Gaussian 09 GINC-KIMIK2028 CBGUSER 000254689 EM64L-G09RevD.01 14-Feb-2018 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 472.0965999999998 0 1 AuxInfo=1/0/N:30,29,27,19,28,24,23,18,22,16,15,20,25,17,21,26,1,13,12,14,11,10,7,6,8,9,5,4,3,2/CRV:5.3,6.3,7.3,9.3,12.3,13.3,15.3,16.3,18.2,22.1,23.1,24.1,25.1,26.1/rA:47BrOOOOO1O1O1O1O1NNN2NCCCCCC3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s3;s4s15;s2s11s15;s2s16;s5s18;s11s12;s1s11s13;s13s20;s3s6;s4s7;s8s14s22;s9s12s14;s23;s5s10;s24;s28;s15;s16;s17;s18;s19;s19;s12;s14;s27;s27;s27;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3698.inp" -scrdir="/scratch/" chk=000254689.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 000254689 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 79 16 16 16 16 16 16 16 16 16 14 14 14 14 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 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 5 5 6 7 8 9 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 22 23 24 27 27 27 28 29 29 29 30 30 30 21 17 18 15 23 16 24 19 28 23 24 25 26 28 17 20 21 20 26 37 21 22 25 26 38 16 17 31 18 32 33 19 34 35 36 22 25 27 29 39 40 41 30 42 43 44 45 46 47 1.8095 1.4363 1.4548 1.4416 1.4039 1.4471 1.403 1.4464 1.3937 1.2015 1.2034 1.2025 1.2174 1.2067 1.4746 1.408 1.4348 1.3834 1.4371 1.0346 1.3218 1.4046 1.4653 1.4043 1.0329 1.542 1.5547 1.1185 1.5421 1.1165 1.1216 1.5367 1.1165 1.1062 1.1055 1.4212 1.4502 1.4813 1.4764 1.1035 1.1041 1.1042 1.4809 1.1042 1.1133 1.1043 1.1008 1.1113 1.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 17 15 16 19 17 17 20 20 20 26 21 25 25 26 3 3 3 16 16 17 4 4 4 15 15 18 2 2 2 11 11 15 2 2 2 16 16 19 5 5 5 18 18 35 11 11 12 1 1 11 13 13 20 3 3 6 4 4 7 8 8 14 9 9 12 23 23 23 39 39 40 5 5 10 24 24 24 42 42 43 28 28 28 45 45 46 2 3 4 5 11 11 11 12 12 12 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 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 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 18 23 24 28 20 21 21 26 37 37 22 26 38 38 16 17 31 17 31 31 15 18 32 18 32 32 11 15 33 15 33 33 16 19 34 19 34 34 18 35 36 35 36 36 12 22 22 11 13 13 20 25 25 6 27 27 7 29 29 14 22 22 12 14 14 39 40 41 40 41 41 10 30 30 42 43 44 43 44 44 45 46 47 46 47 47 111.9675 117.9863 120.2122 117.8825 128.4996 127.5504 103.6867 119.2573 122.5105 118.2288 105.3326 127.1223 116.6181 116.2596 107.8298 104.7542 110.5411 105.8419 112.5239 114.8165 105.1069 107.3999 110.3836 106.0107 113.6553 113.7223 106.6146 107.9242 106.3009 112.7721 110.2987 112.5133 107.7427 105.6514 105.3633 112.9978 112.7504 111.6918 109.9838 102.4655 109.6991 112.658 111.3552 110.3163 130.0996 107.1965 122.6627 121.6209 124.3607 113.9938 109.7592 127.8963 122.3401 120.5632 107.7406 131.6962 119.8639 108.0683 132.0676 116.2231 132.2726 111.5029 118.2577 124.7003 117.0406 112.9542 110.8584 110.8189 107.5881 107.5105 106.8401 120.5133 108.6293 130.8291 111.327 114.137 111.172 106.0975 107.1154 106.5758 111.4448 109.558 112.972 107.3356 108.5659 106.7054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 17 17 17 23 23 23 15 15 24 24 24 16 16 28 28 28 19 19 20 20 20 21 21 21 17 17 21 21 17 17 20 20 26 26 37 37 20 20 37 37 22 22 21 21 26 26 38 38 25 25 38 38 3 3 3 17 17 17 31 31 31 3 3 3 16 16 16 31 31 31 4 4 4 15 15 15 32 32 32 2 2 2 16 16 16 34 34 34 11 11 12 12 13 13 20 20 3 3 3 6 6 6 4 4 4 7 7 7 5 5 5 10 10 10 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 17 17 17 18 18 18 15 15 15 23 23 16 16 16 24 24 19 19 19 28 28 17 17 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 20 26 26 26 26 21 21 22 22 25 25 25 25 26 26 26 26 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 25 25 25 25 27 27 27 27 27 27 29 29 29 29 29 29 30 30 30 30 30 30 11 15 33 16 19 34 16 17 31 6 27 15 18 32 7 29 18 35 36 10 30 2 15 33 2 15 33 12 22 12 22 1 13 1 13 11 22 11 22 9 14 9 14 1 11 20 25 8 22 8 22 9 12 9 12 4 18 32 4 18 32 4 18 32 2 11 33 2 11 33 2 11 33 2 19 34 2 19 34 2 19 34 5 35 36 5 35 36 5 35 36 13 25 13 25 8 14 8 14 39 40 41 39 40 41 42 43 44 42 43 44 45 46 47 45 46 47 123.9686 2.5657 -118.3566 -6.2861 114.7546 -126.8826 113.1348 -134.4546 -10.2483 0.1218 -179.8824 140.4248 -106.9944 17.4914 -1.9715 178.2042 -67.679 172.308 55.1248 -1.0579 177.2106 -61.2168 57.0501 -176.2204 111.9088 -129.8243 -3.0949 -6.2688 176.0639 179.3362 1.6689 5.503 -176.2252 179.9705 -1.7577 -175.0838 2.269 5.6017 -177.0455 176.7528 -2.8347 -3.9033 176.5092 179.2668 1.0496 0.0935 -179.1484 -179.1886 1.1781 0.696 -178.9373 -178.4477 1.1104 1.6674 -178.7746 -140.48 105.9603 -19.6752 107.8443 -5.7154 -131.3509 -18.312 -131.8717 102.4928 -111.6447 130.858 5.3176 2.1752 -115.3222 119.1375 126.9198 9.4225 -116.1179 -104.635 139.0367 11.202 7.3315 -108.9969 123.1685 132.926 16.5976 -111.237 -162.9344 -49.3128 75.2422 -45.3719 68.2497 -167.1953 83.014 -163.3644 -38.8093 -1.1748 178.1172 -179.0553 0.2366 -2.2494 177.3061 178.595 -1.8495 1.408 -119.4258 122.1133 -178.5967 60.5694 -57.8915 103.781 -16.2934 -136.8772 -76.0139 163.9118 43.328 148.4109 -92.9509 25.86 -33.5605 85.0777 -156.1114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 262 282 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= 22791 NPrTT= 117552 LenC2= 19241 LenP2D= 58854. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 335 RedAO= T EigKep= 1.48D-03 NBF= 335 NBsUse= 335 1.00D-06 EigRej= -1.00D+00 NBFU= 335 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00227 0.00284 0.00452 0.00532 0.00708 0.01011 0.01016 0.01031 0.01141 0.01153 0.01246 0.01372 0.01486 0.01552 0.01621 0.01641 0.01665 0.01719 0.01951 0.02221 0.02653 0.02941 0.03356 0.03388 0.03603 0.04091 0.04244 0.04441 0.04560 0.04721 0.05038 0.05116 0.05559 0.05674 0.05780 0.06502 0.06751 0.06891 0.07322 0.07376 0.07392 0.07446 0.07709 0.07747 0.07865 0.08498 0.09033 0.11356 0.11505 0.13865 0.14526 0.15296 0.15660 0.15951 0.15986 0.16008 0.16018 0.16030 0.16265 0.16373 0.16394 0.16499 0.16732 0.16983 0.19284 0.21217 0.22344 0.22759 0.23429 0.23592 0.24175 0.24576 0.24853 0.24925 0.24982 0.24992 0.25001 0.25059 0.25138 0.25204 0.25626 0.25687 0.26723 0.26813 0.27756 0.28844 0.30043 0.31363 0.31536 0.31796 0.31922 0.32212 0.32281 0.32458 0.33039 0.33101 0.33175 0.33227 0.33246 0.33255 0.33286 0.33389 0.33591 0.33630 0.34240 0.34491 0.35154 0.35695 0.36113 0.36383 0.36686 0.37796 0.37828 0.38566 0.38853 0.39709 0.40033 0.42032 0.42347 0.42491 0.43742 0.44707 0.44982 0.45705 0.46788 0.49214 0.51200 0.58679 0.90245 0.97910 1.00835 1.02743 1.03685 2.08114 RFO step: Lambda=-2.70621238D-07. 1 2 3 0.00136816 0.00000177 0.00000000 0.00000167 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 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 3.62896 2.79506 2.80634 2.80183 2.68501 2.81023 2.70974 2.80607 2.67591 2.35647 2.35195 2.37212 2.38954 2.36024 2.75719 2.64245 2.70614 2.60103 2.66504 1.96138 2.49520 2.66106 2.73836 2.65049 1.93747 2.92226 2.94733 2.08519 2.91220 2.08070 2.08716 2.91869 2.08119 2.08076 2.08369 2.65371 2.75501 2.84887 2.84041 2.07658 2.08607 2.08562 2.84620 2.09129 2.08607 2.07950 2.07820 2.08974 2.08115 1.90358 2.01515 2.02917 2.01866 2.23290 2.21813 1.82420 2.09148 2.15900 2.03252 1.83422 2.26545 2.00834 2.00939 1.92504 1.83734 1.90955 1.84627 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-0.00121 -0.00121 -0.00282 -0.00258 -0.00258 -0.00435 -0.00411 -0.00411 -0.00381 -0.00403 -0.00405 -0.00213 -0.00235 -0.00237 3.62929 2.79506 2.80642 2.80145 2.68520 2.81039 2.70939 2.80594 2.67607 2.35641 2.35209 2.37220 2.38960 2.36014 2.75694 2.64229 2.70628 2.60099 2.66505 1.96128 2.49514 2.66112 2.73838 2.65041 1.93748 2.92229 2.94728 2.08517 2.91188 2.08072 2.08716 2.91890 2.08112 2.08072 2.08368 2.65366 2.75497 2.84879 2.84051 2.07657 2.08607 2.08563 2.84621 2.09127 2.08609 2.07944 2.07825 2.08976 2.08113 1.90346 2.01519 2.02915 2.01869 2.23306 2.21799 1.82412 