Gaussian 09 GINC-KIMIK2124 CBGUSER 000068746 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 690.9130100000006 0 1 AuxInfo=1/0/N:22,17,11,12,13,14,27,18,16,15,26,24,20,21,19,23,25,3,2,1,10,9,8,6,5,7,4/E:(3,4)(5,6)/CRV:7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2,24.1,26.1/rA:47IIIOOO1O1NN2NCCCCC3CCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s8;s8;s4s11;s4s12;s8s9;;s15;s10s16;s9;;s1s19s20;s16;s6s10s20;s2s19;s5s7s16;s3s20;s24s26;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s17;s17;s18;s18;s10;s22;s22;s22;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11113.inp" -scrdir="/scratch/" chk=000068746.chk nprocshared=8 mem=31GB #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 000068746 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 47 127 127 127 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 5 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 4 4 5 5 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 16 16 17 17 17 18 18 19 19 20 20 20 22 22 22 24 26 27 21 24 26 13 14 25 47 23 25 11 12 15 15 19 18 23 42 13 28 29 14 30 31 32 33 34 35 17 18 22 25 36 37 38 39 40 41 21 24 21 23 26 43 44 45 27 27 46 2.1237 2.0975 2.0999 1.4299 1.4299 1.3587 0.9809 1.2394 1.2241 1.4609 1.4608 1.3521 1.3009 1.405 1.4453 1.3957 1.0161 1.5239 1.0971 1.091 1.5237 1.0962 1.0954 1.0946 1.0968 1.0968 1.0946 1.5139 1.5293 1.5299 1.5195 1.0975 1.087 1.0963 1.0967 1.096 1.096 1.3951 1.395 1.395 1.4631 1.3949 1.0953 1.0956 1.0947 1.3949 1.3947 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 13 25 11 11 12 15 18 18 23 8 8 8 13 13 28 8 8 8 14 14 30 4 4 4 11 11 32 4 4 4 12 12 34 8 8 9 18 18 18 22 22 25 15 15 15 37 37 38 10 10 10 16 16 40 9 9 21 21 21 23 1 1 19 16 16 16 43 43 44 6 6 10 2 2 19 5 5 7 3 3 20 24 24 26 4 5 8 8 8 9 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 14 47 12 15 15 19 23 42 42 13 28 29 28 29 29 14 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 9 17 17 22 25 36 25 36 36 37 38 39 38 39 39 16 40 41 40 41 41 21 24 24 23 26 26 19 20 20 43 44 45 44 45 45 10 20 20 19 27 27 7 16 16 20 27 27 26 46 46 110.9423 111.8625 114.9906 122.2128 122.2128 118.472 123.2401 117.859 118.9007 109.2912 107.8445 116.1402 109.434 107.1854 106.8019 109.2895 108.4887 111.9926 110.067 109.1923 107.79 110.3543 107.7226 109.3503 110.0606 111.4679 107.7765 110.3548 109.2774 107.8701 111.4287 110.0532 107.7535 128.7054 115.1365 116.1581 111.9255 109.2619 108.5168 110.1351 109.129 107.768 119.6004 109.0367 108.86 105.2626 104.3488 109.3533 112.3097 106.9089 108.5973 111.3087 109.9841 107.5539 120.3863 119.6358 119.9779 120.4113 119.9977 119.5909 119.6702 120.322 120.0074 110.7717 111.1026 110.8275 107.5039 108.178 108.3313 123.1643 120.1537 116.6727 122.2864 117.7033 120.0101 122.8575 112.1487 124.99 122.6379 117.3586 120.0035 120.0034 119.9551 120.0416 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 14 14 14 13 13 13 47 47 12 12 12 15 15 15 11 11 11 15 15 15 11 11 12 12 19 19 15 15 23 23 23 42 42 42 18 18 42 42 8 8 8 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 8 8 8 9 9 9 22 22 22 25 25 25 36 36 36 18 18 18 25 25 25 36 36 36 18 18 22 22 36 36 9 9 24 24 9 9 21 21 23 23 26 26 21 21 26 26 21 21 23 23 2 2 19 19 3 3 20 20 4 4 4 4 4 4 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 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 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 24 24 24 24 26 26 26 26 13 13 13 14 14 14 25 25 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 19 19 18 18 18 18 18 18 23 23 23 23 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 21 21 21 21 24 24 24 24 21 21 21 21 23 23 23 23 26 26 26 26 27 27 27 27 27 27 27 27 11 32 33 12 34 35 7 16 13 28 29 13 28 29 14 30 31 14 30 31 9 17 9 17 8 17 21 24 16 40 41 16 40 41 6 20 6 20 4 32 33 4 32 33 4 32 33 4 34 35 4 34 35 4 34 35 37 38 39 37 38 39 10 40 41 10 40 41 10 40 41 43 44 45 43 44 45 43 44 45 5 7 5 7 5 7 1 20 1 20 2 27 2 27 1 19 1 19 6 10 6 10 3 27 3 27 26 46 26 46 24 46 24 46 -61.7907 178.0341 61.1663 61.8063 -61.0531 -177.9365 0.2796 179.6064 -51.7411 67.141 -173.1061 136.8444 -104.2734 15.4795 51.7541 -68.2683 172.8838 -136.8315 103.1461 -15.7018 170.7165 -9.196 -0.0808 -179.9933 -179.9176 -0.0058 89.9778 -89.9956 -90.0008 147.6364 31.8583 90.1493 -32.2136 -147.9916 0.0049 -178.8802 179.8534 0.9682 54.9535 173.7124 -66.7588 -62.9365 55.8224 175.3513 -178.4023 -59.6433 59.8855 -54.9806 66.6127 -173.9173 64.0674 -174.3393 -54.8693 -177.7962 -56.2029 63.2672 -175.5746 63.342 -55.8883 4.5015 -116.582 124.1878 176.8662 -63.2988 55.8004 -60.8754 58.9596 178.0588 56.3792 176.2142 -64.6865 -179.7773 60.8044 -59.6928 58.4645 -60.9539 178.5489 -59.6473 -179.0656 60.4372 150.8045 -29.8857 -85.8687 93.4411 33.0783 -147.6119 -0.1883 -179.973 179.785 0.0003 -0.1438 179.9753 179.8828 0.0018 0.1607 179.944 -179.7791 0.0042 90.0594 -91.0199 -90.0005 88.9202 -179.9388 -0.0107 0.1208 -179.951 -179.8946 0.0919 -0.0083 179.9783 179.9446 -0.0419 0.0128 -179.9738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 256 282 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 47 47 47 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= 19900 NPrTT= 98928 LenC2= 16454 LenP2D= 50004. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 313 RedAO= T EigKep= 3.85D-04 NBF= 313 NBsUse= 313 1.00D-06 EigRej= -1.00D+00 NBFU= 313 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00084 0.00182 0.00360 0.00588 0.00778 0.00798 0.01162 0.01206 0.01259 0.01728 0.01741 0.01863 0.01884 0.02008 0.02082 0.02092 0.02134 0.02154 0.02167 0.02171 0.02198 0.02265 0.02410 0.02806 0.03433 0.03576 0.04100 0.04258 0.04315 0.04507 0.04748 0.05033 0.05042 0.05145 0.05509 0.05539 0.05601 0.05692 0.05849 0.05891 0.06270 0.06371 0.07084 0.07298 0.08961 0.09051 0.09137 0.09175 0.09587 0.10939 0.11483 0.11659 0.13134 0.13215 0.13255 0.14002 0.14309 0.15124 0.15672 0.15849 0.15862 0.16002 0.16015 0.16052 0.16087 0.16287 0.16750 0.16846 0.17239 0.17860 0.18839 0.21884 0.22123 0.22738 0.23007 0.23951 0.24678 0.24909 0.24984 0.25008 0.25032 0.25060 0.25136 0.25332 0.25794 0.26487 0.28564 0.28791 0.29166 0.29880 0.29983 0.30217 0.30636 0.31393 0.33611 0.33895 0.33993 0.34012 0.34043 0.34084 0.34109 0.34115 0.34160 0.34180 0.34204 0.34241 0.34279 0.34290 0.34323 0.34546 0.35012 0.35031 0.35224 0.35610 0.35923 0.37998 0.39334 0.39947 0.40542 0.42760 0.43276 0.44969 0.45838 0.46249 0.46565 0.46680 0.47488 0.48170 0.51171 0.52173 0.54962 0.72862 0.86248 0.91917 RFO step: Lambda=-5.63260825D-08. 