Gaussian 09 GINC-KIMIK2159 CBGUSER 000155521 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 188.1411999999999 0 1 AuxInfo=1/0/N:8,9,15,14,6,7,13,12,4,5,11,10,3,2,1/CRV:11.3,12.3,13.2,15.1/rA:33O1NN2CCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s6;s7s8;s1s2s4;s2s3;s2;s11;s12;s13s14;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10033.inp" -scrdir="/scratch/" chk=000155521.chk nprocshared=12 mem=21GB #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 000155521 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 16 14 14 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 14.0030740 14.0030740 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 2 2 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 (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 1 2 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 11 12 12 12 13 13 13 14 14 14 15 15 10 10 11 12 5 11 5 6 10 16 7 17 8 18 19 9 20 21 9 22 23 24 25 13 14 26 27 15 28 29 15 30 31 32 33 1.2308 1.4018 1.3908 1.4652 1.4661 1.2901 1.5265 1.5332 1.5147 1.0985 1.5329 1.0982 1.5256 1.0973 1.097 1.5288 1.0975 1.0967 1.5251 1.0958 1.097 1.096 1.0968 1.5172 1.5179 1.0974 1.0961 1.5152 1.0962 1.0973 1.5162 1.0953 1.0968 1.0967 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 A66 A67 A68 A69 A70 10 10 11 5 5 5 5 6 6 10 3 3 3 4 4 7 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 9 9 22 7 7 7 8 8 24 1 1 2 2 2 3 2 2 2 14 14 26 11 11 11 15 15 28 12 12 12 15 15 30 13 13 13 14 14 32 2 2 2 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 12 12 11 6 10 16 10 16 16 4 7 17 7 17 17 8 18 19 18 19 19 9 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 2 4 4 3 13 13 14 26 27 26 27 27 15 28 29 28 29 29 15 30 31 30 31 31 14 32 33 32 33 33 121.1879 117.0426 121.2935 117.2551 112.9867 109.3067 108.1102 110.4381 108.4898 107.3215 111.441 108.335 107.6055 111.3877 109.7674 108.1712 111.442 110.8399 109.6962 109.2917 109.4647 105.9511 112.6655 108.9008 110.2376 108.7725 109.2401 106.8443 111.6143 109.6668 109.4075 109.6954 109.4312 106.9093 111.6735 109.4909 109.7292 109.5607 109.4891 106.7732 125.3784 120.8007 113.7857 124.7707 117.9832 117.125 114.2825 106.399 109.5201 109.9189 109.5855 106.8396 114.0239 109.087 106.9223 109.7028 109.9214 106.9148 109.2471 109.9553 109.9937 110.3364 109.9402 107.3502 109.1387 110.1286 109.9497 110.03 110.1868 107.3927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 11 11 12 12 10 10 12 12 10 10 10 11 11 11 11 11 11 5 5 6 6 6 10 10 10 16 16 16 5 5 5 10 10 10 16 16 16 5 5 6 6 16 16 3 3 3 4 4 4 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 2 2 2 3 3 3 2 2 2 26 26 26 27 27 27 11 11 11 28 28 28 29 29 29 12 12 12 30 30 30 31 31 31 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 11 11 11 11 12 12 12 12 12 12 5 5 5 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 1 4 1 4 3 13 3 13 14 26 27 14 26 27 4 7 17 2 13 3 7 17 3 7 17 3 7 17 8 18 19 8 18 19 8 18 19 1 2 1 2 1 2 9 20 21 9 20 21 9 20 21 9 22 23 9 22 23 9 22 23 8 24 25 8 24 25 8 24 25 7 24 25 7 24 25 7 24 25 15 28 29 15 28 29 15 30 31 15 30 31 15 30 31 14 32 33 14 32 33 14 32 33 13 32 33 13 32 33 13 32 33 170.3223 -11.8326 -1.8601 175.985 -8.2605 167.6139 163.5889 -20.5366 -156.8662 81.6419 -33.4914 30.9602 -90.5317 154.335 37.2412 160.1218 -83.1448 -5.601 178.4923 69.4086 -51.7069 -171.4851 -53.9946 -175.11 65.1117 -170.5134 68.3712 -51.407 53.3943 -68.5633 174.7832 176.1699 54.2123 -62.4412 -66.4659 171.5765 54.9229 -140.6718 41.3736 94.4288 -83.5258 -23.6536 158.3918 -71.1453 168.084 51.1689 51.7676 -69.0031 174.0818 172.4867 51.716 -65.1991 -54.4313 -176.2056 66.8326 68.4173 -53.357 -170.3188 -175.9548 62.2709 -54.6908 -53.674 -175.1968 67.9215 67.17 -54.3527 -171.2344 -176.548 61.9292 -54.9525 54.7925 176.2749 -66.9417 176.5503 -61.9674 54.8161 -66.4577 55.0247 171.8081 31.042 154.0545 -90.6626 -152.7652 -29.7527 85.5302 -50.7034 -171.928 70.0562 68.8291 -52.3955 -170.4113 -174.0429 64.7326 -53.2833 -51.4154 69.4706 -172.3832 -174.092 -53.2061 64.9402 68.6178 -170.4963 -52.35 60.8691 -60.077 -178.3079 -178.138 60.9159 -57.3149 -59.9232 179.1307 60.8999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7573 LenP2D= 25700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.41D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00346 0.00524 0.00559 0.00731 0.00822 0.00840 0.01096 0.01666 0.01805 0.01999 0.02272 0.02857 0.03007 0.03418 0.03876 0.04189 0.04301 0.04384 0.04439 0.04595 0.04812 0.04860 0.04963 0.05052 0.05310 0.05361 0.05455 0.05719 0.05846 0.06133 0.06164 0.06556 0.07352 0.07850 0.07904 0.07927 0.08030 0.08093 0.08113 0.08245 0.08325 0.09252 0.09443 0.09706 0.09755 0.11676 0.12043 0.12263 0.12500 0.14306 0.17198 0.17697 0.18022 0.19856 0.21606 0.23245 0.24727 0.25583 0.26164 0.27019 0.28193 0.28799 0.29258 0.29526 0.29678 0.29743 0.30038 0.30594 0.31396 0.33851 0.33860 0.33947 0.33957 0.33985 0.33995 0.34024 0.34031 0.34039 0.34049 0.34072 0.34106 0.34127 0.34141 0.34169 0.34213 0.34236 0.34449 0.34896 0.35906 0.40336 0.44074 0.67184 0.85810 RFO step: Lambda=-1.39017947D-07. 