Gaussian 09 GINC-KIMIK2123 CBGUSER 000036933 EM64L-G09RevD.01 4-May-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 312.0992999999998 0 1 AuxInfo=1/0/N:17,18,6,7,5,8,20,16,15,12,14,19,4,11,9,13,10,1,2,3/E:(1,2)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:41BrNN2C3CCCCC3C3C3CC3CC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s3s4s8;s2s4;s10;s2;s3s11;s12;s11;s13;s14;s14;s1s15;s16s19;s5;s5;s6;s6;s7;s7;s8;s8;s2;s12;s12;s14;s15;s16;s17;s17;s17;s18;s18;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3066.inp" -scrdir="/scratch/" chk=000036933.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036933 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 79 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 11 11 12 12 12 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 20 19 10 12 29 9 13 5 9 10 6 21 22 7 23 24 8 25 26 9 27 28 11 13 15 14 30 31 16 17 18 32 19 33 20 34 35 36 37 38 39 40 20 41 1.8889 1.42 1.4249 1.0112 1.3578 1.3454 1.504 1.3928 1.3949 1.5283 1.0868 1.0916 1.5243 1.0982 1.0963 1.5271 1.0974 1.0957 1.506 1.0961 1.0971 1.4003 1.4071 1.4056 1.535 1.0925 1.0847 1.3923 1.5296 1.5296 1.0989 1.3918 1.086 1.3968 1.0885 1.0956 1.0953 1.0946 1.0952 1.0952 1.0949 1.389 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 12 9 5 5 9 4 4 4 6 6 21 5 5 5 7 7 23 6 6 6 8 8 25 7 7 7 9 9 27 3 3 4 2 2 4 10 10 13 2 2 2 14 14 30 3 3 11 12 12 12 17 17 18 11 11 19 13 13 20 14 14 14 35 35 36 14 14 14 38 38 39 1 1 15 16 16 19 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 12 29 29 13 9 10 10 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 4 8 8 4 11 11 13 15 15 14 30 31 30 31 31 11 16 16 17 18 32 18 32 32 19 33 33 20 34 34 35 36 37 36 37 37 38 39 40 39 40 40 15 20 20 19 41 41 122.5742 119.0032 118.3978 119.1617 122.3952 120.1763 117.3569 113.1579 112.3586 111.0136 100.3561 101.9717 117.0779 110.5406 110.0531 109.9998 109.0601 110.2728 106.8398 110.2592 109.6591 110.17 109.9836 109.6309 107.084 113.2409 109.2599 109.3738 109.6283 107.8086 107.3544 123.0004 115.8277 121.118 119.1612 120.1862 120.6511 117.9891 121.6597 120.3512 111.982 111.9853 112.6698 104.9917 98.3833 115.7433 121.8261 120.074 118.0999 112.081 112.0811 107.8568 110.5831 106.8719 107.0593 120.405 121.9861 117.6046 121.6243 119.7734 118.6023 110.643 111.2825 111.5896 107.7947 107.2633 108.0916 110.8547 111.1971 110.8168 108.0266 107.7599 108.0509 120.3042 120.158 119.5378 119.9817 118.9972 121.0211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 29 29 10 10 10 29 29 29 13 13 9 9 9 9 9 10 10 10 5 5 10 10 5 5 9 9 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 27 27 28 28 2 2 4 4 10 10 15 15 10 10 13 13 2 2 2 30 30 30 31 31 31 3 3 11 11 12 12 12 18 18 18 32 32 32 12 12 12 17 17 17 32 32 32 11 11 33 33 13 13 34 34 1 1 15 15 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 10 10 10 10 12 12 12 12 12 12 9 9 13 13 5 5 5 5 5 5 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 14 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 20 20 20 20 20 20 20 20 4 11 4 11 14 30 31 14 30 31 4 8 11 16 6 21 22 6 21 22 3 8 3 8 2 11 2 11 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 3 4 3 4 3 4 13 15 13 15 3 16 3 16 19 33 19 33 17 18 32 17 18 32 17 18 32 20 34 20 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 1 20 1 20 19 41 19 41 16 41 16 41 -20.4458 159.9974 157.7108 -21.846 -148.2056 94.1616 -38.39 33.6272 -84.0057 143.4427 -1.0832 -178.4347 0.2475 -179.732 17.5319 130.3217 -96.421 -165.6282 -52.8385 80.4188 178.4318 -4.353 1.5076 178.7229 2.3299 -178.1154 179.3257 -1.1196 -45.7772 74.7539 -167.7919 -165.695 -45.1639 72.2904 73.5228 -165.9461 -48.4919 61.8727 -59.3722 -176.9898 -59.2496 179.5055 61.8879 -176.2733 62.4818 -55.1358 -48.1104 -170.611 72.1439 72.941 -49.5596 -166.8047 -169.5689 67.9305 -49.3146 -162.7549 19.8397 -40.4592 142.1354 76.104 -101.3014 179.9172 -0.1505 0.3671 -179.7006 0.0933 -179.9269 -179.84 0.1399 179.9705 -0.8071 -0.0987 179.1236 58.8014 -176.1695 -58.5695 -179.4602 -54.4311 63.1689 -59.8587 65.1705 -177.2296 179.8921 -0.0508 -0.0882 179.969 -179.5191 60.6642 -60.1699 54.6298 -65.1869 173.9789 -61.5607 178.6226 57.7884 176.9319 -62.8742 57.3249 -57.217 62.9768 -176.824 58.857 179.0508 -60.75 179.9479 0.0012 0.6922 -179.2544 -0.007 -179.9544 179.9364 -0.0109 -179.8953 0.051 0.0514 179.9977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 13041 NPrTT= 65088 LenC2= 11859 LenP2D= 38045. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 243 RedAO= T EigKep= 4.44D-04 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00287 0.00374 0.00405 0.00541 0.00711 0.00806 0.00975 0.01471 0.01635 0.01831 0.01879 0.01976 0.02087 0.02115 0.02157 0.02163 0.02182 0.02192 0.02213 0.02232 0.02351 0.02835 0.03209 0.03594 0.04046 0.04450 0.04558 0.04840 0.04994 0.05104 0.05305 0.05430 0.05463 0.05579 0.05582 0.05698 0.05762 0.06067 0.07199 0.07876 0.07919 0.08912 0.09446 0.09523 0.09844 0.11690 0.12128 0.12999 0.15440 0.15744 0.15928 0.16000 0.16007 0.16010 0.16022 0.16048 0.16103 0.16157 0.16928 0.17305 0.18518 0.18700 0.19345 0.21998 0.22369 0.22882 0.23789 0.24328 0.24777 0.24862 0.24997 0.25167 0.26526 0.28419 0.28874 0.29032 0.29343 0.29677 0.30074 0.31206 0.31655 0.33850 0.33918 0.33955 0.34063 0.34102 0.34109 0.34159 0.34181 0.34214 0.34217 0.34240 0.34261 0.34325 0.34449 0.34575 0.34990 0.35116 0.35174 0.35294 0.35541 0.38053 0.40102 0.41023 0.42162 0.43192 0.44017 0.45347 0.45730 0.46047 0.46866 0.47416 0.51993 0.52483 0.54655 0.85872 RFO step: Lambda=-2.84903499D-08. 