Gaussian 09 GINC-KIMIK2064 CBGUSER 000104287 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 460.1337999999997 0 1 AuxInfo=1/0/N:20,21,30,14,15,17,22,29,16,27,24,13,28,26,19,18,25,23,1,8,9,10,7,12,11,2,5,6,3,4/E:(1,2)(4,5)(27,28)(29,30)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,26.1,27.1,28.1,29.1,30.1/rA:49BrO1O1O1O1O1NNN2N2NNC3CCC3C3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s4;s5s6;s7;s7;s7;s13;s13;s8s16;s9s18;s14;s15;s17s19;s10;s2s8;s11s23;s1s23;s25;s12s27;s26s28;s24;s14;s14;s15;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s8;s27;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10460.inp" -scrdir="/scratch/" chk=000104287.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000104287 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 79 16 16 16 16 16 14 14 14 14 14 14 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 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 2 2 2 2 2 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 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 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 3 4 5 6 7 7 7 8 8 8 9 9 10 11 12 13 13 14 14 14 15 15 15 16 16 17 17 18 19 20 20 20 21 21 21 22 23 23 24 25 26 27 27 28 29 30 30 30 26 24 11 11 12 12 13 14 15 18 24 44 10 19 23 25 28 16 17 20 31 32 21 33 34 18 35 22 36 19 22 37 38 39 40 41 42 43 25 26 30 27 29 28 45 29 46 47 48 49 1.8981 1.2268 1.2533 1.2532 1.2547 1.2548 1.4103 1.4495 1.4494 1.3977 1.3999 1.0179 1.2526 1.4011 1.4053 1.4231 1.4201 1.3949 1.3949 1.5165 1.096 1.0968 1.5167 1.0968 1.0961 1.3949 1.0802 1.3949 1.0869 1.3948 1.3949 1.0946 1.0951 1.0951 1.0945 1.095 1.0951 1.0872 1.3944 1.3943 1.5082 1.3948 1.3949 1.3949 1.0876 1.3949 1.0879 1.0936 1.0935 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 14 18 18 24 10 9 3 3 4 5 5 6 7 7 16 7 7 7 20 20 31 7 7 7 21 21 33 13 13 18 13 13 22 8 8 16 9 9 18 14 14 14 37 37 38 15 15 15 40 40 41 17 17 19 10 10 25 2 2 8 11 11 23 1 1 23 25 25 28 12 12 27 26 26 28 24 24 24 47 47 48 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 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 30 30 30 14 15 15 24 44 44 19 23 4 25 25 6 28 28 16 17 17 20 31 32 31 32 32 21 33 34 33 34 34 18 35 35 22 36 36 16 19 19 18 22 22 37 38 39 38 39 39 40 41 42 41 42 42 19 43 43 25 26 26 8 30 30 23 27 27 23 29 29 28 45 45 27 29 29 28 46 46 47 48 49 48 49 49 120.4221 120.4227 119.1521 128.0496 115.0467 116.9037 109.8911 109.8738 122.2842 118.8538 118.862 122.0401 118.9829 118.977 120.0047 119.9903 120.005 110.1419 111.9539 110.1908 109.4426 108.995 106.0014 110.1442 110.1603 111.8286 109.0486 109.5165 106.0329 119.9966 116.4059 123.5884 119.9932 120.9455 119.0603 119.1251 120.8738 120.0011 120.9642 119.0335 120.0023 110.3056 111.333 111.2492 108.0453 108.0006 107.7724 110.2958 111.365 111.2487 108.0418 107.9993 107.7543 120.0018 117.3202 122.6654 119.5776 120.3425 120.0799 127.5162 120.7995 111.6841 121.2029 118.8318 119.9653 121.7151 118.33 119.9548 119.9941 120.2537 119.7522 119.9849 120.0104 120.0046 120.0012 119.0315 120.9673 109.8599 109.8182 109.7148 108.882 109.539 109.0071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 15 15 13 13 13 15 15 15 13 13 13 14 14 14 24 24 44 44 18 18 44 44 19 10 10 9 9 3 3 4 4 5 5 6 6 7 7 17 17 7 7 16 16 7 7 7 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 13 13 35 35 13 13 36 36 8 8 16 16 9 9 18 18 10 10 26 26 10 10 25 25 2 2 2 8 8 8 11 11 23 23 1 1 23 23 25 25 45 45 12 12 27 27 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 24 24 24 24 10 19 19 23 23 25 25 25 25 28 28 28 28 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 18 18 18 18 22 22 22 22 19 19 19 19 22 22 22 22 25 25 25 25 26 26 26 26 30 30 30 30 30 30 27 27 27 27 29 29 29 29 28 28 28 28 29 29 29 29 16 17 16 17 20 31 32 20 31 32 21 33 34 21 33 34 16 19 16 19 2 30 2 30 23 18 22 25 26 23 27 23 27 27 29 27 29 18 35 18 35 22 36 22 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 8 19 8 19 19 43 19 43 9 22 9 22 17 43 17 43 11 27 11 27 1 29 1 29 47 48 49 47 48 49 28 45 28 45 28 46 28 46 12 29 12 29 26 46 26 46 59.3579 -120.6481 -119.9983 59.9957 89.0986 -32.9142 -150.6185 -91.5371 146.4501 28.7458 89.1029 -150.5657 -32.9202 -90.2614 30.07 147.7155 0.002 -179.981 -179.9589 0.0581 0.1884 -179.9961 -179.8513 -0.0358 179.9947 -150.0576 29.9905 -89.994 89.9879 -179.9459 0.0034 0.0307 179.98 -0.0063 -179.9238 179.975 0.0574 179.9945 1.0543 0.0004 -178.9398 179.9936 0.3607 -0.0124 -179.6452 178.6493 58.7087 -61.5207 -57.8625 -177.8031 61.9675 57.6479 -62.2927 177.4779 178.7453 58.7946 -61.4331 57.7461 -62.2046 177.5677 -57.8727 -177.8234 61.9489 -179.9717 0.0115 -1.1112 178.872 0.0124 178.7557 179.6521 -1.6045 0.0199 179.9714 -179.963 -0.0115 179.952 1.2782 -0.0004 -178.6742 -0.0738 179.9775 179.9443 -0.0045 0.0019 -179.9782 179.9838 0.0036 -121.965 -2.2348 117.5593 58.2054 177.9356 -62.2703 -179.9424 0.0555 0.0075 -179.9945 -179.9866 -0.0083 -0.0058 179.9725 -179.9273 -0.0097 0.0748 179.9924 179.9264 -0.0515 0.0088 -179.9691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 294 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 49 49 49 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= 23653 NPrTT= 121458 LenC2= 18248 LenP2D= 55097. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 339 RedAO= T EigKep= 2.72D-04 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00439 0.00542 0.00548 0.00808 0.01028 0.01059 0.01162 0.01426 0.01653 0.01691 0.01714 0.01818 0.01935 0.01950 0.02004 0.02032 0.02057 0.02095 0.02109 0.02126 0.02154 0.02155 0.02156 0.02158 0.02159 0.02159 0.02167 0.02182 0.02255 0.02319 0.02514 0.03730 0.04244 0.04452 0.05501 0.05529 0.05608 0.05630 0.05724 0.05748 0.05851 0.07191 0.07388 0.08779 0.09580 0.09687 0.09947 0.12989 0.13049 0.14986 0.15846 0.15909 0.15952 0.15997 0.15999 0.16000 0.16001 0.16002 0.16009 0.16060 0.16104 0.16175 0.16220 0.16541 0.18306 0.20506 0.21285 0.21934 0.22252 0.22359 0.22555 0.23217 0.23529 0.23792 0.24398 0.24561 0.24690 0.24816 0.24981 0.24999 0.25001 0.25002 0.25018 0.25141 0.25190 0.25465 0.25971 0.26990 0.30692 0.31143 0.31674 0.32203 0.33823 0.33900 0.34037 0.34212 0.34223 0.34233 0.34245 0.34292 0.34316 0.34368 0.34392 0.34416 0.34546 0.34968 0.35059 0.35086 0.35168 0.35815 0.36748 0.36946 0.37823 0.38972 0.39945 0.41255 0.42288 0.42689 0.42950 0.43531 0.43731 0.44677 0.44943 0.45660 0.46026 0.46231 0.46342 0.46503 0.46616 0.47325 0.48127 0.49343 0.50733 0.54901 0.75774 0.80749 0.81487 0.81694 0.83030 0.91502 RFO step: Lambda=-1.96640053D-07. 1 2 3 0.00104648 0.00000127 0.00000000 0.00000120 0.00000014 0.00000014 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 A82 A83 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 3.70260 2.39475 2.44673 2.44223 2.44315 2.44670 2.61588 2.80651 2.80296 2.65828 2.64142 1.94876 2.47678 2.62357 2.61960 2.79312 2.78414 2.70887 2.73721 2.91950 2.08581 2.08919 2.92037 2.08871 2.08636 2.65034 2.05776 2.62353 2.06407 2.73845 2.69897 2.08782 2.08803 2.08412 2.08836 2.08745 2.08568 2.06793 2.72704 2.72421 2.88244 2.64909 2.64055 2.65505 2.06437 2.67645 2.06512 2.08914 2.07710 2.08970 2.12588 2.13362 2.02367 2.24593 1.95978 2.07748 2.05205 2.12321 2.16367 2.05227 2.06722 2.16878 2.05858 2.05583 2.10220 2.10816 2.07283 1.97587 1.90977 1.87145 1.92738 1.91592 1.85904 1.97553 1.87163 1.91306 1.91392 1.93156 1.85321 2.10286 2.13182 2.04834 2.10394 2.10273 2.07648 2.16223 2.01973 2.10122 2.01109 2.20064 2.07144 1.91987 1.93883 1.94066 1.88777 1.88589 1.88912 1.92358 1.93614 1.94242 1.88614 1.89072 1.88308 2.11405 2.11132 2.05779 2.06952 2.18580 2.01318 2.15249 2.14554 1.98515 2.09069 2.03978 2.15255 2.11219 2.03563 2.13486 2.06286 2.10538 2.11487 2.08513 2.07599 2.12205 2.08038 2.12588 2.07692 1.94047 1.89945 1.93812 1.90231 1.88143 1.90142 -0.07619 3.06634 3.06076 -0.07991 1.51094 -0.64691 -2.65655 -1.62628 2.49906 0.48941 1.52362 -2.64645 -0.64190 -1.62236 0.49074 2.49530 0.00103 3.14113 3.14115 -0.00194 -0.00146 3.13827 -3.14149 -0.00175 -2.96009 -3.11450 0.02229 -2.45536 0.87857 -2.78585 0.37458 0.36264 -2.76012 -0.00466 -3.13987 3.13893 0.00372 3.13764 -0.02390 -0.00486 3.11678 -3.13645 -0.00375 0.00605 3.13876 3.11672 1.02710 -1.07803 -1.01832 -3.10793 1.07012 1.02629 -1.06332 3.11473 3.10837 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0.00005 0.00009 -0.00002 -0.00006 -0.00005 -0.00010 -0.00013 -0.00013 -0.00011 -0.00014 -0.00014 0.00004 -0.00001 -0.00002 0.00008 0.00002 0.00002 0.00007 0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00005 0.00001 0.00002 -0.00003 -0.00002 -0.00009 0.00006 -0.00007 0.00008 0.00010 0.00009 -0.00007 -0.00008 -0.00007 -0.00001 -0.00024 -0.00018 0.00019 0.00002 0.00037 0.00020 0.00313 0.00294 0.00314 0.00266 0.00247 0.00268 0.00006 0.00012 0.00001 0.00006 -0.00022 -0.00017 -0.00006 -0.00002 0.00008 0.00015 0.00002 0.00009 -0.00006 -0.00010 -0.00013 -0.00017 -0.00002 0.00001 -0.00003 -0.00002 -0.00002 -0.00003 0.00001 -0.00017 -0.00006 -0.00006 -0.00006 0.00005 -0.00023 -0.00005 -0.00009 0.00013 0.00016 -0.00010 0.00002 0.00004 -0.00008 0.00001 0.00006 0.00001 -0.00010 0.00004 0.00003 0.00001 -0.00003 -0.00001 -0.00005 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00014 0.00016 -0.00003 0.00003 -0.00002 -0.00006 -0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00003 -0.00006 0.00034 -0.00028 0.00000 -0.00008 0.00008 -0.00005 0.00003 -0.00005 -0.00001 0.00007 0.00000 -0.00002 0.00002 -0.00020 0.00019 0.00001 -0.00002 0.00008 0.00009 -0.00020 0.00007 -0.00001 -0.00008 0.00004 0.00022 -0.00002 -0.00013 -0.00002 0.00004 0.00003 -0.00006 -0.00002 0.00007 -0.00004 0.00005 0.00001 -0.00006 -0.00002 -0.00001 0.00004 -0.00006 0.00012 -0.00003 -0.00007 0.00002 0.00002 0.00000 0.00007 -0.00007 -0.00002 0.00001 0.00000 0.00000 0.00006 -0.00006 0.00006 -0.00005 0.00000 -0.00004 0.00000 0.00004 0.00005 -0.00013 0.00008 0.00015 -0.00009 -0.00006 -0.00010 0.00005 0.00005 -0.00003 -0.00006 0.00009 -0.00001 0.00009 -0.00008 -0.00017 0.00001 0.00015 -0.00009 -0.00001 0.00011 0.00055 0.00035 -0.00056 -0.00076 0.00033 0.00054 0.00046 0.00137 0.00158 0.00151 0.00101 0.00095 0.00107 -0.00005 -0.00010 0.00002 -0.00013 0.00005 -0.00003 0.00015 0.00016 0.00036 0.00006 0.00026 0.00033 0.00019 0.00014 -0.00080 -0.00088 0.00075 0.00070 0.00059 0.00054 0.00009 0.00010 0.00009 0.00010 -0.00003 0.00006 0.00016 0.00026 0.00007 0.00007 -0.00013 -0.00012 -0.00001 0.00003 -0.00004 -0.00007 -0.00003 -0.00010 -0.00016 -0.00011 -0.00019 0.00012 0.00010 0.00009 0.00014 0.00012 0.00011 0.00025 0.00023 0.00022 0.00005 -0.00013 -0.00004 -0.00023 0.00006 0.00022 0.00006 0.00021 -0.00015 -0.00010 0.00002 0.00007 0.00003 -0.00012 -0.00003 -0.00018 -0.00014 -0.00009 -0.00008 -0.00003 0.00027 0.00015 0.00019 0.00008 0.00326 0.00304 0.00328 0.00306 0.00284 0.00308 -0.00001 0.00006 -0.00006 0.00000 -0.00013 -0.00014 -0.00003 -0.00003 0.00012 0.00011 0.00005 0.00004 -0.00008 -0.00007 -0.00007 -0.00006 3.70259 2.39476 2.44670 2.44221 2.44313 2.44667 2.61589 2.80634 2.80291 2.65822 2.64137 1.94881 2.47655 2.62352 2.61951 2.79325 2.78430 2.70877 2.73722 2.91954 2.08573 2.08920 2.92042 2.08872 2.08626 2.65038 2.05779 2.62354 2.06403 2.73844 2.69891 2.08783 2.08803 2.08411 2.08836 2.08744 2.08568 2.06794 2.72690 2.72437 2.88241 2.64912 2.64053 2.65498 2.06435 2.67647 2.06511 2.08915 2.07709 2.08968 2.12582 2.13396 2.02339 2.24592 1.95970 2.07756 2.05199 2.12324 2.16362 2.05226 2.06729 2.16877 2.05856 2.05585 2.10200 2.10835 2.07284 1.97585 1.90985 1.87154 1.92718 1.91599 1.85903 1.97544 1.87167 1.91328 1.91390 1.93143 1.85320 2.10290 2.13184 2.04828 2.10392 2.10280 2.07644 2.16228 2.01974 2.10117 2.01107 2.20063 2.07147 1.91981 1.93895 1.94063 1.88770 1.88591 1.88914 1.92358 1.93621 1.94235 1.88612 1.89073 1.88308 2.11405 2.11137 2.05773 2.06958 2.18575 2.01318 2.15245 2.14554 1.98519 2.09073 2.03965 2.15264 2.11235 2.03554 2.13480 2.06276 2.10542 2.11492 2.08510 2.07593 2.12214 2.08037 2.12598 2.07684 1.94031 1.89946 1.93828 1.90221 1.88142 1.90153 -0.07563 3.06669 3.06019 -0.08067 1.51127 -0.64637 -2.65609 -1.62491 2.50064 0.49092 1.52463 -2.64550 -0.64083 -1.62241 0.49065 2.49531 0.00091 3.14118 3.14112 -0.00179 -0.00130 3.13864 -3.14143 -0.00149 -2.95976 -3.11431 0.02243 -2.45616 0.87769 -2.78509 0.37528 0.36324 -2.75958 -0.00457 -3.13977 3.13902 0.00382 3.13761 -0.02384 -0.00470 3.11703 -3.13639 -0.00367 0.00593 3.13864 3.11670 1.02714 -1.07807 -1.01839 -3.10796 1.07002 1.02613 -1.06344 3.11454 3.10849 1.02020 -1.07665 1.01947 -1.06882 3.11751 -1.01918 -3.10748 1.07886 3.13838 -0.00183 0.01572 -3.12450 -0.00050 -3.13280 -3.13334 0.01754 0.00402 -3.13311 -3.13885 0.00722 3.14056 -0.01005 -0.00604 3.12654 0.22963 -2.93201 -3.08553 0.03601 -0.17321 2.93301 -3.12805 -0.02182 -2.10777 -0.01251 2.08065 1.03547 3.13072 -1.05930 3.09269 -0.03493 -0.02940 3.12617 3.10987 -0.03149 0.00218 -3.13918 -3.12779 0.00723 -0.00026 3.13476 3.14095 -0.00087 0.00590 -3.13592 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000022 0.006261 0.001046 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.275639e-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 R50 1 2 3 4 5 6 7 7 7 8 8 8 9 9 10 11 12 13 13 14 14 14 15 15 15 16 16 17 17 18 19 20 20 20 21 21 21 22 23 23 24 25 26 27 27 28 29 30 30 30 26 24 11 11 12 12 13 14 15 18 24 44 10 19 23 25 28 16 17 20 31 32 21 33 34 18 35 22 36 19 22 37 38 39 40 41 42 43 25 26 30 27 29 28 45 29 46 47 48 49 1.9593 1.2672 1.2948 1.2924 1.2929 1.2947 1.3843 1.4851 1.4833 1.4067 1.3978 1.0312 1.3107 1.3883 1.3862 1.4781 1.4733 1.4335 1.4485 1.5449 1.1038 1.1055 1.5454 1.1053 1.1041 1.4025 1.0889 1.3883 1.0923 1.4491 1.4282 1.1048 1.1049 1.1029 1.1051 1.1046 1.1037 1.0943 1.4431 1.4416 1.5253 1.4018 1.3973 1.405 1.0924 1.4163 1.0928 1.1055 1.0992 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 13 13 14 18 18 24 10 9 3 3 4 5 5 6 7 7 16 7 7 7 20 20 31 7 7 7 21 21 33 13 13 18 13 13 22 8 8 16 9 9 18 14 14 14 37 37 38 15 15 15 40 40 41 17 17 19 10 10 25 2 2 8 11 11 23 1 1 23 25 25 28 12 12 27 26 26 28 24 24 24 47 47 48 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 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 30 30 30 14 15 15 24 44 44 19 23 4 25 25 6 28 28 16 17 17 20 31 32 31 32 32 21 33 34 33 34 34 18 35 35 22 36 36 16 19 19 18 22 22 37 38 39 38 39 39 40 41 42 41 42 42 19 43 43 25 26 26 8 30 30 23 27 27 23 29 29 28 45 45 27 29 29 28 46 46 47 48 49 48 49 49 121.8042 122.2474 115.948 128.682 112.2871 119.0308 117.5737 121.6512 123.9693 117.5864 118.443 124.2617 117.9477 117.7905 120.447 120.7886 118.7644 113.2087 109.4218 107.2261 110.4307 109.774 106.5152 113.1893 107.2363 109.61 109.6597 110.6704 106.1814 120.485 122.1441 117.3615 120.5468 120.4778 118.9735 123.8865 115.7222 120.3913 115.2272 126.0876 118.6846 110.0006 111.0869 111.1918 108.1611 108.0534 108.2386 110.2131 110.9325 111.2925 108.0679 108.3303 107.8924 121.126 120.9695 117.9026 118.5747 125.2372 115.3466 123.3286 122.9304 113.741 119.7876 116.8708 123.3322 121.0197 116.633 122.3184 118.1929 120.6292 121.173 119.4692 118.9452 121.5845 119.1972 121.8042 118.9987 111.1809 108.8303 111.0463 108.9941 107.7978 108.9435 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 15 15 13 13 13 15 15 15 13 13 13 14 14 14 24 24 44 44 18 18 44 44 19 10 10 9 9 3 3 4 4 5 5 6 6 7 7 17 17 7 7 16 16 7 7 7 31 31 31 32 32 32 7 7 7 33 33 33 34 34 34 13 13 35 35 13 13 36 36 8 8 16 16 9 9 18 18 10 10 26 26 10 10 25 25 2 2 2 8 8 8 11 11 23 23 1 1 23 23 25 25 45 45 12 12 27 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 24 24 24 24 10 19 19 23 23 25 25 25 25 28 28 28 28 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 18 18 18 18 22 22 22 22 19 19 19 19 22 22 22 22 25 25 25 25 26 26 26 26 30 30 30 30 30 30 27 27 27 27 29 29 29 29 28 28 28 28 29 29 29 16 17 16 17 20 31 32 20 31 32 21 33 34 21 33 34 16 19 16 19 2 30 2 30 23 18 22 25 26 23 27 23 27 27 29 27 29 18 35 18 35 22 36 22 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 8 19 8 19 19 43 19 43 9 22 9 22 17 43 17 43 11 27 11 27 1 29 1 29 47 48 49 47 48 49 28 45 28 45 28 46 28 46 12 29 12 29 26 46 26 -4.3651 175.6882 175.3685 -4.5782 86.5705 -37.0651 -152.2092 -93.1789 143.1855 28.0413 87.2972 -151.6307 -36.7782 -92.9545 28.1175 142.97 0.0592 179.9735 179.9744 -0.1113 -0.0837 179.8099 -179.9939 -0.1003 -169.6007 -178.4478 1.2773 -140.6819 50.3382 -159.6172 21.4619 20.7778 -158.1431 -0.2672 -179.9012 