1 2 0.00107971 0.00000080 0.00000120 0.00000105 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 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 A65 A66 A67 A68 A69 A70 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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.39098 2.67307 2.72136 2.82366 2.82329 2.46912 2.93398 2.94630 2.88396 2.08951 2.91811 2.10363 2.92265 2.09371 2.08976 2.91987 2.09577 2.08905 2.92408 2.09195 2.09761 2.09139 2.09399 2.87601 2.90220 2.09571 2.08315 2.91803 2.08244 2.09785 2.91438 2.08987 2.09329 2.09438 2.08868 2.10348 2.04962 2.12690 2.05054 1.94793 1.91679 1.91611 1.93136 1.88664 1.86281 1.94028 1.91205 1.86858 1.94905 1.89638 1.89512 1.93295 1.91700 1.90178 1.90344 1.93398 1.87377 1.95233 1.89892 1.89081 1.91557 1.92652 1.87788 1.93672 1.91387 1.90840 1.92644 1.91239 1.86457 1.94111 1.91928 1.89639 1.92596 1.90900 1.87046 2.12004 2.15748 2.00490 2.16126 2.04078 2.07978 1.96191 1.89102 1.86380 1.91597 1.95919 1.86808 1.99219 1.87191 1.87456 1.96115 1.89339 1.86474 1.92465 1.89245 1.92002 1.93847 1.91486 1.87261 1.90790 1.92269 1.91413 1.91398 1.93684 1.86810 3.09648 -0.08565 0.03898 3.14003 -0.28371 2.80124 2.76999 -0.42824 -2.63599 1.52679 -0.48010 0.59090 -1.52951 2.74679 0.63678 2.79930 -1.43201 -0.02329 -3.10705 1.20902 -0.93231 -3.02219 -0.93955 -3.08088 1.11242 -2.98260 1.15926 -0.93063 0.95963 -1.14389 3.09125 3.09989 0.99637 -1.05168 -1.14922 3.03045 0.98240 -2.51558 0.66754 1.60932 -1.49075 -0.43946 2.74366 -1.22383 2.94022 0.90354 0.93354 -1.18559 3.06091 3.02416 0.90503 -1.13165 -0.98704 -3.11976 1.12444 1.12453 -1.00820 -3.04718 -3.09971 1.05075 -0.98824 -0.96268 -3.10146 1.13950 1.14682 -0.99196 -3.03419 -3.06941 1.07499 -0.96723 0.99057 3.12550 -1.10415 3.11597 -1.03229 1.02124 -1.11854 1.01638 3.06992 0.57752 2.76196 -1.52218 -2.61795 -0.43351 1.56553 -0.89657 -3.02243 1.21782 1.20953 -0.91633 -2.95927 -2.99825 1.15908 -0.88386 -0.89789 1.20637 -3.02501 -3.03425 -0.92999 1.12181 1.19126 -2.98767 -0.93587 1.06128 -1.04828 -3.10851 -3.12352 1.05010 -1.01013 -1.05618 3.11745 1.05721 0.00003 0.00015 0.00000 -0.00001 0.00006 0.00006 0.00005 -0.00004 0.00002 0.00001 0.00000 0.00002 0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00005 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00005 -0.00002 0.00003 0.00002 -0.00005 -0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 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-0.00080 -0.00064 -0.00073 -0.00085 -0.00073 -0.00078 -0.00096 -0.00084 -0.00090 -0.00069 -0.00057 -0.00063 0.00068 0.00072 0.00070 0.00052 0.00056 0.00054 0.00059 0.00063 0.00061 -0.00005 -0.00015 -0.00011 -0.00012 -0.00022 -0.00018 -0.00005 -0.00015 -0.00012 -0.00003 0.00041 -0.00006 -0.00017 0.00028 0.00015 0.00019 -0.00034 0.00026 0.00004 -0.00007 0.00007 0.00016 0.00001 0.00006 0.00010 0.00000 0.00005 0.00008 0.00009 -0.00002 0.00003 0.00000 0.00012 0.00018 0.00005 0.00003 0.00009 0.00005 0.00003 0.00009 0.00003 0.00001 0.00004 0.00002 0.00007 0.00024 -0.00032 -0.00030 0.00003 -0.00025 -0.00004 0.00023 0.00032 -0.00030 0.00006 -0.00012 -0.00003 -0.00009 -0.00001 0.00020 0.00004 0.00000 0.00024 -0.00012 -0.00017 0.00000 -0.00008 -0.00007 -0.00002 0.00015 -0.00004 0.00007 0.00004 -0.00014 0.00008 -0.00013 0.00010 0.00005 0.00011 -0.00002 -0.00009 -0.00011 -0.00004 0.00015 -0.00010 0.00033 -0.00022 0.00009 0.00012 -0.00024 -0.00027 0.00024 -0.00011 -0.00019 0.00024 0.00010 0.00024 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0.00118 0.00114 -0.00016 -0.00022 -0.00020 -0.00033 -0.00039 -0.00037 -0.00008 -0.00014 -0.00012 2.39094 2.67348 2.72130 2.82349 2.82358 2.46926 2.93417 2.94595 2.88422 2.08955 2.91804 2.10370 2.92281 2.09372 2.08982 2.91997 2.09577 2.08911 2.92416 2.09204 2.09759 2.09142 2.09398 2.87613 2.90237 2.09576 2.08317 2.91812 2.08250 2.09787 2.91448 2.08990 2.09330 2.09442 2.08871 2.10356 2.04986 2.12658 2.05024 1.94796 1.91654 1.91607 1.93159 1.88696 1.86251 1.94034 1.91193 1.86855 1.94896 1.89638 1.89532 1.93299 1.91699 1.90203 1.90332 1.93381 1.87377 1.95224 1.89885 1.89079 1.91572 1.92648 1.87795 1.93676 1.91373 1.90847 1.92631 1.91249 1.86462 1.94123 1.91927 1.89630 1.92585 1.90896 1.87062 2.11994 2.15781 2.00468 2.16135 2.04091 2.07955 1.96165 1.89126 1.86369 1.91578 1.95943 1.86818 1.99243 1.87169 1.87446 1.96130 1.89334 1.86469 1.92447 1.89241 1.91997 1.93846 1.91500 1.87275 1.90800 1.92271 1.91403 1.91391 1.93686 1.86811 3.09596 -0.08572 0.03857 3.14008 -0.28406 2.80041 2.76956 -0.42916 -2.63411 1.52891 -0.47816 0.59287 -1.52730 2.74882 0.63705 2.79941 -1.43174 -0.02303 -3.10631 1.20851 -0.93264 -3.02271 -0.94020 -3.08135 1.11177 -2.98272 1.15932 -0.93075 0.95969 -1.14371 3.09129 3.09981 0.99641 -1.05178 -1.14934 3.03045 0.98226 -2.51470 0.66795 1.61017 -1.49036 -0.43894 2.74372 -1.22359 2.94037 0.90366 0.93371 -1.18551 3.06096 3.02440 0.90517 -1.13154 -0.98676 -3.11926 1.12492 1.12476 -1.00774 -3.04675 -3.09966 1.05103 -0.98798 -0.96262 -3.10133 1.13951 1.14684 -0.99187 -3.03421 -3.06924 1.07524 -0.96711 0.99024 3.12514 -1.10441 3.11539 -1.03289 1.02075 -1.11907 1.01584 3.06947 0.57685 2.76147 -1.52287 -2.61907 -0.43445 1.56439 -0.89799 -3.02370 1.21643 1.20811 -0.91760 -2.96066 -2.99951 1.15796 -0.88509 -0.89670 1.20756 -3.02386 -3.03307 -0.92881 1.12296 1.19243 -2.98649 -0.93472 1.06112 -1.04850 -3.10871 -3.12386 1.04971 -1.01051 -1.05626 3.11731 1.05709 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000017 0.006208 0.001080 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.868489e-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 1 2 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 11 12 12 12 13 13 13 14 14 14 15 15 10 10 11 12 5 11 5 6 10 16 7 17 8 18 19 9 20 21 9 22 23 24 25 13 14 26 27 15 28 29 15 30 31 32 33 1.2653 1.4145 1.4401 1.4942 1.494 1.3066 1.5526 1.5591 1.5261 1.1057 1.5442 1.1132 1.5466 1.1079 1.1059 1.5451 1.109 1.1055 1.5474 1.107 1.11 1.1067 1.1081 1.5219 1.5358 1.109 1.1024 1.5442 1.102 1.1101 1.5422 1.1059 1.1077 1.1083 1.1053 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 A65 A66 A67 A68 A69 A70 10 10 11 5 5 5 5 6 6 10 3 3 3 4 4 7 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 9 9 22 7 7 7 8 8 24 1 1 2 2 2 3 2 2 2 14 14 26 11 11 11 15 15 28 12 12 12 15 15 30 13 13 13 14 14 32 2 2 2 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 12 12 11 6 10 16 10 16 16 4 7 17 7 17 17 8 18 19 18 19 19 9 20 21 20 21 21 9 22 23 22 23 23 8 24 25 24 25 25 2 4 4 3 13 13 14 26 27 26 27 27 15 28 29 28 29 29 15 30 31 30 31 31 14 32 33 32 33 33 120.5208 117.4346 121.8622 117.4872 111.608 109.8237 109.7853 110.659 108.0968 106.7311 111.1697 109.5522 107.0619 111.6723 108.6547 108.5826 110.7496 109.8358 108.9641 109.0591 110.8088 107.3593 111.8601 108.8002 108.3354 109.754 110.3815 107.5947 110.9659 109.6564 109.3431 110.3767 109.572 106.8321 111.2176 109.9669 108.6551 110.3493 109.3777 107.1697 121.4694 123.6145 114.8723 123.8309 116.9283 119.1629 112.4093 108.3472 106.788 109.777 112.2532 107.0333 114.144 107.2525 107.4044 112.3656 108.483 106.8416 110.2744 108.4295 110.009 111.0663 109.7134 107.2927 109.3144 110.1618 109.6716 109.6631 110.9728 107.0345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 11 11 12 12 10 10 12 12 10 10 10 11 11 11 11 11 11 5 5 6 6 6 10 10 10 16 16 16 5 5 5 10 10 10 16 16 16 5 5 6 6 16 16 3 3 3 4 4 4 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 2 2 2 3 3 3 2 2 2 26 26 26 27 27 27 11 11 11 28 28 28 29 29 29 12 12 12 30 30 30 31 31 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 10 10 10 10 11 11 11 11 12 12 12 12 12 12 5 5 5 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 1 4 1 4 3 13 3 13 14 26 27 14 26 27 4 7 17 2 13 3 7 17 3 7 17 3 7 17 8 18 19 8 18 19 8 18 19 1 2 1 2 1 2 9 20 21 9 20 21 9 20 21 9 22 23 9 22 23 9 22 23 8 24 25 8 24 25 8 24 25 7 24 25 7 24 25 7 24 25 15 28 29 15 28 29 15 30 31 15 30 31 15 30 31 14 32 33 14 32 33 14 32 33 13 32 33 13 32 33 13 32 177.4154 -4.9076 2.2335 179.9105 -16.2556 160.4991 158.709 -24.5364 -151.031 87.4788 -27.5077 33.856 -87.6342 157.3793 36.4846 160.3878 -82.0482 -1.3342 -178.0206 69.2717 -53.4174 -173.1587 -53.8325 -176.5215 63.7371 -170.8905 66.4205 -53.3209 54.983 -65.5399 177.1156 177.6104 57.0875 -60.257 -65.8452 173.6319 56.2874 -144.132 38.2472 92.2072 -85.4136 -25.1791 157.2001 -70.1203 168.4623 51.7689 53.4879 -67.9295 175.3771 173.2718 51.8544 -64.839 -56.553 -178.7493 64.4254 64.4308 -57.7655 -174.5908 -177.6004 60.2033 -56.622 -55.1575 -177.7007 65.2885 65.7079 -56.8354 -173.8461 -175.8641 61.5927 -55.4181 56.7555 179.0778 -63.2632 178.5316 -59.1461 58.513 -64.0879 58.2344 175.8935 33.0897 158.2485 -87.2145 -149.9973 -24.8385 89.6985 -51.3695 -173.1724 69.7759 69.301 -52.5019 -169.5535 -171.7869 66.4102 -50.6415 -51.4452 69.1198 -173.3204 -173.8496 -53.2846 64.2752 68.2541 -171.1809 -53.6211 60.8071 -60.062 -178.1047 -178.9646 60.1663 -57.8764 -60.5144 178.6165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.1411999999999 AuxInfo=1/0/N:8,9,15,14,6,7,13,12,4,5,11,10,3,2,1/CRV:11.3,12.3,13.2,15.1/rA:33O1NN2CCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s6;s7s8;s1s2s4;s2s3;s2;s11;s12;s13s14;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340422 0.000000 4.075319 2.376005 0.000000 2.391335 2.443790 2.473027 0.000000 3.545428 2.761978 1.466105 1.526505 0.000000 3.255840 3.183474 3.095386 1.533194 2.551246 0.000000 4.840873 4.209602 2.431704 2.527188 1.532902 2.955989 0.000000 4.623117 4.500598 3.661143 2.527471 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3.427601 2.858527 2.172171 3.424937 1.109036 2.842820 2.185342 4.255199 4.529803 6.336313 5.856826 7.306653 7.067603 2.712833 2.436848 4.097246 4.249053 0.000000 5.790103 4.802147 2.641253 3.504149 2.163481 3.980433 1.105478 3.512424 2.190724 4.675678 3.939576 6.214075 4.958446 6.881615 6.285443 3.864427 2.514092 4.200458 5.027890 1.786965 0.000000 5.457284 5.314052 4.486929 3.515575 4.003715 2.183867 3.514291 1.107013 2.193776 4.713084 5.074103 6.654903 6.011771 7.235748 7.321437 3.821923 5.027555 2.494141 2.535532 3.848841 4.357734 0.000000 4.843039 5.171406 4.420963 2.826399 3.387751 2.182046 2.827436 1.110008 2.185674 4.236644 5.138590 6.560812 6.397655 7.470376 7.615403 2.639700 4.163048 3.091572 2.509385 2.667497 3.846279 1.780235 0.000000 6.433669 5.858768 4.072377 3.995882 3.514991 3.512461 2.186345 2.193202 1.106715 5.442187 