1 2 3 0.00089824 0.00000131 0.00000000 0.00000445 0.00000444 0.00000444 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 4.07859 4.06960 4.07068 2.77494 2.79251 2.64160 1.88193 2.39467 2.37237 2.78811 2.79960 2.61365 2.49427 2.62229 2.77193 2.60402 1.93357 2.92304 2.09657 2.08043 2.90787 2.09455 2.08205 2.08372 2.10197 2.09947 2.08204 2.87842 2.92727 2.93137 2.87893 2.09402 2.07995 2.08791 2.08793 2.08867 2.08452 2.71138 2.70664 2.67459 2.87745 2.67908 2.08209 2.08904 2.08642 2.65901 2.66561 2.06249 1.92257 1.90805 1.98077 2.19019 2.11220 2.21327 2.13211 2.04570 2.10085 1.91496 1.90470 1.93751 1.90066 1.91622 1.88922 1.91293 1.90189 1.88277 1.91219 1.94924 1.90408 1.93986 1.84335 1.91910 1.93368 1.91432 1.91244 1.93710 1.91438 1.83778 1.91807 1.94039 1.91464 2.06344 2.05999 2.15965 1.94270 1.92398 1.89447 1.94318 1.89461 1.86225 1.91167 1.94230 1.94725 1.88601 1.88201 1.89260 1.96952 1.90249 1.87431 1.91620 1.89956 1.90029 2.12828 2.13517 2.01504 2.11610 2.05894 2.10695 2.03782 2.09075 2.15458 1.93644 1.93847 1.91318 1.89229 1.89472 1.88750 2.15986 2.13014 1.99313 2.08325 2.05884 2.14090 2.11816 1.95425 2.21075 2.11547 2.05393 2.11375 2.08305 2.09812 2.10201 -1.02370 -3.12190 1.09939 1.03091 -1.09189 3.13230 0.01025 -3.12430 -0.94758 1.13363 -3.06872 2.18523 -2.01674 0.06409 0.95499 -1.13736 3.08080 -2.17826 2.01257 -0.05245 -3.13095 0.02531 0.00125 -3.12568 3.09363 -0.06353 1.74666 -1.50356 -1.74253 2.40691 0.35081 1.29726 -0.83649 -2.89259 -0.03432 3.11866 -3.07096 0.08203 0.97076 3.01459 -1.15511 -1.11294 0.93089 3.04437 3.10462 -1.13474 0.97874 -0.97934 1.14129 -3.01875 1.10670 -3.05585 -0.93271 -3.06480 -0.94417 1.17898 3.09064 1.00635 -1.11012 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0.00032 0.00032 0.00036 0.00029 0.00028 0.00033 0.00013 0.00014 0.00010 0.00010 0.00011 0.00007 0.00009 0.00011 0.00007 -0.00031 -0.00032 -0.00029 -0.00021 -0.00022 -0.00019 -0.00052 -0.00059 -0.00058 -0.00044 -0.00052 -0.00050 -0.00049 -0.00056 -0.00054 -0.00006 -0.00004 -0.00006 -0.00009 -0.00007 -0.00009 -0.00010 -0.00009 -0.00011 -0.00003 0.00000 0.00005 0.00008 0.00004 0.00008 -0.00013 -0.00007 -0.00015 -0.00008 0.00026 0.00011 0.00027 0.00012 -0.00002 -0.00008 0.00006 -0.00001 -0.00059 -0.00059 -0.00067 -0.00067 0.00012 0.00006 0.00019 0.00014 -0.00022 -0.00017 -0.00007 -0.00003 -0.00008 -0.00013 -0.00002 -0.00007 0.00013 0.00010 0.00011 0.00011 0.00010 0.00000 0.00000 -0.00002 0.00004 0.00001 0.00005 -0.00001 0.00012 0.00020 0.00005 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00004 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00011 0.00002 0.00016 -0.00006 -0.00001 0.00002 0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00005 0.00004 0.00003 0.00003 -0.00001 0.00001 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0.00075 0.00089 0.00102 0.00098 0.00000 0.00016 -0.00025 -0.00008 0.00032 0.00027 0.00037 0.00047 0.00043 0.00053 0.00040 0.00036 0.00046 0.00016 0.00016 0.00013 0.00012 0.00012 0.00009 0.00017 0.00018 0.00015 -0.00046 -0.00043 -0.00041 -0.00046 -0.00042 -0.00040 -0.00041 -0.00053 -0.00054 -0.00043 -0.00055 -0.00056 -0.00033 -0.00045 -0.00046 -0.00005 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 -0.00009 -0.00008 -0.00007 -0.00002 0.00006 -0.00001 0.00007 -0.00006 0.00002 -0.00028 -0.00044 -0.00014 -0.00030 0.00063 0.00043 0.00050 0.00030 -0.00002 0.00014 -0.00005 0.00011 -0.00001 -0.00018 0.00003 -0.00014 0.00008 0.00009 0.00005 0.00006 -0.00032 -0.00024 -0.00012 -0.00004 -0.00008 -0.00015 -0.00009 -0.00016 4.07873 4.06970 4.07079 2.77505 2.79261 2.64160 1.88193 2.39465 2.37241 2.78812 2.79965 2.61364 2.49438 2.62250 2.77198 2.60399 1.93357 2.92306 2.09656 2.08043 2.90792 2.09455 2.08203 2.08373 2.10198 2.09946 2.08205 2.87831 2.92729 2.93153 2.87887 2.09401 2.07997 2.08795 2.08795 2.08867 2.08451 2.71139 2.70659 2.67463 2.87749 2.67911 2.08209 2.08905 2.08641 2.65905 2.66562 2.06249 1.92257 1.90807 1.98067 2.19020 2.11226 2.21274 2.13210 2.04575 2.10083 1.91492 1.90464 1.93750 1.90056 1.91643 1.88923 1.91293 1.90179 1.88284 1.91232 1.94909 1.90413 1.93978 1.84331 1.91909 1.93376 1.91433 1.91248 1.93719 1.91439 1.83773 1.91797 1.94044 1.91464 2.06336 2.06002 2.15970 1.94272 1.92396 1.89446 1.94317 1.89453 1.86234 1.91165 1.94227 1.94733 1.88601 1.88202 1.89256 1.96949 1.90245 1.87441 1.91614 1.89960 1.90030 2.12837 2.13511 2.01501 2.11614 2.05889 2.10696 2.03780 2.09072 2.15463 1.93637 1.93845 1.91312 1.89232 1.89481 1.88754 2.15986 2.13009 1.99318 2.08332 2.05874 2.14094 2.11812 1.95432 2.21072 2.11547 2.05391 2.11377 2.08302 2.09812 2.10204 -1.02368 -3.12191 1.09936 1.03069 -1.09205 3.13216 0.01028 -3.12418 -0.94794 1.13309 -3.06930 2.18292 -2.01923 0.06156 0.95509 -1.13736 3.08077 -2.17630 2.01443 -0.05063 -3.12892 0.02734 0.00119 -3.12574 3.09480 -0.06236 1.74547 -1.50489 -1.74187 2.40770 0.35156 1.29814 -0.83547 -2.89161 -0.03432 3.11883 -3.07120 0.08195 0.97107 3.01486 -1.15474 -1.11247 0.93132 3.04490 3.10502 -1.13438 0.97920 -0.97919 1.14146 -3.01862 1.10681 -3.05573 -0.93262 -3.06463 -0.94399 1.17912 3.09018 1.00592 -1.11054 -0.03587 -2.12013 2.04660 3.09309 -1.06419 1.01421 -1.02492 1.10099 -3.10379 1.00904 3.13495 -1.06984 -3.13773 1.03942 -1.04530 0.99118 -1.11485 3.08362 -1.05372 3.12343 1.03871 3.10970 -0.02431 -1.00856 2.14062 1.05581 -2.07820 -0.10958 3.02439 3.13377 -0.01544 0.09370 -3.02665 3.13310 0.01275 0.05284 -3.08091 -3.14094 0.00850 1.55724 -1.59569 -1.53074 1.59951 -3.13014 0.00197 -0.04044 3.09167 -3.12402 0.01332 -0.00339 3.13395 3.12800 -0.00933 -0.00443 3.14142 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000010 0.004444 0.000898 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.894249e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 4 4 5 5 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 16 16 17 17 17 18 18 19 19 20 20 20 22 22 22 24 26 27 21 24 26 13 14 25 47 23 25 11 12 15 15 19 18 23 42 13 28 29 14 30 31 32 33 34 35 17 18 22 25 36 37 38 39 40 41 21 24 21 23 26 43 44 45 27 27 46 2.1583 2.1535 2.1541 1.4684 1.4777 1.3979 0.9959 1.2672 1.2554 1.4754 1.4815 1.3831 1.3199 1.3877 1.4668 1.378 1.0232 1.5468 1.1095 1.1009 1.5388 1.1084 1.1018 1.1027 1.1123 1.111 1.1018 1.5232 1.549 1.5512 1.5235 1.1081 1.1007 1.1049 1.1049 1.1053 1.1031 1.4348 1.4323 1.4153 1.5227 1.4177 1.1018 1.1055 1.1041 1.4071 1.4106 1.0914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 13 25 11 11 12 15 18 18 23 8 8 8 13 13 28 8 8 8 14 14 30 4 4 4 11 11 32 4 4 4 12 12 34 8 8 9 18 18 18 22 22 25 15 15 15 37 37 38 10 10 10 16 16 40 9 9 21 21 21 23 1 1 19 16 16 16 43 43 44 6 6 10 2 2 19 5 5 7 3 3 20 24 24 26 4 5 8 8 8 9 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 14 47 12 15 15 19 23 42 42 13 28 29 28 29 29 14 30 31 30 31 31 11 32 33 32 33 33 12 34 35 34 35 35 9 17 17 22 25 36 25 36 36 37 38 39 38 39 39 16 40 41 40 41 41 21 24 24 23 26 26 19 20 20 43 44 45 44 45 45 10 20 20 19 27 27 7 16 16 20 27 27 26 46 46 110.1552 109.3233 113.4896 125.4884 121.0201 126.8112 122.1611 117.2098 120.3699 109.7192 109.1314 111.0111 108.8996 109.7916 108.2442 109.6026 108.9702 107.8751 109.5606 111.6831 109.096 111.1457 105.6159 109.9564 110.7917 109.6826 109.575 110.9877 109.6858 105.2972 109.8973 111.1763 109.7007 118.2266 118.0288 123.7388 111.3082 110.2359 108.5451 