1.220832 5.908842 6.301530 4.516602 5.811514 3.635237 4.563650 5.324677 2.360781 5.471299 5.211475 0.000000 2.301441 2.402102 6.666298 6.741037 5.402021 6.078330 4.651778 5.400574 5.281592 3.629294 5.232244 4.938630 1.478838 0.000000 3.555965 2.860056 7.985514 8.062776 6.686903 7.390219 5.924835 6.574997 6.529741 4.780534 6.370624 6.095444 2.441109 1.339299 0.000000 4.793049 4.353622 8.996882 8.860548 7.802343 8.091846 7.124466 7.671386 7.052859 6.116765 6.747265 6.469782 3.847055 2.494966 1.493567 0.000000 4.958909 6.900529 1.098520 2.158843 2.141019 2.779558 2.704984 3.423084 3.991504 4.184809 4.984035 4.875662 6.289961 7.130790 8.453761 9.510644 0.000000 5.379195 7.240232 1.097105 2.164962 2.147697 3.465674 3.350500 2.644929 4.520489 4.662699 5.829500 4.914604 6.648297 7.454389 8.744475 9.775286 1.747614 0.000000 6.033966 8.251553 2.151181 1.097245 3.478837 2.114734 4.348787 4.286974 3.262461 5.759772 4.495166 3.924585 7.376685 7.808729 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13234 0.85925 0.95194 0.87748 1.04204 1.16562 1.24435 0.18122 0.33330 0.43663 1.13246 0.85923 0.97368 0.83473 1.22646 1.13349 1.04609 0.38679 0.26580 0.37592 1.17425 0.81416 0.72522 0.66989 0.87770 0.87589 0.93301 0.12683 0.11535 0.23355 1.17425 0.81418 0.72752 0.63144 0.91667 0.85610 0.91398 0.20062 0.07244 0.16998 1.17447 0.81399 0.76008 0.36460 0.90148 0.75454 0.89430 -0.14834 0.17080 -0.14725 1.17440 0.81404 0.74948 0.48570 0.85784 0.84855 0.90010 0.13197 0.16095 0.19378 1.17435 0.81401 0.74625 0.50083 0.88419 0.81011 0.92966 0.06730 0.23405 0.16836 1.17417 0.81426 0.72458 0.73448 0.93555 0.92045 0.89279 0.25324 0.22419 0.18438 1.17444 0.81409 0.75943 0.34062 0.84417 0.84306 0.87432 0.04854 0.06901 -0.19058 1.17427 0.81414 0.74507 0.62495 0.87531 0.80340 0.96706 0.07500 0.08543 0.23317 1.17419 0.81429 0.72781 0.71313 0.92428 0.91386 0.90300 0.23253 0.20488 0.18961 1.17417 0.81427 0.72603 0.71662 0.92363 0.92823 0.89512 0.22898 0.22615 0.16671 1.17452 0.81402 0.80850 0.18157 0.81479 0.92018 0.76074 0.06583 0.06463 0.14874 1.17437 0.81403 0.75878 0.49621 0.94057 0.89490 0.79984 0.05403 0.17610 0.24819 1.17449 0.81410 0.76752 0.46334 0.95075 0.91384 0.70950 0.04315 0.05885 0.19323 1.17417 0.81434 0.72868 0.69922 0.93226 0.89219 0.92472 0.21455 0.14848 0.20580 0.51696 0.26116 0.51741 0.27257 0.51657 0.26610 0.52052 0.26898 0.52237 0.25806 0.52160 0.25281 0.51365 0.25997 0.51295 0.25455 0.51721 0.23332 0.51684 0.24800 0.51775 0.24964 0.51328 0.27314 0.51542 0.25610 0.51250 0.26476 0.51208 0.26281 0.51760 0.25608 0.51276 0.26804 0.51618 0.23029 0.51630 0.22102 0.51007 0.25569 0.51412 0.25603 0.51014 0.25591 -0.9124 1.8746 -0.9895 2.3078 -91.6451 -99.1985 -95.5183 12.9605 -2.6095 0.8108 3.8089 -3.7446 -0.0643 12.9605 -2.6095 0.8108 47.3767 -3.7825 15.6387 -3.6242 27.5388 -12.7188 -3.2300 -8.4274 -4.7285 -0.9085 -4308.0767 -1851.9328 -528.7816 177.8242 -60.1037 -1.4217 -0.8908 -1.7021 -16.3724 -1151.7623 -853.2178 -396.9040 10.1417 0.0256 -17.2728 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 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:16,11,12,8,15,4,14,6,3,7,10,9,5,13,2,1/E:(2,3)/CRV:5.3,7.3,8.3,10.3,12.3,13.3,14.3,15.1/rA:38OO1CCC3C3C3CC3CCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s1s7;s9;s9;s1s2;s13;s14;s15;s3;s3;s4;s4;s6;s7;s8;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.342524 0.000000 4.731632 5.486206 0.000000 5.173163 6.026811 1.571735 0.000000 3.466604 4.609227 1.523716 2.582630 0.000000 4.781503 5.303089 2.572869 1.515334 3.217142 0.000000 2.490438 3.288462 2.505003 3.474680 1.365881 3.569451 0.000000 3.946486 5.623749 2.568044 3.312680 1.518457 4.203978 2.556262 0.000000 4.237012 4.931618 3.564400 2.588739 3.699163 1.364627 3.802086 4.499172 0.000000 1.516626 2.768358 3.941498 4.809068 2.564920 4.778686 1.502927 3.129820 4.658827 0.000000 4.635590 4.784402 4.829870 3.964144 4.918210 2.510661 4.676894 5.847407 1.520624 5.337083 0.000000 3.904685 5.256042 4.040624 3.158236 3.756670 2.553222 3.984559 4.059384 1.518561 4.507567 2.557079 0.000000 1.401497 1.258482 5.410749 5.769872 4.377777 5.057331 3.202497 5.152869 4.439237 2.470894 4.383845 4.439559 0.000000 2.362686 2.451850 6.445301 6.502647 5.477371 5.597852 4.466902 6.107540 4.662702 3.768111 4.290968 4.483817 1.482785 0.000000 3.642761 2.941641 7.435251 7.423749 6.608967 6.338369 5.537202 7.372104 5.386996 4.935494 4.646771 5.427890 2.477723 1.362270 0.000000 4.907338 4.446163 8.664265 8.465118 7.877991 7.294858 6.903082 8.541947 6.189011 6.303493 5.267023 6.111624 3.901593 2.547333 1.504731 0.000000 4.954810 5.214722 1.106198 2.188722 2.169790 2.731940 2.626178 3.485633 3.832113 4.122557 4.843965 4.624808 5.384642 6.500556 7.350026 8.636354 0.000000 5.605719 6.455264 1.109646 2.187045 2.166111 3.491995 3.320203 2.703044 4.537827 4.662422 5.863847 4.889759 6.391429 7.463359 8.495997 9.733013 1.784284 0.000000 6.257679 6.962808 