5.178846 7.345024 6.137333 7.950351 7.600974 4.239828 4.336065 3.823800 4.363326 2.502765 2.541130 2.533906 2.517253 0.000000 5.687268 4.610023 2.779900 3.383976 2.832231 2.813019 2.170395 2.181735 1.108090 4.546680 3.740228 6.034679 4.490462 6.415812 5.991670 4.071076 3.852565 2.627814 3.829715 3.089280 2.482012 2.515666 3.097931 1.782335 0.000000 3.137561 2.122684 4.101714 4.309233 4.498230 5.301583 6.036767 6.656023 6.767424 2.965307 3.045628 1.109002 3.483008 2.177400 2.845136 4.902126 4.286935 5.093697 5.578650 6.539009 6.406417 7.413822 7.118794 7.844470 6.630981 0.000000 2.333899 2.097467 4.517065 4.026184 4.765114 4.635156 6.244114 6.149411 6.640259 2.532300 3.407651 1.102353 3.922303 2.203644 3.499116 4.604716 4.870399 4.412488 4.597906 6.724785 6.854361 6.743370 6.610154 7.740238 6.528910 1.777999 0.000000 5.711476 3.394217 2.531295 4.797281 4.010481 5.128816 4.862114 5.840733 5.186353 4.597016 2.127305 3.940301 1.101982 3.496382 2.212189 5.827864 4.367202 4.396548 5.979882 5.876864 4.684594 6.347568 6.735617 6.063900 4.448060 4.269648 4.945416 0.000000 5.142084 2.986512 2.935081 4.485410 4.252895 4.402147 5.175902 5.330423 5.101144 4.137583 2.135267 3.452627 1.110134 2.807326 2.168805 5.585294 4.886107 3.451560 5.045725 6.185213 5.335058 5.632785 6.310361 6.063222 4.319781 4.200892 4.209215 1.776410 0.000000 4.808551 3.451703 5.283965 5.900958 6.134139 6.387847 7.575326 7.795850 7.949886 4.600344 3.989094 2.157666 3.492948 1.105911 2.197185 6.710034 6.232052 5.800018 6.583629 8.292413 7.892551 8.293575 8.485032 9.039528 7.518708 2.442812 2.566733 4.368839 3.802448 0.000000 4.367956 2.858302 4.514699 5.037887 5.412330 5.136799 6.710008 6.512162 6.776451 3.954555 3.252066 2.179415 2.757446 1.107721 2.181287 5.965435 5.819639 4.386191 5.312211 7.506420 7.125469 6.850287 7.305009 7.849623 6.265104 3.090827 2.493362 3.800554 2.590261 1.782800 0.000000 5.291414 3.221358 3.918986 5.465831 5.034016 6.186482 6.334289 7.295142 6.956586 4.584867 2.911509 2.766466 2.189172 2.181069 1.108296 6.348906 4.985634 5.611727 6.778159 7.138327 6.324992 7.935137 8.025650 7.958676 6.457241 2.634934 3.814868 2.520811 3.089583 2.535955 3.096990 0.000000 6.087667 3.951964 4.575032 6.173056 5.883107 6.481036 7.049545 7.578460 7.314599 5.355343 3.511174 3.494778 2.180630 2.195529 1.105284 7.183346 6.131406 5.658594 7.013385 7.984163 7.072631 7.995117 8.463004 8.297460 6.609679 3.831718 4.363328 2.579883 2.456917 2.539945 2.537328 1.779800 0.000000 1.0966266 0.4486670 0.3694706 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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7557 LenP2D= 25579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.63D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 184 184 184 184 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -651.580202795761 -651.522996468505 0.057206327256 -651.842671326931 -0.319674858426 -651.873016859133 -0.030345532203 -651.941261706986 -0.068244847852 -651.947142011257 -0.005880304271 -651.947761210845 -0.000619199589 -651.947833524491 -0.000072313646 -651.947835330931 -0.000001806440 -651.947533749304 0.000301581627 -651.947534778767 -0.000001029463 -651.947534666766 0.000000112001 -651.947534818916 -0.000000152151 -651.947534829892 -0.000000010976 -651.947534830631 -0.000000000739 -651.947534830705 -0.000000000073 -651.947534830695 0.000000000009 -651.947534830710 -0.000000000014 -651.947534831 18 6.496448426577e+02 -3.658950816483e+03 1.286718363255e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154627396. IVT= 125752 IEndB= 125752 NGot= 2818572288 MDV= 2667214401 LenX= 2667214401 LenY= 2667179364 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.05261112e-01 6.38381271e-01 3.55982633e-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 8 7 7 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 0.021667276 -0.043000722 -0.002202406 0.008490320 -0.020997420 0.004145665 -0.006648089 0.014486293 -0.008645806 -0.001915927 -0.003360619 -0.006350149 -0.012351682 0.010109403 0.004159610 0.000519173 -0.002073330 0.006978866 -0.005225022 0.000123851 -0.002711774 -0.002557944 -0.000220690 0.002641254 -0.001475716 0.002996448 0.000693076 -0.026550147 0.030415166 0.001221929 0.006080534 0.027143005 0.008371653 0.012270792 -0.012297782 -0.003017091 -0.003279082 0.003815184 -0.002216684 0.000676644 -0.000224063 0.000445314 0.007793605 0.003829401 0.003753396 -0.001509495 -0.005338844 -0.000634211 0.002524683 -0.002490298 -0.008573310 0.004754203 0.005380384 0.002402845 0.001010087 -0.006580045 0.001031126 -0.004925375 -0.004768387 -0.004622258 0.003597849 0.004220193 -0.003741059 -0.002475060 -0.000359087 0.007081820 -0.005397966 -0.005342885 -0.003329219 -0.006437009 0.003681484 -0.000076525 0.005156420 0.004676831 0.002497799 0.006671855 -0.002811772 -0.006045252 -0.004680551 -0.005072359 -0.000042907 -0.006411717 0.002025068 -0.001503077 0.000122023 0.001651264 0.007700600 0.004922415 -0.005345672 -0.000904953 -0.001064113 0.000273189 0.007091694 0.002497575 -0.000026393 -0.006953161 0.004149439 0.005483202 0.001353193 0.043000722 0.008734209 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -651.959409472709 -651.959417420829 -0.000007948119 -651.959416896415 0.000000524414 -651.959417512476 -0.000000616061 -651.959417541294 -0.000000028817 -651.959417542873 -0.000000001579 -651.959417543138 -0.000000000265 -651.959417543196 -0.000000000059 -651.959417543223 -0.000000000026 -651.959417543 9 6.486712184776e+02 -3.630032687313e+03 1.272915170506e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154627396. IVT= 125752 IEndB= 125752 NGot= 2818572288 MDV= 2667214401 LenX= 2667214401 LenY= 2667179364 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= 17391 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 -18.741256 -14.044644 -13.983110 -10.001379 -9.976272 -9.936761 -9.929625 -9.911038 -9.908450 -9.908315 -9.907400 -9.896375 -9.890203 -9.887463 -9.884496 -0.955417 -0.889592 -0.818905 -0.754593 -0.736212 -0.689845 -0.682698 -0.659153 -0.606289 -0.576571 -0.568092 -0.546500 -0.526671 -0.499318 -0.461130 -0.449662 -0.435200 -0.423928 -0.412925 -0.403243 -0.396001 -0.388371 -0.381736 -0.371970 -0.363013 -0.352351 -0.342740 -0.339214 -0.335037 -0.317362 -0.304731 -0.303588 -0.300245 -0.297560 -0.285588 -0.275473 -0.271124 -0.257059 -0.208306 -0.205869 -0.199939 -0.057117 -0.006073 0.076843 0.084880 0.092324 0.098441 0.100169 0.109549 0.111164 0.117869 0.121168 0.134442 0.135759 0.142881 0.145710 0.155336 0.161753 0.165531 0.170572 0.172332 0.178962 0.184907 0.189816 0.194844 0.198514 0.200730 0.206061 0.210857 0.212638 0.219112 0.224971 0.227868 0.236254 0.244511 0.261253 0.267942 0.279159 0.282825 0.297252 0.303736 0.309352 0.316374 0.321002 0.322220 0.335540 0.344529 0.361440 0.366460 0.374960 0.384306 0.396835 0.400299 0.420362 0.430824 0.435767 0.441644 0.450246 0.452780 0.457289 0.481239 0.484965 0.495381 0.504285 0.513087 0.528892 0.541368 0.546749 0.569247 0.588149 0.617987 0.630803 0.659103 0.706800 0.719773 0.743605 0.755067 0.772979 0.807017 0.820665 0.839025 0.853031 0.873630 0.883935 0.913758 0.930052 0.946527 0.966751 0.976049 0.982414 1.007281 1.025921 1.032921 1.047779 1.074598 1.099092 1.103239 1.114443 1.123254 1.133400 1.142455 1.176888 1.177200 1.191223 1.202430 1.242011 1.244317 1.268384 1.340369 1.379501 1.392629 1.419042 1.454615 1.524841 1.576557 1.705614 22.414521 22.447964 22.526317 22.547488 22.589046 22.602745 22.628714 22.647856 22.660223 22.676968 22.686709 22.688417 31.520753 31.596044 41.562360 29.117262 22.045037 22.045431 15.956029 15.956857 15.958151 15.958201 15.955662 15.957616 15.956239 15.958048 15.957693 15.958292 15.957200 15.958251 2.391287 2.024867 1.923649 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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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 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 1.13252 0.85917 0.97419 0.85777 1.31379 1.04871 1.01296 0.43379 0.22865 0.37755 1.15925 0.83094 0.82496 0.72235 0.96102 0.96477 1.14418 0.10542 0.05006 0.44664 1.15980 0.83021 0.88209 0.78712 0.92007 1.10599 0.88095 0.00336 0.27820 0.20155 1.17427 0.81400 0.71994 0.62206 0.86501 0.89943 0.88037 0.09961 0.09523 0.05198 1.17436 0.81407 0.72748 0.61893 0.85746 0.82852 0.90645 0.08336 0.07292 0.14404 1.17430 0.81420 0.72250 0.64347 0.87622 0.92567 0.85307 0.10623 0.20219 0.12022 1.17429 0.81418 0.72466 0.63264 0.86487 0.91443 0.88100 0.11023 0.18710 0.12490 1.17430 0.81425 0.72292 0.62628 0.86718 0.87539 0.91116 0.12025 0.09985 0.17600 1.17429 0.81428 0.72279 0.62870 0.91885 0.87826 0.86111 0.18363 0.12490 0.08953 1.17457 0.81391 0.78932 0.27723 0.90305 0.84870 0.71838 0.09970 0.04964 0.17307 1.17449 0.81415 0.77981 0.31717 0.90967 0.81724 0.79707 0.00728 0.09745 0.13706 1.17430 0.81425 0.73318 0.62980 0.75518 0.94141 0.94165 0.04966 0.13939 0.19370 1.17424 0.81419 0.72420 0.64446 0.86032 0.90738 0.91791 0.05309 0.19249 0.19191 1.17427 0.81426 0.72267 0.63138 0.90415 0.86174 0.90203 0.15401 0.05436 0.17161 1.17428 0.81429 0.72221 0.62832 0.86895 0.87401 0.91764 0.11572 0.09295 0.20499 0.51159 0.24429 0.51409 0.24662 0.51360 0.27457 0.51395 0.26182 0.51379 0.29434 0.51252 0.27224 0.51467 0.28299 0.51343 0.29267 0.51522 0.28517 0.51141 0.27243 0.51299 0.26319 0.50889 0.22864 0.50979 0.24089 0.50858 0.27119 0.51240 0.27399 0.51235 0.27929 0.51280 0.27818 0.51469 0.25743 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 O N N 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 -0.239112 -0.209590 -0.049343 -0.221896 -0.227591 -0.438073 -0.428308 -0.387586 -0.396345 0.152429 0.148615 -0.372518 -0.480177 -0.390470 -0.413355 0.244124 0.239291 0.211829 0.224233 0.191870 0.215239 0.202336 0.193903 0.199615 0.216162 0.223822 0.262468 0.249327 0.220230 0.213611 0.208360 0.209017 0.227882 0.00000 5.17639097e-01 7.43822633e-01 2.70098374e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3157 1.8906 0.6865 2.4035 -77.7168 -104.6016 -87.7981 3.7624 1.2381 0.3526 12.3220 -14.5628 2.2408 3.7624 1.2381 0.3526 24.2437 27.2152 -10.3171 2.3619 -4.6941 -4.3732 1.1031 -3.4300 5.0910 0.2882 -2816.2651 -1129.5715 -410.3573 1.3405 8.5458 37.6028 -9.7291 0.3705 7.8353 -632.4007 -549.0701 -236.1417 7.4754 7.8461 5.4684 0 -651.9594175 4.3E-9 