2.09143 2.15883 2.03274 1.83421 2.26554 2.00825 2.00939 1.92494 1.83755 1.90968 1.84619 1.93987 2.00208 1.86113 1.92664 1.89746 1.82673 1.98229 1.96626 1.89109 1.85898 1.92771 2.02569 1.85915 1.90121 1.83424 1.92932 1.85520 1.96551 1.96220 1.91285 1.90492 1.82479 1.92570 1.95674 1.91268 1.93728 2.24351 1.86636 2.17331 2.12579 2.18142 1.97582 1.92406 2.25665 2.10242 2.12490 1.93401 2.22427 2.10556 1.93670 2.24063 2.09544 2.25724 1.93050 2.12220 2.15786 2.00311 1.94803 1.90655 1.90840 1.91319 1.91608 1.86991 2.13024 1.92627 2.22620 1.89880 1.96532 1.90866 1.86949 1.88624 1.93308 1.91906 1.88364 1.94133 1.90098 1.93019 1.88734 2.47533 0.28439 -1.77760 -0.50216 1.62299 -2.58563 1.49110 -2.80805 -0.64791 -0.01537 3.12227 2.70481 -1.60378 0.56122 0.06161 -3.05591 -1.33198 2.85473 0.77067 -0.08946 3.02143 -1.06077 1.02853 -3.13491 1.92364 -2.27024 -0.15050 -0.11768 3.02856 -3.12992 0.01633 0.12527 -3.03415 3.13900 -0.02042 3.13423 -0.01276 -0.02909 3.10711 -3.13535 0.00904 0.02643 -3.11237 3.13830 0.01520 -0.00408 3.12568 3.13811 -0.00532 -0.00610 3.13365 -3.13882 -0.00009 0.00540 -3.13906 -2.60203 1.63908 -0.51249 1.70264 -0.33943 -2.49101 -0.48084 -2.52291 1.60870 -1.99302 2.18354 0.08635 0.04543 -2.06119 2.12479 2.18986 0.08324 -2.01396 -1.48491 2.69686 0.52563 0.51157 -1.58984 2.52211 2.67345 0.57204 -1.59920 -3.02742 -1.01418 1.14515 -0.98161 1.03164 -3.09222 1.21653 -3.05341 -0.89408 -0.00836 -3.13933 3.13765 0.00667 0.01287 -3.12666 3.14159 0.00206 0.01758 -2.10095 2.14101 -3.12824 1.03641 -1.00482 1.50712 -0.56250 -2.71948 -1.60805 2.60551 0.44853 2.79975 -1.41204 0.65560 -0.37467 1.69673 -2.51882 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000180 0.000026 0.008799 0.001368 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.576189e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 4 4 5 5 6 7 8 9 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 22 23 24 27 27 27 28 29 29 29 30 30 30 21 17 18 15 23 16 24 19 28 23 24 25 26 28 17 20 21 20 26 37 21 22 25 26 38 16 17 31 18 32 33 19 34 35 36 22 25 27 29 39 40 41 30 42 43 44 45 46 47 1.9204 1.4791 1.4851 1.4827 1.4208 1.4871 1.4339 1.4849 1.416 1.247 1.2446 1.2553 1.2645 1.249 1.459 1.3983 1.432 1.3764 1.4103 1.0379 1.3204 1.4082 1.4491 1.4026 1.0253 1.5464 1.5597 1.1034 1.5411 1.1011 1.1045 1.5445 1.1013 1.1011 1.1026 1.4043 1.4579 1.5076 1.5031 1.0989 1.1039 1.1037 1.5061 1.1067 1.1039 1.1004 1.0997 1.1058 1.1013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 17 15 16 19 17 17 20 20 20 26 21 25 25 26 3 3 3 16 16 17 4 4 4 15 15 18 2 2 2 11 11 15 2 2 2 16 16 19 5 5 5 18 18 35 11 11 12 1 1 11 13 13 20 3 3 6 4 4 7 8 8 14 9 9 12 23 23 23 39 39 40 5 5 10 24 24 24 42 42 43 28 28 28 45 45 46 2 3 4 5 11 11 11 12 12 12 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 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 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 18 23 24 28 20 21 21 26 37 37 22 26 38 38 16 17 31 17 31 31 15 18 32 18 32 32 11 15 33 15 33 33 16 19 34 19 34 34 18 35 36 35 36 36 12 22 22 11 13 13 20 25 25 6 27 27 7 29 29 14 22 22 12 14 14 39 40 41 40 41 41 10 30 30 42 43 44 43 44 44 45 46 47 46 47 47 109.0672 115.4594 116.2628 115.6608 127.9359 127.0894 104.5187 119.8329 123.7016 116.4549 105.0931 129.8008 115.0692 115.1298 110.2964 105.2718 109.4094 105.7836 111.142 114.7234 106.6368 110.3812 108.7243 104.654 113.5686 112.6728 108.3549 106.5062 110.4458 116.0779 106.5137 108.9303 105.0899 110.552 106.2948 112.6178 112.42 109.5968 109.134 104.5497 110.3199 112.1278 109.5991 110.9993 128.5585 106.9271 124.5137 121.7859 125.0007 113.205 110.2438 129.2882 120.465 121.7534 110.815 127.4312 120.6272 110.9578 128.3959 120.0598 129.3301 110.6101 121.5941 123.6319 114.7739 111.6164 109.2346 109.3461 109.6142 109.784 107.1376 122.0514 110.3693 127.5493 108.7934 112.6149 109.3618 107.1197 108.0607 110.7495 109.9476 107.9315 111.2283 108.9283 110.5853 108.1352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-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 = -0.0001|-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 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 18 18 18 17 17 17 23 23 23 15 15 24 24 24 16 16 28 28 28 19 19 20 20 20 21 21 21 17 17 21 21 17 17 20 20 26 26 37 37 20 20 37 37 22 22 21 21 26 26 38 38 25 25 38 38 3 3 3 17 17 17 31 31 31 3 3 3 16 16 16 31 31 31 4 4 4 15 15 15 32 32 32 2 2 2 16 16 16 34 34 34 11 11 12 12 13 13 20 20 3 3 3 6 6 6 4 4 4 7 7 7 5 5 5 10 10 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 28 28 28 28 28 17 17 17 18 18 18 15 15 15 23 23 16 16 16 24 24 19 19 19 28 28 17 17 17 17 17 17 20 20 20 20 21 21 21 21 20 20 20 20 26 26 26 26 21 21 22 22 25 25 25 25 26 26 26 26 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 25 25 25 25 27 27 27 27 27 27 29 29 29 29 29 29 30 30 30 30 30 11 15 33 16 19 34 16 17 31 6 27 15 18 32 7 29 18 35 36 10 30 2 15 33 2 15 33 12 22 12 22 1 13 1 13 11 22 11 22 9 14 9 14 1 11 20 25 8 22 8 22 9 12 9 12 4 18 32 4 18 32 4 18 32 2 11 33 2 11 33 2 11 33 2 19 34 2 19 34 2 19 34 5 35 36 5 35 36 5 35 36 13 25 13 25 8 14 8 14 39 40 41 39 40 41 42 43 44 42 43 44 45 46 47 45 46 141.8249 16.2772 -101.8601 -28.7738 92.9943 -148.1383 85.4227 -160.8986 -37.1276 -0.9022 178.897 155.0248 -91.8536 32.2104 3.4689 -175.0727 -76.3437 163.5268 44.1264 -5.046 173.1046 -60.7969 58.9162 -179.629 110.232 -130.0549 -8.6001 -6.7727 173.5469 -179.3902 0.9294 7.1258 -173.8756 179.827 -1.1744 179.6386 -0.7324 -1.5937 178.0353 -179.6015 0.4948 1.5436 -178.3601 179.8447 0.8839 -0.2504 179.1146 179.779 -0.3083 -0.3792 179.5335 -179.88 0.0214 0.2782 -179.8204 -149.1368 93.8731 -29.4088 97.5112 -19.4788 -142.7607 -27.6094 -144.5995 92.1186 -114.1625 125.1275 4.9679 2.6351 -118.0748 121.7656 125.5087 4.7987 -115.3609 -85.0538 154.5336 30.1352 29.3296 -91.083 144.5187 153.1879 32.7752 -91.6231 -173.4589 -58.1101 65.6299 -56.2398 59.1091 -177.1509 69.6976 -174.9536 -51.2136 -0.4649 -179.8947 179.8384 0.4086 0.6888 -179.2135 179.9976 0.0953 1.0444 -120.3339 122.7124 -179.1705 59.4511 -57.5026 86.513 -32.0812 -155.6669 -91.8857 149.5201 25.9344 160.6318 -80.6729 37.7949 -21.3454 97.3499 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 472.0965999999998 AuxInfo=1/0/N:30,29,27,19,28,24,23,18,22,16,15,20,25,17,21,26,1,13,12,14,11,10,7,6,8,9,5,4,3,2/CRV:5.3,6.3,7.3,9.3,12.3,13.3,15.3,16.3,18.2,22.1,23.1,24.1,25.1,26.1/rA:47BrOOOOO1O1O1O1O1NNN2NCCCCCC3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s3;s4s15;s2s11s15;s2s16;s5s18;s11s12;s1s11s13;s13s20;s3s6;s4s7;s8s14s22;s9s12s14;s23;s5s10;s24;s28;s15;s16;s17;s18;s19;s19;s12;s14;s27;s27;s27;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.204195 0.000000 4.693261 3.286978 0.000000 6.463440 3.262024 3.516389 0.000000 7.458763 3.650205 4.209349 3.790389 0.000000 5.716044 5.090454 2.264943 4.081493 5.963744 0.000000 8.438041 4.947762 4.600285 2.257934 3.481643 5.013881 0.000000 5.900510 6.535220 7.955372 6.917776 9.796293 7.990443 9.084903 0.000000 7.502486 5.361025 6.643844 3.782903 7.126019 6.657712 5.365171 4.593217 0.000000 8.441428 4.243652 5.794210 3.867210 2.259728 7.281877 3.507219 9.470250 6.246804 0.000000 2.838244 2.334254 3.533422 3.836858 5.723097 4.501565 5.993887 4.705140 4.799093 6.252736 0.000000 5.297884 3.342585 4.770471 2.823655 5.879201 5.198400 5.001602 4.136649 2.281236 5.595259 2.530895 0.000000 2.778747 4.424974 5.610582 5.846567 7.980683 6.118504 8.087965 3.129700 5.449235 8.294709 2.312638 3.628484 0.000000 6.317915 5.505695 6.950941 5.086710 8.251785 6.982163 7.110294 2.269448 2.323960 7.691801 4.140022 2.423293 3.772076 0.000000 4.501739 2.419624 1.441571 2.373773 4.071786 2.701861 4.029039 6.773950 5.237661 5.130636 2.523163 3.345432 4.729852 5.594863 0.000000 5.750378 2.421104 2.411877 1.447052 2.843775 3.699658 2.738536 7.446966 4.994636 3.678066 3.501268 3.497380 