Gaussian 09 GINC-KIMIK2030 CBGUSER 000102855 EM64L-G09RevD.01 30-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 164.11649999999997 0 1 AuxInfo=1/0/N:13,11,8,10,4,7,6,9,5,3,12,2,1/CRV:11.3,12.1/rA:35OO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s6;s3;s6;s7;s4;s1s2s9;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1198.inp" -scrdir="/scratch/" chk=000102855.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 000102855 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 16 16 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 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 5 12 12 4 5 8 14 11 15 16 17 18 7 9 19 20 10 21 22 23 24 25 12 26 27 13 28 29 30 31 32 33 34 35 1.4312 1.3661 1.2233 1.5409 1.5345 1.5331 1.0977 1.5219 1.0973 1.0968 1.0955 1.0974 1.5319 1.5285 1.0973 1.0973 1.5288 1.0967 1.0967 1.0951 1.0953 1.0952 1.5128 1.0961 1.0959 1.5204 1.0962 1.0963 1.0945 1.0938 1.0949 1.0947 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 4 5 5 8 3 3 3 11 11 15 1 1 1 3 3 17 7 7 7 9 9 19 6 6 6 10 10 21 3 3 3 23 23 24 6 6 6 12 12 26 7 7 7 13 13 28 4 4 4 30 30 31 1 1 2 10 10 10 33 33 34 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 5 8 14 8 14 14 11 15 16 15 16 16 3 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 23 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 30 31 32 31 32 32 2 9 9 33 34 35 34 35 35 115.513 113.2674 109.2496 108.25 110.3324 107.7328 107.8372 113.5407 108.9118 110.3676 108.2101 108.9889 106.5649 110.8377 109.6224 108.6331 110.7256 109.1485 107.7956 112.4736 109.5697 109.4467 109.2561 109.4473 106.467 111.2226 109.3971 109.6098 109.6006 109.7388 107.1829 111.7215 110.6337 110.7722 107.8347 108.1023 107.6225 113.2005 109.2667 109.5741 108.0184 107.8779 108.8046 111.5075 109.8909 109.843 109.0322 109.2496 107.2146 111.1189 111.6004 109.9616 108.6399 107.9869 107.3917 125.8503 108.954 125.1803 111.0126 110.9856 110.2632 108.3079 108.0754 108.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 12 12 12 5 5 5 5 5 8 8 8 14 14 14 4 4 4 8 8 8 14 14 14 4 4 4 5 5 5 14 14 14 3 3 3 15 15 15 16 16 16 9 9 9 19 19 19 20 20 20 7 7 7 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 6 6 26 26 27 27 7 7 7 28 28 28 29 29 29 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 3 17 18 2 9 11 15 16 11 15 16 11 15 16 1 17 18 1 17 18 1 17 18 23 24 25 23 24 25 23 24 25 30 31 32 30 31 32 30 31 32 10 21 22 10 21 22 10 21 22 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 1 2 1 2 1 2 33 34 35 33 34 35 33 34 35 -179.9961 57.4764 -60.0803 -0.0163 178.6123 -59.5909 179.7733 63.1153 176.9885 56.3526 -60.3053 59.8084 -60.8275 -177.4854 -62.148 59.7361 178.2447 60.6755 -177.4405 -58.9318 178.1565 -59.9595 58.5492 60.3574 -59.7942 -179.0569 -64.7856 175.0628 55.8002 177.7979 57.6463 -61.6164 -53.2705 68.1584 -172.7743 67.7601 -170.811 -51.7437 -176.7336 -55.3047 63.7626 -178.6275 -57.4123 59.8412 -56.9033 64.3119 -178.4346 59.4916 -179.2933 -62.0397 -179.6293 59.9515 -59.1724 58.4684 -61.9509 178.9252 -57.7487 -178.1679 62.7082 178.1671 57.1482 -60.5724 57.0711 -63.9477 178.3316 -60.3769 178.6042 60.8836 -176.2017 2.4383 -55.0753 123.5647 62.382 -118.978 -60.352 60.1616 179.9053 61.1665 -178.3198 -58.5761 178.0428 -61.4435 58.3002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 210 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 35 35 35 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= 7503 NPrTT= 36924 LenC2= 6579 LenP2D= 21151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.51D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00256 0.00331 0.00362 0.00372 0.00389 0.00401 0.00485 0.00509 0.01019 0.02139 0.03327 0.03430 0.03500 0.03542 0.03555 0.03699 0.04545 0.04723 0.04811 0.04818 0.04826 0.04861 0.04980 0.05031 0.05429 0.05476 0.05500 0.05548 0.05554 0.05575 0.05594 0.05646 0.08308 0.08386 0.08453 0.08672 0.09500 0.11071 0.12160 0.12241 0.12269 0.12436 0.13223 0.13644 0.15937 0.15994 0.15998 0.16000 0.16003 0.16011 0.16021 0.16054 0.16253 0.17285 0.17608 0.20941 0.21820 0.21887 0.21953 0.22368 0.22851 0.23092 0.24809 0.26623 0.28695 0.29137 0.29308 0.29436 0.29555 0.29726 0.30210 0.30306 0.31749 0.33626 0.33934 0.33983 0.33985 0.34028 0.34039 0.34053 0.34072 0.34093 0.34100 0.34114 0.34150 0.34198 0.34238 0.34259 0.34276 0.34287 0.34291 0.34297 0.34327 0.34486 0.35487 0.38855 0.51566 0.88374 RFO step: Lambda=-5.08618155D-08. 1 2 3 0.00167123 0.00000170 0.00000000 0.00000116 0.00000002 0.00000002 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 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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.82718 2.64204 2.36723 2.93509 2.90312 2.92407 2.10230 2.91842 2.09455 2.09196 2.08774 2.08970 2.91820 2.91163 2.09225 2.09152 2.92121 2.09871 2.09867 2.08736 2.08892 2.09047 2.87446 2.09276 2.09478 2.91749 2.09574 2.09575 2.09180 2.08873 2.08886 2.09113 2.09106 2.08913 2.02894 1.96944 1.93817 1.88178 1.93966 1.83778 1.89176 2.00033 1.88239 1.89495 1.90445 1.91547 1.86102 1.88266 1.88739 1.88880 1.96653 1.94958 1.88654 1.96007 1.91662 1.91829 1.90827 1.90847 1.84877 1.97012 1.91387 1.91325 1.90430 1.90406 1.85463 1.92776 1.93307 1.94561 1.88763 1.88410 1.88370 1.97451 1.93899 1.93193 1.88804 1.88278 1.84175 1.97122 1.90468 1.90483 1.91274 1.91267 1.85400 1.94179 1.95151 1.93451 1.88163 1.87917 1.87198 2.14510 1.92753 