Gaussian 09 GINC-KIMIK2031 CBGUSER 000184991 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 294.2001999999998 0 1 AuxInfo=1/0/N:16,12,13,11,9,23,21,22,19,20,10,8,7,15,14,17,18,5,6,4,1,2,3/E:(2,3)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:48O1O1O1NNNCCCCCCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;;s5s7;;s9;s9;s7;s7;s1s4s10;s4;s11;s2s5;s3s6s17;s15;s15;s19;s20;s21s22;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s5;s16;s16;s16;s6;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2471.inp" -scrdir="/scratch/" chk=000184991.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000184991 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 16 16 16 14 14 14 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 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 2 2 2 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 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 4 4 5 5 5 6 6 7 7 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 16 16 16 17 19 19 20 20 21 21 22 22 23 14 17 18 6 14 15 8 17 39 18 43 8 12 13 24 25 26 10 11 27 28 14 29 30 16 31 32 33 34 35 36 37 38 19 20 40 41 42 18 21 44 22 45 23 46 23 47 48 1.2086 1.2205 1.2188 1.4037 1.4569 1.4676 1.4825 1.3719 1.0222 1.3869 1.0335 1.5486 1.5313 1.532 1.1197 1.1125 1.1179 1.5338 1.5336 1.1099 1.1084 1.5057 1.1099 1.1154 1.5267 1.1077 1.1079 1.0957 1.0971 1.0949 1.0956 1.0964 1.0967 1.4028 1.4016 1.0965 1.0963 1.0957 1.5562 1.3962 1.0933 1.3982 1.0893 1.3999 1.0894 1.3985 1.0894 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 14 8 8 17 4 4 18 8 8 8 12 12 13 5 5 5 7 7 25 10 10 10 11 11 27 9 9 9 14 14 29 9 9 9 16 16 31 7 7 7 33 33 34 7 7 7 36 36 37 1 1 4 4 4 19 11 11 11 40 40 41 2 2 5 3 3 6 15 15 21 15 15 22 19 19 23 20 20 23 21 21 22 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 14 15 15 17 39 39 18 43 43 12 13 24 13 24 24 7 25 26 25 26 26 11 27 28 27 28 28 14 29 30 29 30 30 16 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 4 10 10 19 20 20 40 41 42 41 42 42 5 18 18 6 17 17 21 44 44 22 45 45 23 46 46 23 47 47 22 48 48 119.4376 114.0792 118.0889 121.419 117.4094 120.8613 124.0603 113.4988 121.4238 111.3777 108.9629 108.4456 110.8389 108.6438 108.4967 111.4466 108.5222 109.0986 110.8411 110.0265 106.7719 111.3324 109.7195 109.8441 110.3209 110.3256 105.1174 110.8757 110.1132 110.1482 111.1259 108.5948 105.8519 111.3681 110.0658 109.9795 109.6884 109.6607 105.933 112.0022 111.0145 112.0271 106.9354 107.7541 106.8186 112.0813 111.7248 111.0536 107.6501 107.044 107.017 116.56 126.2991 116.9847 121.3134 117.1725 121.5137 111.6299 111.68 111.2173 107.2514 107.4024 107.4225 125.2494 121.4478 113.2791 124.8942 122.5296 112.4852 118.8709 120.3231 120.8037 118.7641 120.4373 120.7919 120.277 119.7243 119.9977 120.349 119.6425 120.0081 120.2245 119.872 119.9028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 15 15 6 6 15 15 6 6 14 14 17 17 17 39 39 39 8 8 39 39 4 4 43 43 12 12 12 13 13 13 24 24 24 8 8 8 13 13 13 24 24 24 8 8 8 12 12 12 24 24 24 11 11 11 27 27 27 28 28 28 10 10 10 27 27 27 28 28 28 9 9 29 29 30 30 9 9 9 31 31 31 32 32 32 4 4 20 20 4 4 19 19 2 2 5 5 15 15 44 44 15 15 45 45 19 19 46 46 20 20 47 47 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 6 6 6 6 14 14 14 14 15 15 15 15 8 8 8 8 8 8 17 17 17 17 18 18 18 18 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 18 43 18 43 1 10 1 10 19 20 19 20 7 25 26 7 25 26 2 18 2 18 3 17 3 17 5 25 26 5 25 26 5 25 26 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 14 29 30 14 29 30 14 29 30 16 31 32 16 31 32 16 31 32 1 4 1 4 1 4 40 41 42 40 41 42 40 41 42 21 44 21 44 22 45 22 45 3 6 3 6 23 46 23 46 23 47 23 47 22 48 22 48 21 48 21 48 -68.3331 123.096 79.271 -89.2999 171.3092 -12.9448 24.982 -159.2721 -69.9327 110.3009 78.1369 -101.6294 -110.6973 126.9766 10.9966 62.9574 -59.3686 -175.3486 -4.013 177.7468 -177.45 4.3098 8.4348 -174.9718 176.1393 -7.2674 -68.8369 52.1436 170.0088 168.5849 -70.4347 47.4306 50.6655 171.6459 -70.4888 -57.8949 -177.3529 63.3207 63.5979 -55.8601 -175.1865 -177.2795 63.2625 -56.0639 61.1172 -59.8042 -179.2069 -61.7845 177.294 57.8914 179.0044 58.083 -61.3197 -176.9613 59.6405 -56.7327 -54.5475 -177.9458 65.681 60.5329 -62.8654 -179.2386 -179.7151 -57.8402 58.5043 58.2187 -179.9065 -63.5619 -57.487 64.3878 -179.2676 9.7338 -165.5438 132.5477 -42.7299 -111.415 73.3074 -59.9015 60.1617 -179.8401 178.0052 -61.9317 58.0665 62.0639 -177.8729 -57.8747 -179.9577 -0.5063 -0.2016 179.2498 179.8054 0.7365 0.0396 -179.0293 176.0539 -0.6321 -5.6306 177.6834 0.1109 179.7534 -179.3377 0.3048 0.2142 -179.5909 179.2797 -0.5253 0.1389 179.8264 -179.5025 0.1849 -0.3047 -179.9921 179.4996 -0.1878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 256 288 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= 17766 NPrTT= 89811 LenC2= 14557 LenP2D= 43944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 9.01D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00300 0.00317 0.00323 0.00329 0.00354 0.00410 0.00488 0.00622 0.00717 0.00884 0.00995 0.01233 0.01451 0.01696 0.01960 0.02023 0.02062 0.02098 0.02104 0.02110 0.02113 0.02123 0.02208 0.02411 0.02667 0.03209 0.03529 0.03540 0.03590 0.03674 0.04079 0.04135 0.04451 0.04657 0.04801 0.04836 0.04946 0.05310 0.05385 0.05420 0.05451 0.05491 0.05548 0.05564 0.05568 0.08237 0.08329 0.09386 0.09534 0.12128 0.12199 0.12583 0.12972 0.14262 0.15432 0.15703 0.15910 0.15986 0.15999 0.16000 0.16000 0.16000 0.16001 0.16006 0.16008 0.16015 0.16025 0.16068 0.16148 0.16477 0.17015 0.20623 0.21839 0.21865 0.21968 0.21991 0.22059 0.22253 0.22593 0.23157 0.24510 0.24712 0.24999 0.25060 0.25335 0.25694 0.26232 0.27065 0.27850 0.28985 0.29170 0.29272 0.29377 0.29749 0.31390 0.31601 0.31844 0.31996 0.32338 0.32501 0.32590 0.32763 0.32816 0.32847 0.32965 0.34011 0.34057 0.34073 0.34089 0.34126 0.34155 0.34170 0.34176 0.34243 0.34347 0.34571 0.34870 0.34882 0.34962 0.35131 0.37047 0.41281 0.41658 0.42186 0.42317 0.43913 0.44722 0.45529 0.45783 0.46267 0.47569 0.48667 0.50946 0.63572 0.82339 0.95054 0.98114 RFO step: Lambda=-1.17110153D-08. 