111.3359 108.5531 106.6991 109.5305 111.2856 111.5693 108.0603 107.8311 108.4378 112.8455 109.0047 107.3898 109.7904 108.8368 108.8788 121.9417 122.3363 115.4535 121.2433 117.9688 120.7195 116.7587 119.7914 123.4485 110.9501 111.066 109.6172 108.42 108.5597 108.146 123.7506 122.0479 114.1981 119.3613 117.963 122.6648 121.3616 111.9701 126.6669 121.2073 117.6815 121.109 119.35 120.2133 120.4363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 14 14 14 13 13 13 47 47 12 12 12 15 15 15 11 11 11 15 15 15 11 11 12 12 19 19 15 15 23 23 23 42 42 42 18 18 42 42 8 8 8 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 8 8 8 9 9 9 22 22 22 25 25 25 36 36 36 18 18 18 25 25 25 36 36 36 18 18 22 22 36 36 9 9 24 24 9 9 21 21 23 23 26 26 21 21 26 26 21 21 23 23 2 2 19 19 3 3 20 4 4 4 4 4 4 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 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 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 24 24 24 24 26 26 26 13 13 13 14 14 14 25 25 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 19 19 18 18 18 18 18 18 23 23 23 23 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 21 21 21 21 24 24 24 24 21 21 21 21 23 23 23 23 26 26 26 26 27 27 27 27 27 27 27 11 32 33 12 34 35 7 16 13 28 29 13 28 29 14 30 31 14 30 31 9 17 9 17 8 17 21 24 16 40 41 16 40 41 6 20 6 20 4 32 33 4 32 33 4 32 33 4 34 35 4 34 35 4 34 35 37 38 39 37 38 39 10 40 41 10 40 41 10 40 41 43 44 45 43 44 45 43 44 45 5 7 5 7 5 7 1 20 1 20 2 27 2 27 1 19 1 19 6 10 6 10 3 27 3 27 26 46 26 46 24 46 24 -58.6535 -178.8716 62.9905 59.0667 -62.5606 179.4674 0.5871 -179.0089 -54.2925 64.9524 -175.8248 125.2045 -115.5506 3.6722 54.717 -65.1661 176.517 -124.8051 115.3118 -3.0051 -179.39 1.45 0.0717 -179.0883 177.2518 -3.6399 100.0762 -86.1475 -99.8394 137.9058 20.0998 74.3273 -47.9275 -165.7335 -1.9663 178.6862 -175.9528 4.6998 55.6204 172.7231 -66.1832 -63.7667 53.336 174.4297 177.8815 -65.0158 56.0779 -56.1122 65.3912 -172.9617 63.4091 -175.0874 -53.4403 -175.6001 -54.0967 67.5504 177.0806 57.6597 -63.6055 -2.0293 -121.4503 117.2845 177.2445 -60.9429 58.1411 -58.6989 63.1136 -177.8023 57.8325 179.645 -61.2709 -179.776 59.5564 -59.8893 56.7925 -63.875 176.6792 -60.3688 178.9637 59.518 178.1738 -1.3961 -57.7856 122.6444 60.4967 -119.0733 -6.2624 173.3099 179.56 -0.8677 5.3324 -173.4388 179.4846 0.7135 3.0285 -176.5314 -179.9594 0.4808 89.2237 -91.4164 -87.7066 91.6532 -179.3482 0.1078 -2.3196 177.1363 -178.9752 0.7771 -0.1877 179.5646 179.2258 -0.526 -0.2487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 690.9130100000006 AuxInfo=1/0/N:22,17,11,12,13,14,27,18,16,15,26,24,20,21,19,23,25,3,2,1,10,9,8,6,5,7,4/E:(3,4)(5,6)/CRV:7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2,24.1,26.1/rA:47IIIOOO1O1NN2NCCCCC3CCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s8;s8;s4s11;s4s12;s8s9;;s15;s10s16;s9;;s1s19s20;s16;s6s10s20;s2s19;s5s7s16;s3s20;s24s26;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s17;s17;s18;s18;s10;s22;s22;s22;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.107074 0.000000 6.126816 5.957087 0.000000 7.041568 6.493734 11.088644 0.000000 4.047233 9.438356 7.666512 9.629750 0.000000 3.684875 7.053394 3.714459 10.333782 5.148632 0.000000 4.912713 9.024411 6.591328 10.145229 2.269184 5.152314 0.000000 4.489706 4.546666 8.359063 2.800886 7.425605 7.583022 7.785718 0.000000 3.219880 3.257260 6.293319 5.044303 6.870644 5.566623 7.100273 2.391681 0.000000 3.755591 7.085586 3.753869 9.928962 3.931138 2.318767 3.121729 7.190240 5.614856 0.000000 5.297502 5.577101 9.209871 2.425450 7.524874 8.496043 7.804990 1.460851 3.701835 7.758629 0.000000 5.023958 5.083849 9.234582 2.425272 8.256522 8.198472 8.895878 1.460761 2.952482 8.151612 2.463934 0.000000 6.732943 6.033404 10.377582 1.429899 9.024681 9.890900 9.272555 2.434620 4.749653 9.208382 1.523922 2.850825 0.000000 6.529186 5.600875 10.398225 1.429874 9.616804 9.647516 10.168443 2.434361 4.217664 9.527221 2.850775 1.523725 2.355998 0.000000 3.653289 3.699395 7.007284 4.125551 6.788270 6.387229 6.949077 1.352070 1.300890 6.004733 2.463325 2.463246 3.603836 3.603512 0.000000 4.415653 9.252027 6.044590 10.940278 2.389925 3.545697 2.437379 8.396695 7.181234 2.470952 8.786834 9.247014 10.307242 10.685048 7.440547 0.000000 3.938861 3.972870 6.488638 4.939255 6.308802 6.280421 6.037959 2.420488 2.391749 5.380113 2.784937 3.806223 4.011531 4.746211 1.513858 6.920050 0.000000 4.670426 8.527925 4.647385 11.104365 3.643108 2.871080 2.830257 8.421199 6.946414 1.445297 8.905832 9.355123 10.390895 10.761535 7.303524 1.529264 6.670133 0.000000 3.064212 3.077557 4.888709 6.355196 6.525079 4.484048 6.458900 3.629829 1.404990 4.537847 4.764751 4.352348 5.894535 5.580934 2.325722 6.405507 2.640974 5.932047 0.000000 3.073658 4.886251 3.084631 8.551352 5.498136 2.344842 5.125497 5.753782 3.703425 2.433526 6.668045 6.558716 7.977302 7.889863 4.444488 4.592160 4.199383 3.797797 2.416338 0.000000 2.123698 4.382901 4.388519 7.242313 5.372727 3.223732 5.382395 4.455660 2.429626 3.297360 5.447463 5.197305 6.760446 6.569146 3.195664 5.059777 3.246507 4.633056 1.395062 1.394981 0.000000 5.816945 10.753162 7.110087 12.347887 3.151499 4.641222 3.285456 9.864749 8.688193 3.822300 10.204448 10.683260 11.726961 12.127665 8.947533 1.529900 8.421038 2.535049 7.915830 6.017927 6.555419 0.000000 3.258262 6.348991 3.287561 9.597876 4.705100 1.239356 4.375791 6.812697 4.910072 1.395745 7.621503 7.602855 9.025044 9.009718 5.574219 3.339697 5.257002 2.499703 3.758674 1.463076 2.480494 4.670624 0.000000 4.382421 2.097451 4.334781 7.000497 7.592635 4.992255 7.194550 4.444658 2.420446 5.035558 5.524753 5.184902 6.459617 6.184025 3.185743 7.207066 3.241269 6.470395 1.395046 2.789766 2.416035 8.693878 4.252816 0.000000 4.297652 9.117238 6.663088 10.130851 1.358671 4.541372 1.224125 7.735519 6.915833 2.937819 7.897305 8.694985 9.406890 10.056918 6.908799 1.519548 6.238371 2.486132 6.315630 4.912797 5.106197 2.500029 3.988396 7.194442 0.000000 4.389011 4.336163 2.099911 9.040911 6.730667 3.212049 6.026328 6.299352 4.195040 3.269475 7.230399 7.138130 8.403160 8.327062 4.948853 5.657037 4.600448 4.593858 2.790071 1.394902 2.416082 7.010159 2.470202 2.415925 6.000850 0.000000 4.913449 3.010877 3.007784 8.347496 7.681813 4.475265 7.004395 5.745216 3.697355 4.517307 6.731291 6.548830 7.723979 7.572164 4.437315 6.886770 4.195317 5.901159 2.416291 2.415925 2.789777 8.296053 3.751519 1.394904 7.058436 1.394719 0.000000 5.150660 6.489261 9.689972 2.701839 7.063696 8.581834 7.599489 2.078438 4.191955 7.838926 1.097082 2.756356 2.153708 3.279075 3.054090 8.561656 3.401630 8.868388 5.260710 6.974318 5.721792 9.910012 7.764147 6.206265 7.607321 7.712288 7.376927 0.000000 5.423972 5.569842 8.839115 3.342144 7.257546 8.388692 7.254735 2.174585 3.982204 7.383194 1.091030 3.440026 2.120187 3.830341 2.682539 8.477310 2.368546 8.518567 