3.669E-5 9.1611419,-10.82709,1.6659482,2.7972712,0.9204819,0.2621473 C01 [X(C12H18N2O1)] 0.5176391 0.7438226 0.2700984 @ 0.000044070 -0.000024869 0.000002624 0.000114375 0.000078509 0.000034541 -0.000014110 0.000119756 -0.000016018 -0.000061225 -0.000000254 0.000100294 -0.000028962 -0.000028251 -0.000018718 0.000073512 -0.000009076 -0.000042453 -0.000018528 -0.000016968 -0.000009999 -0.000046519 -0.000006756 -0.000017361 0.000001255 0.000033504 0.000009497 -0.000154896 -0.000119247 0.000038242 0.000057985 -0.000079927 -0.000036591 -0.000015101 -0.000022200 -0.000009650 0.000018922 0.000011944 0.000000556 0.000011079 0.000040668 0.000039401 0.000004350 -0.000009535 -0.000007972 0.000012280 -0.000017311 -0.000001170 0.000021381 -0.000019866 -0.000013355 -0.000006459 0.000025842 -0.000006938 -0.000015285 0.000010674 0.000029647 0.000017711 -0.000022567 -0.000008549 0.000011960 -0.000001183 -0.000021495 0.000000985 0.000026328 0.000018983 0.000002754 0.000009658 0.000008642 -0.000009283 -0.000004669 -0.000019655 0.000014210 -0.000000354 -0.000023835 0.000014623 0.000002918 0.000011303 -0.000021345 -0.000010613 0.000010550 -0.000028796 0.000000665 -0.000037848 0.000002192 0.000026087 -0.000004676 0.000007415 -0.000003841 0.000002730 -0.000013721 0.000010734 0.000007566 0.000007753 -0.000005495 -0.000016514 -0.000004581 0.000005694 -0.000001779 188.1411999999999 AuxInfo=1/0/N:8,9,15,14,6,7,13,12,4,5,11,10,3,2,1/CRV:11.3,12.3,13.2,15.1/rA:33O1NN2CCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s6;s7s8;s1s2s4;s2s3;s2;s11;s12;s13s14;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000155521 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.1411999999999 0 1 AuxInfo=1/0/N:8,9,15,14,6,7,13,12,4,5,11,10,3,2,1/CRV:11.3,12.3,13.2,15.1/rA:33O1NN2CCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s6;s7s8;s1s2s4;s2s3;s2;s11;s12;s13s14;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11205.inp" -scrdir="/scratch/" chk=000155521-Freq.chk nprocshared=8 mem=21GB #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 000155521 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 16 14 14 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 14.0030740 14.0030740 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 2 2 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 (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| 0.000171 0.000047 0.028298 0.008501 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.593690e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1056.4868388157 186 432 186 56 56 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 33 33 33 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 0 188.1411999999999 AuxInfo=1/0/N:8,9,15,14,6,7,13,12,4,5,11,10,3,2,1/CRV:11.3,12.3,13.2,15.1/rA:33O1NN2CCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s6;s7s8;s1s2s4;s2s3;s2;s11;s12;s13s14;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338883 0.000000 4.162574 2.424087 0.000000 2.463302 2.479086 2.513571 0.000000 3.649304 2.801054 1.494022 1.552598 0.000000 3.326651 3.257413 3.117967 1.559113 2.573760 0.000000 4.952651 4.277550 2.482104 2.562402 1.544198 2.992483 0.000000 4.709177 4.594813 3.704191 2.555658 2.992564 1.546597 2.551920 0.000000 5.419886 4.759496 3.086636 2.987926 2.559057 2.549286 1.545129 1.547356 0.000000 1.265251 1.414526 2.907206 1.526126 2.519269 2.537484 3.899397 3.905942 4.381884 0.000000 3.640622 1.440082 1.306602 2.793730 2.396098 3.377444 3.670285 4.387514 4.123880 2.478656 0.000000 2.774889 1.494217 3.754333 3.857764 4.243206 4.579060 5.748386 6.006252 6.243152 2.486201 2.564818 0.000000 4.848155 2.524916 2.441611 4.257269 3.813012 4.558846 4.890661 5.514042 5.150018 3.814779 1.521920 2.972196 0.000000 4.190322 2.518120 4.253232 4.948270 5.147789 5.371839 6.548189 6.741421 6.864110 3.764503 2.948301 1.535776 2.517580 0.000000 5.072775 2.911095 3.722534 5.187985 4.927401 5.651431 6.192721 6.800888 6.578067 4.324149 2.573553 2.525574 1.544157 1.542226 0.000000 2.586216 3.350271 3.459666 1.105720 2.189839 2.173579 2.860610 2.820877 3.406050 2.126795 3.819498 4.587289 5.313998 5.832804 6.162516 0.000000 3.730866 3.057639 2.108848 2.180695 1.113193 3.523339 2.172403 3.968468 3.506729 2.778504 2.830031 4.311453 4.228909 5.356391 5.116478 2.468970 0.000000 3.685742 2.995627 2.836967 2.197883 2.864988 1.107946 3.399388 2.176832 2.817797 2.761558 2.889641 4.245056 3.793443 4.744152 4.939982 3.091894 3.887670 0.000000 3.153221 3.694489 4.107230 2.185032 3.520537 1.105854 3.993563 2.197739 3.515199 2.772640 4.147128 4.800872 5.277312 5.651178 6.193655 2.468739 4.341732 1.783699 0.000000 5.116097 4.900245 3.427601 2.858527 2.172171 3.424937 1.109035 2.842820 2.185342 4.255199 4.529803 6.336313 5.856826 7.306653 7.067603 2.712833 2.436848 4.097246 4.249053 0.000000 5.790103 4.802147 2.641253 3.504149 2.163481 3.980433 1.105479 3.512425 2.190724 4.675678 3.939576 6.214075 4.958446 6.881616 6.285443 3.864428 2.514092 4.200458 5.027890 1.786965 0.000000 5.457284 5.314053 4.486929 3.515574 4.003714 2.183867 3.514291 1.107013 2.193776 4.713084 5.074103 6.654903 6.011771 7.235749 7.321437 3.821923 5.027554 2.494141 