Gaussian 09 GINC-KIMIK2066 CBGUSER 000062524 EM64L-G09RevD.01 3-Jun-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 425.4563999999998 0 1 AuxInfo=1/0/N:18,16,14,12,10,8,9,11,13,15,17,19,25,23,24,22,21,20,5,3,4,2,1,7,6/E:(14,15)(16,17)(20,21)(22,23)/CRV:12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.1/rA:48ClClClClClOO1CCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s6s7s17;s6;s1s20;s2s20;s3s22;s4s21;s5s23s24;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26504.inp" -scrdir="/scratch/" chk=000062524.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 000062524 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 35 35 35 35 35 16 16 12 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 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 4 5 6 6 7 8 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 20 20 21 22 23 24 21 22 23 24 25 19 20 19 9 10 26 27 11 28 29 12 30 31 13 32 33 14 34 35 15 36 37 16 38 39 17 40 41 18 42 43 19 44 45 46 47 48 21 22 24 23 25 25 1.7374 1.7373 1.7419 1.7419 1.7429 1.3931 1.3968 1.2236 1.5295 1.5297 1.0968 1.0969 1.5295 1.0968 1.097 1.5303 1.0967 1.0969 1.53 1.0968 1.0967 1.5303 1.0966 1.0966 1.5319 1.0958 1.0967 1.53 1.0971 1.0972 1.5284 1.097 1.0966 1.5209 1.0966 1.0965 1.5138 1.0952 1.0964 1.0944 1.0945 1.0945 1.3799 1.3801 1.3949 1.3949 1.395 1.3949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 19 9 9 9 10 10 26 8 8 8 11 11 28 8 8 8 12 12 30 9 9 9 13 13 32 10 10 10 14 14 34 11 11 11 15 15 36 12 12 12 16 16 38 13 13 13 17 17 40 14 14 14 18 18 42 15 15 15 19 19 44 16 16 16 46 46 47 6 6 7 6 6 21 1 1 20 2 2 20 3 3 22 4 4 21 5 5 23 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 20 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 15 36 37 36 37 37 16 38 39 38 39 39 17 40 41 40 41 41 18 42 43 42 43 43 19 44 45 44 45 45 46 47 48 47 48 48 7 17 17 21 22 22 20 24 24 20 23 23 22 25 25 21 25 25 23 24 24 112.8874 111.3224 109.6465 109.5006 109.6383 109.4879 107.1513 111.3367 109.6214 109.5216 109.6589 109.4715 107.1358 111.3313 109.6136 109.5088 109.6548 109.4765 107.1621 111.3198 109.6823 109.4477 109.4663 109.6596 107.1726 111.2165 109.616 109.7632 109.5556 109.4172 107.184 111.242 108.9211 109.6629 110.3578 109.51 107.0516 113.346 109.4045 109.1003 108.9629 109.0687 106.7464 112.4173 109.4668 109.4404 109.5351 108.8313 106.9996 113.5545 109.319 109.3247 108.6434 108.9581 106.8207 113.0543 109.9994 108.837 107.6043 109.1508 108.0745 110.3518 110.8562 110.8908 108.1793 108.169 108.2966 126.5297 108.1486 125.3034 118.9177 118.9208 122.1615 119.5329 121.5471 118.92 119.5367 121.5395 118.9238 119.6774 120.3285 119.9941 119.677 120.3175 120.0055 119.9994 120.0056 119.9951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 20 20 19 19 10 10 10 26 26 26 27 27 27 9 9 9 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 11 11 11 36 36 36 37 37 37 12 12 12 38 38 38 39 39 39 13 13 13 40 40 40 41 41 41 14 14 14 42 42 42 43 43 43 15 15 44 44 45 45 6 6 22 22 6 6 21 21 1 1 20 20 2 2 20 20 3 3 22 22 4 4 21 21 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 19 19 20 20 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 25 25 25 25 7 17 21 22 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 14 34 35 14 34 35 14 34 35 15 36 37 15 36 37 15 36 37 16 38 39 16 38 39 16 38 39 17 40 41 17 40 41 17 40 41 18 42 43 18 42 43 18 42 43 19 44 45 19 44 45 19 44 45 46 47 48 46 47 48 46 47 48 6 7 6 7 6 7 1 24 1 24 2 23 2 23 4 25 4 25 3 25 3 25 5 24 5 24 5 23 5 23 -1.5003 179.9995 89.9999 -90.004 -178.6359 59.8505 -57.4253 59.8689 -61.6447 -178.9205 -57.4281 -178.9417 63.7825 178.6413 -59.8593 57.4365 -59.8587 61.6407 178.9365 57.4261 178.9255 -63.7787 178.6228 57.3217 -59.9911 -59.8855 178.8134 61.5007 57.3829 -63.9182 178.7691 -178.628 60.0709 -57.4019 59.8966 -61.4046 -178.8773 -57.4043 -178.7055 63.8218 178.6316 56.774 -60.0764 -59.9413 178.2012 61.3508 57.3691 -64.4884 178.6612 -178.7597 -56.9376 59.5027 -57.4231 64.3989 -179.1608 59.8119 -178.366 -61.9257 -178.8515 -56.8822 60.0923 -57.8327 64.1366 -178.8889 59.7671 -178.2637 -61.2892 -177.0543 -55.5629 61.0455 60.8772 -177.6314 -61.023 -55.299 66.1924 -177.1992 62.8963 -176.7932 -58.5633 -59.0342 61.2763 179.5063 -175.6989 -55.3884 62.8415 -179.9157 -60.0862 60.2453 58.2163 178.0458 -61.6227 -57.8119 62.0176 -177.6509 -151.0497 30.4271 87.282 -91.2413 -29.7673 151.7094 0.0003 -179.9975 -179.9957 0.0065 -0.0055 179.9951 179.9905 -0.0089 0.0093 179.9947 -179.993 -0.0076 -0.0395 -179.987 179.9599 0.0124 0.0368 -179.9608 179.9839 -0.0136 -0.0011 179.9965 -179.9864 0.0112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 288 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 48 48 48 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= 23436 NPrTT= 112217 LenC2= 15412 LenP2D= 44392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 1.59D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00175 0.00271 0.00346 0.00354 0.00363 0.00369 0.00374 0.00417 0.00435 0.00462 0.00495 0.01789 0.02073 0.02144 0.02163 0.02191 0.02226 0.02260 0.02319 0.02680 0.03115 0.03440 0.03455 0.03462 0.03470 0.03473 0.03495 0.03530 0.03539 0.03636 0.03999 0.04160 0.04558 0.04799 0.04811 0.04815 0.04816 0.04821 0.04823 0.04851 0.04885 0.05340 0.05533 0.05599 0.08313 0.08333 0.08397 0.08439 0.08448 0.08462 0.08464 0.08482 0.08498 0.09247 0.12111 0.12157 0.12221 0.12286 0.12291 0.12294 0.12302 0.12371 0.12399 0.12960 0.13251 0.15622 0.15952 0.15996 0.16091 0.19509 0.20313 0.21726 0.21867 0.21906 0.21917 0.22000 0.22204 0.22264 0.22797 0.22989 0.24221 0.24595 0.24920 0.24987 0.25018 0.25162 0.25429 0.25885 0.26592 0.27447 0.28686 0.29340 0.29404 0.29426 0.29430 0.29459 0.29481 0.29670 0.29972 0.30261 0.30989 0.31086 0.31276 0.31359 0.31731 0.31915 0.33843 0.33993 0.34007 0.34019 0.34022 0.34028 0.34032 0.34037 0.34041 0.34044 0.34047 0.34052 0.34055 0.34066 0.34086 0.34093 0.34137 0.34202 0.34280 0.34299 0.34348 0.34657 0.36646 0.40928 0.43029 0.43829 0.45742 0.46683 0.47866 0.49998 0.73037 RFO step: Lambda=-3.16074447D-08. 