Gaussian 09 GINC-KIMIK2021 CBGUSER 000196060 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 505.1349699999998 0 1 AuxInfo=1/0/N:24,27,25,29,23,12,22,19,17,13,26,14,15,28,16,11,30,18,21,20,1,9,10,8,6,7,3,5,2,4/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,27.1,28.1,30.1/rA:48IOO1O1O1OONNNCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s8;s11;s12;;s14;s9s14;s10;s3s8s17;s9s15;s2s4s11;s5s10s15;s14;s13;s13;s16;s6s22;s25s26;s1s23;s24;s7s28s29;s11;s12;s12;s8;s17;s17;s19;s9;s22;s23;s24;s10;s25;s27;s29;s2;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32731.inp" -scrdir="/scratch/" chk=000196060.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000196060 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 48 127 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 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 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 5 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R49 R50 1 2 2 3 4 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 17 17 17 19 22 22 23 23 24 24 25 25 26 27 28 29 29 28 20 46 18 20 21 26 47 30 48 11 18 34 16 19 38 17 21 42 12 20 31 13 32 33 23 24 15 16 22 19 21 25 18 35 36 37 26 39 28 40 29 41 27 43 27 44 30 30 45 2.0989 1.3751 0.9951 1.2166 1.2043 1.2292 1.3738 0.9908 1.3678 1.0073 1.4714 1.3958 1.0331 1.4155 1.3873 1.0035 1.4706 1.4033 1.0123 1.5418 1.5363 1.1341 1.5009 1.1115 1.1142 1.4006 1.4095 1.442 1.4354 1.4051 1.4006 1.461 1.4102 1.5383 1.1186 1.1151 1.0806 1.3874 1.0888 1.3955 1.093 1.3888 1.096 1.379 1.0875 1.4285 1.0893 1.4008 1.4088 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 26 30 11 11 18 16 16 19 17 17 21 8 8 8 12 12 20 11 11 11 13 13 32 12 12 23 15 15 16 14 14 19 9 9 14 10 10 10 18 18 35 3 3 8 9 9 15 2 2 4 5 5 10 14 14 26 13 13 28 13 13 29 16 16 27 6 6 22 25 25 26 1 1 23 24 24 30 7 7 28 2 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 46 47 48 18 34 34 19 38 38 21 42 42 12 20 31 20 31 31 13 32 33 32 33 33 23 24 24 16 22 22 19 21 21 14 25 25 18 35 36 35 36 36 8 17 17 15 37 37 4 11 11 10 15 15 26 39 39 28 40 40 29 41 41 27 43 43 22 27 27 26 44 44 23 30 30 30 45 45 28 29 29 112.7171 111.977 111.9039 120.6322 117.0254 120.8537 108.7726 124.9585 126.2013 120.489 116.5089 122.6501 112.5804 107.9707 109.2533 108.9857 110.4748 107.4112 111.8272 109.3471 109.6874 110.3157 110.6868 104.7335 120.3426 119.8756 119.7816 106.9137 133.1726 119.9135 107.3949 123.4095 129.1499 107.3606 130.5668 122.0726 110.5137 110.1821 110.0089 110.7046 108.4604 106.8885 122.4985 123.0538 114.4085 109.5553 121.9173 128.5105 120.2757 110.8831 128.8306 119.2179 124.6323 116.1469 116.7456 119.5616 123.6883 120.0467 119.9701 119.9826 120.6577 120.0055 119.3317 117.7098 120.8591 121.431 122.7682 113.5012 123.7306 119.8261 121.9889 118.1849 119.926 120.3678 119.7062 119.0124 121.4328 119.5548 124.1734 115.0317 120.7893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 46 46 47 47 48 48 18 18 18 34 34 34 11 11 34 34 19 19 38 38 16 16 38 38 21 21 21 42 42 42 17 17 42 42 8 8 8 20 20 20 31 31 31 8 8 12 12 31 31 11 11 32 32 33 33 12 12 24 24 12 12 23 23 16 16 22 22 15 15 22 22 15 15 16 16 14 14 21 21 14 14 19 19 9 9 14 14 10 10 35 35 36 36 14 14 39 39 13 13 40 40 13 13 41 41 16 16 43 43 6 6 22 22 1 1 23 23 24 24 45 45 2 2 6 6 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 20 20 26 26 30 30 11 11 11 11 11 11 18 18 18 18 16 16 16 16 19 19 19 19 17 17 17 17 17 17 21 21 21 21 12 12 12 12 12 12 12 12 12 20 20 20 20 20 20 13 13 13 13 13 13 23 23 23 23 24 24 24 24 15 15 15 15 16 16 16 16 22 22 22 22 19 19 19 19 21 21 21 21 25 25 25 25 18 18 18 18 18 18 26 26 26 26 28 28 28 28 29 29 29 29 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 4 11 22 27 28 29 12 20 31 12 20 31 3 17 3 17 14 25 14 25 15 37 15 37 18 35 36 18 35 36 5 15 5 15 13 32 33 13 32 33 13 32 33 2 4 2 4 2 4 23 24 23 24 23 24 28 40 28 40 29 41 29 41 19 21 19 21 9 25 9 25 26 39 26 39 9 37 9 37 5 10 5 10 27 43 27 43 3 8 3 8 3 8 6 27 6 27 1 30 1 30 30 45 30 45 26 44 26 44 25 44 25 44 7 29 7 29 7 28 7 28 -2.8274 178.2565 0.2452 -179.6577 -4.0718 176.793 125.9732 -113.6755 2.8439 -40.2253 80.1259 -163.3547 5.878 -176.3371 171.5459 -10.6691 0.078 -179.966 -177.0845 2.8715 0.2645 -178.3618 177.3826 -1.2437 -79.7679 42.8961 160.4929 93.5993 -143.7367 -26.1399 -2.0393 178.5569 -174.9878 5.6084 -61.714 175.8049 61.48 178.5209 56.0399 -58.2851 60.7303 -61.7508 -176.0757 -62.9544 118.2473 59.6266 -119.1718 179.3342 0.5358 -80.8395 99.309 41.0869 -138.7646 156.5343 -23.3172 -179.7191 0.5685 0.1326 -179.5799 179.2361 -1.5938 -0.6162 178.5539 0.5343 178.2764 -179.2867 -1.5446 -0.3764 179.663 179.4729 -0.4876 -179.7959 0.9429 0.4017 -178.8595 -0.498 178.0118 -178.0675 0.4423 -24.4787 154.8888 152.7426 -27.8899 -179.7434 0.1982 0.207 -179.8514 -99.8528 82.3762 137.7888 -39.9822 20.8147 -156.9564 -179.9653 -0.0724 -0.7376 179.1553 -179.9894 0.0017 -0.277 179.7142 0.9439 -179.0115 -178.2317 1.8129 0.1284 179.9804 -179.8128 0.0392 179.6996 -0.158 -0.2022 179.9402 1.2418 -179.6704 -178.7494 0.3385 178.3583 -0.8089 -1.6854 179.1474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 262 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23220 NPrTT= 119497 LenC2= 19656 LenP2D= 60365. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 337 RedAO= T EigKep= 4.14D-04 NBF= 337 NBsUse= 337 1.00D-06 EigRej= -1.00D+00 NBFU= 337 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00108 0.00250 0.00406 0.00516 0.00667 0.00881 0.01093 0.01332 0.01487 0.01594 0.01621 0.01741 0.01754 0.01922 0.01926 0.01969 0.01993 0.02018 0.02027 0.02046 0.02050 0.02074 0.02077 0.02094 0.02111 0.02121 0.02126 0.02135 0.02148 0.02166 0.02204 0.02310 0.02607 0.03494 0.03660 0.03988 0.04374 0.04538 0.05140 0.05477 0.05731 0.05988 0.06381 0.06712 0.07316 0.09304 0.09951 0.12563 0.13917 0.14439 0.15063 0.15608 0.15792 0.15949 0.15990 0.15996 0.16001 0.16004 0.16013 0.16020 0.16060 0.16075 0.16141 0.17781 0.20157 0.20968 0.22276 0.22358 0.22410 0.22870 0.23484 0.23607 0.23805 0.24289 0.24481 0.24607 0.24807 0.24827 0.24935 0.24976 0.24999 0.25116 0.25308 0.25630 0.25900 0.26985 0.28505 0.28585 0.29905 0.30543 0.31740 0.32045 0.32151 0.32220 0.32515 0.32914 0.34120 0.34476 0.34691 0.34842 0.34908 0.34955 0.35129 0.35615 0.35947 0.36945 0.37318 0.38862 0.40247 0.41203 0.41535 0.41770 0.41855 0.42589 0.43911 0.44158 0.44414 0.44983 0.45076 0.45717 0.45759 0.46362 0.46451 0.46757 0.46863 0.47080 0.47542 0.48473 0.48863 0.49276 0.49375 0.50096 0.51418 0.64993 0.77151 0.93204 1.00474 RFO step: Lambda=-5.02251740D-09. 