2.177385 1.108500 3.496721 2.151105 4.429042 4.163911 3.366264 5.828918 4.605169 4.065936 6.795746 7.527653 8.380257 9.396593 2.559216 2.390995 0.000000 5.225233 6.465961 2.200756 1.105970 2.771416 2.177855 3.825248 2.979286 2.786013 4.962718 4.287630 2.807299 6.008699 6.622580 7.646099 8.601083 3.098379 2.576536 1.773034 0.000000 5.362520 5.421628 3.012282 2.214858 3.860198 1.101810 4.032112 5.041898 2.110988 5.304254 2.670359 3.525823 5.405083 5.985753 6.545165 7.519078 2.760734 3.896010 2.460890 3.109983 0.000000 2.942981 2.914067 2.678361 3.574218 2.122335 3.378277 1.097819 3.533796 3.724827 2.200819 4.352364 4.292450 3.174293 4.465438 5.324336 6.729566 2.353294 3.600518 4.414437 4.191311 3.545637 0.000000 4.483854 6.265439 2.769293 2.983294 2.170727 3.963712 3.318240 1.107245 4.200547 3.964401 5.649503 3.590036 5.671149 6.430028 7.685474 8.731585 3.834097 2.858630 3.778688 2.314810 4.921667 4.200788 0.000000 4.857318 6.400606 2.898940 3.869703 2.170142 4.977164 3.235494 1.108040 5.457831 3.819356 6.831701 5.106798 6.051757 7.101171 8.358487 9.573927 3.758796 2.612405 4.519120 3.591325 5.723718 4.145262 1.774345 0.000000 3.436245 5.381524 3.530393 4.213111 2.203025 4.873441 2.742278 1.101657 4.901253 2.739335 6.128247 4.232081 4.773487 5.662289 6.986674 8.122004 4.348881 3.775244 5.149947 3.820268 5.745674 3.829658 1.781571 1.788560 0.000000 2.063156 3.756829 4.286482 5.176085 2.776635 5.376921 2.190965 2.771068 5.243842 1.099681 6.078590 4.817744 3.286999 4.399341 5.658772 6.933385 4.678137 4.821557 6.196239 5.127550 6.036358 3.122437 3.644984 3.361237 2.070482 0.000000 2.121011 2.432045 4.616704 5.624381 3.370954 5.528067 2.161278 4.052974 5.470931 1.104383 5.973675 5.482645 2.567762 3.987919 4.976560 6.417758 4.576202 5.303748 6.584033 5.908781 5.888471 2.467491 4.972493 4.576129 3.686280 1.810709 0.000000 5.441743 5.722762 5.693172 4.628029 5.814001 3.246642 5.675124 6.589695 2.180612 6.269407 1.108663 2.843339 5.210431 4.857867 5.108939 5.434899 5.798284 6.670034 5.172041 4.789461 3.450287 5.429602 6.245938 7.593703 6.843768 6.931718 6.956585 0.000000 5.234778 4.947927 4.942020 4.148807 5.253601 2.636085 4.961039 6.371237 2.186814 5.768114 1.104017 3.515209 4.822740 4.879126 5.058620 5.737493 4.724476 5.966008 4.613454 4.709742 2.319494 4.409942 6.253210 7.273577 6.758513 6.616600 6.271351 1.791890 0.000000 3.950122 3.969435 5.212638 4.609686 5.000131 3.244497 4.492168 5.920570 2.176454 4.864304 1.108774 2.816441 3.498395 3.241699 3.539391 4.202575 5.203193 6.295403 5.392097 4.896921 3.447170 4.180519 5.862799 6.949355 6.020308 5.645417 5.415020 1.779115 1.790654 0.000000 2.935811 4.483930 4.315889 3.802880 3.651272 3.211185 3.583026 3.926628 2.165095 3.762875 2.885109 1.108286 3.525264 3.528995 4.598105 5.348043 4.852535 5.214160 4.825448 3.516875 4.109889 3.980436 3.687397 5.030507 3.835197 4.060351 4.720703 3.307560 3.868238 2.703441 0.000000 4.253391 5.850017 3.637127 2.764045 3.381676 2.732474 3.960355 3.366358 2.198493 4.574140 3.519848 1.102415 5.050279 5.276132 6.338386 7.086806 4.436986 4.299580 3.652528 2.080758 3.822369 4.459474 2.687364 4.345660 3.644343 4.686658 5.626889 3.817527 4.366270 3.862768 1.781695 0.000000 4.707492 6.026743 5.071576 4.019159 4.851488 3.328064 5.072079 5.038934 2.174018 5.491256 2.761588 1.107852 5.134673 4.878411 5.690097 6.110165 5.651153 5.875253 4.787528 3.578191 4.208053 5.348796 4.451358 6.073088 5.148602 5.762301 6.453864 2.596896 3.798063 3.061834 1.783874 1.789556 0.000000 2.478661 3.375251 6.587141 6.520842 5.553652 5.705573 4.737192 5.937367 4.640959 3.994555 4.423974 4.117670 2.205265 1.095406 2.154797 2.830391 6.818386 7.559506 7.575397 6.457574 6.261740 4.947821 6.131452 6.971483 5.400858 4.397615 4.430531 4.829958 5.208541 3.457367 3.095539 4.858704 4.375470 0.000000 4.005861 2.599734 7.498761 7.605532 6.759043 6.496112 5.582768 7.689334 5.715503 5.066646 4.913230 6.003646 2.646589 2.106630 1.100634 2.237226 7.253796 8.563511 8.508624 7.973445 6.537199 5.184613 8.098736 8.614429 7.382262 5.915696 4.909439 5.496986 5.096227 3.855011 5.241949 6.903186 6.372900 3.102836 0.000000 5.586541 4.942092 8.876817 8.544129 8.261898 7.250855 7.334872 9.029334 6.148578 6.933549 5.011048 6.253509 4.527323 3.273518 2.160619 1.107673 8.785307 9.970743 9.394933 8.743243 7.361694 7.042859 9.153166 10.076003 8.722695 7.646478 7.073143 5.058426 5.360735 4.031799 5.651164 7.299591 6.163120 3.607143 2.597901 0.000000 4.925233 4.980927 8.743084 8.450075 7.902335 7.346409 7.051170 8.392504 6.136200 6.410403 5.336810 5.808872 4.187068 2.709787 2.175846 1.103162 8.852187 9.781466 9.407825 8.444702 7.711336 7.030011 8.484598 9.451984 7.912519 6.902462 6.673733 5.370362 5.985838 4.325632 5.029123 6.746031 5.675852 2.539379 3.145334 1.793854 0.000000 5.576467 4.937635 9.565887 9.464117 8.713831 8.319129 7.659518 9.365887 7.251937 6.927292 6.336964 7.167059 4.521644 3.268818 