2.21054 1.93730 1.93775 1.94585 1.87808 1.88120 1.88087 -3.10460 1.04703 -0.99261 0.00611 -3.13135 -1.06602 3.09251 1.08233 3.02604 0.90139 -1.10879 0.95600 -1.16865 3.10436 -1.06436 1.01761 -3.13796 1.12596 -3.07526 -0.94765 -3.11250 -1.03053 1.09708 1.09244 -0.99844 -3.09613 -1.11522 3.07708 0.97939 -3.12674 1.06557 -1.03212 -0.97250 1.13252 -3.06290 1.14006 -3.03810 -0.95034 -3.10978 -1.00475 1.08301 -3.13509 -1.00801 1.02178 -1.00781 1.11927 -3.13413 1.01938 -3.13672 -1.10693 -3.12266 1.03303 -1.00719 1.02849 -1.09900 -3.13922 -0.98838 -3.11587 1.12710 -3.14001 1.01115 -1.00796 1.01071 -1.12132 -3.14043 -1.00852 -3.14055 1.12353 -3.06435 0.08156 -0.90854 2.23737 1.07584 -2.06144 -1.03884 1.04936 -3.13639 1.08866 -3.10632 -1.00890 3.11669 -1.07829 1.01914 -0.00012 0.00002 0.00008 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -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 0.00001 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 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 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 -0.00037 -0.00006 0.00010 0.00001 0.00002 0.00004 0.00004 0.00002 0.00002 0.00002 0.00007 0.00004 0.00004 0.00003 0.00000 0.00001 0.00003 0.00002 0.00003 0.00001 0.00001 0.00002 0.00006 -0.00002 0.00001 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00016 -0.00002 0.00000 0.00006 0.00005 -0.00009 0.00001 0.00004 0.00001 -0.00005 0.00002 -0.00003 0.00002 0.00001 0.00005 0.00015 -0.00012 0.00006 -0.00013 -0.00006 0.00001 0.00002 0.00004 -0.00004 0.00005 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00005 -0.00007 0.00003 0.00006 0.00000 0.00002 -0.00014 0.00017 0.00001 0.00000 -0.00010 0.00007 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00002 0.00006 -0.00003 -0.00001 0.00004 0.00000 -0.00002 -0.00003 0.00001 0.00003 0.00003 0.00053 0.00064 0.00069 0.00005 0.00021 -0.00003 -0.00009 -0.00009 -0.00008 -0.00014 -0.00013 -0.00012 -0.00018 -0.00017 0.00021 0.00020 -0.00002 0.00023 0.00022 0.00000 0.00020 0.00019 -0.00003 -0.00026 -0.00027 -0.00027 -0.00027 -0.00027 -0.00028 -0.00019 -0.00019 -0.00019 0.00004 0.00001 0.00004 0.00009 0.00006 0.00009 0.00010 0.00007 0.00011 -0.00051 -0.00049 -0.00049 -0.00050 -0.00048 -0.00048 -0.00043 -0.00041 -0.00041 0.00011 0.00008 -0.00011 0.00012 0.00009 -0.00010 0.00006 0.00004 -0.00016 -0.00041 -0.00041 -0.00042 -0.00043 -0.00043 -0.00044 -0.00043 -0.00044 -0.00045 0.00054 0.00071 0.00066 0.00084 0.00069 0.00087 -0.00033 -0.00033 -0.00034 -0.00032 -0.00032 -0.00033 -0.00030 -0.00031 -0.00031 -0.00014 0.00002 0.00001 0.00000 0.00008 -0.00009 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00002 -0.00006 -0.00005 0.00000 -0.00002 -0.00004 -0.00001 -0.00002 0.00000 -0.00002 -0.00003 -0.00011 0.00000 0.00002 -0.00005 -0.00001 -0.00002 -0.00001 -0.00003 -0.00004 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 -0.00006 -0.00001 -0.00001 0.00007 0.00001 -0.00001 0.00000 0.00003 -0.00004 0.00004 -0.00003 0.00012 0.00009 -0.00002 -0.00005 -0.00006 -0.00007 0.00005 -0.00001 0.00004 -0.00004 -0.00004 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00007 -0.00003 0.00001 0.00004 0.00010 0.00001 -0.00007 0.00005 -0.00002 -0.00009 -0.00001 0.00000 0.00003 0.00000 0.00001 -0.00003 0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00005 0.00007 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00066 0.00060 0.00064 0.00003 -0.00002 -0.00048 -0.00042 -0.00041 -0.00042 -0.00036 -0.00035 -0.00039 -0.00034 -0.00032 -0.00013 0.00003 -0.00014 -0.00021 -0.00005 -0.00023 -0.00016 0.00000 -0.00018 0.00028 0.00028 0.00026 0.00032 0.00032 0.00030 0.00024 0.00024 0.00021 0.00014 0.00015 0.00013 0.00010 0.00012 0.00010 0.00007 0.00009 0.00007 -0.00017 -0.00017 -0.00019 -0.00020 -0.00019 -0.00022 -0.00019 -0.00018 -0.00021 0.00010 -0.00004 0.00010 0.00012 -0.00003 0.00011 0.00016 0.00001 0.00015 -0.00022 -0.00022 -0.00020 -0.00022 -0.00022 -0.00020 -0.00021 -0.00021 -0.00019 0.00110 0.00105 0.00122 0.00117 0.00113 0.00108 -0.00026 -0.00027 -0.00027 -0.00026 -0.00027 -0.00027 -0.00029 -0.00030 -0.00030 -0.00051 -0.00004 0.00011 0.00000 0.00010 -0.00005 0.00002 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0.00005 0.00002 0.00005 0.00005 0.00002 0.00017 0.00016 0.00017 0.00019 0.00018 0.00019 0.00018 0.00016 0.00018 -0.00068 -0.00066 -0.00068 -0.00070 -0.00068 -0.00070 -0.00062 -0.00059 -0.00061 0.00021 0.00004 -0.00001 0.00023 0.00006 0.00001 0.00022 0.00005 0.00000 -0.00063 -0.00064 -0.00062 -0.00065 -0.00065 -0.00064 -0.00064 -0.00064 -0.00063 0.00164 0.00176 0.00188 0.00200 0.00183 0.00195 -0.00058 -0.00060 -0.00060 -0.00058 -0.00060 -0.00060 -0.00059 -0.00061 -0.00061 2.82667 2.64200 2.36733 2.93509 2.90322 2.92402 2.10232 2.91841 2.09455 2.09198 2.08780 2.08972 2.91818 2.91162 2.09224 2.09151 2.92120 2.09872 2.09869 2.08737 2.08891 2.09046 2.87442 2.09273 2.09481 2.91747 2.09576 2.09575 2.09182 2.08872 2.08885 2.09113 2.09107 2.08912 2.02909 1.96944 1.93810 1.88183 1.93969 1.83776 1.89178 2.00036 1.88239 1.89492 1.90443 1.91548 1.86101 1.88279 1.88753 1.88893 1.96636 1.94958 1.88634 1.96006 1.91662 1.91834 1.90827 1.90840 1.84882 1.97012 1.91388 1.91324 1.90432 1.90406 1.85462 1.92773 1.93304 1.94557 1.88767 1.88411 1.88376 1.97447 1.93917 1.93187 1.88809 1.88267 1.84173 1.97120 1.90469 1.90484 1.91274 1.91268 1.85398 1.94180 1.95147 