179.8472 0.2132 179.7735 -1.3696 -0.2787 178.5781 -179.7056 -0.2148 0.3468 179.8376 178.5747 58.8486 -61.7666 -58.3453 -178.0714 61.3134 58.802 -60.924 178.4608 178.0965 58.4474 -61.6928 58.4035 -61.2456 178.6141 -58.4093 -178.0584 61.8014 179.813 -0.0975 0.9028 -179.0077 -0.0321 -179.5085 -179.5304 0.9932 0.2389 -179.5079 -179.8436 0.4096 179.9392 -0.5688 -0.3443 179.1477 13.165 -167.987 -176.7833 2.0647 -9.9395 168.0403 -179.2346 -1.2548 -120.953 -0.8913 119.0247 59.1529 179.2146 -60.8694 177.1983 -2.0045 -1.6808 179.1164 178.1901 -1.7964 0.1268 -179.8597 -179.216 0.4081 -0.0177 179.6064 179.9678 -0.0453 0.3418 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 460.1337999999997 AuxInfo=1/0/N:20,21,30,14,15,17,22,29,16,27,24,13,28,26,19,18,25,23,1,8,9,10,7,12,11,2,5,6,3,4/E:(1,2)(4,5)(27,28)(29,30)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,26.1,27.1,28.1,29.1,30.1/rA:49BrO1O1O1O1O1NNN2N2NNC3CCC3C3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s4;s5s6;s7;s7;s7;s13;s13;s8s16;s9s18;s14;s15;s17s19;s10;s2s8;s11s23;s1s23;s25;s12s27;s26s28;s24;s14;s14;s15;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s8;s27;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.304652 0.000000 6.453559 7.513447 0.000000 5.434304 6.012827 2.195236 0.000000 6.404952 10.927468 4.790298 6.209763 0.000000 5.327892 11.328072 6.194862 7.024551 2.195248 0.000000 7.864303 4.718358 8.905961 6.747050 12.346613 12.349275 0.000000 6.095624 2.357166 5.628080 4.053664 8.737096 9.042534 4.837026 0.000000 3.520101 5.132356 4.467604 2.776088 6.837118 6.841484 5.600904 2.832844 0.000000 3.127951 6.230667 4.077928 2.451232 6.316243 6.319783 6.129534 3.974169 1.252619 0.000000 5.337798 6.871162 1.253258 1.253235 4.994184 5.976737 7.912010 4.806701 3.278118 2.825339 0.000000 5.269223 10.538879 4.979678 5.979128 1.254672 1.254787 11.693881 8.269112 6.153107 5.614019 4.863395 0.000000 6.596603 4.163050 7.645273 5.485181 10.950868 10.954444 1.410307 3.686015 4.190615 4.754800 6.605291 10.293220 0.000000 9.045816 4.779192 9.200029 7.117274 13.034186 13.245243 1.449451 5.342806 6.459492 6.969282 8.341534 12.491701 2.481949 0.000000 8.200857 5.743854 10.100279 7.922174 13.234050 13.027358 1.449350 5.888219 6.454453 6.960659 9.037089 12.482476 2.481869 2.499642 0.000000 6.590964 2.843349 7.031480 4.998035 10.401203 10.531892 2.429433 2.407671 3.703887 4.547201 6.067461 9.816993 1.394879 3.091629 3.550539 0.000000 5.596104 5.249728 7.258244 5.078166 10.264373 10.138533 2.429261 4.187336 3.688542 3.949572 6.127292 9.535629 1.394885 3.554632 3.096021 2.416067 0.000000 5.582672 3.011087 5.887577 3.946244 9.048865 9.199417 3.705092 1.397653 2.432971 3.425751 4.889854 8.471830 2.415957 4.408150 4.741185 1.394876 2.789791 0.000000 4.355302 4.392480 5.375229 3.357320 8.204680 8.210938 4.199961 2.428889 1.401094 2.174019 4.221696 7.533216 2.789654 5.089797 5.089679 2.415922 2.416021 1.394774 0.000000 9.407016 5.986947 9.251454 7.193477 13.230165 13.515883 2.432001 6.262425 6.945428 7.206337 8.440472 12.726333 3.265758 1.516534 3.300909 4.098272 3.884797 5.230022 5.637216 0.000000 8.682673 5.470084 10.795572 8.677150 13.769517 13.495991 2.432084 5.972286 6.947515 7.656800 9.739637 12.997634 3.265869 3.288869 1.516692 3.877315 4.105464 5.058701 5.637377 4.452406 0.000000 4.363853 5.342324 6.156441 4.047055 8.891201 8.746358 3.704955 3.699936 2.409508 2.580240 4.963739 8.144112 2.415922 4.744274 4.411165 2.789724 1.394876 2.415938 1.394879 5.064360 5.235699 0.000000 2.886030 7.143336 3.579080 2.752103 4.939993 4.940210 7.515600 4.802580 2.177365 1.405344 2.454727 4.208699 6.128441 8.341375 8.330364 5.807145 5.341612 4.567455 3.440387 8.578095 8.961290 3.958701 0.000000 7.425516 1.226783 6.514133 5.137910 9.737541 10.152596 5.204037 1.399855 4.225278 5.358959 5.871351 9.359227 4.336250 5.458130 6.258658 2.941650 5.159927 2.514914 3.761015 6.538527 6.108525 4.929015 6.129857 0.000000 4.184889 7.421620 2.305947 2.306025 4.121492 4.721446 8.291467 5.157110 3.034061 2.419450 1.423141 3.714127 6.917397 8.936071 9.257473 6.450161 6.267929 5.176267 4.269568 9.111511 9.904379 4.947242 1.394366 6.350792 0.000000 1.898052 8.054454 4.721950 4.145053 4.721604 4.122052 8.295009 5.706048 3.043685 2.428748 3.726456 3.714486 6.922758 9.270555 8.928183 6.678467 6.037575 5.459432 4.281752 9.561299 9.480030 4.653628 1.394307 7.028637 2.416034 0.000000 4.687445 8.544067 2.703420 3.560025 2.727439 3.569797 9.662677 6.295578 4.266247 3.696259 2.425966 2.437706 8.278614 10.321222 10.599967 7.770951 7.614687 6.456474 5.579692 10.503628 11.202279 6.267450 2.415072 7.411610 1.394807 2.789875 0.000000 4.152764 9.319831 4.097979 4.720527 2.306018 2.306046 10.281357 7.009682 4.767348 4.193889 3.707496 1.420134 8.883420 11.086476 11.076752 8.442643 8.118753 7.116057 6.134888 11.321613 11.622208 6.728594 2.788566 8.171113 2.415854 2.416029 1.394863 0.000000 2.839225 9.099217 4.928233 4.953529 3.569949 2.727906 9.665780 6.752628 4.273111 3.702351 4.212621 2.438025 8.283151 10.612201 10.313695 7.961525 7.426277 6.685677 5.589057 10.896163 10.828978 6.038416 2.414979 8.000112 2.789675 1.394905 2.416035 1.394868 0.000000 7.931706 2.382063 6.446572 5.543234 9.365429 9.914371 6.711969 2.407123 4.880875 5.998408 6.011704 9.107322 5.808403 6.927686 7.748441 4.419651 6.527906 3.768870 4.804038 7.973356 7.522597 6.105997 6.470248 1.508152 6.470101 7.313871 7.314333 8.070586 8.070343 0.000000 9.083082 3.947570 8.627203 6.640040 12.615413 12.966129 2.118918 4.718270 6.183699 6.781372 7.855933 12.150960 2.656818 1.095958 3.370496 2.757627 3.861710 4.000572 4.884382 2.146502 3.912740 4.828204 8.096390 4.671442 8.556821 9.114728 9.921989 10.769828 10.407028 6.085776 0.000000 9.924033 5.186204 10.235149 8.169920 14.049393 14.224529 2.097932 6.093134 7.406371 7.980057 9.386599 13.492963 3.344087 1.096813 2.607363 3.877510 4.460570 5.253704 6.026124 2.141418 3.055515 5.697561 9.349758 6.030775 9.968674 10.237558 11.347222 12.090035 11.584220 7.474424 1.751241 0.000000 9.108459 6.560771 10.853703 8.667851 14.123288 13.949670 2.097472 6.845323 7.399145 7.818612 9.820454 13.388460 3.343562 2.612457 1.096820 4.458223 3.878961 5.695558 6.025491 3.072805 2.142248 5.254560 9.207014 7.160778 10.104655 9.834912 11.464499 11.975426 11.227542 8.660887 3.650282 2.461033 0.000000 7.489369 6.307820 9.994958 7.814292 12.836900 12.486839 2.117383 6.070242 6.169430 6.565266 8.866724 12.016427 2.654638 3.374036 1.096056 3.854610 2.762116 4.821947 4.882019 3.933454 2.147656 4.002922 7.906677 6.646044 8.942063 8.378033 10.252530 10.621047 9.764555 8.107881 4.216413 3.647645 1.751688 0.000000 7.571014 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9.602551 4.148091 4.760230 2.372237 2.371858 10.594893 7.316411 5.141242 4.229773 3.742473 1.473303 9.230233 11.589810 11.294330 8.811138 8.380479 7.494571 6.430232 12.160560 11.542334 6.999961 2.858989 8.422717 2.408352 2.426784 1.404990 0.000000 2.871597 8.604355 5.007348 5.041716 3.648957 2.764024 9.864994 6.385108 4.439171 3.771354 4.285979 2.489249 8.505223 10.762365 10.668831 7.979643 7.790680 6.655849 5.725798 11.403857 10.864648 6.443809 2.486872 7.429650 2.809244 1.397319 2.462602 1.416318 0.000000 5.199534 2.456443 9.299886 7.371821 10.445480 9.613625 6.909754 2.448908 4.669536 5.880594 8.023893 9.464593 5.979145 6.773312 8.352188 4.559940 6.652396 3.818379 4.819159 6.798693 9.107477 6.169507 6.322172 1.525322 7.491737 6.222817 8.400917 8.280568 7.263501 0.000000 7.931710 3.704336 10.860204 8.778644 13.576061 13.078242 2.124645 4.654094 6.228112 7.279005 9.724245 12.691117 2.679250 1.103765 3.367689 2.607081 4.074919 3.928535 4.987868 2.189894 3.981684 5.013755 8.520120 4.580897 9.693803 8.954447 10.991943 11.261634 10.331953 6.033437 0.000000 9.345860 5.406643 11.643003 9.627963 14.721993 14.367729 2.097704 6.231307 7.453234 8.351011 10.609662 13.906035 3.340524 1.105549 2.543043 3.908435 4.518004 5.297597 6.108033 2.182826 3.081513 5.750232 9.670039 6.280456 10.740878 10.234015 12.076606 12.459908 11.618119 7.756796 1.770397 0.000000 9.831276 6.748696 10.781485 8.910631 14.412014 14.395404 2.096029 6.961725 7.488061 8.111764 9.923862 13.759722 3.340569 2.542759 