2.159573 1.107681 9.500433 10.625456 10.408053 9.616154 8.513407 7.477829 9.626258 10.366607 8.879778 7.529584 6.905719 6.526138 6.749612 5.263240 6.353663 8.114301 7.188014 3.598940 2.599902 1.772692 1.793370 0.000000 0.6672895 0.3084292 0.2432455 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= 199 199 199 199 199 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 9870 NPrTT= 49230 LenC2= 9042 LenP2D= 28997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.73D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 201 201 201 201 201 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -695.713486942612 -695.865902039611 -0.152415096998 -696.001193161650 -0.135291122039 -694.958120032600 1.043073129050 -696.029996419665 -1.071876387065 -696.140396027816 -0.110399608151 -696.143404884917 -0.003008857101 -696.143912058139 -0.000507173221 -696.143971801288 -0.000059743149 -696.143979646799 -0.000007845511 -696.144079410794 -0.000099763995 -696.144079577221 -0.000000166426 -696.144079627519 -0.000000050299 -696.144079786440 -0.000000158921 -696.144079800825 -0.000000014385 -696.144079801528 -0.000000000703 -696.144079801594 -0.000000000066 -696.144079801605 -0.000000000011 -696.144079802 18 6.935277958896e+02 -3.798827147315e+03 1.320372172777e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078295. IVT= 146330 IEndB= 146330 NGot= 4160749568 MDV= 3941978734 LenX= 3941978734 LenY= 3941936677 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.58958332e-01 7.37530586e-01 -3.89297938e-01 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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003889473 0.022638939 -0.006714261 0.019889496 -0.048707990 0.010977891 0.004232753 -0.010836871 0.011684685 -0.000897375 0.007802621 -0.000879427 0.004895709 -0.005358576 -0.017145581 -0.008512567 -0.006161683 -0.002757957 -0.006572170 0.003746482 0.018054835 -0.001413981 0.001803298 -0.003629459 0.003290639 0.005041719 0.001095638 -0.027162833 -0.027610130 0.010315148 -0.001674226 -0.000993470 0.001797606 -0.000694384 -0.003155916 -0.000990670 0.003114339 0.052893396 -0.013911023 -0.008993478 -0.007673551 0.002738284 0.015237233 0.011651604 -0.004522446 -0.001994599 0.000640841 0.000091588 -0.001835128 0.000855090 0.006759998 -0.003416785 -0.003450579 -0.005892567 -0.008725071 -0.001134828 0.000000312 0.003716664 0.002541112 -0.007114677 -0.001498227 -0.000530685 0.007931428 -0.002270021 0.002769867 0.006422757 -0.004259679 0.003144671 -0.006649441 -0.003923870 -0.006602474 -0.004529649 0.005973456 -0.000726135 0.001383457 0.003569321 -0.004533806 -0.004463382 0.004678728 -0.003309384 0.004741657 0.001986006 0.008950476 -0.001112928 -0.002983469 -0.001647817 0.004824675 0.008730991 0.001008713 0.000513132 0.008270027 0.000695656 -0.000387585 -0.003785899 -0.004663163 -0.004283870 0.000859119 0.008213472 -0.003052603 -0.005798101 0.003793978 -0.000464210 0.001644638 -0.008953620 0.002239044 0.007527699 0.003186048 0.003594056 -0.003987765 0.004009925 -0.000687319 0.006672283 0.000662769 -0.005977134 0.052893396 0.009941662 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -696.161881558741 -696.161923299318 -0.000041740577 -696.161871546565 0.000051752753 -696.161859692082 0.000011854483 -696.161872903771 -0.000013211688 -696.161873138125 -0.000000234355 -696.161873328366 -0.000000190241 -696.161873333333 -0.000000004967 -696.161873333407 -0.000000000074 -696.161873333531 -0.000000000123 -696.161873333536 -0.000000000006 -696.161873334 11 6.924949926840e+02 -3.822112495866e+03 1.332772467487e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078295. IVT= 146330 IEndB= 146330 NGot= 4160749568 MDV= 3941978734 LenX= 3941978734 LenY= 3941936677 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.794338 -18.746697 -10.017452 -9.946058 -9.926904 -9.913310 -9.911704 -9.904809 -9.898163 -9.895048 -9.894249 -9.891351 -9.888992 -9.880356 -9.877708 -9.877689 -0.990140 -0.913720 -0.745920 -0.735421 -0.720905 -0.686222 -0.663391 -0.641776 -0.612466 -0.611458 -0.589238 -0.547659 -0.526309 -0.485371 -0.467565 -0.453945 -0.447201 -0.425515 -0.409788 -0.405305 -0.395991 -0.390117 -0.379434 -0.376477 -0.374383 -0.368670 -0.365330 -0.358226 -0.344723 -0.341435 -0.333272 -0.328252 -0.323208 -0.317423 -0.315101 -0.309317 -0.301865 -0.294426 -0.284899 -0.273103 -0.245008 -0.237146 -0.220347 -0.207489 -0.190743 -0.078667 -0.028663 0.002202 0.032288 0.074790 0.080439 0.091798 0.092494 0.099938 0.114271 0.115090 0.117475 0.118687 0.123681 0.127018 0.130352 0.141343 0.145086 0.152173 0.155066 0.159210 0.168253 0.170328 0.173731 0.177567 0.180695 0.185960 0.193713 0.198191 0.204046 0.206818 0.210205 0.220029 0.223009 0.230747 0.237915 0.247575 0.255621 0.264382 0.270251 0.272575 0.283575 0.284459 0.290100 0.305231 0.307371 0.315707 0.326999 0.328378 0.340113 0.348030 0.353389 0.359235 0.361664 0.372821 0.378686 0.386754 0.388070 