Gaussian 09 GINC-KIMIK2069 CBGUSER 000266368 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 508.08359999999965 0 1 AuxInfo=1/0/N:15,16,13,14,21,23,22,24,25,27,26,28,19,20,17,18,29,30,9,10,11,12,1,2,7,8,3,4,5,6/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,26.2,29.2,30.2/rA:46BrBrNNN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s4;;s9;s3s5s9;s4s6s10;s9;s10;s13;s14s15;;;s7s17;s8s18;s17;s18;s17;s18;s21;s22;s23;s24;s1s25s27;s2s26s28;s13;s14;s15;s16;s3;s4;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27729.inp" -scrdir="/scratch/" chk=000266368.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266368 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 79 79 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 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 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 3 3 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 3 4 4 4 5 5 6 7 8 9 9 9 10 10 13 13 14 14 15 15 16 17 17 17 18 18 18 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 7 11 35 8 12 36 6 11 12 19 20 10 11 13 12 14 15 31 16 32 16 33 34 19 21 23 20 22 24 37 38 25 39 26 40 27 41 28 42 29 43 30 44 29 45 30 46 1.9114 1.9114 1.3733 1.4356 1.0396 1.3734 1.4356 1.0396 1.3155 1.3574 1.3574 1.307 1.307 1.4259 1.4494 1.4227 1.4494 1.4227 1.3772 1.0938 1.3772 1.0938 1.4186 1.0904 1.0904 1.4767 1.4071 1.4054 1.4766 1.4071 1.4054 1.1004 1.1004 1.3963 1.0898 1.3963 1.0898 1.3973 1.0928 1.3973 1.0928 1.3973 1.0911 1.3973 1.0911 1.3961 1.0913 1.3961 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 11 8 8 12 6 5 3 4 10 10 11 9 9 12 3 3 5 4 4 6 9 9 15 10 10 16 13 13 16 14 14 15 19 19 21 20 20 22 7 7 17 8 8 18 17 17 25 18 18 26 17 17 27 18 18 28 21 21 29 22 22 30 23 23 29 24 24 30 1 1 25 2 2 26 3 3 3 4 4 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 11 35 35 12 36 36 11 12 19 20 11 13 13 12 14 14 5 9 9 6 10 10 15 31 31 16 32 32 16 33 33 15 34 34 21 23 23 22 24 24 17 37 37 18 38 38 25 39 39 26 40 40 27 41 41 28 42 42 29 43 43 30 44 44 29 45 45 30 46 46 25 27 27 26 28 28 115.3567 118.9281 113.0601 115.3516 118.9257 113.0581 121.3884 121.3884 119.2377 119.2377 116.7374 119.1593 124.1002 116.7379 119.1602 124.0987 113.6458 124.3157 121.8383 113.6495 124.3117 121.8385 120.4055 119.3031 120.2914 120.4052 119.3023 120.2925 120.4095 120.5061 119.0843 120.4092 120.5064 119.0843 118.5891 121.7408 119.6683 118.5864 121.7464 119.6654 118.7311 125.9878 115.2791 118.7375 125.9813 115.2792 120.2811 120.306 119.4122 120.2828 120.3062 119.4102 120.2922 119.8515 119.8563 120.2937 119.8513 119.855 119.1156 120.0571 120.8274 119.1156 120.057 120.8274 119.1253 119.9853 120.8894 119.1256 119.9852 120.8892 119.1943 119.2883 121.5173 119.1947 119.2886 121.5168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 35 7 7 35 35 12 36 8 8 36 36 11 6 6 5 5 3 3 4 4 11 11 13 13 10 10 13 13 10 10 11 11 9 9 14 14 9 9 12 12 9 9 31 31 10 10 32 32 13 13 33 33 21 21 23 23 19 19 23 23 19 19 21 21 22 22 24 24 20 20 24 24 20 20 22 22 17 17 39 39 18 18 40 40 17 17 41 41 18 18 42 42 21 21 