1 2 0.00071512 0.00000028 0.00000022 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 3.72044 2.64692 2.79392 1.92981 2.56073 2.61131 2.88790 2.72052 2.68612 2.91726 2.09258 2.09652 2.91484 2.09473 2.09105 2.91374 2.09532 2.09005 2.88267 2.08939 2.09482 2.75102 2.73103 2.70806 2.93491 2.09724 2.08720 2.70722 2.92217 2.92200 2.10365 2.63424 2.06823 2.63893 2.06756 2.08844 2.09180 2.08859 2.08790 2.09201 2.09004 2.69208 2.06642 2.21275 2.02539 1.98892 2.05790 2.09772 2.11451 2.06712 1.97227 1.89532 1.93388 1.92874 1.87761 1.85245 1.91246 1.92333 1.91000 1.90934 1.93785 1.87057 1.91272 1.90392 1.93953 1.92500 1.91625 1.86604 1.99707 1.94813 1.91512 1.88211 1.87104 1.84246 2.16700 1.99186 2.12329 2.14133 2.07207 2.06921 2.05677 2.15365 2.07268 1.94612 1.94230 1.89897 1.89994 1.89633 1.87843 2.14670 2.05598 2.08045 1.95021 1.91710 1.87766 1.94028 1.89534 1.88071 2.09193 2.11721 2.07381 2.11967 2.04674 2.11678 1.93753 1.92664 1.95367 1.88070 1.88426 1.87835 1.93383 1.93268 1.94797 1.87754 1.88474 1.88460 2.08011 2.06989 2.13305 2.06781 2.11394 2.10139 -0.76300 2.41549 2.75593 -0.34876 -2.26639 1.89169 -0.17515 0.50454 -1.62056 2.59578 -0.01005 -3.10326 -0.03670 3.11728 0.28649 2.43295 -1.82216 -2.75972 -0.61326 1.41482 -2.99654 0.09317 0.05224 -3.14124 -0.10355 3.00120 3.13180 -0.04664 -0.89234 1.20948 -3.02100 -3.02014 -0.91832 1.13439 1.24799 -2.93338 -0.88067 1.13146 -0.97768 -3.03074 -0.97886 -3.08800 1.14213 -3.03984 1.13421 -0.91885 -0.75238 -2.89582 1.35119 1.34394 -0.79950 -2.83568 -2.88731 1.25244 -0.78374 -3.03813 0.15049 -0.85935 2.32927 1.11720 -1.97736 3.11071 -0.04594 0.00447 3.13100 0.03926 -3.11489 -3.08799 0.04104 3.11745 -0.04735 -0.03933 3.07906 1.18147 -2.93991 -0.89736 -2.95227 -0.79047 1.25208 -0.91134 1.25047 -2.99016 3.11403 -0.02512 -0.01566 3.12838 -3.03201 1.16681 -0.92510 1.10247 -0.98189 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0.00035 0.00034 0.00034 0.00034 0.00033 0.00033 -0.00010 -0.00003 0.00003 0.00010 -0.00004 -0.00002 -0.00008 -0.00006 0.00019 0.00017 0.00012 0.00010 -0.00003 0.00003 -0.00006 0.00001 -0.00001 -0.00007 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00000 -0.00007 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00006 -0.00004 0.00003 0.00002 -0.00001 0.00000 -0.00007 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00008 0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00004 0.00002 -0.00009 -0.00001 -0.00003 -0.00004 0.00007 -0.00001 0.00001 0.00008 -0.00001 0.00002 -0.00001 -0.00007 -0.00001 0.00005 -0.00005 0.00005 -0.00001 -0.00001 -0.00004 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00003 0.00003 0.00000 0.00003 0.00004 -0.00003 -0.00004 0.00003 -0.00004 0.00000 0.00004 -0.00004 0.00004 -0.00007 -0.00008 0.00006 0.00003 0.00002 0.00002 -0.00004 0.00001 0.00002 0.00001 -0.00003 -0.00003 0.00004 -0.00001 -0.00002 0.00002 0.00000 0.00004 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00026 0.00003 -0.00028 0.00001 0.00043 0.00043 0.00048 0.00044 0.00043 0.00048 -0.00006 0.00008 -0.00005 -0.00005 0.00011 0.00016 0.00007 0.00033 0.00038 0.00030 0.00033 0.00017 0.00010 -0.00005 0.00003 -0.00026 0.00025 -0.00004 -0.00013 -0.00006 -0.00009 -0.00016 -0.00009 -0.00012 -0.00009 -0.00002 -0.00005 -0.00012 -0.00015 -0.00014 -0.00012 -0.00015 -0.00014 -0.00017 -0.00020 -0.00019 0.00037 0.00038 0.00043 0.00041 0.00042 0.00047 0.00034 0.00035 0.00040 -0.00057 -0.00043 -0.00061 -0.00047 -0.00066 -0.00052 -0.00034 -0.00026 -0.00006 0.00002 0.00011 0.00010 0.00004 0.00003 -0.00007 -0.00013 0.00001 -0.00006 -0.00008 -0.00003 -0.00008 -0.00004 0.00002 -0.00004 -0.00009 -0.00004 -0.00009 -0.00006 -0.00004 -0.00006 -0.00003 -0.00021 -0.00019 -0.00021 -0.00020 -0.00018 -0.00019 -0.00027 -0.00025 -0.00027 0.00008 0.00009 0.00008 0.00012 0.00013 0.00013 0.00020 0.00021 0.00021 -0.00003 -0.00002 0.00003 0.00004 0.00005 0.00004 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00005 -0.00013 0.00001 -0.00002 -0.00004 0.00000 0.00006 0.00001 0.00007 0.00001 -0.00002 -0.00005 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00001 0.00005 0.00000 0.00011 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00030 -0.00015 0.00011 0.00004 -0.00003 0.00005 -0.00004 0.00000 -0.00001 0.00001 -0.00004 0.00001 0.00002 0.00003 -0.00002 -0.00006 0.00005 -0.00001 0.00001 0.00007 0.00000 0.00000 -0.00002 -0.00004 -0.00002 0.00004 -0.00009 0.00008 -0.00006 0.00005 -0.00002 0.00001 -0.00004 0.00002 0.00015 -0.00017 0.00001 0.00001 -0.00001 0.00000 0.00004 0.00005 0.00000 -0.00009 -0.00004 0.00003 -0.00004 0.00006 -0.00002 0.00000 -0.00007 -0.00003 0.00006 0.00001 0.00003 0.00002 -0.00010 0.00007 0.00000 0.00006 -0.00006 -0.00001 0.00003 -0.00004 -0.00001 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00003 -0.00004 0.00001 0.00022 0.00057 -0.00064 -0.00029 0.00021 0.00026 0.00019 0.00100 0.00105 0.00098 -0.00038 -0.00020 0.00000 0.00008 -0.00010 -0.00016 -0.00012 0.00014 0.00009 0.00012 0.00054 0.00035 0.00031 0.00011 0.00027 -0.00009 0.00051 0.00015 -0.00001 0.00005 0.00002 0.00002 0.00009 0.00005 0.00001 0.00007 0.00004 -0.00011 -0.00013 -0.00011 -0.00013 -0.00015 -0.00013 -0.00017 -0.00020 -0.00018 0.00034 0.00046 0.00048 0.00037 0.00050 0.00052 0.00031 0.00044 0.00046 -0.00065 -0.00047 -0.00079 -0.00061 -0.00082 -0.00064 -0.00083 -0.00071 -0.00049 -0.00038 0.00044 0.00036 0.00033 0.00025 -0.00025 -0.00044 -0.00013 -0.00033 -0.00008 -0.00006 -0.00008 -0.00005 -0.00002 -0.00005 -0.00008 -0.00006 -0.00008 -0.00027 -0.00020 -0.00019 -0.00012 0.00020 0.00020 0.00019 0.00025 0.00025 0.00024 0.00017 0.00017 0.00016 0.00048 0.00048 0.00047 0.00047 0.00047 0.00046 0.00054 0.00054 0.00053 -0.00013 -0.00005 0.00006 0.00014 0.00001 0.00002 -0.00006 -0.00005 0.00020 0.00019 0.00011 0.00010 3.72043 2.64697 2.79379 1.92982 2.56071 2.61128 2.88789 2.72058 2.68613 2.91732 2.09259 2.09650 2.91479 2.09472 2.09107 2.91376 2.09532 2.09006 2.88269 2.08940 2.09481 2.75104 2.73108 2.70807 2.93502 2.09725 2.08718 2.70722 2.92215 2.92200 2.10365 2.63425 2.06824 2.63894 2.06756 2.08845 2.09180 2.08859 2.08791 2.09202 2.09004 2.69210 2.06643 2.21305 2.02523 1.98903 2.05794 2.09769 2.11457 2.06708 1.97227 1.89532 1.93389 1.92870 1.87762 1.85247 1.91249 1.92331 1.90994 1.90939 1.93784 1.87058 1.91279 1.90392 1.93953 1.92498 1.91621 1.86602 1.99710 1.94804 1.91520 1.88205 1.87108 1.84245 2.16701 1.99182 2.12331 2.14148 