Gaussian 09 GINC-KIMIK2066 CBGUSER 000128837 EM64L-G09RevD.01 6-Jul-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 248.15339999999986 0 1 AuxInfo=1/0/N:13,12,16,14,11,9,19,17,10,8,15,18,7,6,5,4,1,2,3/CRV:11.3,12.3,17.1,19.1/rA:45O1OO1NNNNCCCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s8;s5;s10;s9;s11;s12;s1s4s10;s13;s6s14;s2s3s8;s7s16;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s4;s14;s14;s16;s16;s17;s17;s19;s19;s5;s5;s6;s6;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4459.inp" -scrdir="/scratch/" chk=000128837.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 000128837 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 19 19 15 18 45 18 8 15 30 10 39 40 17 41 42 19 43 44 9 18 20 12 21 22 11 15 23 13 24 25 14 26 27 16 28 29 17 31 32 19 33 34 35 36 37 38 1.2294 1.3592 0.981 1.2242 1.4453 1.3879 1.0158 1.4616 1.0197 1.0198 1.4579 1.0191 1.0191 1.4582 1.0195 1.0194 1.5296 1.5166 1.0964 1.534 1.0984 1.098 1.536 1.526 1.0957 1.5323 1.0978 1.0984 1.5325 1.0968 1.0967 1.5312 1.0957 1.0965 1.5306 1.0976 1.0972 1.5277 1.0976 1.0973 1.0957 1.0954 1.0952 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 8 8 15 10 10 39 17 17 41 19 19 43 4 4 4 9 9 18 8 8 8 12 12 21 5 5 5 11 11 15 10 10 10 13 13 24 9 9 9 14 14 26 11 11 11 16 16 28 12 12 12 17 17 31 1 1 4 13 13 13 19 19 33 6 6 6 14 14 35 2 2 3 7 7 7 16 16 37 2 4 4 4 5 5 5 6 6 6 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 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 45 15 30 30 39 40 40 41 42 42 43 44 44 9 18 20 18 20 20 12 21 22 21 22 22 11 15 23 15 23 23 13 24 25 24 25 25 14 26 27 26 27 27 16 28 29 28 29 29 17 31 32 31 32 32 4 10 10 19 33 34 33 34 34 14 35 36 35 36 36 3 8 8 16 37 38 37 38 38 111.852 123.2584 117.3753 119.2008 109.3256 109.6903 105.6163 109.3902 109.6489 106.3127 109.6197 109.6293 105.9052 112.4825 106.4656 108.1733 110.1613 110.7164 108.6792 114.654 109.5697 108.8847 108.6937 108.7261 105.9535 112.2568 107.6305 107.9206 109.4245 109.0591 110.5382 113.3766 108.9645 109.972 108.9374 108.8159 106.5437 113.2505 109.1497 109.3494 109.1129 108.9363 106.8417 111.2073 110.1172 109.603 108.881 109.6649 107.2814 112.9551 108.8654 109.1956 109.308 109.5255 106.8023 124.8557 123.0266 112.1094 111.1856 109.3196 109.4396 109.7634 109.9234 107.1179 111.9434 108.9919 108.9076 109.7868 109.6735 107.425 122.819 111.8948 125.2428 110.3124 109.0168 109.1278 110.4447 110.3971 107.4785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 45 45 15 15 15 30 30 30 8 8 30 30 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 4 4 4 18 18 18 20 20 20 4 4 9 9 20 20 8 8 8 21 21 21 22 22 22 5 5 5 15 15 15 23 23 23 5 5 11 11 23 23 10 10 10 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 11 11 11 28 28 28 29 29 29 12 12 12 31 31 31 32 32 32 13 13 13 33 33 33 34 34 34 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 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 16 16 16 16 16 16 16 16 16 18 18 8 8 8 8 8 8 15 15 15 15 10 10 10 10 10 10 17 17 17 17 17 17 19 19 19 19 19 19 9 9 9 9 9 9 9 9 9 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 3 8 9 18 20 9 18 20 1 10 1 10 11 15 23 11 15 23 14 35 36 14 35 36 16 37 38 16 37 38 12 21 22 12 21 22 12 21 22 2 3 2 3 2 3 14 26 27 14 26 27 14 26 27 13 24 25 13 24 25 13 24 25 1 4 1 4 1 4 16 28 29 16 28 29 16 28 29 17 31 32 17 31 32 17 31 32 19 33 34 19 33 34 19 33 34 6 35 36 6 35 36 6 35 36 7 37 38 7 37 38 7 37 38 0.8404 178.5576 153.1981 -86.0524 30.5964 -31.5226 89.2269 -154.1243 -0.0011 178.9756 -175.1986 3.7781 59.7054 -179.8232 -60.5044 -55.666 64.8054 -175.8759 -176.4133 -54.77 62.1436 -60.1915 61.4518 178.3654 -57.8612 -179.2971 63.5873 57.9895 -63.4464 179.438 -62.9203 59.589 175.0508 178.4773 -59.0134 56.4483 58.2377 -179.253 -63.7912 146.5573 -35.7917 -91.2139 86.4371 30.2468 -152.1022 -177.758 -55.9926 60.559 59.2602 -178.9744 -62.4229 -55.6429 66.1225 -177.3259 -179.1624 -57.6701 58.7686 61.4097 -177.098 -60.6593 -59.6153 61.8771 178.3157 -62.4461 118.5555 59.7949 -119.2035 179.9186 0.9201 178.4159 -60.8009 56.9923 56.9083 177.6915 -64.5154 -58.8735 61.9097 179.7028 -177.5803 -55.9663 60.2926 60.6337 -177.7523 -61.4934 -55.666 65.9481 -177.793 178.4992 57.1558 -59.8763 56.9917 -64.3517 178.6162 -60.1132 178.5434 61.5112 178.349 57.1637 -60.6502 56.9849 -64.2004 177.9857 -59.7093 179.1054 61.2915 -179.135 -58.5511 60.1734 -58.0516 62.5324 -178.7432 59.5231 -179.893 -61.1685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 247 270 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 45 45 45 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= 13861 NPrTT= 69112 LenC2= 11543 LenP2D= 35580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.75D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 50 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00204 0.00218 0.00256 0.00282 0.00320 0.00343 0.00359 0.00372 0.00394 0.00468 0.00631 0.00753 0.00823 0.01394 0.02115 0.02211 0.02551 0.02846 0.03004 0.03389 0.03457 0.03501 0.03517 0.03568 0.03608 0.03868 0.03886 0.04257 0.04455 0.04507 0.04715 0.04782 0.04800 0.04821 0.04832 0.04889 0.05031 0.05311 0.05411 0.05645 0.05727 0.06531 0.06735 0.08094 0.08199 0.08278 0.08350 0.08410 0.08793 0.09221 0.09875 0.11629 0.12063 0.12165 0.12193 0.12269 0.12469 0.12752 0.13128 0.14537 0.15779 0.15907 0.15964 0.16008 0.16063 0.16084 0.16237 0.16746 0.17189 0.17829 0.18566 0.19873 0.20935 0.21538 0.21600 0.21876 0.22064 0.22495 0.23144 0.24100 0.24769 0.25008 0.25911 0.26976 0.28561 0.28981 0.29231 0.29292 0.29437 0.29779 0.30546 0.31092 0.31960 0.32448 0.33793 0.33880 0.33921 0.33938 0.33945 0.33961 0.34005 0.34017 0.34068 0.34118 0.34128 0.34169 0.34212 0.34223 0.34252 0.34422 0.34505 0.34905 0.36726 0.37273 0.39113 0.41575 0.43889 0.44356 0.44431 0.44451 0.44500 0.44747 0.45158 0.45230 0.51054 0.51811 0.83774 0.92408 RFO step: Lambda=-2.27169309D-07. 1 2 3 0.00204846 0.00000179 0.00000000 0.00000121 0.00000010 0.00000010 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 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 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 2.40368 2.63335 1.88167 2.36695 2.77277 2.60787 1.93431 2.78887 1.93678 1.94230 2.79410 1.93657 1.93840 2.79161 1.93754 1.93754 2.95406 2.88234 2.09073 2.91578 2.09599 2.09120 2.95554 2.91047 2.09786 2.92077 2.09803 2.09430 2.91857 2.09390 2.09250 2.92203 2.09521 2.10042 2.91492 2.10061 2.09250 2.93569 2.09824 2.09885 2.11303 2.09208 2.09301 2.09311 1.91532 2.13387 2.04507 2.09274 1.98431 1.94476 1.96875 1.99611 1.98166 1.94842 1.98876 1.98728 1.94455 1.97787 1.88827 1.87293 1.91982 1.89013 1.91380 1.96591 1.90169 1.88278 1.91857 1.91963 1.87260 1.99069 1.85675 1.90340 1.91450 1.88864 1.90880 2.00655 1.87180 1.88585 1.90419 1.92316 1.86676 1.95317 1.90779 1.91302 1.91785 1.91645 1.85284 1.96894 1.91919 1.91330 1.90190 1.90421 1.85259 1.96650 1.90962 1.93168 1.90379 1.88854 1.86048 2.13998 2.11612 2.02698 1.97368 1.91043 1.91468 1.90135 1.90235 1.85772 1.93114 1.98919 1.88332 1.89578 1.90032 1.86120 2.14140 1.94607 2.19522 2.02070 1.88534 1.88570 1.90528 1.90733 1.85211 -0.00494 3.10465 1.79151 -2.35795 -0.29421 -1.51283 0.62090 2.68464 -0.07846 3.04838 -3.05299 0.07385 0.81432 2.92720 -1.29902 -1.43395 0.67893 2.73590 2.94038 -1.20044 0.86304 -1.07901 1.06336 3.12684 -1.12705 3.01432 1.01775 1.12957 -1.01224 -3.00881 -1.08541 1.04836 3.07589 3.08170 -1.06772 0.95982 0.99045 3.12421 -1.13144 2.90656 -0.26822 -1.20774 1.90066 0.86908 -2.30570 -3.13313 -1.00448 1.01955 1.02583 -3.12871 -1.10467 -1.03230 1.09634 3.12038 -3.04341 -0.92281 1.08404 1.15931 -3.00328 -0.99642 -0.92189 1.19871 -3.07762 -0.79193 2.36420 1.36909 -1.75796 -2.84532 0.31081 3.07303 -1.08313 0.94729 0.97014 3.09716 -1.15561 -1.07438 1.05264 