1 2 0.00091106 0.00000036 0.00000014 0.00000004 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 R49 R50 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 4.08590 2.63612 1.88324 2.39952 2.36550 2.43576 2.66175 1.86950 2.64025 1.88231 2.75124 2.60600 1.95598 2.65990 2.62163 1.92423 2.78440 2.62123 1.92793 2.95677 2.90091 2.09820 2.87167 2.08775 2.09077 2.67957 2.67930 2.75234 2.71147 2.68105 2.65805 2.77882 2.66861 2.92329 2.08749 2.08025 2.05799 2.66282 2.06963 2.66049 2.06906 2.65915 2.07086 2.65496 2.06922 2.69608 2.06657 2.68400 2.67393 2.06747 1.89796 1.93068 1.92545 2.12039 2.11629 2.04360 1.91360 2.18568 2.18390 2.12257 2.05553 2.09236 1.96339 1.99266 1.84851 1.90507 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0.00000 0.00010 0.00008 -0.00011 -0.00006 0.00007 0.00012 0.00012 0.00005 -0.00007 -0.00014 0.00012 0.00014 0.00013 0.00031 0.00033 0.00032 0.00007 0.00008 -0.00013 -0.00011 0.00041 0.00038 0.00039 0.00034 0.00030 0.00032 0.00034 0.00031 0.00032 0.00123 0.00105 0.00135 0.00117 0.00127 0.00108 -0.00040 -0.00046 -0.00040 -0.00047 -0.00038 -0.00045 -0.00008 -0.00004 -0.00002 0.00002 0.00008 0.00010 0.00001 0.00004 0.00000 0.00010 0.00006 0.00015 0.00006 0.00002 0.00002 -0.00003 -0.00004 -0.00004 0.00002 0.00003 -0.00007 0.00001 -0.00017 -0.00009 -0.00010 -0.00011 0.00002 0.00000 -0.00005 -0.00001 0.00001 0.00004 -0.00004 -0.00002 -0.00014 -0.00013 -0.00002 0.00000 0.00004 0.00001 0.00003 0.00000 0.00004 0.00001 0.00000 -0.00003 0.00000 0.00002 -0.00003 -0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00006 -0.00006 -0.00003 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00003 4.08588 2.63609 1.88324 2.39953 2.36551 2.43577 2.66173 1.86950 2.64025 1.88230 2.75118 2.60600 1.95599 2.65991 2.62164 1.92423 2.78434 2.62121 1.92793 2.95684 2.90093 2.09821 2.87167 2.08773 2.09076 2.67958 2.67930 2.75234 2.71147 2.68106 2.65806 2.77883 2.66861 2.92332 2.08749 2.08025 2.05799 2.66282 2.06963 2.66050 2.06906 2.65915 2.07086 2.65496 2.06922 2.69610 2.06657 2.68399 2.67393 2.06747 1.89798 1.93069 1.92544 2.12037 2.11638 2.04353 1.91360 2.18567 2.18391 2.12262 2.05554 2.09235 1.96346 1.99266 1.84847 1.90509 1.90189 1.84592 1.96139 1.86956 1.89718 1.94743 1.91722 1.86773 2.10031 2.11785 2.06487 1.86993 2.32641 2.08683 1.86282 2.17647 2.24330 1.86998 2.27839 2.13480 1.97422 1.88704 1.90320 1.91181 1.87701 1.91001 2.16605 2.13501 1.98206 1.90839 2.09946 2.27533 2.13353 1.98043 2.16920 2.09656 2.12419 2.06236 2.05661 2.08489 2.14148 2.10080 2.09202 2.09037 2.11760 2.09060 2.07498 2.05270 2.12905 2.10143 2.13954 2.01223 2.13141 2.10399 2.11580 2.06339 2.09086 2.07663 2.11569 2.10178 2.11851 2.06290 2.17128 2.04628 2.06562 -0.02499 3.10878 -0.01524 3.12277 -0.03292 3.11166 2.16354 -1.93607 0.08761 -0.89375 1.28983 -2.96968 0.05963 -3.07096 3.12029 -0.01030 -0.00137 -3.13686 -3.14149 0.00620 -0.00518 3.13258 3.13494 -0.01048 -1.41700 0.70332 2.77859 1.55385 -2.60902 -0.53375 0.03499 -3.11959 -2.93233 0.19628 -1.03415 3.10423 1.09175 3.01837 0.87356 -1.13892 1.01027 -1.13454 3.13617 0.16742 -2.98218 2.38158 -0.76802 -1.85774 1.27584 -1.27030 1.85255 0.83007 -2.33026 2.89843 -0.26190 3.12068 -0.01924 -0.00273 3.14053 -3.12064 0.01879 0.00258 -3.14118 -0.01014 3.09712 3.12745 -0.04848 0.00710 -3.13998 -3.13114 0.00497 -3.14025 -0.01987 -0.00306 3.11732 0.00947 -3.12779 -3.09604 0.04988 0.09002 -3.03837 -3.09361 0.06119 3.13316 -0.00777 -0.00153 3.14072 -1.94095 1.18986 2.23593 -0.91645 0.16162 -2.99076 3.13574 -0.00204 0.01609 -3.12168 3.13959 -0.00087 -0.00367 3.13906 0.00121 -3.13961 -3.13824 0.00413 -0.00362 -3.13978 3.13733 0.00117 -3.13249 0.00383 0.00555 -3.14132 0.00876 -3.13586 -3.13395 0.00461 3.13403 -0.00475 -0.00832 3.13608 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.003451 0.000911 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.000108e-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 R49 R50 1 2 2 3 4 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 17 17 17 19 22 22 23 23 24 24 25 25 26 27 28 29 29 28 20 46 18 20 21 26 47 30 48 11 18 34 16 19 38 17 21 42 12 20 31 13 32 33 23 24 15 16 22 19 21 25 18 35 36 37 26 39 28 40 29 41 27 43 27 44 30 30 45 2.1622 1.395 0.9966 1.2698 1.2518 1.289 1.4085 0.9893 1.3972 0.9961 1.4559 1.379 1.0351 1.4076 1.3873 1.0183 1.4734 1.3871 1.0202 1.5647 1.5351 1.1103 1.5196 1.1048 1.1064 1.418 1.4178 1.4565 1.4348 1.4188 1.4066 1.4705 1.4122 1.5469 1.1047 1.1008 1.089 1.4091 1.0952 1.4079 1.0949 1.4072 1.0959 1.4049 1.095 1.4267 1.0936 1.4203 1.415 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 26 30 11 11 18 16 16 19 17 17 21 8 8 8 12 12 20 11 11 11 13 13 32 12 12 23 15 15 16 14 14 19 9 9 14 10 10 10 18 18 35 3 3 8 9 9 15 2 2 4 5 5 10 14 14 26 13 13 28 13 13 29 16 16 27 6 6 22 25 25 26 1 1 23 24 24 30 7 7 28 2 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 46 47 48 18 34 34 19 38 38 21 42 42 12 20 31 20 31 31 13 32 33 32 33 33 23 24 24 16 22 22 19 21 21 14 25 25 18 35 36 35 36 36 8 17 17 15 37 37 4 11 11 10 15 15 26 39 39 28 40 40 29 41 41 27 43 43 22 27 27 26 44 44 23 30 30 30 45 45 28 29 29 108.7453 110.6196 110.3201 121.4893 121.2543 117.0894 109.6414 125.2304 125.1281 121.6146 117.7734 119.8836 112.4937 114.1709 105.912 109.1524 108.9757 105.7618 112.3836 107.1181 108.6994 111.5761 109.8479 107.014 120.3388 121.3447 118.3081 107.1392 133.2935 119.567 106.7317 124.7016 128.5325 107.1416 130.5428 122.3147 113.1103 108.1154 109.0448 109.5417 107.5484 109.4386 124.1052 122.3283 113.5633 109.3428 120.2893 130.3675 122.2418 113.4682 124.2885 120.1241 121.7058 118.1658 117.835 119.455 122.6982 120.3666 119.8641 119.7692 121.3298 119.7834 118.8867 117.6114 121.9859 120.4026 122.5858 115.2927 122.1212 120.5497 121.2252 118.2244 119.7961 118.9829 121.221 120.423 121.3794 118.1976 124.4053 117.2437 118.3508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 46 46 47 47 48 48 18 18 18 34 34 34 11 11 34 34 19 19 38 38 16 16 38 38 21 21 21 42 42 42 17 17 42 42 8 8 8 20 20 20 31 31 31 8 8 12 12 31 31 11 11 32 32 33 33 12 12 24 24 12 12 23 23 16 16 22 22 15 15 22 22 15 15 16 16 14 14 21 21 14 14 19 19 9 9 14 14 10 10 35 35 36 36 14 14 39 39 13 13 40 40 13 13 41 41 16 16 43 43 6 6 22 22 1 1 23 23 24 24 45 2 2 6 6 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 20 20 26 26 30 30 11 11 11 11 11 11 18 18 18 18 16 16 16 16 19 19 19 19 17 17 17 17 17 17 21 21 21 21 12 12 12 12 12 12 12 12 12 20 20 20 20 20 20 13 13 13 13 13 13 23 23 23 23 24 24 24 24 15 15 15 15 16 16 16 16 22 22 22 22 19 19 19 19 21 21 21 21 25 25 25 25 18 18 18 18 18 18 26 26 26 26 28 28 28 28 29 29 29 29 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 4 11 22 27 28 29 12 20 31 12 20 31 3 17 3 17 14 25 14 25 15 37 15 37 18 35 36 18 35 36 5 15 5 15 13 32 33 13 32 33 13 32 33 2 4 2 4 2 4 23 24 23 24 23 24 28 40 28 40 29 41 29 41 19 21 19 21 9 25 9 25 26 39 26 39 9 37 9 37 5 10 5 10 27 43 27 43 3 8 3 8 3 8 6 27 6 27 1 30 1 30 30 45 30 45 26 44 26 44 25 44 25 44 7 29 7 29 7 28 7 -1.433 178.1289 -0.8659 178.9276 -1.8921 178.2799 124.0069 -110.8888 5.059 -51.1587 73.9456 -170.1066 3.4155 -175.953 178.7739 -0.5946 -0.0722 -179.7256 -179.9985 0.3482 -0.3035 179.4811 179.6228 -0.5925 -81.1945 40.289 159.1941 89.0115 -149.505 -30.5999 2.0006 -178.7441 -168.0027 11.2525 -59.2759 177.8376 62.5302 172.9204 50.0339 -65.2735 57.8645 -65.022 179.6706 9.5219 -170.9265 136.3769 -44.0715 -106.5133 73.0383 -72.7601 106.1699 47.5826 -133.4874 166.0897 -14.9803 178.8065 -1.1003 -0.1555 179.9376 -178.804 1.0705 0.1471 -179.9784 -0.5812 177.4464 179.1861 -2.7862 0.4032 -179.9085 -179.4021 0.2862 -179.9209 -1.1366 -0.1765 178.6078 0.5465 -179.2095 -177.3805 2.8635 5.1634 -174.0794 -177.2515 3.5057 179.5196 -0.4444 -0.0884 179.9476 -111.206 68.1753 128.1174 -52.5014 9.2611 -171.3577 179.6624 -0.1171 0.9204 -178.8592 179.8831 -0.0504 -0.21 179.8565 0.069 -179.8872 -179.8066 0.2372 -0.2082 -179.8969 179.7565 0.0677 -179.4753 0.2226 0.3193 -179.9828 0.5038 -179.6699 -179.5621 0.2641 179.567 -0.2718 -0.4754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 505.1349699999998 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5.442284 4.517771 3.798930 2.422043 6.150272 5.298413 6.362037 5.967069 5.074653 4.993418 5.942002 5.302638 7.055247 1.395455 2.799453 7.421819 7.975868 8.161529 0.000000 4.388430 6.248311 5.312742 7.075083 3.932653 6.609998 2.342267 4.481582 3.837737 4.329580 4.642759 3.800046 2.431397 3.859658 3.320838 4.151351 5.223202 4.832539 3.313942 6.044355 3.634782 4.679236 2.813425 1.388816 5.161771 5.539579 5.771732 2.442757 0.000000 3.056140 6.994092 5.456805 7.431500 5.103886 7.923109 1.367812 5.130591 4.416815 5.018373 5.075389 4.291803 2.790911 5.009758 4.315067 5.062333 5.851101 5.284813 3.912659 6.544221 4.645746 5.978622 2.418008 2.410663 6.067903 6.798323 6.861100 1.400767 1.408777 0.000000 5.523589 3.346511 2.354745 2.634741 4.843159 9.746061 6.315019 2.133458 7.757003 4.728129 1.134051 2.210558 2.802760 7.190222 6.102113 8.128300 4.083664 2.560497 6.544818 2.165399 5.053820 7.685739 3.049575 3.912539 9.374926 8.955544 9.739309 4.254221 4.916180 5.044119 0.000000 5.558528 3.180102 4.730647 3.404307 5.314164 9.200706 6.149029 3.451662 8.063338 6.084803 2.179066 1.111548 2.155641 7.289443 6.593893 8.167398 5.813051 4.521377 7.141640 2.704756 5.813763 7.539775 2.716470 3.346478 9.174693 8.586867 9.358756 4.068521 4.513541 4.793821 2.548540 0.000000 6.440651 2.526045 4.740349 3.828857 3.908419 7.586753 6.118708 2.783299 7.162727 5.202728 2.185482 1.114247 2.162383 5.988638 5.475294 7.024014 5.039126 4.091222 6.292364 2.729588 4.647882 6.027147 3.410312 2.642511 7.968474 7.071317 7.982232 4.561083 4.014962 4.795223 3.131679 1.762686 0.000000 7.122993 2.810846 3.208160 3.997834 2.096615 7.054074 6.395549 1.033135 6.252600 3.065465 2.148013 2.699742 3.178925 4.946226 4.127876 6.192859 2.620575 2.120055 5.122261 2.890130 2.831473 5.098601 4.337356 3.173734 7.343133 6.407572 7.426622 5.237210 4.322454 5.225108 3.039681 3.735355 2.568793 0.000000 8.417952 4.704739 3.234438 5.447014 2.551505 7.449562 7.472586 2.641105 6.275100 2.132899 4.090600 5.043559 5.240388 5.098238 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9.473177 4.359142 4.189964 5.651856 6.564519 1.407559 4.754364 7.435037 6.894158 6.100206 1.434849 2.326332 0.000000 7.237314 4.499322 2.471074 6.013804 2.810156 7.983048 6.684925 2.449566 5.819339 1.473443 3.830143 4.782683 4.731986 5.085850 3.827590 6.151645 0.000000 6.334236 3.522686 1.269773 4.687956 3.332183 8.305265 6.362667 1.379034 6.583085 2.520583 2.473621 3.615789 3.739035 5.707852 4.593655 6.815303 1.546940 0.000000 7.423408 8.004119 6.131246 8.885394 3.737514 6.011096 4.911814 5.494143 1.387308 3.004809 6.557206 6.395690 5.503540 2.297684 1.406580 2.284424 4.477245 5.314679 0.000000 7.390188 1.394975 3.843290 1.251770 4.860648 8.477259 8.003875 2.511253 8.848577 5.558653 1.535097 2.526006 3.889456 7.314308 6.782324 8.591159 4.786412 3.519310 7.858609 0.000000 7.429928 5.521699 4.405715 6.693289 1.288951 5.685983 5.825196 3.233616 3.712852 1.387093 4.485095 4.672866 4.335682 2.592727 1.470488 3.746012 2.497558 3.284589 2.591873 5.576895 0.000000 9.026652 7.187283 7.301895 7.910419 3.070464 2.471314 6.718505 5.486509 3.626651 4.642640 6.264424 5.730359 5.462351 1.418753 2.639725 2.465895 5.677638 6.145635 3.700787 7.093987 3.271720 0.000000 3.111644 5.694253 4.107138 4.937314 5.476327 8.378221 3.767597 3.830001 6.834697 5.107774 3.249574 2.548861 1.417970 6.290196 5.701940 6.956664 5.274970 4.169165 6.107016 4.576253 5.259133 6.682832 0.000000 4.964404 5.708558 4.794912 5.487134 3.796176 5.996667 3.699565 3.529939 4.924955 4.087212 3.560150 2.561448 1.417825 4.008424 3.755135 4.739217 4.748383 4.184797 4.394539 4.882639 3.632515 4.297744 2.434669 0.000000 9.448045 9.799315 9.077047 10.335405 5.457587 3.699892 6.418735 7.706273 2.561156 6.126389 8.464463 7.754567 6.994977 2.493862 3.680012 1.412167 7.490842 8.090005 3.668412 9.545995 5.033682 2.890112 7.888546 5.592924 0.000000 9.872270 8.361851 8.649751 8.911239 4.462515 1.408535 7.352389 6.789963 4.170147 6.012711 7.438577 6.720971 6.423966 2.421852 3.844062 2.784717 7.083823 7.513753 4.646784 8.208740 4.657679 1.409105 7.628610 5.195991 2.459070 0.000000 10.070046 9.586839 9.449985 10.065369 5.481810 2.395122 7.225002 7.788163 3.771892 6.645436 8.450474 7.661998 7.124546 2.830534 4.256175 2.409807 7.880196 8.380901 4.645460 9.359419 5.386822 2.481723 8.182072 5.777982 1.404946 1.426706 0.000000 2.162167 6.966834 4.802462 6.341759 6.047073 8.691980 2.492362 4.827948 6.387647 5.339726 4.521636 3.843871 2.451760 6.310544 5.700286 6.701501 5.769597 4.917279 5.783689 5.926217 5.552324 6.926758 1.407868 2.802245 7.613852 7.792651 8.108134 0.000000 4.438193 6.982065 5.407534 6.782210 4.587091 6.431774 2.400881 4.599309 4.289915 4.380073 4.755235 3.859006 2.462744 4.047185 3.760162 4.362640 5.297679 4.936063 3.940320 6.169935 4.052212 4.673779 2.822301 1.407164 5.203810 5.438904 5.677669 2.434779 0.000000 3.109387 7.551507 5.422435 7.166282 5.681725 7.832499 1.397159 5.173032 5.162126 5.016903 5.167342 4.380361 2.860913 5.322891 4.836768 5.502432 5.792914 5.276494 4.752936 6.631842 5.033956 6.060666 2.464208 2.449244 6.359441 6.824692 6.963402 1.420309 1.414981 0.000000 5.452175 3.046191 2.337437 2.833358 4.824138 8.888456 6.370167 2.058838 7.984392 4.668707 1.110322 2.193346 2.789118 6.939772 6.144469 8.025453 4.011003 2.484952 6.921036 2.124930 5.044346 7.115245 2.958544 3.970302 9.117086 8.309783 9.229697 4.190092 4.961875 5.069139 0.000000 5.714601 3.969424 4.718360 2.556236 5.338532 7.871676 6.284527 3.427786 8.161800 5.963319 2.164790 1.104789 2.182788 6.834550 6.535551 7.858339 5.764747 4.476423 7.437615 2.641866 5.777603 6.664329 2.799613 3.365695 8.639577 7.552713 8.486251 4.159026 4.564985 4.902245 2.519419 0.000000 6.550890 3.692771 4.769070 3.209068 3.846920 6.214685 6.231451 2.782001 6.954854 4.990637 2.186835 1.106390 2.162181 5.333771 5.198326 6.476581 4.996289 4.067179 6.286159 2.792981 4.476012 5.002290 3.445718 2.654480 7.226291 5.919133 6.964885 4.606896 4.055634 4.873373 3.098661 1.777632 0.000000 7.171314 2.959633 3.233814 4.140082 1.936774 6.504244 6.620594 1.035059 6.106332 2.841861 2.180525 2.825654 3.333152 4.589775 3.911856 5.907704 2.518236 2.067144 5.062082 2.988500 2.621399 4.605640 4.391899 3.475836 6.999469 