2.535531 3.848841 4.357734 0.000000 4.843040 5.171406 4.420963 2.826399 3.387751 2.182046 2.827436 1.110008 2.185674 4.236644 5.138590 6.560812 6.397655 7.470376 7.615403 2.639700 4.163048 3.091572 2.509385 2.667497 3.846279 1.780234 0.000000 6.433670 5.858768 4.072377 3.995883 3.514992 3.512462 2.186346 2.193203 1.106715 5.442188 5.178847 7.345025 6.137333 7.950352 7.600975 4.239828 4.336066 3.823800 4.363326 2.502765 2.541130 2.533906 2.517253 0.000000 5.687268 4.610024 2.779901 3.383976 2.832231 2.813019 2.170396 2.181735 1.108089 4.546680 3.740229 6.034680 4.490463 6.415813 5.991670 4.071076 3.852566 2.627814 3.829715 3.089280 2.482012 2.515666 3.097931 1.782335 0.000000 3.137561 2.122684 4.101714 4.309233 4.498230 5.301583 6.036768 6.656024 6.767424 2.965307 3.045628 1.109002 3.483007 2.177400 2.845136 4.902126 4.286935 5.093697 5.578651 6.539009 6.406417 7.413822 7.118794 7.844470 6.630981 0.000000 2.333899 2.097467 4.517066 4.026184 4.765114 4.635156 6.244115 6.149412 6.640259 2.532300 3.407651 1.102354 3.922303 2.203644 3.499117 4.604717 4.870399 4.412488 4.597907 6.724785 6.854361 6.743370 6.610154 7.740239 6.528911 1.778000 0.000000 5.711476 3.394217 2.531296 4.797281 4.010481 5.128816 4.862114 5.840733 5.186352 4.597016 2.127305 3.940302 1.101982 3.496383 2.212190 5.827864 4.367202 4.396547 5.979882 5.876864 4.684593 6.347568 6.735617 6.063899 4.448060 4.269648 4.945417 0.000000 5.142085 2.986512 2.935082 4.485410 4.252895 4.402148 5.175903 5.330423 5.101144 4.137583 2.135267 3.452628 1.110134 2.807327 2.168805 5.585295 4.886107 3.451559 5.045725 6.185214 5.335058 5.632785 6.310362 6.063222 4.319782 4.200892 4.209215 1.776410 0.000000 4.808551 3.451703 5.283965 5.900958 6.134139 6.387847 7.575327 7.795850 7.949886 4.600344 3.989094 2.157666 3.492948 1.105910 2.197185 6.710035 6.232052 5.800018 6.583629 8.292413 7.892551 8.293575 8.485032 9.039528 7.518709 2.442812 2.566733 4.368840 3.802448 0.000000 4.367956 2.858302 4.514700 5.037887 5.412330 5.136799 6.710009 6.512162 6.776451 3.954555 3.252066 2.179415 2.757447 1.107721 2.181288 5.965435 5.819639 4.386191 5.312211 7.506420 7.125469 6.850287 7.305010 7.849623 6.265105 3.090828 2.493362 3.800554 2.590262 1.782800 0.000000 5.291414 3.221357 3.918986 5.465831 5.034017 6.186482 6.334289 7.295143 6.956586 4.584867 2.911509 2.766466 2.189172 2.181068 1.108296 6.348907 4.985635 5.611726 6.778159 7.138328 6.324993 7.935137 8.025651 7.958676 6.457241 2.634934 3.814868 2.520811 3.089583 2.535955 3.096989 0.000000 6.087667 3.951964 4.575033 6.173056 5.883107 6.481036 7.049546 7.578460 7.314600 5.355343 3.511175 3.494778 2.180630 2.195529 1.105285 7.183347 6.131407 5.658594 7.013386 7.984164 7.072631 7.995118 8.463004 8.297460 6.609679 3.831718 4.363329 2.579884 2.456917 2.539945 2.537328 1.779799 0.000000 C12H18N2O 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 0 188.1411999999999 AuxInfo=1/0/N:8,9,15,14,6,7,13,12,4,5,11,10,3,2,1/CRV:11.3,12.3,13.2,15.1/rA:33O1NN2CCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s4;s5;s6;s7s8;s1s2s4;s2s3;s2;s11;s12;s13s14;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0966266 0.4486669 0.3694705 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= 8001 NPrTT= 40272 LenC2= 7557 LenP2D= 25579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.63D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -651.613162896514 -651.508395589297 0.104767307216 -651.844567197506 -0.336171608209 -651.890971107039 -0.046403909533 -651.949937862511 -0.058966755471 -651.958589791163 -0.008651928652 -651.959445850287 -0.000856059124 -651.959532539156 -0.000086688870 -651.959537970396 -0.000005431239 -651.959411877579 0.000126092817 -651.959412324416 -0.000000446837 -651.959412144030 0.000000180386 -651.959412436313 -0.000000292282 -651.959412458005 -0.000000021693 -651.959412458364 -0.000000000359 -651.959412458497 -0.000000000133 -651.959412458508 -0.000000000010 -651.959412458513 -0.000000000006 -651.959412459 18 6.486712385426e+02 -3.630032631949e+03 1.272915142132e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626964. IVT= 125320 IEndB= 125320 NGot= 2818572288 MDV= 2667214833 LenX= 2667214833 LenY= 2667179796 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 2818571768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511292. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.28D-15 1.00D-09 XBig12= 2.09D+02 6.12D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.28D-15 1.00D-09 XBig12= 9.23D+01 1.58D+00. 99 vectors produced by pass 2 Test12= 7.28D-15 1.00D-09 XBig12= 1.80D-01 2.73D-02. 99 vectors produced by pass 3 Test12= 7.28D-15 1.00D-09 XBig12= 9.71D-05 7.87D-04. 53 vectors produced by pass 4 Test12= 7.28D-15 1.00D-09 XBig12= 6.63D-09 5.00D-06. 3 vectors produced by pass 5 Test12= 7.28D-15 1.00D-09 XBig12= 3.47D-13 3.77D-08. 2 vectors produced by pass 6 Test12= 7.28D-15 1.00D-09 XBig12= 3.71D-16 1.