5.764686 5.909050 1.542000 0.000000 3.305774 1.436320 2.374187 3.310806 4.439509 3.955802 5.181018 6.141052 5.428593 5.350307 1.474619 3.220731 3.726308 5.306194 1.554698 2.470571 0.000000 5.552418 1.454769 3.316796 2.409698 2.443921 5.033653 3.653920 7.369782 5.202267 2.954476 3.423110 3.593143 5.618708 5.946552 2.463245 1.542100 2.396385 0.000000 6.228008 2.384114 3.799605 3.672779 1.446409 5.806476 4.202316 8.776719 6.672517 2.693532 4.624657 5.120251 6.802256 7.444597 3.486598 2.567331 3.377350 1.536693 0.000000 3.980244 3.045610 4.481032 3.649866 6.228782 5.058111 5.906357 3.672380 3.524845 6.298049 1.408027 1.383353 2.311391 2.752647 3.204761 3.850130 2.596551 3.820712 5.241792 0.000000 1.809526 3.460225 4.485506 5.256554 6.976618 5.302355 7.415987 4.352186 5.741379 7.565890 1.434826 3.602132 1.321799 4.519394 3.761019 4.888412 2.610026 4.732767 5.781808 2.235467 0.000000 3.934644 4.233091 5.619792 5.023919 7.601340 5.993145 7.278154 2.427991 4.070094 7.614720 2.277212 2.460831 1.404601 2.409935 4.470826 5.257555 3.720615 5.174220 6.537648 1.421227 2.168388 0.000000 5.360581 4.622228 1.403897 4.218130 5.298636 1.201505 5.060659 8.451792 7.194483 6.893849 4.422402 5.506951 6.236060 7.497609 2.438945 3.426308 3.555199 4.596595 5.107649 5.248665 5.220150 6.261619 0.000000 7.854614 4.509992 4.501550 1.403022 4.009755 4.780830 1.203448 7.952736 4.178054 3.769824 5.234096 3.920864 7.181534 5.935755 3.605065 2.470969 4.673983 3.393001 4.349368 4.939558 6.648043 6.263676 4.999613 0.000000 5.293703 5.428854 6.864943 5.726019 8.616375 6.992613 7.908345 1.202545 3.687186 8.328486 3.665218 2.944193 2.564784 1.465289 5.632015 6.251052 5.053617 6.199658 7.631624 2.515529 3.584268 1.450157 7.419258 6.791036 0.000000 6.387221 4.714396 6.112137 3.791943 7.055350 6.232597 5.738592 3.594797 1.217432 6.438192 3.791927 1.437105 4.237982 1.404312 4.697994 4.754630 4.644536 4.872944 6.388719 2.433548 4.599538 2.853725 6.712809 4.561182 2.569613 0.000000 5.955734 5.549102 2.330815 5.502025 5.770941 2.450683 6.024105 9.756835 8.650981 7.665332 5.570610 6.908205 7.322207 8.921091 3.689586 4.524262 4.572717 5.533724 5.684558 6.559496 6.209688 7.525837 1.481348 6.181530 8.754513 8.158108 0.000000 8.464381 4.395528 5.276420 3.884504 1.393719 6.773745 3.128273 10.044695 6.864296 1.206690 6.423877 6.040381 8.613701 8.295049 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5.410063 5.520087 1.459044 3.156864 3.695600 5.198308 1.559660 2.477084 0.000000 5.556643 1.485052 3.231412 2.486496 2.468589 4.666735 3.385290 7.674770 5.550095 3.161375 3.580208 3.924249 5.779787 6.203797 2.443767 1.541071 2.414160 0.000000 5.914167 2.490237 3.396504 3.821372 1.484911 5.084185 4.111524 8.995829 7.092266 2.738229 4.616453 5.413398 6.781616 7.681361 3.276219 2.567322 3.249500 1.544502 0.000000 4.089435 3.070757 4.524637 3.659821 6.489225 5.449495 5.945007 3.681342 3.572297 7.037847 1.398325 1.376406 2.307259 2.683935 3.257207 3.940492 2.567623 4.104041 5.416450 0.000000 1.920364 3.487124 4.467946 5.255294 6.967984 5.968004 7.435345 4.369985 5.798688 7.812928 1.432029 3.592196 1.320402 4.488300 3.791649 4.925434 2.588355 4.829480 5.667985 2.238310 0.000000 4.046795 4.228265 5.640622 5.034834 7.813170 6.559992 7.320876 2.453744 4.138917 8.297165 2.251839 2.461066 1.408172 2.390096 4.516865 5.330393 3.676138 5.415675 6.656021 1.404285 2.166730 0.000000 5.762659 4.672659 1.420847 4.177781 4.601690 1.246988 5.128193 8.799377 7.294032 6.686012 4.672237 5.582420 6.599022 7.664551 2.455252 3.220017 3.718688 4.318286 4.449059 5.458855 5.562725 6.549304 0.000000 7.935143 4.255521 4.766891 1.433934 4.238988 4.515730 1.244601 8.042533 4.180284 4.554069 5.241588 3.921588 7.223218 5.923623 3.725458 2.480890 4.622676 3.305635 4.424294 4.967069 6.670085 6.301504 5.032449 0.000000 5.424277 5.392705 6.899511 5.722894 8.899553 7.533122 7.940681 1.255269 3.725053 9.176629 3.638151 2.925905 2.590048 1.449076 5.677431 6.319518 5.000198 6.466369 7.821347 2.484646 3.596050 1.457890 7.697783 6.814279 0.000000 6.487311 4.619956 6.155070 3.751171 7.450017 6.394503 5.731932 3.679331 1.264488 7.560910 3.750690 1.410278 4.258488 1.402579 4.711967 4.800429 4.557613 5.162801 6.689600 2.411364 4.596731 2.874455 6.807031 4.536198 2.582454 0.000000 6.253158 5.732386 2.411194 5.611215 5.176752 2.472438 6.309562 10.018234 8.791641 7.440346 5.793138 7.007046 7.591063 9.056931 3.778668 4.509658 4.789529 5.382875 5.127856 6.745208 6.475002 7.745454 1.507556 6.389430 8.968829 8.262789 0.000000 8.335796 4.476630 5.244429 4.494264 1.416032 6.185106 3.397859 10.657747 7.789416 1.248986 6.678338 6.735489 8.876902 8.975450 5.042147 3.740119 5.408688 3.108313 2.455852 7.158692 7.886111 8.488764 5.865282 4.283028 9.440162 7.773137 6.519340 0.000000 8.755643 5.294674 5.957415 2.420173 5.722918 5.416890 2.476302 7.788641 3.395674 5.771294 5.891713 3.995113 7.571095 5.509158 4.787562 3.793862 5.600467 4.593764 5.845088 5.269379 7.263684 6.446022 6.132859 1.503078 6.638338 4.126345 7.554111 5.643919 0.000000 9.600427 5.803153 6.015318 5.186167 2.399649 6.490832 3.487183 11.789035 8.543444 2.474138 7.863443 7.724813 10.113472 9.969308 5.936816 4.584804 6.583489 4.354591 3.769743 8.279803 9.129408 9.653301 6.321261 4.635026 10.549241 8.684230 6.870858 1.506145 5.903551 0.000000 4.873345 3.259942 2.122075 2.471466 4.926670 2.419950 4.430325 6.401457 4.835799 6.320760 2.682041 3.032756 4.631065 5.096027 1.103433 2.199953 2.256028 3.351455 4.334353 3.038660 3.862273 4.220979 2.579178 3.752745 5.240113 4.242467 4.021485 5.901969 4.536921 6.671640 0.000000 6.593845 3.349742 2.600368 2.115442 2.496523 2.974297 2.388105 8.599678 5.903597 4.070819 4.561860 4.582721 6.836268 6.929619 2.228292 1.101061 3.390451 2.212548 2.679558 4.995936 5.888624 6.378663 2.952123 2.568623 7.356619 5.737837 4.103157 3.351366 3.999783 3.901249 2.800173 0.000000 2.711625 2.132810 2.342877 4.239861 4.621039 4.477530 5.940954 6.715787 6.485413 5.914715 2.065138 4.195875 3.929471 6.088705 2.184057 3.226738 1.104480 3.026676 3.371302 3.406476 2.643056 4.276339 3.712708 5.565034 5.693481 5.577337 4.473310 5.743740 6.631788 6.936784 2.941932 3.943554 0.000000 6.363244 2.082320 4.285991 2.582725 2.792375 5.482525 3.105117 7.801886 5.265614 2.615421 4.203800 4.015865 6.260186 6.167368 3.359870 2.209616 3.281402 1.101316 2.177016 4.440354 5.464809 5.726867 5.283840 3.049219 6.600650 5.057824 6.395493 2.898483 4.213440 4.154169 4.110633 2.796070 3.995326 0.000000 5.354143 2.762013 2.750231 4.275819 2.058848 4.690819 4.797661 9.096316 7.592202 3.769787 4.488380 5.707156 6.615131 7.966911 3.064301 2.843666 3.050595 2.208857 1.101089 5.502898 5.395646 6.676114 3.838486 5.051762 7.953278 7.065869 4.305350 3.318634 6.481323 4.454803 4.155666 2.892240 2.850462 3.106072 0.000000 6.126987 2.784466 4.358095 4.613444 2.134934 6.166285 4.845484 9.267786 7.560992 2.493761 5.058929 5.913032 7.056511 8.054958 4.182572 3.512779 3.816185 2.178033 1.102643 5.851089 5.976902 6.994079 5.491522 5.165749 8.141870 7.136622 6.093687 2.638004 6.516341 4.089496 5.244185 3.728773 3.854919 2.453723 1.816146 0.000000 5.766441 2.985610 4.325760 1.783071 5.411861 4.737081 3.986004 5.211631 2.539576 5.806247 2.833385 1.037920 4.440089 3.302214 2.846807 2.711580 2.987562 3.215337 4.732416 2.134745 4.146901 3.410732 5.036983 2.903443 3.963278 2.090537 6.496449 5.848726 3.156497 6.758174 2.617227 3.666634 4.087393 3.270044 5.108712 5.321571 0.000000 7.360479 6.353509 7.936356 5.806415 9.454419 8.150150 7.739067 2.517219 2.541383 9.453124 5.091690 3.283008 4.631222 1.025266 6.557139 6.820001 6.212121 7.099413 8.600359 3.708981 5.459590 3.317085 8.574743 6.529582 2.100000 2.059069 9.985991 9.760327 5.907364 10.705769 6.008629 7.774613 7.112870 6.974586 8.934121 8.956314 4.126623 0.000000 5.753597 5.499511 2.436720 5.957817 4.999772 