2.07190 2.06922 2.05678 2.15363 2.07268 1.94616 1.94236 1.89897 1.89985 1.89629 1.87846 2.14665 2.05604 2.08043 1.95022 1.91702 1.87763 1.94033 1.89535 1.88074 2.09195 2.11711 2.07389 2.11966 2.04680 2.11672 1.93753 1.92666 1.95363 1.88069 1.88428 1.87836 1.93385 1.93267 1.94797 1.87754 1.88473 1.88460 2.08013 2.06990 2.13301 2.06784 2.11390 2.10140 -0.76278 2.41606 2.75530 -0.34905 -2.26618 1.89195 -0.17496 0.50554 -1.61952 2.59676 -0.01043 -3.10346 -0.03670 3.11736 0.28638 2.43279 -1.82228 -2.75958 -0.61317 1.41494 -2.99600 0.09352 0.05254 -3.14113 -0.10328 3.00111 3.13230 -0.04649 -0.89236 1.20953 -3.02098 -3.02012 -0.91823 1.13444 1.24800 -2.93331 -0.88063 1.13135 -0.97781 -3.03085 -0.97899 -3.08815 1.14200 -3.04001 1.13402 -0.91902 -0.75204 -2.89536 1.35167 1.34431 -0.79900 -2.83516 -2.88699 1.25288 -0.78328 -3.03879 0.15002 -0.86014 2.32866 1.11638 -1.97800 3.10988 -0.04666 0.00398 3.13063 0.03970 -3.11453 -3.08766 0.04129 3.11720 -0.04779 -0.03946 3.07873 1.18139 -2.93997 -0.89744 -2.95232 -0.79049 1.25204 -0.91142 1.25041 -2.99025 3.11376 -0.02532 -0.01585 3.12826 -3.03181 1.16701 -0.92491 1.10272 -0.98164 -3.07356 -0.96351 -3.04787 1.14339 3.13492 -1.06632 1.03382 -0.98068 1.10127 -3.08179 1.09434 -3.10690 -1.00677 3.13514 0.01192 0.01636 -3.10685 -0.01189 3.14058 3.12709 -0.00362 -3.10913 0.02166 0.01419 -3.13821 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000008 0.003636 0.000715 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.217946e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 11 11 12 12 12 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 20 19 10 12 29 9 13 5 9 10 6 21 22 7 23 24 8 25 26 9 27 28 11 13 15 14 30 31 16 17 18 32 19 33 20 34 35 36 37 38 39 40 20 41 1.9688 1.4007 1.4785 1.0212 1.3551 1.3818 1.5282 1.4396 1.4214 1.5437 1.1073 1.1094 1.5425 1.1085 1.1065 1.5419 1.1088 1.106 1.5254 1.1057 1.1085 1.4558 1.4452 1.433 1.5531 1.1098 1.1045 1.4326 1.5463 1.5463 1.1132 1.394 1.0945 1.3965 1.0941 1.1052 1.1069 1.1052 1.1049 1.107 1.106 1.4246 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 12 9 5 5 9 4 4 4 6 6 21 5 5 5 7 7 23 6 6 6 8 8 25 7 7 7 9 9 27 3 3 4 2 2 4 10 10 13 2 2 2 14 14 30 3 3 11 12 12 12 17 17 18 11 11 19 13 13 20 14 14 14 35 35 36 14 14 14 38 38 39 1 1 15 16 16 19 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 12 29 29 13 9 10 10 6 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 4 8 8 4 11 11 13 15 15 14 30 31 30 31 31 11 16 16 17 18 32 18 32 32 19 33 33 20 34 34 35 36 37 36 37 37 38 39 40 39 40 40 15 20 20 19 41 41 126.7815 116.046 113.9567 117.909 120.1907 121.1526 118.4374 113.0029 108.5939 110.8029 110.5084 107.5794 106.1374 109.5759 110.1989 109.4349 109.3969 111.0307 107.1757 109.5905 109.0863 111.1267 110.2942 109.7931 106.9161 114.4235 111.6197 109.7282 107.8372 107.2025 105.5654 124.16 114.125 121.6555 122.6893 118.7211 118.5568 117.844 123.3948 118.7557 111.5045 111.2858 108.803 108.8584 108.6514 107.6263 122.9967 117.7989 119.2007 111.739 109.8416 107.5822 111.1697 108.5947 107.7565 119.859 121.3072 118.8208 121.448 117.2694 121.2824 111.0124 110.3881 111.9368 107.7562 107.9601 107.6213 110.8001 110.7342 111.6103 107.5752 107.9875 107.9799 119.1818 118.5957 122.2145 118.4768 121.1196 120.4007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 29 29 10 10 10 29 29 29 13 13 9 9 9 9 9 10 10 10 5 5 10 10 5 5 9 9 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 27 27 28 28 2 2 4 4 10 10 15 15 10 10 13 13 2 2 2 30 30 30 31 31 31 3 3 11 11 12 12 12 18 18 18 32 32 32 12 12 12 17 17 17 32 32 32 11 11 33 33 13 13 34 34 1 1 15 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 10 10 10 10 12 12 12 12 12 12 9 9 13 13 5 5 5 5 5 5 9 9 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 14 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 20 20 20 20 20 20 20 4 11 4 11 14 30 31 14 30 31 4 8 11 16 6 21 22 6 21 22 3 8 3 8 2 11 2 11 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 9 27 28 9 27 28 9 27 28 3 4 3 4 3 4 13 15 13 15 3 16 3 16 19 33 19 33 17 18 32 17 18 32 17 18 32 20 34 20 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 1 20 1 20 19 41 19 41 16 41 16 -43.7167 138.3975 157.9034 -19.9825 -129.8546 108.3861 -10.0351 28.9078 -92.8515 148.7272 -0.576 -177.8037 -2.1027 178.6073 16.4146 139.3978 -104.4018 -158.1205 -35.1373 81.0631 -171.689 5.3385 2.9929 -179.9797 -5.9329 171.9563 179.4387 -2.6722 -51.1274 69.2978 -173.0904 -173.0412 -52.6159 64.9959 71.5043 -168.0704 -50.4586 64.8277 -56.017 -173.6486 -56.0844 -176.9291 65.4393 -174.1698 64.9855 -52.6461 -43.1081 -165.9181 77.4172 77.0021 -45.8078 -162.4725 -165.4305 71.7596 -44.9051 -174.0723 8.6226 -49.2373 133.4575 64.0107 -113.2944 178.2304 -2.6323 0.2561 179.3934 2.2495 -178.47 -176.9289 2.3516 178.6167 -2.7128 -2.2535 176.4171 67.6932 -168.4445 -51.4149 -169.1528 -45.2905 71.7391 -52.2157 71.6466 -171.3238 178.4206 -1.4392 -0.8973 179.2429 -173.7214 66.8536 -53.0042 63.1671 -56.2579 -176.1156 -55.2147 -174.6397 65.5025 179.5905 -61.123 59.2065 -56.2158 63.0706 -176.5999 62.67 -178.0435 -57.714 179.6378 0.6858 0.9342 -178.0178 -0.6819 179.9409 179.1723 -0.2049 -178.1515 1.2303 0.8064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.0992999999998 AuxInfo=1/0/N:17,18,6,7,5,8,20,16,15,12,14,19,4,11,9,13,10,1,2,3/E:(1,2)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:41BrNN2C3CCCCC3C3C3CC3CC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s3s4s8;s2s4;s10;s2;s3s11;s12;s11;s13;s14;s14;s1s15;s16s19;s5;s5;s6;s6;s7;s7;s8;s8;s2;s12;s12;s14;s15;s16;s17;s17;s17;s18;s18;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.456285 0.000000 6.055097 4.195315 0.000000 6.568824 2.427472 2.417351 0.000000 7.812722 2.843949 3.799074 1.503968 0.000000 9.078285 4.333155 4.235660 2.530866 1.528253 0.000000 9.259676 5.109592 3.745536 2.871041 2.508719 1.524276 0.000000 8.306499 4.952259 2.427682 2.525089 2.978521 2.503454 1.527051 0.000000 6.838559 3.683944 1.357826 1.392790 2.538956 