1.105297 4.496889 3.929096 5.747423 6.107366 3.084814 2.181571 5.304294 9.493537 7.375185 10.328357 10.319132 11.696884 12.303806 11.684593 8.896545 3.571367 2.308782 0.000000 8.818523 6.762863 9.133604 7.377851 12.897911 13.032355 2.125610 6.373197 6.316835 6.739207 8.345923 12.320739 2.687451 3.369082 1.104054 4.066318 2.631893 5.023360 4.994256 3.983976 2.193563 3.945202 8.113914 7.095280 8.828729 9.051812 10.186330 10.878348 10.378669 8.583050 4.213882 3.571734 1.766569 0.000000 6.455966 2.154596 9.312866 7.153934 11.911117 11.462272 2.727942 2.694810 4.530721 5.705434 8.113898 11.042943 2.213952 2.574485 4.206259 1.088919 3.485150 2.134612 3.444432 2.935834 5.072522 3.932754 6.881644 2.738778 8.046954 7.343456 9.334306 9.613230 8.719107 4.256578 2.057799 3.613873 4.670971 4.631945 0.000000 7.018801 6.375014 7.461794 5.820461 10.959451 11.052289 2.722338 5.337990 4.646923 4.891655 6.634568 10.357810 2.212687 4.202939 2.576466 3.475510 1.092258 3.934882 3.434681 5.060033 2.960551 2.142321 6.232908 6.361654 6.974186 7.143926 8.294052 8.932555 8.435652 7.743451 4.627349 4.674043 3.611827 2.056826 4.404498 0.000000 9.942536 4.613066 12.110710 9.905023 15.232627 14.919763 3.473434 6.059622 7.849308 8.921727 11.022216 14.437152 4.302873 2.185193 4.306556 4.235215 5.671182 5.515961 6.641746 1.104824 5.363395 6.671215 10.186622 5.701967 11.220439 10.783946 12.569943 12.987141 12.169338 7.021701 2.519520 2.513300 3.875808 4.997084 3.494642 6.102088 0.000000 10.028229 5.453732 11.244623 9.105949 14.796043 14.729478 2.803490 6.296318 7.555925 8.451994 10.267308 14.114377 3.759750 2.199104 3.207815 4.172118 4.870464 5.452522 6.273193 1.104940 4.544342 5.993207 9.788998 6.303046 10.667179 10.588386 12.057687 12.643163 11.979704 7.719101 3.111702 2.543400 2.632045 3.646510 3.845851 5.080498 1.789561 0.000000 8.715512 3.749110 10.423685 8.192280 13.646601 13.464737 2.826264 4.722137 6.338902 7.385277 9.340066 12.909193 3.182760 2.198864 3.903198 2.974340 4.461297 4.120440 5.178570 1.102869 5.208905 5.285885 8.644865 4.589812 9.602295 9.347283 10.961413 11.454139 10.726900 5.962824 2.555376 3.106436 3.799106 4.284808 2.422923 5.040688 1.786667 1.788854 0.000000 9.885036 8.234333 10.834769 9.318877 14.253415 14.206481 3.473806 8.018900 7.954647 8.304393 10.100638 13.610592 4.316608 4.303611 2.188530 5.666298 4.273257 6.685943 6.653698 5.364088 1.105113 5.545968 9.611585 8.671165 10.410286 10.352285 11.678694 12.225505 11.626023 10.170596 4.994058 3.869501 2.512678 2.527529 6.114219 3.526312 6.104160 5.111461 6.021552 0.000000 9.243852 7.078530 11.254336 9.567995 14.289873 13.980982 2.796844 7.188490 7.597056 8.175662 10.359232 13.512821 3.763111 3.198950 2.197321 4.855019 4.200060 5.993775 6.273081 4.538089 1.104630 5.466373 9.468356 7.641052 10.466975 10.024847 11.734426 12.116793 11.336128 9.123442 3.638511 2.623429 2.541563 3.112811 5.087287 3.866986 5.104258 4.615180 5.271488 1.788488 0.000000 8.144909 7.100892 9.675779 8.152522 12.745908 12.556873 2.826455 6.621658 6.437835 6.804282 8.848727 12.028770 3.198396 3.901706 2.201164 4.462866 3.011594 5.303124 5.188908 5.209892 1.103697 4.149028 8.071846 7.376734 8.977991 8.700930 10.215669 10.651500 9.969805 8.823036 4.281423 3.796089 3.107145 2.564582 5.059688 2.461038 6.019936 5.280033 5.649210 1.790699 1.785355 0.000000 5.153369 6.418646 5.215845 3.682473 8.483215 8.647848 4.624166 4.584407 2.762451 2.550662 4.301828 7.899934 3.464176 5.954037 4.960296 3.938462 2.165281 3.458025 2.167979 6.676201 5.302122 1.094301 3.825850 5.916146 4.509449 4.850150 5.815379 6.475997 6.081643 6.981606 6.051799 6.666786 5.979665 4.440096 5.026298 2.480629 7.691642 6.892436 6.296319 5.908215 6.077729 4.555403 0.000000 3.529521 3.251920 6.989706 5.060816 8.636311 8.077991 5.744301 1.031240 2.110072 3.349894 5.695553 7.716865 4.496731 6.162452 7.006862 3.338130 4.687501 2.035331 2.452029 6.472155 7.683311 3.876416 3.986414 2.101490 5.212204 4.185698 6.289565 6.366387 5.444614 2.560537 5.635568 7.178140 7.768683 7.010250 3.697494 5.753352 7.068604 7.218870 5.669808 8.675886 7.945348 7.204552 4.541274 0.000000 5.883476 10.441108 2.425363 3.898630 2.462153 4.001461 10.875805 8.116498 5.719471 4.597480 2.653867 2.717625 9.549817 12.002273 11.398726 9.322709 8.538224 8.089152 6.877185 12.436260 11.771450 7.188562 3.489096 9.317915 2.172314 3.926338 1.092416 2.180895 3.455575 9.333287 11.864478 12.883027 12.361030 10.791834 10.207793 8.940332 13.354555 12.746783 11.706868 12.327229 12.503456 10.941168 6.486904 7.233521 0.000000 2.968147 8.965326 6.067291 6.117485 3.964020 2.409094 10.500188 6.864600 5.192561 4.680035 5.377649 2.679969 9.160434 11.319852 11.354900 8.562986 8.530015 7.249989 6.444916 12.010922 11.478267 7.225507 3.484098 7.789211 3.901556 2.180886 3.439035 2.168153 1.092814 7.490870 10.803607 12.152612 12.375178 11.143164 9.233417 9.201992 12.719589 12.652168 11.352628 12.271471 11.871501 10.565537 6.931501 5.932756 4.341192 0.000000 5.343046 3.186389 8.765441 6.864500 9.958334 9.285721 7.364495 2.744972 4.582601 5.701049 7.523397 9.058810 6.358559 7.342217 8.761398 4.986458 6.900812 4.102021 4.917272 7.235173 9.619259 6.294986 6.040484 2.183424 7.064967 6.042177 7.939984 7.899729 7.017773 1.105524 6.719966 8.380268 9.307461 8.866441 4.803409 7.984689 7.530168 8.064355 6.298205 10.647014 9.741776 9.326834 7.020820 2.593233 8.804803 7.320044 0.000000 6.181561 2.569152 10.365638 8.410087 11.459985 10.567127 7.374916 3.368799 5.738501 6.966992 9.094693 10.470200 6.599474 7.022368 8.847528 5.166430 7.430113 4.653031 5.783502 6.930770 9.625248 7.082722 7.420131 2.148728 8.581729 7.287273 9.473666 9.324227 8.290666 1.099156 6.234798 7.957672 9.290844 9.166120 4.651110 8.510030 6.982632 7.892817 6.128919 10.698461 9.545210 9.431179 7.951173 3.629540 10.398457 8.458147 1.794802 0.000000 4.455421 3.175030 9.242373 7.475457 9.930084 8.901683 7.359795 2.755503 4.602617 5.733277 7.968817 8.872857 6.359472 7.306693 8.778980 4.985739 6.909546 4.109034 4.931163 7.528339 9.378788 6.309219 6.013058 2.181957 7.246863 5.676482 8.043557 7.753903 6.631890 1.105822 6.495690 8.244326 9.412305 9.023448 4.802833 7.992697 7.777300 8.473299 6.764689 10.452751 9.373357 8.984532 7.041481 2.614242 9.026606 6.730847 1.786720 1.794479 0.000000 0.2176274 0.0604351 0.0534407 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= 315 315 315 315 315 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 23653 NPrTT= 121458 LenC2= 17767 LenP2D= 53426. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 339 RedAO= T EigKep= 2.84D-04 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 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= 313 313 313 313 314 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1412.51526840059 -1412.50729717666 0.007971223929 -1407.01511611278 5.492181063888 -1412.70964460227 -5.694528489496 -1409.28484053632 3.424804065952 -1413.20564319581 -3.920802659490 -1413.01979743213 0.185845763679 -1413.21884604767 -0.199048615536 -1413.30041089529 -0.081564847622 -1413.30137805031 -0.000967155026 -1413.31011505691 -0.008737006595 -1413.31165703025 -0.001541973337 -1413.31162388252 0.000033147722 -1413.31171635309 -0.000092470564 -1413.31172538613 -0.000009033043 -1413.31174961625 -0.000024230119 -1413.31175680984 -0.000007193588 -1413.31175905825 -0.000002248415 -1413.31175920722 -0.000000148968 -1413.31175923357 -0.000000026344 -1413.31175923493 -0.000000001364 -1413.31175923509 -0.000000000162 -1413.31175923504 0.000000000049 -1413.31175923504 0.000000000005 -1413.31175924 24 1.400479765562e+03 -8.891162216629e+03 3.279315575381e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 367479 IEndB= 367479 NGot= 402653184 MDV= 402417606 LenX= 402417606 LenY= 402302244 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. 