3.343303 6.706023 10.108001 9.167663 7.254565 5.692443 7.216636 7.453636 9.284147 3.918404 4.689098 4.614630 5.263870 4.790343 6.806730 6.248516 7.762884 2.168138 6.823898 9.079280 8.546559 1.098878 6.399747 8.078717 6.897854 4.385525 4.382699 4.076204 6.322601 3.824784 5.638061 6.754281 10.255580 0.000000 6.441065 6.496280 3.145536 6.305520 6.262539 2.816053 7.159015 10.135112 9.205649 8.504022 6.190734 7.440993 7.756665 9.323765 4.417428 5.336945 5.388475 6.290755 6.148081 7.105414 6.722292 7.975317 2.141919 7.130326 9.160748 8.634507 1.103903 7.599917 8.174132 7.935776 4.441329 5.012428 5.043487 7.312340 5.307458 7.104078 7.030366 10.228957 1.800151 0.000000 7.287184 6.346503 3.162011 5.935108 5.111747 2.807064 6.226739 10.917310 9.309303 7.417936 6.672706 7.676551 8.577646 9.801312 4.441127 4.857160 5.575334 5.759257 5.372094 7.561117 7.459611 8.643509 2.143166 6.489553 9.828419 8.903128 1.103660 6.374899 7.683615 6.491859 4.707109 4.214378 5.335552 6.694282 4.635228 6.353380 7.055151 10.705881 1.801832 1.776141 0.000000 9.067860 5.942840 6.058620 2.889421 6.289356 5.098327 3.007818 8.013664 3.726241 6.632319 6.246273 4.385152 7.865084 5.773972 4.995177 4.204775 6.002619 5.269531 6.475314 5.619128 7.584691 6.744811 5.996051 2.134409 6.897990 4.457032 7.402606 6.347849 1.106665 6.471378 4.544945 4.287285 7.000740 5.064273 6.981670 7.256778 3.615997 6.130261 8.056511 7.911921 7.497967 0.000000 8.347101 5.074877 6.138753 2.544603 6.209631 5.808390 3.316065 6.812230 2.318106 6.139369 5.418238 3.239948 6.867686 4.498487 4.810985 4.018442 5.379564 4.668981 6.077692 4.591527 6.716827 5.651686 6.470032 2.180349 5.697774 3.135037 7.946728 6.177458 1.103901 6.647114 4.494604 4.491726 6.465189 4.259281 6.708039 6.666413 2.585528 4.848576 8.412155 8.519273 8.214821 1.778352 0.000000 9.709094 6.028459 6.860230 3.327541 6.073172 6.329682 2.679988 8.615855 4.057627 5.795130 6.852001 4.924869 8.525595 6.297691 5.738619 4.587724 6.506886 5.208539 6.353151 6.221197 8.227669 7.376922 7.029517 2.137029 7.496777 4.937861 8.398773 5.742096 1.100422 5.838562 5.580205 4.679068 7.526027 4.651996 7.098050 6.934326 4.108599 6.598044 8.911135 9.069682 8.433712 1.786261 1.813908 0.000000 10.470334 6.564403 7.072663 6.007859 3.325207 7.568768 4.186113 12.494472 9.129885 2.669314 8.717489 8.468345 10.924712 10.636715 6.927592 5.529218 7.477281 5.155822 4.582159 9.074156 9.976444 10.429021 7.417280 5.334703 11.267807 9.347171 7.959547 2.146638 6.470782 1.099734 7.663535 4.925051 7.848277 4.782234 5.346071 4.694763 7.513138 11.327297 7.957642 9.027770 7.562085 7.107049 7.203059 6.239085 0.000000 9.699392 5.839229 5.889689 4.627443 2.808859 6.010327 2.642004 11.447054 7.924009 3.025677 7.717069 7.303744 9.968997 9.510643 5.686741 4.266996 6.517918 4.355782 4.118428 7.995474 9.056745 9.390798 6.048958 3.865110 10.197629 8.173797 6.744477 2.125312 5.046289 1.105845 6.269687 3.518161 7.001775 4.123389 4.802403 4.626057 6.292997 10.199548 6.941047 7.755616 6.350141 5.533970 5.888378 4.943397 1.794798 0.000000 9.727772 6.244020 5.940964 5.737356 2.532138 6.377251 4.160684 12.367073 9.291186 3.284975 8.218862 8.316405 10.498116 10.624634 6.131090 4.943262 6.858479 4.827427 4.001360 8.768837 9.433558 10.141549 6.111086 5.303936 11.124450 9.360438 6.430996 2.163913 6.634105 1.101296 6.886875 4.119682 7.072061 4.849966 4.442968 4.396913 7.357034 11.405472 6.430420 7.494154 5.930219 7.081982 7.414312 6.656216 1.809403 1.787146 0.000000 0.1559595 0.0973178 0.0752199 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 322 322 323 324 324 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 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= 22791 NPrTT= 117552 LenC2= 19068 LenP2D= 57998. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 335 RedAO= T EigKep= 1.45D-03 NBF= 335 NBsUse= 335 1.00D-06 EigRej= -1.00D+00 NBFU= 335 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 319 319 320 320 320 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1526.82207177427 -1525.57455222904 1.247519545230 -1526.71586315171 -1.141310922661 -1527.35722384263 -0.641360690920 -1527.42351619491 -0.066292352279 -1527.48672650617 -0.063210311262 -1527.49269904335 -0.005972537180 -1527.49331472327 -0.000615679922 -1527.49355991193 -0.000245188659 -1527.49360365801 -0.000043746082 -1527.49360801375 -0.000004355743 -1527.49361054257 -0.000002528817 -1527.49361068073 -0.000000138164 -1527.49361070107 -0.000000020338 -1527.49361070297 -0.000000001893 -1527.49361070314 -0.000000000173 -1527.49361070330 -0.000000000156 -1527.49361070 17 1.513602881568e+03 -9.869193593170e+03 3.678428679779e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 359339 IEndB= 359339 NGot= 939524096 MDV= 939293958 LenX= 939293958 LenY= 939181292 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. -3.63710661e+00 3.62095687e-01 5.71998210e-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 35 8 8 8 8 8 8 8 8 8 7 7 7 7 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 -0.017686884 0.046290911 -0.014508467 0.005768542 -0.000940331 -0.012840544 -0.011833565 0.008812230 -0.012437514 0.020260172 -0.000588878 -0.000810553 -0.021750700 0.008691748 0.008563414 0.036804449 -0.017179505 0.058362132 -0.065247437 -0.011040867 0.006041427 0.078395573 0.027495639 -0.007263902 -0.009196653 -0.064268435 0.022623723 0.047313375 -0.042128450 -0.029209516 0.015731248 0.002077253 0.003009925 0.011517074 0.011850099 -0.007626503 0.002951553 -0.003248671 0.000575123 -0.020095302 0.004203029 -0.002563076 0.000397312 0.002620019 -0.004598983 -0.001249387 0.000986073 0.000684687 0.013232321 0.003988496 -0.001413632 -0.005260615 -0.004565909 -0.013265893 -0.000857942 0.002235863 -0.005728518 0.009275622 0.000677199 0.002314764 0.009847129 -0.033822598 0.011762217 -0.016570415 0.002635495 -0.001781342 -0.029193886 0.013160563 -0.045196091 0.049707975 0.006556899 -0.003313243 -0.061190929 -0.032065603 0.009064169 0.001240585 0.050120403 -0.018620643 -0.017710283 0.016629697 0.004264263 -0.038222190 0.031973296 0.021726639 0.018987249 -0.020088885 0.006265550 -0.016634416 -0.014340392 0.012503085 -0.005074247 0.000099361 -0.007580647 0.008637451 0.001313539 -0.003089668 0.010021044 -0.005673904 0.011883771 -0.010105034 0.003595899 0.005127998 0.007317433 -0.000786621 -0.000984383 0.003170325 0.001455191 0.000783608 0.004302267 -0.002482886 0.007710171 -0.004965370 0.005301035 -0.001817009 0.004055678 -0.003032603 0.001198595 0.001340180 -0.000652523 0.002157088 0.001636359 -0.000437371 0.002161180 -0.003274446 0.000584926 0.001408910 -0.007732699 0.001695357 0.000983910 -0.003849916 0.000829729 0.001566398 0.001782421 -0.001440856 -0.001078041 0.001561308 0.000778255 -0.004625912 0.002447669 0.002127084 -0.002388666 0.078395573 0.019362656 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1527.53906712947 -1527.53908424118 -0.000017111712 -1527.53908392078 0.000000320397 -1527.53908431579 -0.000000395006 -1527.53908433025 -0.000000014466 -1527.53908433474 -0.000000004486 -1527.53908433508 -0.000000000337 -1527.53908433508 -0.000000000006 -1527.53908434 8 1.512191501204e+03 -9.772353524496e+03 3.630708013090e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 359339 IEndB= 359339 NGot= 939524096 MDV= 939293958 LenX= 939293958 LenY= 939181292 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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-18.819260 -18.803922 -18.802555 -18.780004 -18.764853 -18.754843 -14.112037 -14.077499 -14.061497 -14.032536 -10.072252 -10.071630 -10.064963 -10.048744 -10.047709 -10.032507 -10.030694 -10.026464 -10.021907 -10.012794 -9.999003 -9.983192 -9.961908 -9.940252 -9.925481 -9.917156 -1.054466 -1.048274 -1.026933 -1.014562 -1.000222 -0.983632 -0.974185 -0.972992 -0.965491 -0.950430 -0.909408 -0.870733 -0.854540 -0.797428 -0.780989 -0.754219 -0.724377 -0.723069 -0.709439 -0.701054 -0.668653 -0.646110 -0.630223 -0.617913 -0.602585 -0.587411 -0.567542 -0.557691 -0.547732 -0.538858 -0.528400 -0.518208 -0.490327 -0.483351 -0.471968 -0.469970 -0.466737 -0.465132 -0.461144 -0.453111 -0.449813 -0.445276 -0.442000 -0.435431 -0.430649 -0.423558 -0.417579 -0.414420 -0.413619 -0.407273 -0.398152 -0.395864 -0.393064 -0.379944 -0.377791 -0.372136 -0.369858 -0.369660 -0.365396 -0.359450 -0.355820 -0.353120 -0.345164 -0.335213 -0.332235 -0.326963 -0.311090 -0.297409 -0.296886 -0.288269 -0.286637 -0.283272 -0.271411 -0.269615 -0.259951 -0.256604 -0.254884 -0.254268 -0.246826 -0.223039 -0.214842 -0.087861 -0.085926 -0.077130 -0.073594 -0.066586 -0.063847 -0.032871 -0.031359 -0.001823 0.025012 0.027511 0.031333 0.040494 0.047718 0.050718 0.060089 0.066206 0.072436 0.076713 0.084234 0.088034 0.090661 0.093388 0.097413 0.098172 0.104246 0.108149 0.112144 0.115904 0.118958 0.122427 0.126468 0.132443 0.134272 0.142044 0.143324 0.145976 0.149041 0.152887 0.155090 0.164376 0.168851 0.174863 0.176187 0.180179 0.187392 0.188892 0.195091 0.199460 0.209039 0.217677 0.219419 0.221466 0.227105 0.231988 0.234221 0.240526 0.243991 0.248286 0.258154 0.261088 0.269410 0.271667 0.273701 0.275855 0.278617 0.287084 0.291958 0.294947 0.300892 0.303396 0.312966 0.319726 0.326754 0.330340 0.336979 0.343618 0.344435 0.351381 0.357592 0.364111 0.364700 0.371282 0.377381 0.382838 0.389756 0.397803 0.404675 0.408570 0.412531 0.430114 0.434190 0.444736 0.455472 0.457646 0.461802 0.463643 0.468309 0.471235 0.473678 0.484630 0.492579 0.500293 0.513632 0.521722 0.527851 0.532842 0.539513 0.549232 0.553182 0.567438 0.586897 0.598620 0.602146 0.605663 0.618974 0.624982 0.627342 0.641382 0.650569 0.667676 0.688582 0.694777 0.704347 0.708303 0.718654 0.732000 0.735632 0.749501 0.764829 0.772995 0.786885 0.790307 0.798381 0.799377 0.808518 0.814442 0.826680 0.838767 0.845098 0.854927 0.859117 0.878690 0.890643 0.891849 0.898484 0.906087 0.912289 0.927130 0.936813 0.944878 0.956836 0.962452 0.976604 0.996270 1.003453 1.008806 1.019381 1.037296 1.039625 1.054036 1.062018 1.071829 1.078651 1.090844 1.105126 1.110949 1.139278 1.142655 1.162546 1.171193 1.194977 1.198663 1.212059 1.220856 1.246590 1.276931 1.290401 1.316360 1.328331 1.342739 1.387863 1.415477 1.449164 1.489831 1.508109 1.609274 1.625617 1.654618 1.659164 1.696119 1.715469 1.736674 1.799969 1.826981 8.290767 22.303168 22.328906 22.346593 22.348376 22.374279 22.383612 22.433419 22.490568 22.527186 22.556142 22.573502 22.587860 22.599287 22.607292 22.616204 22.678935 31.436322 31.462116 31.482074 31.532570 41.472714 41.482793 41.487491 41.490795 41.492689 41.509993 41.525081 41.529702 41.551995 29.115771 29.115377 29.116026 29.116670 29.116480 29.116787 29.116953 29.117636 29.117136 22.044443 22.043004 22.044203 22.046006 15.958118 15.957862 15.959068 15.958118 15.958659 15.957089 15.957096 15.954000 15.957041 15.957037 15.957225 15.957608 15.951889 15.954750 15.953877 15.954575 2.419314 2.499529 2.470164 2.087691 2.296088 2.215882 2.819332 2.715826 2.558515 2.814242 2.209518 2.136438 2.158044 0.792692 1.827073 1.719435 1.597142 1.728909 1.643393 1.595051 1.646775 1.674961 1.811568 1.865592 1.705781 1.615686 1.481095 1.764765 1.722507 1.723201 1.717684 1.551161 1.586546 1.519389 1.568646 1.879098 1.615929 1.598709 1.566251 1.412152 1.538088 1.548678 1.809306 1.608037 1.768269 1.579173 1.590630 1.400544 1.389762 1.561467 1.490385 2.000216 1.389827 1.502184 1.687535 1.532576 1.342186 2.389318 1.592870 1.774301 2.147263 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 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 1.21695 0.79125 1.31714 1.04664 1.29661 0.45526 0.26299 0.47434 0.02436 0.01327 0.01223 1.13245 0.85923 0.95032 0.93200 1.13288 1.07889 1.18133 0.33404 0.25882 0.37945 1.13245 0.85921 0.95305 0.90992 1.13094 1.14956 1.12468 0.34842 0.38024 0.29594 1.13238 0.85933 0.94008 0.92434 1.16707 1.03157 1.22300 0.40698 0.23611 0.44025 1.13244 0.85926 0.95304 0.89680 1.12587 1.05751 1.22437 0.35854 0.22617 0.42875 1.13255 0.85913 0.97827 0.86078 1.12648 1.10751 1.14009 0.37821 0.32854 0.30788 1.13252 0.85915 0.97618 0.86153 1.05923 1.24539 1.07577 0.21156 0.42261 0.38185 1.13254 0.85913 0.97834 0.85957 1.05337 1.24599 1.07001 0.21641 0.41753 0.37788 1.13250 0.85921 0.97062 0.85979 1.28651 1.03029 1.06737 0.44211 0.25217 0.37063 1.13254 0.85915 0.97663 0.86015 1.11789 1.21979 1.03896 0.34792 0.39925 0.28765 1.15920 0.83096 0.82659 0.71006 0.97000 0.99576 1.12156 0.08462 0.12683 0.34880 1.15907 0.83111 0.82318 0.74157 1.02434 0.99435 1.12776 0.23463 0.11412 0.37925 1.15981 0.83022 0.89072 0.78524 1.04371 0.97121 0.89199 0.04829 0.10044 0.22257 1.15922 0.83107 0.83226 0.73343 0.97549 1.01177 1.12138 0.13897 0.19166 0.41599 1.17442 0.81392 0.74155 0.62477 0.81929 0.78917 0.94964 0.06794 0.00713 0.16653 1.17443 0.81393 0.74773 0.57119 0.89633 0.77394 0.88673 0.13524 -0.01702 0.05253 1.17444 0.81395 0.74691 0.59594 0.79314 0.90103 0.84134 0.05213 0.09517 0.08059 1.17446 0.81391 0.74997 0.56687 0.77589 0.92021 0.85552 0.02542 0.18732 0.04903 1.17441 0.81410 0.74864 0.62997 0.74650 0.90728 0.93676 0.04456 0.16986 0.18439 1.17424 0.81411 0.76644 0.20448 0.90551 0.84035 0.85398 -0.02985 -0.00267 0.14542 1.17436 0.81427 0.75760 0.51260 0.85682 0.80363 0.87620 0.18650 0.00250 0.18186 1.17417 0.81408 0.74956 0.42088 0.90219 0.85153 0.89542 -0.00228 0.08147 0.21044 1.17472 0.81398 0.81745 0.22534 0.80045 0.83461 0.78058 0.08958 0.07945 0.07434 1.17475 0.81392 0.81912 0.22969 0.87263 0.78731 0.74225 0.03138 0.07150 0.12617 1.17452 0.81400 0.79019 0.21718 0.90120 0.81968 0.77141 0.08395 0.11947 0.15257 1.17445 0.81437 0.79097 0.13708 0.84435 0.85534 0.80358 0.20259 0.07403 0.13793 1.17415 0.81435 0.72744 0.72268 0.90024 0.88974 0.96290 0.17655 0.16878 0.22107 1.17472 0.81400 0.81804 0.21905 0.82898 0.77846 0.80502 0.07799 0.06808 0.08888 1.17413 0.81428 0.72296 0.75423 0.93289 0.91059 0.91751 0.18200 0.17537 0.19584 1.17415 0.81433 0.72616 0.72716 0.89407 0.93644 0.92292 0.16678 0.20018 0.20269 0.50432 0.17675 0.50365 0.17370 0.50677 0.24850 0.51087 0.17060 0.51380 0.23510 0.50702 0.22880 0.46140 0.10271 0.48190 0.15136 0.50571 0.23717 0.50055 0.23933 0.50093 0.24134 0.49819 0.24263 0.49435 0.19647 0.50306 0.24322 0.50443 0.24887 0.49793 0.21900 0.50434 0.25134 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 Br O O O O O O O O O N N N N 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 0.088952 -0.239401 -0.284422 -0.361099 -0.262754 -0.219433 -0.225813 -0.210768 -0.271191 -0.239935 -0.174379 -0.429411 0.055802 -0.411221 -0.154369 -0.035038 -0.094642 -0.118598 -0.356475 0.327988 -0.166326 -0.097465 0.309505 0.331266 0.155823 0.165308 -0.757899 0.326776 -0.779802 -0.764892 0.318931 0.322657 0.244729 0.318537 0.251109 0.264185 0.435890 0.366739 0.257116 0.260124 0.257731 0.259186 0.309174 0.253717 0.246702 0.283075 0.244313 0.00000 -3.56443309e+00 5.54792047e-01 1.01854276e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.0599 1.4101 2.5889 9.5274 -210.4850 -178.1329 -192.8003 -23.5981 3.5044 -1.8370 -16.6790 15.6732 1.0057 -23.5981 3.5044 -1.8370 -410.5199 -93.9045 77.2473 -102.3193 -122.6491 74.6504 -13.0989 -29.8785 62.2932 21.0514 -10591.1386 -5114.3267 -2486.0805 -1283.1555 247.2959 -927.4152 319.4355 30.4328 232.6638 -2541.3353 -2041.9262 -1244.2483 265.4380 -85.8390 -355.1551 0 -1527.5390843 8.77E-9 3.852E-5 -12.400404,11.6526541,0.7477499,-17.5446429,2.6054316,-1.3657799 C01 [X(C16H17Br1N4O9)] -3.5644331 0.554792 1.0185428 @ 0.000012750 0.000025221 -0.000012028 0.000085888 0.000032936 0.000014087 -0.000047906 0.000066389 -0.000001511 -0.000015628 -0.000063645 0.000017822 -0.000024277 -0.000005612 -0.000062596 0.000015956 0.000020918 -0.000010883 -0.000009717 0.000001039 -0.000031621 