Gaussian 09 GINC-KIMIK2068 CBGUSER 000014695 EM64L-G09RevD.01 20-Apr-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 236.1806999999999 0 1 AuxInfo=1/0/N:7,19,17,18,15,16,3,4,8,9,12,13,5,6,14,10,11,1,2/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.1/rA:37OO1CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s6;;s1s2s5;s8s10;s9s10;s10;s14;s14;s15;s16;s17s18;s3;s3;s4;s4;s5;s7;s7;s7;s8;s9;s12;s13;s15;s16;s1;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8707.inp" -scrdir="/scratch/" chk=000014695.chk nprocshared=4 mem=3GB #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 000014695 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 16 16 12 12 12 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 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 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 0 0 0 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 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 R38 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 12 13 14 14 15 15 16 16 17 17 18 18 19 11 34 11 4 5 20 21 6 22 23 7 11 24 8 9 25 26 27 12 28 13 29 12 13 14 30 31 15 16 17 32 18 33 19 35 19 36 37 1.3581 0.981 1.2241 1.5364 1.5403 1.0985 1.0981 1.5078 1.0975 1.0982 1.5272 1.5195 1.0971 1.3867 1.3866 1.0958 1.0956 1.095 1.3949 1.0862 1.3949 1.0863 1.3949 1.3947 1.4467 1.0875 1.0875 1.3949 1.3949 1.3949 1.0875 1.395 1.0874 1.3949 1.0861 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 4 5 5 20 3 3 3 6 6 22 3 3 3 7 7 11 4 4 8 5 5 5 25 25 26 6 6 12 6 6 13 12 12 13 1 1 2 8 8 10 9 9 10 10 10 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 34 5 20 21 20 21 21 6 22 23 22 23 23 7 11 24 11 24 24 8 9 9 25 26 27 26 27 27 12 28 28 13 29 29 13 14 14 2 5 5 10 30 30 10 31 31 15 16 16 17 32 32 18 33 33 19 35 35 19 36 36 18 37 37 111.8758 114.5337 108.6998 108.9003 109.4621 108.7607 106.1531 113.958 109.9724 109.3377 108.829 109.1232 105.2538 110.5795 111.6745 108.8336 108.3466 108.5714 108.7692 119.4057 119.4112 121.1831 111.5136 110.7807 110.8332 107.4835 108.0969 107.9843 119.4031 121.1234 119.4734 119.4138 121.124 119.462 119.9989 119.9975 120.0036 122.865 112.2647 124.8553 120.002 119.0581 120.9399 119.9991 119.049 120.9519 119.9798 120.0237 119.9966 120.0001 120.9482 119.0517 120.0006 120.9502 119.0492 120.0042 120.0127 119.9831 120.0007 120.0099 119.9893 119.9978 120.0009 120.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 34 34 5 5 5 20 20 20 21 21 21 4 4 4 20 20 20 21 21 21 3 3 22 22 23 23 3 3 3 11 11 11 24 24 24 3 3 7 7 24 24 4 4 9 9 4 4 8 8 6 6 28 28 6 6 29 29 13 13 14 14 12 12 14 14 12 12 13 13 10 10 16 16 10 10 15 15 14 14 32 32 14 14 33 33 15 15 35 35 16 16 36 36 1 1 3 3 3 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 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 2 5 6 22 23 6 22 23 6 22 23 7 11 24 7 11 24 7 11 24 8 9 8 9 8 9 25 26 27 25 26 27 25 26 27 1 2 1 2 1 2 12 28 12 28 13 29 13 29 10 30 10 30 10 31 10 31 8 30 8 30 9 31 9 31 15 16 15 16 17 32 17 32 18 33 18 33 19 35 19 35 19 36 19 36 18 37 18 37 17 37 17 37 0.548 179.2025 -177.7416 59.761 -55.3395 59.4962 -63.0011 -178.1016 -55.7391 -178.2364 66.6631 177.825 -61.443 58.6482 -59.8259 60.9061 -179.0026 55.7464 176.4784 -63.4303 -90.0001 89.9995 33.1219 -146.8786 147.4801 -32.5203 59.7123 179.381 -60.7681 -62.9814 56.6873 176.5382 179.0474 -61.2838 58.5671 121.2973 -60.0798 -116.6767 61.9461 1.1683 179.7911 179.9967 0.1355 -0.0029 -179.864 -179.9967 -0.1235 0.0029 179.8761 0.0001 -179.9637 179.8636 -0.1002 -0.0001 179.9648 -179.8755 0.0894 0.0026 179.9657 179.9974 -0.0394 -0.0026 -179.9668 -179.9974 0.0383 -90.0264 90.0001 89.9684 -90.005 -179.9694 0.022 0.004 179.9954 179.9752 -0.0263 0.0018 -179.9997 -0.0146 -179.9941 179.9939 0.0143 0.0029 179.9947 -179.9956 -0.0038 0.0193 -179.9942 179.9989 -0.0147 -0.0134 -179.9999 179.9947 0.0083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 222 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 9395 LenP2D= 30234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 7.77D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00097 0.00309 0.00354 0.00421 0.00864 0.01727 0.01944 0.01954 0.02056 0.02156 0.02156 0.02157 0.02157 0.02158 0.02159 0.02160 0.02162 0.02167 0.02174 0.02187 0.02196 0.02233 0.02289 0.02310 0.03627 0.04039 0.04313 0.04353 0.04643 0.04747 0.05483 0.05547 0.05734 0.05887 0.08452 0.09071 0.12198 0.12940 0.14473 0.15383 0.15863 0.15975 0.15994 0.15999 0.16000 0.16002 0.16047 0.16076 0.16083 0.16170 0.16300 0.17222 0.18154 0.19191 0.21990 0.22004 0.22021 0.22302 0.22568 0.23157 0.23560 0.24739 0.24934 0.25075 0.25125 0.26676 0.28358 0.29233 0.30295 0.31590 0.32567 0.33873 0.33932 0.33995 0.34121 0.34199 0.34324 0.34328 0.34565 0.35106 0.35108 0.35115 0.35190 0.35254 0.35264 0.35267 0.35270 0.35799 0.41315 0.42161 0.42287 0.42602 0.43517 0.46279 0.46356 0.46442 0.46492 0.46583 0.46866 0.47703 0.48300 0.51286 0.52217 0.84874 RFO step: Lambda=-5.27261882D-08. 