4.784188 6.478601 5.398334 9.888114 7.404567 5.428488 7.503535 6.967679 6.503719 1.756680 0.000000 4.845241 6.041152 9.706515 2.719706 7.878319 8.260327 8.774121 2.085957 3.501352 8.243517 2.774538 1.096248 3.298702 2.160965 3.054027 9.054043 4.324679 9.338412 4.861269 6.855763 5.462546 10.424302 7.736532 5.881437 8.474248 7.612920 7.193904 2.615805 3.797729 0.000000 4.899049 4.600247 8.809910 3.362925 8.496505 7.793702 9.139625 2.128909 2.591792 8.025969 3.412449 1.095425 3.821953 2.149211 2.611552 9.242806 4.103332 9.263169 3.961617 6.209865 4.878676 10.688100 7.306199 4.727832 8.864709 6.724343 6.092008 3.766703 4.279939 1.770737 0.000000 7.427312 6.991805 11.138002 2.048308 9.304270 10.640460 9.525260 3.383850 5.713996 9.786930 2.159801 3.838272 1.094569 3.290181 4.503787 10.751062 4.679720 10.903085 6.798837 8.757068 7.574400 12.121787 9.731775 7.375465 9.730865 9.211603 8.585548 2.461678 2.448765 4.104022 4.858363 0.000000 7.154852 5.442048 10.155321 2.070444 9.600348 10.051932 9.641953 2.762317 4.786853 9.370597 2.179124 3.261187 1.096754 2.613698 3.704135 10.696062 4.011364 10.626831 5.836223 7.991551 6.854314 12.155121 9.149818 6.166840 9.848268 8.235782 7.410327 3.076150 2.472384 3.973468 4.035445 1.770302 0.000000 6.959626 4.950042 10.175352 2.069573 10.165038 9.808067 10.516130 2.760342 4.250511 9.686851 3.258991 2.178523 2.611719 1.096834 3.702130 11.064127 4.753472 10.992957 5.513491 7.901723 6.661766 12.546025 9.133174 5.872128 10.477725 8.155695 7.248415 3.955857 4.051290 3.080238 2.481294 3.589327 2.386797 0.000000 7.104952 6.334828 11.170068 2.050152 10.282765 10.244973 10.997914 3.383706 4.936223 10.302458 3.839377 2.159527 3.291387 1.094560 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6.415469 10.730551 10.250661 10.417649 9.660855 12.677582 11.895265 11.613925 12.256611 3.090184 7.085866 8.040632 8.855361 0.000000 5.060166 9.026334 4.691978 12.122324 4.581008 2.437321 3.933995 9.362684 7.441199 2.082210 10.471492 9.764829 11.792665 11.174024 8.230681 2.172494 8.215856 1.103081 6.406105 4.056992 5.014345 2.771488 2.561951 6.878515 3.468575 4.852663 6.242343 10.636464 10.384515 9.901353 9.074713 12.653908 11.847877 11.209198 11.669917 2.497230 7.375874 8.324438 9.145602 1.796500 0.000000 3.852562 6.888021 4.009932 10.133523 4.155739 3.240628 2.370641 7.265877 5.490290 1.023203 8.218619 8.019463 9.541235 9.362880 6.001156 2.931883 5.619609 2.138020 4.432593 2.571367 3.280704 4.345644 2.090810 4.862187 2.858701 3.333668 4.432093 8.527383 7.927426 8.321104 7.509731 10.343647 9.493724 9.304451 10.072547 3.277587 4.672432 5.748450 6.449369 2.431268 2.986685 0.000000 6.108789 11.514279 8.269408 13.116848 2.604417 5.571441 3.937747 10.453694 9.168654 4.700863 11.233121 10.931961 12.730350 12.463172 9.580511 2.200553 9.410178 3.521606 8.551265 6.828934 7.184773 1.101795 5.541858 9.441115 2.778560 7.965894 9.203231 11.053851 11.096581 10.727704 10.520044 13.379089 13.061042 12.788435 12.955913 2.524506 8.804495 9.061274 10.422721 3.818844 3.783640 5.086259 0.000000 6.680086 11.355867 7.389213 13.743846 3.345770 5.401917 3.594796 10.954496 9.447291 4.200513 11.783811 11.544332 13.256066 13.038877 9.912454 2.204793 9.598050 2.818811 8.609162 6.588549 7.243912 1.105473 5.255773 9.261921 2.837785 7.487662 8.787599 11.759157 11.546176 11.502315 11.071185 13.948102 13.446599 13.221600 13.606987 3.103245 8.827556 9.370531 10.532628 2.617134 3.128988 4.546619 1.790463 0.000000 6.174518 11.187051 7.241467 13.407568 3.921682 4.537481 4.490967 10.712699 9.111460 4.149773 11.677399 11.080846 13.106389 12.581008 9.745048 2.185241 9.708467 2.798677 8.315173 6.255969 6.886318 1.104084 4.790940 9.044931 3.489050 7.261840 8.605462 11.617241 11.605730 10.982417 10.506483 13.865941 13.341531 12.805803 13.022938 2.500002 9.002582 9.557866 10.716330 3.163535 2.554648 4.822953 1.790906 1.789223 0.000000 6.060108 3.117325 3.117805 8.843407 9.171209 5.416110 7.421751 6.656325 4.638303 5.417157 7.810756 7.141707 8.420233 7.805710 5.451476 7.895996 5.518704 6.784569 3.473784 3.451309 3.902028 9.282835 4.731973 2.171799 8.016393 2.177324 1.091423 8.647674 7.689761 8.014470 6.428633 9.408207 7.844098 7.156439 8.462901 7.848472 4.739903 6.472920 5.722365 7.071647 6.973478 5.231915 10.091824 9.546691 9.418029 0.000000 5.185947 10.123066 8.482227 11.092735 0.995876 6.478777 2.384455 8.462542 7.719451 4.797989 8.885306 9.290616 10.427826 10.759498 7.666151 3.288200 7.109479 4.483534 7.366559 6.451398 6.335764 3.842489 5.807951 8.349445 1.966496 7.582528 8.459757 8.677490 8.523968 9.107242 9.184837 10.898846 10.783067 11.108723 11.446149 3.555219 6.648645 6.490815 8.013577 4.687665 5.390174 4.489081 3.506667 4.099042 4.873400 9.383757 0.000000 0.1044482 0.0617034 0.0422849 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 305 305 305 305 305 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 19900 NPrTT= 98928 LenC2= 16082 LenP2D= 48682. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 313 RedAO= T EigKep= 4.44D-04 NBF= 313 NBsUse= 313 1.00D-06 EigRej= -1.00D+00 NBFU= 313 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 306 306 306 306 306 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1157.28679601908 -1156.80063610511 0.486159913971 -1157.40865691189 -0.608020806783 -1157.40384858685 0.004808325038 -1157.71223952272 -0.308390935867 -1157.75272918615 -0.040489663432 -1157.76108424683 -0.008355060682 -1157.76349672185 -0.002412475014 -1157.76368718571 -0.000190463866 -1157.76375549455 -0.000068308840 -1157.76376641696 -0.000010922410 -1157.76376713215 -0.000000715185 -1157.76376743192 -0.000000299769 -1157.76376744989 -0.000000017967 -1157.76376745266 -0.000000002779 -1157.76376745328 -0.000000000613 -1157.76376745329 -0.000000000010 -1157.76376745330 -0.000000000015 -1157.76376745 18 1.130135745287e+03 -7.414287657004e+03 2.763164196888e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1223239859. IVT= 316933 IEndB= 316933 NGot= 4160749568 MDV= 2952989125 LenX= 2952989125 LenY= 2952890715 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 49141 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -8.73721979e-01 -1.74598347e+00 1.64534138e+00 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 53 53 53 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000244858 -0.006419296 -0.003121527 -0.013697106 0.003782911 0.002115294 0.013659974 0.007924194 0.004106981 -0.023309891 -0.022374841 -0.004114749 -0.005341300 -0.014135826 -0.024083646 0.023674159 0.004932150 -0.034159671 -0.007095318 0.003179489 0.046736499 -0.000288672 0.009265291 -0.004307223 -0.009084571 0.008748926 -0.031366283 -0.018058510 0.013210712 -0.005501984 -0.008192159 -0.007494388 0.002301492 -0.002822455 0.003184567 -0.005766405 0.002305264 -0.005559769 0.008441693 0.000143442 0.006549615 -0.012290468 0.035521859 0.009761393 0.034351856 -0.004810311 -0.000495725 -0.003290481 -0.009482656 -0.017865372 0.022922369 0.007010997 0.004260931 0.002259997 -0.036868897 -0.016063440 -0.018677722 -0.001592979 -0.004819410 0.008452455 0.008831378 0.000547590 -0.003490199 0.003597076 -0.005171084 0.000630051 0.017372740 -0.020184297 0.023382030 0.010836438 0.015011489 0.003818236 0.015786482 0.014571034 -0.026831404 -0.005874709 0.005077094 0.003126037 -0.003236092 0.014061739 0.005190037 -0.000482646 -0.009619660 -0.002230550 0.006745286 0.006277722 0.000091998 -0.000788376 -0.007044599 -0.006000841 0.007261662 0.004727462 0.001236657 -0.002872527 -0.005711301 0.001134012 0.001405253 0.010134112 0.005656062 0.000857333 0.010685533 0.003499850 -0.003862133 -0.003458172 -0.003517365 -0.001824467 0.000083436 -0.004403966 0.003293230 0.007821073 -0.010491181 0.000845099 -0.006766803 0.005378771 -0.003040903 -0.003102589 0.007330028 0.004520319 -0.003762727 0.004467532 0.002440397 0.001987117 -0.005200382 -0.003458634 -0.000586855 0.003934313 0.000300498 -0.004804672 -0.003334761 0.003547117 0.000273547 0.005786739 0.002634178 0.003930234 -0.003655612 -0.000262688 0.002623212 0.001279137 -0.005997322 -0.007171752 0.008206295 0.046736499 0.011597168 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1157.80425501737 -1157.80455193526 -0.000296917897 -1157.80455047939 0.000001455868 -1157.80455330112 -0.000002821720 -1157.80455372931 -0.000000428191 -1157.80455394844 -0.000000219133 -1157.80455395373 -0.000000005290 -1157.80455395397 -0.000000000245 -1157.80455395412 -0.000000000146 -1157.80455395414 -0.000000000018 -1157.80455395417 -0.000000000031 -1157.80455395 11 1.128527454167e+03 -7.302431505587e+03 2.708422732234e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1223239859. IVT= 316933 IEndB= 316933 NGot= 4160749568 MDV= 2952989125 LenX= 2952989125 LenY= 2952890715 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 49141 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.03623 0.96167 1.07325 0.75028 1.00225 0.82601 0.39521 0.76666 0.04283 0.02077 0.03039 1.03606 0.96151 0.78233 1.01698 1.02835 0.41892 0.76484 0.80838 0.02166 0.03666 0.03371 1.03649 0.96023 0.85007 0.91798 1.06144 0.51261 0.61557 0.84021 0.01903 0.02849 0.03104 1.13243 0.85934 0.95095 0.90057 1.19406 1.21461 0.99091 0.41382 0.38646 0.19724 1.13237 0.85936 0.95419 0.89335 1.23810 1.03170 1.17496 0.48022 0.25424 0.39426 1.13254 0.85916 0.97561 0.86653 1.23097 1.09724 1.04158 0.40199 0.38394 0.22878 1.13253 0.85918 0.97413 0.85752 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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 I I I O O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.094451 0.090611 0.126844 -0.240402 -0.412748 -0.218359 -0.255093 -0.129276 -0.137606 -0.321771 -0.369233 -0.367456 -0.290477 -0.306791 0.237189 -0.139987 -0.775759 -0.387939 0.502826 0.505212 -0.657560 -0.696190 0.041389 -0.512741 0.192453 -0.541092 -0.116136 0.232729 0.233036 0.227288 0.282697 0.223243 0.195860 0.209791 0.226490 0.286626 0.270140 0.249234 0.250666 0.234313 0.258510 0.354833 0.251378 0.214790 0.230999 0.273884 0.379131 0.00000 -5.19207823e-01 -2.03962354e+00 1.80547547e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3197 -5.1842 4.5891 7.0482 -187.5091 -195.7116 -206.8618 -7.0879 -3.6071 -0.2406 9.1851 0.9826 -10.1676 -7.0879 -3.6071 -0.2406 164.2659 -282.3099 -41.0172 7.3021 -97.6615 42.9617 -67.6274 -105.2987 26.3794 30.0579 -16206.5481 -6197.4963 -1517.4803 -397.9967 -120.4372 -23.6306 -388.2572 255.4236 -290.6635 -3626.5368 -2823.3656 -1298.1868 -185.5030 125.0945 -22.7499 0 -1157.804554 4.343E-9 2.137E-5 6.8288743,0.7305124,-7.5593867,-5.2697063,-2.6817906,-0.1788881 C01 [X(C17H20I3N3O4)] -0.5192078 -2.0396235 1.8054755 @ 0.000000147 -0.000009179 -0.000009952 0.000002326 0.000006375 0.000028599 0.000013569 0.000002231 0.000020724 -0.000048404 -0.000014029 -0.000024109 -0.000010648 -0.000029701 -0.000010807 -0.000000380 0.000014599 0.000005805 -0.000005527 -0.000020390 -0.000007189 0.000045972 0.000000928 -0.000004502 -0.000101839 0.000085612 -0.000035844 -0.000023518 -0.000003020 -0.000019345 -0.000030110 0.000025257 0.000006896 -0.000014987 0.000015180 0.000000700 0.000024084 -0.000005103 0.000020047 0.000034298 0.000029305 -0.000013161 0.000029012 -0.000062729 0.000037720 -0.000041704 0.000015264 0.000017293 -0.000010420 0.000016370 -0.000034750 0.000000964 -0.000009382 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0.000008629 -0.000002446 0.000004382 -0.000003800 0.000023725 -0.000006393 -0.000012032 -0.000022070 690.9130100000006 AuxInfo=1/0/N:22,17,11,12,13,14,27,18,16,15,26,24,20,21,19,23,25,3,2,1,10,9,8,6,5,7,4/E:(3,4)(5,6)/CRV:7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2,24.1,26.1/rA:47IIIOOO1O1NN2NCCCCC3CCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s8;s8;s4s11;s4s12;s8s9;;s15;s10s16;s9;;s1s19s20;s16;s6s10s20;s2s19;s5s7s16;s3s20;s24s26;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s17;s17;s18;s18;s10;s22;s22;s22;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000068746 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C17H20I3N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 690.9130100000006 0 1 AuxInfo=1/0/N:22,17,11,12,13,14,27,18,16,15,26,24,20,21,19,23,25,3,2,1,10,9,8,6,5,7,4/E:(3,4)(5,6)/CRV:7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2,24.1,26.1/rA:47IIIOOO1O1NN2NCCCCC3CCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s8;s8;s4s11;s4s12;s8s9;;s15;s10s16;s9;;s1s19s20;s16;s6s10s20;s2s19;s5s7s16;s3s20;s24s26;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s17;s17;s18;s18;s10;s22;s22;s22;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9312.inp" -scrdir="/scratch/" chk=000068746-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 000068746 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 47 127 127 127 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 5 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000415 0.000100 0.094587 0.025174 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.987936e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2307.6767629099 313 713 313 98 98 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 690.9130100000006 AuxInfo=1/0/N:22,17,11,12,13,14,27,18,16,15,26,24,20,21,19,23,25,3,2,1,10,9,8,6,5,7,4/E:(3,4)(5,6)/CRV:7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2,24.1,26.1/rA:47IIIOOO1O1NN2NCCCCC3CCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s8;s8;s4s11;s4s12;s8s9;;s15;s10s16;s9;;s1s19s20;s16;s6s10s20;s2s19;s5s7s16;s3s20;s24s26;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s17;s17;s18;s18;s10;s22;s22;s22;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.170386 0.000000 6.218218 6.090844 0.000000 7.245583 6.094974 11.184451 0.000000 4.861976 10.089862 8.048388 11.256227 0.000000 3.799387 7.220871 3.796522 10.378548 5.761855 0.000000 4.696856 8.660708 6.293336 10.916748 2.314458 5.047542 