0.394146 0.403178 0.406809 0.415273 0.430261 0.436982 0.444220 0.462146 0.471408 0.478196 0.485425 0.507259 0.517631 0.524440 0.527046 0.534093 0.561558 0.570154 0.581490 0.602606 0.611853 0.642069 0.647937 0.670979 0.709962 0.715520 0.729050 0.761409 0.776471 0.812322 0.826585 0.842007 0.866380 0.870256 0.896001 0.906870 0.912227 0.925929 0.947300 0.974703 0.999997 1.008214 1.026715 1.045413 1.050289 1.059665 1.067884 1.073432 1.086826 1.106688 1.121566 1.134586 1.153314 1.169350 1.175534 1.182447 1.193994 1.218004 1.238734 1.285740 1.310972 1.312012 1.331975 1.341056 1.359065 1.388673 1.424332 1.693437 1.778481 22.318501 22.385193 22.429266 22.494589 22.574409 22.602920 22.606921 22.629149 22.636329 22.666797 22.680736 22.705865 22.751481 22.753180 41.529575 41.564707 29.115775 29.117265 15.957583 15.958399 15.957004 15.954559 15.957339 15.956573 15.958083 15.957484 15.957957 15.955833 15.955174 15.956315 15.955123 15.957167 2.480298 2.809245 1.434838 1.537979 1.478974 1.488130 1.478925 1.515595 1.352347 1.432884 1.562160 1.558324 1.524569 1.520028 1.220070 1.196970 1.433902 1.154745 1.195322 1.540065 1.163981 1.139416 0.987945 1.056081 1.674712 0.949858 1.288543 1.413400 1.120388 1.324227 1.100804 1.012957 1.224963 1.261565 1.314219 1.244469 1.553945 1.543269 1.502340 1.295434 2.199963 1.401885 2.309467 1.428961 1.191700 1.782310 1.609030 1.416164 1.925836 1.119662 1.885888 1.056099 1.010358 1.138028 1.105016 1.114389 1.109909 1.076520 1.093319 1.234643 1.047600 1.089274 1.055455 0.952655 1.191569 1.207996 1.132783 1.106465 1.157985 1.347336 1.094758 1.310600 1.362762 1.361676 1.277315 1.557730 1.231430 1.155713 1.187083 1.320534 1.620238 1.184191 1.314813 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May 9 01:44:06 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 26 27 28 29 30 31 32 33 34 35 36 37 38 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.224169 -0.234650 -0.545851 -0.477172 0.461321 -0.316807 -0.329112 -0.858081 0.422907 -0.397809 -0.797578 -0.799911 0.246458 -0.357012 -0.088767 -0.734421 0.221873 0.210014 0.217326 0.210503 0.219565 0.225587 0.226379 0.232505 0.249474 0.235157 0.232608 0.213579 0.228471 0.222739 0.225112 0.226320 0.219197 0.253533 0.262679 0.234231 0.229850 0.233949 0.00000 -9.91331 -9.91170 -9.90481 -9.89816 -9.89505 -9.89425 -9.89135 -9.88899 -9.88036 -9.87771 -9.87769 -0.99014 -0.91372 -0.74592 -0.73542 -0.72090 -0.68622 -0.66339 -0.64178 -0.61247 -0.61146 -0.58924 -0.54766 -0.52631 -0.48537 -0.46757 -0.45394 -0.44720 -0.42551 -0.40979 -0.40531 -0.39599 -0.39012 -0.37943 -0.37648 -0.37438 -0.36867 -0.36533 -0.35823 -0.34472 -0.34144 -0.33327 -0.32825 -0.32321 -0.31742 -0.31510 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13246 0.85920 0.95344 0.91176 1.11628 1.10971 1.17034 0.33397 0.32943 0.35676 1.13252 0.85917 0.97456 0.85447 1.16196 1.15974 1.05605 0.42408 0.39500 0.24670 1.17431 0.81417 0.72471 0.68498 0.89275 0.85712 0.90861 0.16812 0.10912 0.19061 1.17430 0.81420 0.72535 0.65113 0.89871 0.84261 0.91664 0.17935 0.07954 0.19315 1.17451 0.81401 0.76098 0.37706 0.91420 0.75185 0.86578 -0.08067 0.15206 -0.19018 1.17444 0.81410 0.74868 0.49533 0.85752 0.82601 0.90362 0.10548 0.19222 0.18668 1.17439 0.81407 0.74928 0.51273 0.88644 0.80533 0.91314 0.01287 0.24350 0.19321 1.17419 0.81429 0.72218 0.73989 0.92929 0.91695 0.88442 0.26040 0.22137 0.16489 1.17449 0.81411 0.75977 0.36283 0.85063 0.81122 0.87539 0.02506 0.08773 -0.17540 1.17442 0.81408 0.74570 0.67192 0.85250 0.77267 0.96174 0.10972 0.10985 0.19595 1.17423 0.81430 0.72485 0.73215 0.90771 0.90123 0.91139 0.21027 0.19758 0.22308 1.17421 0.81428 0.72252 0.74135 0.92689 0.92151 0.87750 0.25321 0.20682 0.16011 1.17464 0.81402 0.80923 0.21688 0.78482 0.83818 0.82280 0.10746 0.10363 0.06142 1.17440 0.81409 0.75783 0.50392 0.84355 0.84394 0.92968 0.15741 0.16033 0.14949 1.17453 0.81413 0.76726 0.48461 0.79432 0.81960 0.93565 0.10710 0.07787 0.10288 1.17421 0.81437 0.72657 0.71354 0.90914 0.89242 0.92859 0.19179 0.16287 0.21940 0.51385 0.26349 0.51227 0.29429 0.51295 0.27853 0.51553 0.28153 0.51673 0.26944 0.51344 0.23276 0.50883 0.26688 0.50728 0.26252 0.51300 0.25699 0.51671 0.26626 0.50863 0.25289 0.50816 0.27999 0.51163 0.26227 0.50714 0.26330 0.50529 0.24781 0.51367 0.26950 0.50875 0.28254 0.51086 0.23591 0.50992 0.23693 0.50459 0.26136 0.51000 0.25877 0.50444 0.26057 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 26 27 28 29 30 31 32 33 34 35 36 37 38 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.273372 -0.264274 -0.524506 -0.474995 0.460410 -0.304082 -0.304970 -0.827869 0.414163 -0.408554 -0.796778 -0.798402 0.266925 -0.334650 -0.077952 -0.732895 0.222656 0.193441 0.208524 0.202940 0.213832 0.253802 0.224288 0.230195 0.230008 0.217028 0.238478 0.211848 0.226102 0.229564 0.246899 0.216830 0.208705 0.253235 0.253148 0.234054 0.231234 0.234987 0.00000 -6.05015728e-02 4.68614584e-01 -6.51283405e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1538 1.1911 -1.6554 2.0452 -87.6343 -94.1247 -99.3783 11.9564 -1.4480 3.8848 6.0781 -0.4122 -5.6659 11.9564 -1.4480 3.8848 53.0674 -29.9112 8.6721 24.9713 14.3491 2.9560 -4.8390 -1.9219 -4.9313 3.0204 -3692.9855 -1883.2382 -596.0330 -117.7743 -93.8689 -282.6512 -75.1637 -139.5172 -81.7956 -954.7561 -757.2435 -409.7859 -1.6465 -29.6963 -88.5056 0 -696.1618733 2.782E-9 1.271E-5 4.5189427,-0.3064933,-4.2124495,8.8893093,-1.0765497,2.8882482 C01 [X(C14H22O2)] -0.0605016 0.4686146 -0.6512834 @ 0.000006420 0.000012603 -0.000032729 0.000000023 0.000008367 -0.000029322 -0.000007840 0.000001960 0.000006172 -0.000000987 -0.000023994 0.000007971 0.000015854 0.000002358 0.000011726 0.000024882 -0.000017839 0.000003431 -0.000015541 -0.000012231 -0.000000242 -0.000008903 0.000026946 -0.000003338 -0.000005536 -0.000007604 -0.000004726 0.000014472 -0.000056402 -0.000036399 -0.000010435 0.000012666 0.000013548 -0.000004563 0.000015351 -0.000010335 0.000020945 -0.000000118 0.000050159 0.000010223 0.000016678 -0.000005517 -0.000004294 -0.000001727 -0.000008776 0.000002600 0.000006888 0.000009830 0.000000130 -0.000007201 0.000000316 0.000001237 -0.000002533 0.000009048 -0.000008882 0.000008293 -0.000000420 0.000005308 -0.000000164 -0.000003919 -0.000003983 -0.000006567 0.000009796 -0.000000635 -0.000005153 0.000002270 -0.000000043 -0.000000768 -0.000001603 0.000005071 -0.000007490 0.000005800 0.000012941 -0.000006639 -0.000008818 -0.000012785 0.000028851 -0.000010672 -0.000008147 0.000016537 0.000013878 0.000010159 -0.000002867 -0.000000039 -0.000007867 -0.000003543 0.000004062 0.000001930 -0.000007727 0.000002389 -0.000009715 0.000005760 0.000012324 0.000000874 -0.000009864 0.000005452 -0.000008101 0.000002989 0.000003351 -0.000007773 -0.000001258 -0.000002836 0.000002697 0.000001234 0.000003770 -0.000003482 0.000004169 -0.000000266 -0.000005643 0.000005632 -0.000008077 -0.000000611 0.000004407 -0.000007258 200.14859999999993 AuxInfo=1/0/N:16,11,12,8,15,4,14,6,3,7,10,9,5,13,2,1/E:(2,3)/CRV:5.3,7.3,8.3,10.3,12.3,13.3,14.3,15.1/rA:38OO1CCC3C3C3CC3CCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s1s7;s9;s9;s1s2;s13;s14;s15;s3;s3;s4;s4;s6;s7;s8;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000041771 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:16,11,12,8,15,4,14,6,3,7,10,9,5,13,2,1/E:(2,3)/CRV:5.3,7.3,8.3,10.3,12.3,13.3,14.3,15.1/rA:38OO1CCC3C3C3CC3CCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s1s7;s9;s9;s1s2;s13;s14;s15;s3;s3;s4;s4;s6;s7;s8;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1986.inp" -scrdir="/scratch/" chk=000041771-Freq.chk nprocshared=8 mem=31GB #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 000041771 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0 0 0 0 0 1 1 1 1 1 1 1 1 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 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| 0.000222 0.000050 0.081676 0.028084 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.686742e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1100.6831957400 204 472 204 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 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 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:16,11,12,8,15,4,14,6,3,7,10,9,5,13,2,1/E:(2,3)/CRV:5.3,7.3,8.3,10.3,12.3,13.3,14.3,15.1/rA:38OO1CCC3C3C3CC3CCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s1s7;s9;s9;s1s2;s13;s14;s15;s3;s3;s4;s4;s6;s7;s8;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.342524 0.000000 4.731632 5.486206 0.000000 5.173163 6.026810 1.571735 0.000000 3.466604 4.609227 1.523717 2.582630 0.000000 4.781502 5.303088 2.572869 1.515334 3.217142 0.000000 2.490438 3.288462 2.505003 3.474679 1.365881 3.569451 0.000000 3.946487 5.623749 2.568045 3.312681 1.518457 4.203979 2.556261 0.000000 4.237011 4.931618 3.564400 2.588739 3.699162 1.364626 3.802086 4.499172 0.000000 1.516625 2.768358 3.941498 4.809068 2.564920 4.778686 1.502928 3.129821 4.658827 0.000000 4.635589 4.784402 4.829870 3.964144 4.918210 2.510661 4.676894 5.847407 1.520625 5.337083 0.000000 3.904684 5.256041 4.040624 3.158236 3.756669 2.553222 3.984559 4.059385 1.518561 4.507567 2.557079 0.000000 1.401497 1.258482 5.410749 5.769871 4.377777 5.057331 3.202497 5.152868 4.439237 2.470893 4.383845 4.439559 0.000000 2.362686 2.451850 6.445301 6.502647 5.477370 5.597852 4.466902 6.107540 4.662702 3.768111 4.290968 4.483816 1.482785 0.000000 3.642761 2.941641 7.435251 7.423749 6.608967 6.338369 5.537203 7.372104 5.386996 4.935494 4.646771 5.427890 2.477724 1.362270 0.000000 4.907338 4.446163 8.664265 8.465118 7.877991 7.294858 6.903082 8.541947 6.189011 6.303493 5.267022 6.111623 3.901594 2.547333 1.504732 0.000000 4.954810 5.214722 1.106198 2.188722 2.169791 2.731940 2.626178 3.485633 3.832113 4.122557 4.843965 4.624808 5.384642 6.500556 7.350026 