2.887074 2.532786 1.506033 0.000000 5.302476 1.420000 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7.828990 8.608530 8.950150 7.920577 5.879407 6.723406 3.506945 8.033290 2.196587 6.593548 9.034560 2.779382 1.104870 7.778562 8.943157 6.029815 5.824308 8.465322 7.896173 8.171919 9.601525 9.466162 9.773650 4.690620 3.691353 3.848494 2.524885 5.758076 10.019332 2.616266 3.070549 3.821135 0.000000 8.593410 4.215075 7.661584 5.583669 5.169255 6.486424 7.165352 7.677596 6.849987 5.193346 6.255785 2.796989 7.406149 2.197389 6.501582 8.564010 2.834097 1.107046 7.777287 8.744602 4.976595 4.398771 7.261371 6.470223 6.625258 8.109627 8.158185 8.568422 4.613567 2.951638 2.675520 3.094795 5.897156 9.449042 3.247417 2.604086 3.829248 1.784645 0.000000 8.609322 4.099604 8.105589 5.872722 5.344779 6.659728 7.657902 8.177140 7.277698 5.352960 6.465606 2.794193 7.754513 2.207674 6.596361 8.918963 3.522383 1.106001 7.919566 9.009110 4.784876 4.841965 7.228808 6.592881 7.344032 8.580310 8.846875 8.911563 4.278129 2.444564 3.266365 2.504983 5.849590 9.871007 3.835116 3.813148 4.388128 1.788491 1.790164 0.000000 3.024166 6.243743 4.582331 6.186398 7.694396 8.495218 8.338264 6.998015 5.780476 5.415109 3.960503 7.543345 3.463692 7.908362 3.450996 2.173540 7.263058 9.433230 2.191304 1.093502 7.967167 8.228030 8.380643 9.561691 8.611149 9.167515 7.007254 7.090661 5.971039 8.388086 7.705754 7.820262 4.333222 2.529738 7.734856 7.659810 6.160358 9.871154 9.745598 10.019257 0.000000 0.3283216 0.1608463 0.1123615 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= 239 239 239 239 239 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13041 NPrTT= 65088 LenC2= 11830 LenP2D= 37707. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 243 RedAO= T EigKep= 5.01D-04 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 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= 238 238 238 238 238 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -781.816554042219 -781.933252610282 -0.116698568063 -782.167301916169 -0.234049305886 -782.137795049371 0.029506866797 -782.205245111894 -0.067450062523 -782.206745796633 -0.001500684739 -782.206929798019 -0.000184001386 -782.206971517011 -0.000041718993 -782.206973517132 -0.000002000120 -782.206973753612 -0.000000236481 -782.206973787762 -0.000000034149 -782.206973790417 -0.000000002656 -782.206973790540 -0.000000000122 -782.206973790554 -0.000000000015 -782.206973790569 -0.000000000015 -782.206973791 15 7.708034415505e+02 -4.834306028819e+03 1.769968160931e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=446919932. IVT= 199181 IEndB= 199181 NGot= 4160749568 MDV= 3721092907 LenX= 3721092907 LenY= 3721033417 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.65330410e+00 -7.37414014e-01 2.46099139e-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 35 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016418919 -0.021680589 0.002133882 -0.024860188 0.030100444 -0.005811231 0.014173096 0.033892552 -0.005681402 0.011543249 -0.013964020 -0.003513697 0.014989063 0.045929867 0.009038627 -0.003202925 0.015560253 -0.000195917 0.003606303 0.004043412 0.002161860 0.002568687 0.002109080 -0.004478973 -0.017905615 0.021359342 -0.006343735 0.034866722 -0.037538213 0.014397583 -0.008976061 -0.019231297 0.004964727 0.015824438 -0.050881393 -0.008046715 0.004329100 0.001097014 0.001267366 -0.009492004 -0.018557954 0.003397146 -0.012190984 -0.014571319 0.001092400 -0.033903307 0.002910761 -0.004116258 -0.002407598 -0.002724862 -0.000650196 0.000147786 0.003560293 0.003466967 0.023385496 -0.002082938 0.003485884 -0.012021031 0.026219119 -0.006021366 -0.000102836 -0.015202675 -0.004313599 0.002748577 -0.010834010 0.000386777 -0.000759701 0.003676508 0.006514121 0.006492791 -0.002741186 0.000093571 0.001336258 -0.002437570 -0.007141979 0.003115777 0.006601774 -0.001063559 -0.006487507 0.002961085 -0.001531452 -0.001965560 0.005294006 0.005204074 -0.003495136 -0.004873906 0.001868464 0.010292542 0.005445566 0.000694341 0.001690233 0.013319099 0.002918125 -0.002840553 -0.006654175 0.007835530 0.003312840 -0.004729406 0.000067166 0.001674369 0.004700796 -0.000606495 0.001443619 -0.006062575 -0.001946062 0.001897480 0.004425734 -0.006360429 -0.006682375 0.002038883 -0.000783647 0.000633039 -0.005491575 -0.001571652 0.003478520 0.003753680 -0.006093091 0.005357860 0.001705668 0.005762812 -0.005195548 -0.000445275 -0.000479967 0.050881393 0.012378867 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -782.255782220608 -782.255808878443 -0.000026657834 -782.255808801516 0.000000076927 -782.255808915490 -0.000000113974 -782.255808947465 -0.000000031975 -782.255808950174 -0.000000002708 -782.255808950483 -0.000000000310 -782.255808950512 -0.000000000029 -782.255808950507 0.000000000005 -782.255808951 9 7.693052734678e+02 -4.779944520091e+03 1.743662005820e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=446919932. IVT= 199181 IEndB= 199181 NGot= 4160749568 MDV= 3721092907 LenX= 3721092907 LenY= 3721033417 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.020109 -13.977223 -9.961768 -9.958972 -9.939735 -9.937092 -9.936544 -9.924877 -9.922325 -9.920391 -9.918302 -9.912720 -9.909353 -9.902398 -9.895454 -9.894892 -9.892489 -9.890481 -9.890288 -0.869804 -0.849359 -0.792674 -0.753329 -0.747189 -0.731916 -0.707470 -0.685713 -0.671324 -0.653447 -0.626258 -0.623179 -0.591242 -0.567078 -0.550028 -0.540140 -0.525200 -0.512108 -0.483740 -0.463669 -0.452345 -0.434448 -0.425343 -0.414982 -0.408346 -0.404908 -0.397004 -0.391984 -0.383432 -0.381910 -0.370556 -0.364369 -0.351955 -0.347814 -0.345329 -0.339538 -0.336768 -0.329737 -0.324753 -0.309618 -0.305832 -0.304792 -0.296716 -0.291401 -0.280969 -0.280214 -0.275753 -0.254794 -0.253693 -0.227344 -0.211391 -0.193780 -0.178080 -0.076271 -0.046138 -0.044997 -0.014999 0.028247 0.034823 0.053769 0.056064 0.062720 0.070284 0.080147 0.093039 0.105291 0.107859 0.108411 0.113799 0.115958 0.126618 