1 2 0.00094149 0.00000040 0.00000023 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 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 2.38121 2.40930 2.39027 2.65479 2.69943 2.74300 2.77897 2.57686 1.93991 2.60453 1.94739 2.93682 2.92110 2.92143 2.09502 2.09274 2.08749 2.91442 2.91913 2.08964 2.09259 2.88991 2.09313 2.09557 2.91776 2.09720 2.09674 2.09337 2.08822 2.08956 2.09256 2.08957 2.08799 2.68434 2.68657 2.09026 2.09058 2.08908 2.92328 2.66557 2.06578 2.66654 2.05827 2.66911 2.07032 2.67003 2.07053 2.06938 2.06084 2.02007 2.20176 2.14741 2.11453 2.02102 2.16494 2.07766 2.03672 1.95162 1.90407 1.87196 1.94136 1.89773 1.89499 1.98452 1.89432 1.86922 1.91102 1.91007 1.89238 1.95494 1.90584 1.91318 1.92091 1.91642 1.84955 1.95545 1.92807 1.91341 1.91983 1.88924 1.85470 1.96391 1.91298 1.90819 1.90974 1.91014 1.85574 1.93491 1.93168 1.95275 1.87721 1.88974 1.87472 1.93608 1.94702 1.93222 1.88563 1.87806 1.88231 2.10955 2.14326 2.03037 2.07462 2.12424 2.08390 1.93628 1.93707 1.94605 1.87743 1.88227 1.88201 2.20763 2.11633 1.95913 2.21197 2.14642 1.92463 2.09874 2.10331 2.08111 2.08632 2.09376 2.10280 2.10493 2.07958 2.09867 2.11634 2.07200 2.09485 2.07614 2.10271 2.10434 -1.32152 1.91767 1.78783 -1.25617 3.08886 -0.05707 -0.01677 3.12050 -0.26316 2.84672 2.84320 -0.33010 -1.68943 2.46247 0.42276 1.42827 -0.70301 -2.74272 -0.01961 3.13697 -3.13850 0.01809 0.08541 -3.07543 3.13151 -0.02934 -1.06842 1.05360 3.12560 3.05992 -1.10125 0.97075 1.01055 3.13258 -1.07861 -1.07031 3.13130 1.04115 1.06334 -1.01824 -3.10839 -3.13398 1.06763 -1.02252 1.08482 -1.01831 -3.11460 -1.07611 3.10395 1.00765 3.11958 1.01644 -1.07985 -3.09302 1.04306 -0.99515 -0.96068 -3.10779 1.13719 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0.00008 -0.00006 0.00002 0.00003 0.00000 0.00002 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00005 -0.00003 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00004 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00005 -0.00002 -0.00004 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00016 -0.00058 -0.00029 -0.00071 0.00009 0.00007 0.00024 0.00021 0.00135 0.00145 0.00120 0.00130 0.00063 0.00058 0.00060 0.00043 0.00038 0.00039 0.00000 -0.00007 0.00019 0.00012 -0.00020 -0.00019 0.00021 0.00022 -0.00020 -0.00019 -0.00019 -0.00020 -0.00019 -0.00019 -0.00019 -0.00018 -0.00018 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00006 0.00004 0.00006 0.00005 0.00004 0.00005 0.00005 0.00003 0.00005 -0.00007 -0.00003 -0.00001 -0.00008 -0.00005 -0.00002 -0.00008 -0.00005 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00069 -0.00066 -0.00072 -0.00070 -0.00073 -0.00070 0.00003 0.00004 0.00004 0.00003 0.00004 0.00003 0.00003 0.00004 0.00004 0.00016 0.00017 0.00006 0.00008 -0.00014 -0.00009 -0.00004 0.00001 0.00002 0.00000 0.00008 0.00007 -0.00006 -0.00009 -0.00007 -0.00010 0.00002 -0.00001 -0.00003 -0.00006 0.00003 -0.00002 0.00006 0.00001 -0.00001 0.00004 0.00001 0.00006 2.38122 2.40928 2.39025 2.65480 2.69941 2.74301 2.77896 2.57685 1.93991 2.60454 1.94739 2.93684 2.92109 2.92142 2.09502 2.09273 2.08749 2.91442 2.91914 2.08964 2.09258 2.88994 2.09315 2.09554 2.91776 2.09720 2.09674 2.09336 2.08823 2.08955 2.09255 2.08957 2.08799 2.68435 2.68659 2.09026 2.09058 2.08908 2.92328 2.66555 2.06578 2.66654 2.05826 2.66912 2.07032 2.67002 2.07053 2.06938 2.06075 2.02008 2.20184 2.14735 2.11455 2.02105 2.16495 2.07767 2.03673 1.95161 1.90410 1.87195 1.94135 1.89775 1.89497 1.98452 1.89430 1.86923 1.91106 1.91004 1.89237 1.95493 1.90585 1.91321 1.92091 1.91642 1.84954 1.95545 1.92805 1.91342 1.91981 1.88928 1.85468 1.96390 1.91299 1.90819 1.90974 1.91014 1.85574 1.93491 1.93168 1.95277 1.87720 1.88974 1.87471 1.93610 1.94702 1.93221 1.88563 1.87806 1.88230 2.10960 2.14324 2.03034 2.07459 2.12427 2.08390 1.93629 1.93708 1.94604 1.87743 1.88227 1.88201 2.20762 2.11633 1.95914 2.21197 2.14642 1.92463 2.09874 2.10333 2.08109 2.08630 2.09375 2.10283 2.10494 2.07957 2.09867 2.11636 2.07198 2.09485 2.07612 2.10273 2.10434 -1.32168 1.91709 1.78754 -1.25687 3.08895 -0.05700 -0.01653 3.12071 -0.26181 2.84817 2.84440 -0.32880 -1.68880 2.46305 0.42336 1.42870 -0.70263 -2.74233 -0.01961 3.13690 -3.13830 0.01821 0.08521 -3.07562 3.13172 -0.02912 -1.06862 1.05342 3.12541 3.05972 -1.10143 0.97057 1.01036 3.13240 -1.07879 -1.07033 3.13128 1.04114 1.06334 -1.01823 -3.10837 -3.13399 1.06762 -1.02252 1.08488 -1.01827 -3.11455 -1.07605 3.10399 1.00771 3.11963 1.01648 -1.07980 -3.09309 1.04302 -0.99516 -0.96075 -3.10783 1.13717 1.05832 -1.08876 -3.12694 3.14149 -1.01252 1.01520 1.01778 -3.13623 -1.10851 -1.01175 1.11743 -3.13804 0.18869 -2.94845 2.34042 -0.79673 -1.92324 1.22281 -1.04392 1.04236 3.14092 3.10825 -1.08865 1.00990 1.08126 -3.11564 -1.01708 3.11011 -0.03837 -0.00062 3.13409 -3.11127 0.05663 -0.00145 -3.11674 3.13500 0.01179 -0.02062 3.13935 0.00107 3.13925 -3.13372 0.00445 0.00314 -3.13801 3.11828 -0.02287 0.00056 3.14038 -3.13758 0.00224 -0.00268 3.14068 3.13847 -0.00136 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.004979 0.000942 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.958489e-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 4 4 5 5 5 6 6 7 7 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 16 16 16 17 19 19 20 20 21 21 22 22 23 14 17 18 6 14 15 8 17 39 18 43 8 12 13 24 25 26 10 11 27 28 14 29 30 16 31 32 33 34 35 36 37 38 19 20 40 41 42 18 21 44 22 45 23 46 23 47 48 1.2601 1.2749 1.2649 1.4049 1.4285 1.4515 1.4706 1.3636 1.0266 1.3783 1.0305 1.5541 1.5458 1.546 1.1086 1.1074 1.1047 1.5422 1.5447 1.1058 1.1074 1.5293 1.1076 1.1089 1.544 1.1098 1.1095 1.1078 1.105 1.1057 1.1073 1.1058 1.1049 1.4205 1.4217 1.1061 1.1063 1.1055 1.5469 1.4106 1.0932 1.4111 1.0892 1.4124 1.0956 1.4129 1.0957 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 14 8 8 17 4 4 18 8 8 8 12 12 13 5 5 5 7 7 25 10 10 10 11 11 27 9 9 9 14 14 29 9 9 9 16 16 31 7 7 7 33 33 34 7 7 7 36 36 37 1 1 4 4 4 19 11 11 11 40 40 41 2 2 5 3 3 6 15 15 21 15 15 22 19 19 23 20 20 23 21 21 22 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 14 15 15 17 39 39 18 43 43 12 13 24 13 24 24 7 25 26 25 26 26 11 27 28 27 28 28 14 29 30 29 30 30 16 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 4 10 10 19 20 20 40 41 42 41 42 42 5 18 18 6 17 17 21 44 44 22 45 45 23 46 46 23 47 47 22 48 48 118.0777 115.7415 126.1515 123.0375 121.1538 115.7957 124.0422 119.041 116.6955 111.8197 109.0954 107.2554 111.2319 108.7318 108.5748 113.7045 108.5363 107.0982 109.4933 109.4388 108.4251 112.01 109.1967 109.6174 110.0601 109.8027 105.9717 112.0389 110.4704 109.6302 109.9982 108.2456 106.2663 112.5235 109.6057 109.3314 109.42 109.4429 106.3259 110.8622 110.6771 111.8843 107.5562 108.274 107.4138 110.9294 111.556 110.7081 108.0387 107.6049 107.8482 120.8681 122.7996 116.3319 118.8669 121.7099 119.3985 110.9409 110.9861 111.5002 107.5689 107.8463 107.8313 126.4878 121.2568 112.2498 126.7363 122.981 110.2733 120.2491 120.5108 119.2389 119.5374 119.9636 120.4817 120.6036 119.1514 120.2447 121.2572 118.7168 120.026 118.9539 120.4765 120.5695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 15 15 6 6 15 15 6 6 14 14 17 17 17 39 39 39 8 8 39 39 4 4 43 43 12 12 12 13 13 13 24 24 24 8 8 8 13 13 13 24 24 24 8 8 8 12 12 12 24 24 24 11 11 11 27 27 27 28 28 28 10 10 10 27 27 27 28 28 28 9 9 29 29 30 30 9 9 9 31 31 31 32 32 32 4 4 20 20 4 4 19 19 2 2 5 5 15 15 44 44 15 15 45 45 19 19 46 46 20 20 47 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 6 6 6 6 14 14 14 14 15 15 15 15 8 8 8 8 8 8 17 17 17 17 18 18 18 18 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 18 43 18 43 1 10 1 10 19 20 19 20 7 25 26 7 25 26 2 18 2 18 3 17 3 17 5 25 26 5 25 26 5 25 26 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 14 29 30 14 29 30 14 29 30 16 31 32 16 31 32 16 31 32 1 4 1 