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0.00146 0.00137 0.00150 0.00015 0.00013 0.00011 0.00019 0.00016 0.00015 0.00007 0.00004 0.00003 -0.00069 -0.00050 -0.00055 -0.00061 -0.00043 -0.00048 -0.00080 -0.00061 -0.00067 -0.00049 -0.00052 -0.00042 -0.00040 -0.00044 -0.00033 -0.00044 -0.00047 -0.00037 0.00064 0.00063 0.00075 0.00056 0.00055 0.00066 0.00038 0.00037 0.00049 -0.00011 0.00002 -0.00003 0.00000 0.00000 0.00013 0.00006 -0.00048 -0.00011 -0.00017 -0.00017 -0.00005 -0.00005 0.00011 0.00002 0.00003 0.00007 -0.00011 -0.00004 -0.00014 -0.00003 0.00003 0.00034 -0.00006 -0.00001 -0.00035 0.00005 0.00005 -0.00007 0.00001 -0.00001 -0.00003 0.00003 0.00002 -0.00005 0.00004 0.00001 -0.00004 0.00006 0.00000 0.00005 -0.00001 0.00002 -0.00008 -0.00002 -0.00016 0.00005 -0.00011 0.00063 0.00059 0.00069 0.00016 0.00003 0.00004 -0.00021 -0.00037 -0.00024 0.00014 -0.00019 0.00021 -0.00034 -0.00019 0.00040 0.00012 -0.00020 -0.00010 -0.00003 0.00008 0.00013 -0.00008 0.00046 0.00026 -0.00039 -0.00045 0.00025 0.00004 -0.00026 0.00017 0.00003 0.00007 -0.00006 -0.00019 0.00010 -0.00010 0.00006 0.00009 0.00005 -0.00015 0.00004 -0.00003 0.00014 0.00010 -0.00011 0.00004 -0.00008 0.00007 -0.00001 0.00000 -0.00002 -0.00007 0.00009 -0.00003 0.00018 0.00001 0.00015 -0.00024 -0.00010 -0.00002 -0.00008 0.00012 0.00006 -0.00013 0.00009 -0.00006 0.00004 0.00006 -0.00011 -0.00027 0.00014 0.00001 -0.00002 0.00011 0.00005 -0.00031 -0.00056 -0.00116 -0.00164 -0.00115 -0.00272 -0.00320 -0.00271 -0.00011 -0.00059 0.00148 0.00100 0.00157 0.00135 0.00202 -0.00045 -0.00068 0.00000 0.00078 0.00064 0.00068 0.00101 0.00087 0.00091 -0.00200 -0.00191 -0.00204 -0.00289 -0.00279 -0.00293 0.00039 0.00029 0.00028 0.00078 0.00068 0.00067 0.00062 0.00052 0.00051 -0.00116 -0.00142 -0.00133 -0.00159 -0.00153 -0.00178 0.00031 0.00032 0.00039 0.00051 0.00052 0.00059 0.00032 0.00033 0.00040 0.00047 0.00034 0.00022 0.00022 0.00009 -0.00003 0.00042 0.00029 0.00017 0.00034 0.00081 0.00029 0.00077 -0.00034 0.00013 0.00062 0.00074 0.00062 0.00091 0.00102 0.00090 0.00093 0.00104 0.00092 0.00088 0.00084 0.00080 0.00084 0.00080 0.00076 0.00069 0.00065 0.00061 -0.00108 -0.00091 -0.00098 -0.00114 -0.00097 -0.00103 -0.00114 -0.00097 -0.00104 -0.00036 -0.00037 -0.00028 -0.00027 -0.00028 -0.00019 -0.00025 -0.00026 -0.00017 0.00043 0.00041 0.00053 0.00040 0.00038 0.00049 0.00019 0.00017 0.00028 2.40357 2.63337 1.88165 2.36695 2.77277 2.60799 1.93437 2.78838 1.93667 1.94213 2.79393 1.93652 1.93835 2.79172 1.93757 1.93757 2.95413 2.88222 2.09069 2.91564 2.09596 2.09123 2.95588 2.91041 2.09785 2.92042 2.09807 2.09435 2.91850 2.09391 2.09249 2.92200 2.09523 2.10044 2.91487 2.10065 2.09251 2.93564 2.09829 2.09885 2.11308 2.09207 2.09302 2.09304 1.91530 2.13372 2.04511 2.09263 1.98493 1.94535 1.96944 1.99627 1.98169 1.94846 1.98856 1.98691 1.94431 1.97801 1.88808 1.87315 1.91947 1.88994 1.91419 1.96603 1.90149 1.88268 1.91853 1.91971 1.87273 1.99061 1.85721 1.90366 1.91411 1.88818 1.90905 2.00659 1.87154 1.88602 1.90422 1.92323 1.86669 1.95298 1.90790 1.91292 1.91791 1.91654 1.85290 1.96879 1.91924 1.91327 1.90205 1.90431 1.85249 1.96654 1.90953 1.93174 1.90378 1.88854 1.86046 2.13991 2.11622 2.02695 1.97386 1.91044 1.91483 1.90111 1.90225 1.85770 1.93106 1.98931 1.88338 1.89565 1.90041 1.86114 2.14144 1.94613 2.19512 2.02044 1.88548 1.88571 1.90526 1.90744 1.85217 -0.00525 3.10409 1.79035 -2.35958 -0.29537 -1.51555 0.61770 2.68192 -0.07857 3.04779 -3.05151 0.07485 0.81589 2.92854 -1.29700 -1.43440 0.67825 2.73590 2.94115 -1.19980 0.86372 -1.07800 1.06423 3.12775 -1.12905 3.01241 1.01571 1.12668 -1.01504 -3.01174 -1.08502 1.04864 3.07617 3.08249 -1.06704 0.96049 0.99106 3.12472 -1.13093 2.90541 -0.26964 -1.20906 1.89908 0.86755 -2.30749 -3.13282 -1.00416 1.01994 1.02633 -3.12819 -1.10408 -1.03199 1.09668 3.12078 -3.04294 -0.92247 1.08427 1.15953 -3.00319 -0.99645 -0.92147 1.19900 -3.07745 -0.79159 2.36502 1.36939 -1.75720 -2.84567 0.31093 3.07366 -1.08239 0.94790 0.97105 3.09819 -1.15471 -1.07345 1.05368 3.08398 3.14077 -1.02151 1.02356 1.01786 3.13877 -1.09935 -1.01407 1.10684 -3.13128 3.12700 1.00393 -1.02849 0.99019 -1.13288 3.11789 -1.02538 3.13473 1.10232 3.13787 0.94205 -1.07821 1.01371 -1.18212 3.08081 -1.00370 3.08366 1.06340 -3.12876 -0.99752 1.02116 -1.00045 1.13078 -3.13371 1.01969 -3.13226 -1.11357 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000019 0.009463 0.002048 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.363397e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 19 19 15 18 45 18 8 15 30 10 39 40 17 41 42 19 43 44 9 18 20 12 21 22 11 15 23 13 24 25 14 26 27 16 28 29 17 31 32 19 33 34 35 36 37 38 1.272 1.3935 0.9957 1.2525 1.4673 1.38 1.0236 1.4758 1.0249 1.0278 1.4786 1.0248 1.0258 1.4773 1.0253 1.0253 1.5632 1.5253 1.1064 1.543 1.1091 1.1066 1.564 1.5402 1.1101 1.5456 1.1102 1.1083 1.5444 1.108 1.1073 1.5463 1.1087 1.1115 1.5425 1.1116 1.1073 1.5535 1.1103 1.1107 1.1182 1.1071 1.1076 1.1076 -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 = -0.0001|-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 = -0.0001|-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 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 18 8 8 15 10 10 39 17 17 41 19 19 43 4 4 4 9 9 18 8 8 8 12 12 21 5 5 5 11 11 15 10 10 10 13 13 24 9 9 9 14 14 26 11 11 11 16 16 28 12 12 12 17 17 31 1 1 4 13 13 13 19 19 33 6 6 6 14 14 35 2 2 3 7 7 7 16 16 37 2 4 4 4 5 5 5 6 6 6 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 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 45 15 30 30 39 40 40 41 42 42 43 44 44 9 18 20 18 20 20 12 21 22 21 22 22 11 15 23 15 23 23 13 24 25 24 25 25 14 26 27 26 27 27 16 28 29 28 29 29 17 31 32 31 32 32 4 10 10 19 33 34 33 34 34 14 35 36 35 36 36 3 8 8 16 37 38 37 38 38 109.7396 122.2619 117.1737 119.9052 113.6924 111.4268 112.801 114.3688 113.5406 111.636 113.9478 113.8627 111.4144 113.3235 108.1897 107.3112 109.9975 108.2964 109.6525 112.6383 108.9591 107.8751 109.9257 109.9865 107.292 114.0582 106.3842 109.057 109.6929 108.2111 109.3663 114.967 107.246 108.0511 109.1019 110.1891 106.9574 111.9086 109.3085 109.6082 109.8849 109.8044 106.1601 112.8119 109.9616 109.6238 108.9709 109.1033 106.1459 112.6724 109.4129 110.677 109.0791 108.2055 106.5975 122.6119 121.245 116.1376 113.0834 109.4594 109.7029 108.9394 108.9966 106.4394 110.6462 113.9722 107.9063 108.6202 108.8805 106.6388 122.6932 111.5015 125.777 115.7777 108.022 108.0429 109.1647 109.2822 106.1183 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 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 45 45 15 15 15 30 30 30 8 8 30 30 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 4 4 4 18 18 18 20 20 20 4 4 9 9 20 20 8 8 8 21 21 21 22 22 22 5 5 5 15 15 15 23 23 23 5 5 11 11 23 23 10 10 10 24 24 24 25 25 25 9 9 9 26 26 26 27 27 27 11 11 11 28 28 28 29 29 29 12 12 12 31 31 31 32 32 32 13 13 13 33 33 33 34 34 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 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 16 16 16 16 16 16 16 16 18 18 8 8 8 8 8 8 15 15 15 15 10 10 10 10 10 10 17 17 17 17 17 17 19 19 19 19 19 19 9 9 9 9 9 9 9 9 9 18 18 18 18 18 18 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 3 8 9 18 20 9 18 20 1 10 1 10 11 15 23 11 15 23 14 35 36 14 35 36 16 37 38 16 37 38 12 21 22 12 21 22 12 21 22 2 3 2 3 2 3 14 26 27 14 26 27 14 26 27 13 24 25 13 24 25 13 24 25 1 4 1 4 1 4 16 28 29 16 28 29 16 28 29 17 31 32 17 31 32 17 31 32 19 33 34 19 33 34 19 33 34 6 35 36 6 35 36 6 35 36 7 37 38 7 37 38 7 37 -0.2831 177.8835 102.646 -135.1003 -16.8572 -86.6786 35.5751 153.8183 -4.4953 174.6592 -174.9235 4.2311 46.6572 167.716 -74.4281 -82.1591 38.8997 156.7556 168.4711 -68.78 49.4486 -61.8227 60.9261 179.1547 -64.575 172.7078 58.3128 64.7199 -57.9973 -172.3923 -62.1892 60.0665 176.2357 176.5685 -61.1759 54.9934 56.7483 179.004 -64.8268 166.5339 -15.368 -69.1981 108.9 49.7947 -132.1071 -179.5152 -57.5526 58.416 58.7756 -179.2618 -63.2932 -59.1467 62.8159 178.7845 -174.3745 -52.8734 62.1111 66.4236 -172.0753 -57.0908 -52.8204 68.6807 -176.3348 -45.3741 135.4589 78.4433 -100.7238 -163.0251 17.8079 176.0719 -62.0587 54.2754 55.585 177.4544 -66.2115 -61.5577 60.3117 176.6459 179.9024 -58.5761 58.5995 58.2708 179.7923 -63.0321 -58.1413 63.3802 -179.4442 179.2257 57.5728 -58.8722 56.7991 -64.8538 178.7012 -58.6845 179.6626 63.2177 179.8075 53.9965 -61.761 58.0966 -67.7143 176.5282 -57.4935 176.6955 60.938 -179.2894 -57.1776 58.4783 -57.3444 64.7673 -179.5767 58.4131 -179.4751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.15339999999986 AuxInfo=1/0/N:13,12,16,14,11,9,19,17,10,8,15,18,7,6,5,4,1,2,3/CRV:11.3,12.3,17.1,19.1/rA:45O1OO1NNNNCCCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s8;s5;s10;s9;s11;s12;s1s4s10;s13;s6s14;s2s3s8;s7s16;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s4;s14;s14;s16;s16;s17;s17;s19;s19;s5;s5;s6;s6;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.982373 0.000000 3.964129 2.269323 0.000000 2.321240 3.514061 2.757413 0.000000 2.938920 6.524206 5.779962 3.392844 0.000000 8.475313 8.046127 8.146575 6.781717 8.498154 0.000000 6.872892 7.684561 6.129946 7.131749 7.467351 13.590587 0.000000 2.890067 2.384292 2.437486 1.445271 4.669894 6.383101 7.853959 0.000000 4.306212 3.199161 3.232085 2.473684 5.587724 5.036864 9.009820 1.529573 0.000000 2.425920 5.513334 4.463229 2.418537 1.461570 8.405885 6.328179 3.803348 4.832562 0.000000 2.997615 5.949997 4.714904 3.481255 2.489219 9.855594 4.978301 4.745977 5.940060 1.536030 0.000000 4.744386 4.543726 4.649017 3.072796 5.438976 3.844504 10.080514 2.578830 1.534023 5.052514 6.404932 0.000000 3.560171 5.421512 3.834891 3.576376 3.858697 10.121644 3.808757 4.639792 5.813910 2.564164 1.532270 6.600488 0.000000 6.275524 5.609268 5.710912 4.494294 6.787117 2.477080 11.310514 3.941898 2.560808 6.433389 7.795184 1.532481 7.919936 0.000000 1.229401 4.124645 3.532950 1.387932 2.411615 7.830716 6.675767 2.493059 3.750231 1.525992 2.499417 4.158790 3.023645 5.650063 0.000000 4.730415 6.443825 4.899562 5.070674 5.016614 11.641974 2.450857 6.033935 7.251372 3.913573 2.527827 8.109243 1.531208 9.425325 4.428920 0.000000 7.055447 6.964581 7.081109 5.464996 7.113410 1.457922 12.419288 5.132311 3.927115 7.051329 8.519424 2.553573 8.862570 1.530570 6.440581 10.391490 0.000000 3.419739 1.359217 1.224202 2.373043 5.565532 7.532742 7.022932 1.516576 2.497726 4.438769 4.948994 3.897003 4.399542 5.056252 3.190586 5.579263 6.402866 0.000000 5.678192 6.451924 4.770287 5.716366 6.340265 12.133542 1.458186 6.452610 7.573886 5.087644 3.885184 8.636145 2.523711 9.854592 5.364159 1.527676 10.967370 5.674560 0.000000 2.573512 2.458608 3.246544 2.068642 4.703623 6.596923 8.354062 1.096379 2.174416 4.083468 5.041101 2.833726 5.141496 4.248502 2.616306 6.479908 5.286243 2.137076 7.011698 0.000000 4.873101 3.649851 3.046610 2.731040 5.869325 5.142718 8.733190 2.161398 1.098421 4.964477 5.985257 2.154037 5.681365 2.787953 4.115162 7.093128 4.197080 2.727298 7.287163 3.077019 0.000000 4.956222 2.947346 3.542488 3.401336 6.563784 5.146750 9.580276 2.152292 1.097997 5.804896 6.831950 2.154142 6.608257 2.760205 4.596857 7.977158 4.203844 2.695932 8.175571 2.521008 1.753601 0.000000 3.299904 5.776780 4.430285 2.446694 2.079027 7.923983 6.520413 3.888400 4.635269 1.095727 2.158517 4.809258 2.799329 6.043825 2.168525 4.202611 6.652540 4.553731 5.221328 4.403009 4.554773 5.680070 0.000000 4.002226 7.013811 5.645619 4.361177 2.718506 10.391657 5.084809 5.706057 6.792366 2.158827 1.097791 7.143253 2.155181 8.469053 3.448874 2.731838 9.086984 5.961334 4.161882 6.039879 6.756052 7.739904 2.490381 0.000000 2.766353 6.029036 5.132636 3.963581 2.742705 10.439026 5.079650 5.069224 6.406218 2.172160 1.098358 6.876814 2.154033 8.340169 2.744237 2.745902 9.052977 5.226085 4.154611 5.151502 6.603055 7.216025 3.069830 1.760174 0.000000 4.550599 4.595191 5.126369 3.395829 5.445510 4.150072 10.481928 2.793774 2.158723 5.250617 6.618054 1.096809 6.959965 2.156897 4.220958 8.447433 2.796547 4.183482 9.067011 2.604018 3.058729 2.515670 5.215536 7.402035 6.931326 0.000000 4.515468 5.093049 4.812351 2.768296 4.641313 4.104839 9.743534 2.831512 2.161176 4.354287 5.786798 1.096662 6.124357 2.154516 3.744416 7.654825 2.754983 4.223852 8.303751 3.184636 2.493264 3.059994 4.002655 6.411150 6.341977 1.761433 0.000000 3.049946 4.389104 2.949400 3.109885 4.177850 9.797847 4.074137 3.911118 5.184304 2.823897 2.168716 6.132815 1.095709 7.478996 2.684291 2.151983 8.534747 3.464497 2.727286 4.378650 5.136229 5.862855 3.169658 3.066555 2.501001 6.442115 5.825435 0.000000 4.184735 5.642534 3.742774 3.563481 4.141727 9.703359 4.112959 4.671182 5.613611 2.786822 2.162796 6.387992 1.096545 7.578841 3.372594 2.162652 8.527491 4.467580 2.764636 5.364499 5.288067 6.458484 2.574283 2.512716 3.062390 6.907102 5.857438 1.765455 0.000000 3.205460 4.174092 2.955516 1.015815 3.552981 6.535531 7.137664 2.114433 2.621835 2.514827 3.594340 3.125075 3.590962 4.356857 2.081807 5.108577 5.303069 2.894739 5.695767 2.944767 2.493964 3.655611 2.085909 4.301333 4.313040 3.719792 2.619894 3.335767 3.274240 0.000000 6.680436 5.845863 5.585898 4.644008 7.047403 2.705645 11.087850 4.213839 2.764306 6.551717 7.843783 2.154281 7.828674 1.097579 5.906712 9.307972 2.158297 5.149403 9.632576 4.761185 2.539404 3.041436 6.004806 8.459504 8.503996 3.057879 2.511728 7.444087 7.348237 4.290049 0.000000 6.714074 5.467105 5.907099 5.061400 7.591624 2.729712 11.776782 4.219407 2.802994 7.182457 8.486090 2.158283 8.520981 1.097245 6.229774 9.995111 2.160833 5.162060 10.332222 4.416163 3.143466 2.552110 6.877368 9.239638 8.961557 2.489167 3.058860 7.964062 8.233528 5.055573 1.762070 0.000000 4.585506 6.539158 5.325342 5.414399 5.123702 12.135770 2.688141 6.299426 7.644798 4.188909 2.739376 8.486610 2.158992 9.880986 4.567250 1.097561 10.828240 5.844912 2.161563 6.572706 7.629656 8.319208 4.721536 3.032726 2.499016 8.693716 8.077867 2.505112 3.065946 5.636856 9.872023 10.405424 0.000000 5.424845 7.430247 5.787661 5.695107 5.129044 12.068865 2.701996 6.800063 7.943180 4.189289 2.762897 8.681061 2.160353 9.962829 5.019448 1.097324 10.833961 6.482499 2.163422 7.273609 7.729423 8.747155 4.364609 2.509881 3.091837 9.055296 8.112861 3.059005 2.499960 5.606820 9.802512 10.616604 1.765716 0.000000 6.892837 7.319155 7.169743 5.286410 6.517440 2.089467 12.125043 5.250902 4.201012 6.557369 8.050383 2.778912 8.495583 2.163028 6.169185 10.021397 1.095717 6.589969 10.685776 5.472855 4.366660 4.722482 6.082491 8.509485 8.639925 3.122897 2.527693 8.297895 8.118587 5.007465 2.516722 3.067491 10.492299 10.365303 0.000000 6.962993 7.037481 7.439959 5.686516 7.143827 2.088154 12.784377 5.279917 4.241938 7.224247 8.712860 2.804193 9.167720 2.161337 6.514977 10.692859 1.095386 6.619049 11.346208 5.204351 4.752987 4.431274 6.978362 9.321143 9.128330 2.600539 3.100949 8.796277 8.954798 5.703557 3.064336 2.498732 11.028191 11.169245 1.766154 0.000000 5.370218 5.617259 4.104081 5.438207 6.535246 11.863701 2.089647 5.952030 7.104206 5.222625 4.178913 8.283719 2.762616 9.503924 5.179584 2.168458 10.702518 4.990821 1.095232 6.472382 6.875152 7.588210 5.430059 4.700278 4.343766 8.673563 8.084963 2.510218 3.105018 5.541530 9.324530 9.878252 2.519300 3.074468 10.527350 11.045158 0.000000 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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 1.13244 0.85924 0.97044 0.83968 1.14556 1.20194 1.06103 0.40329 