0.000000 4.605989 4.498731 8.649577 2.878151 8.589069 7.780764 8.081965 0.000000 3.233100 3.309237 6.406801 4.896634 7.645413 5.674186 6.831800 2.319894 0.000000 3.780017 7.226210 3.819399 10.452941 4.262785 2.333443 2.897900 7.623288 5.721974 0.000000 5.707475 5.480926 9.867690 2.487501 9.157275 9.069144 8.730804 1.475407 3.713684 8.682387 0.000000 4.914851 4.950930 9.108141 2.486042 9.298987 7.952435 8.977949 1.481486 2.772869 8.209823 2.472664 0.000000 7.040568 5.692318 10.786031 1.468433 10.692524 10.232579 10.198717 2.471738 4.637891 9.990204 1.546805 2.890275 0.000000 6.421244 5.184534 10.099636 1.477730 10.803213 9.270335 10.396221 2.468257 3.931970 9.580789 2.890113 1.538781 2.415649 0.000000 3.811169 3.699654 7.344331 4.180815 7.757604 6.706610 6.987125 1.383087 1.319909 6.402173 2.541468 2.493915 3.622225 3.579729 0.000000 4.478481 9.403187 6.199074 11.588171 2.422492 3.727265 2.486203 8.813623 7.293251 2.513071 9.709667 9.353667 11.159497 10.848792 7.794634 0.000000 4.299170 4.060536 7.313164 5.088442 7.356615 7.056540 6.348387 2.492591 2.509095 6.239070 2.959032 3.876377 4.132571 4.807401 1.523195 7.616994 0.000000 4.683199 8.689883 4.760370 11.678806 3.771919 2.869267 2.844347 8.857619 7.050393 1.466844 9.870765 9.405260 11.237290 10.829527 7.698653 1.549045 7.518977 0.000000 3.083085 3.116718 5.024755 6.240131 7.211547 4.646411 6.106571 3.646199 1.387656 4.641292 4.954858 4.143396 5.900531 5.242040 2.421290 6.524196 3.002347 6.044012 0.000000 3.113978 4.985692 3.132853 8.666942 6.057294 2.443795 4.754037 5.975580 3.773650 2.436702 7.226048 6.418501 8.325812 7.640344 4.728329 4.679800 4.913692 3.829376 2.510067 0.000000 2.158299 4.438947 4.448321 7.320147 6.050818 3.341095 5.026656 4.608476 2.467986 3.328775 5.878332 5.052446 7.006121 6.334294 3.417440 5.147631 3.805507 4.677931 1.434801 1.415333 0.000000 5.880410 10.925802 7.283994 13.022441 2.930468 4.786327 3.566941 10.286895 8.806309 3.874634 11.154438 10.779540 12.622151 12.290579 9.311139 1.551217 9.135122 2.559722 8.048528 6.115483 6.653362 0.000000 3.327875 6.506753 3.354941 9.838469 5.230672 1.267207 4.139582 7.112664 5.023020 1.377986 8.326415 7.500009 9.532694 8.825953 5.930342 3.437684 6.071245 2.490452 3.900660 1.522684 2.560728 4.755152 0.000000 4.416353 2.153539 4.408818 6.858845 8.200842 5.113486 6.786780 4.527522 2.470477 5.108458 5.753333 5.031402 6.467628 5.837620 3.328701 7.310505 3.663135 6.564696 1.432290 2.832772 2.424158 8.815982 4.354459 0.000000 4.478381 9.239021 6.712857 11.142376 1.397872 4.740893 1.255404 8.351059 7.096298 2.976813 9.060949 9.088509 10.557392 10.571137 7.348352 1.523466 6.925100 2.520518 6.441722 4.981340 5.217588 2.539068 4.095841 7.271953 0.000000 4.439080 4.412224 2.154110 9.062655 7.241171 3.325165 5.649385 6.501567 4.255008 3.325572 7.743882 6.972797 8.679323 8.002827 5.209660 5.783767 5.309470 4.687580 2.871613 1.417710 2.427994 7.155711 2.556163 2.432139 6.063655 0.000000 4.968736 3.075607 3.074586 8.263754 8.230302 4.601023 6.607231 5.899947 3.761044 4.599092 7.111130 6.390350 7.859114 7.216357 4.649876 7.016311 4.788872 6.015344 2.491348 2.462945 2.810609 8.447021 3.857701 1.407085 7.128386 1.410580 0.000000 5.738111 6.473338 10.493074 2.764082 8.964845 9.324091 8.817805 2.116757 4.303738 8.951345 1.109458 2.764309 2.176061 3.316960 3.219480 9.705073 3.651892 10.034160 5.566715 7.683171 6.299918 11.081660 8.639677 6.535727 9.033713 8.361767 7.869322 0.000000 5.875348 5.487638 9.720964 3.432676 8.888086 9.163970 8.311791 2.133920 3.983249 8.504743 1.100913 3.426714 2.181242 3.874910 2.675771 9.551238 2.475693 9.693680 5.033544 7.195104 5.927105 11.003088 8.298584 5.739567 8.768053 7.657822 7.026788 1.790999 0.000000 4.903772 6.006488 9.741720 2.766551 9.111838 8.180752 9.069414 2.119178 3.477639 8.465736 2.764521 1.108390 3.316660 2.176796 3.176747 9.326156 4.459007 9.548625 4.817076 6.885442 5.492591 10.680507 7.800626 5.874196 9.057753 7.612493 7.187697 2.593273 3.774254 0.000000 4.425993 4.501452 8.299918 3.448881 9.086394 7.117193 8.694490 2.100171 2.252170 7.599880 3.400039 1.101771 3.869603 2.198760 2.536784 8.868197 4.054543 8.809051 3.495433 5.674543 4.370284 10.291918 6.758342 4.369332 8.762344 6.202758 5.662619 3.754952 4.221833 1.800405 0.000000 7.879628 6.673094 11.764615 2.060068 11.239334 11.192745 10.821639 3.430209 5.658900 10.838831 2.195300 3.870144 1.102659 3.342307 4.561354 11.893219 4.858104 12.049835 6.905565 9.289020 7.966253 13.330095 10.461529 7.481483 11.196448 9.666553 8.858743 2.480141 2.564044 4.101847 4.901806 0.000000 7.322090 4.966573 10.406457 2.123318 11.041122 10.242997 10.319038 2.775595 4.580255 9.976628 2.188339 3.309950 1.112313 2.693843 3.627466 11.362401 4.024227 11.295367 5.715234 8.186535 6.953537 12.865759 9.497712 6.042006 10.775928 8.360290 7.403419 3.096607 2.494484 4.008435 4.093149 1.809683 0.000000 6.705477 4.353189 9.667621 2.126986 11.146761 9.247710 10.515224 2.766199 3.835034 9.549680 3.300425 2.183072 2.688025 1.110992 3.577901 11.043624 4.728260 10.873035 5.006013 7.462227 6.250132 12.526343 8.761885 5.336501 10.785034 7.629732 6.691932 4.000792 4.092110 3.096960 2.507177 3.675138 2.486029 0.000000 6.931296 5.928332 10.684587 2.063168 11.429951 9.670571 11.148043 3.431142 4.668005 10.200547 3.871758 2.192400 3.336515 1.101770 4.510432 11.404910 5.826440 11.407486 5.939974 8.234093 6.951840 12.803670 9.356269 6.545830 11.230052 8.623210 7.878754 4.105499 4.906331 2.488836 2.606534 4.113534 3.673455 1.809276 0.000000 3.738174 9.125453 6.389651 10.933519 2.654123 3.368415 3.145695 8.239758 6.762725 2.743095 9.184119 8.646106 10.618493 10.158665 7.317157 1.108107 7.331636 2.172398 6.116302 4.457676 4.726791 2.174404 3.262372 7.044310 2.125798 5.712626 6.894317 9.120195 9.139563 8.545918 8.139802 11.370650 10.885532 10.419335 10.643055 0.000000 4.030327 3.893096 6.331723 6.085948 6.846196 6.320264 5.576468 3.399016 2.625207 5.344027 4.043674 4.649028 5.187919 5.650959 2.156972 6.902272 1.100660 6.660840 2.562501 4.088692 3.185394 8.433847 5.249083 3.084513 6.244605 4.413135 3.995084 4.702149 3.565473 5.252465 4.603180 5.940983 4.992231 5.480362 6.628274 6.722912 0.000000 4.306805 5.164083 7.984500 5.302070 6.840356 7.390068 6.057877 2.798617 3.241205 6.403130 2.906221 4.208544 4.284950 5.227705 2.182372 7.439916 1.104876 7.553112 3.792496 5.436886 4.312907 8.902985 6.398967 4.632956 6.594712 6.022210 5.685666 3.311818 2.283318 4.544852 4.543742 4.835026 4.407553 5.348408 6.223828 7.155676 1.785000 0.000000 5.386272 3.891631 7.828246 4.966272 8.321507 7.976751 7.192358 2.843206 3.222304 7.123676 2.971574 4.250336 3.827932 4.856527 2.185929 8.606295 1.104882 8.435069 3.718947 5.719399 4.702680 10.125204 6.964814 4.044113 7.867920 5.898033 5.169212 3.851941 2.290884 4.949556 4.545362 4.470634 3.492028 4.620293 5.937025 8.376756 1.782410 1.792682 0.000000 5.613065 9.158102 4.854587 12.428562 