1.93447 1.88162 1.87918 1.87203 2.14502 1.92759 2.21057 1.93728 1.93773 1.94582 1.87808 1.88124 1.88089 -3.10341 1.04827 -0.99128 0.00619 -3.13116 -1.06653 3.09200 1.08184 3.02555 0.90089 -1.10927 0.95549 -1.16916 3.10386 -1.06428 1.01784 -3.13812 1.12597 -3.07510 -0.94788 -3.11247 -1.03035 1.09687 1.09246 -0.99843 -3.09614 -1.11517 3.07713 0.97941 -3.12668 1.06562 -1.03210 -0.97233 1.13268 -3.06273 1.14025 -3.03793 -0.95015 -3.10960 -1.00459 1.08319 -3.13577 -1.00867 1.02110 -1.00851 1.11860 -3.13482 1.01877 -3.13731 -1.10755 -3.12245 1.03307 -1.00720 1.02873 -1.09894 -3.13921 -0.98816 -3.11582 1.12710 -3.14065 1.01051 -1.00859 1.01006 -1.12197 -3.14107 -1.00916 -3.14119 1.12290 -3.06271 0.08332 -0.90666 2.23937 1.07766 -2.05949 -1.03943 1.04876 -3.13700 1.08808 -3.10692 -1.00949 3.11610 -1.07890 1.01853 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000013 0.007717 0.001671 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.692320e-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 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 5 12 12 4 5 8 14 11 15 16 17 18 7 9 19 20 10 21 22 23 24 25 12 26 27 13 28 29 30 31 32 33 34 35 1.4961 1.3981 1.2527 1.5532 1.5363 1.5473 1.1125 1.5444 1.1084 1.107 1.1048 1.1058 1.5442 1.5408 1.1072 1.1068 1.5458 1.1106 1.1106 1.1046 1.1054 1.1062 1.5211 1.1074 1.1085 1.5439 1.109 1.109 1.1069 1.1053 1.1054 1.1066 1.1065 1.1055 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 4 4 4 5 5 8 3 3 3 11 11 15 1 1 1 3 3 17 7 7 7 9 9 19 6 6 6 10 10 21 3 3 3 23 23 24 6 6 6 12 12 26 7 7 7 13 13 28 4 4 4 30 30 31 1 1 2 10 10 10 33 33 34 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 5 8 14 8 14 14 11 15 16 15 16 16 3 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 23 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 30 31 32 31 32 32 2 9 9 33 34 35 34 35 35 116.2498 112.8406 111.0487 107.8179 111.1344 105.2971 108.39 114.6104 107.8527 108.5725 109.1168 109.7484 106.6287 107.8687 108.1397 108.22 112.6741 111.7027 108.0907 112.3037 109.8145 109.9098 109.336 109.3474 105.9266 112.8793 109.6569 109.6209 109.1084 109.0945 106.2626 110.4526 110.7566 111.475 108.1535 107.9507 107.9283 113.1308 111.0962 110.6915 108.1766 107.8756 105.5245 112.9426 109.1299 109.1389 109.5918 109.5878 106.2263 111.2563 111.813 110.8392 107.8093 107.6684 107.2567 122.9055 110.4395 126.6546 110.9991 111.0247 111.4888 107.6061 107.785 107.7658 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 12 12 12 5 5 5 5 5 8 8 8 14 14 14 4 4 4 8 8 8 14 14 14 4 4 4 5 5 5 14 14 14 3 3 3 15 15 15 16 16 16 9 9 9 19 19 19 20 20 20 7 7 7 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 6 6 26 26 27 27 7 7 7 28 28 28 29 29 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 5 5 5 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 3 17 18 2 9 11 15 16 11 15 16 11 15 16 1 17 18 1 17 18 1 17 18 23 24 25 23 24 25 23 24 25 30 31 32 30 31 32 30 31 32 10 21 22 10 21 22 10 21 22 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 1 2 1 2 1 2 33 34 35 33 34 35 33 34 -177.8805 59.9904 -56.8722 0.3503 -179.4134 -61.0785 177.1879 62.013 173.3795 51.6459 -63.529 54.7749 -66.9586 177.8665 -60.9832 58.3048 -179.792 64.5125 -176.1995 -54.2963 -178.3333 -59.0453 62.8579 62.5921 -57.2063 -177.3952 -63.8976 176.304 56.1151 -179.1488 61.0528 -59.1361 -55.7204 64.8887 -175.4913 65.3205 -174.0704 -54.4503 -178.1773 -57.5681 62.0519 -179.6274 -57.7547 58.5435 -57.7431 64.1296 -179.5722 58.4064 -179.7209 -63.4227 -178.9154 59.1882 -57.7077 58.9283 -62.9681 -179.8641 -56.6297 -178.5261 64.5779 -179.9094 57.9344 -57.7519 57.9094 -64.2468 -179.9331 -57.7841 -179.9402 64.3734 -175.5744 4.673 -52.0556 128.1918 61.6409 -118.1118 -59.5213 60.1241 -179.7021 62.3754 -177.9793 -57.8055 178.5734 -61.7812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 AuxInfo=1/0/N:13,11,8,10,4,7,6,9,5,3,12,2,1/CRV:11.3,12.1/rA:35OO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s6;s3;s6;s7;s4;s1s2s9;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306613 0.000000 2.442467 4.232102 0.000000 3.009778 4.971062 1.540912 0.000000 1.431192 2.715668 1.534549 2.568540 0.000000 3.716455 2.849113 6.154430 6.545711 4.900000 0.000000 4.888170 4.368758 7.308356 7.543996 6.200112 1.531920 0.000000 2.934244 4.899510 1.533075 2.506467 2.517943 6.410570 7.406410 0.000000 2.344628 2.432590 4.771991 5.096852 3.678388 1.528472 2.544231 4.995660 0.000000 6.203567 5.243695 8.643773 8.950448 7.423654 2.525796 1.528816 8.783758 3.895795 0.000000 3.657513 5.115262 2.562012 1.521907 3.087491 6.877058 7.945646 3.888394 5.575905 9.257955 0.000000 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4.234110 1.109021 9.344566 5.245187 2.182081 9.785777 10.142144 8.440310 7.678268 7.803383 3.122398 2.581615 3.092640 2.532453 8.622973 10.296882 9.413576 4.794970 4.451216 1.774038 0.000000 4.371448 5.694624 2.852765 2.202245 3.470753 7.755181 8.899027 4.249433 6.467095 10.214599 1.106933 5.405518 11.402555 2.587165 2.566850 3.111200 3.054513 4.313874 8.188209 7.660925 9.173812 8.710916 4.832116 4.400998 4.952076 6.809763 6.186166 10.547599 10.147334 0.000000 3.297193 4.460986 2.930352 2.208014 2.883224 6.221146 7.310611 4.370547 5.009881 8.592864 1.105309 4.095099 9.757363 3.222014 3.108222 2.533104 2.288860 3.903621 6.779526 6.050667 7.686077 7.054780 4.605459 4.854779 5.102650 5.517070 