0.130185 0.138687 0.141796 0.148384 0.150826 0.154014 0.159630 0.161443 0.166147 0.168655 0.171467 0.177885 0.187079 0.189013 0.191645 0.195924 0.199207 0.201319 0.212478 0.214452 0.228307 0.231691 0.239912 0.240877 0.250232 0.259255 0.259913 0.264846 0.271090 0.278262 0.282507 0.287744 0.296644 0.298441 0.305806 0.309967 0.312189 0.318284 0.324081 0.333544 0.337837 0.342280 0.348214 0.360813 0.362088 0.365320 0.367220 0.372903 0.379498 0.381695 0.388178 0.390181 0.393414 0.401238 0.412101 0.415742 0.422826 0.428777 0.438186 0.441879 0.443984 0.453322 0.458957 0.465538 0.469963 0.484978 0.491387 0.494390 0.506353 0.510704 0.519974 0.530914 0.543847 0.558424 0.567828 0.571858 0.582745 0.608991 0.621878 0.630692 0.652804 0.654804 0.694256 0.705967 0.723313 0.731259 0.748405 0.775879 0.802838 0.820300 0.831676 0.862046 0.869522 0.892427 0.912946 0.924120 0.940275 0.954343 0.955542 0.961955 0.971562 0.978853 0.999467 1.017105 1.029076 1.036492 1.055239 1.057915 1.076068 1.087397 1.098032 1.120842 1.130337 1.133263 1.142267 1.154410 1.172266 1.175623 1.192727 1.201950 1.223492 1.243107 1.262109 1.268538 1.291408 1.314016 1.335770 1.363718 1.432609 1.453162 1.456444 1.506804 1.531142 7.673635 22.302525 22.471890 22.490778 22.553119 22.564631 22.597735 22.615329 22.629311 22.632127 22.639051 22.657211 22.681933 22.695599 22.703520 22.717258 22.781471 22.805352 31.529213 31.595578 22.046640 22.045067 15.956730 15.955135 15.958451 15.953185 15.954759 15.952501 15.953378 15.959484 15.954776 15.953645 15.953941 15.956616 15.957092 15.957831 15.958172 15.956908 15.956198 1.750423 1.847779 1.331413 1.352807 1.260951 1.209682 1.576140 1.500536 1.575827 1.544100 1.460248 1.443342 1.482653 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-0.43408 -0.04712 -0.06819 0.08226 0.01801 0.01098 0.00161 0.00462 0.00211 0.00126 0.00645 -0.00071 -0.00023 0.00326 0.00021 -0.00224 -0.00201 0.00207 -0.00580 0.01707 0.00445 0.00014 -0.00077 0.00004 0.00062 0.00340 0.00057 -0.00001 -0.00083 0.00001 -0.00077 -0.00059 -0.00003 0.00180 0.00011 0.00183 0.00005 -0.00011 0.00019 0.00018 0.00006 0.00033 0.00064 -0.00091 -0.00698 -0.00391 -0.00476 -0.00086 0.00407 0.00721 0.00285 0.00829 -0.00022 0.00182 -0.00300 0.00612 -0.00459 -0.00380 0.00335 -0.01100 -0.02343 0.00126 0.04175 -0.02447 -0.00902 0.03633 0.03523 -0.06056 0.00619 0.07777 -0.02897 -0.03969 0.01874 -0.01835 -0.05972 0.05707 -0.02106 0.00886 -0.01972 0.14785 -0.02076 -0.03801 -0.01388 0.01422 -0.00763 0.00508 0.03393 0.03203 0.03245 0.00554 -0.02495 0.00192 0.00023 -0.01982 0.00092 -0.00231 -0.11308 -0.06276 0.00788 0.15153 -0.00409 0.08925 0.01122 -0.22631 -0.07338 0.12323 -0.02545 -0.13545 -0.03908 -0.21672 0.06604 0.03769 -0.20960 -0.04715 -0.61350 0.16151 -0.17181 -0.15763 -0.06513 0.27203 0.02381 -0.08993 -0.15074 -0.12538 0.13793 -0.13111 -0.46850 0.05989 0.20583 0.53121 -0.69351 -0.44818 0.17233 0.32539 0.05230 -0.82045 -0.04777 0.01998 -0.11493 -0.44258 0.15264 -0.14789 0.44815 0.02727 0.18541 -0.00749 0.08089 -0.17674 -0.41136 -0.21956 0.45120 1.11391 0.12815 0.16159 -0.07376 -0.05895 -1.24634 -0.53074 -0.45005 -0.34575 1.21699 0.29361 -0.79188 1.25855 0.74691 -0.38143 -0.01688 -0.03458 -0.76250 0.06010 0.10957 -0.93637 -0.39676 -0.57805 -0.39975 -0.48117 0.19109 0.04520 0.27003 0.55070 -0.00126 0.22954 0.02829 0.86830 0.41443 -0.04384 -0.57918 -0.48259 1.69525 0.26939 -0.06503 -0.60011 1.63721 1.32129 0.46236 0.92894 -1.35753 -0.89565 -1.45447 -1.12684 0.25302 0.23651 0.51935 -0.28729 -0.27050 0.33144 0.59332 0.09410 -0.35011 -0.10820 -1.19685 -0.55369 0.24050 -1.04719 0.29067 0.24812 0.47545 0.17344 -0.07626 0.99561 -0.12981 -0.00893 -0.14073 0.24934 0.05502 0.13175 -0.33056 0.20693 -0.07888 -1.88633 -0.63429 -2.63130 -0.70155 -1.22988 0.16887 0.42936 0.37910 0.54799 0.70978 -0.44412 -1.05114 2.08823 1.08067 1.30798 0.28806 -0.11587 -0.88710 -0.08742 -0.11380 -0.01664 -0.06551 -0.02117 -0.02119 -0.06497 0.00737 0.00442 -0.03759 -0.00325 0.03539 0.04804 0.01773 0.07483 -0.09235 0.01278 0.00134 -0.04402 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.21373 0.78567 1.23101 1.07793 1.35181 0.42599 0.30441 0.55646 0.02733 0.01588 0.02264 1.15908 0.83125 0.80954 0.74993 0.98600 0.99111 1.14158 0.17873 0.19315 0.39343 1.15973 0.83027 0.87982 0.78529 0.97203 1.06953 0.89271 -0.05096 0.18930 0.28736 1.17431 0.81381 0.74287 0.44335 0.89499 0.88697 0.82099 -0.06067 -0.05732 0.20199 1.17424 0.81415 0.72077 0.65841 0.86756 0.89631 0.91531 0.14061 0.07831 0.21207 1.17428 0.81422 0.71971 0.65121 0.91476 0.85572 0.88825 0.20621 0.07038 0.14075 1.17429 0.81427 0.72199 0.62848 0.86593 0.90954 0.88412 0.09366 0.18128 0.13746 1.17425 0.81415 0.72441 0.63588 0.87118 0.87915 0.92958 0.05923 0.15523 0.22379 1.17445 0.81381 0.76427 0.44315 0.87484 0.91078 0.75576 0.04107 0.08815 0.22908 1.17438 0.81381 0.75946 0.35133 0.91433 0.86680 0.78546 -0.10005 0.00250 0.18025 1.17429 0.81378 0.74736 0.46673 0.90502 0.90841 0.81068 -0.09790 -0.21734 0.20806 1.17435 0.81418 0.73268 0.64141 0.81000 0.88753 0.92625 0.07599 0.05727 0.19295 1.17436 0.81380 0.76433 0.39351 0.92305 0.87254 0.79177 -0.02436 0.20362 0.20350 1.17436 0.81414 0.72344 0.56318 0.86622 0.85200 0.88293 0.06515 0.06791 0.09964 1.17432 0.81394 0.74760 0.54200 0.90527 0.92914 0.79842 -0.00487 0.12360 0.24533 1.17440 0.81398 0.75719 0.54509 0.91416 0.93307 0.75933 0.07598 0.11347 0.22933 1.17425 0.81431 0.72390 0.69733 0.90675 0.92106 0.87586 0.19552 0.22401 0.15519 1.17426 0.81432 0.72462 0.69531 0.87144 0.91316 0.91773 0.14560 0.21573 0.22385 1.17452 0.81393 0.74276 0.72159 0.88777 0.80340 0.83218 0.03274 0.03150 0.25621 1.17439 0.81407 0.75469 0.54093 0.95012 0.88768 0.77836 0.15292 -0.06777 0.21571 0.51333 0.25311 0.51450 0.28118 0.51306 0.27934 0.51486 0.27912 0.51392 0.28462 0.51514 0.27087 0.51026 0.24657 0.50995 0.25898 0.50146 0.20980 0.51636 0.27585 0.51515 0.27426 0.51598 0.28996 0.51537 0.26834 0.51140 0.22038 0.51073 0.26997 0.50935 0.28230 0.51167 