2.03135821e+00 -1.17136872e+00 -6.87460264e-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 49 35 8 8 8 8 8 7 7 7 7 7 7 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 1 0.010024630 -0.011443241 -0.008007391 0.052410658 -0.004257019 0.006447106 -0.033167821 0.033626300 0.022572131 0.049861505 -0.006393562 0.009712912 -0.016114113 0.037796057 0.029904662 -0.016723455 -0.033941240 -0.034725747 -0.012862649 0.001942217 -0.000975723 -0.004630339 0.000324312 -0.001008376 0.052757889 0.044806327 -0.029202395 -0.051945001 -0.036506329 0.021811211 -0.000802748 0.001641452 -0.000422310 -0.006043196 0.001771900 -0.000186312 0.019750979 -0.001385192 0.002931330 0.006571364 0.005997620 -0.000886719 0.003897178 -0.006155719 0.002722099 0.011243017 -0.000103683 0.006238359 -0.016686138 -0.020265087 -0.001621157 0.017793385 0.024767013 -0.010118634 -0.008551236 -0.010851238 -0.006394194 0.001334002 -0.000815295 0.012774742 0.004910853 -0.000487435 -0.012022411 0.022656592 -0.020075984 0.007464338 0.012806441 -0.011914034 0.006102628 -0.044713654 0.004825742 -0.005773735 -0.029613168 -0.010081391 -0.014965183 -0.019559497 0.000973161 0.000381091 -0.010836101 0.010976836 0.008987936 0.031909064 -0.000960876 0.007391735 0.000504069 -0.014709520 -0.012016549 -0.003188422 0.004446285 -0.001219453 -0.004368981 0.004970879 -0.002166631 0.006407401 0.001003549 -0.004453873 0.004606557 -0.002495642 0.005964519 -0.006273140 -0.003781322 0.000277363 -0.001810464 0.009603604 -0.003659492 0.003906865 -0.004135819 0.001487871 0.004197919 0.003564497 0.006548504 0.002882505 -0.006018703 -0.000200980 -0.005819588 -0.000031897 0.001554258 0.004870552 -0.004877939 -0.005462395 0.003922799 0.004872654 0.001295693 -0.004799805 0.001879573 -0.002958004 -0.007850516 0.001954181 0.000253346 -0.005418930 0.000686343 -0.001153744 -0.001269146 0.003077895 0.002414153 -0.005133878 0.000059679 -0.002017940 -0.007364295 0.003376895 0.002998420 0.002444794 0.002069660 -0.000547026 -0.006124736 0.000673537 -0.006070032 0.052757889 0.015384337 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1413.38805371100 -1413.38809037587 -0.000036664878 -1413.38807644523 0.000013930645 -1413.38809041118 -0.000013965949 -1413.38809113815 -0.000000726971 -1413.38809118590 -0.000000047749 -1413.38809120182 -0.000000015923 -1413.38809120469 -0.000000002869 -1413.38809120489 -0.000000000196 -1413.38809120489 -0.000000000004 -1413.38809120489 0.000000000000 -1413.38809120 11 1.398193282238e+03 -8.729855049184e+03 3.200220353481e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 367479 IEndB= 367479 NGot= 402653184 MDV= 402417606 LenX= 402417606 LenY= 402302244 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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0.451384 0.458143 0.466343 0.469924 0.479095 0.484022 0.489828 0.496214 0.502279 0.516795 0.524505 0.525307 0.533590 0.537431 0.544957 0.554846 0.558254 0.562221 0.575011 0.575871 0.584436 0.603683 0.604990 0.620341 0.625145 0.635243 0.643917 0.650886 0.663487 0.673840 0.681571 0.690231 0.695973 0.696768 0.705047 0.707702 0.727047 0.733775 0.743943 0.757098 0.761407 0.774528 0.791791 0.800542 0.814887 0.817194 0.826782 0.851310 0.861539 0.871220 0.882136 0.889937 0.907462 0.919032 0.927091 0.929384 0.931207 0.957728 0.964177 0.967307 0.991525 0.998470 1.018156 1.024375 1.034065 1.040799 1.048698 1.056131 1.063404 1.065946 1.079134 1.082027 1.087507 1.096439 1.105292 1.114452 1.120536 1.131110 1.156013 1.166149 1.180230 1.219359 1.233313 1.238310 1.258203 1.276002 1.328955 1.354591 1.364002 1.386648 1.418805 1.443007 1.445943 1.489142 1.527098 1.558283 1.566708 1.585072 1.670347 1.722596 1.758928 7.966892 22.224310 22.272697 22.395533 22.486835 22.504282 22.526173 22.543330 22.558545 22.578140 22.594640 22.606524 22.617409 22.622363 22.654509 22.664862 22.725396 22.738716 22.768151 31.323844 31.354510 31.447740 31.493827 31.529096 31.572833 41.446397 41.451244 41.525718 41.539444 41.561548 29.116700 29.116759 29.116944 29.116915 29.117499 22.046951 22.046828 22.045472 22.046343 22.044987 22.043754 15.958794 15.954455 15.956522 15.953446 15.953907 15.956463 15.954849 15.958735 15.958707 15.953242 15.952645 15.952683 15.953804 15.954051 15.952230 15.957032 15.954752 15.956997 2.488693 2.489343 2.164529 2.395487 2.801693 2.813080 1.823430 2.076411 1.616044 1.759169 1.072442 1.754769 1.776126 1.420230 1.524415 1.601246 1.654195 1.577201 1.916482 1.854807 1.743053 1.443533 1.659630 1.669181 1.645997 1.597945 1.645255 2.112156 1.437236 1.618173 2.031988 1.750920 1.960146 1.600616 1.350776 1.550161 1.781507 1.505638 2.396440 2.130038 1.340262 1.287199 1.289413 1.435845 1.243754 1.284892 1.383981 1.381556 1.220020 1.476847 1.212834 1.328212 1.325184 1.362386 1.829688 1.223155 1.296627 1.346085 1.485799 1.239712 1.227195 1.267506 1.322179 1.008662 1.610746 1.499994 1.023933 1.904861 2.276703 2.134074 2.174095 2.202665 1.420872 2.577380 2.429257 1.731487 2.277831 2.005753 1.745350 2.182894 2.522508 2.174720 1.567254 1.741805 1.743692 2.023496 1.878094 1.927574 0.638053 0.780703 0.459533 1.329910 2.505957 1.321815 1.519810 1.953535 2.519909 1.550572 1.514601 1.304460 1.414026 1.673155 1.627689 1.349071 1.443904 1.896262 1.163949 1.056448 1.757669 1.133982 1.386443 1.266306 2.127519 1.764602 1.888419 2.188795 1.371288 1.378009 1.491997 1.298826 1.295685 1.625406 1.818230 1.746750 2.331093 1.944749 2.487015 1.759302 1.884339 1.511719 1.623907 1.963805 1.652623 1.355367 1.670431 1.325371 1.649573 1.772340 1.377186 1.626694 1.388001 1.450469 1.509197 1.702893 1.558919 1.646033 1.437378 1.728191 1.633665 1.991302 1.817636 1.684836 1.687881 1.599616 1.849283 1.631771 1.949375 1.983557 1.829539 1.961758 1.897425 1.922448 2.253359 1.513591 2.964640 1.947938 2.118490 2.366923 1.676716 2.358905 1.944319 2.150901 2.154875 2.020786 1.799706 1.814149 1.892425 2.259754 2.083038 2.237325 1.755896 1.826534 1.933044 1.980744 2.006121 3.206635 2.227107 1.932524 2.441076 2.338944 1.946757 2.328676 2.188013 2.085029 2.428275 2.353875 2.920775 2.395890 2.379939 2.666154 2.762576 2.384164 2.522184 2.181400 2.430133 2.230097 2.378845 2.548328 2.469663 2.288041 2.285080 2.363042 2.217346 2.345664 2.270537 2.315781 2.314257 2.297746 2.465921 2.507553 2.350573 2.427676 2.395083 2.345588 2.270036 2.424372 2.894060 2.951269 2.916937 2.309833 2.709620 2.830181 2.654090 2.812148 2.640511 2.846292 2.788515 2.897970 2.890914 2.845632 2.708256 2.736429 2.840518 2.852597 2.770376 2.638227 2.672067 2.855964 2.628474 2.721255 2.885161 2.619227 2.756235 2.847925 2.656543 2.797743 2.826366 2.840509 2.991069 2.905521 2.862100 2.892912 2.664049 2.683146 2.900229 3.718297 3.156387 3.125993 3.720010 3.490258 3.104662 3.381060 4.039394 4.286161 4.485830 4.696718 4.438579 4.942260 5.334138 5.368500 3.521202 57.406600 57.413613 57.404997 57.406585 57.409123 57.407933 57.404653 57.403173 57.400727 57.386561 57.392132 57.383173 57.395078 57.398383 57.399232 57.400890 57.384573 57.384256 80.066751 80.066964 80.090613 80.073845 80.069954 80.041813 105.851476 105.851062 105.846259 105.839238 105.837680 1.398193282238D+03 PT21445S 2017-07-28T21:45:37.000+02:00 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 49 Br O O O O O N N N N N N 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 H 0.086478 -0.224015 -0.184328 -0.169953 -0.184598 -0.187736 -0.223570 -0.440532 -0.088168 -0.064059 0.026349 0.017524 0.589291 -0.400200 -0.401569 -0.539857 -0.458433 0.367724 -0.044607 -0.657064 -0.652893 -0.236225 0.414692 0.214286 0.298401 -0.386000 -0.575823 0.500705 -0.408843 -0.812677 0.244215 0.214021 0.214835 0.230676 0.329902 0.252090 0.218624 0.212649 0.232600 0.214816 0.219157 0.231887 0.266476 0.336124 0.344380 0.314530 0.241460 0.266946 0.240312 0.00000 -14.21386 -14.21303 -14.07338 -14.06502 -14.06285 -14.05505 -10.02614 -10.00217 -10.00002 -9.99488 -9.98974 -9.98793 -9.98379 -9.96703 -9.96209 -9.96062 -9.95877 -9.95779 -9.93549 -9.93232 -9.91987 -9.91752 -9.91537 -9.91043 -1.11135 -1.10984 -0.97329 -0.96856 -0.95503 -0.95475 -0.90740 -0.88467 -0.85362 -0.80592 -0.79016 -0.78310 -0.75255 -0.73217 -0.72342 -0.71430 -0.70498 -0.67924 -0.66903 -0.66568 -0.63180 -0.61327 -0.59991 -0.58709 -0.57009 -0.55394 -0.53785 -0.53615 -0.51599 -0.50184 -0.49515 -0.48961 -0.47410 -0.47318 -0.47203 -0.47106 -0.46634 -0.44357 -0.44329 -0.43629 -0.43196 -0.42516 -0.42171 -0.42154 -0.41660 -0.41288 -0.40746 -0.40031 -0.39619 -0.39091 -0.38460 -0.37623 -0.37362 -0.36761 -0.36237 -0.35961 -0.35763 -0.35338 -0.35019 -0.34274 -0.33668 -0.33290 -0.32532 -0.31096 -0.30164 -0.28535 -0.27932 -0.27117 -0.26994 -0.26724 -0.26094 -0.25717 -0.25525 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0.87890 0.82831 0.82787 0.07241 0.24813 -0.02181 1.17435 0.81395 0.75501 0.60684 0.93732 0.75886 0.92909 0.20218 0.18267 0.17140 1.17434 0.81399 0.76456 0.36141 0.78597 0.87196 0.93210 -0.07750 0.15705 -0.23605 1.17438 0.81396 0.75824 0.55448 0.90521 0.76972 0.94306 0.10596 0.18244 0.16150 1.17418 0.81430 0.72468 0.73014 0.92136 0.89469 0.92656 0.21376 0.18530 0.20506 0.51435 0.23701 0.51584 0.25660 0.51528 0.25094 0.51579 0.25006 0.50465 0.17466 0.51629 0.24407 0.50795 0.26400 0.50981 0.27657 0.50959 0.23796 0.50813 0.26574 0.50945 0.26788 0.51011 0.24958 0.50911 0.21565 0.47776 0.15667 0.49640 0.16779 0.50128 0.18895 0.50413 0.25185 0.50496 0.23020 0.50416 0.24881 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 49 Br O O O O O N N N N N N 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 H 0.051853 -0.266451 -0.203557 -0.179559 -0.202995 -0.209956 -0.150672 -0.429005 -0.098288 -0.099665 0.016137 0.013948 0.529755 -0.402280 -0.396918 -0.505563 -0.364238 0.344882 -0.036017 -0.651752 -0.656110 -0.274848 0.254188 0.211148 0.309732 -0.295277 -0.531667 0.452170 -0.368950 -0.790034 0.248638 0.227559 0.233775 0.234151 0.320696 0.239640 0.228051 0.213627 0.252450 0.226134 0.222674 0.240314 0.275245 0.365565 0.335813 0.309767 0.244020 0.264840 0.247031 0.00000 4.84338707e+00 -2.15247981e-01 -7.02213403e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 12.3107 -0.5471 -1.7848 12.4514 -198.0159 -173.2150 -199.0915 -28.7572 6.6142 2.5298 -7.9084 16.8925 -8.9841 -28.7572 6.6142 2.5298 771.4045 -10.8645 33.1168 12.9664 -88.6959 100.4270 47.7727 21.0349 19.6881 -24.8390 -21233.1031 -3127.7617 -2386.8951 -993.3362 -596.1636 -390.6600 524.1811 -233.1029 621.2459 -3774.8907 -3851.9587 -952.7189 294.5556 3.5801 -139.1873 0 -1413.3880912 6.958E-9 2.724E-5 -5.8797179,12.5591506,-6.6794327,-21.3802684,4.9175224,1.8808385 C01 [X(C18H19Br1N6O5)] 4.8433871 -0.215248 -0.7022134 @ -0.000004939 0.000002097 -0.000001373 0.000002847 -0.000006200 0.000027466 0.000006609 0.000009247 0.000000878 0.000012126 0.000001600 0.000025923 0.000017956 0.000023875 -0.000018050 0.000005795 0.000007005 0.000025529 -0.000022575 0.000015013 -0.000049495 0.000028360 -0.000004947 -0.000021681 -0.000077636 -0.000096803 0.000037245 0.000052206 0.000129895 -0.000043890 -0.000034336 -0.000015552 -0.000021082 -0.000054478 -0.000040992 -0.000032634 -0.000000885 0.000036045 0.000021843 -0.000029393 -0.000078094 0.000008707 0.000033343 0.000059975 0.000048625 0.000032007 -0.000062102 0.000019767 0.000006661 -0.000006877 -0.000005489 -0.000016112 0.000025137 0.000005002 -0.000026004 0.000002262 -0.000024600 0.000002034 0.000006994 0.000018713 0.000012056 -0.000009298 -0.000018057 -0.000025748 -0.000003012 -0.000004445 0.000073249 -0.000058743 0.000060526 -0.000010605 -0.000002975 -0.000000807 0.000028436 0.000016859 -0.000016385 -0.000013491 0.000026336 -0.000053414 -0.000035497 -0.000007987 -0.000004575 0.000024225 0.000000748 0.000036630 0.000037487 0.000007821 -0.000016832 0.000006753 -0.000006719 -0.000027411 -0.000005070 0.000022897 0.000015412 -0.000009641 -0.000000633 -0.000018588 -0.000006751 0.000003911 0.000009900 0.000017133 -0.000017881 -0.000011195 0.000029542 0.000017212 -0.000013268 -0.000015523 0.000001272 -0.000002084 0.000009161 0.000003547 0.000007782 0.000005430 0.000008372 0.000007448 -0.000015043 -0.000003396 -0.000007142 0.000001904 -0.000007468 -0.000003167 0.000001909 -0.000009431 -0.000002163 -0.000010875 0.000007336 0.000009773 -0.000004443 -0.000002200 0.000004197 -0.000017154 -0.000002621 -0.000000539 0.000004335 0.000002076 0.000000104 -0.000007962 -0.000001118 -0.000000166 0.000010790 0.000011597 0.000014822 -0.000000166 -0.000004005 -0.000003623 -0.000018027 -0.000000073 0.000015862 460.1337999999997 AuxInfo=1/0/N:20,21,30,14,15,17,22,29,16,27,24,13,28,26,19,18,25,23,1,8,9,10,7,12,11,2,5,6,3,4/E:(1,2)(4,5)(27,28)(29,30)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,26.1,27.1,28.1,29.1,30.1/rA:49BrO1O1O1O1O1NNN2N2NNC3CCC3C3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s4;s5s6;s7;s7;s7;s13;s13;s8s16;s9s18;s14;s15;s17s19;s10;s2s8;s11s23;s1s23;s25;s12s27;s26s28;s24;s14;s14;s15;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s8;s27;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000104287 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C18H19BrN6O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 460.1337999999997 0 1 AuxInfo=1/0/N:20,21,30,14,15,17,22,29,16,27,24,13,28,26,19,18,25,23,1,8,9,10,7,12,11,2,5,6,3,4/E:(1,2)(4,5)(27,28)(29,30)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,26.1,27.1,28.1,29.1,30.1/rA:49BrO1O1O1O1O1NNN2N2NNC3CCC3C3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s4;s5s6;s7;s7;s7;s13;s13;s8s16;s9s18;s14;s15;s17s19;s10;s2s8;s11s23;s1s23;s25;s12s27;s26s28;s24;s14;s14;s15;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s8;s27;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28277.inp" -scrdir="/scratch/" chk=000104287-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000104287 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 79 16 16 16 16 16 14 14 14 14 14 14 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 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 2 2 2 2 2 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 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 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| 0.000212 0.000047 0.124161 0.024651 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.051556e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2718.0533356225 339 791 339 108 108 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 49 49 49 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 0 460.1337999999997 AuxInfo=1/0/N:20,21,30,14,15,17,22,29,16,27,24,13,28,26,19,18,25,23,1,8,9,10,7,12,11,2,5,6,3,4/E:(1,2)(4,5)(27,28)(29,30)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,26.1,27.1,28.1,29.1,30.1/rA:49BrO1O1O1O1O1NNN2N2NNC3CCC3C3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s4;s5s6;s7;s7;s7;s13;s13;s8s16;s9s18;s14;s15;s17s19;s10;s2s8;s11s23;s1s23;s25;s12s27;s26s28;s24;s14;s14;s15;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s8;s27;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.260623 0.000000 6.600045 9.921395 0.000000 5.648273 7.777080 2.283970 0.000000 6.518193 11.884282 4.859636 6.259606 0.000000 5.361574 11.210301 6.310351 7.119679 2.287480 0.000000 7.855857 4.873354 9.560380 7.575809 12.800197 12.611240 0.000000 4.278468 2.346529 7.675211 5.626682 9.603446 9.054203 4.923987 0.000000 3.151078 4.960226 5.222229 3.409452 7.402546 7.176534 5.630847 2.651393 0.000000 3.305426 6.268001 4.074537 2.598811 6.401085 6.415862 6.415940 3.960847 1.310654 0.000000 5.498077 8.651369 1.294752 1.292372 5.053268 6.077036 8.553556 6.390134 3.952444 2.855569 0.000000 5.347744 10.937790 5.066422 6.052096 1.292860 1.294736 12.054605 8.689971 6.599774 5.701315 4.939121 0.000000 6.570652 4.278636 8.338660 6.334507 11.446256 11.255325 1.384265 3.777076 4.246963 5.052708 7.278623 10.692537 0.000000 8.534084 4.453952 10.789880 8.711757 13.852560 13.523320 1.485143 5.208042 6.514311 7.468772 9.721063 13.043413 2.507739 0.000000 8.847576 6.353672 9.892735 8.069627 13.407342 13.365278 1.483264 6.265892 6.565393 7.136217 9.021513 12.741780 2.511447 2.516638 0.000000 5.862755 2.900947 8.360334 6.247962 11.090858 10.741353 2.445831 2.479070 3.693810 4.777989 7.184957 10.260738 1.433473 2.895043 3.822759 0.000000 6.206454 5.355458 7.218218 5.389914 10.505215 10.480704 2.463111 4.246273 3.757789 4.221397 6.250413 9.832763 1.448467 3.838265 2.918852 2.480164 0.000000 4.637811 2.973503 7.329114 5.245669 9.782429 9.408466 3.724485 1.406700 2.396327 3.597091 6.094498 8.934890 2.462052 4.296876 4.972569 1.402500 2.842660 0.000000 4.116959 4.394753 6.035721 4.071821 8.672390 8.475648 4.247121 2.418307 1.388332 2.308646 4.834372 7.895740 2.862874 5.188632 5.189524 2.474542 2.452996 1.449126 0.000000 9.298665 4.456531 11.113685 8.933300 14.376895 14.161502 2.529995 5.499483 