0.000067791 0.000019257 -0.000000448 0.000024429 0.000017848 0.000021912 -0.000010141 -0.000000380 0.000026648 -0.000072648 -0.000182929 0.000107245 0.000004448 -0.000052264 0.000023845 -0.000012754 0.000025030 -0.000021307 0.000017289 0.000068912 -0.000018897 0.000047529 -0.000076428 0.000060947 0.000002262 0.000034597 -0.000059079 0.000011795 0.000020783 -0.000094073 -0.000011594 -0.000063284 0.000075575 -0.000094170 0.000008921 -0.000027198 0.000041128 0.000110495 -0.000019227 0.000010634 -0.000029028 -0.000032770 0.000003420 0.000010585 0.000017525 -0.000036322 -0.000028990 0.000007662 0.000015203 0.000106195 0.000047733 -0.000073336 -0.000093691 0.000013286 -0.000050628 -0.000018551 -0.000062145 0.000028210 0.000007863 -0.000002683 0.000043378 0.000024993 0.000045343 0.000016587 -0.000042902 0.000008845 -0.000023133 0.000007276 -0.000018266 0.000004036 0.000024296 -0.000030627 0.000002841 -0.000009919 -0.000012435 0.000002889 0.000003065 0.000018627 -0.000000145 0.000017214 -0.000005561 0.000014531 -0.000014322 0.000006604 0.000011641 0.000001022 0.000010382 0.000003687 0.000023812 -0.000001514 0.000002703 -0.000011431 0.000012559 0.000006488 0.000005082 -0.000010149 -0.000001763 0.000002580 -0.000004522 0.000000354 -0.000002210 -0.000008683 -0.000007112 0.000013521 -0.000005761 -0.000006924 -0.000005611 0.000002150 -0.000012185 0.000009047 0.000006955 -0.000015243 -0.000001578 -0.000000152 0.000020995 -0.000018150 -0.000010740 0.000006760 0.000012024 0.000019125 472.0965999999998 AuxInfo=1/0/N:30,29,27,19,28,24,23,18,22,16,15,20,25,17,21,26,1,13,12,14,11,10,7,6,8,9,5,4,3,2/CRV:5.3,6.3,7.3,9.3,12.3,13.3,15.3,16.3,18.2,22.1,23.1,24.1,25.1,26.1/rA:47BrOOOOO1O1O1O1O1NNN2NCCCCCC3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s3;s4s15;s2s11s15;s2s16;s5s18;s11s12;s1s11s13;s13s20;s3s6;s4s7;s8s14s22;s9s12s14;s23;s5s10;s24;s28;s15;s16;s17;s18;s19;s19;s12;s14;s27;s27;s27;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000254689 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C16H17BrN4O9)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 472.0965999999998 0 1 AuxInfo=1/0/N:30,29,27,19,28,24,23,18,22,16,15,20,25,17,21,26,1,13,12,14,11,10,7,6,8,9,5,4,3,2/CRV:5.3,6.3,7.3,9.3,12.3,13.3,15.3,16.3,18.2,22.1,23.1,24.1,25.1,26.1/rA:47BrOOOOO1O1O1O1O1NNN2NCCCCCC3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s3;s4s15;s2s11s15;s2s16;s5s18;s11s12;s1s11s13;s13s20;s3s6;s4s7;s8s14s22;s9s12s14;s23;s5s10;s24;s28;s15;s16;s17;s18;s19;s19;s12;s14;s27;s27;s27;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5116.inp" -scrdir="/scratch/" chk=000254689-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 000254689 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 79 16 16 16 16 16 16 16 16 16 14 14 14 14 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 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000229 0.000069 0.119739 0.025246 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.518469e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3101.9149326612 335 783 335 110 110 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 0 472.0965999999998 AuxInfo=1/0/N:30,29,27,19,28,24,23,18,22,16,15,20,25,17,21,26,1,13,12,14,11,10,7,6,8,9,5,4,3,2/CRV:5.3,6.3,7.3,9.3,12.3,13.3,15.3,16.3,18.2,22.1,23.1,24.1,25.1,26.1/rA:47BrOOOOO1O1O1O1O1NNN2NCCCCCC3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s3;s4s15;s2s11s15;s2s16;s5s18;s11s12;s1s11s13;s13s20;s3s6;s4s7;s8s14s22;s9s12s14;s23;s5s10;s24;s28;s15;s16;s17;s18;s19;s19;s12;s14;s27;s27;s27;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.287741 0.000000 4.651905 3.366944 0.000000 6.523920 3.104096 3.680785 0.000000 7.257879 3.780650 3.947719 4.075059 0.000000 6.491916 5.112559 2.332088 3.819340 5.090279 0.000000 8.496227 4.644587 4.934728 2.328864 3.534732 4.730639 0.000000 6.025196 6.537067 8.017721 6.973620 10.116165 8.643367 9.181619 0.000000 7.660254 5.307942 6.774652 3.796827 7.644412 6.729823 5.391440 4.693623 0.000000 8.346384 4.328180 5.875331 4.726760 2.332861 7.005996 3.860893 10.354587 7.575566 0.000000 2.938645 2.382362 3.554795 3.826712 5.812970 4.961355 6.008618 4.705573 4.827254 6.653768 0.000000 5.384305 3.315533 4.810482 2.808128 6.256229 5.330342 5.020852 4.175581 2.335878 6.609806 2.499828 0.000000 2.887921 4.434202 5.609517 5.859406 8.060114 6.834057 8.128644 3.147420 5.520812 8.716693 2.298748 3.628373 0.000000 6.402030 5.397096 6.966447 5.046522 8.587027 7.320719 7.110427 2.344736 2.351751 8.707074 4.067062 2.369357 3.763155 0.000000 4.562655 2.435380 1.482664 2.433030 3.989471 2.728746 4.184300 6.860044 5.320987 5.451380 2.561647 3.363927 4.774777 5.599004 0.000000 5.801480 2.402470 2.486012 1.487112 2.942526 3.281927 2.739604 7.562864 5.099863 4.155690 3.555361 3.575129 5.822190 5.941921 1.546394 0.000000 3.360693 1.479084 2.418474 3.253396 4.430175 4.205817 5.137464 6.121495 5.410063 5.520087 1.459045 3.156864 3.695600 5.198308 1.559660 2.477083 0.000000 5.556644 1.485051 3.231413 2.486497 2.468589 4.666735 3.385290 7.674771 5.550095 3.161375 3.580209 3.924249 5.779787 6.203797 2.443767 1.541071 2.414160 0.000000 5.914167 2.490237 3.396505 3.821372 1.484911 5.084185 4.111524 8.995829 7.092266 2.738229 4.616453 5.413397 6.781616 7.681360 3.276219 2.567321 3.249500 1.544502 0.000000 4.089435 3.070757 4.524637 3.659821 6.489225 5.449495 5.945008 3.681343 3.572298 7.037847 1.398324 1.376407 2.307258 2.683934 3.257207 3.940492 2.567624 4.104042 5.416449 0.000000 1.920364 3.487124 4.467946 5.255294 6.967984 5.968004 7.435345 4.369986 5.798688 7.812927 1.432029 3.592196 1.320402 4.488300 3.791649 4.925433 2.588355 4.829480 5.667985 2.238310 0.000000 4.046796 4.228266 5.640622 5.034834 7.813170 6.559992 7.320877 2.453745 4.138917 8.297165 2.251838 2.461066 1.408172 2.390095 4.516865 5.330393 3.676138 5.415675 6.656021 1.404285 2.166731 0.000000 5.762659 4.672659 1.420846 4.177781 4.601690 1.246988 5.128193 8.799378 7.294032 6.686012 4.672237 5.582420 6.599022 7.664550 2.455252 3.220017 3.718687 4.318287 4.449059 5.458854 5.562725 6.549304 0.000000 7.935143 4.255520 4.766891 1.433934 4.238988 4.515730 1.244601 8.042534 4.180284 4.554070 5.241588 3.921588 7.223218 5.923623 3.725458 2.480890 4.622676 3.305635 4.424294 4.967069 6.670085 6.301504 5.032449 0.000000 5.424277 5.392705 6.899511 5.722894 8.899553 7.533122 7.940681 1.255269 3.725053 9.176630 3.638151 2.925906 2.590048 1.449076 5.677431 6.319519 5.000199 6.466369 7.821347 2.484646 3.596050 1.457890 7.697783 6.814279 0.000000 6.487311 4.619956 6.155070 3.751171 7.450016 6.394502 5.731932 3.679332 1.264488 7.560910 3.750689 1.410277 4.258488 1.402579 4.711966 4.800428 4.557613 5.162801 6.689600 2.411364 4.596731 2.874455 6.807030 4.536198 2.582454 0.000000 6.253158 5.732385 2.411193 5.611214 5.176752 2.472438 6.309561 10.018234 8.791640 7.440346 5.793137 7.007045 7.591062 9.056930 3.778668 4.509657 4.789528 5.382875 5.127855 6.745207 6.475001 7.745453 1.507555 6.389429 8.968828 8.262788 0.000000 8.335797 4.476630 5.244429 4.494264 1.416032 6.185106 3.397859 10.657747 7.789416 1.248987 6.678338 6.735489 8.876902 8.975450 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2.388106 8.599679 5.903597 4.070819 4.561861 4.582721 6.836268 6.929619 2.228292 1.101061 3.390451 2.212548 2.679558 4.995936 5.888624 6.378663 2.952123 2.568623 7.356620 5.737837 4.103156 3.351365 3.999784 3.901249 2.800172 0.000000 2.711626 2.132810 2.342877 4.239861 4.621039 4.477530 5.940954 6.715787 6.485413 5.914715 2.065139 4.195876 3.929471 6.088705 2.184057 3.226738 1.104480 3.026677 3.371301 3.406476 2.643056 4.276340 3.712708 5.565035 5.693481 5.577337 4.473310 5.743739 6.631789 6.936784 2.941932 3.943554 0.000000 6.363245 2.082321 4.285992 2.582724 2.792374 5.482524 3.105116 7.801887 5.265614 2.615421 4.203800 4.015865 6.260186 6.167367 3.359869 2.209615 