0.41202 0.20789 1.13230 0.85942 0.95309 0.86739 1.22135 1.06346 1.19054 0.44495 0.25905 0.39939 1.13248 0.85920 0.97412 0.83931 1.06145 1.24158 1.09619 0.29872 0.41833 0.30051 1.15914 0.83109 0.82389 0.71930 1.08921 1.04569 0.98875 0.31878 0.26346 0.15457 1.15940 0.83094 0.84576 0.79217 1.20734 0.90657 0.94927 0.53951 0.15360 0.13205 1.15941 0.83099 0.84652 0.78669 0.97886 1.10227 0.97979 0.23357 0.39259 0.20945 1.15939 0.83101 0.84833 0.75008 0.93243 1.14772 0.98490 0.19528 0.45268 0.18613 1.17424 0.81407 0.73389 0.57321 0.87343 0.80994 0.96254 0.03043 -0.00544 0.16358 1.17425 0.81414 0.72400 0.63707 0.85901 0.91190 0.91083 0.09134 0.17414 0.17876 1.17430 0.81400 0.72984 0.60102 0.89618 0.81989 0.90375 0.11536 0.06516 0.20866 1.17429 0.81412 0.72558 0.61685 0.86070 0.88752 0.92360 0.07786 0.16435 0.18160 1.17425 0.81423 0.72436 0.60403 0.86890 0.88838 0.92054 0.05584 0.12419 0.18190 1.17423 0.81421 0.72274 0.61607 0.87911 0.88993 0.91463 0.06737 0.10893 0.17964 1.17426 0.81421 0.72656 0.59837 0.87382 0.89335 0.90900 0.06442 0.13521 0.17138 1.17450 0.81396 0.79243 0.21331 0.79182 0.84389 0.86609 0.09810 0.10737 0.04900 1.17429 0.81415 0.72784 0.59733 0.87316 0.88725 0.91090 0.14790 0.09826 0.16037 1.17429 0.81427 0.73252 0.60883 0.82892 0.90244 0.91602 0.08093 0.16206 0.21804 1.17460 0.81376 0.81129 0.21373 0.82014 0.85215 0.78623 0.14660 0.12486 0.10154 1.17429 0.81426 0.73197 0.60705 0.79843 0.90413 0.94617 0.07446 0.13480 0.26973 0.50940 0.19479 0.51649 0.26645 0.51502 0.24926 0.52544 0.25370 0.51879 0.28280 0.51452 0.26098 0.51755 0.27252 0.51795 0.27694 0.51814 0.24868 0.51885 0.29298 0.49754 0.19639 0.51898 0.29740 0.51567 0.26195 0.51838 0.28438 0.51909 0.29309 0.52409 0.28886 0.52105 0.25823 0.51977 0.25652 0.52050 0.26367 0.51104 0.23370 0.50551 0.22268 0.51161 0.22434 0.51118 0.24089 0.51232 0.24118 0.51196 0.23953 0.47776 0.14014 0.7993 -2.3747 -2.4195 3.4831 -125.5272 -110.5322 -119.6050 8.7824 -11.9703 12.9152 -6.9724 8.0226 -1.0502 8.7824 -11.9703 12.9152 -28.9645 30.0845 -14.9757 9.9509 -167.3441 18.6629 32.1674 -4.6737 29.5935 -16.5111 -10485.2845 -1587.1619 -768.8339 7.7068 -503.9941 132.6550 99.0262 -52.7884 7.7115 -1955.7733 -1552.3851 -425.3840 290.7774 -102.1297 11.4121 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 0 248.15339999999986 AuxInfo=1/0/N:13,12,16,14,11,9,19,17,10,8,15,18,7,6,5,4,1,2,3/CRV:11.3,12.3,17.1,19.1/rA:45O1OO1NNNNCCCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s8;s5;s10;s9;s11;s12;s1s4s10;s13;s6s14;s2s3s8;s7s16;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s4;s14;s14;s16;s16;s17;s17;s19;s19;s5;s5;s6;s6;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.937401 0.000000 4.765535 2.322986 0.000000 2.326898 3.655091 2.760138 0.000000 2.805109 7.106013 6.114458 3.551921 0.000000 6.843896 7.802470 8.433418 6.824112 7.684903 0.000000 7.494929 7.957058 6.551945 7.043988 7.686760 13.839240 0.000000 2.855230 2.413790 2.475706 1.467285 4.813580 6.410283 7.722699 0.000000 3.725579 3.015651 3.457391 2.532359 5.454376 5.042869 9.235903 1.563223 0.000000 2.454034 5.989934 4.781535 2.479755 1.475805 7.990805 6.514610 3.865597 4.795479 0.000000 3.185224 6.390095 5.090934 3.396831 2.550692 9.443630 5.141884 4.649486 5.875598 1.564006 0.000000 3.437146 4.396067 4.832264 3.090307 4.986466 3.867815 10.039638 2.584807 1.542966 4.753340 6.026674 0.000000 3.950633 5.773300 4.226659 3.448112 3.934323 10.105809 3.928025 4.525771 5.919596 2.622159 1.545607 6.449089 0.000000 4.915019 5.387070 5.968381 4.515478 6.177019 2.484724 11.521116 3.958907 2.558200 6.105834 7.469372 1.544442 7.914275 0.000000 1.271972 4.709222 3.980759 1.380024 2.415031 7.050940 6.937894 2.493816 3.482004 1.540155 2.538036 3.500518 3.150092 4.976757 0.000000 5.175221 6.791352 5.323144 4.932275 5.120988 11.594134 2.567425 5.874198 7.341108 3.992956 2.575470 7.904392 1.546272 9.396197 4.573528 0.000000 5.369333 6.773063 7.326811 5.497151 6.328561 1.478572 12.456152 5.154017 3.939539 6.606999 8.026112 2.569284 8.718282 1.542511 5.624102 10.186068 0.000000 4.122343 1.393507 1.252538 2.424173 5.943521 7.571114 7.218501 1.525267 2.529998 4.756370 5.224388 3.915738 4.630890 5.086987 3.611080 5.800356 6.438776 0.000000 6.237996 6.724025 5.190985 5.602043 6.478392 12.415925 1.477256 6.327288 7.816818 5.207504 3.966331 8.629108 2.586103 10.093179 5.576850 1.553499 11.050155 5.868227 0.000000 2.416853 2.611805 3.233118 2.084004 4.889208 6.567611 7.752161 1.106368 2.180278 4.063315 4.689050 2.786263 4.684528 4.222444 2.556362 5.906950 5.245022 2.164616 6.440173 0.000000 4.439747 3.431355 3.360171 2.788875 5.697702 5.170145 9.413524 2.191006 1.109149 4.993720 6.140732 2.185735 6.098964 2.797789 3.916191 7.560909 4.236900 2.771986 7.961531 3.092605 0.000000 4.478618 2.639402 3.769077 3.453408 6.475544 5.174560 9.755524 2.174905 1.106613 5.791882 6.761435 2.184618 6.692334 2.800660 4.400192 8.032344 4.237898 2.703667 8.381380 2.516933 1.784508 0.000000 3.324614 6.073938 4.543430 2.548023 2.116667 8.056551 6.632169 4.014190 4.813234 1.110139 2.182603 4.921927 2.803602 6.157862 2.176796 4.231603 6.762580 4.735333 5.270929 4.486759 4.759850 5.856717 0.000000 4.117519 7.447757 6.000575 4.342895 2.727529 10.121377 5.254010 5.674271 6.821421 2.169868 1.110229 6.891903 2.178214 8.271743 3.477241 2.781031 8.731953 6.239435 4.241021 5.766747 7.000723 7.756591 2.537977 0.000000 2.911310 6.523084 5.572636 3.796582 2.809492 9.556394 5.308017 4.846643 6.112156 2.179115 1.108258 6.150893 2.190769 7.632690 2.727673 2.844290 8.098073 5.512743 4.281859 4.626985 6.557362 6.915914 3.085817 1.782856 0.000000 3.084517 4.490364 5.242499 3.420417 5.065854 4.173667 10.037278 2.803849 2.176956 4.912860 6.047012 1.108046 6.544738 2.185683 3.543045 7.908943 2.807383 4.189799 8.688646 2.548165 3.097335 2.532675 5.311714 6.959435 5.969026 0.000000 3.018912 4.995578 4.960231 2.749622 4.023589 4.169379 9.704286 2.815104 2.180270 3.941095 5.342729 1.107301 5.936635 2.184092 2.917587 7.428612 2.804811 4.235015 8.284188 3.111233 2.540380 3.097669 4.075473 6.105552 5.545233 1.771115 0.000000 3.541885 4.739948 3.400672 2.899309 4.285950 9.654954 4.186444 3.707633 5.197689 2.896575 2.188209 5.868957 1.108736 7.360350 2.838945 2.175987 8.270348 3.688818 2.798201 3.801384 5.472700 5.858179 3.166276 3.098941 2.532711 5.909759 5.526719 0.000000 4.531916 5.884875 3.992653 3.497927 4.186362 10.122465 4.207116 4.658106 5.925895 2.832747 2.185918 6.553370 1.111497 7.928554 3.496784 2.179755 8.803213 4.633144 2.816229 5.061453 5.899904 6.744900 2.558383 2.553261 3.106220 6.830063 6.000054 1.774856 0.000000 3.234861 3.940948 2.431263 1.023592 3.832127 7.339781 6.767879 2.138334 3.042953 2.617437 3.451829 3.775049 3.255109 5.050656 2.088238 4.754736 6.098514 2.568040 5.293285 2.965926 2.932399 3.960556 2.264003 4.268913 4.106700 4.290329 3.370266 2.854844 2.985227 0.000000 5.478374 5.636596 5.918829 4.667617 6.393010 2.715319 11.671235 4.250334 2.789576 6.264890 7.683421 2.182241 8.054547 1.111594 5.292226 9.574831 2.176218 5.217491 10.212542 4.762355 2.568899 3.133043 6.118160 8.423497 7.997498 3.101191 2.538812 7.562846 7.914169 4.988500 0.000000 5.531002 5.215791 6.181608 5.113287 7.109934 2.695130 11.974014 4.265065 2.807677 6.936109 8.208912 2.195253 8.535306 1.107304 5.680107 9.975126 2.161649 5.204403 10.567674 4.435213 3.140870 2.594843 7.021881 9.081040 8.316011 2.554740 3.107402 7.870224 8.583671 5.673328 1.779032 0.000000 5.051366 6.967010 5.825781 5.258275 5.272649 11.740577 2.810619 6.081495 7.584933 4.292120 2.802411 8.052173 2.183514 9.581050 4.718844 1.110339 10.295747 6.108927 2.183096 5.908938 7.954025 8.218553 4.779734 3.090295 2.618088 7.902672 7.623820 2.538789 3.097789 5.286878 9.881803 10.120680 0.000000 