4.612333 9.006082 8.473746 1.787575 0.000000 4.489310 6.084677 3.556538 2.195793 4.161351 7.539936 8.440151 4.743797 6.201807 9.818983 1.105378 5.512380 10.836444 3.789733 2.489708 2.547076 3.860235 5.207619 8.175618 7.483521 8.694833 8.052264 4.972748 4.848031 5.680476 6.519602 5.642529 10.315212 9.779996 1.786027 1.780017 0.000000 7.644874 7.157422 10.012647 10.164938 9.044225 4.278822 2.840547 9.920134 5.293129 2.198289 10.726472 6.685134 1.106581 11.008560 10.970176 9.266872 9.364847 9.169221 4.476228 4.817053 2.611885 3.158676 9.014639 10.801125 10.065779 5.209772 5.483597 2.550412 3.108610 11.654240 10.076926 11.072156 0.000000 7.671282 7.127327 10.062917 10.016526 9.061351 4.281417 2.845629 10.218206 5.300965 2.198584 10.343799 6.683851 1.106540 11.045014 10.873664 9.107961 9.195989 9.342211 4.815780 4.477380 3.168061 2.616262 9.360673 11.101184 10.497697 5.515519 5.200855 3.108726 2.546833 11.296478 9.606444 10.578485 1.785970 0.000000 8.466450 7.545346 10.907661 11.081239 9.774734 4.772789 3.538806 11.005456 6.077767 2.203668 11.447443 7.324755 1.105522 11.835780 11.980466 10.248943 9.926193 9.867620 4.933797 4.941509 3.815525 3.817065 10.192064 11.955630 11.118408 6.275919 6.264274 2.527894 2.531530 12.326927 10.667453 11.810386 1.787186 1.786935 0.000000 1.7125607 0.2160384 0.2142080 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= 169 169 169 169 169 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 7503 NPrTT= 36924 LenC2= 6542 LenP2D= 20986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.81D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 169 169 169 169 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -581.628050857655 -581.673607592681 -0.045556735026 -581.924881482938 -0.251273890257 -580.995455798770 0.929425684168 -581.942309428970 -0.946853630199 -582.044187810686 -0.101878381717 -582.045539310394 -0.001351499707 -582.045667169872 -0.000127859478 -582.045682125146 -0.000014955274 -582.045667684323 0.000014440823 -582.045667701102 -0.000000016779 -582.045667799994 -0.000000098892 -582.045667857130 -0.000000057136 -582.045667868934 -0.000000011803 -582.045667869217 -0.000000000284 -582.045667869235 -0.000000000018 -582.045667869 16 5.797914089672e+02 -2.978321968485e+03 1.005184375188e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 939524096 MDV= 823504636 LenX= 823504636 LenY= 823473919 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.45236251e-01 -4.16465552e-01 5.20187432e-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 8 8 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 -0.002079762 -0.014684956 0.014019954 -0.004434987 0.027655988 -0.033155490 0.009623944 -0.008763429 0.010633368 -0.000633094 0.001629185 -0.002968778 -0.031334832 0.012124255 -0.008533493 -0.002041873 -0.001341238 -0.000167929 -0.004197571 0.006986259 -0.006175258 -0.001931746 0.003777732 0.002315377 0.005203826 0.002959273 -0.004189325 -0.000548130 -0.003469793 0.003713770 -0.000331343 -0.004801339 -0.002531222 0.025742572 -0.022631725 0.026975194 0.006372853 0.000339249 -0.001082642 -0.003949058 0.004364407 -0.006337262 -0.005129820 0.000188517 0.005582061 0.005788388 -0.000952662 0.004296961 0.000567553 -0.000198089 -0.007052278 0.000539827 0.007011491 -0.001465591 0.000871996 0.006193970 -0.000289462 0.000205951 0.000053867 -0.006251176 0.000443654 0.000439446 0.008473390 -0.000079498 -0.008354705 -0.000076501 0.005046261 -0.002862707 0.001300942 -0.005537491 -0.001652098 0.003527486 0.001421580 0.007374698 0.002419105 -0.002631641 -0.003066484 0.007358261 -0.002129714 -0.007488255 0.003734851 -0.000905914 0.007937099 -0.000537348 -0.000871610 -0.000121339 -0.007849853 -0.005089555 0.003562939 -0.004718956 0.005219218 0.000804245 -0.005150021 -0.002031105 -0.006763742 -0.002345200 0.000443610 0.000655158 0.007344866 0.000380969 -0.007466293 0.000124801 0.008016544 0.000561078 -0.000942603 0.033155490 0.008310999 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -582.055093172403 -582.055112355308 -0.000019182904 -582.055112361089 -0.000000005781 -582.055112385544 -0.000000024454 -582.055112402795 -0.000000017252 -582.055112405517 -0.000000002722 -582.055112405587 -0.000000000070 -582.055112405581 0.000000000006 -582.055112406 8 5.789851296357e+02 -2.956130335210e+03 9.946672815071e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699061. IVT= 111536 IEndB= 111536 NGot= 939524096 MDV= 823504636 LenX= 823504636 LenY= 823473919 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 -18.797631 -18.754471 -10.021725 -9.946699 -9.909430 -9.907831 -9.890776 -9.889141 -9.888685 -9.887787 -9.881803 -9.880904 -9.878937 -0.999437 -0.922453 -0.739711 -0.727496 -0.691899 -0.662156 -0.638340 -0.611307 -0.563148 -0.550647 -0.516425 -0.510488 -0.479826 -0.441523 -0.437131 -0.420403 -0.408020 -0.396783 -0.392071 -0.372348 -0.367630 -0.365547 -0.359698 -0.355290 -0.344860 -0.327119 -0.316131 -0.314484 -0.311613 -0.305845 -0.290660 -0.286358 -0.283752 -0.282191 -0.277896 -0.274868 -0.271998 -0.249032 -0.221185 -0.039271 0.050680 0.081567 0.088337 0.091794 0.095118 0.107491 0.114765 0.125179 0.132692 0.136263 0.143655 0.147362 0.149542 0.157001 0.159545 0.163297 0.165139 0.174032 0.177372 0.179325 0.180283 0.184875 0.189143 0.201658 0.204433 0.205743 0.208725 0.214404 0.224808 0.235925 0.239023 0.245045 0.247026 