1 2 3 0.00221410 0.00000214 0.00000000 0.00000121 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 R35 R36 R37 R38 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 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.65606 1.88232 2.36494 2.93677 2.92032 2.09053 2.09218 2.87400 2.09156 2.09332 2.94241 2.88053 2.09278 2.68253 2.67910 2.08810 2.08511 2.08687 2.66237 2.07344 2.66586 2.07361 2.68869 2.68635 2.81832 2.07125 2.07145 2.68889 2.68877 2.66679 2.07108 2.66675 2.07112 2.67274 2.07104 2.67281 2.07109 2.07047 1.90470 1.98260 1.90445 1.90694 1.90237 1.89491 1.86924 1.95696 1.89297 1.90355 1.91387 1.92055 1.87386 1.95038 1.94003 1.92202 1.89485 1.88493 1.86891 2.10454 2.12218 2.05612 1.93246 1.94140 1.91234 1.89640 1.88691 1.89307 2.11413 2.08125 2.08780 2.11536 2.08339 2.08433 2.05249 2.11505 2.11563 2.11952 1.94108 2.22221 2.11486 2.08316 2.08482 2.11341 2.08334 2.08582 2.11213 2.11191 2.05914 2.11266 2.08526 2.08482 2.11295 2.08476 2.08502 2.09975 2.08899 2.09440 2.09949 2.08920 2.09444 2.08238 2.10038 2.10043 -0.01299 3.10092 3.11948 1.00354 -1.03208 0.99321 -1.12274 3.12483 -1.04520 3.12204 1.08643 2.99727 -1.16596 0.90233 -1.15848 0.96148 3.02976 0.87206 2.99201 -1.22289 -1.36613 1.74666 0.73774 -2.43265 2.79515 -0.37525 1.03407 -3.13859 -1.04565 -1.11180 0.99872 3.09167 -3.13255 -1.02202 1.07093 2.76680 -0.40449 -1.36428 1.74761 0.66681 -2.50449 3.11304 -0.02551 -0.00082 -3.13937 -3.11261 0.04466 0.00095 -3.12496 -0.00020 -3.11347 3.13833 0.02506 -0.00006 -3.10377 3.12585 0.02214 0.00109 3.11433 3.13800 -0.03195 -0.00096 3.10269 -3.13787 -0.03421 -0.57706 2.56403 2.55968 -0.58242 3.14033 -0.03380 -0.00077 3.10828 3.14035 -0.03402 -0.00173 3.10708 0.00230 3.13318 -3.10676 0.02411 0.00271 3.13313 -3.10610 0.02432 -0.00133 3.14048 -3.13217 0.00964 -0.00115 3.14023 -3.13153 0.00985 -0.00008 0.00000 0.00006 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00010 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 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0.00011 0.00005 -0.00006 0.00001 -0.00014 -0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00002 0.00005 0.00001 -0.00006 0.00009 0.00001 -0.00010 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00004 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00004 0.00004 0.00001 -0.00004 0.00003 -0.00001 0.00001 0.00000 -0.00030 -0.00035 -0.00119 -0.00114 -0.00119 -0.00112 -0.00107 -0.00112 -0.00123 -0.00117 -0.00123 0.00054 0.00025 0.00036 0.00062 0.00033 0.00044 0.00059 0.00031 0.00041 0.00277 0.00311 0.00291 0.00325 0.00277 0.00311 -0.00065 -0.00064 -0.00071 -0.00033 -0.00032 -0.00039 -0.00052 -0.00051 -0.00058 -0.00300 -0.00304 -0.00325 -0.00329 -0.00306 -0.00310 0.00040 0.00026 0.00008 -0.00006 -0.00030 -0.00034 0.00003 -0.00001 -0.00012 -0.00015 0.00002 -0.00001 -0.00009 -0.00021 -0.00005 -0.00017 0.00006 0.00009 0.00012 0.00015 0.00005 0.00017 -0.00002 0.00010 -0.00120 -0.00110 -0.00114 -0.00103 0.00009 0.00016 -0.00001 0.00006 -0.00003 0.00010 0.00007 0.00020 -0.00005 -0.00007 -0.00012 -0.00014 -0.00008 -0.00005 -0.00021 -0.00018 0.00004 0.00001 0.00006 0.00003 0.00003 0.00005 -0.00001 0.00002 2.65583 1.88233 2.36502 2.93674 2.92038 2.09053 2.09220 2.87404 2.09160 2.09330 2.94230 2.88056 2.09274 2.68258 2.67908 2.08812 2.08515 2.08690 2.66238 2.07346 2.66590 2.07363 2.68870 2.68629 2.81850 2.07126 2.07145 2.68887 2.68874 2.66682 2.07109 2.66678 2.07113 2.67276 2.07105 2.67282 2.07110 2.07048 1.90484 1.98250 1.90462 1.90693 1.90227 1.89493 1.86925 1.95705 1.89314 1.90352 1.91370 1.92052 1.87384 1.95033 1.93987 1.92207 1.89475 1.88508 1.86905 2.10453 2.12219 2.05613 1.93247 1.94151 1.91239 1.89634 1.88692 1.89293 2.11411 2.08124 2.08783 2.11536 2.08337 2.08435 2.05254 2.11506 2.11557 2.11960 1.94109 2.22211 2.11484 2.08317 2.08483 2.11339 2.08334 2.08584 2.11212 2.11189 2.05918 2.11265 2.08525 2.08483 2.11292 2.08477 2.08504 2.09975 2.08895 2.09443 2.09950 2.08916 2.09447 2.08237 2.10038 2.10044 -0.01329 3.10058 3.11829 1.00240 -1.03327 0.99208 -1.12381 3.12371 -1.04642 3.12087 1.08520 2.99781 -1.16571 0.90268 -1.15786 0.96181 3.03019 0.87265 2.99232 -1.22248 -1.36336 1.74977 0.74066 -2.42940 2.79791 -0.37214 1.03342 -3.13923 -1.04635 -1.11214 0.99840 3.09128 -3.13307 -1.02254 1.07035 2.76380 -0.40754 -1.36753 1.74432 0.66375 -2.50759 3.11344 -0.02525 -0.00075 -3.13943 -3.11291 0.04432 0.00098 -3.12498 -0.00033 -3.11362 3.13835 0.02505 -0.00015 -3.10398 3.12580 0.02197 