5.801646 7.786601 6.182303 5.614888 5.210543 12.138160 2.819502 6.705530 8.104365 4.262995 2.816588 8.571458 2.186903 10.031652 5.151876 1.110665 10.739253 6.717560 2.184084 6.792620 8.255118 8.874063 4.410253 2.563302 3.194948 8.621708 7.983056 3.096548 2.534880 5.359577 10.159278 10.691030 1.778885 0.000000 5.046292 7.144778 7.382259 5.269011 5.547139 2.186299 12.137598 5.232008 4.201530 5.997577 7.471793 2.757293 8.296620 2.175099 5.225321 9.769466 1.118165 6.604235 10.734947 5.373914 4.416237 4.749612 6.132615 8.073632 7.587474 3.073856 2.529227 7.980766 8.357010 5.821079 2.550058 3.081715 9.907175 10.225009 0.000000 5.204764 6.842621 7.627255 5.730832 6.456720 2.101992 12.503542 5.294347 4.240990 6.782051 8.100914 2.818855 8.842247 2.170292 5.703676 10.243557 1.107082 6.628788 11.145052 5.150886 4.782199 4.424274 7.107349 8.848015 8.021035 2.603476 3.167281 8.347023 9.062193 6.470451 3.086090 2.486153 10.233836 10.836948 1.784612 0.000000 5.969701 5.854754 4.539441 5.267196 6.679494 12.032685 2.102713 5.757188 7.271031 5.334358 4.244294 8.187372 2.805694 9.647514 5.390171 2.183982 10.681097 5.149362 1.107572 5.815494 7.479114 7.718662 5.457333 4.767209 4.452200 8.203383 7.977388 2.560968 3.131952 5.044149 9.812587 10.021711 2.539217 3.096259 10.472883 10.736940 0.000000 6.623560 6.818047 5.001703 5.635255 6.639741 12.432720 2.103025 6.423415 7.823031 5.321396 4.261019 8.709627 2.817732 10.106948 5.782743 2.185549 11.120416 5.869329 1.107628 6.719424 7.812131 8.423908 5.150335 4.450671 4.817676 8.907269 8.333000 3.123119 2.592420 5.134806 10.105237 10.608578 3.096572 2.535570 10.785530 11.322986 1.770513 0.000000 3.741543 8.013252 6.868076 4.443977 1.024899 8.522330 7.701363 5.767529 6.443064 2.108075 2.730798 5.987042 4.180350 7.128898 3.341589 5.168672 7.208705 6.812458 6.597551 5.858201 6.625086 7.476521 2.552663 2.478397 3.032750 6.079400 4.995400 4.753345 4.390071 4.591271 7.293915 8.089384 5.340631 5.040738 6.357905 7.352654 6.957213 6.738307 0.000000 2.356872 7.099301 6.426610 3.770685 1.027819 7.436880 8.038597 4.822818 5.440593 2.083906 2.962544 4.807654 4.377064 6.013945 2.474427 5.489095 6.038465 6.071333 6.874187 4.679171 5.865871 6.382890 2.960077 3.290591 2.833943 4.672631 3.932599 4.571619 4.826697 4.287258 6.401171 6.893508 5.442779 5.678505 5.305722 5.998202 6.980641 7.173322 1.709763 0.000000 7.381969 8.691630 9.353684 7.602359 8.121673 1.024787 14.562126 7.242373 5.944379 8.577017 10.025273 4.665615 10.792839 3.402187 7.690619 12.260864 2.118195 8.467075 13.156785 7.311408 6.134727 6.083736 8.706054 10.661374 10.076829 4.822385 4.886165 10.378249 10.857380 8.160787 3.708887 3.598108 12.356744 12.773576 2.602738 2.393353 12.798987 13.213176 8.911417 7.801385 0.000000 7.272643 8.027994 8.466148 6.974329 7.880667 1.025757 14.012537 6.640617 5.216479 8.148211 9.647357 4.194714 10.260837 2.757036 7.308910 11.781600 2.109468 7.717021 12.563528 6.956904 5.122796 5.409621 8.074818 10.279426 9.872557 4.724780 4.398346 9.854526 10.166373 7.358096 2.554453 3.060033 12.020283 12.286441 2.545985 2.990327 12.215207 12.490105 8.681388 7.761228 1.696327 0.000000 8.027125 8.808194 7.261641 7.597848 7.877521 14.375498 1.025303 8.409407 9.894396 6.795011 5.384632 10.636420 4.303582 12.108185 7.417724 2.882581 12.992200 7.978944 2.112611 8.485219 10.018739 10.485863 6.853182 5.283370 5.620742 10.672486 10.213679 4.780647 4.475484 7.261200 12.216950 12.627413 3.218710 2.723453 12.599362 13.074043 2.990875 2.439744 7.761473 8.297557 15.080993 14.516259 0.000000 7.520465 8.115542 6.962332 7.339683 7.910458 14.045021 1.025303 7.932721 9.481279 6.805010 5.372860 10.230684 4.296013 11.742836 7.128947 2.882453 12.633770 7.485847 2.111637 7.819068 9.770612 9.950954 7.076697 5.542734 5.326002 10.117347 9.937468 4.448653 4.793612 7.198709 11.985033 12.158553 2.714128 3.232745 12.343859 12.591467 2.436317 2.990260 7.945400 8.139834 14.734482 14.289529 1.694147 0.000000 5.802823 0.995739 2.409204 4.378820 7.859879 8.644620 7.872515 3.284731 3.880380 6.652450 6.926397 5.324838 6.115643 6.244964 5.482608 7.004841 7.675590 1.967398 6.713683 3.552572 4.115855 3.475453 6.654417 7.953388 7.112353 5.474287 5.901225 5.085834 6.150381 4.490409 6.400761 6.031179 7.236046 8.012269 8.057695 7.786015 5.789089 6.742464 8.724326 7.918555 9.558852 8.814903 8.747287 8.064455 0.000000 0.5212701 0.1417491 0.1163171 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= 230 231 231 232 232 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 13861 NPrTT= 69112 LenC2= 11554 LenP2D= 35582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.74D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 230 230 230 230 230 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -915.815170944212 -915.784997016306 0.030173927906 -916.189347334593 -0.404350318287 -916.145010082277 0.044337252317 -916.333948951143 -0.188938868867 -916.365194564142 -0.031245612999 -916.365527461665 -0.000332897523 -916.366016016156 -0.000488554491 -916.366029693053 -0.000013676897 -916.365485559357 0.000544133696 -916.365486823390 -0.000001264033 -916.365486714868 0.000000108522 -916.365487178573 -0.000000463705 -916.365487253822 -0.000000075249 -916.365487254955 -0.000000001134 -916.365487254999 -0.000000000043 -916.365487255034 -0.000000000035 -916.365487255056 -0.000000000022 -916.365487255 18 9.131364784873e+02 -5.135842545461e+03 1.808348589076e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197236 IEndB= 197236 NGot= 402653184 MDV= 402531395 LenX= 402531395 LenY= 402472390 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. 3.14477942e-01 -9.34268252e-01 -9.51920121e-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 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006905745 0.008805505 0.048591264 0.012961172 0.007316637 0.023627870 -0.027660158 0.006322888 -0.031136551 0.003510784 -0.011728380 0.002766195 0.004600102 -0.013669924 0.001852313 0.011952573 0.005390592 -0.004253803 -0.015161785 0.008384876 -0.003556768 -0.004742600 -0.001227709 0.006126996 0.008894208 0.002350060 -0.004132274 -0.009209550 0.000302444 0.004883632 -0.001757367 0.008064551 -0.005236065 -0.001991081 -0.002622355 0.001512226 -0.004142173 -0.007889104 0.004819509 -0.001240941 0.000583502 0.002672714 0.013646611 -0.004095874 -0.055263007 0.017440460 0.003943458 -0.002950450 -0.007565111 0.000571331 0.003680785 0.018240583 -0.004721238 0.011078721 -0.000882943 -0.005830631 0.002880617 0.001189684 0.000197126 0.005073892 -0.003064580 0.002160583 -0.007331411 0.000995792 0.005240293 0.003242696 0.002725126 0.001038085 -0.006420067 -0.002053482 -0.006920808 -0.004227564 0.001182367 -0.000869826 0.007436161 0.000813422 -0.002616974 0.007278799 -0.003286716 -0.007224120 -0.001122371 0.004126255 0.005640303 0.002550735 0.003074176 0.002123622 -0.007681122 -0.001086725 -0.001892992 -0.003258587 -0.000590794 0.002474840 -0.008740079 0.005301930 0.004547408 0.001684828 -0.003410572 -0.000185231 0.007007288 -0.004702987 -0.005394537 -0.004523438 -0.014136642 -0.010862008 0.000400220 0.001009056 -0.000762275 0.007073247 0.003496097 0.005122582 0.002715129 0.002859793 0.001537744 -0.006263409 0.000903075 -0.009693622 -0.008421633 0.002550880 0.002879914 0.013682235 0.011701960 -0.004865680 0.003419328 -0.000860902 0.007986941 -0.010005666 -0.006261661 -0.004239262 -0.009863046 -0.005133747 0.004945573 0.010153569 -0.007327847 0.009381692 -0.001823657 0.055263007 0.009832676 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -916.388841941905 -916.389440306596 -0.000598364692 -916.389424538136 0.000015768460 -916.389445957267 -0.000021419130 -916.389313942558 0.000132014708 -916.389313704384 0.000000238174 -916.389314469698 -0.000000765313 -916.389314979928 -0.000000510230 -916.389315136066 -0.000000156138 -916.389315138405 -0.000000002338 -916.389315138447 -0.000000000042 -916.389315138501 -0.000000000055 -916.389315138506 -0.000000000005 -916.389315139 13 9.119071573826e+02 -5.107934133176e+03 1.795324343287e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197236 IEndB= 197236 NGot= 402653184 MDV= 402531395 LenX= 402531395 LenY= 402472390 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|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 1.13250 0.85920 0.96967 0.86517 1.10626 1.24206 1.03286 0.39069 0.43994 0.24249 1.13236 0.85936 0.95519 0.88706 1.23333 1.00360 1.20954 0.46797 0.21245 0.44253 1.13254 0.85915 0.97699 0.85334 1.03503 1.29052 1.04848 0.29839 0.44738 0.29535 1.15916 0.83109 0.82266 0.73122 1.11084 0.99023 1.01272 0.38988 0.15958 0.19546 1.15930 0.83114 0.83078 0.78421 1.12627 0.89512 1.05706 0.44195 0.15831 0.30128 1.15932 0.83120 0.83270 0.76709 0.92935 1.15789 0.98588 0.20844 0.48164 0.21710 1.15931 0.83120 0.83566 0.74061 0.92860 1.18596 0.96015 0.21122 0.52287 0.16928 1.17430 0.81405 0.73090 0.60488 0.87325 0.79758 0.94659 0.03571 -0.00503 0.17282 1.17432 0.81416 0.72661 0.63436 0.82351 0.90850 0.91800 0.04569 0.15440 0.18705 1.17436 0.81405 0.72892 0.59586 0.86719 0.80678 0.91562 0.06713 0.05812 0.19863 1.17434 0.81414 0.72595 0.62907 0.84980 0.87786 0.91834 0.06990 0.16304 0.18929 1.17427 0.81424 0.72256 0.62868 0.86581 0.87932 0.91965 0.04440 0.11568 0.18002 1.17429 0.81425 0.72248 0.62233 0.87018 0.88060 0.90843 0.07519 0.11562 0.17365 1.17431 0.81420 0.72502 0.61091 0.86460 0.88461 0.90518 0.07202 0.13007 0.18145 1.17456 0.81400 0.79128 0.25118 0.77731 0.85097 0.84392 0.12430 0.10238 0.04479 1.17434 0.81418 0.72670 0.60884 0.86068 0.87950 0.90540 0.10394 0.10798 0.18023 1.17436 0.81430 0.73085 0.61968 0.79108 0.89848 0.92497 0.05005 0.17193 0.22664 1.17468 0.81382 0.80893 0.25633 0.77897 0.86753 0.77310 0.15071 0.12114 0.12008 1.17436 0.81430 0.72985 0.61760 0.79119 0.89317 0.93206 0.08171 0.13382 0.24741 0.50169 0.20749 0.51228 0.28597 0.51105 0.25855 0.51802 0.26986 0.51307 0.29279 0.51066 0.26656 0.51198 0.28127 0.51299 0.26987 0.51364 0.27506 0.51246 0.30552 0.48729 0.18993 0.51372 0.30457 0.51189 0.27039 0.51289 0.29608 0.51312 0.30340 0.51441 0.29907 0.51637 0.27300 0.51528 0.27505 0.51553 0.27675 0.50341 0.23889 0.49210 0.20584 0.50359 0.22325 0.50334 0.23914 0.50391 0.23618 0.50376 0.23543 0.47116 0.14175 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 O O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.280841 -0.403378 -0.237173 -0.402830 -0.585442 -0.570592 -0.544851 -0.145033 -0.386579 -0.226662 -0.411737 -0.344625 -0.357020 -0.362360 0.225306 -0.361803 -0.402340 0.134697 -0.415466 0.290823 0.201751 0.230401 0.212129 0.194140 0.222773 0.206749 0.217136 0.211299 0.182023 0.322777 0.181712 0.217721 0.191028 0.183482 0.186521 0.210621 0.209668 0.207728 0.257706 0.302058 0.273162 0.257512 0.259908 0.260808 0.387090 0.00000 -1.76271064e-01 -2.74311338e-01 -5.09149484e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4480 -0.6972 -1.2941 1.5368 -118.6926 -108.9679 -118.0105 9.1255 -8.0834 5.0083 -3.4689 6.2558 -2.7868 9.1255 -8.0834 5.0083 -4.4044 41.9207 58.8143 19.4513 -155.4831 12.9786 -5.2151 -0.8425 37.7038 -22.0375 -9510.8786 -1779.4951 -384.2876 137.8869 -463.9949 208.2427 11.3946 -107.9973 5.9232 -2003.7453 -1459.4628 -483.6489 78.0259 -37.5789 32.1709 0 -916.3893151 3.273E-9 3.52E-5 -2.5790568,4.6510063,-2.0719496,6.7845687,-6.0097918,3.7235359 C01 [X(C12H26N4O3)] -0.1762711 -0.2743113 -0.5091495 @ -0.000041226 0.000040212 -0.000042727 -0.000004508 0.000027844 -0.000009950 0.000030516 -0.000001187 -0.000004292 0.000038150 0.000004420 -0.000013394 -0.000149699 0.000058573 0.000067611 -0.000043416 -0.000029098 0.000005677 -0.000019480 0.000035073 0.000012256 -0.000034444 -0.000034030 0.000020142 0.000040245 -0.000018437 0.000016076 0.000210669 -0.000114705 -0.000027397 -0.000081622 0.000136716 0.000016967 0.000005117 -0.000003248 -0.000022264 0.000039513 -0.000047103 0.000003803 -0.000009577 0.000003901 0.000006122 0.000001384 -0.000019761 0.000065181 0.000009096 -0.000011796 0.000001531 0.000065943 0.000019784 0.000000203 -0.000026350 -0.000000056 -0.000029971 0.000028230 0.000000484 -0.000017940 0.000023160 -0.000000331 -0.000036833 -0.000007151 -0.000019692 -0.000001341 0.000005405 -0.000003875 0.000001606 -0.000051427 -0.000000202 0.000018519 -0.000007017 -0.000020496 -0.000009270 -0.000016579 -0.000002184 0.000021603 -0.000000911 0.000001983 0.000010100 -0.000010790 0.000003438 0.000001252 0.000027204 0.000011807 -0.000008222 0.000010090 -0.000005937 0.000000977 -0.000041088 0.000018540 0.000006705 -0.000003030 -0.000005617 -0.000005199 0.000005532 -0.000004680 -0.000002164 -0.000010135 0.000016727 0.000010064 -0.000016148 0.000007757 -0.000002215 -0.000020706 -0.000012362 0.000006859 -0.000000828 -0.000009558 0.000002121 0.000009422 0.000014608 -0.000012713 -0.000003095 -0.000017127 0.000007070 0.000032161 -0.000004948 -0.000012375 0.000007753 0.000010408 -0.000038976 -0.000012939 0.000010842 -0.000001274 -0.000004381 -0.000011479 0.000026408 0.000001510 0.000009075 -0.000012010 0.000009608 -0.000024773 -0.000008335 0.000015839 -0.000009507 -0.000009990 248.15339999999986 AuxInfo=1/0/N:13,12,16,14,11,9,19,17,10,8,15,18,7,6,5,4,1,2,3/CRV:11.3,12.3,17.1,19.1/rA:45O1OO1NNNNCCCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s8;s5;s10;s9;s11;s12;s1s4s10;s13;s6s14;s2s3s8;s7s16;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s4;s14;s14;s16;s16;s17;s17;s19;s19;s5;s5;s6;s6;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000128837 EM64L-G09RevD.01 6-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C12H26N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.15339999999986 0 1 AuxInfo=1/0/N:13,12,16,14,11,9,19,17,10,8,15,18,7,6,5,4,1,2,3/CRV:11.3,12.3,17.1,19.1/rA:45O1OO1NNNNCCCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s8;s5;s10;s9;s11;s12;s1s4s10;s13;s6s14;s2s3s8;s7s16;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s4;s14;s14;s16;s16;s17;s17;s19;s19;s5;s5;s6;s6;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6617.inp" -scrdir="/scratch/" chk=000128837-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 000128837 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000465 0.000078 0.060202 0.025686 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.343140e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1484.3133257498 242 560 242 75 75 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 45 45 45 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 0 248.15339999999986 AuxInfo=1/0/N:13,12,16,14,11,9,19,17,10,8,15,18,7,6,5,4,1,2,3/CRV:11.3,12.3,17.1,19.1/rA:45O1OO1NNNNCCCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s8;s5;s10;s9;s11;s12;s1s4s10;s13;s6s14;s2s3s8;s7s16;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s4;s14;s14;s16;s16;s17;s17;s19;s19;s5;s5;s6;s6;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.937400 0.000000 4.765535 2.322985 0.000000 2.326898 3.655091 2.760139 0.000000 2.805110 7.106013 6.114458 3.551921 0.000000 6.843895 7.802469 8.433418 6.824111 7.684903 0.000000 7.494929 7.957059 6.551945 7.043989 7.686760 13.839240 0.000000 2.855229 2.413790 2.475707 1.467285 4.813581 6.410283 7.722699 0.000000 3.725579 3.015651 3.457392 2.532359 5.454377 5.042868 9.235903 1.563224 0.000000 2.454035 5.989934 4.781536 2.479755 1.475805 7.990805 6.514609 3.865598 4.795480 0.000000 3.185225 6.390095 5.090934 3.396832 2.550692 9.443630 5.141883 4.649486 5.875599 1.564006 0.000000 3.437145 4.396067 4.832264 3.090306 4.986466 3.867815 10.039638 2.584807 1.542966 4.753340 6.026674 0.000000 3.950634 5.773301 