4 1 4 40 41 42 40 41 42 40 41 42 21 44 21 44 22 45 22 45 3 6 3 6 23 46 23 46 23 47 23 47 22 48 22 48 21 48 21 -75.7173 109.8744 102.4354 -71.973 176.9784 -3.2697 -0.9607 178.7912 -15.0781 163.1052 162.9033 -18.9135 -96.7972 141.0889 24.2223 81.8341 -40.2797 -157.1463 -1.1234 179.7353 -179.8225 1.0362 4.8938 -176.2094 179.4222 -1.6809 -61.2159 60.3671 179.0837 175.3203 -63.0967 55.6199 57.9004 179.4834 -61.8 -61.3241 179.41 59.6535 60.9248 -58.3411 -178.0976 -179.5636 61.1705 -58.586 62.1558 -58.3448 -178.4536 -61.6564 177.843 57.7342 178.7386 58.238 -61.8708 -177.2169 59.7628 -57.018 -55.0427 -178.063 65.1562 60.6418 -62.3785 -179.1593 179.9948 -58.0124 58.1673 58.3148 -179.6924 -63.5127 -57.9697 64.0231 -179.7972 10.8506 -168.896 134.1373 -45.6093 -110.1517 70.1017 -59.8142 59.7207 179.9591 178.0879 -62.3772 57.8612 61.95 -178.5151 -58.2767 178.1871 -2.2082 -0.039 179.5658 -178.2547 3.2498 -0.0808 -178.5764 179.6214 0.6753 -1.1862 179.8677 0.0647 179.8707 -179.5451 0.2609 0.1787 -179.7947 178.6663 -1.3071 0.0301 179.9317 -179.7738 0.1278 -0.1529 179.9456 179.8202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.2001999999998 AuxInfo=1/0/N:16,12,13,11,9,23,21,22,19,20,10,8,7,15,14,17,18,5,6,4,1,2,3/E:(2,3)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:48O1O1O1NNNCCCCCCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;;s5s7;;s9;s9;s7;s7;s1s4s10;s4;s11;s2s5;s3s6s17;s15;s15;s19;s20;s21s22;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s5;s16;s16;s16;s6;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.223845 0.000000 4.134861 3.519680 0.000000 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4.606712 1.396163 2.809687 0.000000 4.428779 6.668784 5.696610 3.733701 7.464698 4.591219 9.929811 8.702947 7.063103 6.083195 8.491974 10.416293 11.121444 4.639793 2.409449 9.556220 6.497731 5.428809 2.807827 1.398170 2.426250 0.000000 4.880281 6.961887 5.546234 4.246371 7.348760 4.996148 9.853409 8.598280 7.528482 6.519362 8.929428 10.171717 11.084510 5.100982 2.779358 10.012454 6.595742 5.510446 2.424831 2.426268 1.399895 1.398537 0.000000 8.183755 3.637511 4.744697 6.685798 2.674340 5.427765 1.119652 2.179259 7.254600 6.183521 6.904564 2.166748 2.165419 7.023686 7.637793 8.269369 3.335188 4.448650 7.691854 8.750595 8.858086 9.786494 9.834555 0.000000 8.710583 3.665338 4.731493 6.869480 2.117390 5.608470 2.204947 1.112476 8.755809 7.397130 8.881644 2.749150 2.852359 7.658475 7.260511 10.350368 3.236800 4.478319 6.943603 8.293478 7.737757 8.961809 8.710097 3.110984 0.000000 8.309948 2.433745 4.770650 6.324507 2.128868 4.940738 2.198567 1.117889 8.193613 6.814081 8.281634 3.504974 2.654241 7.167473 6.931415 9.775982 2.574822 4.112038 6.967946 7.829561 7.900642 8.666782 8.697983 2.590491 1.790253 0.000000 2.646225 7.030899 4.748529 4.145375 7.071752 4.850316 8.560673 8.397360 1.109943 2.175612 2.183139 8.608863 9.971959 2.709783 5.084196 2.770045 6.425783 5.132357 5.511722 5.951837 6.681019 7.044905 7.365753 7.848097 9.153854 8.783789 0.000000 2.834412 6.841274 5.402112 4.043100 7.428404 4.732875 8.872879 8.667546 1.108422 2.176074 2.182054 9.204857 10.163212 2.758432 5.171773 2.763720 6.532999 5.389226 5.998671 5.751856 7.190309 6.987287 7.623873 8.051514 9.534916 8.839957 1.761330 0.000000 3.202393 4.341410 3.612467 2.714971 5.097677 2.669363 6.552506 6.254375 2.180647 1.109923 2.781957 7.099837 7.792967 2.168804 4.170074 4.196576 4.114960 3.234738 5.003541 5.004226 6.361032 6.362656 6.941078 5.759589 7.168578 6.337588 3.098141 2.536548 0.000000 3.075452 4.621792 2.520774 2.894326 4.536270 2.883456 6.084144 5.845135 2.185188 1.115370 2.761497 6.265707 7.503885 2.140609 4.093977 4.186945 3.925229 2.778490 4.435529 5.270216 5.808720 6.463962 6.691474 5.429315 6.627163 6.234145 2.557832 3.103263 1.775469 0.000000 4.819800 6.335328 5.472479 5.157117 6.731361 5.159559 7.488937 7.691233 2.178190 2.765855 1.107694 7.831532 8.635559 4.178787 6.550684 2.167338 6.065970 5.397974 7.250661 7.379422 8.604500 8.713129 9.257406 6.507006 8.680667 7.884980 3.101238 2.551801 2.552614 3.078021 0.000000 4.710862 6.550850 4.834058 5.242638 6.345092 5.275289 7.126831 7.395846 2.177279 2.769910 1.107950 7.130114 8.420816 4.149243 6.485305 2.167175 5.960429 5.149482 6.855710 7.539841 8.185430 8.762099 9.047963 6.264797 8.269950 7.833328 2.545885 3.099351 3.119499 2.532182 1.768712 0.000000 9.599291 5.524830 5.552332 8.183878 3.485990 7.049836 2.191489 2.799292 9.117094 8.027266 8.919168 1.095674 2.823594 8.590194 8.728342 10.226011 4.824860 5.738103 8.275724 9.953750 9.159440 10.689857 10.330231 3.098285 2.547647 3.776594 9.398150 10.064814 7.950653 7.049394 8.829736 8.069621 0.000000 9.637202 5.847036 5.901737 8.415756 4.080865 7.300119 2.180277 3.503669 8.642150 7.747698 8.161476 1.097133 2.748221 8.593981 9.211331 9.360258 5.220430 6.072225 8.933723 10.466989 9.989077 11.372139 11.156384 2.531291 3.762946 4.347049 8.998927 9.601844 7.601654 6.777993 7.996965 7.270326 1.761967 0.000000 8.124936 4.897415 4.263454 6.937819 2.821461 5.915048 2.191214 2.842149 7.443240 6.452463 7.206985 1.094908 3.487327 7.134066 7.628788 8.488966 4.005628 4.600029 7.252799 8.927825 8.290915 9.780081 9.497289 2.498588 3.120112 3.891716 7.699003 8.427290 6.458167 5.430880 7.189509 6.327661 1.769450 1.760021 0.000000 10.747478 5.323765 6.887597 8.985288 4.204329 7.645928 2.193052 2.779890 10.217418 9.021774 9.973579 2.810403 1.095642 9.613229 9.620476 11.347258 5.209289 6.593220 9.451924 10.643918 10.347611 11.440708 11.303880 3.098358 2.681652 2.971223 10.741204 11.009978 8.623945 8.242456 9.597742 9.298916 2.670538 3.119320 3.837582 0.000000 10.166054 4.466799 6.688143 8.354793 4.074566 6.972576 2.189184 2.764182 9.474304 8.298323 9.183366 3.487228 1.096372 8.978127 9.160372 10.559647 4.677075 6.148190 9.251714 10.086563 10.262528 11.017896 11.097808 2.505855 3.248365 2.446365 10.148796 10.154035 7.715694 7.674049 8.644553 8.650437 3.839693 3.756680 4.345968 1.769434 0.000000 10.692321 5.635823 7.088161 9.124576 4.660013 7.815305 2.181018 3.477241 9.707905 8.691412 9.217109 2.764613 1.096662 9.533346 9.986641 10.485926 5.532125 6.817838 9.951746 11.058113 11.008451 12.012503 11.989474 2.517069 3.848013 3.689056 10.296603 10.505359 8.233623 7.923542 8.764672 8.524296 3.165824 2.535641 3.758926 1.762800 1.763080 0.000000 6.505781 3.205248 2.406111 4.993655 1.022174 3.935422 2.838783 2.153587 6.508645 5.216197 6.729937 2.885227 4.281562 5.507819 5.507511 8.172171 2.089379 2.572598 5.139686 6.755905 6.157606 7.550424 7.291418 3.052969 2.506108 3.037626 6.777319 7.372258 5.235389 4.329255 6.732333 6.083009 3.227512 3.875185 2.311174 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11.453682 10.975254 12.447979 12.246731 2.528171 3.800657 3.739134 10.227903 10.225884 7.968678 7.945362 8.370249 8.381404 3.153569 2.577949 3.806619 1.785256 1.786747 0.000000 6.522685 3.224417 2.279797 4.868711 1.026557 3.801509 3.056078 2.185943 6.339378 