5.917434 6.986945 5.310817 4.588031 5.413382 3.010374 3.829297 2.688572 0.000000 8.230780 4.191312 3.217203 6.014521 2.559889 7.735461 7.593349 2.677520 6.204373 2.098442 4.097679 5.110347 5.312962 5.174617 4.074473 6.362532 1.104651 2.180930 4.925452 4.763174 2.660396 5.560250 6.041102 5.295041 7.637323 6.960413 7.880691 6.659565 5.995534 6.653232 4.479083 6.087624 5.133651 2.454926 0.000000 7.425580 5.207489 2.563725 6.747104 3.845304 8.973730 7.055377 3.350873 6.310440 2.107457 4.615209 5.661696 5.524536 5.896393 4.539018 6.832845 1.100819 2.152141 4.926838 5.539668 3.365784 6.617581 5.850524 5.598258 8.214170 8.014824 8.722174 6.218517 5.986497 6.292854 4.578900 6.586949 5.989756 3.577434 1.800397 0.000000 7.175509 8.273121 5.897968 9.201187 4.310151 7.095456 4.850383 5.690831 2.152826 2.951354 6.785025 6.777262 5.817674 3.369809 2.269087 3.307795 4.349528 5.249861 1.089039 8.140623 3.045301 4.755478 6.209698 4.868653 4.645085 5.735260 5.701238 5.772027 4.303442 4.825971 6.991287 7.805876 6.825540 5.418745 4.946520 4.563653 0.000000 8.258405 10.006933 8.121306 10.691474 5.665094 6.321224 5.193449 7.495192 1.018259 5.137328 8.420529 8.002845 6.935120 3.270878 3.258025 2.161405 6.608236 7.381899 2.141766 9.754282 4.651394 4.555898 7.426089 5.659383 2.922878 4.926943 4.282820 6.811448 4.830972 5.517876 8.770726 8.964166 7.844815 7.050848 7.057950 6.993752 2.524806 0.000000 9.109033 6.260669 6.823288 7.090453 2.449745 2.772093 7.144714 4.830035 4.463725 4.440390 5.599487 5.191516 5.201067 2.177261 2.958045 3.456939 5.233414 5.616336 4.246317 6.266698 3.069049 1.095199 6.515637 4.248809 3.985066 2.202818 3.485719 6.973845 4.928081 6.305002 6.533983 6.120779 4.380168 3.874031 4.971790 6.242707 5.216738 5.444879 0.000000 3.164406 5.522315 4.048026 4.514297 6.151027 9.262201 4.658076 4.063163 7.873712 5.752896 3.199844 2.754721 2.180731 7.273843 6.631169 8.007001 5.663222 4.360023 7.074222 4.322310 6.030266 7.608384 1.094898 3.431642 8.955325 8.583640 9.207239 2.170621 3.917154 3.451233 2.632989 2.672684 3.803470 4.793297 6.408786 6.158792 7.114827 8.471564 7.341238 0.000000 6.060158 5.546937 5.225323 5.530937 3.166593 4.969593 4.561342 3.543872 4.682831 4.043086 3.742136 2.774475 2.180517 3.313235 3.334596 4.223623 4.758688 4.385688 4.237776 4.882543 3.248274 3.339490 3.432022 1.095850 4.998078 4.243776 4.989063 3.898020 2.161216 3.433603 4.408387 3.655838 2.417995 3.178806 5.095969 5.724396 4.910793 5.525048 3.216544 4.344585 0.000000 6.521943 6.299420 3.694739 7.402205 3.227680 7.587295 5.213998 3.767070 4.050689 1.020214 4.973718 5.388826 4.725537 4.075241 2.630443 4.738400 2.147745 3.054194 2.675024 6.267034 2.091654 5.122802 5.112074 4.265091 6.144834 6.419184 6.857182 5.084086 4.238342 4.671838 5.086093 6.422554 5.604421 3.712059 2.967332 2.368056 2.295492 4.691119 5.107225 5.797201 4.408425 0.000000 9.833900 10.828625 9.893734 11.313806 6.473211 4.569498 6.645455 8.655419 2.910549 6.930440 9.399838 8.654003 7.783944 3.492669 4.521541 2.198041 8.343478 8.966152 4.218037 10.536041 5.941530 3.985067 8.563507 6.367801 1.094983 3.453621 2.174843 8.137165 5.786814 6.803975 9.994221 9.513736 8.180518 7.996040 8.553174 8.995411 5.062428 2.886402 5.080024 9.649261 5.883703 6.824860 0.000000 10.884050 10.473773 10.496167 10.860709 6.503338 2.564480 7.994594 8.779473 4.716258 7.736666 9.370714 8.498833 7.987582 3.923060 5.349243 3.417388 8.958413 9.427577 5.688314 10.223829 6.468425 3.450422 9.040661 6.653980 2.182375 2.169595 1.093579 8.951023 6.535880 7.792129 10.172003 9.256900 7.756516 7.969515 8.934205 9.810988 6.725104 5.093949 4.364719 10.061682 5.865369 7.946322 2.526020 0.000000 5.267493 7.717701 6.196216 7.669908 4.691745 5.888276 2.586520 5.298704 3.427636 4.569830 5.628840 4.746234 3.459435 3.432611 3.374992 3.465061 5.705743 5.608612 3.378964 7.010880 4.057383 4.175279 3.916238 2.186398 4.220864 4.788321 4.814950 3.419917 1.094058 2.159191 5.927904 5.500442 4.757370 5.115105 6.338204 6.390877 3.880303 3.911184 4.658750 5.011032 2.506357 4.374363 4.730286 5.657109 0.000000 9.256592 0.996566 4.881263 2.385951 5.533205 9.159437 9.800188 3.689710 9.994215 6.439277 3.307956 4.379746 5.747429 8.293715 7.780734 9.672539 5.431696 4.488517 8.957110 1.957704 6.449649 7.931079 6.498095 6.574053 10.617164 9.045433 10.319536 7.815662 7.881971 8.450117 3.834025 4.513289 4.358946 3.902406 5.044266 6.094986 9.249062 10.948630 6.956254 6.239191 6.377900 7.280004 11.662635 11.164600 8.622818 0.000000 10.795094 7.843429 9.052694 8.355743 4.801940 0.989296 8.688102 6.900387 6.005616 6.848224 7.381689 6.691368 6.826151 3.932320 5.135889 4.677555 7.607410 7.867355 6.226363 7.793150 5.472604 2.529407 8.178201 5.871937 4.435674 1.985982 3.241887 8.645573 6.511014 7.921412 8.394965 7.391096 5.691695 5.960851 7.269294 8.633902 7.284593 6.838743 2.411136 8.989317 4.793819 7.477842 5.387543 3.539044 6.115703 8.347288 0.000000 2.683695 9.312071 6.665074 8.872207 7.429649 9.433000 0.996075 6.907756 5.995592 6.379410 6.908581 6.230183 4.729264 6.771305 6.232964 6.621174 7.182000 6.758718 5.746492 8.379863 6.598051 7.685180 3.954705 4.422780 7.396252 8.341618 8.217401 2.556908 3.243485 1.977568 6.608361 6.630776 6.812971 7.233709 8.151418 7.451841 5.557496 6.028729 8.070531 4.673250 5.371483 5.779483 7.584364 8.974594 3.563528 10.213507 9.641885 0.000000 0.1304367 0.0768520 0.0584970 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= 320 321 321 321 321 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 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= 23220 NPrTT= 119497 LenC2= 19691 LenP2D= 60206. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 337 RedAO= T EigKep= 4.24D-04 NBF= 337 NBsUse= 337 1.00D-06 EigRej= -1.00D+00 NBFU= 337 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= 320 321 321 321 321 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1397.70282139208 -1397.01402788687 0.688793505217 -1397.83601781156 -0.821989924691 -1398.14519332713 -0.309175515575 -1398.21061020133 -0.065416874202 -1398.25680035737 -0.046190156041 -1398.26302378734 -0.006223429970 -1398.26401809985 -0.000994312507 -1398.26411357849 -0.000095478643 -1398.26413550624 -0.000021927744 -1398.26413750076 -0.000001994526 -1398.26413770243 -0.000000201668 -1398.26413773835 -0.000000035914 -1398.26413774515 -0.000000006808 -1398.26413774646 -0.000000001310 -1398.26413774663 -0.000000000169 -1398.26413774665 -0.000000000014 -1398.26413775 17 1.385041411426e+03 -9.030284784438e+03 3.363647014187e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 363397 IEndB= 363397 NGot= 939524096 MDV= 939291246 LenX= 939291246 LenY= 939177236 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. 