8.636354 0.000000 5.605720 6.455264 1.109647 2.187046 2.166112 3.491995 3.320203 2.703045 4.537827 4.662422 5.863847 4.889760 6.391428 7.463359 8.495997 9.733014 1.784284 0.000000 6.257679 6.962808 2.177385 1.108500 3.496721 2.151105 4.429041 4.163911 3.366263 5.828918 4.605169 4.065935 6.795745 7.527653 8.380257 9.396592 2.559216 2.390996 0.000000 5.225232 6.465961 2.200756 1.105970 2.771416 2.177855 3.825247 2.979285 2.786013 4.962718 4.287630 2.807300 6.008699 6.622579 7.646099 8.601083 3.098380 2.576536 1.773034 0.000000 5.362519 5.421627 3.012282 2.214858 3.860198 1.101810 4.032111 5.041898 2.110988 5.304254 2.670359 3.525823 5.405082 5.985753 6.545165 7.519077 2.760733 3.896010 2.460890 3.109983 0.000000 2.942981 2.914067 2.678361 3.574217 2.122334 3.378277 1.097819 3.533796 3.724827 2.200819 4.352364 4.292450 3.174293 4.465439 5.324337 6.729567 2.353294 3.600517 4.414437 4.191310 3.545637 0.000000 4.483854 6.265439 2.769293 2.983293 2.170726 3.963712 3.318239 1.107245 4.200546 3.964401 5.649503 3.590036 5.671149 6.430028 7.685474 8.731585 3.834097 2.858630 3.778687 2.314809 4.921667 4.200788 0.000000 4.857318 6.400606 2.898940 3.869703 2.170142 4.977165 3.235494 1.108040 5.457831 3.819356 6.831701 5.106798 6.051757 7.101171 8.358487 9.573926 3.758796 2.612406 4.519121 3.591324 5.723718 4.145262 1.774345 0.000000 3.436245 5.381524 3.530393 4.213111 2.203025 4.873441 2.742278 1.101657 4.901252 2.739336 6.128246 4.232081 4.773487 5.662288 6.986674 8.122004 4.348881 3.775244 5.149947 3.820267 5.745674 3.829658 1.781571 1.788559 0.000000 2.063156 3.756829 4.286483 5.176085 2.776636 5.376922 2.190966 2.771069 5.243842 1.099681 6.078590 4.817745 3.286998 4.399341 5.658772 6.933385 4.678138 4.821558 6.196239 5.127550 6.036358 3.122437 3.644984 3.361237 2.070482 0.000000 2.121011 2.432046 4.616704 5.624381 3.370954 5.528067 2.161278 4.052974 5.470931 1.104383 5.973675 5.482645 2.567761 3.987919 4.976560 6.417758 4.576203 5.303749 6.584034 5.908781 5.888471 2.467492 4.972493 4.576129 3.686280 1.810708 0.000000 5.441742 5.722761 5.693173 4.628029 5.814001 3.246642 5.675124 6.589695 2.180612 6.269406 1.108663 2.843338 5.210431 4.857867 5.108939 5.434899 5.798284 6.670034 5.172041 4.789462 3.450288 5.429602 6.245938 7.593703 6.843768 6.931718 6.956585 0.000000 5.234777 4.947926 4.942019 4.148807 5.253600 2.636085 4.961038 6.371237 2.186814 5.768113 1.104017 3.515209 4.822740 4.879126 5.058620 5.737493 4.724476 5.966008 4.613453 4.709742 2.319493 4.409942 6.253209 7.273577 6.758512 6.616600 6.271351 1.791891 0.000000 3.950121 3.969434 5.212638 4.609685 5.000131 3.244497 4.492169 5.920570 2.176455 4.864304 1.108774 2.816441 3.498395 3.241699 3.539391 4.202575 5.203193 6.295404 5.392097 4.896922 3.447170 4.180519 5.862799 6.949355 6.020308 5.645418 5.415020 1.779115 1.790654 0.000000 2.935811 4.483930 4.315890 3.802880 3.651272 3.211185 3.583026 3.926628 2.165096 3.762876 2.885110 1.108285 3.525264 3.528995 4.598105 5.348043 4.852536 5.214160 4.825448 3.516875 4.109890 3.980436 3.687397 5.030507 3.835198 4.060352 4.720703 3.307560 3.868239 2.703442 0.000000 4.253391 5.850016 3.637128 2.764045 3.381676 2.732474 3.960354 3.366358 2.198493 4.574140 3.519848 1.102416 5.050278 5.276131 6.338386 7.086806 4.436987 4.299580 3.652528 2.080758 3.822370 4.459474 2.687364 4.345660 3.644342 4.686658 5.626889 3.817527 4.366271 3.862769 1.781694 0.000000 4.707492 6.026743 5.071577 4.019160 4.851488 3.328064 5.072079 5.038935 2.174019 5.491256 2.761589 1.107852 5.134673 4.878411 5.690097 6.110164 5.651153 5.875254 4.787528 3.578192 4.208053 5.348796 4.451359 6.073088 5.148602 5.762302 6.453865 2.596896 3.798064 3.061835 1.783874 1.789556 0.000000 2.478661 3.375251 6.587141 6.520842 5.553652 5.705573 4.737192 5.937367 4.640959 3.994555 4.423973 4.117670 2.205265 1.095406 2.154797 2.830391 6.818386 7.559507 7.575396 6.457574 6.261739 4.947822 6.131452 6.971483 5.400858 4.397615 4.430531 4.829957 5.208541 3.457367 3.095539 4.858703 4.375470 0.000000 4.005860 2.599734 7.498760 7.605532 6.759042 6.496111 5.582768 7.689333 5.715503 5.066646 4.913230 6.003645 2.646590 2.106630 1.100635 2.237227 7.253796 8.563511 8.508623 7.973445 6.537199 5.184613 8.098735 8.614428 7.382262 5.915695 4.909438 5.496985 5.096226 3.855011 5.241949 6.903186 6.372900 3.102837 0.000000 5.586540 4.942092 8.876817 8.544129 8.261897 7.250855 7.334872 9.029334 6.148579 6.933549 5.011048 6.253508 4.527324 3.273518 2.160619 1.107673 8.785308 9.970744 9.394933 8.743243 7.361694 7.042860 9.153165 10.076003 8.722695 7.646478 7.073143 5.058425 5.360736 4.031799 5.651164 7.299591 6.163120 3.607143 2.597902 0.000000 4.925233 4.980927 8.743084 8.450075 7.902335 7.346409 7.051170 8.392505 6.136201 6.410403 5.336810 5.808872 4.187069 2.709788 2.175846 1.103162 8.852187 9.781467 9.407825 8.444703 7.711336 7.030012 8.484598 9.451984 7.912520 6.902463 6.673733 5.370362 5.985838 4.325632 