4.226659 3.448113 3.934323 10.105809 3.928025 4.525771 5.919596 2.622158 1.545606 6.449089 0.000000 4.915019 5.387070 5.968381 4.515478 6.177019 2.484724 11.521116 3.958907 2.558200 6.105835 7.469372 1.544442 7.914275 0.000000 1.271972 4.709222 3.980759 1.380023 2.415032 7.050940 6.937894 2.493816 3.482004 1.540155 2.538036 3.500518 3.150092 4.976757 0.000000 5.175221 6.791352 5.323143 4.932275 5.120988 11.594134 2.567425 5.874198 7.341108 3.992956 2.575469 7.904391 1.546272 9.396197 4.573527 0.000000 5.369333 6.773062 7.326811 5.497150 6.328561 1.478571 12.456152 5.154016 3.939538 6.607000 8.026113 2.569284 8.718282 1.542510 5.624102 10.186067 0.000000 4.122344 1.393507 1.252538 2.424173 5.943521 7.571114 7.218501 1.525268 2.529999 4.756371 5.224389 3.915738 4.630890 5.086987 3.611080 5.800356 6.438776 0.000000 6.237996 6.724025 5.190985 5.602043 6.478393 12.415925 1.477256 6.327289 7.816819 5.207504 3.966331 8.629107 2.586103 10.093179 5.576850 1.553499 11.050155 5.868226 0.000000 2.416853 2.611805 3.233118 2.084004 4.889209 6.567610 7.752162 1.106368 2.180278 4.063316 4.689051 2.786262 4.684528 4.222444 2.556362 5.906950 5.245021 2.164616 6.440173 0.000000 4.439747 3.431354 3.360171 2.788876 5.697703 5.170145 9.413524 2.191006 1.109149 4.993721 6.140732 2.185734 6.098964 2.797789 3.916191 7.560909 4.236900 2.771986 7.961531 3.092605 0.000000 4.478618 2.639401 3.769077 3.453407 6.475544 5.174560 9.755524 2.174905 1.106612 5.791882 6.761435 2.184618 6.692335 2.800660 4.400191 8.032343 4.237898 2.703666 8.381380 2.516933 1.784508 0.000000 3.324614 6.073937 4.543430 2.548023 2.116667 8.056551 6.632168 4.014190 4.813235 1.110140 2.182602 4.921927 2.803602 6.157862 2.176795 4.231602 6.762580 4.735334 5.270929 4.486759 4.759851 5.856716 0.000000 4.117520 7.447757 6.000575 4.342896 2.727529 10.121377 5.254010 5.674272 6.821422 2.169868 1.110230 6.891903 2.178214 8.271743 3.477241 2.781031 8.731954 6.239436 4.241021 5.766749 7.000724 7.756591 2.537978 0.000000 2.911310 6.523083 5.572637 3.796582 2.809492 9.556393 5.308018 4.846643 6.112156 2.179114 1.108259 6.150893 2.190769 7.632690 2.727673 2.844290 8.098073 5.512744 4.281860 4.626985 6.557362 6.915914 3.085817 1.782857 0.000000 3.084516 4.490364 5.242499 3.420417 5.065854 4.173667 10.037278 2.803849 2.176956 4.912860 6.047012 1.108046 6.544738 2.185683 3.543045 7.908942 2.807383 4.189799 8.688646 2.548165 3.097335 2.532676 5.311713 6.959435 5.969025 0.000000 3.018911 4.995577 4.960232 2.749621 4.023589 4.169379 9.704286 2.815104 2.180270 3.941096 5.342729 1.107301 5.936635 2.184092 2.917587 7.428612 2.804811 4.235016 8.284188 3.111233 2.540381 3.097669 4.075473 6.105552 5.545233 1.771115 0.000000 3.541886 4.739948 3.400672 2.899310 4.285950 9.654954 4.186445 3.707634 5.197690 2.896574 2.188208 5.868956 1.108736 7.360350 2.838944 2.175987 8.270348 3.688818 2.798201 3.801384 5.472700 5.858179 3.166276 3.098942 2.532711 5.909759 5.526718 0.000000 4.531916 5.884875 3.992653 3.497927 4.186361 10.122465 4.207116 4.658107 5.925895 2.832747 2.185917 6.553370 1.111497 7.928553 3.496783 2.179755 8.803213 4.633144 2.816229 5.061454 5.899904 6.744899 2.558382 2.553260 3.106221 6.830063 6.000053 1.774856 0.000000 3.234861 3.940948 2.431264 1.023593 3.832127 7.339781 6.767880 2.138334 3.042953 2.617437 3.451829 3.775048 3.255109 5.050656 2.088238 4.754736 6.098514 2.568041 5.293285 2.965926 2.932398 3.960555 2.264003 4.268913 4.106700 4.290329 3.370265 2.854844 2.985227 0.000000 5.478374 5.636596 5.918829 4.667616 6.393010 2.715319 11.671235 4.250334 2.789576 6.264890 7.683421 2.182241 8.054547 1.111595 5.292226 9.574831 2.176218 5.217491 10.212542 4.762355 2.568899 3.133044 6.118160 8.423497 7.997498 3.101191 2.538813 7.562846 7.914168 4.988499 0.000000 5.531001 5.215790 6.181609 5.113286 7.109934 2.695129 11.974014 4.265064 2.807677 6.936109 8.208913 2.195253 8.535306 1.107304 5.680106 9.975126 2.161648 5.204403 10.567674 4.435213 3.140870 2.594844 7.021881 9.081040 8.316011 2.554740 3.107402 7.870224 8.583670 5.673327 1.779032 0.000000 5.051366 6.967010 5.825780 5.258276 5.272649 11.740576 2.810619 6.081495 7.584933 4.292119 2.802411 8.052172 2.183513 9.581050 4.718844 1.110339 10.295747 6.108927 2.183096 5.908938 7.954025 8.218553 4.779733 3.090296 2.618088 7.902672 7.623820 2.538789 3.097789 5.286878 9.881803 10.120680 0.000000 5.801646 7.786601 6.182303 5.614889 5.210542 12.138159 2.819501 6.705530 8.104365 4.262995 2.816587 8.571457 2.186903 10.031652 5.151876 1.110666 10.739253 6.717560 2.184085 6.792621 8.255118 8.874063 4.410253 2.563301 3.194948 8.621707 7.983056 3.096548 2.534880 5.359577 10.159277 10.691030 1.778885 0.000000 5.046292 7.144778 7.382260 5.269011 5.547139 2.186299 12.137597 5.232008 4.201530 5.997577 7.471793 2.757293 8.296620 2.175099 5.225321 9.769465 1.118166 6.604235 10.734947 5.373913 4.416238 4.749613 6.132615 8.073632 7.587474 3.073856 2.529227 7.980766 8.357010 5.821078 2.550058 3.081715 9.907174 10.225009 0.000000 5.204763 6.842620 7.627254 5.730831 6.456720 2.101992 12.503541 5.294346 4.240989 6.782051 8.100914 2.818855 8.842247 2.170291 5.703676 10.243556 1.107082 6.628788 11.145052 5.150886 4.782198 4.424274 7.107348 8.848015 8.021034 2.603475 3.167281 8.347022 9.062192 6.470450 3.086090 2.486153 10.233835 10.836947 1.784611 0.000000 5.969702 5.854754 4.539441 5.267197 6.679495 12.032686 2.102713 5.757189 7.271032 5.334358 4.244294 8.187373 2.805694 9.647514 5.390171 2.183982 10.681098 5.149363 1.107572 5.815495 7.479115 7.718662 5.457333 4.767209 4.452201 8.203383 7.977388 2.560969 3.131952 5.044150 9.812587 10.021712 2.539217 3.096260 10.472883 10.736940 0.000000 6.623560 6.818047 5.001703 5.635255 6.639741 12.432719 2.103025 6.423415 7.823031 5.321396 4.261018 8.709626 2.817731 10.106948 5.782742 2.185548 11.120416 5.869328 1.107628 6.719424 7.812131 8.423907 5.150334 4.450671 4.817676 8.907269 8.332999 3.123119 2.592420 5.134806 10.105236 10.608577 3.096571 2.535570 10.785530 11.322985 1.770513 0.000000 3.741543 8.013252 6.868076 4.443977 1.024898 8.522330 7.701363 5.767529 6.443064 2.108075 2.730799 5.987042 4.180350 7.128897 3.341589 5.168672 7.208704 6.812458 6.597551 5.858201 6.625086 7.476521 2.552663 2.478397 3.032750 6.079399 4.995400 4.753345 4.390071 4.591270 7.293914 8.089383 5.340632 5.040738 6.357904 7.352654 6.957213 6.738307 0.000000 2.356873 7.099302 6.426611 3.770685 1.027819 7.436880 8.038596 4.822819 5.440593 2.083906 2.962545 4.807655 4.377064 6.013945 2.474428 5.489094 6.038466 6.071334 6.874187 4.679172 5.865872 6.382891 2.960077 3.290592 2.833942 4.672631 3.932599 4.571619 4.826697 4.287258 6.401172 6.893509 5.442779 5.678504 5.305722 5.998203 6.980641 7.173321 1.709762 0.000000 7.381969 8.691630 9.353684 7.602359 8.121673 1.024788 14.562126 7.242373 5.944378 8.577018 10.025274 4.665616 10.792839 3.402187 7.690618 12.260863 2.118195 8.467076 13.156785 7.311407 6.134727 6.083737 8.706054 10.661374 10.076828 4.822384 4.886165 10.378249 10.857380 8.160786 3.708887 3.598108 12.356744 12.773575 2.602738 2.393353 12.798987 13.213176 8.911416 7.801385 0.000000 7.272642 8.027994 8.466148 6.974329 7.880667 1.025758 14.012537 6.640617 5.216479 8.148212 9.647357 4.194714 10.260837 2.757036 7.308910 11.781600 2.109468 7.717021 12.563528 6.956904 5.122796 5.409621 8.074818 10.279426 9.872556 4.724780 4.398346 9.854526 10.166373 7.358095 2.554453 3.060033 12.020283 12.286441 2.545985 2.990327 12.215208 12.490104 8.681388 7.761229 1.696328 0.000000 8.027126 8.808195 7.261642 7.597849 7.877521 14.375499 1.025303 8.409408 9.894397 6.795011 5.384631 10.636420 4.303582 12.108185 7.417725 2.882582 12.992201 7.978945 2.112611 8.485220 10.018740 10.485863 6.853182 5.283370 5.620743 10.672487 10.213679 4.780647 