0.252911 0.264451 0.267306 0.276085 0.276531 0.293847 0.304404 0.308866 0.316863 0.321372 0.327489 0.333658 0.344938 0.351784 0.361829 0.366154 0.384799 0.402222 0.409893 0.415054 0.430140 0.443373 0.454241 0.463322 0.469056 0.488134 0.491113 0.497210 0.512417 0.527816 0.539533 0.575823 0.582681 0.637350 0.703020 0.709084 0.748216 0.771349 0.840925 0.847172 0.857927 0.873914 0.917125 0.921264 0.932395 0.956472 0.972888 0.991915 0.996034 1.008457 1.012403 1.037755 1.047540 1.065213 1.071295 1.081416 1.085256 1.098790 1.114131 1.128982 1.139194 1.140681 1.161420 1.169111 1.174867 1.184495 1.219600 1.251803 1.296047 1.337002 1.369121 1.387533 1.483594 1.653375 1.768255 22.406350 22.474383 22.524339 22.577410 22.589969 22.622887 22.638219 22.654604 22.669961 22.674244 22.679627 41.514213 41.552331 29.115646 29.117124 15.957149 15.958643 15.955819 15.958968 15.958100 15.958603 15.958401 15.958830 15.957636 15.957021 15.957734 2.485521 2.812036 1.413551 1.358917 1.415319 1.418920 1.460456 1.479107 1.425506 1.447329 1.403707 1.329218 1.561880 1.377863 1.044878 0.938370 1.346383 0.987144 1.840509 1.119864 1.090686 1.141183 1.170710 1.231998 1.122412 1.247493 1.505289 1.264266 1.399487 1.274345 1.131952 1.276721 1.301946 1.311328 1.365491 1.034319 1.543444 2.221095 2.422246 2.251130 1.913546 1.177817 1.090779 1.008147 1.070669 1.048155 1.058743 1.205533 1.038232 1.210230 1.042131 1.243513 1.519688 1.182805 1.406136 1.083213 1.202012 0.938382 1.249848 1.127799 1.052996 1.224921 1.281147 1.172371 1.263713 1.382898 1.160330 1.333214 1.434562 1.428125 1.470552 1.474267 1.395464 1.394950 1.495190 1.485408 1.211604 1.354606 1.183888 1.663662 1.183190 1.698475 1.398273 1.578860 1.596197 1.446470 1.785501 1.799916 1.739697 1.564948 1.740447 2.054927 1.961192 2.121038 2.135341 2.331127 2.465472 1.234030 2.328595 2.292018 2.471156 3.257634 2.135626 2.189466 1.917893 1.493640 1.914952 2.403608 2.115831 2.547086 2.347177 2.917622 2.765382 3.010810 2.976075 3.017591 3.045552 2.958797 2.947718 3.121576 3.099951 3.096948 2.520778 2.896661 2.760585 2.816554 2.704751 2.623384 2.571812 2.580691 2.563915 2.696849 2.694041 2.555398 2.656363 2.690047 2.642581 2.689590 2.612007 2.603252 2.669008 2.744388 2.920174 2.795259 2.898792 2.834482 5.064610 5.278698 57.406050 57.412823 57.413669 57.401533 57.409778 57.401779 57.394203 57.387428 57.375513 57.378330 57.372180 105.850383 105.841134 5.789851296357D+02 PT1419.900S 2017-07-30T12:08:12.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O 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 -0.238537 -0.215330 -0.068751 -0.365469 -0.317416 -0.371772 -0.345976 -0.723233 -0.535812 -0.366905 -0.719959 0.238844 -0.700919 0.200080 0.199871 0.219147 0.240056 0.225230 0.211860 0.215324 0.187846 0.191103 0.232871 0.215181 0.209634 0.240287 0.240450 0.202612 0.203594 0.210327 0.224887 0.219639 0.211191 0.211216 0.218830 0.00000 -9.90783 -9.89078 -9.88914 -9.88868 -9.88779 -9.88180 -9.88090 -9.87894 -0.99944 -0.92245 -0.73971 -0.72750 -0.69190 -0.66216 -0.63834 -0.61131 -0.56315 -0.55065 -0.51642 -0.51049 -0.47983 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 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 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|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 1.13240 0.85928 0.94929 0.90366 0.97715 1.22120 1.21683 0.15719 0.43210 0.42903 1.13253 0.85916 0.97660 0.85661 1.30933 1.03349 1.03369 0.44968 0.30305 0.28712 1.17434 0.81413 0.72542 0.56260 0.87603 0.87140 0.86359 0.09353 0.05720 0.01382 1.17431 0.81428 0.72443 0.61895 0.92537 0.85548 0.87174 0.18168 0.09812 0.08945 1.17445 0.81411 0.74779 0.63068 0.73633 0.91419 0.92371 0.03395 0.16921 0.15539 1.17428 0.81426 0.72394 0.61518 0.84234 0.90673 0.91175 0.04539 0.16170 0.16813 1.17431 0.81425 0.72445 0.61313 0.86050 0.89338 0.89687 0.03896 0.15807 0.16296 1.17425 0.81433 0.72445 0.70033 0.92556 0.91322 0.86555 0.23222 0.22285 0.14237 1.17424 0.81416 0.72481 0.65231 0.86249 0.90893 0.91475 0.08400 0.19075 0.19542 1.17431 0.81428 0.72446 0.60781 0.85162 0.89731 0.90087 0.05224 0.16296 0.17021 1.17425 0.81438 0.72417 0.69017 0.91538 0.91283 0.87489 0.23365 0.22495 0.14939 1.17468 0.81393 0.80678 0.25288 0.84242 0.78886 0.79230 0.03294 0.12478 0.11505 1.17426 0.81436 0.72495 0.68449 0.89073 0.90226 0.90608 0.17984 0.20504 0.21202 0.51372 0.29567 0.51447 0.29212 0.51172 0.27054 0.51465 0.24932 0.51318 0.25879 0.51222 0.27820 0.51183 0.27386 0.51343 0.30202 0.51336 0.30229 0.50866 0.26034 0.51123 0.27703 0.51110 0.28066 0.50710 0.25084 0.50654 0.25256 0.51389 0.28880 0.51386 0.28832 0.51067 0.28144 0.51267 0.26494 0.51077 0.27116 0.51088 0.28005 0.51089 0.27986 0.51126 0.27165 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 O O 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 -0.278118 -0.241271 -0.052082 -0.353793 -0.299807 -0.363717 -0.336879 -0.715130 -0.521860 -0.356065 -0.714058 0.255384 -0.694040 0.190605 0.193407 0.217744 0.236036 0.228032 0.209579 0.214304 0.184547 0.184343 0.230999 0.211747 0.208242 0.242058 0.240898 0.197315 0.197817 0.207890 0.222389 0.218071 0.209074 0.209252 0.217085 0.00000 -3.02843407e-01 -4.67498685e-01 5.14298532e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7698 -1.1883 1.3072 1.9270 -74.1463 -84.3271 -85.6110 -2.0064 1.4024 3.9930 7.2151 -2.9656 -4.2495 -2.0064 