43 43 22 22 44 44 23 23 45 45 24 24 46 46 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 7 7 11 11 11 11 8 8 12 12 12 12 6 11 11 12 12 19 19 20 20 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 21 21 21 21 23 23 23 23 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 30 19 19 5 9 5 9 20 20 6 10 6 10 12 3 9 4 10 17 37 18 38 12 14 12 14 3 5 3 5 15 31 15 31 4 6 4 6 16 32 16 32 16 33 16 33 15 34 15 34 14 34 14 34 7 37 7 37 25 39 25 39 27 41 27 41 8 38 8 38 26 40 26 40 28 42 28 42 29 43 29 43 30 44 30 44 29 45 29 45 30 46 30 46 1 27 1 27 2 28 2 28 1 25 1 25 2 26 2 26 163.8845 24.6696 -136.3667 48.7074 5.2169 -169.7089 163.8816 24.6807 -136.3416 48.7329 5.2288 -169.6967 -3.1797 -173.0769 1.9902 -173.0797 1.9868 174.6411 -4.809 174.6402 -4.8105 -1.4484 177.9365 177.9377 -2.6775 174.9051 0.3776 -4.4475 -178.975 1.7483 -178.2291 -178.9139 1.1087 174.908 0.3808 -4.4433 -178.9705 1.7482 -178.2281 -178.9152 1.1085 0.1534 -179.9671 -179.8695 0.01 0.1534 -179.9665 -179.8705 0.0095 -1.1284 178.9899 178.9905 -0.8912 -159.3773 20.1306 21.1203 -159.3718 -179.6623 0.6513 -0.1493 -179.8358 179.5522 -0.5262 0.0551 179.9766 -159.5832 19.9253 20.9112 -159.5804 -179.6665 0.6448 -0.1503 -179.839 179.5573 -0.5178 0.0569 179.9818 0.1547 -179.8465 179.8439 -0.1572 0.1539 -179.8475 179.8454 -0.156 0.0313 -179.9315 -179.8902 0.1469 0.0304 -179.9318 -179.8945 0.1432 179.9008 -0.0676 -0.098 179.9335 179.9023 -0.0659 -0.0963 179.9355 -179.9937 -0.0253 -0.0312 179.9372 -179.9944 -0.0261 -0.0325 179.9357 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 276 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 46 46 46 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= 22155 NPrTT= 113223 LenC2= 16076 LenP2D= 48817. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 334 RedAO= T EigKep= 5.60D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00378 0.01061 0.01075 0.01220 0.01379 0.01432 0.01493 0.01588 0.01601 0.01627 0.01647 0.01676 0.01710 0.01719 0.01727 0.01734 0.01829 0.01985 0.01990 0.02014 0.02022 0.02063 0.02063 0.02070 0.02074 0.02099 0.02105 0.02105 0.02112 0.02124 0.02129 0.02132 0.02132 0.02132 0.02135 0.02135 0.02161 0.02173 0.02244 0.02302 0.02665 0.02925 0.03455 0.13553 0.15573 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16015 0.16021 0.16054 0.17705 0.18169 0.20712 0.21876 0.22000 0.22000 0.22000 0.22027 0.22082 0.22409 0.22770 0.22975 0.23428 0.24000 0.24510 0.24741 0.24985 0.25000 0.25000 0.25000 0.25000 0.25000 0.25177 0.25548 0.28813 0.32753 0.33643 0.33774 0.34380 0.34477 0.34490 0.34546 0.34667 0.34677 0.34684 0.34740 0.34762 0.34819 0.34841 0.34879 0.34957 0.35078 0.36943 0.37263 0.38854 0.39840 0.40206 0.40965 0.41353 0.41497 0.41547 0.41610 0.41681 0.41800 0.41929 0.44536 0.44962 0.44976 0.45507 0.45901 0.46130 0.46203 0.46768 0.47258 0.47843 0.48531 0.50340 0.50996 0.51292 0.53381 0.57969 0.65288 0.67649 RFO step: Lambda=-2.86336518D-07. 