4.475484 7.261201 12.216950 12.627413 3.218710 2.723453 12.599362 13.074043 2.990875 2.439745 7.761473 8.297557 15.080993 14.516259 0.000000 7.520465 8.115543 6.962332 7.339684 7.910458 14.045021 1.025304 7.932721 9.481279 6.805009 5.372860 10.230684 4.296013 11.742836 7.128947 2.882453 12.633770 7.485847 2.111637 7.819068 9.770612 9.950954 7.076697 5.542734 5.326002 10.117347 9.937468 4.448654 4.793613 7.198709 11.985033 12.158553 2.714128 3.232745 12.343859 12.591466 2.436317 2.990261 7.945400 8.139834 14.734482 14.289529 1.694147 0.000000 5.802823 0.995739 2.409204 4.378820 7.859879 8.644620 7.872515 3.284732 3.880380 6.652450 6.926396 5.324838 6.115643 6.244964 5.482607 7.004840 7.675590 1.967397 6.713682 3.552572 4.115855 3.475453 6.654417 7.953388 7.112352 5.474287 5.901226 5.085834 6.150381 4.490410 6.400762 6.031180 7.236045 8.012269 8.057695 7.786014 5.789089 6.742464 8.724326 7.918556 9.558853 8.814904 8.747287 8.064455 0.000000 C12H26N4O3 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 0 248.15339999999986 AuxInfo=1/0/N:13,12,16,14,11,9,19,17,10,8,15,18,7,6,5,4,1,2,3/CRV:11.3,12.3,17.1,19.1/rA:45O1OO1NNNNCCCCCCCC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s8;s5;s10;s9;s11;s12;s1s4s10;s13;s6s14;s2s3s8;s7s16;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s4;s14;s14;s16;s16;s17;s17;s19;s19;s5;s5;s6;s6;s7;s7;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5212701 0.1417491 0.1163171 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= 13861 NPrTT= 69112 LenC2= 11554 LenP2D= 35582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.74D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 230 230 230 230 230 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -915.851343010191 -916.021336335694 -0.169993325503 -916.157501493722 -0.136165158028 -915.093734002727 1.063767490996 -916.292698099752 -1.198964097025 -916.376071275294 -0.083373175542 -916.388442590489 -0.012371315195 -916.389231013163 -0.000788422674 -916.389376550246 -0.000145537083 -916.389411932806 -0.000035382560 -916.389211537825 0.000200394981 -916.389212112278 -0.000000574453 -916.389211988562 0.000000123716 -916.389212705736 -0.000000717174 -916.389212767360 -0.000000061624 -916.389212768460 -0.000000001100 -916.389212768527 -0.000000000068 -916.389212768549 -0.000000000022 -916.389212769 18 9.119075816664e+02 -5.107934814487e+03 1.795324694302e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197644 IEndB= 197644 NGot= 402653184 MDV= 402530987 LenX= 402530987 LenY= 402471982 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652488 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= 710000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 1.64D+02 4.80D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 4.93D+01 2.60D+00. 135 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 5.38D-02 3.71D-02. 135 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 2.19D-05 3.58D-04. 64 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 1.43D-09 2.88D-06. 4 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 8.75D-14 2.58D-08. 1 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 2.27D-16 1.41D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 609 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.075 -6.153 172.018 6.633 -2.354 135.728 261.849 0.501 264.023 30.581 -11.914 273.441 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4326.700S Thu Jul 6 11:39:54 2017 -18.82887 -18.78601 -18.73626 -14.03434 -13.96772 -13.96541 -13.96436 -10.05452 -10.00177 -9.96602 -9.93881 -9.91280 -9.91162 -9.90864 -9.89504 -9.89287 -9.88862 -9.88755 -9.88484 -1.03607 -0.95684 -0.94970 -0.85582 -0.80249 -0.79105 -0.78932 -0.73479 -0.71370 -0.69203 -0.65544 -0.62953 -0.60729 -0.57415 -0.55569 -0.54078 -0.53646 -0.52055 -0.51613 -0.47646 -0.45866 -0.44832 -0.44616 -0.43684 -0.42569 -0.42085 -0.41279 -0.40504 -0.39954 -0.39488 -0.39029 -0.38380 -0.37677 -0.36390 -0.36004 -0.35510 -0.34261 -0.33678 -0.33108 -0.32707 -0.31550 -0.31110 -0.30643 -0.29808 -0.29691 -0.29302 -0.29090 -0.28787 -0.27962 -0.27668 -0.25207 -0.22450 -0.20956 -0.17593 -0.16665 -0.16523 -0.06866 -0.02767 0.02199 0.05295 0.06746 0.07002 0.07173 0.08294 0.09200 0.09727 0.10674 0.11436 0.11942 0.12193 0.12648 0.13283 0.13525 0.13927 0.14659 0.14852 0.15030 0.15807 0.16049 0.16213 0.16839 0.17255 0.17544 0.18421 0.18731 0.19092 0.19453 0.19767 0.20383 0.20681 0.21241 0.21734 0.22417 0.22863 0.23412 0.23896 0.24006 0.24468 0.25390 0.25646 0.27090 0.27791 0.29841 0.29929 0.30367 0.30843 0.31787 0.32125 0.32435 0.32781 0.33672 0.34159 0.35662 0.35952 0.37102 0.38250 0.38665 0.39563 0.41151 0.41938 0.42175 0.42804 0.43189 0.44061 0.44956 0.46106 0.46772 0.47212 0.47775 0.48400 0.48815 0.50133 0.50504 0.51298 0.51319 0.52208 0.53105 0.53668 0.57826 0.59293 0.60487 0.61461 0.62429 0.63721 0.65489 0.67127 0.67919 0.68664 0.69010 0.71291 0.72266 0.73682 0.76834 0.77992 0.79512 0.82063 0.83331 0.83722 0.86348 0.86873 0.87461 0.88621 0.91173 0.93397 0.94075 0.95069 0.95384 0.96389 0.97145 0.97740 0.98906 0.99231 0.99820 1.00194 1.01650 1.01999 1.04084 1.04697 1.05497 1.06274 1.08320 1.09843 1.10836 1.14567 1.15387 1.15992 1.17445 1.18183 1.19102 1.19907 1.25440 1.26307 1.27793 1.28522 1.32558 1.37125 1.40324 1.45367 1.49833 1.52647 1.55875 1.59848 1.69989 1.76004 22.39105 22.43713 22.52106 22.52869 22.58442 22.59601 22.62282 22.63735 22.66128 22.66802 22.68555 22.68893 31.47204 31.47491 31.50135 31.51367 41.44454 41.51464 41.58041 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 O O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.280876 -0.403376 -0.237186 -0.402875 -0.585439 -0.570575 -0.544865 -0.144873 -0.386548 -0.226622 -0.411843 -0.344656 -0.356842 -0.362376 0.225381 -0.361757 -0.402368 0.134708 -0.415459 0.290771 0.201732 0.230387 0.212133 0.194146 0.222775 0.206740 0.217143 0.211251 0.181968 0.322756 0.181712 0.217730 0.191003 0.183456 0.186531 0.210629 0.209664 0.207719 0.257688 0.302035 0.273160 0.257513 0.259906 0.260812 0.387088 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N N N N C C C C C C C C C C C C -0.280876 -0.016288 -0.237186 -0.080120 -0.025716 -0.039902 -0.024147 0.145897 0.045572 -0.014488 0.005077 0.079226 0.036378 0.037066 0.225381 0.012702 -0.005207 0.134708 0.001923 0.00000 -1.76899462e-01 -2.82242669e-01 -5.04591373e-01 2.01075309e+02 -6.15343824e+00 1.72017617e+02 6.63252843e+00 -2.35428794e+00 1.35727585e+02 -7.6976 -5.6683 -0.0010 -0.0006 0.0006 5.8383 14.8125 18.6186 36.9962 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.0833 17.7288 36.9732 44.6838 48.0048 52.8400 55.7195 66.8694 80.6429 88.1027 111.3467 121.0655 130.7487 136.5084 147.4444 167.0101 182.9586 221.8482 242.8299 253.4520 263.7537 267.4689 294.3872 299.3389 307.8444 336.3882 371.2123 423.5869 434.7208 467.8880 493.5633 540.9810 581.0903 600.8888 605.8933 610.9838 612.9288 650.0931 666.0149 700.2235 721.0719 728.6607 737.8721 774.0265 790.0754 836.2631 887.5871 893.8728 939.3158 942.8659 976.6942 992.1381 1003.1226 1015.0044 1032.0182 1048.5857 1051.4468 1060.9764 1066.5019 1087.1130 1093.3571 1095.3051 1098.9026 1116.6484 1124.2621 1148.7470 1175.4394 1209.0339 1220.4508 1225.4302 1230.5111 1238.7568 1251.7020 1278.9406 1280.2271 1287.2331 1290.9671 1295.4532 1297.7318 1314.5019 1315.1292 1327.8754 1335.0628 1336.2487 1347.8162 1354.0815 1358.7899 1388.6364 1389.5769 1452.8011 1456.1338 1457.4349 1463.2421 1466.0810 1477.3876 1480.2491 1493.4018 1494.2291 1587.9193 1639.6105 1641.6548 1644.6331 1650.7749 2873.5523 2951.4312 2955.5038 2955.8581 2960.8624 2965.8689 2975.1428 2982.5909 2986.1627 2994.0701 3010.3670 3013.4979 3022.7841 3027.5466 3037.4896 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