1.4024 3.9930 -34.4632 5.4849 -3.7465 -6.8725 12.1478 -7.5687 -2.2317 -2.5573 3.0744 4.4471 -6288.0830 -525.6203 -497.4558 30.9690 -42.6310 7.0778 1.0741 -6.5887 -7.9966 -1144.6381 -1141.3127 -187.1033 -5.1248 -5.1325 3.4375 0 -582.0551124 4.318E-9 2.768E-5 5.3642844,-2.2048709,-3.1594135,-1.4917201,1.0426329,2.9686779 C01 [X(C11H22O2)] -0.3028434 -0.4674987 0.5142985 @ -0.000123600 0.000060778 -0.000044926 -0.000007176 0.000048731 -0.000066005 -0.000026634 0.000005951 0.000025792 -0.000003470 -0.000004747 -0.000005614 0.000139994 -0.000069567 0.000054146 0.000007568 -0.000011823 0.000006469 0.000000780 0.000015736 -0.000009966 -0.000013935 0.000004850 -0.000011639 -0.000004215 0.000052147 -0.000031568 0.000002597 -0.000015683 0.000010912 0.000004281 -0.000014308 0.000005142 0.000060784 -0.000084977 0.000071772 0.000000649 0.000012475 0.000004977 -0.000001206 0.000001631 -0.000011689 0.000006340 -0.000002519 -0.000000416 0.000003456 0.000002098 0.000003893 -0.000011197 0.000003969 -0.000009313 -0.000003493 0.000000261 -0.000018504 -0.000004581 -0.000002915 -0.000000180 -0.000004062 -0.000002094 0.000005105 -0.000000852 0.000002256 0.000004326 -0.000001488 -0.000000036 0.000008626 0.000002165 0.000004721 -0.000005451 0.000003228 0.000002119 -0.000009067 -0.000000715 -0.000004753 -0.000015968 -0.000008719 -0.000010604 0.000003054 -0.000003254 -0.000006170 0.000007167 -0.000002411 0.000004796 -0.000002715 0.000003765 0.000003045 0.000002422 0.000002247 -0.000003575 -0.000002485 -0.000002227 -0.000007106 0.000007430 -0.000000732 0.000004560 0.000008948 -0.000002833 0.000007585 0.000001189 -0.000002710 0.000002963 0.000011489 -0.000008346 0.000000206 0.000002650 164.11649999999997 AuxInfo=1/0/N:13,11,8,10,4,7,6,9,5,3,12,2,1/CRV:11.3,12.1/rA:35OO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s6;s3;s6;s7;s4;s1s2s9;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000102855 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:13,11,8,10,4,7,6,9,5,3,12,2,1/CRV:11.3,12.1/rA:35OO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s6;s3;s6;s7;s4;s1s2s9;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1832.inp" -scrdir="/scratch/" chk=000102855-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 000102855 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 16 16 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 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 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 (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| 0.000313 0.000063 0.044729 0.013378 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.710024e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 800.4228056316 174 400 174 52 52 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 35 35 35 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 0 164.11649999999997 AuxInfo=1/0/N:13,11,8,10,4,7,6,9,5,3,12,2,1/CRV:11.3,12.1/rA:35OO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s6;s3;s6;s7;s4;s1s2s9;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329551 0.000000 2.451287 4.260071 0.000000 2.974865 4.990660 1.553183 0.000000 1.496080 2.755645 1.536263 2.573888 0.000000 3.776453 2.905203 6.222942 6.567054 5.011041 0.000000 4.960241 4.435841 7.388642 7.558713 6.327841 1.544242 0.000000 2.976715 4.913050 1.547350 2.555979 2.543341 6.496079 7.527080 0.000000 2.398705 2.481539 4.833864 5.096541 3.790788 1.540771 2.562155 5.093837 0.000000 6.309260 5.354722 8.757669 9.001706 7.584547 2.574976 1.545838 8.922603 3.946352 0.000000 3.689091 5.223267 2.606773 1.544361 3.138807 6.971117 8.014731 3.957143 5.635192 9.373704 0.000000 1.398107 1.252682 3.749810 4.289719 2.458290 2.555202 3.926374 4.252208 1.521101 5.129980 4.745016 0.000000 7.535563 6.821731 9.960140 10.083534 8.893328 3.955103 2.575606 10.035918 5.137750 1.543867 10.494615 6.467996 0.000000 3.387082 4.830394 1.112488 2.169667 2.121208 7.095862 8.345051 2.172113 5.784289 9.660020 2.795128 4.558143 10.919908 0.000000 3.941976 6.036964 2.167129 1.108389 3.506854 7.539773 8.458299 2.702591 6.034446 9.935877 2.175950 5.303865 10.957182 2.519560 0.000000 2.623949 4.806859 2.175577 1.107018 2.823436 5.908315 6.746340 2.809757 4.398195 8.233244 2.183089 3.889472 9.221215 3.080511 1.776591 0.000000 2.118487 2.718869 2.211152 2.852057 1.104786 5.190813 6.560200 3.522634 4.111502 7.736322 2.826998 2.720561 9.086876 2.480585 3.865148 3.204028 0.000000 2.120296 2.673721 2.199858 3.540983 1.105823 5.136836 6.531260 2.770081 4.106616 7.676198 4.150528 2.699737 9.046017 2.492569 4.349298 3.831424 1.789449 0.000000 4.056632 2.871583 6.414607 6.997684 5.140863 1.107169 2.183949 6.561496 2.174734 2.807675 7.495647 2.795388 4.249268 7.220470 7.954412 6.436155 5.407092 5.026649 0.000000 4.088913 2.789513 6.476079 6.764565 5.156767 1.106783 2.184883 6.983230 2.174593 2.814192 6.926447 2.777618 4.253228 7.261000 7.803679 6.188179 5.099937 5.321590 1.767287 0.000000 5.069724 4.891080 7.409258 7.616835 6.488709 2.184471 1.110589 7.321287 2.792467 2.178766 8.269094 4.219966 2.800624 8.413106 8.425642 6.756598 6.893578 6.653682 2.546878 3.101493 0.000000 5.102245 4.844596 7.470047 7.410601 6.507012 2.183993 1.110569 7.711221 2.798134 2.178572 7.761719 4.212389 2.799412 8.454717 8.291823 6.528868 6.658929 6.884800 3.100625 2.542811 1.776955 0.000000 2.665390 4.761920 2.192914 