5.041401 6.508045 3.085230 4.437384 5.427121 5.687410 7.979382 2.032629 2.449317 5.443556 7.040577 6.629056 7.979606 7.818465 3.389119 2.450861 3.001379 6.675409 7.183496 4.962642 4.190665 6.441888 5.874800 3.309375 4.117369 2.538033 4.630180 4.889574 5.218922 0.000000 5.201858 8.640011 6.903207 6.614278 8.582278 7.025703 9.412149 9.681091 2.833244 4.264652 2.197333 8.917336 10.817022 5.263294 7.820396 1.106119 8.117096 7.172259 9.040157 8.016817 10.249386 9.364681 10.406524 8.776200 10.423796 10.227646 2.621262 3.160333 4.815884 4.452294 3.106836 2.544672 9.704985 8.943681 7.944022 11.531633 11.289662 10.862027 8.272346 0.000000 5.309377 8.394150 7.365167 6.567979 8.793163 6.929192 9.515594 9.818022 2.833275 4.265047 2.198032 9.272870 10.841354 5.286633 7.778429 1.106288 8.130769 7.327061 9.026134 7.940112 10.228794 9.290957 10.359098 8.717375 10.691739 10.198017 3.166138 2.613905 4.471903 4.791293 2.548010 3.107456 10.184927 9.266301 8.400189 11.677689 11.166079 10.857397 8.687502 1.784971 0.000000 6.292173 8.473103 7.351204 7.256101 8.492202 7.365757 8.859682 9.383911 3.533498 4.757454 2.203919 8.397106 10.133659 6.053952 8.594596 1.105494 8.084737 7.445864 9.717705 8.978250 11.015017 10.372306 11.322275 8.121692 10.202494 9.899099 3.825430 3.819458 4.941194 4.906310 2.526258 2.529112 9.283777 8.234240 7.552256 10.932147 10.595121 10.021597 8.316653 1.787488 1.787454 0.000000 4.263255 2.201720 3.238834 2.107398 3.784484 1.030516 5.653465 4.859679 4.822292 3.367072 5.612987 6.391865 6.864093 3.132966 2.867230 7.073449 2.435921 2.058571 3.026738 4.113699 4.321959 5.132886 5.234290 5.143387 5.682796 4.663266 5.476151 5.039985 2.825366 3.574118 5.317226 5.739441 7.074901 7.127453 5.859523 7.512321 6.709750 7.563839 4.231482 7.572909 7.255665 7.742696 0.000000 4.841869 3.662277 3.406632 2.696783 4.388671 2.421052 6.780073 5.512997 6.442188 4.976643 7.490425 7.423393 7.922430 4.095082 2.188507 8.916327 3.456136 2.805963 1.093165 3.449775 2.165884 3.907676 3.435355 6.666353 5.910293 5.342999 6.720962 6.744036 4.932615 4.942799 7.476830 7.460549 7.769290 8.381362 6.898726 8.255426 7.791091 8.834510 4.554256 9.163408 9.174956 9.691805 2.618152 0.000000 2.155696 6.681512 5.352082 2.744803 7.553031 4.104837 9.762155 8.919938 4.851318 4.246216 6.374524 10.075739 11.141056 2.764314 2.180425 7.269913 6.470132 5.151670 3.442122 1.089191 3.918031 2.176400 3.446601 9.330052 9.522072 8.943295 4.771646 4.625190 4.694109 4.886798 6.702557 6.804448 10.643396 10.804119 9.235356 11.684174 11.137666 11.819190 7.481213 7.267411 7.166835 8.320702 4.538788 4.353894 0.000000 6.309077 5.878439 5.682184 4.638539 6.638567 4.787970 8.994093 7.597467 8.467125 7.126619 9.685373 9.695582 9.983349 5.947694 3.441508 11.019601 5.829408 5.264770 2.166910 3.924529 1.095567 3.431868 2.180383 8.968401 7.809734 7.296285 8.613259 8.615223 7.163822 7.208106 9.733166 9.735165 9.914068 10.701648 9.232401 10.196152 9.742406 10.968868 6.774067 11.179984 11.175590 11.883446 4.854674 2.478197 5.013515 0.000000 4.592936 8.107333 7.027060 4.668314 9.047430 5.823125 11.411690 10.337623 7.339426 6.644176 8.860275 11.852358 12.688425 5.129643 3.433879 9.746842 7.992540 6.811622 3.910259 2.162720 3.430440 1.095677 2.178571 11.092608 10.802826 10.227529 7.207993 7.089495 7.006274 7.177201 9.159540 9.251870 12.299157 12.692046 11.091467 13.126189 12.577393 13.488928 9.008037 9.699877 9.606461 10.805447 6.105518 5.003327 2.490224 4.343956 0.000000 6.241023 7.816660 7.180201 5.391048 8.706780 6.105405 11.118010 9.820075 8.854328 7.806368 10.278146 11.719088 12.222874 6.363902 3.940301 11.396490 7.768478 6.881012 3.445377 3.452491 2.182446 2.183878 1.095068 10.969918 10.115988 9.575986 8.836720 8.781503 8.010886 8.122847 10.458612 10.507014 12.015596 12.675645 11.116683 12.515310 12.009790 13.151512 8.748415 11.434043 11.385375 12.385749 6.253099 4.338649 4.350587 2.519665 2.518129 0.000000 0.2524643 0.1437672 0.0964888 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= 267 267 267 267 267 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 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= 17766 NPrTT= 89811 LenC2= 14497 LenP2D= 43773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.59D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 264 264 264 264 264 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1050.75118207735 -1050.39957526181 0.351606815540 -1051.16913321731 -0.769557955500 -1051.28176548444 -0.112632267126 -1051.35834372763 -0.076578243193 -1051.37448463484 -0.016140907213 -1051.37598240939 -0.001497774546 -1051.37628544390 -0.000303034511 -1051.37630969618 -0.000024252274 -1051.37621585930 0.000093836875 -1051.37621479052 0.000001068778 -1051.37621656079 -0.000001770264 -1051.37621655934 0.000000001452 -1051.37621669436 -0.000000135025 -1051.37621669826 -0.000000003897 -1051.37621669844 -0.000000000179 -1051.37621669850 -0.000000000065 -1051.37621669853 -0.000000000026 -1051.37621670 18 1.047048302613e+03 -6.267994685573e+03 2.261331147665e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188556. IVT= 257206 IEndB= 257206 NGot= 939524096 MDV= 165429421 LenX= 165429421 LenY= 165350580 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.36507204e+00 -9.20402398e-01 -6.16783804e-02 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 8 8 8 7 7 7 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 1 1 -0.055297901 0.036577413 -0.028649534 -0.001973748 -0.018440197 0.069533069 0.002180891 0.020635432 -0.066635566 0.004529127 0.007055139 -0.018143813 0.008130176 -0.006227222 0.002835068 0.003961337 -0.009713252 0.015706576 -0.001155985 0.000326604 0.004789752 -0.005720836 -0.000095973 0.004339228 -0.001823799 0.000354254 -0.002400784 0.009366461 0.001389375 0.000148277 0.000715081 -0.000995740 0.000294366 0.001759351 0.004302562 -0.001730051 0.003945709 0.001527811 0.003473267 0.038292925 -0.046283041 0.030951627 0.003112310 0.010602810 0.014727052 0.003762992 0.004668220 0.000239553 -0.005180462 0.016547932 -0.060666857 0.003721062 -0.017145392 0.060346572 0.009462761 0.003485231 -0.004530937 0.000248890 0.001449220 0.001900348 0.000186117 -0.004472610 -0.008470216 -0.009662709 -0.002562337 0.006716655 -0.007426251 -0.005938956 -0.004503396 -0.000879254 -0.006454286 -0.002553022 0.002201114 0.002652373 0.000389829 -0.002839581 0.006088834 -0.007795724 0.001865952 -0.000906618 0.001451430 0.001167443 -0.000278795 0.000597210 -0.001956405 -0.001480587 -0.001490992 -0.003245731 0.001616800 0.002501160 -0.000170352 -0.000542437 0.001331560 -0.000106772 -0.000756030 -0.001143003 0.000373260 -0.007301666 -0.002583923 0.004432101 0.003236397 0.000244428 -0.005232978 0.004616603 -0.003769900 -0.000040489 -0.006321676 -0.004321945 -0.002199450 -0.001195972 0.005762048 0.004892353 0.003375793 -0.000749717 -0.006591330 0.002682374 0.000588116 -0.002521444 0.000593538 -0.005800796 -0.004170711 0.001292379 0.004802549 0.005714788 0.003871153 