3.281402 1.101315 2.177016 4.440354 5.464810 5.726867 5.283839 3.049219 6.600651 5.057825 6.395493 2.898482 4.213441 4.154169 4.110632 2.796069 3.995326 0.000000 5.354144 2.762012 2.750232 4.275819 2.058848 4.690819 4.797660 9.096316 7.592202 3.769787 4.488380 5.707156 6.615130 7.966910 3.064301 2.843665 3.050595 2.208857 1.101088 5.502897 5.395646 6.676114 3.838487 5.051762 7.953278 7.065868 4.305350 3.318633 6.481323 4.454803 4.155665 2.892240 2.850462 3.106072 0.000000 6.126988 2.784465 4.358096 4.613443 2.134933 6.166285 4.845483 9.267786 7.560992 2.493761 5.058929 5.913032 7.056511 8.054957 4.182571 3.512779 3.816184 2.178033 1.102643 5.851088 5.976902 6.994079 5.491522 5.165748 8.141870 7.136621 6.093686 2.638003 6.516341 4.089496 5.244184 3.728772 3.854919 2.453722 1.816145 0.000000 5.766441 2.985609 4.325760 1.783070 5.411860 4.737081 3.986005 5.211631 2.539577 5.806247 2.833384 1.037919 4.440088 3.302215 2.846806 2.711579 2.987562 3.215337 4.732415 2.134745 4.146900 3.410731 5.036982 2.903443 3.963278 2.090537 6.496447 5.848725 3.156497 6.758174 2.617226 3.666634 4.087393 3.270044 5.108711 5.321570 0.000000 7.360479 6.353509 7.936356 5.806415 9.454418 8.150150 7.739068 2.517220 2.541383 9.453125 5.091689 3.283008 4.631222 1.025267 6.557139 6.820001 6.212122 7.099413 8.600359 3.708981 5.459590 3.317085 8.574743 6.529582 2.100001 2.059070 9.985991 9.760327 5.907364 10.705769 6.008630 7.774614 7.112871 6.974586 8.934121 8.956313 4.126623 0.000000 5.753598 5.499511 2.436720 5.957817 4.999772 3.343303 6.706023 10.108002 9.167663 7.254566 5.692444 7.216636 7.453636 9.284147 3.918404 4.689098 4.614629 5.263871 4.790343 6.806730 6.248516 7.762884 2.168138 6.823898 9.079280 8.546559 1.098878 6.399747 8.078718 6.897855 4.385525 4.382699 4.076204 6.322601 3.824785 5.638061 6.754280 10.255580 0.000000 6.441066 6.496280 3.145536 6.305519 6.262539 2.816053 7.159014 10.135112 9.205649 8.504022 6.190734 7.440993 7.756665 9.323765 4.417429 5.336944 5.388475 6.290755 6.148081 7.105414 6.722292 7.975317 2.141919 7.130326 9.160748 8.634507 1.103903 7.599916 8.174132 7.935776 4.441329 5.012427 5.043487 7.312339 5.307458 7.104078 7.030366 10.228957 1.800150 0.000000 7.287185 6.346503 3.162011 5.935108 5.111748 2.807065 6.226739 10.917311 9.309304 7.417936 6.672706 7.676552 8.577646 9.801313 4.441128 4.857160 5.575334 5.759258 5.372094 7.561118 7.459612 8.643510 2.143166 6.489553 9.828420 8.903128 1.103661 6.374899 7.683616 6.491860 4.707110 4.214378 5.335552 6.694282 4.635228 6.353380 7.055151 10.705882 1.801832 1.776141 0.000000 9.067860 5.942840 6.058620 2.889421 6.289355 5.098328 3.007819 8.013665 3.726241 6.632319 6.246273 4.385152 7.865084 5.773973 4.995178 4.204776 6.002620 5.269531 6.475314 5.619129 7.584692 6.744811 5.996051 2.134409 6.897991 4.457032 7.402606 6.347849 1.106665 6.471378 4.544945 4.287285 7.000740 5.064272 6.981670 7.256777 3.615997 6.130261 8.056511 7.911921 7.497968 0.000000 8.347100 5.074876 6.138752 2.544602 6.209630 5.808389 3.316065 6.812230 2.318106 6.139369 5.418236 3.239947 6.867685 4.498487 4.810984 4.018442 5.379563 4.668981 6.077692 4.591527 6.716826 5.651685 6.470031 2.180349 5.697774 3.135036 7.946727 6.177458 1.103902 6.647114 4.494604 4.491726 6.465189 4.259281 6.708038 6.666412 2.585528 4.848576 8.412155 8.519273 8.214821 1.778353 0.000000 9.709094 6.028459 6.860230 3.327542 6.073172 6.329682 2.679989 8.615855 4.057626 5.795131 6.852000 4.924868 8.525594 6.297691 5.738619 4.587725 6.506886 5.208539 6.353151 6.221198 8.227669 7.376922 7.029517 2.137029 7.496777 4.937861 8.398773 5.742096 1.100421 5.838562 5.580204 4.679068 7.526027 4.651995 7.098049 6.934325 4.108599 6.598044 8.911136 9.069682 8.433713 1.786261 1.813909 0.000000 10.470334 6.564402 7.072664 6.007860 3.325207 7.568768 4.186112 12.494473 9.129885 2.669314 8.717489 8.468345 10.924712 10.636715 6.927591 5.529218 7.477281 5.155822 4.582160 9.074157 9.976444 10.429021 7.417280 5.334703 11.267807 9.347171 7.959546 2.146639 6.470782 1.099734 7.663534 4.925051 7.848277 4.782234 5.346071 4.694763 7.513138 11.327297 7.957642 9.027769 7.562085 7.107049 7.203059 6.239085 0.000000 9.699392 5.839229 5.889690 4.627443 2.808859 6.010328 2.642004 11.447055 7.924009 3.025677 7.717069 7.303743 9.968997 9.510642 5.686741 4.266996 6.517918 4.355781 4.118428 7.995474 9.056745 9.390798 6.048958 3.865110 10.197629 8.173796 6.744476 2.125312 5.046289 1.105845 6.269687 3.518162 7.001776 4.123388 4.802402 4.626057 6.292997 10.199547 6.941047 7.755616 6.350141 5.533970 5.888377 4.943397 1.794798 0.000000 9.727772 6.244019 5.940964 5.737355 2.532138 6.377251 4.160683 12.367073 9.291186 3.284975 8.218862 8.316405 10.498115 10.624633 6.131089 4.943262 6.858479 4.827426 4.001360 8.768837 9.433558 10.141549 6.111086 5.303936 11.124450 9.360437 6.430996 2.163912 6.634105 1.101296 6.886874 4.119681 7.072061 4.849965 4.442968 4.396913 7.357033 11.405472 6.430421 7.494154 5.930219 7.081981 7.414311 6.656216 1.809402 1.787145 0.000000 C16H17BrN4O9 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 0 472.0965999999998 AuxInfo=1/0/N:30,29,27,19,28,24,23,18,22,16,15,20,25,17,21,26,1,13,12,14,11,10,7,6,8,9,5,4,3,2/CRV:5.3,6.3,7.3,9.3,12.3,13.3,15.3,16.3,18.2,22.1,23.1,24.1,25.1,26.1/rA:47BrOOOOO1O1O1O1O1NNN2NCCCCCC3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;s3;s4s15;s2s11s15;s2s16;s5s18;s11s12;s1s11s13;s13s20;s3s6;s4s7;s8s14s22;s9s12s14;s23;s5s10;s24;s28;s15;s16;s17;s18;s19;s19;s12;s14;s27;s27;s27;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1559595 0.0973178 0.0752199 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= 22791 NPrTT= 117552 LenC2= 19068 LenP2D= 57998. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 335 RedAO= T EigKep= 1.45D-03 NBF= 335 NBsUse= 335 1.00D-06 EigRej= -1.00D+00 NBFU= 335 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 321 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1526.84132953024 -1525.31612250837 1.525207021878 -1526.66237446723 -1.346251958859 -1527.39290497912 -0.730530511894 -1527.44134025018 -0.048435271055 -1527.53044774416 -0.089107493989 -1527.53769080715 -0.007243062983 -1527.53862495269 -0.000934145544 -1527.53902337204 -0.000398419350 -1527.53907977123 -0.000056399193 -1527.53908510081 -0.000005329577 -1527.53908819199 -0.000003091176 -1527.53908853637 -0.000000344382 -1527.53908858692 -0.000000050552 -1527.53908859257 -0.000000005652 -1527.53908859305 -0.000000000481 -1527.53908859323 -0.000000000177 -1527.53908859323 -0.000000000001 -1527.53908859 18 1.512191671245e+03 -9.772354416277e+03 3.630708723778e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 359887 IEndB= 359887 NGot= 939524096 MDV= 939293410 LenX= 939293410 LenY= 939180744 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= 939523287 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 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. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.47D-14 1.00D-09 XBig12= 4.66D+02 1.30D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.47D-14 1.00D-09 XBig12= 3.51D+02 3.47D+00. 141 vectors produced by pass 2 Test12= 2.47D-14 1.00D-09 XBig12= 1.57D+00 2.67D-01. 141 vectors produced by pass 3 Test12= 2.47D-14 1.00D-09 XBig12= 1.20D-03 2.71D-03. 123 vectors produced by pass 4 Test12= 2.47D-14 1.00D-09 XBig12= 3.53D-07 4.16D-05. 24 vectors produced by pass 5 Test12= 2.47D-14 1.00D-09 XBig12= 3.25D-11 4.63D-07. 