0.00115 3.11442 3.13812 -0.03180 -0.00091 3.10286 -3.13788 -0.03411 -0.57827 2.56293 2.55854 -0.58346 3.14043 -0.03363 -0.00078 3.10835 3.14033 -0.03392 -0.00166 3.10728 0.00225 3.13311 -3.10688 0.02398 0.00262 3.13308 -3.10631 0.02415 -0.00129 3.14049 -3.13211 0.00967 -0.00112 3.14028 -3.13154 0.00986 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000013 0.009077 0.002214 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.170807e-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 R38 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 12 13 14 14 15 15 16 16 17 17 18 18 19 11 34 11 4 5 20 21 6 22 23 7 11 24 8 9 25 26 27 12 28 13 29 12 13 14 30 31 15 16 17 32 18 33 19 35 19 36 37 1.4055 0.9961 1.2515 1.5541 1.5454 1.1063 1.1071 1.5209 1.1068 1.1077 1.5571 1.5243 1.1075 1.4195 1.4177 1.105 1.1034 1.1043 1.4089 1.0972 1.4107 1.0973 1.4228 1.4216 1.4914 1.0961 1.0962 1.4229 1.4228 1.4112 1.096 1.4112 1.096 1.4144 1.0959 1.4144 1.096 1.0956 -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 = 0.0001|-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 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 11 4 4 4 5 5 20 3 3 3 6 6 22 3 3 3 7 7 11 4 4 8 5 5 5 25 25 26 6 6 12 6 6 13 12 12 13 1 1 2 8 8 10 9 9 10 10 10 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 34 5 20 21 20 21 21 6 22 23 22 23 23 7 11 24 11 24 24 8 9 9 25 26 27 26 27 27 12 28 28 13 29 29 13 14 14 2 5 5 10 30 30 10 31 31 15 16 16 17 32 32 18 33 33 19 35 35 19 36 36 18 37 37 109.1315 113.5945 109.1168 109.2597 108.9977 108.5702 107.0996 112.1258 108.4594 109.0655 109.6568 110.0392 107.3644 111.7486 111.1557 110.1236 108.5671 107.9986 107.0807 120.5814 121.5918 117.8071 110.7216 111.234 109.5691 108.6555 108.1121 108.4649 121.1305 119.2469 119.6224 121.2009 119.3695 119.4236 117.5992 121.1834 121.2168 121.4393 111.2154 127.3233 121.1727 119.3562 119.4514 121.0895 119.3666 119.5086 121.0162 121.0037 117.9801 121.0464 119.4763 119.4513 121.063 119.4478 119.4628 120.3069 119.6901 120.0001 120.2921 119.7024 120.0024 119.3113 120.3426 120.3461 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 34 34 5 5 5 20 20 20 21 21 21 4 4 4 20 20 20 21 21 21 3 3 22 22 23 23 3 3 3 11 11 11 24 24 24 3 3 7 7 24 24 4 4 9 9 4 4 8 8 6 6 28 28 6 6 29 29 13 13 14 14 12 12 14 14 12 12 13 13 10 10 16 16 10 10 15 15 14 14 32 32 14 14 33 33 15 15 35 35 16 16 36 1 1 3 3 3 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 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 2 5 6 22 23 6 22 23 6 22 23 7 11 24 7 11 24 7 11 24 8 9 8 9 8 9 25 26 27 25 26 27 25 26 27 1 2 1 2 1 2 12 28 12 28 13 29 13 29 10 30 10 30 10 31 10 31 8 30 8 30 9 31 9 31 15 16 15 16 17 32 17 32 18 33 18 33 19 35 19 35 19 36 19 36 18 37 18 37 17 37 17 -0.744 177.6698 178.7332 57.4986 -59.1337 56.9065 -64.328 179.0397 -59.8854 178.88 62.2477 171.7311 -66.8044 51.6995 -66.3761 55.0885 173.5924 49.9652 171.4298 -70.0663 -78.2734 100.0765 42.2697 -139.3805 160.15 -21.5001 59.2476 -179.8282 -59.9111 -63.7016 57.2225 177.1396 -179.4817 -58.5576 61.3595 158.526 -23.1758 -78.1677 100.1305 38.2051 -143.4967 178.3638 -1.4616 -0.0471 -179.8725 -178.3394 2.5589 0.0545 -179.0472 -0.0117 -178.3886 179.813 1.4361 -0.0033 -177.8327 179.0979 1.2685 0.0625 178.4379 179.794 -1.8306 -0.0551 177.7713 -179.7865 -1.9601 -33.0632 146.9079 146.6586 -33.3703 179.9279 -1.9365 -0.0441 178.0916 179.929 -1.9494 -0.099 178.0225 0.132 179.5178 -178.0041 1.3816 0.1551 179.515 -177.9662 1.3937 -0.0761 179.9361 -179.4599 0.5523 -0.0658 179.922 -179.4237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.1806999999999 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4.054364 2.181857 1.095971 3.435263 2.171075 3.914543 3.439016 6.948727 7.482795 6.565443 7.097416 9.212721 9.550243 10.757272 9.875752 4.552823 6.024429 2.287739 4.552622 0.000000 10.582303 9.267046 6.962236 6.460296 8.461159 5.057197 9.142360 5.026731 4.065468 2.749271 9.354109 4.056184 2.773554 2.181507 3.435088 1.095992 3.914242 2.171195 3.438995 6.961099 6.479908 7.215265 6.717180 8.702243 9.145732 10.209987 8.767774 6.031502 4.560789 4.554913 2.295701 4.346192 0.000000 0.996079 2.388138 4.473906 4.826492 3.285106 6.227986 3.916195 6.639979 7.390111 8.983134 1.971128 8.036658 8.669381 10.436416 11.017292 11.420802 12.419604 12.779510 13.245890 4.671479 5.383996 4.210119 5.021794 3.452248 4.229507 3.591268 4.924020 6.028263 7.427642 8.516903 9.559278 10.470736 11.207653 0.000000 12.668668 10.771845 9.626222 8.848620 11.109433 7.382265 12.021903 6.461937 7.112348 4.709204 11.386817 5.092462 5.895611 3.455202 2.173638 3.914554 1.095948 3.436657 2.179810 9.243078 9.666485 9.030772 9.430767 11.575680 11.772009 13.062164 12.051395 6.977450 8.023249 