0.000677561 0.009623039 -0.000316796 -0.007908460 0.000205732 0.001318550 0.000471446 0.001265517 0.002162259 0.002675206 0.000372213 -0.001428772 -0.003934302 -0.003704436 -0.001037124 0.002077066 -0.003588075 -0.002533578 -0.001788082 0.069533069 0.014582024 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1051.39879355867 -1051.39880744976 -0.000013891090 -1051.39880728341 0.000000166355 -1051.39880751121 -0.000000227803 -1051.39880753448 -0.000000023272 -1051.39880754057 -0.000000006087 -1051.39880754082 -0.000000000252 -1051.39880754086 -0.000000000045 -1051.39880754082 0.000000000040 -1051.39880754 9 1.046176126559e+03 -6.241550151299e+03 2.248305599406e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188556. IVT= 257206 IEndB= 257206 NGot= 939524096 MDV= 165429421 LenX= 165429421 LenY= 165350580 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13251 0.85918 0.97319 0.86635 1.13551 1.22513 1.01986 0.28712 0.37621 0.36766 1.13252 0.85919 0.97216 0.86154 1.24306 1.10413 1.02824 0.44086 0.38955 0.23718 1.13253 0.85915 0.97493 0.86141 1.24376 1.09549 1.03425 0.42341 0.37049 0.22844 1.15922 0.83098 0.81975 0.75777 0.89361 0.95176 1.20741 0.10439 0.08109 0.39721 1.15916 0.83114 0.82768 0.70341 1.00519 1.08812 1.01843 0.17658 0.34668 0.17305 1.15913 0.83116 0.82218 0.73522 0.95032 1.11478 1.03385 0.15868 0.35423 0.21367 1.17436 0.81420 0.72866 0.52952 0.84874 0.86740 0.88652 0.01753 0.06913 0.10030 1.17433 0.81422 0.73393 0.63761 0.81444 0.86735 0.95102 0.04142 0.12213 0.21562 1.17429 0.81423 0.72385 0.62247 0.88481 0.84205 0.93217 0.08353 0.05685 0.21749 1.17423 0.81412 0.72236 0.66470 0.86966 0.89119 0.92762 0.14655 0.09689 0.20264 1.17430 0.81428 0.72359 0.61009 0.87341 0.86282 0.91416 0.13586 0.05709 0.18024 1.17426 0.81435 0.72472 0.69312 0.91376 0.90258 0.88724 0.23239 0.18855 0.17234 1.17426 0.81434 0.72451 0.69594 0.89070 0.89791 0.91487 0.18086 0.18535 0.21409 1.17462 0.81399 0.79498 0.26340 0.90510 0.81666 0.73257 0.05992 0.05596 0.15921 1.17442 0.81408 0.76690 0.31574 0.84821 0.89696 0.81784 -0.13204 -0.13505 0.20118 1.17426 0.81436 0.72493 0.68588 0.91707 0.86476 0.91814 0.22609 0.13617 0.23297 1.17451 0.81412 0.78905 0.26704 0.85381 0.80071 0.84644 0.13218 0.15621 0.06219 1.17452 0.81398 0.79217 0.27304 0.85607 0.79493 0.84186 0.13061 0.15188 0.06361 1.17434 0.81408 0.74962 0.53856 0.94492 0.89874 0.78428 0.14759 0.06316 0.24618 1.17436 0.81407 0.75356 0.55132 0.88837 0.96994 0.76467 0.02126 0.17700 0.23354 1.17442 0.81413 0.75556 0.52715 0.91139 0.93420 0.75880 -0.04261 0.14392 0.24216 1.17442 0.81412 0.75596 0.53379 0.93623 0.91310 0.75371 0.12250 -0.02232 0.23963 1.17441 0.81418 0.75486 0.52974 0.92669 0.91539 0.76490 0.08615 0.03984 0.24280 0.51508 0.25639 0.51260 0.26874 0.50950 0.24234 0.51100 0.26589 0.51242 0.28457 0.50850 0.26248 0.50569 0.22965 0.51433 0.29597 0.51389 0.29403 0.50942 0.28646 0.51033 0.26384 0.51141 0.26916 0.50956 0.28586 0.51060 0.26730 0.51011 0.26854 0.48190 0.17008 0.51060 0.27509 0.51067 0.27809 0.51141 0.27397 0.47288 0.15769 0.51560 0.24294 0.50720 0.19096 0.51585 0.25739 0.51555 0.25674 0.51560 0.25421 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 O O O N N N 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 H H -0.242719 -0.268420 -0.223837 -0.203198 -0.329436 -0.373229 -0.036356 -0.372073 -0.351746 -0.509954 -0.345832 -0.703308 -0.692827 0.223589 0.431780 -0.694623 0.103721 0.107311 -0.361480 -0.348095 -0.219109 -0.221141 -0.248944 0.228536 0.218654 0.248159 0.223117 0.203008 0.229026 0.264662 0.189697 0.192085 0.204115 0.225827 0.219429 0.204572 0.222099 0.221349 0.348022 0.214313 0.211239 0.214627 0.369431 0.241460 0.301840 0.226761 0.227707 0.230193 0.00000 1.54393231e+00 -8.89474738e-01 2.61698350e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9243 -2.2608 0.6652 4.5775 -120.2071 -135.8419 -145.6900 3.7759 -5.7540 8.6828 13.7059 -1.9289 -11.7770 3.7759 -5.7540 8.6828 -44.3878 -105.4277 -47.6334 -4.4015 -86.6030 -28.0705 -13.5760 -14.0525 -28.5463 1.7330 -8294.5454 -5448.4523 -588.1251 378.8593 -104.1783 470.6915 -225.9272 -174.1555 -245.4051 -2359.3662 -1683.8726 -1010.1847 -14.1255 -61.8077 101.5464 0 -1051.3988075 5.045E-9 8.111E-6 10.1900308,-1.4341137,-8.7559171,2.8073152,-4.2779718,6.4554298 C01[X(C17H25N3O3)] 1.5439323 -0.8894747 0.2616983 @ 0.000007929 -0.000014475 0.000013038 0.000003833 0.000006295 -0.000016205 0.000004637 -0.000009340 0.000009242 -0.000015169 0.000027335 0.000008473 -0.000010778 -0.000000294 -0.000007576 0.000020821 -0.000019388 -0.000024485 0.000003007 -0.000005144 0.000004688 -0.000007082 0.000010175 0.000001858 0.000000416 0.000008039 0.000005829 0.000008638 -0.000017679 -0.000014639 0.000005193 -0.000002418 0.000001344 -0.000005606 -0.000011772 -0.000001265 -0.000006659 0.000002113 -0.000009199 -0.000018146 0.000013181 -0.000017149 0.000002870 0.000000366 -0.000001710 -0.000000350 -0.000002564 0.000000318 0.000011989 -0.000015718 0.000006620 -0.000021003 0.000010875 0.000006221 -0.000016664 -0.000008084 -0.000006816 -0.000007114 0.000001049 0.000005497 0.000014757 0.000016356 0.000006797 0.000011375 -0.000004533 -0.000011824 -0.000017165 0.000004116 0.000004705 -0.000001610 -0.000004808 0.000000821 -0.000007376 -0.000003884 0.000000050 0.000001513 -0.000004607 -0.000001646 0.000000316 0.000001685 -0.000001187 0.000002901 0.000002357 -0.000003603 0.000003681 0.000001579 0.000008770 -0.000003281 -0.000001032 0.000010549 0.000002934 0.000000513 0.000000103 0.000003107 -0.000000686 0.000000797 -0.000001197 -0.000001226 0.000003101 0.000000210 -0.000002005 0.000000169 0.000004477 -0.000002323 0.000000626 -0.000001537 -0.000001894 0.000003924 0.000000006 -0.000004581 0.000001870 -0.000002686 -0.000003889 0.000000324 0.000002447 0.000001756 0.000005492 0.000005007 -0.000000122 0.000003164 0.000005496 0.000000591 -0.000000714 0.000002766 -0.000002121 0.000000096 0.000005238 0.000009175 0.000004449 0.000003103 -0.000002034 0.000006508 0.000001970 0.000008169 -0.000003841 0.000003321 0.000003419 -0.000006972 -0.000001216 0.000009193 0.000005938 0.000000681 0.000008286 -0.000002553 294.2001999999998 AuxInfo=1/0/N:16,12,13,11,9,23,21,22,19,20,10,8,7,15,14,17,18,5,6,4,1,2,3/E:(2,3)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:48O1O1O1NNNCCCCCCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;;s5s7;;s9;s9;s7;s7;s1s4s10;s4;s11;s2s5;s3s6s17;s15;s15;s19;s20;s21s22;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s5;s16;s16;s16;s6;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000184991 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C17H25N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.2001999999998 0 1 AuxInfo=1/0/N:16,12,13,11,9,23,21,22,19,20,10,8,7,15,14,17,18,5,6,4,1,2,3/E:(2,3)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:48O1O1O1NNNCCCCCCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;;s5s7;;s9;s9;s7;s7;s1s4s10;s4;s11;s2s5;s3s6s17;s15;s15;s19;s20;s21s22;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s5;s16;s16;s16;s6;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23564.inp" -scrdir="/scratch/" chk=000184991-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000184991 