0.25313 0.51022 0.26772 0.50957 0.28227 0.51101 0.27330 0.51230 0.23605 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 Br N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.012870 -0.433798 -0.015078 0.138711 -0.477744 -0.435502 -0.411023 -0.466862 -0.095370 0.251733 0.280909 -0.312621 -0.116122 -0.108968 -0.274768 -0.316005 -0.688200 -0.696021 -0.296585 -0.201106 0.233563 0.204317 0.207603 0.206024 0.201455 0.213993 0.243171 0.231072 0.288741 0.207784 0.210584 0.194065 0.216292 0.268226 0.219303 0.208344 0.235192 0.222060 0.208165 0.215688 0.251648 0.00000 1.72978096e+00 -6.13619306e-01 1.66773174e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3967 -1.5597 0.4239 4.6843 -126.8999 -125.7793 -132.0577 -4.8247 0.9064 -0.6487 1.3458 2.4664 -3.8121 -4.8247 0.9064 -0.6487 65.0915 88.9082 -8.5716 53.2451 62.4772 -12.9875 28.1151 34.8517 4.6879 0.1688 -5437.4660 -4540.5819 -423.0619 -513.7835 86.7268 -376.3348 18.5747 29.0322 11.7327 -1704.1963 -1017.4232 -849.4801 -3.0817 6.6683 -141.4467 0 -782.255809 4.793E-9 1.487E-5 1.0005382,1.833674,-2.8342122,-3.5870224,0.6739068,-0.4822906 C01 [X(C17H21Br1N2)] 1.729781 -0.6136193 0.1667732 @ 0.000001898 0.000002503 0.000006725 0.000047787 -0.000031056 -0.000023382 -0.000005644 -0.000033553 0.000020760 0.000011623 -0.000009076 -0.000008404 -0.000000976 0.000004229 -0.000005445 -0.000011274 0.000037928 -0.000018682 0.000011449 -0.000028458 0.000014352 -0.000000206 0.000003152 0.000012099 -0.000012234 0.000007361 -0.000015704 -0.000015751 0.000022754 -0.000009520 0.000022112 -0.000055146 0.000018271 -0.000027203 0.000025073 0.000027602 0.000001342 0.000075040 -0.000008930 -0.000016160 -0.000036928 -0.000026062 -0.000006382 0.000017653 0.000000071 0.000001360 -0.000005747 0.000008604 0.000001265 0.000004477 0.000013250 -0.000004117 0.000010292 0.000004151 -0.000004188 -0.000018696 0.000011674 0.000002516 0.000009979 0.000001194 0.000004225 -0.000003374 0.000000207 -0.000001825 -0.000000592 0.000004375 0.000006207 -0.000005415 -0.000003356 0.000007095 -0.000005402 -0.000007501 -0.000001435 0.000004323 -0.000005094 -0.000002500 0.000006735 -0.000003089 0.000001893 -0.000003815 -0.000007944 -0.000006279 0.000004923 -0.000010942 -0.000012121 0.000009909 0.000004432 0.000007986 -0.000005859 -0.000003656 -0.000000288 0.000000135 -0.000002282 0.000000861 0.000007139 0.000005408 0.000008536 -0.000002646 0.000001085 -0.000006971 -0.000000650 0.000006023 0.000000855 -0.000003027 0.000001118 -0.000005329 -0.000002025 -0.000002530 -0.000000362 0.000000932 0.000003246 0.000002195 -0.000004212 -0.000003611 0.000001033 0.000001677 -0.000004187 0.000001534 -0.000003100 -0.000001594 -0.000002526 0.000002562 0.000007266 312.0992999999998 AuxInfo=1/0/N:17,18,6,7,5,8,20,16,15,12,14,19,4,11,9,13,10,1,2,3/E:(1,2)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:41BrNN2C3CCCCC3C3C3CC3CC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s3s4s8;s2s4;s10;s2;s3s11;s12;s11;s13;s14;s14;s1s15;s16s19;s5;s5;s6;s6;s7;s7;s8;s8;s2;s12;s12;s14;s15;s16;s17;s17;s17;s18;s18;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000036933 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H21BrN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.0992999999998 0 1 AuxInfo=1/0/N:17,18,6,7,5,8,20,16,15,12,14,19,4,11,9,13,10,1,2,3/E:(1,2)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:41BrNN2C3CCCCC3C3C3CC3CC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s3s4s8;s2s4;s10;s2;s3s11;s12;s11;s13;s14;s14;s1s15;s16s19;s5;s5;s6;s6;s7;s7;s8;s8;s2;s12;s12;s14;s15;s16;s17;s17;s17;s18;s18;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4637.inp" -scrdir="/scratch/" chk=000036933-Freq.chk nprocshared=8 mem=31GB #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 000036933 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 79 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000158 0.000058 0.110448 0.027003 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.499730e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1484.7214387218 243 559 243 72 72 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 41 41 41 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 0 312.0992999999998 AuxInfo=1/0/N:17,18,6,7,5,8,20,16,15,12,14,19,4,11,9,13,10,1,2,3/E:(1,2)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:41BrNN2C3CCCCC3C3C3CC3CC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s3s4s8;s2s4;s10;s2;s3s11;s12;s11;s13;s14;s14;s1s15;s16s19;s5;s5;s6;s6;s7;s7;s8;s8;s2;s12;s12;s14;s15;s16;s17;s17;s17;s18;s18;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.589435 0.000000 6.171065 4.281165 0.000000 6.712809 2.476489 2.469735 0.000000 8.019345 2.974073 3.840363 1.528208 0.000000 9.207680 4.457017 4.203953 2.561715 1.543745 0.000000 9.452160 5.239489 3.786235 2.930611 2.521511 1.542469 0.000000 8.433727 5.064015 2.419294 2.589323 3.011267 2.520216 1.541885 0.000000 6.956961 3.765131 1.355078 1.439637 2.573075 2.885973 2.578651 1.525445 0.000000 5.453917 1.400689 2.880942 1.421432 2.569704 3.863374 4.349549 3.873473 2.458040 0.000000 4.263853 2.457841 2.484603 2.473485 3.887549 4.983045 5.206318 4.326984 2.803547 1.455780 0.000000 6.715190 1.478482 5.319036 3.179677 3.085424 4.605055 5.446693 5.638496 4.567025 2.574449 3.769134 0.000000 4.791749 3.760515 1.381848 2.810428 4.329966 5.059057 4.922249 3.703997 2.344924 2.484594 1.445200 4.988764 0.000000 6.547072 2.506283 6.447075 4.572210 4.621590 6.140927 6.905821 7.035907 5.879094 3.708903 4.558574 1.553089 5.889409 0.000000 2.914707 2.918337 3.763640 3.811498 5.108606 6.315418 6.622621 5.754245 4.233177 2.543505 1.433044 4.201562 2.476867 4.543492 0.000000 4.234843 4.938778 2.410048 4.242640 5.759523 6.423561 6.179846 4.824484 3.644059 3.796644 2.482159 6.217480 1.432601 6.931867 2.833999 0.000000 5.907127 3.093957 6.283232 4.867410 5.268626 6.783600 7.248959 7.171680 5.945729 3.913189 4.387382 2.565597 5.611744 1.546346 4.196816 6.472122 0.000000 8.022519 