1 2 0.00091543 0.00000032 0.00000022 0.00000001 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 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 3.39569 3.39523 3.39395 3.39407 3.39480 2.74253 2.65720 2.33801 2.92020 2.92049 2.09796 2.09835 2.92030 2.09747 2.09821 2.92054 2.09796 2.09824 2.91947 2.09855 2.09740 2.92058 2.09819 2.09839 2.92093 2.09389 2.09820 2.92149 2.09821 2.09834 2.91623 2.09188 2.09320 2.91802 2.09640 2.09619 2.85713 2.09611 2.08875 2.08945 2.09102 2.09120 2.66937 2.66931 2.66843 2.66860 2.67645 2.67639 2.06324 1.97802 1.90733 1.90719 1.90699 1.90608 1.85414 1.97662 1.90802 1.90645 1.90654 1.90766 1.85457 1.97791 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0.00005 0.00008 0.00009 0.00003 0.00006 0.00007 0.00005 0.00009 0.00009 0.00010 0.00018 0.00018 0.00009 0.00017 0.00017 0.00010 0.00018 0.00017 -0.00041 -0.00041 -0.00040 -0.00043 -0.00043 -0.00042 -0.00046 -0.00046 -0.00045 0.00049 0.00020 0.00048 0.00020 0.00041 0.00013 0.00017 0.00006 0.00026 0.00015 0.00015 -0.00005 0.00008 -0.00012 -0.00027 -0.00022 -0.00016 -0.00010 0.00004 -0.00016 0.00026 0.00006 -0.00002 -0.00021 0.00018 -0.00001 -0.00010 0.00009 -0.00016 0.00003 3.39569 3.39523 3.39395 3.39407 3.39481 2.74241 2.65706 2.33800 2.92015 2.92046 2.09794 2.09833 2.92025 2.09747 2.09820 2.92047 2.09795 2.09822 2.91944 2.09853 2.09739 2.92054 2.09818 2.09837 2.92093 2.09387 2.09818 2.92145 2.09819 2.09832 2.91625 2.09190 2.09315 2.91799 2.09638 2.09617 2.85719 2.09605 2.08878 2.08943 2.09100 2.09118 2.66936 2.66930 2.66842 2.66858 2.67641 2.67640 2.06329 1.97794 1.90733 1.90723 1.90701 1.90612 1.85412 1.97667 1.90802 1.90644 1.90653 1.90766 1.85455 1.97793 1.90699 1.90693 1.90755 1.90656 1.85378 1.97556 1.90643 1.90684 1.90916 1.90615 1.85588 1.97884 1.90721 1.90690 1.90682 1.90613 1.85378 1.96537 1.90576 1.90671 1.91051 1.90935 1.86335 1.97791 1.90816 1.90803 1.90630 1.90572 1.85360 1.98094 1.90891 1.90936 1.90716 1.88754 1.86640 1.97213 1.90472 1.90477 1.91191 1.91232 1.85425 1.97407 1.93373 1.94973 1.85872 1.89218 1.84890 1.94763 1.93665 1.93644 1.88143 1.88148 1.87740 2.12676 1.89678 2.25945 2.09456 2.09696 2.08980 2.06727 2.11519 2.10073 2.06784 2.11509 2.10026 2.09442 2.09870 2.09006 2.09448 2.09905 2.08966 2.09389 2.09345 2.09585 0.02467 -3.09757 1.62109 -1.58605 -3.13821 1.01479 -1.00772 1.01380 -1.11639 -3.13890 -1.00826 -3.13844 1.12223 3.13440 -1.01718 1.00411 -1.01743 1.11418 3.13547 1.00383 3.13544 -1.12645 3.13401 1.00235 -1.02109 -1.01816 3.13337 1.10992 1.00420 -1.12745 3.13229 -3.13869 1.01305 -1.00835 1.01321 -1.11825 -3.13964 -1.00819 -3.13965 1.12214 -3.13673 1.02044 -1.01150 -1.00660 -3.13262 1.11862 1.01798 -1.10804 -3.13998 3.13762 -1.01472 1.00763 -1.01389 1.11695 3.13930 1.00686 3.13769 -1.12314 3.10916 -1.03944 0.99947 -1.05070 1.08389 3.12280 0.98543 3.12002 -1.12425 -3.14022 -1.00860 1.01080 1.01109 -3.14047 -1.12108 -1.00893 1.12269 -3.14110 1.21821 -2.97950 -0.92247 -0.91735 1.16813 -3.05803 -2.94305 -0.85757 1.19945 3.13900 -1.04558 1.04048 1.01142 3.11002 -1.08710 -1.01624 1.08236 -3.11476 -2.84688 0.31600 1.30820 -1.81210 -0.67451 2.48837 -0.07306 3.06973 3.13381 -0.00658 0.07066 -3.07044 -3.13630 0.00578 0.00525 -3.13755 -3.13758 0.00281 -0.00237 3.14087 3.13873 -0.00122 -0.00043 3.14067 3.13952 -0.00257 0.00008 -3.14102 -3.14031 0.00178 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000008 0.003920 0.000915 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.557544e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 4 5 6 6 7 8 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 20 20 21 22 23 24 21 22 23 24 25 19 20 19 9 10 26 27 11 28 29 12 30 31 13 32 33 14 34 35 15 36 37 16 38 39 17 40 41 18 42 43 19 44 45 46 47 48 21 22 24 23 25 25 1.7969 1.7967 1.796 1.7961 1.7965 1.4513 1.4061 1.2372 1.5453 1.5455 1.1102 1.1104 1.5454 1.1099 1.1103 1.5455 1.1102 1.1103 1.5449 1.1105 1.1099 1.5455 1.1103 1.1104 1.5457 1.108 1.1103 1.546 1.1103 1.1104 1.5432 1.107 1.1077 1.5441 1.1094 1.1093 1.5119 1.1092 1.1053 1.1057 1.1065 1.1066 1.4126 1.4125 1.4121 1.4122 1.4163 1.4163 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 19 9 9 9 10 10 26 8 8 8 11 11 28 8 8 8 12 12 30 9 9 9 13 13 32 10 10 10 14 14 34 11 11 11 15 15 36 12 12 12 16 16 38 13 13 13 17 17 40 14 14 14 18 18 42 15 15 15 19 19 44 16 16 16 46 46 47 6 6 7 6 6 21 1 1 20 2 2 20 3 3 22 4 4 21 5 5 23 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 20 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 15 36 37 36 37 37 16 38 39 38 39 39 17 40 41 40 41 41 18 42 43 42 43 43 19 44 45 44 45 45 46 47 48 47 48 48 7 17 17 21 22 22 20 24 24 20 23 23 22 25 25 21 25 25 23 24 24 118.215 113.332 109.282 109.2742 109.2627 109.2104 106.2342 113.2518 109.3217 109.2313 109.2369 109.3011 106.2593 113.3256 109.2625 109.2586 109.2945 109.2378 106.2155 113.1943 109.2284 109.2548 109.3851 109.214 106.3341 113.3815 109.2754 109.2554 109.2526 109.2116 106.2144 112.6063 109.1916 109.246 109.4648 109.3962 106.7647 113.3256 109.3287 109.3212 109.223 109.191 106.2042 113.4995 109.3725 109.3976 109.272 108.1497 106.9366 112.9966 109.1316 109.1365 109.5426 109.5679 106.24 113.1101 110.7954 111.7121 106.4902 108.4143 105.9334 111.5914 110.962 110.9508 107.7976 107.8007 107.5663 121.8513 108.6699 129.4673 119.9966 120.1601 119.7373 118.4445 121.1924 120.363 118.481 121.1836 120.3354 120.0036 120.2448 119.7515 120.0058 120.2661 119.728 119.9724 119.9441 120.0835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 20 20 19 19 10 10 10 26 26 26 27 27 27 9 9 9 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 11 11 11 36 36 36 37 37 37 12 12 12 38 38 38 39 39 39 13 13 13 40 40 40 41 41 41 14 14 14 42 42 42 43 43 43 15 15 44 44 45 45 6 6 22 22 6 6 21 21 1 1 20 20 2 2 20 20 3 3 22 22 4 4 21 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 19 19 20 20 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 25 25 25 7 17 21 22 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 14 34 35 14 34 35 14 34 35 15 36 37 15 36 37 15 36 37 16 38 39 16 38 39 16 38 39 17 40 41 17 40 41 17 40 41 18 42 43 18 42 43 18 42 43 19 44 45 19 44 45 19 44 45 46 47 48 46 47 48 46 47 48 6 7 6 7 6 7 1 24 1 24 2 23 2 23 4 25 4 25 3 25 3 25 5 24 5 24 5 23 5 1.3985 -177.4779 92.9345 -90.8168 -179.7981 58.1521 -57.7315 58.0931 -63.9567 -179.8403 -57.7622 -179.812 64.3044 179.5989 -58.27 57.5434 -58.2816 63.8495 179.6629 57.5274 179.6586 -64.528 179.5643 57.4312 -58.503 -58.3386 179.5283 63.5941 57.5367 -64.5964 179.4694 -179.8189 58.0562 -57.7614 58.0678 -64.0571 -179.8747 -57.7519 -179.8767 64.3057 -179.7052 58.4826 -57.942 -57.6596 -179.4718 64.1036 58.3393 -63.4729 -179.8975 179.7738 -58.1388 57.733 -58.0886 63.9988 179.8706 57.6919 179.7793 -64.3489 178.158 -59.5398 57.2801 -60.1848 62.1175 178.9373 56.48 178.7822 -64.3979 -179.9239 -57.7931 57.9093 57.9298 -179.9393 -64.2369 -57.8106 64.3203 -179.9773 69.7923 -170.7231 -52.8641 -52.5656 66.919 -175.2221 -168.6301 -49.1455 68.7134 179.8752 -59.8841 59.6382 57.975 178.2157 -62.262 -58.2001 62.0406 -178.4371 -163.1422 18.094 74.9269 -103.8368 -38.6702 142.566 -4.1962 175.8794 179.5392 -0.3852 4.0399 -175.9202 -179.7017 0.3382 0.3165 -179.7556 -179.7611 0.1667 -0.138 179.9677 179.821 -0.0733 -0.0231 179.9594 179.871 -0.1465 0.0102 -179.9723 -179.9174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 425.4563999999998 AuxInfo=1/0/N:18,16,14,12,10,8,9,11,13,15,17,19,25,23,24,22,21,20,5,3,4,2,1,7,6/E:(14,15)(16,17)(20,21)(22,23)/CRV:12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.1/rA:48ClClClClClOO1CCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s6s7s17;s6;s1s20;s2s20;s3s22;s4s21;s5s23s24;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.377099 0.000000 6.268538 3.166313 0.000000 3.166457 6.268276 5.442886 0.000000 5.453160 5.453075 3.146007 3.145747 0.000000 2.926046 2.926364 5.107038 5.106770 5.899433 0.000000 3.702038 3.739694 5.567738 5.541841 6.270844 2.338279 0.000000 10.188106 7.114844 9.458083 11.969788 11.656332 7.794426 