3 vectors produced by pass 6 Test12= 2.47D-14 1.00D-09 XBig12= 8.68D-15 7.11D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 714 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.812 2.465 290.308 8.505 7.257 164.110 505.000 10.436 517.992 26.433 23.700 286.150 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11563.100S 2018-02-14T03:25:45.000+01:00 -18.85384 -18.85284 -18.82676 -18.81925 -18.80391 -18.80255 -18.78000 -18.76485 -18.75484 -14.11203 -14.07750 -14.06150 -14.03252 -10.07224 -10.07162 -10.06496 -10.04874 -10.04771 -10.03249 -10.03069 -10.02646 -10.02190 -10.01280 -9.99901 -9.98320 -9.96190 -9.94026 -9.92548 -9.91716 -1.05446 -1.04827 -1.02694 -1.01456 -1.00022 -0.98362 -0.97418 -0.97298 -0.96549 -0.95043 -0.90941 -0.87073 -0.85453 -0.79742 -0.78099 -0.75422 -0.72438 -0.72307 -0.70944 -0.70105 -0.66865 -0.64611 -0.63022 -0.61791 -0.60259 -0.58741 -0.56754 -0.55769 -0.54773 -0.53885 -0.52840 -0.51820 -0.49032 -0.48335 -0.47197 -0.46997 -0.46673 -0.46513 -0.46114 -0.45311 -0.44981 -0.44528 -0.44200 -0.43543 -0.43065 -0.42356 -0.41758 -0.41442 -0.41362 -0.40727 -0.39815 -0.39586 -0.39306 -0.37994 -0.37779 -0.37213 -0.36986 -0.36966 -0.36539 -0.35944 -0.35582 -0.35312 -0.34517 -0.33521 -0.33223 -0.32696 -0.31108 -0.29741 -0.29688 -0.28827 -0.28663 -0.28327 -0.27140 -0.26961 -0.25994 -0.25660 -0.25488 -0.25427 -0.24682 -0.22304 -0.21484 -0.08785 -0.08592 -0.07712 -0.07359 -0.06658 -0.06385 -0.03287 -0.03135 -0.00182 0.02503 0.02749 0.03136 0.04048 0.04773 0.05072 0.06009 0.06622 0.07244 0.07670 0.08425 0.08801 0.09066 0.09339 0.09742 0.09818 0.10423 0.10815 0.11214 0.11590 0.11896 0.12243 0.12646 0.13245 0.13427 0.14205 0.14333 0.14597 0.14903 0.15288 0.15508 0.16437 0.16884 0.17487 0.17619 0.18019 0.18739 0.18890 0.19510 0.19947 0.20908 0.21768 0.21942 0.22146 0.22710 0.23199 0.23422 0.24052 0.24400 0.24831 0.25811 0.26111 0.26941 0.27167 0.27372 0.27585 0.27865 0.28708 0.29195 0.29495 0.30093 0.30344 0.31298 0.31977 0.32676 0.33037 0.33698 0.34362 0.34445 0.35139 0.35762 0.36413 0.36472 0.37128 0.37739 0.38284 0.38973 0.39782 0.40468 0.40856 0.41254 0.43013 0.43420 0.44473 0.45549 0.45766 0.46178 0.46362 0.46829 0.47123 0.47369 0.48465 0.49259 0.50032 0.51363 0.52172 0.52786 0.53283 0.53952 0.54922 0.55317 0.56745 0.58690 0.59863 0.60214 0.60566 0.61899 0.62500 0.62734 0.64140 0.65057 0.66769 0.68858 0.69480 0.70437 0.70831 0.71866 0.73200 0.73566 0.74951 0.76482 0.77301 0.78689 0.79031 0.79836 0.79935 0.80852 0.81444 0.82670 0.83878 0.84511 0.85493 0.85912 0.87870 0.89064 0.89186 0.89849 0.90609 0.91233 0.92715 0.93682 0.94487 0.95685 0.96247 0.97660 0.99627 1.00345 1.00881 1.01938 1.03731 1.03962 1.05403 1.06201 1.07183 1.07864 1.09083 1.10513 1.11095 1.13927 1.14265 1.16254 1.17119 1.19498 1.19868 1.21206 1.22086 1.24661 1.27694 1.29041 1.31639 1.32832 1.34276 1.38787 1.41553 1.44919 1.48984 1.50813 1.60929 1.62561 1.65462 1.65915 1.69612 1.71547 1.73669 1.79997 1.82698 8.29081 22.30317 22.32891 22.34659 22.34838 22.37428 22.38361 22.43343 22.49056 22.52719 22.55615 22.57350 22.58786 22.59928 22.60729 22.61620 22.67894 31.43632 31.46212 31.48208 31.53259 41.47272 41.48280 41.48750 41.49080 41.49269 41.51000 41.52508 41.52971 41.55200 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 Br O O O O O O O O O N N N N 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 0.088967 -0.239370 -0.284503 -0.361042 -0.262730 -0.219421 -0.225841 -0.210773 -0.271167 -0.239955 -0.174430 -0.429491 0.055760 -0.411302 -0.154083 -0.035467 -0.094669 -0.118608 -0.356605 0.328055 -0.166287 -0.097428 0.309547 0.331333 0.155865 0.165332 -0.757944 0.326794 -0.779941 -0.764905 0.318904 0.322790 0.244750 0.318519 0.251135 0.264207 0.435924 0.366749 0.257119 0.260148 0.257745 0.259227 0.309229 0.253751 0.246728 0.283058 0.244324 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 Br O O O O O O O O O N N N N C C C C C C C C C C C C C C C C 0.088967 -0.239370 -0.284503 -0.361042 -0.262730 -0.219421 -0.225841 -0.210773 -0.271167 -0.239955 -0.174430 0.006433 0.055760 -0.044553 0.164821 0.287324 0.150081 0.199911 0.158737 0.328055 -0.166287 -0.097428 0.309547 0.331333 0.155865 0.165332 0.017068 0.326794 0.042266 0.009205 0.00000 3.06037634e+00 -1.73822551e+00 1.28988961e+00 2.86812057e+02 2.46500419e+00 2.90308102e+02 8.50545918e+00 7.25746601e+00 1.64110319e+02 -43.8971 -4.7453 -3.2750 -0.0002 0.0002 0.0004 3.0940 17.7022 24.1935 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 -43.8953 17.6723 24.1639 30.3657 37.0611 43.1114 53.2867 58.2389 61.9781 70.2970 83.5953 90.1728 95.8639 107.6332 119.0855 121.1447 137.1748 140.4331 151.8612 164.1739 176.5831 187.3030 222.4364 225.8962 228.4847 252.5800 270.7283 283.5846 296.5101 333.0198 346.3455 357.9341 370.3381 386.7137 420.1480 438.7723 466.5663 484.2021 496.6924 511.1756 526.3836 564.3805 569.5064 575.1849 587.5814 611.9621 615.6288 626.9052 647.3873 648.8697 670.3999 692.7405 713.1096 730.4940 739.4215 771.9273 779.6656 783.4070 813.0651 824.2017 840.0450 854.2476 863.7938 904.1501 946.4517 959.2880 969.9521 972.7305 986.7110 997.8973 1000.3260 1010.2587 1025.2217 1032.7824 1044.5847 1046.9364 1048.2769 1049.3799 1083.6128 1095.7986 1104.8697 1156.7349 1163.7844 1171.8873 1186.8509 1194.3333 1229.0149 1252.5493 1260.4881 1274.4488 1279.4380 1294.9314 1301.7125 1316.2032 1340.1871 1356.8727 1359.8550 1362.3203 1383.9719 1387.6095 1391.3553 1402.7172 1422.5510 1438.2011 1452.1360 1453.5467 1455.5578 1455.8074 1456.8025 1458.3768 1472.1156 1547.3854 1585.6063 1662.2830 1663.0100 1667.6326 1676.3667 1681.4388 2987.8007 3005.8387 3011.8164 3041.7540 3045.6168 3061.9961 3072.5480 3085.7857 3091.9023 3099.1895 3101.1626 3124.8705 3129.0467 3143.7373 3143.9613 3244.6795 3526.0281 1.0711 8.9847 7.6183 7.8120 7.7387 7.7985 7.1223 4.3239 7.4308 4.2262 4.3240 6.0925 5.0134 6.9352 2.0381 1.6832 7.0430 9.1696 1.3878 4.9000 4.8763 6.2185 8.7465 7.4407 7.5480 19.4690 7.4618 4.2161 3.5179 5.1857 6.5376 8.4897 7.0779 3.5140 5.0153 4.6917 4.8240 9.4683 7.8881 5.6623 4.7880 3.2355 3.3253 3.4950 6.5379 7.0413 5.8444 5.1481 5.2152 5.8288 6.0627 4.9792 5.2501 2.2060 3.8502 3.6498 4.9905 7.0310 5.1396 2.5495 2.1239 3.3088 3.9947 4.8325 5.8789 5.5101 3.9833 5.0160 3.2392 2.3165 2.2838 2.7674 4.6704 3.8050 2.1377 1.6667 1.6940 1.8985 2.2044 2.1301 7.4775 2.7732 5.3631 3.2355 2.4145 2.6882 1.2590 1.3387 3.4331 1.6153 7.1706 1.2512 1.2030 1.5317 2.4205 1.4441 1.6976 1.4771 1.2409 1.4246 1.2913 1.1929 7.0990 2.4990 1.0704 1.0695 1.0618 1.0547 1.0727 1.0558 1.0794 2.7954 9.4852 7.3035 9.3655 4.8513 8.9691 7.6996 1.0387 1.0381 1.0369 1.0816 1.0606 1.0861 1.0979 1.0877 1.0874 1.0971 1.0946 1.1085 1.0998 1.1012 1.1021 1.0863 1.0770 0.0012 0.0017 0.0026 0.0042 0.0063 0.0085 0.0119 0.0086 0.0168 0.0123 0.0178 0.0292 0.0271 0.0473 0.0170 0.0146 0.0781 0.1065 0.0189 0.0778 0.0896 0.1285 0.2550 0.2237 0.2322 0.7318 0.3222 0.1998 0.1822 0.3388 0.4620 0.6408 0.5719 0.3096 0.5216 0.5322 0.6187 1.3079 1.1466 0.8717 0.7816 0.6072 0.6355 0.6813 1.3299 1.5537 1.3051 1.1921 1.2878 1.4459 1.6054 1.4078 1.5730 0.6936 1.2403 1.2814 1.7874 2.5424 2.0018 1.0204 0.8831 1.4226 1.7561 2.3276 3.1027 2.9875 2.2080 2.7963 1.8581 1.3591 1.3464 1.6641 2.8923 2.3912 1.3743 1.0763 1.0968 1.2317 1.5251 1.5070 5.3781 2.1863 4.2797 2.6180 2.0039 2.2592 1.1205 1.2374 3.2138 1.5458 6.9158 1.2362 1.2010 1.5634 2.5614 1.5665 1.8496 1.6152 1.4004 1.6161 1.4729 1.3829 8.4641 3.0455 1.3299 1.3313 1.3254 1.3170 1.3413 1.3231 1.3782 3.9435 14.0503 11.8903 15.2605 7.9490 14.8504 12.8256 5.4631 5.5263 5.5417 5.8961 5.7964 5.9999 6.1070 6.1023 6.1248 6.2085 6.2021 6.3776 6.3443 6.4121 6.4181 6.7379 7.8895 1.6881 0.1463 0.3284 2.0080 0.6303 0.0428 1.4907 2.3551 2.3733 2.4425 3.6896 0.2698 1.4194 1.3551 0.8619 0.0876 0.8677 0.7798 0.7028 4.4682 4.0737 2.8213 5.6504 10.3537 6.0485 0.8121 6.2344 6.3867 15.5909 3.9421 1.2442 26.9814 12.9133 18.8478 1.5432 8.1414 15.2383 19.0491 5.0123 7.7131 10.3712 1.8068 6.8484 2.5933 13.5010 19.0050 2.5641 4.8831 7.1281 31.5348 16.0129 5.7047 4.4946 15.0046 49.6944 55.6102 31.8660 24.9790 43.8342 26.1373 71.4556 18.7411 108.4520 61.6108 118.6746 49.6107 26.4556 22.6474 74.4982 57.2487 109.3156 55.0453 158.2822 23.9361 2.5034 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