3.846009 7.709691 5.640306 5.332183 6.738507 7.556745 7.954008 6.980777 5.026498 6.019976 2.536379 7.296626 1.546258 6.085966 8.400110 2.551287 0.000000 1.968772 4.310323 4.203471 4.918015 6.320529 7.402918 7.549878 6.478488 5.019770 3.801552 2.446613 5.583047 2.823330 5.823033 1.393982 2.424177 5.289560 7.361768 0.000000 2.930921 5.175864 3.700864 5.120655 6.622402 7.475937 7.386596 6.113131 4.811426 4.321686 2.867163 6.481920 2.467782 6.924232 2.467772 1.396462 6.357636 8.447643 1.424586 0.000000 7.973195 2.672840 4.520304 2.154255 1.107345 2.192524 3.489336 3.958120 3.379426 2.709227 4.093262 2.748531 4.780829 4.282695 5.132216 6.178844 5.206942 4.954951 6.414817 6.887236 0.000000 8.406441 3.214291 4.453127 2.184160 1.109432 2.156047 2.827463 3.549882 3.204423 3.037436 4.388507 2.848164 4.911801 4.267214 5.526599 6.334462 4.859002 4.754122 6.778160 7.151618 1.771995 0.000000 9.188703 4.732746 4.223471 2.897464 2.189425 1.108484 2.177988 2.720596 3.064053 4.088795 5.067238 5.124802 5.059894 6.677110 6.374095 6.345008 7.384001 7.380772 7.385996 7.398111 2.490855 3.077085 0.000000 10.131174 5.074000 5.295460 3.503961 2.178151 1.106538 2.197422 3.492371 3.962603 4.713808 5.945211 4.943674 6.125718 6.437220 7.226109 7.507218 7.215913 6.793785 8.379011 8.528257 2.557171 2.418941 1.782578 0.000000 9.603796 5.294517 4.167387 3.169727 2.716107 2.174198 1.108796 2.189242 2.983319 4.502158 5.410908 5.271505 5.222284 6.623663 6.780775 6.490422 6.855408 7.152967 7.746117 7.648679 3.766508 2.573228 3.089748 2.559159 0.000000 10.446497 6.300145 4.588324 3.992916 3.493729 2.198234 1.106004 2.180732 3.506843 5.413926 6.221636 6.485785 5.819454 7.957987 7.648114 6.995254 8.336403 8.537662 8.520984 8.261216 4.355627 3.785387 2.567770 2.511033 1.779417 0.000000 8.678611 5.763019 2.604633 3.353564 3.906237 3.485567 2.203663 1.105656 2.140730 4.515603 4.766463 6.303003 3.941179 7.599208 6.145392 4.871690 7.534729 8.516016 6.726247 6.208081 4.922383 4.244839 3.790474 4.359244 2.468718 2.621035 0.000000 8.712626 5.636574 2.701382 3.233484 3.638111 2.908721 2.181786 1.108533 2.134491 4.429357 4.746667 6.358726 3.986673 7.794807 6.139679 4.955628 8.009344 8.764460 6.755846 6.274069 4.411775 4.368789 2.679169 3.860410 3.087548 2.424959 1.763264 0.000000 4.905226 1.021210 4.800377 3.339829 3.937016 5.375071 6.182072 5.889335 4.506916 2.064208 2.601104 2.110665 4.021763 2.581017 2.548039 4.990804 3.115767 4.027879 3.894345 4.960500 3.519270 4.227538 5.532941 6.001772 6.285726 7.232021 6.575258 6.375908 0.000000 7.552481 2.146834 5.924770 3.587419 3.054956 4.434999 5.521260 5.930573 5.023889 3.233945 4.543881 1.109810 5.718046 2.181290 5.038205 6.999496 3.507462 2.646965 6.431597 7.317429 2.408427 2.864937 4.895162 4.575214 5.426942 6.473675 6.713658 6.567208 2.703337 0.000000 7.192098 2.111514 5.046831 2.910911 2.732274 4.194476 4.815970 5.108664 4.190305 2.680951 3.914477 1.104498 4.926655 2.174671 4.572544 6.211814 2.731681 2.857019 5.905173 6.639571 2.773029 2.173657 4.911584 4.510618 4.461504 5.856805 5.663155 5.960301 2.947996 1.787162 0.000000 6.147198 2.666245 6.820167 5.043622 5.174478 6.687380 7.568537 7.605182 6.357272 3.998091 4.690357 2.166982 6.109043 1.113202 4.424698 7.049288 2.174446 2.163337 5.653049 6.878214 4.661798 5.013588 7.071684 7.019312 7.414712 8.617423 8.236811 8.257261 2.329073 2.566040 3.073457 0.000000 2.980140 2.633432 4.679662 4.222538 5.306072 6.653942 7.134022 6.452806 4.932744 2.817459 2.209398 3.757198 3.481143 3.808930 1.094462 3.927241 3.537430 5.347307 2.147554 3.445310 5.158129 5.620706 6.764276 7.458795 7.228171 8.193071 6.916257 6.897014 1.969636 4.578773 4.317712 3.521188 0.000000 5.106276 5.885201 2.590567 4.834953 6.312366 6.758075 6.314020 4.841500 3.941235 4.647528 3.457583 7.127847 2.164652 7.919306 3.927685 1.094107 7.442362 9.354682 3.431290 2.175753 6.834358 6.908417 6.635197 7.859082 6.668918 7.003914 4.719694 4.844057 6.016415 7.880654 7.028750 8.090681 5.021048 0.000000 6.027102 4.043620 7.259567 5.948147 6.354627 7.875273 8.352077 8.256917 7.005395 4.922101 5.249776 3.527592 6.486152 2.199573 4.816388 7.209061 1.105157 2.838241 5.760546 6.918160 6.234562 5.934365 8.461972 8.281591 7.939292 9.438244 8.592632 9.087444 3.868327 4.355804 3.781797 2.492888 4.033686 8.200298 0.000000 6.631951 3.591389 6.272657 4.870730 5.187169 6.622155 6.920602 6.935071 5.854979 4.177906 4.736558 2.875255 5.787216 2.192969 4.785234 6.702646 1.106930 2.774098 5.848130 6.749478 5.312990 4.591907 7.355555 7.004325 6.376959 7.980843 7.189502 7.869388 3.875201 3.806732 2.597872 3.098359 4.319512 7.583006 1.786847 0.000000 4.896699 2.754545 5.512130 4.435550 5.141804 6.639974 7.015509 6.711586 5.373065 3.323350 3.492872 2.788515 4.699572 2.211266 3.173377 5.449298 1.105235 3.523979 4.205463 5.267928 5.151784 4.915643 7.146597 7.227303 6.718720 8.120098 7.039454 7.491318 2.666034 3.844561 2.988043 2.573480 2.594417 6.438302 1.787793 1.785374 0.000000 8.195517 4.679790 8.555001 6.611083 6.403868 7.828990 8.608530 8.950150 7.920578 5.879407 6.723407 3.506945 8.033290 2.196587 6.593549 9.034560 2.779382 1.104870 7.778562 8.943156 6.029815 5.824308 8.465323 7.896173 8.171920 9.601526 9.466163 9.773651 4.690619 3.691353 3.848494 2.524885 5.758076 10.019332 2.616266 3.070549 3.821135 0.000000 8.593409 4.215075 7.661583 5.583669 5.169255 6.486423 7.165352 7.677595 6.849987 5.193345 6.255785 2.796988 7.406148 2.197388 6.501581 8.564010 2.834097 1.107046 7.777287 8.744601 4.976594 4.398771 7.261371 6.470223 6.625258 8.109627 8.158185 8.568422 4.613566 2.951637 2.675519 3.094794 5.897156 9.449041 3.247417 2.604085 3.829247 1.784645 0.000000 8.609321 4.099604 8.105589 5.872722 5.344778 6.659728 7.657902 8.177140 7.277699 5.352959 6.465606 2.794193 7.754512 2.207674 6.596360 8.918962 3.522382 1.106001 7.919566 9.009109 4.784876 4.841964 7.228808 6.592881 7.344032 8.580310 8.846875 8.911563 4.278128 2.444564 3.266364 2.504982 5.849589 9.871007 