7.023808 8.027317 10.055397 13.622855 3.342522 1.544934 3.395438 3.460371 4.652424 4.771312 5.768809 0.000000 8.981311 7.172100 10.395918 8.762263 13.650639 13.496671 2.528543 6.996046 7.100158 7.564439 9.562351 12.945648 3.353046 3.393136 1.545393 4.645167 3.493630 5.694783 5.775108 4.606184 0.000000 5.077135 5.391466 6.011136 4.204670 9.129818 9.125199 3.725843 3.726608 2.510618 2.836405 4.976794 8.456301 2.463644 4.970371 4.306742 2.844530 1.388312 2.475210 1.428232 5.684793 4.792591 0.000000 2.971253 7.153647 3.659147 2.845608 5.075395 5.060098 7.772865 4.808487 2.355049 1.386235 2.527133 4.332236 6.402578 8.781106 8.509908 6.022878 5.593078 4.747941 3.598603 9.328760 8.880646 4.207577 0.000000 5.196507 1.267248 8.961905 6.892052 10.684899 9.999162 5.385801 1.397782 4.026672 5.329660 7.676748 9.733639 4.493236 5.279545 6.833097 3.063148 5.281476 2.527927 3.769317 5.383587 7.611705 4.990019 6.079459 0.000000 4.280057 8.373355 2.373491 2.382113 4.172162 4.780054 8.757885 6.035852 3.560844 2.432653 1.478055 3.759894 7.414195 9.850682 9.364004 7.154806 6.469869 5.927239 4.706934 10.312608 9.777771 5.097822 1.443087 7.299008 0.000000 1.959334 7.343019 4.799373 4.259522 4.798214 4.160935 8.478951 5.082319 3.065545 2.511137 3.806465 3.767890 7.116177 9.369478 9.315027 6.585993 6.446021 5.270590 4.336586 10.010709 9.559542 5.110548 1.441589 6.206934 2.437589 0.000000 4.791272 9.519035 2.749621 3.595880 2.771607 3.643211 10.113593 7.187067 4.809976 3.730533 2.454139 2.486221 8.764897 11.194299 10.715716 8.468376 7.815584 7.202208 6.023176 11.680446 11.060563 6.439675 2.504169 8.385077 1.401838 2.833926 0.000000 4.210132 9.602551 4.148090 4.760230 2.372238 2.371858 10.594892 7.316410 5.141242 4.229772 3.742473 1.473304 9.230232 11.589809 11.294329 8.811138 8.380479 7.494571 6.430232 12.160559 11.542333 6.999961 2.858988 8.422717 2.408352 2.426784 1.404989 0.000000 2.871597 8.604355 5.007347 5.041715 3.648957 2.764024 9.864994 6.385108 4.439172 3.771354 4.285979 2.489249 8.505223 10.762364 10.668830 7.979643 7.790680 6.655850 5.725798 11.403857 10.864648 6.443809 2.486871 7.429649 2.809245 1.397319 2.462602 1.416318 0.000000 5.199534 2.456443 9.299886 7.371821 10.445481 9.613626 6.909754 2.448909 4.669537 5.880595 8.023894 9.464594 5.979145 6.773312 8.352188 4.559940 6.652396 3.818379 4.819159 6.798693 9.107478 6.169508 6.322173 1.525322 7.491737 6.222818 8.400918 8.280569 7.263501 0.000000 7.931710 3.704336 10.860205 8.778644 13.576062 13.078243 2.124645 4.654094 6.228112 7.279005 9.724246 12.691118 2.679251 1.103765 3.367689 2.607081 4.074919 3.928535 4.987868 2.189894 3.981684 5.013755 8.520121 4.580898 9.693804 8.954447 10.991943 11.261633 10.331953 6.033437 0.000000 9.345860 5.406643 11.643002 9.627962 14.721993 14.367729 2.097704 6.231307 7.453234 8.351011 10.609662 13.906034 3.340524 1.105549 2.543043 3.908434 4.518003 5.297596 6.108032 2.182825 3.081513 5.750232 9.670039 6.280456 10.740877 10.234015 12.076606 12.459908 11.618118 7.756795 1.770397 0.000000 9.831277 6.748697 10.781485 8.910631 14.412015 14.395404 2.096029 6.961726 7.488061 8.111765 9.923862 13.759722 3.340569 2.542760 1.105298 4.496889 3.929096 5.747424 6.107366 3.084814 2.181572 5.304294 9.493538 7.375185 10.328357 10.319132 11.696884 12.303806 11.684593 8.896545 3.571367 2.308782 0.000000 8.818522 6.762863 9.133603 7.377850 12.897910 13.032354 2.125610 6.373197 6.316834 6.739207 8.345922 12.320738 2.687451 3.369082 1.104054 4.066318 2.631892 5.023360 4.994255 3.983975 2.193563 3.945202 8.113914 7.095280 8.828728 9.051812 10.186330 10.878347 10.378668 8.583050 4.213883 3.571734 1.766570 0.000000 6.455966 2.154596 9.312867 7.153934 11.911118 11.462273 2.727943 2.694811 4.530721 5.705434 8.113899 11.042943 2.213952 2.574484 4.206259 1.088919 3.485150 2.134612 3.444432 2.935834 5.072522 3.932755 6.881645 2.738779 8.046954 7.343457 9.334306 9.613230 8.719107 4.256578 2.057799 3.613873 4.670971 4.631945 0.000000 7.018801 6.375014 7.461794 5.820461 10.959451 11.052289 2.722338 5.337990 4.646922 4.891656 6.634568 10.357810 2.212687 4.202939 2.576466 3.475510 1.092258 3.934883 3.434681 5.060033 2.960551 2.142321 6.232909 6.361654 6.974186 7.143927 8.294052 8.932554 8.435652 7.743451 4.627349 4.674043 3.611827 2.056826 4.404499 0.000000 9.942536 4.613066 12.110710 9.905023 15.232628 14.919763 3.473435 6.059623 7.849308 8.921728 11.022216 14.437152 4.302873 2.185193 4.306556 4.235215 5.671182 5.515961 6.641746 1.104825 5.363396 6.671215 10.186623 5.701967 11.220439 10.783947 12.569943 12.987141 12.169338 7.021701 2.519520 2.513300 3.875809 4.997084 3.494641 6.102089 0.000000 10.028229 5.453732 11.244623 9.105949 14.796043 14.729478 2.803489 6.296318 7.555924 8.451994 10.267308 14.114377 3.759749 2.199104 3.207815 4.172118 4.870464 5.452522 6.273192 1.104940 4.544342 5.993206 9.788998 6.303046 10.667178 10.588386 12.057687 12.643162 11.979704 7.719101 3.111703 2.543400 2.632044 3.646509 3.845851 5.080498 1.789561 0.000000 8.715512 3.749110 10.423684 8.192280 13.646601 13.464737 2.826263 4.722137 6.338901 7.385277 9.340066 12.909193 3.182760 2.198864 3.903197 2.974340 4.461297 4.120440 5.178569 1.102869 5.208904 5.285884 8.644865 4.589813 9.602294 9.347283 10.961412 11.454138 10.726900 5.962824 2.555376 3.106435 3.799106 4.284807 2.422923 5.040687 1.786667 1.788854 0.000000 9.885035 8.234333 10.834769 9.318877 14.253415 14.206481 3.473805 8.018900 7.954647 8.304393 10.100638 13.610591 4.316608 4.303611 2.188531 5.666298 4.273257 6.685943 6.653697 5.364087 1.105113 5.545968 9.611585 8.671165 10.410285 10.352285 11.678694 12.225505 11.626023 10.170596 4.994058 3.869501 2.512678 2.527530 6.114219 3.526312 6.104160 5.111460 6.021552 0.000000 9.243852 7.078530 11.254336 9.567995 14.289873 13.980983 2.796843 7.188489 7.597056 8.175662 10.359232 13.512820 3.763111 3.198950 2.197321 4.855019 4.200060 5.993775 6.273081 4.538089 1.104630 5.466373 9.468356 7.641052 10.466975 10.024847 11.734426 12.116793 11.336128 9.123442 3.638511 2.623429 2.541563 3.112812 5.087287 3.866987 5.104258 4.615180 5.271487 1.788488 0.000000 8.144909 7.100892 9.675778 8.152522 12.745909 12.556874 2.826455 6.621658 6.437834 6.804282 8.848727 12.028770 3.198397 3.901706 2.201164 4.462866 3.011594 5.303124 5.188908 5.209891 1.103697 4.149028 8.071846 7.376734 8.977991 8.700930 10.215669 10.651500 9.969805 8.823037 4.281424 3.796089 3.107145 2.564583 5.059689 2.461038 6.019936 5.280032 5.649209 1.790699 1.785355 0.000000 5.153370 6.418647 5.215845 3.682473 8.483215 8.647848 4.624165 4.584407 2.762451 2.550663 4.301829 7.899934 3.464176 5.954036 4.960295 3.938462 2.165281 3.458026 2.167979 6.676200 5.302121 1.094301 3.825851 5.916146 4.509449 4.850151 5.815380 6.475997 6.081643 6.981607 6.051800 6.666786 5.979664 4.440096 5.026299 2.480629 7.691642 6.892435 6.296319 5.908215 6.077728 4.555402 0.000000 3.529521 3.251921 6.989705 5.060815 8.636311 8.077991 5.744301 1.031240 2.110072 3.349894 5.695553 7.716864 4.496731 6.162452 7.006862 3.338130 4.687502 2.035331 2.452029 6.472155 7.683311 3.876417 3.986414 2.101490 5.212203 4.185698 6.289564 6.366386 5.444613 2.560538 5.635568 7.178140 7.768683 7.010249 3.697495 5.753352 7.068604 7.218871 5.669808 8.675886 7.945349 7.204552 4.541274 0.000000 5.883476 10.441109 2.425363 3.898630 2.462154 4.001462 10.875805 8.116497 5.719470 4.597480 2.653867 2.717625 9.549817 12.002273 11.398725 9.322709 8.538224 8.089152 6.877185 12.436260 11.771450 7.188562 3.489096 9.317915 2.172314 3.926338 1.092417 2.180895 3.455576 9.333288 11.864478 12.883026 12.361030 10.791834 10.207793 8.940332 13.354555 12.746783 11.706868 12.327228 12.503456 10.941168 6.486904 7.233521 0.000000 2.968147 8.965327 6.067291 6.117485 3.964020 2.409094 10.500188 6.864600 5.192562 4.680035 5.377650 2.679968 9.160434 11.319852 11.354900 8.562986 8.530016 7.249989 6.444917 12.010922 11.478268 7.225508 3.484098 7.789211 3.901556 2.180886 3.439035 2.168153 1.092814 7.490871 10.803607 12.152612 12.375179 11.143164 9.233418 9.201992 12.719589 12.652168 11.352628 12.271471 11.871501 10.565537 6.931502 5.932756 4.341192 0.000000 5.343046 3.186389 8.765441 6.864500 9.958334 9.285721 7.364495 2.744973 