4.558743 6.033599 2.493016 5.010183 12.947952 0.000000 12.979194 11.518379 9.373012 8.848359 10.893609 7.385778 11.544737 7.114794 6.466660 4.709142 11.717046 5.897434 5.093899 3.455373 3.914886 2.173769 3.436688 1.095974 2.179888 9.265079 8.921940 9.513495 9.143902 11.176700 11.463068 12.626993 11.174346 8.029007 6.982822 6.035379 4.563450 5.010510 2.493413 13.555561 4.346053 0.000000 13.900217 12.171635 10.502257 9.845482 12.041466 8.325008 12.812285 7.688327 7.689441 5.445805 12.601710 6.301236 6.300909 3.954416 3.444530 3.444430 2.183231 2.183300 1.095646 10.229358 10.278958 10.277736 10.291628 12.430033 12.618682 13.895210 12.626790 8.418607 8.418077 6.049089 6.050180 4.343655 4.343781 14.327801 2.515838 2.515982 0.000000 1.3256796 0.1130541 0.1090026 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= 214 214 214 214 214 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 9325 LenP2D= 29860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 7.28D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 212 212 213 213 213 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -807.606677902051 -807.665495967121 -0.058818065070 -807.871704786389 -0.206208819268 -806.960548544984 0.911156241405 -807.896119003853 -0.935570458869 -807.989692545514 -0.093573541661 -807.991760427126 -0.002067881612 -807.992016801617 -0.000256374490 -807.992041467615 -0.000024665998 -807.992045469197 -0.000004001582 -807.991973776202 0.000071692995 -807.991973788266 -0.000000012064 -807.991973983144 -0.000000194877 -807.991974042859 -0.000000059716 -807.991974063815 -0.000000020956 -807.991974064710 -0.000000000895 -807.991974064839 -0.000000000129 -807.991974064833 0.000000000005 -807.991974065 18 8.050658160013e+02 -4.422359060268e+03 1.538989241010e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 402653184 MDV= 73478895 LenX= 73478895 LenY= 73427378 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.52560923e-01 -3.90219386e-02 -5.82667749e-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 8 8 6 6 6 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 -0.009736653 0.011988033 -0.027562831 0.001578839 0.005862661 0.044103695 0.003465973 0.001940758 0.004073329 -0.004667222 0.005845595 -0.004566024 0.003313683 0.000980379 -0.003959495 -0.034644658 0.002435817 -0.003667577 -0.005530071 -0.005870186 0.002706473 0.007008603 0.003337534 0.012620727 0.008927614 -0.006137822 -0.009874542 -0.006221549 0.000442556 -0.000538982 0.013830159 -0.022180559 -0.021516174 -0.003770764 0.004892146 0.012184472 -0.001717433 -0.005533375 -0.012672431 0.007026715 -0.000481947 0.000696234 0.004661707 0.011413048 -0.004393693 0.001716864 -0.011843957 0.005050515 0.007132987 0.008116149 -0.002757988 0.004892141 -0.009092678 0.004176835 0.013783149 -0.000980580 0.001482681 -0.000458348 -0.001160607 0.006204131 0.000692415 -0.005187255 -0.003714771 -0.003912992 0.003907752 0.005101481 -0.002611966 -0.000383544 -0.006815782 -0.001352399 0.003587033 -0.004790831 0.001732070 0.000020402 0.005538060 -0.006572618 -0.001271006 -0.001181400 0.002427500 -0.004297883 -0.003719528 -0.005560539 0.002560176 0.003575316 -0.004745427 -0.000915927 -0.005233554 0.005403701 0.000921759 0.003543896 0.005971881 -0.001523946 -0.002404046 -0.004927818 0.003484219 -0.001829748 -0.005722424 -0.002653540 0.000664526 -0.005014943 0.008836688 0.007928283 0.004050813 0.005126716 -0.001812034 0.002722509 -0.005667442 0.002590712 0.006828500 -0.000517165 0.000770065 0.044103695 0.008574765 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -808.012105614008 -808.012301420102 -0.000195806094 -808.012301611550 -0.000000191448 -808.012386786417 -0.000085174867 -808.012385844568 0.000000941849 -808.012387184577 -0.000001340009 -808.012387173540 0.000000011037 -808.012387226741 -0.000000053201 -808.012387228137 -0.000000001396 -808.012387228219 -0.000000000081 -808.012387228264 -0.000000000045 -808.012387228 11 8.038358972939e+02 -4.384286654756e+03 1.520701989424e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 402653184 MDV= 73478895 LenX= 73478895 LenY= 73427378 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= 25651 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 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 V V V V V V V V V V V V V V V -18.813851 -18.771262 -10.039290 -9.928489 -9.914896 -9.912570 -9.911002 -9.904897 -9.904756 -9.904066 -9.902745 -9.902575 -9.902173 -9.901577 -9.901499 -9.900762 -9.900097 -9.899528 -9.898510 -1.019473 -0.939197 -0.786154 -0.768412 -0.748024 -0.712404 -0.676710 -0.675406 -0.668016 -0.638145 -0.609074 -0.581039 -0.556460 -0.543128 -0.529808 -0.516373 -0.509898 -0.472057 -0.461155 -0.434086 -0.422394 -0.419227 -0.413649 -0.404230 -0.393199 -0.389596 -0.388569 -0.374070 -0.369960 -0.367062 -0.363135 -0.356229 -0.342908 -0.336203 -0.328461 -0.324921 -0.313667 -0.308314 -0.303207 -0.299869 -0.296144 -0.287355 -0.285058 -0.278358 -0.241020 -0.235768 -0.224566 -0.222715 -0.195404 -0.058722 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13238 0.85935 0.95493 0.89041 1.08295 1.12880 1.22956 0.31593 0.34834 0.47595 1.13254 0.85915 0.97694 0.85174 1.20474 1.13724 1.03342 0.41063 0.31737 0.31277 1.17431 0.81420 0.72471 0.63978 0.84012 0.90317 0.90951 0.06504 0.16622 0.17046 1.17425 0.81413 0.71942 0.70736 0.86602 0.91211 0.90135 0.09140 0.20128 0.18831 1.17430 0.81409 0.72706 0.57667 0.88151 0.83370 0.91691 0.03383 0.02988 0.13024 1.17442 0.81395 0.75612 0.40614 0.90102 0.81116 0.86074 -0.14600 0.03592 -0.11692 1.17425 0.81430 0.72492 0.70991 0.91918 0.87707 0.90618 0.21553 0.17557 0.19508 1.17438 0.81400 0.74927 0.56763 0.92373 0.82155 0.86947 0.11350 0.21946 0.16002 1.17439 0.81400 0.74951 0.56324 0.91725 0.81799 0.87734 0.09651 0.22147 0.21111 1.17436 0.81388 0.75351 0.45688 0.90286 0.82725 0.87041 -0.11542 0.08504 -0.11263 1.17473 0.81388 0.81197 0.25915 0.76962 0.88425 0.75241 0.09496 0.13026 0.14622 1.17438 0.81398 0.74931 0.56956 0.91999 0.81370 0.87934 0.07329 0.21652 0.19165 1.17438 0.81398 0.74957 0.56469 0.92448 0.81525 0.87302 0.11797 0.22293 0.14207 1.17438 0.81386 0.75533 0.44836 0.90292 0.90236 0.79043 -0.10750 -0.20137 0.17964 1.17438 0.81401 0.75113 0.55921 0.91828 0.91212 0.78142 0.08204 0.17618 0.23066 1.17438 0.81401 0.75110 0.55831 0.91732 0.90966 0.78498 0.08125 0.16454 0.24392 1.17442 0.81413 0.75469 0.52651 0.91430 0.90973 0.77964 0.02552 0.10152 0.23553 1.17442 0.81413 0.75463 0.52637 0.91459 0.91160 0.77755 0.03461 0.11672 0.21160 1.17442 0.81417 0.75526 0.53057 0.93118 0.89042 0.78049 0.15131 0.00231 0.21354 0.51103 0.25300 0.51317 0.27263 0.51179 0.25421 0.51391 0.28572 0.51095 0.25067 0.50923 0.26478 0.50960 0.25043 0.50993 0.26523 0.51513 0.24032 0.51667 0.25324 0.51678 0.24733 0.51686 0.24760 0.51682 0.24485 0.51696 0.24554 0.47320 0.15184 0.51629 0.25921 0.51632 0.25958 0.51599 0.25548 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 O O C C C 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 -0.418606 -0.236545 -0.407517 -0.575618 -0.118201 0.503441 -0.711994 -0.413021 -0.442829 0.343866 0.162550 -0.401721 -0.398334 0.341592 -0.399435 -0.399475 -0.235983 -0.236211 -0.243670 0.235970 0.214197 0.233996 0.200372 0.238379 0.225990 0.239977 0.224839 0.244546 0.230089 0.235884 0.235540 0.238333 0.237505 0.374956 0.224508 0.224098 0.228528 0.00000 -5.12679004e-01 -4.42665038e-01 -2.87394394e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3031 -1.1251 -0.7305 1.8702 -93.7857 -106.7631 -114.3359 0.1332 3.9880 4.1518 11.1758 -1.8015 -9.3743 0.1332 3.9880 4.1518 -3.0300 5.0499 11.2216 4.7434 18.5022 25.5445 2.3113 -4.2133 2.5470 26.2398 -10029.4349 -751.9761 -521.7419 -328.8862 -84.5112 1.8108 -74.9633 -121.7652 -72.7137 -1773.5157 -2107.7299 -217.6221 6.4677 -6.6569 44.6666 0 -808.0123872 8.16E-9 2.315E-5 8.3089613,-1.3393958,-6.9695656,0.0990327,2.9650175,3.0867663 C01 [X(C17H18O2)] -0.512679 -0.442665 -0.2873944 @ 0.000083880 -0.000025803 0.000014351 0.000026313 0.000038286 0.000029247 0.000007238 0.000017193 0.000010266 -0.000033483 0.000015744 -0.000026140 -0.000038442 -0.000044449 -0.000005579 -0.000012279 0.000003427 0.000009248 0.000026344 0.000057282 -0.000028624 -0.000000122 -0.000001192 0.000018975 0.000007430 0.000001023 0.000003602 -0.000107099 0.000003547 -0.000029214 -0.000082278 0.000000872 -0.000033032 0.000017094 -0.000010768 0.000008106 0.000027274 0.000019435 0.000002656 0.000099431 -0.000010030 0.000026088 -0.000016102 0.000000023 -0.000019407 -0.000026510 -0.000000974 0.000012054 0.000011518 -0.000001193 0.000005760 0.000016991 0.000007817 0.000009790 0.000006399 -0.000005592 0.000001231 -0.000003360 -0.000010755 0.000007216 -0.000000979 -0.000009478 -0.000008368 0.000022376 0.000004494 -0.000006713 0.000001677 -0.000013823 0.000004934 0.000004553 -0.000007316 -0.000005208 -0.000001233 -0.000006186 0.000008516 -0.000008256 -0.000007857 0.000005612 -0.000005697 -0.000013816 -0.000006692 -0.000009464 0.000003476 -0.000003727 -0.000008103 -0.000001901 -0.000010037 -0.000002643 0.000004522 -0.000000309 -0.000002344 -0.000005606 0.000002884 0.000003162 0.000001851 0.000006217 0.000003189 -0.000000154 -0.000007426 -0.000003150 -0.000003926 -0.000002456 -0.000003676 0.000009106 0.000000943 -0.000003545 -0.000007403 0.000001877 0.000003894 0.000000125 0.000003357 236.1806999999999 