1.60331978e+00 -1.36622397e-01 -3.49416792e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 53 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003613716 -0.004636256 -0.016873400 0.020506867 -0.005161500 0.024527677 -0.038210267 0.010277249 -0.061176189 -0.066995296 0.018512466 -0.020028536 -0.023598945 -0.016462299 0.065294512 0.001517589 -0.002219053 0.029657393 0.017121612 -0.009558359 -0.027789272 0.003057223 -0.006685096 -0.002235035 -0.006356882 0.003571807 0.018988776 -0.002780790 0.001138146 0.006534287 -0.013753377 0.007483557 -0.005366028 -0.002649517 -0.009703940 0.009847772 -0.000662025 -0.000877906 0.008148924 0.003119214 -0.004003520 -0.013162084 0.004545063 -0.000739604 0.000143061 -0.003008714 0.001699293 -0.005035625 0.001047859 0.008720698 0.006461175 0.027173847 -0.008056812 0.060165259 0.001847363 0.004323234 0.001116181 0.043571804 -0.013183381 -0.000686646 0.014261435 0.027685602 -0.065282245 -0.006200695 0.003881682 -0.002712517 -0.009366591 0.000427507 -0.000699342 -0.000470187 0.001805477 0.009562782 -0.002183326 0.002118163 -0.020055587 0.011282995 -0.005401627 -0.005770979 -0.002332725 0.000680122 0.013306415 -0.002023481 0.002253472 0.005758119 0.001503669 -0.001692832 -0.000385144 0.006151522 0.001916526 0.006517762 0.009033248 0.000731505 0.016481190 -0.000201897 0.003994394 -0.001457205 -0.000698491 0.003526433 -0.005082143 0.000327042 0.006202492 -0.004509595 0.001614758 -0.005401559 -0.007384207 0.001426601 -0.008776902 0.001028362 -0.001492179 -0.000890079 -0.006178228 0.005256334 -0.003887729 -0.011423830 -0.002178954 0.000612387 0.004043770 -0.001529515 -0.000382280 0.000252197 -0.001000755 -0.001557926 -0.000269096 0.007058379 -0.000366402 -0.004748588 0.004465461 -0.002330464 -0.002335362 0.001667730 -0.001040140 0.001630617 0.001121840 -0.001136136 -0.001931599 -0.001096882 0.000378217 -0.004629256 0.001571623 -0.000790099 -0.001195721 0.002154130 0.003001473 0.008937228 0.066995296 0.015480685 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1398.28989838689 -1398.28992634560 -0.000027958704 -1398.28992592112 0.000000424480 -1398.28992650956 -0.000000588444 -1398.28992652753 -0.000000017973 -1398.28992654255 -0.000000015018 -1398.28992654327 -0.000000000719 -1398.28992654335 -0.000000000075 -1398.28992654332 0.000000000025 -1398.28992654 9 1.383872804868e+03 -8.972052264147e+03 3.335074814169e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 363397 IEndB= 363397 NGot= 939524096 MDV= 939291246 LenX= 939291246 LenY= 939177236 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. (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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22.604715 22.645270 22.656186 22.669177 22.688614 22.697543 22.741206 22.789485 22.792093 31.474339 31.494156 31.526090 41.443904 41.518278 41.520031 41.526183 41.562034 41.580632 29.116040 29.116539 29.116969 29.117005 29.117666 29.117808 22.045021 22.045408 22.044206 15.956731 15.956554 15.957501 15.956661 15.957145 15.955175 15.957496 15.956594 15.953797 15.956818 15.952746 15.952212 15.955297 15.955138 15.954121 15.956113 15.953872 15.954462 15.955139 15.953511 2.507536 2.572258 2.578429 2.355311 2.593572 2.739842 1.851243 2.179342 2.052771 1.536574 1.615224 1.641414 1.597892 1.325204 1.662425 1.793450 1.686870 1.682240 0.923685 1.704771 1.580348 1.695499 1.449431 1.752562 1.677076 1.617922 1.572105 1.616521 1.414130 1.551161 1.581164 1.511174 1.652343 1.452727 1.264579 1.596435 1.371630 1.653357 2.013699 1.579275 1.536515 1.175382 1.320831 1.276545 1.499113 1.527658 1.311358 1.224940 1.434571 1.480633 1.524257 2.142481 1.517646 1.765886 1.625522 2.070086 1.989666 1.505597 1.732559 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29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.03785 0.96650 0.98160 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0.81399 0.77235 0.32831 0.92089 0.84391 0.75944 -0.03992 0.11914 0.00544 1.17435 0.81414 0.74956 0.55531 0.88261 0.83918 0.90187 0.15057 0.21394 0.05766 1.17448 0.81397 0.73311 0.73793 0.87808 0.85739 0.80291 0.06191 0.30379 0.17259 1.17434 0.81405 0.75122 0.53378 0.94643 0.79465 0.88723 0.16706 0.22923 0.00746 1.17444 0.81399 0.77239 0.31421 0.87637 0.82074 0.83806 -0.10888 0.17063 -0.04811 0.50066 0.20264 0.50749 0.23471 0.51280 0.26052 0.46877 0.17155 0.50575 0.23160 0.50974 0.24224 0.51439 0.22893 0.49153 0.19207 0.50566 0.20596 0.51298 0.23619 0.51424 0.22612 0.49653 0.18691 0.51402 0.25052 0.51057 0.23544 0.50994 0.22957 0.47229 0.14495 0.48416 0.15867 0.47453 0.18452 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 I O O O O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.099164 -0.392818 -0.277067 -0.233867 -0.355350 -0.436378 -0.409839 -0.368967 -0.399563 -0.373617 -0.124467 -0.636176 0.547791 0.183747 0.189089 0.207111 -0.524748 0.258898 -0.367353 0.157993 0.205250 -0.578743 -0.320139 -0.403104 -0.315041 0.301985 -0.339178 -0.536154 -0.305458 0.376147 0.296700 0.257805 0.226678 0.359686 0.262643 0.248025 0.256681 0.316401 0.288377 0.250836 0.259640 0.316565 0.235461 0.253996 0.260487 0.382754 0.357169 0.340947 0.00000 1.83149566e+00 5.61773869e-01 -8.06040331e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6552 1.4279 -2.0487 5.2827 -191.0410 -191.8197 -172.9500 2.2241 -22.6198 3.0070 -5.7708 -6.5494 12.3202 2.2241 -22.6198 3.0070 342.3027 110.9727 159.0237 57.6711 26.5185 -0.1552 43.7515 34.2249 43.1703 -61.3078 -9919.7270 -3651.5949 -5316.0740 -328.0848 -1398.4083 -98.4476 -982.1732 -1105.5785 -672.4590 -2349.6767 -2673.2724 -1541.7587 -38.7780 -417.4040 22.7919 0 -1398.2899265 7.248E-9 5.506E-6 -4.2904268,-4.86935,9.1597768,1.653549,-16.817238,2.2356544 C01 [X(C20H18I1N3O6)] 1.8314957 0.5617739 -0.8060403 @ 0.000000619 0.000007181 -0.000001178 -0.000001020 0.000006389 0.000004075 -0.000002879 0.000002707 -0.000002614 0.000002114 0.000002951 -0.000001996 -0.000002617 -0.000001488 -0.000000853 0.000000094 -0.000005339 -0.000003224 -0.000000165 0.000001461 -0.000005063 -0.000007638 -0.000013486 0.000010406 0.000003462 0.000007126 0.000002279 -0.000013458 -0.000001582 0.000006024 0.000000309 0.000022869 -0.000007316 0.000003277 -0.000021976 -0.000002240 -0.000005705 0.000004396 -0.000001263 0.000004752 0.000003817 -0.000000571 0.000000819 -0.000003753 -0.000003397 -0.000003890 -0.000002545 -0.000001201 0.000024949 -0.000007475 0.000002828 -0.000000053 0.000002537 0.000007654 -0.000004210 -0.000005095 -0.000003222 0.000007957 -0.000018059 0.000012816 -0.000004665 0.000004892 0.000005903 0.000001354 -0.000003966 0.000000415 0.000000462 -0.000001661 0.000000721 0.000001021 0.000004165 -0.000002760 -0.000000178 -0.000005512 -0.000002720 -0.000002094 -0.000003585 0.000000786 0.000003195 -0.000003923 -0.000006017 -0.000004261 0.000000821 -0.000007595 0.000002812 0.000005494 0.000000341 -0.000002934 0.000004459 -0.000003371 0.000003464 0.000001955 0.000001213 0.000001149 0.000003715 -0.000000094 -0.000002457 -0.000003289 -0.000000975 -0.000001035 0.000005190 0.000003329 -0.000004154 0.000001236 0.000003805 -0.000003260 0.000003385 0.000006115 -0.000002237 0.000002862 0.000000932 0.000001532 0.000002408 -0.000000906 0.000001120 -0.000004254 -0.000000116 -0.000000434 0.000003448 -0.000001260 -0.000000656 -0.000000110 0.000000067 0.000004474 0.000006286 0.000003497 0.000000343 0.000000186 -0.000004440 0.000000186 -0.000003428 -0.000002559 -0.000000735 0.000000004 -0.000005053 0.000000813 -0.000003134 0.000002899 0.000002033 -0.000006753 -0.000001747 -0.000001574 0.000008475 -0.000002353 505.1349699999998 AuxInfo=1/0/N:24,27,25,29,23,12,22,19,17,13,26,14,15,28,16,11,30,18,21,20,1,9,10,8,6,7,3,5,2,4/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,27.1,28.1,30.1/rA:48IOO1O1O1OONNNCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s8;s11;s12;;s14;s9s14;s10;s3s8s17;s9s15;s2s4s11;s5s10s15;s14;s13;s13;s16;s6s22;s25s26;s1s23;s24;s7s28s29;s11;s12;s12;s8;s17;s17;s19;s9;s22;s23;s24;s10;s25;s27;s29;s2;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000196060 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H18IN3O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 505.1349699999998 0 1 AuxInfo=1/0/N:24,27,25,29,23,12,22,19,17,13,26,14,15,28,16,11,30,18,21,20,1,9,10,8,6,7,3,5,2,4/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,27.1,28.1,30.1/rA:48IOO1O1O1OONNNCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s8;s11;s12;;s14;s9s14;s10;s3s8s17;s9s15;s2s4s11;s5s10s15;s14;s13;s13;s16;s6s22;s25s26;s1s23;s24;s7s28s29;s11;s12;s12;s8;s17;s17;s19;s9;s22;s23;s24;s10;s25;s27;s29;s2;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1861.inp" -scrdir="/scratch/" chk=000196060-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000196060 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 48 127 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 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 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 5 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000213 0.000056 0.124363 0.024948 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.748734e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2854.8146781593 337 787 337 107 107 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 505.1349699999998 AuxInfo=1/0/N:24,27,25,29,23,12,22,19,17,13,26,14,15,28,16,11,30,18,21,20,1,9,10,8,6,7,3,5,2,4/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,27.1,28.1,30.1/rA:48IOO1O1O1OONNNCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s8;s11;s12;;s14;s9s14;s10;s3s8s17;s9s15;s2s4s11;s5s10s15;s14;s13;s13;s16;s6s22;s25s26;s1s23;s24;s7s28s29;s11;s12;s12;s8;s17;s17;s19;s9;s22;s23;s24;s10;s25;s27;s29;s2;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.464685 0.000000 5.824498 4.002274 0.000000 7.668399 2.318629 4.858397 0.000000 8.027190 4.677872 4.582184 5.955427 0.000000 10.807682 8.598559 9.468831 9.055680 5.220207 0.000000 3.340160 8.883421 6.452534 8.555139 6.649789 8.458433 0.000000 6.516662 2.695903 2.340460 3.686766 2.850035 7.416658 6.416587 0.000000 8.018519 9.064995 7.412418 9.798512 4.671122 5.578580 5.099725 6.610299 0.000000 6.957507 5.473933 3.450200 6.733890 2.319488 7.068813 5.759203 3.053626 4.348883 0.000000 6.100935 2.451138 2.858628 2.467498 4.041730 7.927306 6.519516 1.455895 7.561841 4.385756 0.000000 5.645342 3.652505 4.064360 2.939416 4.265233 7.153982 5.775690 2.512130 7.170457 4.894709 1.564655 0.000000 4.454529 4.922742 4.097390 4.373927 4.337153 7.091058 4.256440 3.023949 6.207064 4.490433 2.562862 1.519621 0.000000 8.299838 7.444781 6.779762 8.230121 2.980575 3.737664 5.811956 5.336371 2.287034 3.817130 6.254546 5.825885 5.260715 0.000000 7.578665 6.861529 5.605971 7.813008 2.411639 5.092423 5.358303 4.515307 2.279417 2.451927 5.605743 5.461014 4.828690 1.456473 0.000000 8.541191 8.803543 7.782825 9.473178 4.359143 4.189964 5.651856 6.564519 1.407559 4.754364 7.435037 6.894158 6.100207 1.434850 2.326332 0.000000 7.237314 4.499322 2.471075 6.013803 2.810156 7.983048 6.684925 2.449565 5.819338 1.473444 3.830142 4.782682 4.731985 5.085850 3.827590 6.151645 0.000000 6.334236 3.522687 1.269773 4.687956 3.332183 8.305266 6.362667 1.379035 6.583085 2.520584 2.473621 3.615789 3.739035 5.707852 4.593656 6.815304 1.546940 0.000000 7.423408 8.004118 6.131247 8.885394 3.737514 6.011096 4.911813 5.494143 1.387308 3.004809 6.557206 6.395689 5.503539 2.297684 1.406580 2.284424 4.477245 5.314679 0.000000 7.390188 1.394975 3.843291 1.251770 4.860648 8.477258 8.003875 2.511253 8.848576 5.558654 1.535097 2.526006 3.889455 7.314307 6.782324 8.591159 4.786412 3.519310 7.858609 0.000000 7.429929 5.521698 4.405716 6.693289 1.288951 5.685983 5.825197 3.233616 3.712852 1.387093 4.485095 4.672866 4.335682 2.592726 1.470489 3.746013 2.497558 3.284589 2.591873 5.576895 0.000000 9.026652 7.187283 7.301896 7.910420 3.070465 2.471313 6.718505 5.486509 3.626652 4.642641 6.264425 5.730359 5.462351 1.418753 2.639726 2.465896 5.677638 6.145636 3.700788 7.093987 3.271721 0.000000 3.111644 5.694254 4.107139 4.937314 5.476327 8.378221 3.767598 3.830001 6.834697 5.107775 3.249574 2.548861 1.417970 6.290197 5.701941 6.956665 5.274970 4.169166 6.107016 4.576253 5.259134 6.682833 0.000000 4.964405 5.708558 4.794913 5.487135 3.796176 5.996667 3.699566 3.529939 4.924955 4.087212 3.560150 2.561448 1.417825 4.008424 3.755135 4.739218 4.748383 4.184798 4.394539 4.882639 3.632515 4.297744 2.434670 0.000000 9.448045 9.799315 9.077048 10.335405 5.457587 3.699892 6.418735 7.706273 2.561156 6.126389 8.464463 7.754566 6.994977 2.493862 3.680012 1.412166 7.490842 8.090005 3.668411 9.545995 5.033682 2.890112 7.888546 5.592924 0.000000 9.872270 8.361851 8.649752 8.911239 4.462516 1.408536 7.352389 6.789962 4.170147 6.012711 7.438578 6.720970 6.423966 2.421852 3.844061 2.784717 7.083823 7.513754 4.646784 8.208740 4.657678 1.409104 7.628610 5.195990 2.459070 0.000000 10.070046 9.586839 9.449985 10.065369 5.481810 2.395122 7.225001 7.788163 3.771892 6.645436 8.450474 7.661997 7.124546 2.830534 4.256174 2.409807 7.880196 8.380901 4.645460 9.359419 5.386822 2.481722 8.182072 5.777981 1.404947 1.426706 0.000000 2.162167 6.966835 4.802463 6.341758 6.047073 8.691979 2.492362 4.827947 6.387646 5.339726 4.521636 3.843870 2.451760 6.310544 5.700286 6.701502 5.769597 4.917279 5.783689 5.926217 5.552325 6.926758 1.407868 2.802245 7.613851 7.792650 8.108134 0.000000 4.438194 6.982065 5.407534 6.782210 4.587091 6.431773 2.400882 4.599309 4.289914 4.380073 4.755235 3.859006 2.462744 4.047185 3.760161 4.362640 5.297679 4.936064 3.940319 6.169935 4.052212 4.673779 2.822302 1.407164 5.203809 5.438904 5.677668 2.434779 0.000000 3.109387 7.551507 5.422435 7.166282 5.681725 7.832498 1.397160 5.173031 5.162125 5.016902 5.167342 4.380360 2.860913 5.322891 4.836767 5.502432 5.792914 5.276494 4.752935 6.631841 5.033956 6.060666 2.464209 2.449244 6.359440 6.824691 6.963401 1.420309 1.414981 0.000000 5.452175 3.046191 2.337438 2.833358 4.824138 8.888456 6.370168 2.058838 7.984392 4.668707 1.110322 2.193346 2.789119 6.939772 6.144469 8.025454 4.011003 2.484953 6.921036 2.124930 5.044346 7.115245 2.958544 3.970302 9.117086 8.309783 9.229697 4.190092 4.961876 5.069139 0.000000 5.714601 3.969424 4.718359 