4.582602 5.701049 7.523398 9.058810 6.358559 7.342217 8.761397 4.986458 6.900812 4.102021 4.917272 7.235172 9.619259 6.294986 6.040484 2.183424 7.064967 6.042177 7.939984 7.899729 7.017773 1.105524 6.719966 8.380268 9.307461 8.866440 4.803409 7.984689 7.530167 8.064355 6.298205 10.647013 9.741776 9.326834 7.020820 2.593233 8.804803 7.320044 0.000000 6.181560 2.569152 10.365638 8.410087 11.459985 10.567127 7.374916 3.368800 5.738501 6.966992 9.094693 10.470200 6.599474 7.022368 8.847527 5.166430 7.430112 4.653031 5.783502 6.930770 9.625247 7.082722 7.420131 2.148728 8.581729 7.287273 9.473665 9.324227 8.290666 1.099156 6.234798 7.957672 9.290845 9.166120 4.651110 8.510030 6.982632 7.892817 6.128919 10.698461 9.545209 9.431179 7.951173 3.629541 10.398457 8.458147 1.794803 0.000000 4.455421 3.175030 9.242373 7.475457 9.930085 8.901684 7.359796 2.755503 4.602618 5.733277 7.968817 8.872857 6.359472 7.306693 8.778980 4.985739 6.909546 4.109034 4.931164 7.528339 9.378788 6.309220 6.013059 2.181957 7.246864 5.676482 8.043557 7.753903 6.631891 1.105823 6.495691 8.244326 9.412305 9.023448 4.802833 7.992698 7.777301 8.473300 6.764690 10.452751 9.373357 8.984532 7.041482 2.614242 9.026607 6.730847 1.786721 1.794479 0.000000 C18H19BrN6O5 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 0 460.1337999999997 AuxInfo=1/0/N:20,21,30,14,15,17,22,29,16,27,24,13,28,26,19,18,25,23,1,8,9,10,7,12,11,2,5,6,3,4/E:(1,2)(4,5)(27,28)(29,30)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,26.1,27.1,28.1,29.1,30.1/rA:49BrO1O1O1O1O1NNN2N2NNC3CCC3C3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s4;s5s6;s7;s7;s7;s13;s13;s8s16;s9s18;s14;s15;s17s19;s10;s2s8;s11s23;s1s23;s25;s12s27;s26s28;s24;s14;s14;s15;s15;s16;s17;s20;s20;s20;s21;s21;s21;s22;s8;s27;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2176274 0.0604351 0.0534407 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= 23653 NPrTT= 121458 LenC2= 17767 LenP2D= 53426. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 339 RedAO= T EigKep= 2.84D-04 NBF= 339 NBsUse= 339 1.00D-06 EigRej= -1.00D+00 NBFU= 339 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= 313 313 313 314 314 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1412.60732716907 -1412.59096351212 0.016363656952 -1402.88868667845 9.702276833667 -1412.56251675298 -9.673830074526 -1410.56655847481 1.995958278168 -1413.32131439131 -2.754755916504 -1413.09342002146 0.227894369856 -1413.33904996337 -0.245629941906 -1413.37898869640 -0.039938733036 -1413.38466055103 -0.005671854628 -1413.38768751916 -0.003026968134 -1413.38804099869 -0.000353479523 -1413.38810319451 -0.000062195827 -1413.38812718653 -0.000023992012 -1413.38812941327 -0.000002226749 -1413.38813019004 -0.000000776762 -1413.38813056708 -0.000000377047 -1413.38813115614 -0.000000589055 -1413.38813148384 -0.000000327699 -1413.38813157941 -0.000000095570 -1413.38813159079 -0.000000011383 -1413.38813159175 -0.000000000962 -1413.38813159175 0.000000000000 -1413.38813159185 -0.000000000095 -1413.38813159183 0.000000000020 -1413.38813159 25 1.398193098527e+03 -8.729854896493e+03 3.200220330751e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 368035 IEndB= 368035 NGot= 402653184 MDV= 402417050 LenX= 402417050 LenY= 402301688 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652351 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= 610000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 148 vectors produced by pass 0 Test12= 2.49D-14 1.00D-09 XBig12= 7.12D+03 6.82D+01. AX will form 148 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.49D-14 1.00D-09 XBig12= 1.84D+03 8.07D+00. 147 vectors produced by pass 2 Test12= 2.49D-14 1.00D-09 XBig12= 5.08D+00 3.22D-01. 147 vectors produced by pass 3 Test12= 2.49D-14 1.00D-09 XBig12= 6.00D-03 7.43D-03. 111 vectors produced by pass 4 Test12= 2.49D-14 1.00D-09 XBig12= 1.93D-06 8.93D-05. 31 vectors produced by pass 5 Test12= 2.49D-14 1.00D-09 XBig12= 2.13D-10 2.08D-06. 3 vectors produced by pass 6 Test12= 2.49D-14 1.00D-09 XBig12= 6.72D-14 3.30D-08. 1 vectors produced by pass 7 Test12= 2.49D-14 1.00D-09 XBig12= 2.66D-16 1.31D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 735 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 424.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 784.863 1.306 302.657 -16.140 13.200 185.997 2021.473 -19.329 651.771 -70.671 88.063 345.716 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11524.200S 2017-07-28T22:34:02.000+02:00 -18.80550 -18.80111 -18.80100 -18.80093 -18.75753 -14.21386 -14.21303 -14.07338 -14.06503 -14.06285 -14.05505 -10.02614 -10.00216 -10.00001 -9.99489 -9.98975 -9.98794 -9.98379 -9.96704 -9.96209 -9.96062 -9.95877 -9.95779 -9.93550 -9.93232 -9.91988 -9.91752 -9.91537 -9.91045 -1.11134 -1.10984 -0.97329 -0.96857 -0.95503 -0.95475 -0.90741 -0.88467 -0.85362 -0.80592 -0.79016 -0.78310 -0.75255 -0.73217 -0.72341 -0.71430 -0.70498 -0.67925 -0.66903 -0.66568 -0.63180 -0.61327 -0.59991 -0.58709 -0.57009 -0.55395 -0.53786 -0.53615 -0.51599 -0.50184 -0.49514 -0.48960 -0.47410 -0.47317 -0.47203 -0.47106 -0.46633 -0.44357 -0.44328 -0.43629 -0.43196 -0.42516 -0.42171 -0.42154 -0.41660 -0.41288 -0.40746 -0.40031 -0.39619 -0.39091 -0.38460 -0.37624 -0.37363 -0.36761 -0.36237 -0.35961 -0.35764 -0.35338 -0.35019 -0.34275 -0.33668 -0.33290 -0.32532 -0.31095 -0.30164 -0.28535 -0.27932 -0.27117 -0.26993 -0.26724 -0.26093 -0.25717 -0.25524 -0.24009 -0.23942 -0.22298 -0.22240 -0.20270 -0.20065 -0.14859 -0.14057 -0.12230 -0.07506 -0.07216 -0.07103 -0.05087 -0.02700 -0.01818 0.02109 0.03211 0.03716 0.04951 0.05329 0.06049 0.06138 0.06361 0.07590 0.07659 0.08289 0.08390 0.09552 0.09745 0.10177 0.10744 0.10946 0.11709 0.12112 0.13053 0.13514 0.13904 0.13996 0.14412 0.14455 0.14674 0.15025 0.15646 0.15926 0.16333 0.16950 0.17264 0.17379 0.17640 0.18029 0.18565 0.18981 0.20285 0.20725 0.21051 0.21338 0.21822 0.22754 0.23144 0.23412 0.24295 0.24668 0.24977 0.25148 0.25321 0.26215 0.26245 0.26830 0.27225 0.27840 0.28035 0.28984 0.29190 0.30040 0.30249 0.30513 0.31098 0.31171 0.31555 0.31805 0.32511 0.32940 0.33584 0.34391 0.34997 0.35166 0.35629 0.36092 0.36299 0.36572 0.36845 0.37170 0.37561 0.37975 0.38089 0.38986 0.39591 0.40384 0.40734 0.41187 0.41995 0.42421 0.43320 0.43568 0.44124 0.44430 0.45139 0.45812 0.46633 0.46991 0.47912 0.48405 0.48983 0.49621 0.50229 0.51677 0.52450 0.52528 0.53359 0.53742 0.54496 0.55484 0.55825 0.56223 0.57503 0.57589 0.58445 0.60369 0.60498 0.62036 0.62513 0.63524 0.64393 0.65089 0.66349 0.67383 0.68158 0.69026 0.69597 0.69678 0.70506 0.70768 0.72705 0.73379 0.74395 0.75714 0.76143 0.77454 0.79182 0.80058 0.81490 0.81718 0.82679 0.85130 0.86154 0.87122 0.88212 0.88994 0.90748 0.91903 0.92709 0.92939 0.93122 0.95773 0.96420 0.96731 0.99152 0.99846 1.01813 1.02437 1.03407 1.04080 1.04870 1.05613 1.06339 1.06595 1.07911 1.08201 1.08751 1.09643 1.10530 1.11445 1.12055 1.13113 1.15605 1.16614 1.18022 1.21937 1.23331 1.23831 1.25816 1.27603 1.32894 1.35458 1.36399 1.38667 1.41882 1.44298 1.44593 1.48915 1.52707 1.55829 1.56670 1.58507 1.67035 1.72260 1.75894 7.96687 22.22431 22.27269 22.39553 22.48683 22.50428 22.52617 22.54333 22.55854 22.57814 22.59464 22.60652 22.61740 22.62237 22.65451 22.66486 22.72539 22.73872 22.76815 31.32384 31.35451 31.44774 31.49383 31.52909 31.57283 41.44640 41.45125 41.52571 41.53945 41.56155 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 49 Br O O O O O N N N N N N 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 H 0.051998 -0.266446 -0.203563 -0.179560 -0.202977 -0.209939 -0.150600 -0.429069 -0.098290 -0.099685 0.016163 0.014011 0.529838 -0.402359 -0.396836 -0.505561 -0.364394 0.344979 -0.036248 -0.651713 -0.656149 -0.274700 0.254294 0.211133 0.309742 -0.295537 -0.531514 0.451866 -0.368847 -0.790049 0.248646 0.227573 0.233753 0.234148 0.320726 0.239678 0.228053 0.213628 0.252435 0.226142 0.222687 0.240317 0.275258 0.365558 0.335790 0.309733 0.244019 0.264844 0.247021 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 N N N N N N C C C C C C C C C C C C C C C C C C 0.051998 -0.266446 -0.203563 -0.179560 -0.202977 -0.209939 -0.150600 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