6.620685 0.000000 8.822908 5.632439 8.128053 10.618080 10.327108 6.323178 5.332475 1.529489 0.000000 11.253480 7.583569 9.694996 12.804771 12.139148 8.743128 7.682416 1.529692 2.526016 0.000000 7.844708 5.593287 8.254679 9.937784 10.094483 5.543334 4.448037 2.526089 1.529518 3.885972 0.000000 12.615370 9.103341 11.136040 14.184960 13.540153 10.181394 8.997943 2.526846 3.886626 1.530332 5.052481 0.000000 6.490934 4.340569 7.166925 8.656672 8.911906 4.049430 3.305788 3.886269 2.526296 5.051852 1.530049 6.373879 0.000000 13.728661 9.806220 11.623336 15.117444 14.194916 11.213298 10.131629 3.886216 5.051210 2.525652 6.372845 1.530341 7.576129 0.000000 5.660654 4.972677 7.720724 8.186046 8.983715 3.670403 2.915896 5.053161 3.887432 6.374885 2.527072 7.579401 1.531879 8.882913 0.000000 15.097493 11.314233 13.088261 16.505687 15.612066 12.640736 11.463024 5.083681 6.397878 3.905693 7.609036 2.557092 8.908372 1.530033 10.135746 0.000000 4.341035 4.341485 7.025147 7.024736 8.033897 2.355054 2.435133 6.386889 5.069096 7.594912 3.896518 8.897540 2.543275 10.119292 1.528367 11.441298 0.000000 16.247276 12.164085 13.763975 17.517573 16.406425 13.726212 12.641943 6.404136 7.602514 5.077587 8.910425 3.919338 10.126372 2.552220 11.426548 1.520859 12.669428 0.000000 3.428440 3.428891 5.719142 5.718656 6.567951 1.393146 1.223635 6.801023 5.412212 7.876680 4.468107 9.245247 3.076880 10.377112 2.537637 11.746937 1.513810 12.914102 0.000000 2.699299 2.699468 3.995081 3.994808 4.502674 1.396759 2.682127 8.499863 7.033965 9.324285 6.425651 10.781197 5.002991 11.721088 4.806352 13.167121 3.636649 14.185882 2.324950 0.000000 1.737367 4.001091 4.531706 2.717662 4.021071 2.391488 3.285200 9.618846 8.198166 10.503591 7.481172 11.925329 6.101084 12.904362 5.672910 14.322969 4.441841 15.370970 3.145911 1.379941 0.000000 4.001115 1.737343 2.717746 4.531466 4.021030 2.391672 3.304269 8.284316 6.818247 8.903102 6.509562 10.389529 5.172834 11.182393 5.375394 12.659081 4.442025 13.569968 3.146112 1.380111 2.415879 0.000000 4.526785 2.738519 1.741916 4.022892 2.723041 3.663983 4.289289 9.266275 7.856522 9.772700 7.660027 11.236240 6.413605 11.934408 6.653347 13.400472 5.758164 14.237647 4.371960 2.390118 2.789808 1.394914 0.000000 2.738621 4.526586 4.023031 1.741851 2.723039 3.663777 4.274571 10.476505 9.080039 11.250212 8.501169 12.669883 7.183273 13.561299 6.895921 14.982327 5.757969 15.963584 4.371755 2.389903 1.394890 2.789632 2.416009 0.000000 4.029484 4.029425 2.726577 2.726285 1.742913 4.156520 4.698493 10.316542 8.927887 10.916074 8.580575 12.351092 7.318253 13.109789 7.321061 14.549473 6.314160 15.429278 4.870510 2.759761 2.416067 2.416039 1.394970 1.394866 0.000000 10.191102 7.498391 9.662821 11.898639 11.666944 8.013436 6.548568 1.096765 2.161072 2.161145 2.764967 2.765348 4.190067 4.190086 5.182421 5.219218 6.574172 6.611375 6.901214 8.657282 9.675441 8.497796 9.417333 10.492320 10.374388 0.000000 10.585168 7.747805 10.282876 12.585116 12.449455 8.189949 7.134559 1.096891 2.159303 2.159318 2.743325 2.743693 4.160365 4.160411 5.159283 5.194702 6.553854 6.563136 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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 0 425.4563999999998 AuxInfo=1/0/N:18,16,14,12,10,8,9,11,13,15,17,19,25,23,24,22,21,20,5,3,4,2,1,7,6/E:(14,15)(16,17)(20,21)(22,23)/CRV:12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.1/rA:48ClClClClClOO1CCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s6s7s17;s6;s1s20;s2s20;s3s22;s4s21;s5s23s24;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.510463 0.000000 6.418903 3.240599 0.000000 3.240974 6.419309 5.571628 0.000000 5.579771 5.579898 3.218431 3.218241 0.000000 2.995170 2.999484 5.223849 5.221662 6.028938 0.000000 3.863468 3.769966 5.822510 5.887289 6.637697 2.352028 0.000000 10.488405 7.967562 10.657716 12.676983 12.735307 8.191911 6.828243 0.000000 9.150536 6.463314 9.255249 11.320083 11.350462 6.720164 5.519399 1.545303 0.000000 11.663577 8.536062 11.071125 13.657534 13.395493 9.219327 7.926091 1.545459 2.582274 0.000000 8.025955 6.253070 9.133372 10.443708 10.878587 5.828557 4.579518 2.580999 1.545356 3.964628 0.000000 13.001084 10.063291 12.539625 15.028374 14.817944 10.659770 9.257392 2.582330 3.965413 1.545483 5.163307 0.000000 6.698253 4.907215 7.888444 9.125983 9.579572 4.325775 3.395200 3.962765 2.579821 5.162071 1.544914 6.508708 0.000000 14.204744 10.833272 13.151439 16.075328 15.606886 11.756691 10.421379 3.966081 5.165447 2.583194 6.511044 1.545503 7.745200 0.000000 5.689088 5.313588 8.180385 8.433924 9.394559 3.782604 2.963639 5.152290 3.956953 6.501284 2.571337 7.734537 1.545692 9.067799 0.000000 15.538776 12.347430 14.640954 17.448797 17.042452 13.173242 11.754777 5.165105 6.512154 3.966567 7.746052 2.582786 9.075896 1.545986 10.317215 0.000000 4.425935 4.488488 7.275503 7.237871 8.303104 2.407688 2.488910 6.504388 5.162625 7.744626 3.957407 9.071972 2.583194 10.327530 1.543204 11.646613 0.000000 16.753188 13.229401 15.378963 18.532743 17.912857 14.303910 12.945951 6.507115 7.742187 5.159956 9.072320 3.961483 10.321895 2.576770 11.635620 1.544150 12.904056 0.000000 3.571491 3.541760 5.982631 6.002262 6.888483 1.451283 1.237223 7.013155 5.615004 8.141618 4.596016 9.520235 3.187491 10.697443 2.549308 12.060882 1.511926 13.257840 0.000000 2.764469 2.764736 4.103685 4.103933 4.624878 1.406131 2.775503 9.059688 7.591335 9.988492 6.830155 11.442426 5.376893 12.463304 4.976181 13.899170 3.727385 14.968569 2.452149 0.000000 1.796921 4.085727 4.622448 2.785032 4.101690 2.441029 3.484178 10.166840 8.748913 11.165938 7.871054 12.578673 6.470007 13.647596 5.841247 15.049965 4.574165 16.155342 3.335230 1.412571 0.000000 4.085585 1.796678 2.785018 4.623073 4.102236 2.443006 3.436816 9.094440 7.610393 9.830483 7.121013 11.320131 5.712277 12.198048 5.681118 13.674827 4.600288 14.632402 3.320018 1.412536 2.443371 0.000000 4.623013 2.801728 1.795999 4.111004 2.788442 3.733796 4.515209 10.227255 8.780239 10.880039 8.369516 12.353795 7.019833 13.157668 7.009589 14.631483 5.953872 15.525270 4.599093 2.450383 2.826454 1.412160 0.000000 2.801994 4.623356 4.110737 1.796062 2.788024 3.732618 4.552130 11.196137 9.788151 12.105748 9.019434 13.521800 7.652104 14.517820 7.140868 15.930168 5.933813 16.974818 4.610485 2.450675 1.412073 2.827018 2.454135 0.000000 4.114446 4.114413 2.791785 2.792109 1.796452 4.232813 4.984357 11.223253 9.801626 11.974205 9.240954 13.417229 7.890383 14.289127 7.648661 15.733420 6.517174 16.677433 5.125219 2.828430 2.446066 2.446461 1.416316 1.416284 0.000000 10.447432 8.306075 10.842361 12.579800 12.734477 8.377325 6.751949 1.110191 2.180256 2.180143 2.810981 2.813775 4.254080 4.256420 5.273451 5.287522 6.691481 6.691235 7.098792 9.182021 10.189895 9.273499 10.353883 11.186128 11.261013 0.000000 10.830169 8.594946 11.433175 13.217171 13.456933 8.570331 7.339109 1.110398 2.180308 2.179618 2.808348 2.807130 4.247803 4.249830 5.264521 5.277011 6.669428 6.681054 7.391908 9.559434 10.651501 9.704411 10.908571 