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 16 16 16 14 14 14 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 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 2 2 2 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 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| 0.000183 0.000043 0.101740 0.024981 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.309072e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1895.6696338925 280 652 280 86 86 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 0 294.2001999999998 AuxInfo=1/0/N:16,12,13,11,9,23,21,22,19,20,10,8,7,15,14,17,18,5,6,4,1,2,3/E:(2,3)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:48O1O1O1NNNCCCCCCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;;s5s7;;s9;s9;s7;s7;s1s4s10;s4;s11;s2s5;s3s6s17;s15;s15;s19;s20;s21s22;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s5;s16;s16;s16;s6;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.212126 0.000000 4.340968 3.608209 0.000000 2.339950 4.084264 2.926606 0.000000 6.721079 2.356392 2.759247 4.857111 0.000000 3.587560 2.693728 2.363261 1.404853 3.603277 0.000000 8.711563 3.749575 5.031221 7.017634 2.532853 5.704226 0.000000 8.131343 2.930955 4.223373 6.214660 1.470565 4.888095 1.554099 0.000000 2.824641 6.179864 4.695046 3.845903 6.503525 4.296029 7.795160 7.731007 0.000000 2.452391 4.751611 3.342096 2.513405 5.141969 2.772136 6.690758 6.426625 1.542247 0.000000 4.353117 6.523338 5.307585 5.066779 6.658393 5.180726 7.465526 7.709551 1.544738 2.559378 0.000000 8.784237 4.808657 5.020835 7.381238 3.067426 6.213388 1.545778 2.567189 7.663118 6.723825 7.188248 0.000000 10.185989 4.778038 6.504450 8.402268 3.859574 7.044075 1.545953 2.525303 9.254132 8.162652 8.860316 2.551516 0.000000 1.260081 4.987641 3.363534 1.428475 5.543832 2.429656 7.490978 6.926356 2.547001 1.529276 3.921604 7.641066 8.950376 0.000000 2.932725 4.817680 3.798709 1.451534 5.669386 2.419060 7.992111 6.984228 5.104364 3.904405 6.431122 8.444016 9.302249 2.567854 0.000000 5.251256 8.045536 6.755466 6.386747 8.168864 6.650241 8.843301 9.187757 2.568553 3.940047 1.544012 8.464189 10.196033 5.115042 7.671431 0.000000 5.782718 1.274945 2.474509 3.758417 1.363618 2.402107 3.431519 2.491692 5.756423 4.299486 6.103308 4.152663 4.715630 4.567450 4.589074 7.646221 0.000000 4.363968 2.462760 1.264878 2.457855 2.418656 1.378260 4.692296 3.829916 4.699896 3.190914 5.330352 5.047694 6.101432 3.209039 3.396350 6.849187 1.546932 0.000000 4.310325 4.528279 3.943172 2.472978 5.349920 2.767196 7.747851 6.541012 6.308223 4.961808 7.520858 8.331168 8.937415 3.808051 1.420494 8.855615 4.355061 3.459675 0.000000 2.834811 6.174673 5.022971 2.509471 7.069909 3.725997 9.375541 8.399955 5.452907 4.569496 6.922491 9.780916 10.701444 3.066657 1.421671 7.967997 5.989371 4.748010 2.453894 0.000000 5.279572 5.705490 5.226069 3.770447 6.538191 4.167603 8.939813 7.638786 7.547367 6.278591 8.832220 9.568360 10.044986 5.007939 2.454841 10.112862 5.613882 4.823117 1.410560 2.829021 0.000000 4.168455 7.071090 6.071920 3.789278 7.993470 4.848505 10.369638 9.266138 6.851902 5.972854 8.330726 10.842338 11.628873 4.470489 2.447497 9.350073 6.946054 5.806066 2.814631 1.411073 2.433826 0.000000 5.235143 6.887873 6.173966 4.296038 7.781071 5.042131 10.191991 8.947538 7.793718 6.717634 9.201360 10.763592 11.348602 5.288089 2.845234 10.345676 6.804734 5.854395 2.452183 2.460993 1.412430 1.412919 0.000000 8.233561 3.333174 4.982228 6.604270 2.745964 5.292606 1.108637 2.160197 7.138728 6.094833 6.752475 2.172367 2.170473 6.996001 7.673119 8.116925 3.230710 4.470710 7.565878 9.017428 8.817167 10.079020 10.006372 0.000000 8.788376 3.854196 4.642642 6.878829 2.103429 5.619427 2.188663 1.107430 8.533508 7.221401 8.541543 2.812235 2.783127 7.631585 7.531475 10.006976 3.295718 4.463975 6.964468 8.943766 7.959085 9.722939 9.301852 3.081393 0.000000 8.362483 2.537829 4.736301 6.286461 2.082796 4.907784 2.185896 1.104653 8.105798 6.743289 8.165839 3.516410 2.719059 7.139752 6.944791 9.666029 2.581765 4.083576 6.391267 8.359212 7.410612 9.147419 8.745607 2.495763 1.794425 0.000000 2.638805 6.898709 4.859079 4.142372 6.986093 4.799728 8.421502 8.287896 1.105791 2.173204 2.186505 8.153799 9.923362 2.748170 5.255238 2.807928 6.331134 5.111469 6.500433 5.450815 7.664878 6.801959 7.807288 7.867263 8.995679 8.741414 0.000000 2.849231 6.597282 5.495343 4.076347 7.246246 4.665860 8.539491 8.450658 1.107351 2.179795 2.184367 8.540280 9.953180 2.799476 5.200794 2.801834 6.354298 5.330687 6.488727 5.345641 7.645176 6.708095 7.751912 7.805676 9.306671 8.712264 1.767164 0.000000 3.232993 4.077462 3.621863 2.705239 4.846408 2.551591 6.190234 5.997449 2.190938 1.107635 2.814930 6.422950 7.584448 2.173505 4.114783 4.251977 3.877033 3.101166 5.034605 4.908635 6.380111 6.279454 6.923083 5.470450 6.901539 6.187634 3.097141 2.541174 0.000000 3.090052 4.558329 2.574305 2.851492 4.446286 2.823770 6.006239 5.758562 2.181133 1.108925 2.780641 5.871335 7.525364 2.151815 4.233508 4.223734 3.846797 2.729097 5.096994 5.073834 6.452514 6.431207 7.036320 5.535415 6.470489 6.226505 2.540864 3.096131 1.773320 0.000000 4.850426 6.053240 5.489334 5.179318 6.428835 5.076513 7.006784 7.349186 2.183651 2.789134 1.109791 6.888693 8.317108 4.226837 6.579809 2.180614 5.814275 5.281180 7.587543 7.172526 8.925588 8.576726 9.375641 6.179844 8.266881 7.710274 3.101161 2.545348 2.587544 3.099580 0.000000 4.728093 6.389253 4.854738 5.234496 6.140718 5.205301 6.870588 7.169040 2.179922 2.785974 1.109547 6.409450 8.290028 4.193861 6.625466 2.180727 5.796304 5.064924 7.601111 7.252367 8.945653 8.651458 9.423584 6.266554 7.921828 7.751757 2.540710 3.097503 3.141305 2.546177 1.776234 0.000000 9.415867 5.461964 5.404109 7.979557 3.454805 6.837470 2.199131 2.838958 8.475964 7.499791 8.067479 1.107761 2.819388 8.307280 8.939289 9.334598 4.717930 5.576683 8.711800 10.287533 9.873535 11.275420 11.105308 3.101673 2.632220 3.836712 8.874628 9.395094 7.289467 6.580525 7.855152 7.229783 0.000000 9.390433 5.571870 5.890068 8.129676 4.071862 6.986220 2.194731 3.528699 7.968958 7.193550 7.288492 1.105041 2.794756 8.260731 9.277810 8.444499 5.029495 5.900440 9.258526 10.584037 10.532284 11.703714 11.696628 2.525391 3.824722 4.358117 8.496011 8.833730 6.852750 6.376949 6.928591 6.498741 1.785144 0.000000 7.842187 4.599782 4.169876 6.599050 2.768107 5.541878 2.210495 2.840356 6.708940 5.808290 6.274432 1.105747 3.524785 6.743976 7.715311 7.557737 3.752087 4.350490 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11.453682 10.975253 12.447978 12.246731 2.528171 3.800657 3.739134 10.227903 10.225884 7.968678 7.945362 8.370249 8.381404 3.153569 2.577949 3.806620 1.785256 1.786747 