5.029123 6.746031 5.675852 2.539380 3.145335 1.793853 0.000000 5.576467 4.937634 9.565886 9.464116 8.713830 8.319128 7.659518 9.365887 7.251937 6.927292 6.336963 7.167058 4.521645 3.268818 2.159573 1.107681 9.500433 10.625456 10.408052 9.616154 8.513406 7.477829 9.626258 10.366607 8.879778 7.529584 6.905719 6.526137 6.749611 5.263240 6.353663 8.114301 7.188013 3.598940 2.599903 1.772692 1.793370 0.000000 C14H22O2 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 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:16,11,12,8,15,4,14,6,3,7,10,9,5,13,2,1/E:(2,3)/CRV:5.3,7.3,8.3,10.3,12.3,13.3,14.3,15.1/rA:38OO1CCC3C3C3CC3CCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s5;s6;s1s7;s9;s9;s1s2;s13;s14;s15;s3;s3;s4;s4;s6;s7;s8;s8;s8;s10;s10;s11;s11;s11;s12;s12;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6672896 0.3084292 0.2432455 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= 9870 NPrTT= 49230 LenC2= 9042 LenP2D= 28997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.73D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 200 201 201 201 201 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -695.757413802034 -695.892982949882 -0.135569147848 -695.942997125411 -0.050014175529 -695.334184978608 0.608812146804 -696.109712318633 -0.775527340025 -696.157473705521 -0.047761386888 -696.161574594105 -0.004100888584 -696.161813153067 -0.000238558962 -696.161879507468 -0.000066354401 -696.161885133535 -0.000005626068 -696.161790589708 0.000094543828 -696.161790205668 0.000000384040 -696.161791118222 -0.000000912554 -696.161791204045 -0.000000085823 -696.161791293391 -0.000000089346 -696.161791294654 -0.000000001263 -696.161791294732 -0.000000000079 -696.161791294739 -0.000000000006 -696.161791294754 -0.000000000015 -696.161791295 19 6.924953029600e+02 -3.822112826389e+03 1.332772536394e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078639. IVT= 146674 IEndB= 146674 NGot= 4160749568 MDV= 3941978390 LenX= 3941978390 LenY= 3941936333 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= 20910 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 4160748980 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222943020. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 8.72D-15 1.00D-09 XBig12= 3.47D+02 9.01D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.72D-15 1.00D-09 XBig12= 1.06D+02 2.86D+00. 114 vectors produced by pass 2 Test12= 8.72D-15 1.00D-09 XBig12= 1.59D-01 3.36D-02. 114 vectors produced by pass 3 Test12= 8.72D-15 1.00D-09 XBig12= 6.68D-05 7.22D-04. 52 vectors produced by pass 4 Test12= 8.72D-15 1.00D-09 XBig12= 4.03D-09 4.90D-06. 3 vectors produced by pass 5 Test12= 8.72D-15 1.00D-09 XBig12= 2.34D-13 3.59D-08. 1 vectors produced by pass 6 Test12= 8.72D-15 1.00D-09 XBig12= 2.17D-16 1.19D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 512 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.363 -22.872 139.386 2.895 0.259 134.832 358.075 -37.232 212.526 13.054 5.344 263.875 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1839.300S Tue May 9 01:48:15 2017 -18.79434 -18.74670 -10.01745 -9.94605 -9.92691 -9.91331 -9.91168 -9.90481 -9.89817 -9.89505 -9.89424 -9.89135 -9.88898 -9.88036 -9.87771 -9.87769 -0.99014 -0.91372 -0.74591 -0.73542 -0.72091 -0.68622 -0.66339 -0.64178 -0.61247 -0.61146 -0.58924 -0.54766 -0.52631 -0.48537 -0.46756 -0.45395 -0.44720 -0.42551 -0.40978 -0.40531 -0.39599 -0.39012 -0.37943 -0.37648 -0.37438 -0.36867 -0.36533 -0.35823 -0.34472 -0.34143 -0.33327 -0.32826 -0.32321 -0.31742 -0.31510 -0.30932 -0.30187 -0.29443 -0.28490 -0.27310 -0.24501 -0.23715 -0.22035 -0.20748 -0.19075 -0.07867 -0.02865 0.00221 0.03229 0.07479 0.08044 0.09180 0.09250 0.09996 0.11427 0.11509 0.11748 0.11870 0.12369 0.12702 0.13035 0.14134 0.14509 0.15218 0.15507 0.15921 0.16825 0.17034 0.17375 0.17757 0.18072 0.18597 0.19371 0.19820 0.20405 0.20682 0.21021 0.22005 0.22302 0.23075 0.23792 0.24758 0.25562 0.26440 0.27026 0.27257 0.28359 0.28446 0.29011 0.30523 0.30738 0.31572 0.32700 0.32837 0.34012 0.34805 0.35340 0.35925 0.36167 0.37283 0.37870 0.38676 0.38812 0.39417 0.40317 0.40680 0.41530 0.43028 0.43697 0.44425 0.46216 0.47147 0.47822 0.48543 0.50726 0.51764 0.52444 0.52708 0.53409 0.56159 0.57019 0.58148 0.60258 0.61186 0.64207 0.64794 0.67101 0.70998 0.71554 0.72906 0.76143 0.77649 0.81233 0.82658 0.84201 0.86638 0.87027 0.89599 0.90687 0.91223 0.92592 0.94731 0.97472 1.00000 1.00822 1.02671 1.04542 1.05029 1.05967 1.06789 1.07343 1.08683 1.10669 1.12158 1.13459 1.15332 1.16935 1.17554 1.18245 1.19400 1.21802 1.23873 1.28575 1.31097 1.31203 1.33198 1.34107 1.35908 1.38867 1.42434 1.69347 1.77850 22.31850 22.38520 22.42927 22.49459 22.57441 22.60292 22.60692 22.62916 22.63633 22.66679 22.68074 22.70586 22.75149 22.75318 41.52958 41.56471 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 26 27 28 29 30 31 32 33 34 35 36 37 38 