2.556236 5.338532 7.871676 6.284528 3.427785 8.161799 5.963319 2.164790 1.104790 2.182788 6.834550 6.535551 7.858339 5.764746 4.476423 7.437614 2.641866 5.777602 6.664329 2.799612 3.365695 8.639576 7.552713 8.486250 4.159026 4.564985 4.902245 2.519418 0.000000 6.550890 3.692770 4.769070 3.209069 3.846919 6.214685 6.231452 2.782002 6.954854 4.990638 2.186836 1.106390 2.162181 5.333771 5.198326 6.476581 4.996289 4.067180 6.286159 2.792981 4.476013 5.002290 3.445719 2.654481 7.226291 5.919133 6.964885 4.606896 4.055634 4.873373 3.098662 1.777632 0.000000 7.171315 2.959632 3.233815 4.140081 1.936774 6.504244 6.620594 1.035059 6.106332 2.841862 2.180525 2.825653 3.333152 4.589775 3.911857 5.907705 2.518236 2.067145 5.062082 2.988500 2.621399 4.605641 4.391899 3.475836 6.999469 5.917434 6.986945 5.310817 4.588031 5.413381 3.010375 3.829297 2.688572 0.000000 8.230780 4.191311 3.217204 6.014521 2.559890 7.735461 7.593349 2.677520 6.204374 2.098443 4.097678 5.110347 5.312962 5.174617 4.074474 6.362533 1.104651 2.180931 4.925452 4.763174 2.660397 5.560251 6.041102 5.295041 7.637324 6.960414 7.880691 6.659565 5.995534 6.653232 4.479084 6.087624 5.133651 2.454926 0.000000 7.425580 5.207489 2.563725 6.747103 3.845304 8.973730 7.055377 3.350873 6.310439 2.107457 4.615208 5.661695 5.524536 5.896393 4.539019 6.832845 1.100819 2.152141 4.926838 5.539668 3.365784 6.617581 5.850524 5.598257 8.214170 8.014824 8.722174 6.218517 5.986496 6.292854 4.578900 6.586949 5.989756 3.577434 1.800397 0.000000 7.175509 8.273120 5.897968 9.201187 4.310151 7.095456 4.850383 5.690830 2.152825 2.951354 6.785024 6.777261 5.817674 3.369809 2.269087 3.307795 4.349528 5.249861 1.089039 8.140623 3.045301 4.755479 6.209698 4.868653 4.645084 5.735260 5.701238 5.772027 4.303441 4.825971 6.991287 7.805875 6.825540 5.418746 4.946520 4.563653 0.000000 8.258405 10.006933 8.121307 10.691474 5.665094 6.321224 5.193449 7.495191 1.018259 5.137327 8.420529 8.002844 6.935120 3.270879 3.258025 2.161405 6.608235 7.381899 2.141765 9.754281 4.651394 4.555898 7.426089 5.659383 2.922878 4.926943 4.282821 6.811448 4.830971 5.517876 8.770726 8.964166 7.844815 7.050848 7.057950 6.993752 2.524806 0.000000 9.109033 6.260669 6.823289 7.090453 2.449745 2.772093 7.144714 4.830035 4.463726 4.440391 5.599487 5.191516 5.201067 2.177261 2.958045 3.456940 5.233415 5.616336 4.246317 6.266698 3.069049 1.095199 6.515638 4.248809 3.985066 2.202818 3.485719 6.973845 4.928080 6.305002 6.533984 6.120779 4.380167 3.874032 4.971791 6.242707 5.216738 5.444880 0.000000 3.164405 5.522315 4.048026 4.514297 6.151027 9.262201 4.658076 4.063163 7.873712 5.752897 3.199844 2.754721 2.180731 7.273844 6.631170 8.007002 5.663222 4.360024 7.074223 4.322310 6.030266 7.608384 1.094897 3.431642 8.955325 8.583640 9.207239 2.170621 3.917154 3.451233 2.632989 2.672683 3.803470 4.793297 6.408786 6.158792 7.114828 8.471564 7.341239 0.000000 6.060158 5.546937 5.225323 5.530937 3.166592 4.969593 4.561343 3.543872 4.682831 4.043086 3.742137 2.774474 2.180517 3.313235 3.334596 4.223624 4.758688 4.385688 4.237776 4.882542 3.248274 3.339490 3.432023 1.095850 4.998078 4.243776 4.989062 3.898020 2.161216 3.433603 4.408387 3.655838 2.417995 3.178806 5.095969 5.724396 4.910793 5.525049 3.216544 4.344585 0.000000 6.521943 6.299420 3.694739 7.402205 3.227680 7.587295 5.213998 3.767070 4.050689 1.020214 4.973718 5.388826 4.725537 4.075241 2.630444 4.738400 2.147745 3.054194 2.675024 6.267035 2.091654 5.122802 5.112074 4.265092 6.144834 6.419184 6.857182 5.084086 4.238341 4.671837 5.086094 6.422554 5.604422 3.712060 2.967332 2.368056 2.295492 4.691118 5.107225 5.797201 4.408425 0.000000 9.833900 10.828624 9.893734 11.313806 6.473212 4.569498 6.645455 8.655418 2.910550 6.930440 9.399838 8.654002 7.783944 3.492669 4.521540 2.198041 8.343478 8.966152 4.218036 10.536041 5.941529 3.985066 8.563507 6.367801 1.094983 3.453620 2.174843 8.137164 5.786814 6.803974 9.994221 9.513735 8.180518 7.996040 8.553174 8.995411 5.062428 2.886402 5.080024 9.649261 5.883702 6.824860 0.000000 10.884050 10.473772 10.496167 10.860709 6.503338 2.564479 7.994594 8.779472 4.716258 7.736665 9.370713 8.498833 7.987582 3.923060 5.349242 3.417388 8.958412 9.427577 5.688313 10.223828 6.468424 3.450421 9.040661 6.653979 2.182375 2.169594 1.093579 8.951023 6.535879 7.792128 10.172003 9.256899 7.756515 7.969514 8.934205 9.810987 6.725104 5.093949 4.364718 10.061682 5.865369 7.946321 2.526020 0.000000 5.267494 7.717700 6.196216 7.669908 4.691745 5.888275 2.586520 5.298703 3.427636 4.569830 5.628840 4.746234 3.459435 3.432611 3.374991 3.465062 5.705743 5.608612 3.378964 7.010879 4.057384 4.175279 3.916238 2.186397 4.220864 4.788320 4.814950 3.419917 1.094057 2.159191 5.927904 5.500441 4.757369 5.115105 6.338205 6.390877 3.880304 3.911185 4.658749 5.011032 2.506357 4.374363 4.730286 5.657108 0.000000 9.256592 0.996566 4.881264 2.385951 5.533204 9.159437 9.800188 3.689710 9.994215 6.439277 3.307956 4.379746 5.747428 8.293715 7.780735 9.672540 5.431696 4.488517 8.957110 1.957704 6.449650 7.931079 6.498095 6.574054 10.617164 9.045433 10.319536 7.815662 7.881971 8.450116 3.834024 4.513289 4.358946 3.902405 5.044266 6.094986 9.249062 10.948630 6.956254 6.239191 6.377900 7.280004 11.662634 11.164600 8.622817 0.000000 10.795094 7.843428 9.052694 8.355743 4.801940 0.989297 8.688102 6.900387 6.005616 6.848224 7.381689 6.691367 6.826151 3.932320 5.135889 4.677555 7.607409 7.867355 6.226363 7.793150 5.472604 2.529407 8.178201 5.871937 4.435675 1.985982 3.241887 8.645572 6.511014 7.921412 8.394965 7.391096 5.691694 5.960851 7.269294 8.633902 7.284593 6.838743 2.411135 8.989317 4.793819 7.477842 5.387543 3.539044 6.115703 8.347288 0.000000 2.683695 9.312071 6.665074 8.872207 7.429649 9.433000 0.996075 6.907756 5.995591 6.379410 6.908581 6.230183 4.729264 6.771305 6.232964 6.621175 7.182000 6.758718 5.746492 8.379863 6.598051 7.685180 3.954705 4.422780 7.396252 8.341617 8.217400 2.556908 3.243485 1.977569 6.608362 6.630776 6.812972 7.233710 8.151418 7.451841 5.557496 6.028729 8.070532 4.673251 5.371483 5.779484 7.584364 8.974594 3.563528 10.213508 9.641885 0.000000 C20H18IN3O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 505.1349699999998 AuxInfo=1/0/N:24,27,25,29,23,12,22,19,17,13,26,14,15,28,16,11,30,18,21,20,1,9,10,8,6,7,3,5,2,4/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,27.1,28.1,30.1/rA:48IOO1O1O1OONNNCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s8;s11;s12;;s14;s9s14;s10;s3s8s17;s9s15;s2s4s11;s5s10s15;s14;s13;s13;s16;s6s22;s25s26;s1s23;s24;s7s28s29;s11;s12;s12;s8;s17;s17;s19;s9;s22;s23;s24;s10;s25;s27;s29;s2;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1304367 0.0768520 0.0584970 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= 23220 NPrTT= 119497 LenC2= 19691 LenP2D= 60206. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 337 RedAO= T EigKep= 4.24D-04 NBF= 337 NBsUse= 337 1.00D-06 EigRej= -1.00D+00 NBFU= 337 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= 321 322 322 322 322 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1397.73372855649 -1396.92098282409 0.812745732400 -1397.85988331772 -0.938900493629 -1398.13335798005 -0.273474662328 -1398.23676896117 -0.103410981121 -1398.28015275162 -0.043383790454 -1398.28860419134 -0.008451439713 -1398.28966972310 -0.001065531766 -1398.28982521701 -0.000155493909 -1398.28986334931 -0.000038132296 -1398.28986558453 -0.000002235221 -1398.28986581545 -0.000000230919 -1398.28986587950 -0.000000064052 -1398.28986588525 -0.000000005750 -1398.28986588667 -0.000000001417 -1398.28986588694 -0.000000000267 -1398.28986588705 -0.000000000109 -1398.28986588702 0.000000000029 -1398.28986589 18 1.383872921985e+03 -8.972051593887e+03 3.335074127855e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 363949 IEndB= 363949 NGot= 939524096 MDV= 939290694 LenX= 939290694 LenY= 939176684 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523275 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= 740000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. 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 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.46D-14 1.00D-09 XBig12= 6.53D+02 9.89D+00. AX will form 147 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.46D-14 1.00D-09 XBig12= 2.56D+02 3.63D+00. 144 vectors produced by pass 2 Test12= 2.46D-14 1.00D-09 XBig12= 1.01D+00 1.11D-01. 144 vectors produced by pass 3 Test12= 2.46D-14 1.00D-09 XBig12= 6.31D-04 1.84D-03. 121 vectors produced by pass 4 Test12= 2.46D-14 1.00D-09 XBig12= 1.42D-07 2.34D-05. 25 vectors produced by pass 5 Test12= 2.46D-14 1.00D-09 XBig12= 1.69D-11 4.21D-07. 3 vectors produced by pass 6 Test12= 2.46D-14 1.00D-09 XBig12= 4.43D-15 4.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 728 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 281.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.173 17.934 308.609 60.246 -23.424 223.550 567.956 17.039 599.758 162.948 -95.875 458.051 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12247.500S Wed Nov 1 04:17:07 2017 -18.81859 -18.80186 -18.79355 -18.77296 -18.74572 -18.73388 -14.07273 -14.04247 -14.01931 -10.04337 -10.01752 -9.99855 -9.98491 -9.97234 -9.96605 -9.96349 -9.96189 -9.95472 -9.94935 -9.92674 -9.92632 -9.92540 -9.92399 -9.92323 -9.91669 -9.91514 -9.91454 -9.91418 -9.91051 -1.02530 -0.98231 -0.97082 -0.95723 -0.94428 -0.94333 -0.92464 -0.85594 -0.84809 -0.79507 -0.78091 -0.74364 -0.73182 -0.70671 -0.69421 -0.68399 -0.67987 -0.66058 -0.64441 -0.62079 -0.59914 -0.59373 -0.56697 -0.56496 -0.55516 -0.54344 -0.53812 -0.53239 -0.51485 -0.50022 -0.49655 -0.48806 -0.46938 -0.45937 -0.45277 -0.44202 -0.43672 -0.42442 -0.41894 -0.41414 -0.41087 -0.40408 -0.40214 -0.39966 -0.39546 -0.38257 -0.37491 -0.37412 -0.37279 -0.36799 -0.36626 -0.36136 -0.35850 -0.35140 -0.35051 -0.34393 -0.33478 -0.33150 -0.32747 -0.32419 -0.31795 -0.30607 -0.30507 -0.29784 -0.28189 -0.28135 -0.26957 -0.26326 -0.25604 -0.24968 -0.24164 -0.22672 -0.22202 -0.21242 -0.21028 -0.20275 -0.19896 -0.19288 -0.08007 -0.07897 -0.06151 -0.05082 -0.04772 -0.03621 -0.02874 -0.01793 0.01911 0.02509 0.03088 0.03288 0.03705 0.04340 0.04676 0.04951 0.06370 0.07980 0.08487 0.09060 0.09435 0.09876 0.11033 0.11170 0.11528 0.11901 0.12369 0.12635 0.13715 0.14053 0.14230 0.14537 0.15095 0.15344 0.15554 0.15920 0.16571 0.17050 0.17463 0.18421 0.18512 0.19850 0.20072 0.20380 0.20905 0.21386 0.21894 0.22237 0.23007 0.24086 0.25090 0.25780 0.26316 0.26768 0.27322 0.27901 0.28317 0.28848 0.29250 0.29291 0.30036 0.30699 0.30859 0.31223 0.31676 0.31956 0.32627 0.32892 0.33667 0.34119 0.34537 0.34890 0.35544 0.35833 0.35952 0.36275 0.36819 0.37419 0.37592 0.38102 0.38770 0.39116 0.39474 0.39922 0.40012 0.40306 0.40806 0.40838 0.41721 0.42559 0.42756 0.43318 0.44184 0.44490 0.45909 0.46502 0.47144 0.47363 0.47614 0.48290 0.49041 0.49047 0.49617 0.50654 0.50940 0.51701 0.52448 0.52949 0.53327 0.53885 0.54817 0.55249 0.57666 0.58207 0.59807 0.60229 0.60360 0.61117 0.63307 0.63533 0.64361 0.64871 0.65157 0.66103 0.66190 0.66913 0.67641 0.67964 0.69782 0.69852 0.70952 0.71412 0.71677 0.73363 0.73454 0.74493 0.76020 0.76876 0.77016 0.79710 0.80248 0.80787 0.82344 0.82609 0.83117 0.84543 0.85395 0.86977 0.87422 0.87699 0.89124 0.89649 0.90204 0.91842 0.93115 0.93865 0.94116 0.94538 0.95805 0.98190 0.98244 0.99206 0.99345 1.01062 1.02137 1.02531 1.03577 1.05207 1.06386 1.08351 1.09583 1.10010 1.11603 1.12477 1.13831 1.15036 1.16641 1.17884 1.20013 1.20641 1.21645 1.23378 1.24992 1.26729 1.28891 1.29939 1.31437 1.36504 1.40151 1.42934 1.45410 1.48401 1.51479 1.54185 1.58779 1.66822 1.72225 1.72970 1.73296 1.75399 13.41930 22.26139 22.28463 22.40671 22.44032 22.47986 22.52639 22.54526 22.57275 22.58082 22.58471 22.60312 22.60471 22.64527 22.65618 22.66918 22.68861 22.69755 22.74120 22.78949 22.79209 31.47433 31.49414 31.52609 41.44391 41.51827 41.52003 41.52618 41.56204 41.58063 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 I O O O O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.099151 -0.392758 -0.277064 -0.233849 -0.355294 -0.436379 -0.409850 -0.369004 -0.399542 -0.373446 -0.124386 -0.636340 0.548106 0.183935 0.188870 0.207109 -0.524779 0.258868 -0.367315 0.157942 0.205042 -0.578895 -0.320237 -0.403189 -0.315062 0.302028 -0.339115 -0.536236 -0.305480 0.376227 0.296703 0.257839 0.226684 0.359740 0.262664 0.248030 0.256646 0.316412 0.288422 0.250844 0.259615 0.316568 0.235475 0.253989 0.260463 0.382733 0.357166 0.340951 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 28 29 30 I O O O O O O N N N C C C C C C C C C C C C C C C C C C C C 0.099151 -0.010025 -0.277064 -0.233849 -0.355294 -0.079214 -0.068899 -0.009265 -0.083130 -0.056878 0.172317 -0.151817 0.548106 0.183935 0.188870 0.207109 -0.014085 0.258868 -0.110669 0.157942 0.205042 -0.290473 -0.069393 -0.143573 -0.079587 0.302028 -0.085126 -0.536236 -0.045018 0.376227 0.00000 -1.04297801e+00 -1.41884444e+00 1.10415776e+00 3.13172551e+02 1.79339907e+01 3.08608750e+02 6.02456290e+01 -2.34237516e+01 2.23549760e+02 -3.2174 -2.4534 0.0004 0.0005 0.0008 1.7628 9.3397 10.9932 13.0375 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.2833 10.9338 12.7609 22.5627 24.6514 35.2813 41.9069 60.9812 71.9606 88.9740 91.6318 124.3223 130.8994 139.9267 150.5885 159.2161 189.3506 197.2313 221.7949 225.4493 243.4990 278.1378 290.8895 317.2665 329.5528 336.2906 344.6985 358.8749 369.8082 398.8472 427.6296 430.1250 432.9050 438.8670 443.9941 447.3362 462.7554 480.8886 499.0715 513.3740 530.6448 554.1867 560.2624 590.4862 595.6936 598.7221 621.4371 623.7668 627.2885 653.5573 683.5573 707.9811 710.4440 723.8179 757.5057 761.9759 763.6987 771.7174 798.7823 805.2567 809.6759 814.1263 829.9179 843.5105 860.8438 874.6568 878.6281 905.1990 919.1060 935.0246 937.3349 958.6105 964.5966 998.0941 1011.9825 1023.5705 1066.6550 1079.0877 1109.3694 1124.0678 1127.2790 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