0.000000 6.522685 3.224417 2.279796 4.868710 1.026558 3.801510 3.056079 2.185943 6.339378 5.041400 6.508044 3.085230 4.437384 5.427121 5.687410 7.979381 2.032630 2.449317 5.443556 7.040576 6.629056 7.979605 7.818465 3.389119 2.450862 3.001379 6.675409 7.183497 4.962642 4.190665 6.441888 5.874800 3.309374 4.117369 2.538033 4.630180 4.889575 5.218922 0.000000 5.201858 8.640011 6.903207 6.614277 8.582279 7.025703 9.412150 9.681091 2.833245 4.264653 2.197333 8.917336 10.817022 5.263294 7.820396 1.106119 8.117096 7.172259 9.040157 8.016818 10.249387 9.364681 10.406524 8.776200 10.423797 10.227646 2.621262 3.160332 4.815884 4.452294 3.106836 2.544672 9.704985 8.943681 7.944022 11.531633 11.289662 10.862027 8.272346 0.000000 5.309377 8.394149 7.365166 6.567978 8.793164 6.929193 9.515595 9.818022 2.833275 4.265048 2.198032 9.272870 10.841355 5.286633 7.778429 1.106288 8.130769 7.327060 9.026134 7.940112 10.228794 9.290957 10.359098 8.717376 10.691740 10.198017 3.166138 2.613905 4.471903 4.791293 2.548010 3.107457 10.184928 9.266302 8.400188 11.677690 11.166079 10.857397 8.687502 1.784970 0.000000 6.292173 8.473102 7.351203 7.256101 8.492203 7.365758 8.859683 9.383911 3.533498 4.757454 2.203919 8.397106 10.133659 6.053953 8.594596 1.105494 8.084738 7.445864 9.717705 8.978250 11.015018 10.372306 11.322275 8.121692 10.202494 9.899098 3.825431 3.819458 4.941194 4.906310 2.526258 2.529113 9.283778 8.234240 7.552256 10.932148 10.595121 10.021596 8.316653 1.787488 1.787454 0.000000 4.263255 2.201720 3.238834 2.107398 3.784485 1.030515 5.653465 4.859679 4.822292 3.367072 5.612988 6.391865 6.864093 3.132966 2.867229 7.073448 2.435922 2.058571 3.026737 4.113698 4.321958 5.132885 5.234290 5.143387 5.682797 4.663266 5.476151 5.039985 2.825366 3.574119 5.317227 5.739442 7.074901 7.127454 5.859523 7.512322 6.709751 7.563839 4.231483 7.572909 7.255665 7.742696 0.000000 4.841869 3.662277 3.406632 2.696783 4.388671 2.421052 6.780073 5.512996 6.442188 4.976643 7.490425 7.423393 7.922430 4.095081 2.188507 8.916326 3.456136 2.805964 1.093164 3.449775 2.165883 3.907675 3.435355 6.666353 5.910293 5.342999 6.720961 6.744037 4.932615 4.942799 7.476831 7.460549 7.769290 8.381362 6.898726 8.255427 7.791092 8.834510 4.554256 9.163408 9.174956 9.691805 2.618152 0.000000 2.155696 6.681511 5.352082 2.744803 7.553031 4.104837 9.762155 8.919937 4.851317 4.246216 6.374524 10.075738 11.141056 2.764314 2.180425 7.269912 6.470132 5.151670 3.442123 1.089191 3.918031 2.176400 3.446601 9.330052 9.522072 8.943295 4.771646 4.625190 4.694109 4.886798 6.702557 6.804448 10.643395 10.804119 9.235355 11.684174 11.137666 11.819189 7.481213 7.267410 7.166835 8.320702 4.538787 4.353893 0.000000 6.309077 5.878439 5.682184 4.638540 6.638567 4.787970 8.994093 7.597467 8.467125 7.126620 9.685374 9.695582 9.983349 5.947694 3.441509 11.019601 5.829408 5.264770 2.166911 3.924529 1.095568 3.431868 2.180383 8.968400 7.809735 7.296285 8.613260 8.615224 7.163823 7.208106 9.733167 9.735166 9.914068 10.701649 9.232401 10.196152 9.742406 10.968868 6.774067 11.179984 11.175590 11.883447 4.854674 2.478197 5.013516 0.000000 4.592936 8.107333 7.027059 4.668314 9.047429 5.823125 11.411690 10.337622 7.339426 6.644176 8.860275 11.852357 12.688424 5.129643 3.433878 9.746842 7.992539 6.811622 3.910259 2.162720 3.430440 1.095677 2.178570 11.092607 10.802826 10.227528 7.207992 7.089495 7.006274 7.177201 9.159540 9.251870 12.299157 12.692046 11.091466 13.126188 12.577392 13.488928 9.008036 9.699877 9.606460 10.805447 6.105517 5.003326 2.490224 4.343956 0.000000 6.241024 7.816660 7.180202 5.391049 8.706780 6.105405 11.118010 9.820075 8.854328 7.806369 10.278147 11.719088 12.222873 6.363902 3.940302 11.396490 7.768478 6.881013 3.445378 3.452491 2.182446 2.183878 1.095069 10.969918 10.115988 9.575986 8.836721 8.781503 8.010887 8.122848 10.458613 10.507015 12.015596 12.675645 11.116683 12.515310 12.009790 13.151512 8.748415 11.434044 11.385375 12.385750 6.253099 4.338649 4.350588 2.519665 2.518130 0.000000 C17H25N3O3 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 0 294.2001999999998 AuxInfo=1/0/N:16,12,13,11,9,23,21,22,19,20,10,8,7,15,14,17,18,5,6,4,1,2,3/E:(2,3)(7,8)(9,10)/CRV:6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,21.1,22.1,23.1/rA:48O1O1O1NNNCCCCCCCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;;s5s7;;s9;s9;s7;s7;s1s4s10;s4;s11;s2s5;s3s6s17;s15;s15;s19;s20;s21s22;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s5;s16;s16;s16;s6;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2524644 0.1437672 0.0964888 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= 17766 NPrTT= 89811 LenC2= 14497 LenP2D= 43773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.59D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 264 264 264 264 264 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1050.74320979262 -1049.95543758248 0.787772210141 -1050.91383720927 -0.958399626795 -1051.34436539539 -0.430528186117 -1051.35222606028 -0.007860664892 -1051.39552383378 -0.043297773502 -1051.39787497297 -0.002351139181 -1051.39854562674 -0.000670653778 -1051.39864253157 -0.000096904829 -1051.39866319291 -0.000020661336 -1051.39872632672 -0.000063133812 -1051.39872346878 0.000002857944 -1051.39872722548 -0.000003756707 -1051.39872720409 0.000000021394 -1051.39872729745 -0.000000093357 -1051.39872731011 -0.000000012658 -1051.39872731067 -0.000000000567 -1051.39872731067 -0.000000000002 -1051.39872731076 -0.000000000085 -1051.39872731 19 1.046176406767e+03 -6.241550518459e+03 2.248305750490e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189024. IVT= 257674 IEndB= 257674 NGot= 939524096 MDV= 165428953 LenX= 165428953 LenY= 165350112 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523332 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784945460. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 4.01D+02 1.09D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 1.78D+02 2.77D+00. 144 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 7.55D-01 7.87D-02. 144 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 2.56D-04 1.39D-03. 83 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 2.12D-08 1.40D-05. 6 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 2.25D-12 1.44D-07. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 7.19D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 668 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.303 -12.944 240.220 -5.132 4.166 146.623 439.085 7.971 390.775 -22.354 17.307 304.053 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4679.900S 2017-10-11T05:42:27.000+02:00 -18.77286 -18.76285 -18.74834 -14.08862 -14.08525 -14.05125 -10.03336 -10.02606 -10.01506 -9.96005 -9.94773 -9.91954 -9.91176 -9.91052 -9.90809 -9.90752 -9.90583 -9.90312 -9.89552 -9.89500 -9.89048 -9.88850 -9.87881 -1.00180 -0.97198 -0.96185 -0.93425 -0.87036 -0.80805 -0.77028 -0.74113 -0.72616 -0.69093 -0.67933 -0.66773 -0.65874 -0.62755 -0.61942 -0.59430 -0.56337 -0.55823 -0.55329 -0.54038 -0.52343 -0.51769 -0.50889 -0.49657 -0.44699 -0.44249 -0.43976 -0.42747 -0.42380 -0.41867 -0.40654 -0.40346 -0.40043 -0.38882 -0.38799 -0.37687 -0.37461 -0.37235 -0.36852 -0.36432 -0.35655 -0.35097 -0.34709 -0.34127 -0.33028 -0.32601 -0.32241 -0.31280 -0.30690 -0.30589 -0.30430 -0.29842 -0.29323 -0.28605 -0.28051 -0.27482 -0.27325 -0.26268 -0.23844 -0.22875 -0.22032 -0.21265 -0.20039 -0.10009 -0.05583 -0.03939 -0.01503 0.01663 0.04460 0.05425 0.07415 0.08081 0.08507 0.09271 0.09490 0.09964 0.10151 0.10382 0.11072 0.11829 0.12120 0.13083 0.13405 0.13641 0.13855 0.14034 0.14472 0.14818 0.15147 0.15526 0.16352 0.16831 0.17392 0.17421 0.18131 0.18223 0.18523 0.18685 0.19395 0.19695 0.19976 0.20400 0.21238 0.21642 0.22041 0.22686 0.23751 0.24033 0.24373 0.25157 0.25549 0.26146 0.26419 0.27056 0.27797 0.27907 0.28001 0.28302 0.28901 0.29303 0.29579 0.29822 0.30474 0.31387 0.31617 0.32081 0.32386 0.33002 0.33901 0.34192 0.34839 0.35397 0.35693 0.36192 0.36643 0.37435 0.37803 0.38115 0.38540 0.39707 0.40074 0.40929 0.41093 0.42104 0.42641 0.42817 0.43249 0.44329 0.45144 0.46048 0.46195 0.46879 0.47645 0.48157 0.48951 0.49445 0.50191 0.51228 0.52089 0.52667 0.54560 0.55938 0.57303 0.58418 0.59744 0.61007 0.61856 0.63063 0.65023 0.67021 0.67629 0.68211 0.69371 0.71099 0.71734 0.73299 0.74223 0.76496 0.79961 0.81066 0.81146 0.82842 0.83656 0.84557 0.86305 0.86954 0.88909 0.90364 0.90616 0.91252 0.92574 0.93559 0.94814 0.95521 0.96063 0.96677 0.97916 0.98598 0.99664 1.00681 1.02344 1.02980 1.03795 1.04884 1.05285 1.07057 1.07500 1.08521 1.10559 1.10859 1.11000 1.12155 1.13058 1.13875 1.14187 1.16297 1.17446 1.20376 1.21654 1.22690 1.23133 1.25795 1.30467 1.30583 1.32973 1.36357 1.38582 1.44470 1.47392 1.48895 1.53040 1.64747 1.69197 1.75901 22.29206 22.34160 22.43051 22.47441 22.52725 22.54903 22.55610 22.55943 22.59406 22.61430 22.62011 22.63284 22.65006 22.66445 22.68185 22.68578 22.77202 31.43628 31.46950 31.51823 41.52142 41.54183 41.55964 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 O O O N N N 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 H H -0.242605 -0.268476 -0.223867 -0.203169 -0.329486 -0.373329 -0.036187 -0.372047 -0.351746 -0.509922 -0.345856 -0.703427 -0.692875 0.223328 0.431977 -0.694610 0.103933 0.107411 -0.361473 -0.348320 -0.219098 -0.221096 -0.249005 0.228496 0.218639 0.248105 0.223109 0.203006 0.229007 0.264642 0.189701 0.192090 0.204142 0.225848 0.219435 0.204564 0.222102 0.221354 0.348019 0.214309 0.211239 0.214630 0.369437 0.241450 0.301934 0.226761 0.227707 0.230218 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 O O O N N N C C C C C C C C C C C C C C C C C -0.242605 -0.268476 -0.223867 -0.203169 0.018533 -0.003892 0.192310 0.094698 0.074369 -0.016272 0.035934 -0.054001 -0.044855 0.223328 0.431977 -0.054432 0.103933 0.107411 -0.120023 -0.046386 0.007662 0.006611 -0.018787 0.00000 -1.70754280e+00 -4.92856063e-01 -2.91130854e-01 2.78303297e+02 -1.29442085e+01 2.40219718e+02 -5.13151684e+00 4.16562819e+00 1.46622591e+02 -8.2494 -0.0005 0.0006 0.0007 1.7355 3.7747 15.1888 15.6656 21.4454 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8490 15.3778 21.2354 27.7084 41.3766 43.2877 54.2492 60.9343 69.6274 75.8315 89.0635 103.0969 134.3816 154.7639 159.6326 211.3475 223.6831 226.9547 231.8817 234.0035 252.5154 263.3311 286.4226 302.0429 327.3736 347.5595 371.6880 398.7408 405.1680 414.7152 443.1767 472.3938 501.3422 506.9040 527.6689 553.1695 613.2494 615.8781 651.2402 690.3488 717.7086 724.4705 728.4675 732.0790 765.1551 772.7594 774.0704 797.8090 819.2028 839.4365 871.6028 889.2006 903.5301 915.9671 919.3689 922.2031 925.1282 953.4155 968.1993 974.0246 984.7873 994.1426 1025.0785 1031.8617 1038.1812 1082.9286 1092.0970 1094.9124 1104.3258 1122.5028 1137.7877 1155.5341 1163.3025 1175.0287 1179.8983 1196.1665 1207.3677 1220.9324 1236.6612 1256.9104 1265.5237 1271.9136 1278.7783 1287.5967 1299.8618 1327.1390 1336.4068 1337.4488 1354.5979 1357.2133 1380.5339 1381.6058 1391.2758 1398.4534 1440.9414 1444.9639 1450.9741 1466.8042 1468.0962 1472.1734 1475.6367 1475.9524 1476.8753 1478.8688 1483.3186 1488.1374 1489.7952 1504.8272 1589.1999 1607.4008 1615.9049 1628.7974 1639.2587 2960.9409 2968.6786 2972.7390 2973.1699 2974.3156 2984.7712 2995.1531 2997.9723 3005.8272 3025.1581 3060.4774 3060.7084 3064.9399 3071.8651 3072.4947 3073.5382 3074.6842 3079.6916 3131.1342 3141.9464 3160.9661 3174.4503 3214.6079 3428.1020 3491.4184 3.9975 3.7852 3.4293 4.7581 3.4674 5.6932 1.6691 4.0415 4.3370 5.9357 4.0882 5.4649 1.9638 4.1183 4.1975 1.1999 1.9323 2.7078 1.3066 2.0815 2.6661 4.0488 2.5967 4.4939 5.6786 6.8381 2.3939 3.7658 2.7218 2.6208 3.3468 5.6467 5.4662 3.8666 5.6269 3.0619 6.2835 5.8844 5.3640 1.8590 1.2687 1.1501 1.0975 4.7309 1.7051 4.0035 7.4830 1.2736 2.5365 1.2507 3.1229 4.5252 1.7723 1.4463 1.2571 1.2964 2.4308 1.4446 1.8855 1.3713 5.4009 1.3338 3.7874 3.0129 2.9270 2.2361 1.8272 1.9509 1.7345 3.0290 2.3119 2.0018 2.9573 1.0516 1.8400 1.1516 1.4627 2.0937 2.0106 3.0921 1.4354 1.7719 1.1852 1.0711 1.2720 1.3688 1.3845 1.6071 1.3468 1.6912 1.2245 8.7699 1.2159 1.2122 1.2599 1.8417 1.1059 1.0712 1.0563 1.6846 1.1209 1.0702 1.0429 2.1361 1.0697 1.0808 1.0551 1.9123 6.3239 6.1835 9.3776 7.4971 10.6198 1.0591 1.0364 1.0371 1.0562 1.0395 1.0751 1.0646 1.0694 1.0961 1.0986 1.1022 1.0993 1.1005 1.0999 1.1002 1.1004 1.1001 1.0991 1.0852 1.0905 1.0954 1.0973 1.0942 1.0779 1.0770 0.0005 0.0005 0.0009 0.0022 0.0035 0.0063 0.0029 0.0088 0.0124 0.0201 0.0191 0.0342 0.0209 0.0581 0.0630 0.0316 0.0570 0.0822 0.0414 0.0672 0.1002 0.1654 0.1255 0.2416 0.3586 0.4867 0.1949 0.3528 0.2633 0.2656 0.3873 0.7424 0.8095 0.5854 0.9231 0.5520 1.3923 1.3150 1.3404 0.5220 0.3851 0.3557 0.3431 1.4939 0.5882 1.4086 2.6417 0.4776 1.0029 0.5192 1.3978 2.1081 0.8525 0.7149 0.6261 0.6496 1.2258 0.7737 1.0414 0.7665 3.0860 0.7767 2.3448 1.8900 1.8587 1.5450 1.2840 1.3780 1.2463 2.2487 1.7633 1.5748 2.3579 0.8554 1.5092 0.9708 1.2562 1.8389 1.8116 2.8781 1.3545 1.6889 1.1419 1.0462 1.2663 1.4204 1.4569 1.6938 1.4560 1.8355 1.3750 9.8631 1.3866 1.3968 1.5412 2.2656 1.3717 1.3579 1.3414 2.1511 1.4380 1.3736 1.3402 2.7526 1.3867 1.4103 1.3798 2.5514 9.4100 9.4130 14.4268 11.7187 16.8136 5.4707 5.3816 5.4000 5.5008 5.4183 5.6430 5.6270 5.6630 5.8351 5.9237 6.0826 6.0675 6.0908 6.1151 6.1192 6.1248 6.1274 6.1417 6.2684 6.3425 6.4486 6.5151 6.6620 7.4634 7.7352 0.5570 0.1496 0.0831 0.7938 0.5807 0.5159 0.3067 0.7041 0.3266 1.1289 3.0822 5.5593 1.3832 6.9721 2.3919 0.1411 0.7566 0.7964 0.0375 7.3465 1.8602 8.2309 11.2197 0.8803 9.6904 2.4450 8.0318 6.1985 1.2185 6.6463 4.6226 11.3217 9.6865 5.4990 24.4268 4.7217 2.8117 6.0200 17.8273 46.1115 120.3071 99.1728 10.8282 12.4017 71.0135 5.9383 2.3101 0.4665 20.0799 2.6312 15.2271 14.0891 11.1346 5.4295 4.4606 4.5835 7.9477 0.9624 0.3364 1.2201 0.1285 0.8519 2.7681 5.2549 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