11.763075 11.880090 1.776169 0.000000 8.944213 5.913953 8.492278 10.849283 10.653688 6.510779 5.176572 2.180579 1.109934 2.813551 2.179527 4.257394 2.810775 5.288982 4.250109 6.698103 5.296348 7.828332 5.444660 7.203848 8.367583 7.073287 8.140741 9.292652 9.190587 2.534944 3.096067 0.000000 9.392564 6.314025 9.234917 11.585418 11.509085 6.760698 5.925622 2.179699 1.110327 2.808991 2.180652 4.249678 2.805656 5.279197 4.244175 6.685901 5.273098 7.815071 5.825549 7.681931 8.927161 7.631277 8.836884 9.982427 9.941418 3.095478 2.536150 1.776198 0.000000 11.507696 8.133320 10.446454 13.275017 12.815279 9.073345 7.696035 2.180142 2.813688 1.110193 4.255613 2.180577 5.285912 2.813691 6.688380 4.257168 7.839579 5.280811 8.030261 9.702673 10.875049 9.426113 10.375937 11.713926 11.484474 2.533317 3.095283 2.588500 3.136012 0.000000 11.849356 8.418099 11.048543 13.872802 13.524508 9.243762 8.209298 2.180200 2.807999 1.110339 4.249761 2.179951 5.274516 2.810387 6.676146 4.252288 7.814295 5.274750 8.283351 10.052131 11.300781 9.841119 10.920188 12.257863 12.083289 3.095673 2.537278 3.133024 2.577112 1.775905 0.000000 8.473930 7.041124 10.032516 11.098719 11.720310 6.356581 5.316350 2.805095 2.179840 4.247873 1.110504 5.273654 2.181483 6.682434 2.796896 7.815123 4.230972 9.192236 5.162113 7.486836 8.494018 7.891237 9.195235 9.720033 10.034041 3.128476 2.574430 3.094998 2.538604 4.785596 4.440655 0.000000 7.963985 6.670267 9.339029 10.316470 10.868159 6.077654 4.455302 2.813671 2.179731 4.255740 1.109897 5.287939 2.178815 6.696307 2.799344 7.833624 4.250499 9.210189 4.716659 6.982375 7.891678 7.338976 8.514362 8.997695 9.277306 2.586984 3.137786 2.530703 3.095634 4.448486 4.787276 1.777179 0.000000 12.972710 10.338246 12.702179 14.951628 14.822620 10.807509 9.205863 2.812263 4.256186 2.180420 5.285031 1.110315 6.693719 2.180142 7.819313 2.812512 9.210963 4.251659 9.587935 11.544425 12.602263 11.469527 12.464043 13.518655 13.454095 2.586974 3.130760 4.453030 4.787061 2.535480 3.095731 5.454716 5.173942 0.000000 13.273887 10.562457 13.200903 15.482501 15.438432 10.948561 9.636509 2.809682 4.250211 2.180238 5.277243 1.110419 6.681988 2.179688 7.805634 2.808800 9.186488 4.248168 9.798241 11.837490 12.969084 11.811285 12.919165 13.990490 13.967016 3.136826 2.576798 4.788540 4.439321 3.096028 2.536156 5.151208 5.464674 1.776055 0.000000 6.407222 4.155533 6.976709 8.530251 8.740120 3.986844 2.796566 4.253146 2.810332 5.285190 2.177146 6.694084 1.108039 7.832351 2.181363 9.214264 2.833063 10.391185 2.869281 4.809501 5.939037 4.971096 6.198841 7.002739 7.113826 4.447901 4.784372 2.585204 3.131918 5.173682 5.458425 3.094015 2.527223 6.823654 7.039676 0.000000 7.031976 4.718725 7.873726 9.460772 9.775685 4.397088 4.029716 4.247607 2.807840 5.276728 2.179543 6.682284 1.110318 7.818541 2.182171 9.197723 2.803999 10.373408 3.553461 5.512886 6.717163 5.749481 7.099735 7.907361 8.072152 4.785512 4.436516 3.135929 2.575778 5.463345 5.152858 2.536361 3.094439 7.039951 6.799387 1.780529 0.000000 14.082166 10.523784 12.634674 15.756633 15.116549 11.647735 10.252422 4.257442 5.289380 2.814842 6.696727 2.181135 7.833139 1.110324 9.207723 2.180189 10.403979 2.803826 10.618011 12.240545 13.415748 11.879576 12.748851 14.197762 13.886208 4.451000 4.787770 5.177296 5.464691 2.588820 3.136723 7.040813 6.824732 2.535340 3.096068 7.762435 7.950576 0.000000 14.356237 10.739019 13.130792 16.257035 15.716099 11.774420 10.637007 4.253374 5.281050 2.811581 6.687610 2.181090 7.819481 1.110394 9.192890 2.179825 10.378646 2.802412 10.804348 12.512843 13.756611 12.205047 13.189266 14.643319 14.379039 4.789984 4.443749 5.464593 5.158666 3.136110 2.581578 6.805912 7.045249 3.096346 2.537087 7.949042 7.734353 1.775923 0.000000 5.584318 5.781265 8.389926 8.256835 9.362090 4.137727 2.748614 5.283063 4.251499 6.690988 2.810403 7.828806 2.179381 9.210680 1.106978 10.393710 2.175899 11.752791 2.742101 5.163291 5.849411 5.932258 7.161755 7.093424 7.672139 5.168841 5.460698 4.442581 4.784149 6.818158 7.037792 3.136622 2.581876 7.755763 7.946155 2.523809 3.095175 9.308191 9.464557 0.000000 6.314135 6.225884 9.176711 9.239212 10.362223 4.563101 4.012030 5.258421 4.237205 6.668326 2.793211 7.798310 2.180225 9.181556 1.107676 10.358558 2.161797 11.718956 3.474235 5.852003 6.664257 6.626346 7.982022 8.013894 8.595299 5.438544 5.134258 4.776852 4.432860 7.028018 6.791084 2.559862 3.115257 7.923867 7.710986 3.094653 2.540024 9.450760 9.270142 1.779535 0.000000 15.762165 12.751833 15.205683 17.835903 17.579157 13.402267 12.050260 5.277751 6.684212 4.249725 7.817321 2.808042 9.195515 2.178291 10.365268 1.109366 11.730460 2.182002 12.275949 14.220473 15.372124 14.078424 15.106282 16.324289 16.199246 5.462142 5.153609 7.042555 6.802615 4.786768 4.440619 7.727993 7.949206 3.133279 2.576819 9.462894 9.277532 3.093803 2.533643 10.477279 10.287716 0.000000 15.514310 12.571990 14.780311 17.382385 17.046445 13.292238 11.713540 5.282166 6.691832 4.252705 7.826328 2.808985 9.208257 2.178272 10.379663 1.109254 11.754049 2.182245 12.113514 13.982635 15.069117 13.798277 14.724397 15.927101 15.764607 5.168940 5.454036 6.823130 7.038251 4.448366 4.785091 7.936772 7.755881 2.581975 3.129362 9.307860 9.459453 2.533533 3.093517 10.337658 10.451943 1.774662 0.000000 4.008634 5.308774 7.896769 7.079839 8.554597 2.740686 3.059119 7.336574 6.084329 8.653175 4.758752 9.917011 3.536303 11.228649 2.197109 12.498471 1.109214 13.800675 2.113845 4.029775 4.582474 5.134574 6.421805 5.987722 6.780816 7.465175 7.403919 6.292236 6.224462 8.805731 8.748056 4.869450 4.948164 10.016299 9.962408 3.875512 3.776936 11.351672 11.300734 2.572649 2.441925 12.529012 12.576193 0.000000 4.889420 4.208700 7.184517 7.608165 8.461846 2.479385 3.257623 6.686217 5.277654 7.818265 4.255410 9.199342 2.811255 10.379156 2.205733 11.742511 1.105320 12.941675 2.136222 3.860092 4.866769 4.575493 5.976688 6.203521 6.670608 7.044362 6.808226 5.457606 5.153365 7.946290 7.730430 4.453236 4.791789 9.466700 9.283524 3.129665 2.577669 10.481030 10.311905 3.107373 2.579638 11.802853 11.951902 1.767832 0.000000 17.687492 14.289871 16.439700 19.500095 18.932116 15.289747 13.880190 7.362367 8.672903 6.100356 9.942476 4.781848 11.247314 3.540704 12.513337 2.205337 13.824487 1.105691 14.207925 15.971065 17.136913 15.666976 16.564217 17.967272 17.695971 7.471032 7.458752 8.799285 8.784621 6.271321 6.264295 10.008032 10.028626 4.941533 4.936361 11.349436 11.330047 3.821075 3.818847 12.592213 12.554796 2.530270 2.532021 14.690859 13.890907 0.000000 16.690692 13.021496 14.982281 18.298295 17.529018 14.257478 12.851375 6.726931 7.866587 5.320424 9.245924 4.284918 10.429389 2.844149 11.784995 2.198023 13.006713 1.106519 13.235765 14.826648 16.002289 14.411520 15.223416 16.744065 16.375978 6.852082 7.071056 7.795601 7.983927 5.207142 5.497668 9.493730 9.341487 4.474433 4.813432 10.380700 10.515641 2.618331 3.165516 11.867946 11.969875 3.108264 2.547654 13.941537 13.065843 1.787415 0.000000 16.920180 13.193057 15.401321 