AuxInfo=1/0/N:7,19,17,18,15,16,3,4,8,9,12,13,5,6,14,10,11,1,2/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.1/rA:37OO1CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s6;;s1s2s5;s8s10;s9s10;s10;s14;s14;s15;s16;s17s18;s3;s3;s4;s4;s5;s7;s7;s7;s8;s9;s12;s13;s15;s16;s1;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000014695 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.1806999999999 0 1 AuxInfo=1/0/N:7,19,17,18,15,16,3,4,8,9,12,13,5,6,14,10,11,1,2/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.1/rA:37OO1CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s6;;s1s2s5;s8s10;s9s10;s10;s14;s14;s15;s16;s17s18;s3;s3;s4;s4;s5;s7;s7;s7;s8;s9;s12;s13;s15;s16;s1;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9892.inp" -scrdir="/scratch/" chk=000014695-Freq.chk nprocshared=4 mem=3GB #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 000014695 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 16 16 12 12 12 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 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 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 0 0 0 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 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| 0.000191 0.000047 0.079786 0.028443 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.645858e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1251.7363611179 226 528 226 68 68 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 37 37 37 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 0 236.1806999999999 AuxInfo=1/0/N:7,19,17,18,15,16,3,4,8,9,12,13,5,6,14,10,11,1,2/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.1/rA:37OO1CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s6;;s1s2s5;s8s10;s9s10;s10;s14;s14;s15;s16;s17s18;s3;s3;s4;s4;s5;s7;s7;s7;s8;s9;s12;s13;s15;s16;s1;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318758 0.000000 3.744333 2.915594 0.000000 4.218540 3.326898 1.554070 0.000000 2.418600 2.490573 1.545368 2.593423 0.000000 5.681743 4.434817 2.551183 1.520856 3.939199 0.000000 3.081682 3.377573 2.568224 3.965813 1.557058 5.116135 0.000000 6.251236 4.534113 3.294031 2.554371 4.689954 1.419532 5.763873 0.000000 6.755367 5.762775 3.500755 2.565537 4.863077 1.417717 5.935395 2.429535 0.000000 8.500573 6.958658 5.168001 4.399728 6.678432 2.879212 7.627721 2.466657 2.466177 0.000000 1.405525 1.251475 2.532190 3.136757 1.524310 4.501692 2.501885 4.961913 5.666962 7.245232 0.000000 7.657243 5.883840 4.553120 3.855058 6.018572 2.463301 6.991446 1.408865 2.809670 1.422793 6.354819 0.000000 8.076468 6.878315 4.706826 3.864431 6.156440 2.464183 7.135378 2.811159 1.410715 1.421556 6.921903 2.432945 0.000000 9.974328 8.356796 6.610816 5.891095 8.136258 4.370597 9.017052 3.835146 3.835581 1.491390 8.701141 2.538892 2.538239 0.000000 10.665112 8.876665 7.517510 6.735547 9.014039 5.245960 9.946109 4.424131 4.953475 2.536895 9.385441 3.041360 3.769836 1.422899 0.000000 10.873354 9.389381 7.337092 6.735352 8.866172 5.248672 9.625699 4.955441 4.427856 2.536683 9.611958 3.771431 3.042478 1.422835 2.439015 0.000000 12.069421 10.257482 8.874562 8.127550 10.385213 6.627093 11.267999 5.822115 6.234860 3.835079 10.780364 4.426915 4.956475 2.467250 1.411205 2.818646 0.000000 12.254262 10.705193 8.722624 8.127431 10.257464 6.629283 10.986718 6.236152 5.825339 3.835033 10.978737 4.957882 4.427621 2.467376 2.818956 1.411181 2.441223 0.000000 12.810723 11.104898 9.418806 8.749841 10.955918 7.229363 11.750231 6.608774 6.609759 4.350159 11.517313 5.230518 5.230117 2.858769 2.450783 2.450610 1.414356 1.414391 0.000000 4.096843 2.683274 1.106261 2.182891 2.173710 2.768638 2.852322 3.011934 3.891597 5.050349 2.728194 4.218490 4.887947 6.424991 7.212496 7.230536 8.550262 8.566306 9.162574 0.000000 4.563610 3.972112 1.107137 2.185394 2.168792 2.794659 2.713937 3.680588 3.334082 5.093651 3.473611 4.734835 4.472112 6.471354 7.529880 6.996711 8.828401 8.378436 9.211601 1.780399 0.000000 3.793680 2.701503 2.174720 1.106807 2.806403 2.161133 4.286838 2.744977 3.376883 4.890551 2.765584 4.116715 4.564860 6.355932 7.007524 7.357111 8.418186 8.711595 9.188333 2.526345 3.088743 0.000000 4.327940 4.005199 2.183317 1.107738 2.829109 2.166717 4.218474 3.441976 2.681210 4.901516 3.531502 4.615658 4.081194 6.368240 7.300588 7.091967 8.666613 8.491202 9.201913 3.093111 2.524455 1.784357 0.000000 2.493736 3.257054 2.189118 2.787158 1.107454 4.221247 2.171755 5.209043 4.938317 7.028459 2.131110 6.525716 6.313326 8.502153 9.444399 9.171166 10.817608 10.579863 11.339888 3.092781 2.575323 3.061269 2.571045 0.000000 3.574289 3.286086 2.822227 4.313444 2.205205 5.281907 1.104975 5.672862 6.208301 7.589655 2.784635 6.834523 7.287210 8.918425 9.768468 9.562835 11.060583 10.880263 11.576638 2.661732 