2.827911 2.829448 5.860669 6.739237 1.104581 4.428842 8.174158 4.302209 3.885105 9.194380 3.096528 3.063445 2.630558 3.859390 3.146301 5.979816 6.467219 6.438843 6.904550 0.000000 3.984668 5.994187 2.197404 2.789507 3.506142 7.518520 8.476501 1.105408 6.076910 9.907475 4.208994 5.307742 10.960564 2.524095 2.472468 3.158502 4.376182 3.781113 7.620920 8.019314 8.219684 8.600642 1.789658 0.000000 3.356288 4.887818 2.207114 3.527501 2.783788 6.621772 7.728600 1.106230 5.360821 9.030295 4.795801 4.420164 10.201950 2.522778 3.725137 3.829383 3.798971 2.551209 6.501267 7.131163 7.499258 8.060918 1.788025 1.788440 0.000000 2.583275 3.203074 4.829810 5.151790 4.018048 2.197434 2.823891 4.749728 1.107438 4.264129 5.963211 2.142693 5.288359 5.845900 5.958669 4.387115 4.592461 4.262648 2.548587 3.103728 2.597912 3.154154 3.924680 5.680160 4.989094 0.000000 2.652725 3.151194 4.929894 4.846163 4.060632 2.193112 2.806504 5.330938 1.108509 4.253868 5.248222 2.139550 5.271865 5.916566 5.769374 4.026120 4.251277 4.628740 3.101476 2.553837 3.122430 2.584621 4.642946 6.216771 5.800767 1.764187 0.000000 6.478891 5.336768 8.893251 9.319095 7.669994 2.799578 2.177881 8.967151 4.231010 1.109019 9.770130 5.252310 2.182130 9.750896 10.252208 8.617848 7.883450 7.601814 2.575756 3.133722 2.531669 3.092412 8.255953 9.982035 8.938998 4.449811 4.783392 0.000000 6.503487 5.292840 8.943021 9.150933 7.684403 2.798284 2.177999 9.287028 4.234110 1.109022 9.344566 5.245187 2.182081 9.785777 10.142144 8.440310 7.678267 7.803383 3.122397 2.581615 3.092640 2.532453 8.622973 10.296883 9.413575 4.794970 4.451216 1.774038 0.000000 4.371448 5.694624 2.852765 2.202245 3.470753 7.755182 8.899028 4.249433 6.467095 10.214599 1.106934 5.405518 11.402555 2.587165 2.566850 3.111200 3.054513 4.313874 8.188209 7.660925 9.173813 8.710916 4.832116 4.400998 4.952077 6.809764 6.186166 10.547598 10.147334 0.000000 3.297193 4.460986 2.930352 2.208014 2.883224 6.221146 7.310611 4.370548 5.009882 8.592864 1.105309 4.095099 9.757362 3.222015 3.108222 2.533104 2.288861 3.903621 6.779525 6.050667 7.686077 7.054780 4.605459 4.854780 5.102650 5.517071 4.612333 9.006082 8.473746 1.787575 0.000000 4.489309 6.084677 3.556538 2.195792 4.161351 7.539936 8.440151 4.743796 6.201807 9.818983 1.105378 5.512380 10.836444 3.789733 2.489708 2.547075 3.860235 5.207618 8.175617 7.483521 8.694833 8.052264 4.972748 4.848031 5.680475 6.519602 5.642529 10.315212 9.779996 1.786027 1.780017 0.000000 7.644875 7.157422 10.012647 10.164938 9.044225 4.278822 2.840548 9.920135 5.293128 2.198289 10.726472 6.685134 1.106580 11.008560 10.970175 9.266872 9.364847 9.169222 4.476229 4.817053 2.611884 3.158675 9.014639 10.801126 10.065779 5.209772 5.483597 2.550412 3.108610 11.654241 10.076926 11.072156 0.000000 7.671283 7.127328 10.062918 10.016526 9.061352 4.281417 2.845629 10.218206 5.300965 2.198584 10.343799 6.683852 1.106540 11.045014 10.873664 9.107962 9.195990 9.342212 4.815781 4.477380 3.168061 2.616262 9.360673 11.101185 10.497697 5.515519 5.200856 3.108726 2.546834 11.296479 9.606444 10.578486 1.785970 0.000000 8.466450 7.545346 10.907661 11.081238 9.774734 4.772788 3.538806 11.005456 6.077767 2.203668 11.447442 7.324755 1.105522 11.835779 11.980466 10.248943 9.926193 9.867620 4.933797 4.941509 3.815525 3.817065 10.192064 11.955630 11.118407 6.275918 6.264274 2.527894 2.531530 12.326927 10.667452 11.810385 1.787186 1.786935 0.000000 C11H22O2 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 0 164.11649999999997 AuxInfo=1/0/N:13,11,8,10,4,7,6,9,5,3,12,2,1/CRV:11.3,12.1/rA:35OO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s6;s3;s6;s7;s4;s1s2s9;s10;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7125607 0.2160384 0.2142080 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= 7503 NPrTT= 36924 LenC2= 6542 LenP2D= 20986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 2.81D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 169 169 169 169 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -581.657062895422 -581.793355121470 -0.136292226047 -581.890702505408 -0.097347383938 -581.072930937039 0.817771568369 -581.975532293081 -0.902601356042 -582.046069239628 -0.070536946547 -582.054161710671 -0.008092471043 -582.054815250006 -0.000653539335 -582.054853462794 -0.000038212788 -582.055063610355 -0.000210147561 -582.055063353935 0.000000256421 -582.055063776186 -0.000000422252 -582.055063836612 -0.000000060426 -582.055063853983 -0.000000017371 -582.055063855287 -0.000000001304 -582.055063855337 -0.000000000050 -582.055063855333 0.000000000004 -582.055063855 17 5.789852592709e+02 -2.956130542938e+03 9.946674141802e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699357. IVT= 111832 IEndB= 111832 NGot= 939524096 MDV= 823504340 LenX= 823504340 LenY= 823473623 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= 15225 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118597689. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 6.34D-15 1.00D-09 XBig12= 1.15D+02 3.48D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 6.34D-15 1.00D-09 XBig12= 1.79D+01 1.08D+00. 105 vectors produced by pass 2 Test12= 6.34D-15 1.00D-09 XBig12= 5.19D-02 1.96D-02. 104 vectors produced by pass 3 Test12= 6.34D-15 1.00D-09 XBig12= 6.75D-06 2.99D-04. 42 vectors produced by pass 4 Test12= 6.34D-15 1.00D-09 XBig12= 3.60D-10 2.05D-06. 