4.091473 3.770750 2.823760 9.572134 7.779682 2.104562 10.524494 10.225314 11.891453 11.622570 8.358471 2.186448 8.012625 1.105275 6.710861 4.481292 5.425590 2.809832 3.288940 7.085559 2.789959 5.110558 6.415469 10.730551 10.250661 10.417649 9.660855 12.677582 11.895264 11.613925 12.256611 3.090184 7.085865 8.040632 8.855361 0.000000 5.060166 9.026333 4.691978 12.122323 4.581008 2.437320 3.933995 9.362683 7.441198 2.082209 10.471491 9.764829 11.792665 11.174024 8.230680 2.172494 8.215856 1.103081 6.406105 4.056992 5.014344 2.771489 2.561950 6.878514 3.468576 4.852663 6.242343 10.636464 10.384515 9.901352 9.074713 12.653908 11.847877 11.209198 11.669917 2.497230 7.375873 8.324438 9.145601 1.796500 0.000000 3.852563 6.888021 4.009933 10.133523 4.155740 3.240628 2.370641 7.265878 5.490290 1.023203 8.218619 8.019464 9.541236 9.362881 6.001156 2.931883 5.619609 2.138020 4.432594 2.571367 3.280705 4.345644 2.090810 4.862187 2.858701 3.333669 4.432094 8.527383 7.927427 8.321104 7.509732 10.343648 9.493724 9.304451 10.072547 3.277587 4.672432 5.748451 6.449369 2.431268 2.986685 0.000000 6.108789 11.514279 8.269408 13.116848 2.604416 5.571440 3.937747 10.453694 9.168654 4.700863 11.233120 10.931961 12.730350 12.463172 9.580510 2.200553 9.410177 3.521606 8.551265 6.828934 7.184772 1.101795 5.541858 9.441114 2.778560 7.965894 9.203231 11.053850 11.096581 10.727703 10.520043 13.379089 13.061042 12.788435 12.955913 2.524505 8.804494 9.061273 10.422721 3.818844 3.783640 5.086259 0.000000 6.680087 11.355867 7.389213 13.743846 3.345770 5.401917 3.594795 10.954496 9.447291 4.200513 11.783811 11.544332 13.256066 13.038878 9.912453 2.204793 9.598049 2.818812 8.609163 6.588550 7.243912 1.105474 5.255773 9.261921 2.837785 7.487662 8.787599 11.759157 11.546176 11.502315 11.071185 13.948102 13.446599 13.221600 13.606987 3.103245 8.827555 9.370531 10.532628 2.617134 3.128989 4.546619 1.790463 0.000000 6.174519 11.187050 7.241467 13.407568 3.921683 4.537480 4.490967 10.712699 9.111460 4.149772 11.677399 11.080847 13.106389 12.581008 9.745048 2.185241 9.708467 2.798677 8.315173 6.255969 6.886318 1.104085 4.790940 9.044930 3.489051 7.261840 8.605462 11.617241 11.605731 10.982418 10.506483 13.865942 13.341532 12.805803 13.022938 2.500002 9.002582 9.557866 10.716330 3.163534 2.554648 4.822953 1.790906 1.789223 0.000000 6.060109 3.117325 3.117805 8.843407 9.171210 5.416110 7.421751 6.656325 4.638303 5.417158 7.810755 7.141707 8.420234 7.805710 5.451476 7.895995 5.518704 6.784568 3.473784 3.451309 3.902028 9.282835 4.731973 2.171798 8.016394 2.177324 1.091423 8.647674 7.689761 8.014470 6.428634 9.408207 7.844098 7.156439 8.462901 7.848472 4.739902 6.472920 5.722365 7.071647 6.973478 5.231915 10.091824 9.546691 9.418029 0.000000 5.185947 10.123066 8.482227 11.092734 0.995876 6.478777 2.384455 8.462543 7.719450 4.797988 8.885306 9.290617 10.427826 10.759498 7.666151 3.288200 7.109479 4.483534 7.366559 6.451398 6.335764 3.842488 5.807951 8.349445 1.966496 7.582528 8.459757 8.677490 8.523968 9.107242 9.184837 10.898846 10.783066 11.108723 11.446149 3.555219 6.648644 6.490814 8.013577 4.687665 5.390174 4.489081 3.506667 4.099042 4.873400 9.383757 0.000000 C17H20I3N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 690.9130100000006 AuxInfo=1/0/N:22,17,11,12,13,14,27,18,16,15,26,24,20,21,19,23,25,3,2,1,10,9,8,6,5,7,4/E:(3,4)(5,6)/CRV:7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2,24.1,26.1/rA:47IIIOOO1O1NN2NCCCCC3CCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s8;s8;s4s11;s4s12;s8s9;;s15;s10s16;s9;;s1s19s20;s16;s6s10s20;s2s19;s5s7s16;s3s20;s24s26;s11;s11;s12;s12;s13;s13;s14;s14;s16;s17;s17;s17;s18;s18;s10;s22;s22;s22;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1044482 0.0617034 0.0422849 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= 19900 NPrTT= 98928 LenC2= 16082 LenP2D= 48682. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 313 RedAO= T EigKep= 4.44D-04 NBF= 313 NBsUse= 313 1.00D-06 EigRej= -1.00D+00 NBFU= 313 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 306 306 306 306 306 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1157.35342808269 -1157.39702896315 -0.043600880458 -1157.35972958870 0.037299374449 -1156.81036070263 0.549368886071 -1157.78075314421 -0.970392441573 -1157.75499919497 0.025753949232 -1157.79124071028 -0.036241515307 -1157.80392693396 -0.012686223678 -1157.80434980056 -0.000422866604 -1157.80438528175 -0.000035481190 -1157.80439779789 -0.000012516138 -1157.80439856106 -0.000000763171 -1157.80439889491 -0.000000333845 -1157.80439894754 -0.000000052633 -1157.80439897580 -0.000000028263 -1157.80439898278 -0.000000006977 -1157.80439898387 -0.000000001095 -1157.80439898403 -0.000000000160 -1157.80439898397 0.000000000068 -1157.80439898 19 1.128527627218e+03 -7.302431255025e+03 2.708422465913e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 316819 IEndB= 316819 NGot= 402653184 MDV= 402451288 LenX= 402451288 LenY= 402352878 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. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652397 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. 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= 690000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.11D-14 1.00D-09 XBig12= 6.73D+02 1.05D+01. AX will form 144 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.11D-14 1.00D-09 XBig12= 1.63D+02 2.96D+00. 141 vectors produced by pass 2 Test12= 2.11D-14 1.00D-09 XBig12= 1.01D+00 1.68D-01. 141 vectors produced by pass 3 Test12= 2.11D-14 1.00D-09 XBig12= 9.46D-04 2.51D-03. 109 vectors produced by pass 4 Test12= 2.11D-14 1.00D-09 XBig12= 1.53D-07 3.44D-05. 14 vectors produced by pass 5 Test12= 2.11D-14 1.00D-09 XBig12= 1.92D-11 5.06D-07. 3 vectors produced by pass 6 Test12= 2.11D-14 1.00D-09 XBig12= 2.84D-15 3.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 693 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 310.