3.027105 4.565790 4.805584 3.098319 0.000000 2.795233 3.732278 3.530988 4.789909 2.210517 6.061811 1.103393 6.732561 6.891678 8.665987 2.738648 8.005678 8.141845 10.075323 10.987583 10.700180 12.323980 12.068919 12.828673 3.849251 3.744866 4.975238 4.922433 2.514325 1.794004 0.000000 4.026006 4.350196 2.809486 4.211559 2.189937 5.211251 1.104322 5.988942 5.791820 7.562045 3.463123 7.110471 6.946629 8.904542 9.948294 9.358217 11.227150 10.708081 11.580058 3.233958 2.499222 4.775177 4.329615 2.508077 1.788628 1.791330 0.000000 5.766066 3.801748 3.281541 2.752106 4.487651 2.177360 5.537874 1.097216 3.426158 3.455068 4.459024 2.171850 3.908349 4.709530 5.088689 5.896398 6.461213 7.115884 7.365433 2.756995 3.918628 2.583894 3.783843 5.151300 5.324486 6.442998 5.948337 0.000000 6.708862 6.089937 3.653648 2.773866 4.814132 2.177137 5.864362 3.427312 1.097305 3.453287 5.772529 3.906855 2.171434 4.708391 5.891724 5.092360 7.111898 6.464068 7.364759 4.304295 3.333408 3.684967 2.451138 4.658414 6.313812 6.747622 5.603091 4.337714 0.000000 8.231589 6.265284 5.304969 4.721309 6.722234 3.448568 7.627170 2.168017 3.905426 2.181563 6.904958 1.096059 3.430422 2.752983 2.771983 4.059592 4.063613 5.032428 5.041929 4.786757 5.560361 4.829512 5.570687 7.332838 7.337284 8.631401 7.820250 2.488644 5.002690 0.000000 8.919908 7.871436 5.554895 4.734399 6.954289 3.448955 7.884458 3.906803 2.169876 2.181158 7.823018 3.430966 1.096164 2.753522 4.058255 2.776251 5.031475 4.066853 5.042907 5.832490 5.182665 5.493439 4.762543 7.001306 8.104042 8.876315 7.581300 5.003991 2.487423 4.344249 0.000000 10.205014 8.332869 7.309766 6.461449 8.746374 5.052608 9.752836 4.059405 5.023105 2.750084 8.946074 2.771235 4.054364 2.181857 1.095970 3.435263 2.171075 3.914543 3.439015 6.948728 7.482796 6.565442 7.097415 9.212721 9.550243 10.757273 9.875752 4.552823 6.024429 2.287738 4.552622 0.000000 10.582303 9.267046 6.962236 6.460296 8.461159 5.057197 9.142360 5.026731 4.065468 2.749271 9.354109 4.056184 2.773553 2.181506 3.435088 1.095992 3.914242 2.171196 3.438994 6.961099 6.479908 7.215264 6.717180 8.702243 9.145731 10.209987 8.767773 6.031502 4.560788 4.554912 2.295701 4.346192 0.000000 0.996080 2.388138 4.473906 4.826492 3.285107 6.227986 3.916195 6.639979 7.390111 8.983134 1.971129 8.036658 8.669381 10.436417 11.017292 11.420803 12.419605 12.779511 13.245890 4.671479 5.383996 4.210119 5.021795 3.452249 4.229508 3.591268 4.924021 6.028264 7.427643 8.516904 9.559278 10.470737 11.207652 0.000000 12.668668 10.771845 9.626222 8.848620 11.109433 7.382265 12.021903 6.461937 7.112348 4.709204 11.386817 5.092462 5.895611 3.455201 2.173638 3.914553 1.095948 3.436656 2.179810 9.243078 9.666485 9.030771 9.430766 11.575680 11.772009 13.062164 12.051395 6.977449 8.023249 4.558743 6.033600 2.493016 5.010182 12.947952 0.000000 12.979194 11.518378 9.373011 8.848359 10.893609 7.385778 11.544737 7.114794 6.466660 4.709142 11.717046 5.897434 5.093898 3.455372 3.914886 2.173769 3.436688 1.095974 2.179887 9.265079 8.921940 9.513494 9.143902 11.176699 11.463067 12.626993 11.174346 8.029006 6.982821 6.035378 4.563450 5.010509 2.493413 13.555561 4.346053 0.000000 13.900217 12.171635 10.502257 9.845482 12.041466 8.325008 12.812286 7.688328 7.689442 5.445806 12.601710 6.301237 6.300909 3.954416 3.444531 3.444429 2.183231 2.183300 1.095646 10.229359 10.278959 10.277736 10.291628 12.430033 12.618682 13.895211 12.626790 8.418607 8.418078 6.049089 6.050181 4.343655 4.343781 14.327801 2.515839 2.515982 0.000000 C17H18O2 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 0 236.1806999999999 AuxInfo=1/0/N:7,19,17,18,15,16,3,4,8,9,12,13,5,6,14,10,11,1,2/E:(3,4)(5,6)(9,10)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.1/rA:37OO1CCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s6;;s1s2s5;s8s10;s9s10;s10;s14;s14;s15;s16;s17s18;s3;s3;s4;s4;s5;s7;s7;s7;s8;s9;s12;s13;s15;s16;s1;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3256795 0.1130541 0.1090026 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= 11325 NPrTT= 57744 LenC2= 9325 LenP2D= 29860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 7.28D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 213 213 213 213 213 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -807.652977219861 -807.685573196558 -0.032595976696 -807.880438150383 -0.194864953825 -807.093156256823 0.787281893560 -807.937396005438 -0.844239748615 -808.010140614044 -0.072744608607 -808.012127440364 -0.001986826319 -808.012313991241 -0.000186550877 -808.012329624036 -0.000015632796 -808.012358031516 -0.000028407479 -808.012357103042 0.000000928474 -808.012358419173 -0.000001316131 -808.012358390095 0.000000029077 -808.012358436890 -0.000000046794 -808.012358439436 -0.000000002547 -808.012358439549 -0.000000000113 -808.012358439566 -0.000000000016 -808.012358439556 0.000000000010 -808.012358440 18 8.038360160631e+02 -4.384286830821e+03 1.520702095201e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023094. IVT= 174940 IEndB= 174940 NGot= 402653184 MDV= 73478519 LenX= 73478519 LenY= 73427002 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= 25651 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859130. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 5.63D+02 1.54D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 1.13D+02 2.40D+00. 111 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 4.04D-01 7.48D-02. 111 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 1.34D-04 9.72D-04. 72 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 4.33D-08 2.95D-05. 6 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 4.75D-12 1.76D-07. 1 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 1.39D-15 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 523 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.888 3.880 173.945 20.391 7.755 110.147 483.564 10.241 370.030 52.539 38.252 185.494 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2363.500S 2017-04-20T02:38:11.000+02:00 -18.81385 -18.77126 -10.03929 -9.92849 -9.91490 -9.91256 -9.91100 -9.90490 -9.90476 -9.90407 -9.90275 -9.90258 -9.90216 -9.90157 -9.90150 -9.90076 -9.90009 -9.89952 -9.89851 -1.01947 -0.93919 -0.78616 -0.76841 -0.74802 -0.71240 -0.67671 -0.67541 -0.66802 -0.63814 -0.60907 -0.58104 -0.55646 -0.54313 -0.52981 -0.51637 -0.50990 -0.47206 -0.46115 -0.43409 -0.42239 -0.41923 -0.41365 -0.40423 -0.39320 -0.38960 -0.38857 -0.37407 -0.36996 -0.36706 -0.36313 -0.35623 -0.34291 -0.33620 -0.32846 -0.32492 -0.31367 -0.30831 -0.30321 -0.29987 -0.29614 -0.28735 -0.28506 -0.27836 -0.24102 -0.23576 -0.22457 -0.22272 -0.19540 -0.05872 -0.05563 -0.03854 -0.03203 -0.00517 0.03412 0.08186 0.08596 0.08723 0.09516 0.10071 0.11207 0.11701 0.12388 0.13103 0.13411 0.13493 0.14384 0.14761 0.15025 0.15323 0.15474 0.16424 0.16726 0.17869 0.18203 0.18538 0.18697 0.19695 0.20540 0.21297 0.21808 0.21940 0.22352 0.23353 0.23880 0.25044 0.25671 0.26614 0.27183 0.27757 0.28386 0.29939 0.30509 0.31059 0.31384 0.32155 0.33273 0.33491 0.33870 0.34050 0.35368 0.35727 0.36477 0.36640 0.37119 0.37687 0.38057 0.38371 0.38753 0.39536 0.39618 0.40066 0.40381 0.41092 0.42234 0.42716 0.43313 0.43919 0.44588 0.45818 0.45960 0.46820 0.47681 0.48169 0.48548 0.49695 0.50391 0.51382 0.52926 0.53693 0.55836 0.58105 0.58969 0.60288 0.61399 0.61812 0.62311 0.63339 0.64378 0.64603 0.66140 0.66771 0.69984 0.71649 0.73063 0.75126 0.77395 0.79371 0.80270 0.80802 0.82677 0.83489 0.84724 0.89641 0.90858 0.92713 0.93326 0.94382 0.96168 0.97839 0.98405 0.99979 1.00226 1.01441 1.03612 1.04449 1.06378 1.08117 1.09125 1.09730 1.12496 1.13160 1.16705 1.18299 1.20173 1.20973 1.22700 1.24976 1.25231 1.26546 1.31760 1.32664 1.38709 1.44180 1.48547 1.49152 1.60057 1.71402 22.29286 22.38854 22.44422 22.53521 22.55711 22.56121 22.58318 22.60470 22.62524 22.64056 22.66924 22.68183 22.69005 22.71656 22.73253 22.77596 22.80105 41.45412 41.53562 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 O O C C C 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 -0.418596 -0.236539 -0.407676 -0.575631 -0.118056 0.503613 -0.711930 -0.413187 -0.442828 0.343951 0.162518 -0.401786 -0.398382 0.341582 -0.399421 -0.399498 -0.236010 -0.236176 -0.243626 0.235980 0.214227 0.234012 0.200371 0.238337 0.225969 0.239946 0.224818 0.244590 0.230066 0.235882 0.235570 0.238330 0.237521 0.374950 0.224522 0.224087 0.228501 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 17 18 19 O O C C C C C C C C C C C C C C C C C -0.043647 -0.236539 0.042531 -0.141248 0.120281 0.503613 -0.021197 -0.168597 -0.212763 0.343951 0.162518 -0.165904 -0.162811 0.341582 -0.161091 -0.161977 -0.011488 -0.012089 -0.015125 0.00000 -5.11851822e-01 -5.26178649e-01 -4.95429485e-02 3.04888126e+02 3.88031291e+00 1.73944579e+02 2.03910257e+01 7.75528308e+00 1.10146938e+02 -11.7943 -0.0006 -0.0006 0.0002 1.7493 3.9980 16.5738 22.2806 29.0712 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 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 16.4219 22.2276 29.0081 36.8851 69.1736 85.7881 95.7663 120.3161 152.9620 199.2487 214.8610 243.1111 267.6021 288.6039 312.6884 351.7099 384.9752 404.7169 410.2010 424.1480 475.3256 510.6152 557.8196 567.5195 599.7576 604.5246 614.7847 639.4482 701.4523 708.1766 710.6550 736.0426 744.0407 770.2630 794.6051 814.8258 846.6553 849.6803 850.8789 917.0926 921.4920 957.2347 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