18.729513 18.047563 14.357952 13.158356 6.721457 7.857656 5.315694 9.236103 4.282704 10.415628 2.842100 11.770002 2.197953 12.982812 1.106615 13.382899 15.049638 16.286897 14.678531 15.592204 17.121745 16.794323 7.075594 6.838897 7.986921 7.773047 5.498195 5.196005 9.316889 9.501679 4.814629 4.470676 10.518184 10.348658 3.164238 2.614449 11.988444 11.823798 2.548661 3.108425 13.896405 12.926188 1.787528 1.785527 0.000000 0.2534732 0.0382216 0.0346362 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= 287 287 287 287 287 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 23436 NPrTT= 112217 LenC2= 14810 LenP2D= 42761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 2.09D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 282 282 282 282 282 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -3148.33561805393 -3148.03408000319 0.301538050741 -3148.68223287822 -0.648152875032 -3148.41148894097 0.270743937256 -3148.83626782000 -0.424778879030 -3148.86155449882 -0.025286678824 -3148.86668680398 -0.005132305163 -3148.86754429778 -0.000857493794 -3148.86761062666 -0.000066328879 -3148.86761664889 -0.000006022235 -3148.86800147739 -0.000384828503 -3148.86800544934 -0.000003971948 -3148.86800464748 0.000000801866 -3148.86800680514 -0.000002157660 -3148.86800703306 -0.000000227921 -3148.86800704219 -0.000000009134 -3148.86800704216 0.000000000035 -3148.86800704209 0.000000000065 -3148.86800704220 -0.000000000105 -3148.86800704 19 3.139786846319e+03 -1.321159997328e+04 4.037506181616e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361366 IEndB= 361366 NGot= 402653184 MDV= 402421691 LenX= 402421691 LenY= 402308354 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.39593568e-01 -5.87265587e-01 -5.16207225e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 17 17 17 17 17 8 8 6 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 1 1 1 1 1 0.007678443 -0.025980252 0.005041292 -0.024075521 0.002996028 -0.013605668 -0.008337237 0.025156939 -0.005104784 0.023135220 -0.003754380 0.013391757 0.014191295 0.020649234 0.008014130 0.008097590 0.005405700 -0.008259093 0.004654183 0.019345453 0.022712640 0.003730318 0.008834764 -0.006037086 -0.003439979 -0.008904588 0.005502114 -0.004404694 -0.008963671 0.006064417 0.004538139 0.007289006 -0.005896825 0.000426978 0.009189891 -0.004301445 -0.001574594 -0.007200530 0.004868587 -0.004773065 -0.002378040 0.002836226 0.002411475 0.003810006 0.002772903 0.001398608 -0.001798563 0.000017739 -0.003888851 0.002020215 -0.003317294 -0.002417680 0.001776625 0.000178543 -0.026975823 -0.041048434 -0.013117521 -0.003362670 -0.010270981 -0.008113368 0.006601032 0.011003063 0.002169237 0.008696290 0.008797376 0.003409380 -0.001337686 -0.003132360 -0.001100692 -0.001995676 -0.002492571 -0.001515799 -0.002421341 -0.003404117 -0.001396468 -0.000070623 -0.001347936 0.007708970 -0.003294304 -0.006800307 -0.002221731 0.003388988 0.006515430 0.002249697 -0.000120933 0.001513454 -0.007762400 0.003056124 0.006850973 0.002244667 0.000224701 0.001370583 -0.007736469 -0.003955042 -0.006792472 -0.002118871 0.000510249 -0.001346627 0.007580609 -0.000108377 -0.001502923 0.007973636 -0.002909174 -0.007233382 -0.002200306 0.003728807 0.005722834 0.002586314 -0.000620377 0.001050442 -0.008290320 0.003759040 0.007103370 0.001917491 0.000284393 0.001228677 -0.008183409 -0.000134119 -0.000269945 0.006346507 -0.002240835 -0.006100173 -0.002456433 -0.002168513 -0.008080112 -0.001232137 0.000511236 -0.001812000 0.008114282 0.005877173 -0.006349986 0.000231488 0.004332650 -0.000767352 -0.005510161 -0.007540909 0.001266732 0.001628169 0.001822240 0.007448385 0.001394155 -0.000887151 0.001386520 -0.007476667 0.041048434 0.008378304 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3148.88856748079 -3148.88869954851 -0.000132067717 -3148.88869842816 0.000001120355 -3148.88869993939 -0.000001511236 -3148.88924699003 -0.000547050638 -3148.88925116775 -0.000004177717 -3148.88924934434 0.000001823408 -3148.88925140686 -0.000002062519 -3148.88925147364 -0.000000066779 -3148.88925147532 -0.000000001687 -3148.88925147553 -0.000000000201 -3148.88925147553 -0.000000000007 -3148.88925148 12 3.138098803629e+03 -1.302273082972e+04 3.944183838456e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361366 IEndB= 361366 NGot= 402653184 MDV= 402421691 LenX= 402421691 LenY= 402308354 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.06582 0.14755 0.18688 1.17431 0.81422 0.72327 0.62279 0.86184 0.88574 0.90495 0.06025 0.14394 0.18385 1.17431 0.81422 0.72388 0.61780 0.86387 0.88437 0.90267 0.06617 0.14158 0.18380 1.17430 0.81423 0.72334 0.62178 0.86694 0.88616 0.90357 0.06984 0.14628 0.18150 1.17432 0.81423 0.72488 0.61187 0.86335 0.88357 0.90211 0.05450 0.14451 0.18014 1.17429 0.81425 0.72279 0.63353 0.84087 0.89841 0.91941 0.05380 0.15019 0.16755 1.17431 0.81428 0.72451 0.60696 0.85940 0.88416 0.90496 0.07517 0.13092 0.18183 1.17423 0.81415 0.72530 0.66741 0.88565 0.87899 0.92556 0.10720 0.15305 0.19316 1.17427 0.81436 0.72498 0.68415 0.89918 0.88748 0.91172 0.19727 0.17840 0.22470 1.17478 0.81387 0.81394 0.27991 0.76846 0.82291 0.80328 0.08229 0.11055 0.08506 1.17433 0.81399 0.76538 0.23208 0.84650 0.84750 0.86447 -0.09346 -0.21885 0.03470 1.17439 0.81393 0.73540 0.71234 0.90982 0.79087 0.86642 0.10331 0.00091 0.19720 1.17438 0.81392 0.73512 0.71475 0.81054 0.91627 0.84033 0.04871 0.07225 0.18093 1.17438 0.81395 0.73398 0.67426 0.90302 0.79590 0.86596 -0.00100 -0.03397 0.16025 1.17438 0.81396 0.73407 0.67350 0.81684 0.90774 0.84038 0.02156 -0.05892 0.16195 1.17438 0.81395 0.73241 0.70384 0.84251 0.85119 0.86858 0.01815 -0.04364 0.15812 0.51380 0.29122 0.51389 0.29441 0.51358 0.28834 0.51385 0.29431 0.51373 0.29250 0.51379 0.29494 0.51374 0.29830 0.51339 0.28734 0.51366 0.29611 0.51368 0.29770 0.51337 0.25951 0.51366 0.29709 0.51352 0.29804 0.51355 0.29919 0.51102 0.26848 0.51337 0.27719 0.51419 0.29145 0.51420 0.29072 0.50386 0.23645 0.50580 0.24092 0.51142 0.27358 0.51094 0.27908 0.51094 0.27962 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Cl Cl Cl Cl Cl O O C 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 H H H H H 0.054065 0.055559 0.061863 0.061809 0.067786 -0.289560 -0.178192 -0.384348 -0.386311 -0.382037 -0.375150 -0.372670 -0.387925 -0.353478 -0.375077 -0.356502 -0.524708 -0.696521 0.244958 0.733362 -0.304582 -0.307211 -0.086722 -0.085469 -0.119498 0.194976 0.191704 0.198081 0.191842 0.193767 0.191268 0.187953 0.199268 0.190227 0.188628 0.227125 0.189251 0.188441 0.187261 0.220505 0.209444 0.194353 0.195078 0.259687 0.253279 0.215003 0.209978 0.209443 0.00000 -6.20926493e-01 -7.76333636e-01 -5.04061669e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5782 -1.9732 -1.2812 2.8330 -190.8763 -179.2262 -187.2149 -0.0801 -1.0370 2.1728 -5.1039 6.5463 -1.4425 -0.0801 -1.0370 2.1728 -448.5494 -119.9599 -10.1007 -140.1019 -43.0721 -3.5801 -157.6995 -29.7172 -3.6676 -5.2980 -35324.4384 -4044.3170 -984.1442 -290.9635 -171.4239 -454.8632 195.7420 -192.0091 193.3437 -6566.9787 -5952.7308 -863.4216 98.8569 -52.5534 -152.6023 0 -3148.8892515 7.288E-9 1.162E-5 -3.7945917,4.8670221,-1.0724304,-0.0595438,-0.7709579,1.6154393 C01 [X(C18H23Cl5O2)] -0.6209265 -0.7763336 -0.5040617 @ 0.000010337 -0.000000046 -0.000008881 -0.000000821 -0.000000789 0.000007637 -0.000007062 0.000001823 0.000011989 -0.000004660 -0.000002552 0.000000274 -0.000004171 0.000003826 0.000007524 0.000012728 0.000071535 0.000004848 -0.000020611 -0.000017277 -0.000020375 -0.000001905 -0.000002672 -0.000003115 -0.000003033 -0.000004028 0.000003041 -0.000005835 -0.000003241 0.000006441 -0.000005102 -0.000000721 -0.000008485 0.000008230 -0.000004351 -0.000006762 -0.000008471 0.000003996 -0.000008937 -0.000000174 -0.000000419 0.000004274 -0.000007965 -0.000013625 -0.000011719 0.000000312 -0.000009559 -0.000003087 -0.000013093 -0.000029591 0.000005879 -0.000001315 0.000003275 0.000007450 0.000047457 0.000021243 0.000009104 -0.000005185 -0.000050732 0.000008833 -0.000005966 0.000016180 0.000000473 -0.000000864 0.000007650 -0.000014643 0.000015916 -0.000008585 0.000015214 -0.000005842 -0.000004210 0.000001992 -0.000009769 0.000000878 -0.000009910 0.000001157 -0.000006775 -0.000009129 0.000004009 0.000006091 0.000001052 -0.000001183 -0.000003745 -0.000001655 -0.000000044 0.000002360 0.000006979 -0.000002625 -0.000004651 0.000001244 -0.000000389 0.000002588 0.000008129 0.000005018 0.000007853 -0.000003432 0.000000063 -0.000002302 -0.000012188 -0.000000674 -0.000006626 -0.000006296 0.000002442 0.000004149 0.000002901 -0.000002247 -0.000004565 -0.000006535 0.000001140 0.000009798 0.000005431 -0.000002140 -0.000008959 0.000003427 -0.000002908 0.000001834 0.000013393 0.000000999 -0.000001987 0.000000072 0.000012835 0.000021045 -0.000000447 0.000002674 0.000003137 0.000007854 0.000002206 -0.000002280 -0.000004258 -0.000013782 0.000014416 -0.000014286 0.000003640 0.000009269 -0.000014942 0.000008108 -0.000005257 0.000000345 -0.000004371 -0.000012033 0.000009667 0.000002936 -0.000001370 0.000013615 425.4563999999998 AuxInfo=1/0/N:18,16,14,12,10,8,9,11,13,15,17,19,25,23,24,22,21,20,5,3,4,2,1,7,6/E:(14,15)(16,17)(20,21)(22,23)/CRV:12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.1/rA:48ClClClClClOO1CCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s6s7s17;s6;s1s20;s2s20;s3s22;s4s21;s5s23s24;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000062524 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C18H23Cl5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 425.4563999999998 0 1 AuxInfo=1/0/N:18,16,14,12,10,8,9,11,13,15,17,19,25,23,24,22,21,20,5,3,4,2,1,7,6/E:(14,15)(16,17)(20,21)(22,23)/CRV:12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.1/rA:48ClClClClClOO1CCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s6s7s17;s6;s1s20;s2s20;s3s22;s4s21;s5s23s24;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31620.inp" -scrdir="/scratch/" chk=000062524-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 000062524 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 35 35 35 35 35 16 16 12 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 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000142 0.000045 0.080020 0.024649 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.606897e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2791.5587740532 336 752 336 116 116 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 425.4563999999998 AuxInfo=1/0/N:18,16,14,12,10,8,9,11,13,15,17,19,25,23,24,22,21,20,5,3,4,2,1,7,6/E:(14,15)(16,17)(20,21)(22,23)/CRV:12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.1/rA:48ClClClClClOO1CCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s6s7s17;s6;s1s20;s2s20;s3s22;s4s21;s5s23s24;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.510463 0.000000 6.418904 3.240600 0.000000 3.240974 6.419310 5.571629 0.000000 5.579772 5.579898 3.218432 3.218242 0.000000 2.995170 2.999484 5.223850 5.221662 6.028938 0.000000 3.863469 3.769965 5.822510 5.887289 6.637697 2.352029 0.000000 10.488405 7.967561 10.657716 12.676983 12.735308 8.191911 6.828242 0.000000 9.150536 6.463314 9.255249 11.320084 11.350462 6.720164 5.519399 1.545302 0.000000 11.663577 8.536061 11.071125 13.657535 13.395493 9.219327 7.926091 1.545459 2.582274 0.000000 8.025955 6.253069 9.133372 10.443708 10.878587 5.828557 4.579517 2.580999 1.545356 3.964628 0.000000 13.001084 10.063290 12.539625 15.028374 14.817944 10.659770 9.257392 2.582329 3.965413 1.545482 5.163307 0.000000 6.698253 4.907215 7.888444 9.125984 9.579572 4.325775 3.395199 3.962766 2.579821 5.162071 1.544915 6.508708 0.000000 14.204744 10.833272 13.151439 16.075328 15.606886 11.756691 10.421379 3.966081 5.165447 2.583193 6.511043 1.545503 7.745199 0.000000 5.689089 5.313587 8.180385 8.433924 9.394559 3.782604 2.963640 5.152290 3.956952 6.501283 2.571337 7.734536 1.545692 9.067798 0.000000 15.538776 12.347430 14.640953 17.448797 17.042453 13.173243 11.754777 5.165105 6.512154 3.966567 7.746052 2.582787 9.075896 1.545986 10.317215 0.000000 4.425935 4.488487 7.275503 7.237872 8.303104 2.407687 2.488910 6.504388 5.162625 7.744626 3.957407 9.071972 2.583193 10.327530 1.543204 11.646613 0.000000 16.753189 13.229401 15.378964 18.532744 17.912857 14.303910 12.945951 6.507116 7.742187 5.159956 9.072321 3.961484 10.321895 2.576771 11.635620 1.544150 12.904056 0.000000 3.571491 3.541761 5.982631 6.002263 6.888484 1.451283 1.237223 7.013156 5.615004 8.141619 4.596016 9.520235 3.187491 10.697443 2.549308 12.060882 1.511925 13.257841 0.000000 2.764470 2.764736 4.103685 4.103934 4.624879 1.406131 2.775503 9.059688 7.591335 9.988492 6.830155 11.442426 5.376892 12.463304 4.976181 13.899169 3.727385 14.968569 2.452149 0.000000 1.796922 4.085728 4.622448 2.785032 4.101690 2.441029 3.484178 10.166839 8.748913 11.165938 7.871054 12.578673 6.470007 13.647596 5.841247 15.049965 4.574165 16.155342 3.335230 1.412572 0.000000 4.085587 1.796678 2.785018 4.623075 4.102236 2.443007 3.436816 9.094440 7.610393 9.830483 7.121013 11.320131 5.712277 12.198048 5.681117 13.674827 4.600288 14.632402 3.320019 1.412537 2.443372 0.000000 4.623014 2.801728 1.795999 4.111004 2.788442 3.733797 4.515209 10.227255 8.780239 10.880039 8.369516 12.353795 7.019833 13.157668 7.009590 14.631484 5.953872 15.525271 4.599094 2.450383 2.826454 1.412161 0.000000 2.801993 4.623356 4.110738 1.796063 2.788025 3.732618 4.552130 11.196136 9.788151 12.105747 9.019434 13.521799 7.652103 14.517819 7.140867 15.930167 5.933813 16.974818 4.610485 2.450675 1.412072 2.827018 2.454135 0.000000 4.114446 4.114413 2.791786 2.792110 1.796452 4.232813 4.984356 11.223253 9.801626 11.974205 9.240954 13.417229 7.890383 14.289127 7.648662 15.733420 6.517174 16.677433 5.125219 2.828430 2.446066 2.446462 1.416316 1.416284 0.000000 10.447432 8.306075 10.842361 12.579800 12.734478 8.377326 6.751949 1.110191 2.180256 2.180143 2.810982 2.813774 4.254081 4.256420 5.273451 5.287522 6.691481 6.691235 7.098793 9.182021 10.189895 9.273499 10.353884 11.186128 11.261013 0.000000 10.830169 