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 408.352 29.344 334.343 -20.533 11.487 187.738 632.459 59.599 597.889 -49.705 46.632 355.190 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10407.100S Sun Jun 4 00:01:45 2017 -18.82475 -18.78259 -18.77526 -18.73731 -14.04614 -14.02868 -13.99475 -10.05121 -10.00879 -10.00390 -9.97322 -9.96683 -9.96492 -9.96467 -9.96054 -9.95653 -9.95302 -9.94497 -9.94171 -9.93771 -9.93692 -9.93313 -9.91931 -9.90425 -1.03175 -0.95154 -0.95078 -0.94913 -0.90745 -0.85195 -0.84928 -0.80218 -0.74746 -0.72679 -0.72382 -0.72302 -0.68868 -0.65902 -0.65660 -0.64370 -0.63340 -0.63094 -0.61680 -0.60789 -0.57561 -0.56479 -0.54718 -0.53968 -0.53586 -0.51685 -0.49747 -0.46848 -0.45967 -0.45772 -0.45548 -0.44244 -0.43683 -0.43429 -0.43155 -0.42011 -0.41045 -0.40675 -0.40303 -0.39840 -0.39246 -0.38475 -0.38235 -0.37854 -0.37246 -0.36660 -0.36059 -0.35707 -0.34959 -0.34496 -0.33988 -0.33535 -0.33345 -0.32896 -0.32445 -0.32210 -0.31648 -0.30540 -0.29360 -0.29029 -0.28352 -0.27540 -0.24876 -0.24828 -0.24197 -0.23983 -0.23385 -0.23214 -0.22494 -0.22258 -0.21763 -0.20558 -0.19645 -0.18998 -0.09706 -0.06846 -0.06420 -0.05744 -0.05732 -0.05375 -0.03427 -0.02892 0.01521 0.02255 0.02635 0.03411 0.03561 0.03853 0.04096 0.04839 0.05155 0.05642 0.06007 0.07058 0.08417 0.08468 0.09086 0.09478 0.09816 0.10196 0.11042 0.11263 0.11777 0.12493 0.12975 0.13369 0.13655 0.14034 0.14311 0.15180 0.15331 0.15534 0.16091 0.16400 0.16853 0.17460 0.17571 0.17752 0.18595 0.18987 0.19066 0.19556 0.19883 0.20183 0.20587 0.20990 0.21940 0.22654 0.23140 0.23602 0.24244 0.25366 0.25780 0.26082 0.26736 0.27174 0.27931 0.28390 0.29302 0.29583 0.29764 0.30177 0.30763 0.31279 0.31950 0.32419 0.33104 0.33864 0.34185 0.34496 0.34972 0.35300 0.35822 0.36238 0.37024 0.37241 0.37705 0.37959 0.39094 0.39350 0.40098 0.40634 0.41133 0.41790 0.41869 0.42451 0.43342 0.44460 0.44737 0.45053 0.45230 0.45426 0.46272 0.46705 0.47461 0.47798 0.48759 0.49976 0.51084 0.51461 0.51763 0.51967 0.53785 0.54790 0.56021 0.58483 0.60062 0.60816 0.62104 0.63157 0.64027 0.64347 0.66317 0.67276 0.68481 0.69116 0.70937 0.71925 0.72151 0.74304 0.76725 0.78355 0.79216 0.79882 0.80876 0.82093 0.83104 0.84345 0.84961 0.85270 0.86029 0.87381 0.87761 0.88799 0.89714 0.90756 0.91342 0.92722 0.94091 0.95393 0.96724 0.97787 0.98970 0.99730 1.01152 1.01460 1.02509 1.03602 1.04307 1.05312 1.06447 1.07045 1.08690 1.09366 1.10028 1.10648 1.12040 1.12447 1.14014 1.14242 1.14872 1.16962 1.17479 1.20264 1.20441 1.22589 1.22937 1.24289 1.26506 1.27959 1.31306 1.32897 1.36884 1.38724 1.41818 1.47038 1.47218 1.49430 1.57174 1.68044 1.69127 1.71085 12.63736 13.69926 13.86123 22.28655 22.36651 22.42798 22.45279 22.53044 22.53122 22.53898 22.56107 22.58071 22.58603 22.60878 22.61383 22.63347 22.64724 22.65880 22.67852 22.80502 31.47890 31.48792 31.57238 41.44475 41.50481 41.52071 41.55850 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 I I I O O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.094308 0.090718 0.126960 -0.240427 -0.412733 -0.218427 -0.254967 -0.129378 -0.137719 -0.321978 -0.369430 -0.367174 -0.290260 -0.306979 0.237361 -0.140144 -0.775831 -0.387502 0.503301 0.505345 -0.657758 -0.696084 0.041558 -0.512996 0.192202 -0.541398 -0.115972 0.232789 0.233048 0.227223 0.282668 0.223222 0.195799 0.209813 0.226504 0.286683 0.270118 0.249266 0.250683 0.234232 0.258409 0.354882 0.251331 0.214767 0.230989 0.273828 0.379147 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 I I I O O O O N N N C C C C C C C C C C C C C C C C C 0.094308 0.090718 0.126960 -0.240427 -0.033586 -0.218427 -0.254967 -0.129378 -0.137719 0.032905 0.096407 0.142718 0.128762 0.129338 0.237361 0.146539 -0.005763 0.105140 0.503301 0.505345 -0.657758 0.001004 0.041558 -0.512996 0.192202 -0.541398 0.157855 0.00000 -6.09326343e-01 -1.68425839e+00 2.11691681e+00 4.08352097e+02 2.93439481e+01 3.34343238e+02 -2.05330728e+01 1.14873363e+01 1.87737556e+02 -18.2810 -6.2303 -3.9001 -0.0001 0.0003 0.0004 5.3408 8.3742 13.5278 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -16.6476 7.6607 13.2833 19.8423 20.6873 31.6959 39.6397 40.4689 56.0781 64.5062 73.7966 81.0600 88.4646 91.3841 109.1384 115.6726 142.6777 156.3786 160.6011 162.0326 190.8978 203.4973 206.7819 218.0462 254.0199 268.7447 275.9450 286.7395 296.1046 303.0630 329.0135 346.7038 361.0775 399.0851 416.7517 439.6914 459.1055 476.0257 486.5494 495.5284 510.8551 531.4615 549.1940 563.3860 592.7711 607.3932 628.9883 640.5991 671.7511 688.7220 698.7561 707.5193 719.2322 744.4201 745.6286 785.1919 794.9864 832.3683 863.6157 873.4494 897.0133 908.4819 949.3712 970.3557 991.6669 1011.9145 1017.5127 1032.1050 1042.6116 1050.0091 1050.7360 1062.2106 1069.8667 1088.5059 1089.8459 1116.3005 1150.8312 1168.4942 1174.9059 1190.0537 1221.4348 1230.8962 1241.9514 1249.3877 1263.7450 1264.4018 1272.8957 1277.9968 1300.9742 1325.6760 1332.7156 1340.6818 1352.0480 1352.5594 1357.6111 1365.7856 1380.3581 1388.8151 1395.2184 1445.7982 1446.8140 1448.6987 1450.7501 1456.1700 1459.5387 1473.0022 1476.5416 1477.9833 1483.6089 1487.4094 1502.8443 1542.1723 1603.6952 1633.8550 1641.2440 2945.2811 2960.8046 2975.2688 2986.2848 2992.4524 2992.5858 3002.4806 3018.1129 3078.8054 3081.3636 3086.1423 3088.6786 3092.0893 3093.1606 3096.8540 3111.9287 3112.0497 3181.9498 3511.3394 3537.3657 3.5960 6.8230 9.3669 8.5652 11.3523 4.6253 8.0620 6.1023 7.5091 5.9063 7.1382 39.7198 22.2223 2.6796 8.1887 7.1971 6.5412 6.2990 17.6594 1.1571 5.8352 1.3284 2.5986 3.4500 5.3352 3.8109 2.8731 3.3951 3.3797 3.9997 3.3868 6.6150 8.3219 1.8966 7.9859 3.0705 3.7856 3.5935 4.8736 4.1316 3.9288 3.3726 6.5686 3.6835 2.2190 1.3488 7.2855 1.3466 5.0126 5.9168 3.6181 5.0583 5.3624 7.6812 3.5781 3.8430 4.1320 1.6839 2.7866 1.3657 2.3130 1.9953 2.4298 2.1851 2.7122 2.3594 4.2764 1.5961 3.7246 2.4017 2.5230 1.9969 3.3970 2.8423 2.1618 2.1582 1.7175 2.6304 3.0204 1.0669 2.1727 1.5064 1.8488 1.9259 1.8938 1.3882 1.2387 1.5311 3.6841 1.2419 4.2697 1.3680 1.6678 1.3791 1.3686 1.2855 3.0754 1.2066 1.2369 1.1186 1.0841 1.0819 1.1634 1.1759 1.1383 1.2792 1.0715 1.6265 1.8432 1.3036 5.5504 9.1181 8.3767 8.9004 8.0305 1.0684 1.0680 1.0678 1.0651 1.0377 1.0371 1.0789 1.0641 1.0986 1.0963 1.1006 1.0959 1.1018 1.0989 1.0935 1.1001 1.0981 1.0930 1.0640 1.0782 0.0006 0.0002 0.0010 0.0020 0.0029 0.0027 0.0075 0.0059 0.0139 0.0145 0.0229 0.1538 0.1025 0.0132 0.0575 0.0567 0.0785 0.0908 0.2684 0.0179 0.1253 0.0324 0.0655 0.0966 0.2028 0.1622 0.1289 0.1645 0.1746 0.2164 0.2160 0.4685 0.6393 0.1780 0.8172 0.3497 0.4701 0.4798 0.6798 0.5977 0.6041 0.5613 1.1673 0.6888 0.4594 0.2932 1.6982 0.3256 1.3327 1.6536 1.0408 1.4919 1.6344 2.5079 1.1721 1.3960 1.5386 0.6874 1.2245 0.6139 1.0965 0.9703 1.2903 1.2122 1.5715 1.4234 2.6086 1.0017 2.3855 1.5601 1.6412 1.3275 2.2909 1.9842 1.5128 1.5845 1.3402 2.1160 2.4565 0.8902 1.9098 1.3447 1.6801 1.7712 1.7819 1.3076 1.1825 1.4734 3.6738 1.2859 4.4681 1.4487 1.7963 1.4865 1.4862 1.4128 3.4525 1.3712 1.4186 1.3776 1.3371 1.3379 1.4427 1.4691 1.4287 1.6353 1.3764 2.0933 2.3904 1.6993 7.3859 12.7768 12.6931 13.9987 12.7449 5.4605 5.5162 5.5690 5.5964 5.4751 5.4721 5.7303 5.7107 6.1356 6.1327 6.1759 6.1596 6.2067 6.1944 6.1789 6.2767 6.2656 6.5201 7.7291 7.9487 1.0129 0.0416 0.1564 0.2899 0.3184 0.7501 1.5100 0.4883 3.3831 1.7401 0.3172 0.2325 0.4669 0.2537 4.3622 2.4803 2.7172 1.6783 0.3157 0.5521 2.0773 1.0212 3.0510 1.3366 7.1913 0.8385 5.2377 8.2372 0.3871 5.6314 0.5957 7.4170 0.2701 0.7119 13.7830 8.1752 12.8502 6.4682 9.4067 22.3502 2.4462 2.9888 12.7812 10.1918 22.2535 107.5072 32.8337 71.8013 41.5518 32.7017 56.4371 4.7938 6.7549 12.8585 20.6938 8.3187 25.6052 0.3081 7.0640 13.3948 2.8796 13.2209 14.2112 61.9113 15.6609 28.5829 5.7481 3.3040 24.1409 174.4557 112.4781 3.8533 29.9673 3.8807 3.6736 0.5688 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