3.835116 3.813148 4.388127 1.788491 1.790164 0.000000 3.024166 6.243743 4.582331 6.186398 7.694396 8.495217 8.338264 6.998015 5.780476 5.415109 3.960503 7.543344 3.463693 7.908361 3.450995 2.173539 7.263058 9.433229 2.191304 1.093502 7.967166 8.228029 8.380643 9.561691 8.611149 9.167515 7.007253 7.090661 5.971039 8.388086 7.705753 7.820262 4.333221 2.529738 7.734856 7.659810 6.160358 9.871153 9.745597 10.019257 0.000000 C17H21BrN2 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 0 312.0992999999998 AuxInfo=1/0/N:17,18,6,7,5,8,20,16,15,12,14,19,4,11,9,13,10,1,2,3/E:(1,2)/CRV:7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,20.2/rA:41BrNN2C3CCCCC3C3C3CC3CC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s7;s3s4s8;s2s4;s10;s2;s3s11;s12;s11;s13;s14;s14;s1s15;s16s19;s5;s5;s6;s6;s7;s7;s8;s8;s2;s12;s12;s14;s15;s16;s17;s17;s17;s18;s18;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3283216 0.1608463 0.1123615 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= 13041 NPrTT= 65088 LenC2= 11830 LenP2D= 37707. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 243 RedAO= T EigKep= 5.01D-04 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 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= 238 238 238 238 238 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -781.902965471110 -782.001962473795 -0.098997002685 -782.216194557989 -0.214232084194 -782.189520613801 0.026673944188 -782.254026197382 -0.064505583581 -782.255601388107 -0.001575190725 -782.255790290110 -0.000188902003 -782.255848974111 -0.000058684001 -782.255851137748 -0.000002163637 -782.255851529214 -0.000000391466 -782.255851573270 -0.000000044056 -782.255851576275 -0.000000003005 -782.255851576551 -0.000000000276 -782.255851576599 -0.000000000048 -782.255851576589 0.000000000010 -782.255851577 15 7.693052619338e+02 -4.779944591933e+03 1.743662039701e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=446920336. IVT= 199585 IEndB= 199585 NGot= 4160749568 MDV= 3721092503 LenX= 3721092503 LenY= 3721033013 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 4160748911 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=446732962. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 124 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 6.56D+02 1.57D+01. AX will form 124 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 2.03D+02 2.36D+00. 123 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 9.63D-01 1.40D-01. 123 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 7.35D-04 2.43D-03. 69 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 9.30D-08 2.20D-05. 7 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 1.19D-11 2.15D-07. 2 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 3.01D-15 4.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 571 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.925 -6.802 239.442 -2.550 -20.161 123.303 556.556 -17.430 452.084 3.662 -69.527 217.200 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2938.100S Thu May 4 19:06:45 2017 -14.02010 -13.97722 -9.96177 -9.95899 -9.93973 -9.93709 -9.93654 -9.92489 -9.92233 -9.92039 -9.91830 -9.91273 -9.90936 -9.90239 -9.89545 -9.89489 -9.89249 -9.89048 -9.89029 -0.86980 -0.84936 -0.79268 -0.75333 -0.74719 -0.73191 -0.70747 -0.68571 -0.67132 -0.65345 -0.62626 -0.62318 -0.59124 -0.56708 -0.55003 -0.54014 -0.52520 -0.51211 -0.48374 -0.46367 -0.45235 -0.43445 -0.42534 -0.41498 -0.40834 -0.40491 -0.39700 -0.39198 -0.38343 -0.38191 -0.37055 -0.36437 -0.35195 -0.34781 -0.34533 -0.33954 -0.33677 -0.32974 -0.32475 -0.30962 -0.30583 -0.30479 -0.29672 -0.29140 -0.28097 -0.28021 -0.27575 -0.25480 -0.25370 -0.22734 -0.21139 -0.19378 -0.17808 -0.07627 -0.04614 -0.04500 -0.01500 0.02823 0.03482 0.05376 0.05604 0.06270 0.07028 0.08014 0.09303 0.10529 0.10786 0.10841 0.11380 0.11595 0.12663 0.13019 0.13869 0.14180 0.14839 0.15083 0.15401 0.15964 0.16145 0.16615 0.16864 0.17147 0.17788 0.18707 0.18902 0.19164 0.19592 0.19922 0.20132 0.21249 0.21446 0.22830 0.23168 0.23990 0.24088 0.25023 0.25925 0.25988 0.26484 0.27110 0.27825 0.28250 0.28775 0.29662 0.29843 0.30580 0.30996 0.31217 0.31832 0.32408 0.33354 0.33783 0.34230 0.34824 0.36082 0.36209 0.36532 0.36723 0.37290 0.37951 0.38172 0.38815 0.39020 0.39342 0.40124 0.41212 0.41575 0.42282 0.42877 0.43819 0.44189 0.44399 0.45331 0.45893 0.46556 0.46996 0.48497 0.49139 0.49443 0.50632 0.51070 0.51998 0.53091 0.54383 0.55842 0.56783 0.57186 0.58274 0.60898 0.62187 0.63070 0.65280 0.65481 0.69427 0.70598 0.72330 0.73124 0.74840 0.77586 0.80282 0.82032 0.83168 0.86206 0.86952 0.89241 0.91294 0.92412 0.94028 0.95433 0.95554 0.96196 0.97155 0.97885 0.99946 1.01711 1.02908 1.03649 1.05524 1.05791 1.07605 1.08740 1.09801 1.12082 1.13034 1.13326 1.14225 1.15439 1.17223 1.17560 1.19271 1.20191 1.22349 1.24310 1.26210 1.26853 1.29136 1.31403 1.33579 1.36372 1.43262 1.45315 1.45644 1.50680 1.53112 7.67363 22.30252 22.47189 22.49078 22.55312 22.56463 22.59774 22.61533 22.62932 22.63213 22.63905 22.65722 22.68194 22.69560 22.70352 22.71726 22.78147 22.80534 31.52922 31.59558 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 Br N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.012877 -0.433786 -0.015181 0.138474 -0.477623 -0.435266 -0.411249 -0.466779 -0.095255 0.251704 0.280610 -0.312588 -0.115992 -0.108873 -0.274566 -0.316019 -0.688240 -0.695978 -0.296582 -0.201091 0.233555 0.204335 0.207550 0.205989 0.201505 0.214016 0.243172 0.231048 0.288724 0.207769 0.210583 0.194060 0.216254 0.268250 0.219298 0.208342 0.235205 0.222031 0.208140 0.215682 0.251650 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 Br N N C C C C C C C C C C C C C C C C C -0.012877 -0.145062 -0.015181 0.138474 -0.039732 -0.021727 0.004272 0.007441 -0.095255 0.251704 0.280610 0.105764 -0.115992 0.085187 -0.058312 -0.047769 -0.025396 -0.050125 -0.296582 0.050560 0.00000 1.17714057e+00 1.40378216e+00 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