8.594946 11.433175 13.217172 13.456933 8.570331 7.339109 1.110398 2.180308 2.179618 2.808348 2.807129 4.247803 4.249829 5.264520 5.277012 6.669428 6.681054 7.391908 9.559433 10.651501 9.704411 10.908571 11.763074 11.880090 1.776169 0.000000 8.944213 5.913952 8.492277 10.849283 10.653688 6.510780 5.176572 2.180579 1.109935 2.813551 2.179527 4.257394 2.810775 5.288982 4.250108 6.698103 5.296347 7.828333 5.444661 7.203848 8.367583 7.073286 8.140742 9.292651 9.190587 2.534944 3.096067 0.000000 9.392565 6.314025 9.234917 11.585419 11.509086 6.760699 5.925622 2.179699 1.110327 2.808991 2.180652 4.249677 2.805657 5.279197 4.244175 6.685901 5.273098 7.815071 5.825549 7.681931 8.927161 7.631277 8.836885 9.982427 9.941418 3.095478 2.536150 1.776198 0.000000 11.507696 8.133320 10.446454 13.275017 12.815279 9.073346 7.696034 2.180141 2.813688 1.110193 4.255612 2.180577 5.285912 2.813691 6.688379 4.257169 7.839578 5.280811 8.030261 9.702673 10.875049 9.426113 10.375937 11.713926 11.484474 2.533317 3.095284 2.588500 3.136011 0.000000 11.849356 8.418099 11.048543 13.872802 13.524509 9.243761 8.209297 2.180199 2.807999 1.110339 4.249760 2.179951 5.274516 2.810387 6.676145 4.252289 7.814294 5.274751 8.283351 10.052131 11.300781 9.841119 10.920188 12.257862 12.083289 3.095672 2.537278 3.133024 2.577112 1.775905 0.000000 8.473931 7.041124 10.032516 11.098720 11.720310 6.356582 5.316351 2.805095 2.179840 4.247873 1.110504 5.273653 2.181483 6.682433 2.796896 7.815122 4.230972 9.192236 5.162113 7.486836 8.494018 7.891238 9.195236 9.720033 10.034041 3.128476 2.574430 3.094998 2.538604 4.785595 4.440654 0.000000 7.963985 6.670266 9.339029 10.316470 10.868159 6.077654 4.455301 2.813671 2.179732 4.255740 1.109898 5.287939 2.178816 6.696307 2.799344 7.833624 4.250498 9.210189 4.716659 6.982375 7.891677 7.338975 8.514362 8.997694 9.277305 2.586985 3.137787 2.530703 3.095634 4.448486 4.787275 1.777179 0.000000 12.972710 10.338245 12.702178 14.951628 14.822620 10.807509 9.205862 2.812262 4.256186 2.180420 5.285031 1.110315 6.693719 2.180142 7.819312 2.812512 9.210963 4.251659 9.587935 11.544424 12.602263 11.469527 12.464043 13.518654 13.454094 2.586974 3.130760 4.453030 4.787061 2.535480 3.095731 5.454716 5.173941 0.000000 13.273887 10.562456 13.200902 15.482501 15.438432 10.948561 9.636509 2.809682 4.250211 2.180238 5.277242 1.110419 6.681988 2.179687 7.805633 2.808801 9.186487 4.248169 9.798241 11.837489 12.969083 11.811285 12.919165 13.990489 13.967016 3.136826 2.576798 4.788540 4.439320 3.096028 2.536156 5.151208 5.464674 1.776055 0.000000 6.407222 4.155533 6.976708 8.530251 8.740120 3.986844 2.796565 4.253146 2.810332 5.285190 2.177146 6.694084 1.108039 7.832351 2.181363 9.214265 2.833062 10.391185 2.869281 4.809500 5.939037 4.971096 6.198841 7.002738 7.113826 4.447902 4.784372 2.585204 3.131919 5.173682 5.458425 3.094015 2.527223 6.823654 7.039676 0.000000 7.031977 4.718724 7.873725 9.460772 9.775685 4.397088 4.029716 4.247607 2.807840 5.276728 2.179542 6.682284 1.110317 7.818540 2.182170 9.197723 2.803999 10.373408 3.553461 5.512886 6.717163 5.749481 7.099735 7.907360 8.072151 4.785512 4.436516 3.135929 2.575778 5.463345 5.152857 2.536361 3.094439 7.039951 6.799387 1.780528 0.000000 14.082166 10.523783 12.634673 15.756633 15.116549 11.647736 10.252421 4.257441 5.289380 2.814842 6.696726 2.181136 7.833138 1.110325 9.207723 2.180190 10.403979 2.803826 10.618011 12.240545 13.415748 11.879575 12.748851 14.197762 13.886208 4.451000 4.787770 5.177296 5.464691 2.588820 3.136724 7.040812 6.824732 2.535340 3.096069 7.762435 7.950575 0.000000 14.356237 10.739019 13.130792 16.257036 15.716100 11.774421 10.637007 4.253374 5.281050 2.811581 6.687610 2.181090 7.819482 1.110394 9.192890 2.179825 10.378646 2.802412 10.804348 12.512843 13.756611 12.205047 13.189267 14.643319 14.379039 4.789984 4.443749 5.464593 5.158665 3.136110 2.581579 6.805911 7.045249 3.096347 2.537087 7.949042 7.734353 1.775924 0.000000 5.584318 5.781264 8.389926 8.256836 9.362090 4.137727 2.748614 5.283063 4.251499 6.690988 2.810403 7.828805 2.179381 9.210680 1.106978 10.393710 2.175899 11.752791 2.742101 5.163291 5.849411 5.932258 7.161755 7.093424 7.672139 5.168841 5.460698 4.442581 4.784149 6.818158 7.037792 3.136622 2.581875 7.755762 7.946155 2.523809 3.095175 9.308191 9.464557 0.000000 6.314136 6.225884 9.176712 9.239213 10.362224 4.563101 4.012030 5.258421 4.237205 6.668326 2.793211 7.798310 2.180225 9.181556 1.107677 10.358558 2.161798 11.718956 3.474235 5.852004 6.664257 6.626347 7.982023 8.013894 8.595300 5.438545 5.134257 4.776852 4.432861 7.028018 6.791083 2.559862 3.115257 7.923866 7.710985 3.094654 2.540024 9.450760 9.270142 1.779536 0.000000 15.762166 12.751833 15.205683 17.835904 17.579158 13.402267 12.050260 5.277752 6.684213 4.249725 7.817322 2.808043 9.195516 2.178292 10.365268 1.109367 11.730460 2.182002 12.275950 14.220474 15.372125 14.078424 15.106283 16.324289 16.199246 5.462142 5.153609 7.042555 6.802614 4.786769 4.440620 7.727992 7.949206 3.133280 2.576819 9.462894 9.277532 3.093804 2.533643 10.477279 10.287716 0.000000 15.514310 12.571990 14.780311 17.382386 17.046446 13.292239 11.713540 5.282166 6.691832 4.252705 7.826328 2.808985 9.208257 2.178271 10.379663 1.109254 11.754049 2.182245 12.113514 13.982635 15.069116 13.798277 14.724397 15.927101 15.764607 5.168939 5.454036 6.823130 7.038250 4.448367 4.785092 7.936771 7.755881 2.581975 3.129362 9.307860 9.459453 2.533533 3.093517 10.337658 10.451943 1.774663 0.000000 4.008634 5.308773 7.896769 7.079839 8.554598 2.740686 3.059119 7.336575 6.084329 8.653175 4.758752 9.917011 3.536303 11.228649 2.197109 12.498472 1.109215 13.800676 2.113845 4.029774 4.582474 5.134574 6.421805 5.987721 6.780816 7.465175 7.403919 6.292236 6.224463 8.805731 8.748056 4.869450 4.948164 10.016299 9.962408 3.875512 3.776937 11.351673 11.300734 2.572650 2.441926 12.529012 12.576193 0.000000 4.889420 4.208700 7.184517 7.608166 8.461846 2.479385 3.257623 6.686217 5.277653 7.818265 4.255409 9.199341 2.811255 10.379155 2.205732 11.742511 1.105320 12.941674 2.136222 3.860091 4.866770 4.575493 5.976689 6.203520 6.670608 7.044361 6.808225 5.457606 5.153365 7.946289 7.730429 4.453236 4.791788 9.466700 9.283523 3.129664 2.577669 10.481030 10.311905 3.107373 2.579638 11.802853 11.951901 1.767832 0.000000 17.687492 14.289871 16.439699 19.500095 18.932116 15.289747 13.880189 7.362367 8.672903 6.100356 9.942475 4.781848 11.247314 3.540704 12.513336 2.205336 13.824486 1.105690 14.207925 15.971064 17.136912 15.666976 16.564217 17.967271 17.695970 7.471031 7.458751 8.799284 8.784620 6.271321 6.264295 10.008031 10.028626 4.941533 4.936360 11.349436 11.330046 3.821075 3.818847 12.592212 12.554796 2.530269 2.532021 14.690859 13.890906 0.000000 16.690692 13.021496 14.982281 18.298296 17.529018 14.257479 12.851375 6.726931 7.866587 5.320424 9.245924 4.284919 10.429389 2.844149 11.784995 2.198022 13.006713 1.106518 13.235765 14.826647 16.002289 14.411519 15.223417 16.744065 16.375977 6.852081 7.071056 7.795601 7.983927 