3 vectors produced by pass 5 Test12= 6.34D-15 1.00D-09 XBig12= 1.32D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 464 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.591 -0.102 110.476 1.579 2.024 113.271 199.412 1.877 177.964 7.828 15.486 199.532 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1459.200S 2017-07-30T12:14:27.000+02:00 -18.79762 -18.75446 -10.02172 -9.94670 -9.90943 -9.90784 -9.89077 -9.88914 -9.88868 -9.88778 -9.88180 -9.88091 -9.87894 -0.99943 -0.92245 -0.73971 -0.72749 -0.69190 -0.66215 -0.63834 -0.61131 -0.56315 -0.55065 -0.51642 -0.51049 -0.47983 -0.44152 -0.43713 -0.42040 -0.40802 -0.39678 -0.39207 -0.37235 -0.36763 -0.36555 -0.35970 -0.35529 -0.34486 -0.32712 -0.31613 -0.31448 -0.31161 -0.30584 -0.29066 -0.28636 -0.28375 -0.28219 -0.27790 -0.27487 -0.27200 -0.24903 -0.22118 -0.03926 0.05068 0.08157 0.08833 0.09179 0.09511 0.10749 0.11476 0.12518 0.13269 0.13626 0.14366 0.14736 0.14955 0.15700 0.15955 0.16330 0.16513 0.17403 0.17736 0.17933 0.18028 0.18488 0.18914 0.20166 0.20443 0.20574 0.20873 0.21440 0.22481 0.23593 0.23903 0.24505 0.24703 0.25291 0.26445 0.26731 0.27608 0.27653 0.29385 0.30441 0.30886 0.31685 0.32137 0.32749 0.33366 0.34494 0.35179 0.36183 0.36616 0.38480 0.40222 0.40992 0.41505 0.43015 0.44338 0.45424 0.46332 0.46906 0.48816 0.49111 0.49721 0.51242 0.52781 0.53952 0.57581 0.58264 0.63736 0.70303 0.70909 0.74825 0.77135 0.84093 0.84720 0.85793 0.87392 0.91713 0.92127 0.93239 0.95648 0.97290 0.99192 0.99604 1.00846 1.01241 1.03776 1.04753 1.06521 1.07129 1.08141 1.08525 1.09879 1.11413 1.12898 1.13919 1.14068 1.16142 1.16911 1.17487 1.18450 1.21960 1.25180 1.29605 1.33700 1.36912 1.38753 1.48361 1.65339 1.76825 22.40636 22.47438 22.52434 22.57741 22.58997 22.62289 22.63822 22.65460 22.66996 22.67424 22.67963 41.51422 41.55234 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 O O 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 -0.278132 -0.241334 -0.052413 -0.353758 -0.299876 -0.363662 -0.336813 -0.714954 -0.521878 -0.356028 -0.713956 0.255556 -0.694012 0.190707 0.193429 0.217752 0.236046 0.228096 0.209550 0.214280 0.184516 0.184307 0.230978 0.211721 0.208207 0.242043 0.240880 0.197297 0.197795 0.207860 0.222360 0.218052 0.209063 0.209238 0.217084 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.278132 -0.241334 0.138294 0.057423 0.164266 0.060168 0.032011 -0.064049 -0.038955 0.039064 -0.065684 0.255556 -0.058627 0.00000 2.99196365e-01 3.20727448e-01 6.18328611e-01 1.56591205e+02 -1.02244393e-01 1.10475943e+02 1.57942961e+00 2.02391950e+00 1.13271115e+02 -29.0866 -13.0326 -2.0614 -0.0007 0.0001 0.0006 6.3014 21.3816 28.5486 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 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 -27.8734 19.5146 27.1101 46.3719 54.7146 89.4848 97.3922 117.0402 126.3183 172.7067 191.8726 206.9059 227.8154 232.5609 241.7917 284.5236 291.0541 363.9988 390.1573 435.6142 465.0585 546.1344 553.9489 676.6779 721.0433 749.9907 769.7393 789.9228 836.6239 857.3642 883.3672 904.6201 919.2718 951.3824 953.5518 965.1372 1013.7254 1023.7576 1050.3623 1068.1111 1075.3651 1106.0303 1109.0458 1114.9781 1130.0545 1134.7124 1182.4490 1196.5363 1221.4573 1243.0831 1251.8342 1261.5135 1283.7389 1289.0820 1289.7326 1303.0712 1339.4510 1346.3478 1348.1673 1356.0849 1364.4480 1389.0460 1389.2087 1391.7161 1439.3585 1462.7154 1465.1238 1465.7791 1468.6250 1477.1957 1477.4409 1478.9839 1480.0625 1484.9014 1487.5695 1492.4250 1639.5406 2951.0688 2955.5495 2969.0391 2971.6015 2974.4804 2978.3032 2982.2677 2983.3728 2992.1212 2994.3707 3008.3553 3021.2540 3030.3958 3034.8903 3059.8184 3067.0678 3068.7081 3069.5622 3071.3650 3072.1911 3075.7296 3085.2886 1.7926 2.9981 6.0119 3.2612 3.3034 2.2184 1.7036 2.1964 3.0192 2.8684 3.5539 1.0978 1.3952 1.1074 3.5506 3.1995 2.6207 2.0346 3.1896 2.4888 3.1853 2.6362 3.0374 4.7428 1.0848 1.1841 1.9187 1.4649 1.3009 3.7149 2.4880 1.9543 2.1115 1.7337 1.2405 1.3394 3.7752 1.5538 2.9933 2.7319 2.1985 1.6973 1.6554 2.0311 2.0812 2.8512 1.9668 1.5599 1.1498 1.3747 1.2538 1.2329 1.0524 1.1230 1.3197 1.4424 1.5932 1.4642 1.5862 1.4809 1.6636 1.2213 1.2236 1.2133 1.0860 1.0696 1.0662 1.0659 1.0741 1.0479 1.0435 1.0703 1.0589 1.0616 1.0851 1.0544 9.7384 1.0587 1.0808 1.0578 1.0376 1.0362 1.0390 1.0585 1.0613 1.0979 1.0604 1.0588 1.1011 1.1001 1.0995 1.1030 1.1041 1.1010 1.0995 1.0992 1.1011 1.1004 1.0996 0.0008 0.0007 0.0026 0.0041 0.0058 0.0105 0.0095 0.0177 0.0284 0.0504 0.0771 0.0277 0.0427 0.0353 0.1223 0.1526 0.1308 0.1588 0.2861 0.2783 0.4059 0.4633 0.5492 1.2795 0.3323 0.3924 0.6698 0.5386 0.5365 1.6089 1.1439 0.9422 1.0513 0.9245 0.6646 0.7351 2.2857 0.9595 1.9457 1.8363 1.4979 1.2233 1.1996 1.4877 1.5659 2.1630 1.6202 1.3158 1.0108 1.2516 1.1576 1.1560 1.0218 1.0995 1.2934 1.4430 1.6841 1.5637 1.6986 1.6046 1.8248 1.3883 1.3913 1.3846 1.3256 1.3483 1.3485 1.3493 1.3650 1.3472 1.3420 1.3793 1.3667 1.3791 1.4148 1.3837 15.4235 5.4324 5.5626 5.4940 5.3982 5.4017 5.4301 5.5469 5.5655 5.7912 5.6017 5.6459 5.9217 5.9521 5.9668 6.0844 6.1193 6.1086 6.1037 6.1093 6.1232 6.1335 6.1670 0.0060 0.2140 1.0201 0.2968 0.3534 0.1542 0.8537 0.1317 0.7935 3.8484 1.5261 0.3587 0.0837 0.0789 7.6757 0.6710 7.3799 1.4788 2.0107 0.8251 5.1740 1.1673 0.6115 3.3723 13.4519 0.0176 10.1185 4.1514 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