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 454 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.933 -2.638 137.139 -4.286 -0.233 108.166 246.507 -13.283 268.741 -14.892 -0.902 186.278 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1567.400S 2017-08-31T19:18:29.000+02:00 -18.74126 -14.04464 -13.98311 -10.00138 -9.97627 -9.93676 -9.92962 -9.91104 -9.90845 -9.90831 -9.90740 -9.89637 -9.89020 -9.88746 -9.88449 -0.95542 -0.88959 -0.81891 -0.75459 -0.73621 -0.68984 -0.68270 -0.65915 -0.60629 -0.57657 -0.56809 -0.54650 -0.52667 -0.49932 -0.46113 -0.44966 -0.43520 -0.42393 -0.41292 -0.40324 -0.39600 -0.38837 -0.38174 -0.37197 -0.36301 -0.35235 -0.34274 -0.33922 -0.33504 -0.31736 -0.30473 -0.30359 -0.30025 -0.29756 -0.28559 -0.27547 -0.27112 -0.25706 -0.20831 -0.20587 -0.19994 -0.05712 -0.00607 0.07684 0.08488 0.09232 0.09844 0.10017 0.10955 0.11116 0.11787 0.12117 0.13444 0.13576 0.14288 0.14571 0.15534 0.16175 0.16553 0.17057 0.17233 0.17896 0.18491 0.18982 0.19484 0.19851 0.20073 0.20606 0.21086 0.21264 0.21911 0.22497 0.22787 0.23626 0.24451 0.26125 0.26794 0.27916 0.28283 0.29725 0.30374 0.30935 0.31637 0.32100 0.32222 0.33554 0.34453 0.36144 0.36646 0.37496 0.38431 0.39683 0.40030 0.42036 0.43083 0.43577 0.44164 0.45025 0.45278 0.45729 0.48124 0.48497 0.49538 0.50429 0.51309 0.52889 0.54137 0.54675 0.56925 0.58815 0.61798 0.63080 0.65910 0.70680 0.71978 0.74361 0.75507 0.77298 0.80702 0.82066 0.83902 0.85303 0.87363 0.88394 0.91375 0.93005 0.94653 0.96675 0.97605 0.98241 1.00727 1.02592 1.03292 1.04778 1.07460 1.09909 1.10324 1.11444 1.12325 1.13340 1.14246 1.17689 1.17720 1.19123 1.20243 1.24202 1.24431 1.26838 1.34037 1.37950 1.39263 1.41904 1.45461 1.52484 1.57656 1.70562 22.41452 22.44796 22.52631 22.54749 22.58904 22.60275 22.62872 22.64785 22.66022 22.67697 22.68671 22.68842 31.52075 31.59604 41.56236 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 O N N 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 -0.239118 -0.209625 -0.049352 -0.221919 -0.227587 -0.438057 -0.428278 -0.387545 -0.396404 0.152450 0.148619 -0.372528 -0.480084 -0.390501 -0.413404 0.244131 0.239299 0.211822 0.224229 0.191861 0.215235 0.202334 0.193890 0.199619 0.216171 0.223831 0.262476 0.249314 0.220208 0.213626 0.208374 0.209030 0.227886 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 O N N C C C C C C C C C C C C -0.239118 -0.209625 -0.049352 0.022212 0.011712 -0.002006 -0.021182 0.008679 0.019386 0.152450 0.148619 0.113779 -0.010563 0.031499 0.023511 0.00000 -5.08119638e-01 -7.48426796e-01 2.75411507e-01 1.65932510e+02 -2.63776436e+00 1.37138848e+02 -4.28639374e+00 -2.32524186e-01 1.08165608e+02 -35.6779 -11.7414 -7.5341 -0.0003 0.0003 0.0004 57.2995 75.0594 93.3753 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 56.9919 74.7249 93.2970 128.8249 179.1436 210.5080 251.5565 282.2396 291.8408 312.9134 324.8001 346.9896 418.8110 434.2229 454.5197 499.9632 517.7175 552.9091 586.3761 634.5937 691.7351 706.2054 714.4349 789.4084 811.8903 820.6541 846.5391 863.6807 876.2006 895.7739 910.2092 912.5702 962.7375 976.8141 981.1743 1034.0034 1047.0242 1057.8421 1083.3106 1090.8817 1097.3374 1105.1433 1133.2307 1147.2982 1166.4389 1176.6317 1188.2514 1215.5549 1233.1339 1251.8423 1256.1271 1271.6330 1274.0879 1292.0627 1297.2157 1304.7501 1322.8978 1327.6125 1334.0415 1336.2840 1341.1554 1347.9561 1349.9813 1356.0696 1370.1980 1451.4574 1452.0145 1461.5942 1464.7171 1465.4282 1472.8988 1474.1143 1492.2674 1602.6487 1619.1964 2934.5538 2966.1963 2970.9132 2976.0661 2981.0400 2983.2188 2985.6524 2985.7097 2989.4850 3025.6306 3031.3875 3041.6903 3049.5637 3051.7992 3056.1150 3056.7169 3076.9600 3083.2980 3.3462 2.7810 3.8021 2.9373 2.8860 3.2820 3.2203 3.0047 2.8135 5.6196 1.8630 2.0796 3.5050 3.1613 2.3213 3.3327 2.9094 3.8402 3.8149 3.4800 3.3402 3.5446 4.3765 2.3818 1.8171 1.6266 2.6005 2.7454 2.3138 2.1104 1.9687 1.4081 2.1015 2.7427 2.3832 2.8832 1.5725 1.9380 1.7571 1.5551 1.6141 1.7454 2.2226 2.2496 1.4287 2.1253 1.5509 1.6525 1.3270 1.3115 1.3929 1.9067 1.4077 1.4255 1.3144 1.8337 1.7197 1.5565 1.3613 1.3847 1.4886 1.4849 1.4910 1.4422 1.5743 1.0834 1.0861 1.0862 1.0865 1.0851 1.0901 1.0901 1.0840 10.5356 10.6440 1.0816 1.0629 1.0694 1.0692 1.0615 1.0654 1.0615 1.0626 1.0610 1.0854 1.0964 1.0998 1.0982 1.1005 1.1020 1.1012 1.0958 1.0932 0.0064 0.0091 0.0195 0.0287 0.0546 0.0857 0.1201 0.1410 0.1412 0.3242 0.1158 0.1475 0.3622 0.3512 0.2825 0.4908 0.4594 0.6917 0.7728 0.8257 0.9417 1.0415 1.3161 0.8745 0.7057 0.6455 1.0980 1.2066 1.0466 0.9977 0.9610 0.6909 1.1476 1.5419 1.3518 1.8162 1.0157 1.2777 1.2149 1.0903 1.1452 1.2560 1.6817 1.7446 1.1453 1.7336 1.2902 1.4386 1.1889 1.2109 1.2949 1.8166 1.3464 1.4022 1.3032 1.8392 1.7732 1.6164 1.4274 1.4569 1.5775 1.5897 1.6009 1.5625 1.7414 1.3447 1.3491 1.3671 1.3734 1.3730 1.3934 1.3956 1.4223 15.9435 16.4420 5.4881 5.5098 5.5610 5.5797 5.5581 5.5865 5.5752 5.5812 5.5867 5.8541 5.9361 5.9950 6.0174 6.0389 6.0644 6.0619 6.1124 6.1232 2.1510 0.2054 2.0846 0.7479 0.1589 2.6235 1.1616 4.1905 2.7832 5.0105 2.6391 1.4265 4.0612 0.7440 3.3284 0.0682 2.7607 4.4813 7.4433 7.3331 1.8945 6.5964 3.8816 0.5989 7.5132 7.1158 2.0158 3.6452 2.8207 12.1231 0.5515 5.3113 8.9195 23.3284 9.9399 2.1486 0.6580 4.3370 7.9814 7.9361 1.8066 0.4453 15.8716 16.9485 14.4566 10.1909 1.8144 64.5925 3.4415 27.2556 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