5.207142 5.497668 9.493730 9.341487 4.474433 4.813432 10.380700 10.515640 2.618331 3.165516 11.867946 11.969875 3.108264 2.547655 13.941537 13.065842 1.787415 0.000000 16.920180 13.193057 15.401321 18.729514 18.047564 14.357952 13.158356 6.721457 7.857657 5.315694 9.236103 4.282705 10.415628 2.842101 11.770002 2.197954 12.982812 1.106615 13.382899 15.049638 16.286897 14.678531 15.592205 17.121745 16.794323 7.075594 6.838897 7.986921 7.773047 5.498196 5.196005 9.316889 9.501680 4.814630 4.470676 10.518185 10.348658 3.164239 2.614449 11.988445 11.823798 2.548662 3.108426 13.896405 12.926188 1.787528 1.785526 0.000000 C18H23Cl5O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 425.4563999999998 AuxInfo=1/0/N:18,16,14,12,10,8,9,11,13,15,17,19,25,23,24,22,21,20,5,3,4,2,1,7,6/E:(14,15)(16,17)(20,21)(22,23)/CRV:12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.1/rA:48ClClClClClOO1CCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s6s7s17;s6;s1s20;s2s20;s3s22;s4s21;s5s23s24;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2534732 0.0382216 0.0346362 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= 23436 NPrTT= 112217 LenC2= 14810 LenP2D= 42761. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 2.09D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 282 282 282 282 282 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -3148.39624813839 -3148.06515523262 0.331092905768 -3148.68904632010 -0.623891087474 -3148.40802188586 0.281024434236 -3148.85256333077 -0.444541444906 -3148.87938092551 -0.026817594742 -3148.88737633334 -0.007995407833 -3148.88866094135 -0.001284608008 -3148.88875583570 -0.000094894350 -3148.88876577368 -0.000009937977 -3148.88926164701 -0.000495873332 -3148.88926320576 -0.000001558750 -3148.88926477023 -0.000001564465 -3148.88926664317 -0.000001872946 -3148.88926718410 -0.000000540934 -3148.88926720892 -0.000000024816 -3148.88926720891 0.000000000015 -3148.88926720907 -0.000000000167 -3148.88926720901 0.000000000066 -3148.88926721 19 3.138098731955e+03 -1.302273054058e+04 3.944183767363e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361918 IEndB= 361918 NGot= 402653184 MDV= 402421139 LenX= 402421139 LenY= 402307802 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652364 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 520000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.55D-14 1.00D-09 XBig12= 4.30D+02 7.72D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.55D-14 1.00D-09 XBig12= 1.13D+02 2.18D+00. 144 vectors produced by pass 2 Test12= 2.55D-14 1.00D-09 XBig12= 1.36D+00 1.72D-01. 143 vectors produced by pass 3 Test12= 2.55D-14 1.00D-09 XBig12= 2.59D-03 4.68D-03. 81 vectors produced by pass 4 Test12= 2.55D-14 1.00D-09 XBig12= 9.88D-07 9.06D-05. 24 vectors produced by pass 5 Test12= 2.55D-14 1.00D-09 XBig12= 1.96D-10 9.80D-07. 3 vectors produced by pass 6 Test12= 2.55D-14 1.00D-09 XBig12= 3.52D-14 1.47D-08. 2 vectors produced by pass 7 Test12= 2.55D-14 1.00D-09 XBig12= 3.63D-16 3.30D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 685 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.282 -0.882 273.749 36.388 7.516 173.342 450.949 -3.217 491.872 84.877 12.755 326.610 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6175.100S Sat Jun 3 07:01:27 2017 -100.73959 -100.73918 -100.73827 -100.73824 -100.73815 -18.83824 -18.79299 -10.05756 -10.02199 -10.01727 -10.01648 -10.01640 -10.01348 -10.01337 -9.93115 -9.90699 -9.89355 -9.88947 -9.88638 -9.88514 -9.88483 -9.88373 -9.88308 -9.88257 -9.87692 -9.21831 -9.21789 -9.21709 -9.21704 -9.21696 -7.04486 -7.04445 -7.04372 -7.04367 -7.04359 -7.03015 -7.02973 -7.02932 -7.02892 -7.02890 -7.02889 -7.02881 -7.02798 -7.02795 -7.02787 -1.04170 -0.97439 -0.88511 -0.84678 -0.83046 -0.80622 -0.79433 -0.77475 -0.74818 -0.72754 -0.71380 -0.70133 -0.68940 -0.68247 -0.65395 -0.62495 -0.60018 -0.58517 -0.57181 -0.54845 -0.52800 -0.51800 -0.51656 -0.50874 -0.50584 -0.47836 -0.46971 -0.44422 -0.43755 -0.43543 -0.43190 -0.42847 -0.42036 -0.41203 -0.40740 -0.39887 -0.39391 -0.38070 -0.37801 -0.37567 -0.36882 -0.36422 -0.36132 -0.35645 -0.34009 -0.33733 -0.33564 -0.33195 -0.31795 -0.31530 -0.31440 -0.31157 -0.30969 -0.30947 -0.30344 -0.29688 -0.29505 -0.29196 -0.29079 -0.29008 -0.28791 -0.28186 -0.27857 -0.27462 -0.27311 -0.27189 -0.26910 -0.26173 -0.25304 -0.24366 -0.24329 -0.10701 -0.08837 -0.08774 -0.07348 -0.05056 -0.03571 -0.00812 0.01574 0.04052 0.06367 0.07673 0.08435 0.08633 0.09185 0.09955 0.10897 0.11533 0.12634 0.12981 0.13709 0.14050 0.14375 0.14644 0.14966 0.15646 0.16242 0.16541 0.16786 0.17368 0.17812 0.17992 0.18112 0.18399 0.18616 0.19334 0.19497 0.19865 0.19990 0.20392 0.20864 0.21339 0.21769 0.22553 0.22760 0.23147 0.23628 0.23924 0.24613 0.24753 0.25226 0.25939 0.26588 0.28124 0.29154 0.29404 0.30348 0.30635 0.30983 0.31036 0.31099 0.31485 0.31663 0.31832 0.32277 0.32983 0.33549 0.33646 0.34043 0.34566 0.34926 0.35127 0.35374 0.36872 0.37346 0.37940 0.38050 0.38481 0.39083 0.39982 0.40438 0.41351 0.42093 0.43690 0.44593 0.45651 0.46082 0.46263 0.47010 0.47891 0.48301 0.48524 0.48972 0.49461 0.50117 0.50232 0.51399 0.52134 0.52716 0.53144 0.54807 0.55470 0.55962 0.57113 0.58076 0.58843 0.60410 0.61432 0.63014 0.63874 0.64631 0.65477 0.65643 0.66563 0.69079 0.70097 0.70748 0.71191 0.72685 0.74458 0.77239 0.77347 0.78095 0.81007 0.81983 0.83162 0.84456 0.84909 0.86808 0.87992 0.89080 0.90863 0.91316 0.92159 0.93950 0.94675 0.95181 0.95585 0.96361 0.97359 0.98439 0.98642 0.99266 1.00193 1.00785 1.02246 1.02668 1.03501 1.04895 1.07500 1.08101 1.08619 1.10204 1.11731 1.12738 1.13109 1.13434 1.15419 1.16876 1.17527 1.17649 1.18123 1.18512 1.19763 1.20044 1.21348 1.24341 1.27781 1.30156 1.32279 1.34314 1.39602 1.46932 1.55515 1.68752 1.73454 5.80537 5.81498 5.83628 5.83695 5.84477 5.85752 5.86184 5.86998 5.87846 5.88015 5.88760 5.89500 5.89804 5.93085 5.98814 8.60468 8.79213 8.84652 8.90645 8.94124 22.19101 22.37103 22.48807 22.49616 22.49794 22.53846 22.57100 22.59536 22.60469 22.61664 22.62027 22.64165 22.65635 22.66955 22.68264 22.69177 22.69473 22.74632 41.51427 41.52696 217.48367 217.69702 217.75907 217.82708 217.85646 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Cl Cl Cl Cl Cl O O C 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 H H H H H 0.054077 0.055515 0.061838 0.061865 0.067806 -0.289511 -0.178197 -0.384341 -0.386316 -0.382037 -0.375138 -0.372670 -0.388033 -0.353460 -0.374916 -0.356514 -0.524731 -0.696515 0.244954 0.733054 -0.304447 -0.306917 -0.086676 -0.085640 -0.119556 0.194977 0.191696 0.198078 0.191848 0.193762 0.191272 0.187947 0.199267 0.190228 0.188620 0.227147 0.189276 0.188432 0.187261 0.220464 0.209419 0.194358 0.195088 0.259674 0.253282 0.214999 0.209975 0.209440 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 20 21 22 23 24 25 Cl Cl Cl Cl Cl O O C C C C C C C C C C C C C C C C C C 0.054077 0.055515 0.061838 0.061865 0.067806 -0.289511 -0.178197 0.002331 0.003610 0.002997 0.012076 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