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.273523 -0.264330 -0.524691 -0.474749 0.460360 -0.304167 -0.304769 -0.827798 0.414181 -0.408284 -0.796715 -0.798485 0.267084 -0.334652 -0.077968 -0.732867 0.222691 0.193444 0.208483 0.202869 0.213855 0.253712 0.224261 0.230187 0.229962 0.216918 0.238415 0.211842 0.226086 0.229535 0.246906 0.216833 0.208734 0.253235 0.253143 0.234050 0.231232 0.234981 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O C C C C C C C C C C C C C C -0.273523 -0.264330 -0.108557 -0.063397 0.460360 -0.090311 -0.051056 -0.143387 0.414181 0.047049 -0.129253 -0.126012 0.267084 -0.081417 0.175174 -0.032604 0.00000 -1.53877045e-02 4.02824762e-01 6.96440855e-01 2.17362655e+02 -2.28717330e+01 1.39386397e+02 2.89547005e+00 2.58544935e-01 1.34831633e+02 -17.3808 -9.7048 -3.3978 -0.0003 0.0004 0.0005 10.7120 23.8016 36.5059 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 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|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 7.8340 23.1876 36.4547 43.1366 47.4280 56.2344 88.2728 104.9939 127.6668 135.7890 143.7284 154.4612 186.3779 200.8349 205.6660 225.3571 247.9880 306.4035 327.2857 337.7015 353.9706 381.5168 394.6326 409.1777 459.0320 491.3193 506.6949 534.0436 557.6396 658.1195 675.0211 736.4023 777.2585 810.9177 833.8686 842.0946 864.5911 892.1733 906.1914 927.8299 948.1831 962.7407 972.9114 984.3663 990.8216 994.5644 998.1720 1037.0715 1045.6774 1053.3347 1084.6136 1095.0008 1098.9825 1124.0046 1152.7254 1153.7359 1199.0841 1208.5339 1235.4666 1249.5878 1289.2871 1292.3181 1296.6873 1323.2413 1334.9574 1357.9034 1371.5041 1387.7040 1393.3851 1393.5793 1397.7021 1448.9168 1455.2573 1457.0432 1457.1673 1459.1189 1464.1157 1469.6228 1472.1367 1472.6243 1479.2492 1479.9196 1613.5132 1668.2475 1681.4801 1694.9106 2954.5559 2964.6174 2966.3523 2969.3717 2969.9106 2982.5830 3026.2944 3030.7263 3032.7195 3036.2795 3037.4824 3042.5231 3045.4518 3072.0212 3078.8821 3085.1759 3088.2194 3094.9117 3109.1676 3110.9547 3128.3626 3148.3628 3.8948 3.7089 3.8117 4.2993 2.9847 2.7809 2.3332 1.0891 2.7999 2.4531 1.0792 2.1474 1.5123 1.6656 1.9215 4.1345 3.4399 2.4116 3.8249 2.2986 2.5146 2.9401 2.6954 2.3942 2.5314 2.7723 2.4621 2.9830 2.2346 3.4480 4.8074 2.5357 3.0452 4.4138 1.3294 1.8804 2.1583 2.1202 1.8682 1.7979 1.3955 2.2959 1.8110 2.4296 1.0826 1.3066 1.8912 1.5258 1.8208 1.5943 1.6695 2.0194 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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 222.16198 2704.58474 5851.39505 7419.42212 0.99966 -0.02624 -4.7E-4 0.02623 0.99961 -0.00968 7.2E-4 0.00966 0.99995 asymmetric 1 0.03202 0.01480 0.01167 0.66729 0.30843 0.24325 850517.3 11.27 33.36 52.45 62.06 68.24 80.91 127.00 151.06 183.68 195.37 206.79 222.23 268.16 288.96 295.91 324.24 356.80 440.85 470.89 485.88 509.28 548.92 567.79 588.71 660.44 706.90 729.02 768.37 802.32 946.89 971.20 1059.52 1118.30 1166.73 1199.75 1211.58 1243.95 1283.64 1303.81 1334.94 1364.22 1385.17 1399.80 1416.28 1425.57 1430.95 1436.15 1492.11 1504.49 1515.51 1560.52 1575.46 1581.19 1617.19 1658.51 1659.97 1725.21 1738.81 1777.56 1797.88 1854.99 1859.36 1865.64 1903.85 1920.70 1953.72 1973.29 1996.59 2004.77 2005.05 2010.98 2084.67 2093.79 2096.36 2096.54 2099.34 2106.53 2114.46 2118.07 2118.78 2128.31 2129.27 2321.48 2400.23 2419.27 2438.60 4250.94 4265.42 4267.91 4272.26 4273.03 4291.27 4354.16 4360.53 4363.40 4368.52 4370.25 4377.51 4381.72 4419.95 4429.82 4438.87 4443.25 4452.88 4473.39 4475.96 4501.01 4529.79 0.323945 0.343983 0.344927 0.271815 -695.837846 -695.817809 -695.816864 -695.889976 215.852 71.258 153.876 0.000 0.000 0.000 0.889 2.981 42.097 0.889 2.981 33.129 214.075 65.296 78.650 1 0.593 1.987 8.496 2 0.593 1.985 6.341 3 0.594 1.982 5.443 4 0.595 1.980 5.110 5 0.595 1.979 4.922 6 0.596 1.975 4.585 7 0.601 1.957 3.698 8 0.605 1.945 3.359 9 0.611 1.926 2.981 10 0.614 1.918 2.862 11 0.616 1.909 2.754 12 0.620 1.898 2.617 13 0.632 1.858 2.264 14 0.638 1.839 2.125 15 0.640 1.832 2.082 16 0.650 1.802 1.916 17 0.662 1.766 1.745 18 0.697 1.662 1.382 19 0.711 1.621 1.273 20 0.718 1.600 1.223 21 0.730 1.567 1.148 22 0.751 1.510 1.033 23 0.762 1.482 0.983 24 0.774 1.450 0.930 25 0.817 1.341 0.769 26 0.847 1.269 0.680 27 0.862 1.235 0.642 28 0.889 1.175 0.578 29 0.913 1.123 0.529 0.950354e+24 23.977885 55.211122 0.188241e+10 9.274714 21.355819 0.100000e+01 0.000000 0.000000 0.130155e+09 8.114460 18.684234 0.387893e+07 6.588711 15.171069 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0391 1.0239 1.7702 2.0453 -82.0578 -99.3716 -100.0132 -8.6276 -2.6096 -3.6010 11.7564 -5.5574 -6.1990 -8.6276 -2.6096 -3.6010 -60.2363 -22.5771 2.8209 -5.0302 13.5222 6.1996 5.8114 8.9607 6.9555 -0.6823 -3715.4372 -1741.1069 -561.7489 -82.6741 12.8308 -39.4138 -9.6641 -16.0404 -12.8266 -1020.8529 -787.9432 -386.3315 -21.0194 3.0331 -9.6720 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