1 2 3 0.00166414 0.00000295 0.00000000 0.00000212 0.00000204 0.00000204 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 3.70894 3.70894 2.58365 2.64621 1.95573 2.58366 2.64624 1.95572 2.58258 2.58013 2.58013 2.50203 2.50203 2.74342 2.73894 2.70115 2.73899 2.70115 2.64517 2.06105 2.64518 2.06104 2.68903 2.07015 2.07015 2.76397 2.69048 2.69446 2.76397 2.69048 2.69447 2.09347 2.09347 2.66525 2.07259 2.66526 2.07259 2.65868 2.06744 2.65867 2.06743 2.66457 2.06656 2.66457 2.06656 2.67192 2.06701 2.67192 2.06701 2.20308 2.12006 1.96005 2.20315 2.12001 1.96003 2.09928 2.09930 2.04616 2.04619 2.03268 2.07852 2.17198 2.03267 2.07848 2.17204 1.91624 2.21572 2.15123 1.91615 2.21582 2.15121 2.10248 2.06229 2.11841 2.10249 2.06228 2.11842 2.10219 2.08939 2.09160 2.10220 2.08940 2.09159 2.07956 2.13746 2.06616 2.07957 2.13745 2.06617 2.12411 2.11730 2.04177 2.12409 2.11731 2.04178 2.11622 2.08903 2.07794 2.11622 2.08902 2.07795 2.11106 2.07867 2.09346 2.11105 2.07867 2.09347 2.07485 2.10394 2.10440 2.07484 2.10395 2.10440 2.08038 2.10299 2.09982 2.08038 2.10299 2.09981 2.08396 2.08152 2.11771 2.08398 2.08148 2.11772 -3.14127 -0.00141 3.13844 -0.00328 -0.00155 3.13991 -3.14091 -0.00124 3.13827 -0.00322 -0.00154 3.14015 -0.00055 -3.14140 0.00033 -3.14110 0.00040 -3.14052 -0.00046 -3.14088 -0.00029 -0.00020 3.14134 3.14141 -0.00023 -3.14138 0.00006 0.00018 -3.14156 0.00022 -3.14084 -3.14135 0.00078 3.14147 -0.00001 -0.00006 -3.14155 0.00023 -3.14083 -3.14142 0.00070 -0.00020 3.14151 3.14085 -0.00063 -0.00020 3.14148 3.14084 -0.00067 0.00019 -3.14149 -3.14152 -0.00001 -3.14130 0.00175 0.00021 -3.13992 3.14136 0.00021 -0.00016 -3.14131 -3.14136 0.00025 0.00016 -3.14142 -3.14074 0.00181 0.00076 -3.13987 3.14134 0.00015 -0.00016 -3.14135 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0.00005 0.00018 -0.00022 -0.00009 0.00004 0.00017 -0.00022 -0.00008 -0.00003 0.00005 0.00004 0.00012 -0.00005 0.00005 0.00004 0.00013 0.00003 -0.00005 -0.00010 -0.00018 0.00004 -0.00005 -0.00009 -0.00018 0.00005 0.00005 0.00026 -0.00018 -0.00002 0.00025 -0.00019 -0.00002 0.00018 0.00010 0.00010 0.00015 0.00015 -0.00012 -0.00002 0.00000 -0.00005 0.00000 0.00001 0.00000 0.00000 0.00001 0.00004 -0.00001 -0.00001 -0.00011 -0.00003 0.00006 -0.00010 -0.00002 0.00006 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00003 -0.00003 0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00003 0.00001 0.00003 0.00001 -0.00005 -0.00019 0.00024 -0.00009 -0.00016 0.00025 -0.00011 -0.00011 0.00004 0.00003 -0.00002 -0.00002 0.00004 -0.00001 0.00000 0.00000 -0.00013 0.00002 0.00012 -0.00009 -0.00003 0.00012 0.00006 -0.00001 -0.00004 0.00005 -0.00001 -0.00004 -0.00004 0.00002 0.00003 -0.00005 0.00002 0.00003 -0.00006 -0.00003 0.00010 -0.00006 -0.00004 0.00010 0.00001 0.00001 -0.00002 0.00001 0.00000 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-0.00004 -0.00052 0.00045 -0.00003 -0.00005 -0.00054 0.00045 -0.00004 0.00042 0.00003 0.00032 -0.00006 0.00043 0.00003 0.00031 -0.00008 -0.00036 0.00002 0.00012 0.00050 -0.00037 0.00003 0.00012 0.00052 0.00002 0.00002 0.00013 -0.00005 0.00001 0.00012 -0.00008 0.00002 0.00033 -0.00002 -0.00003 0.00011 0.00011 -0.00021 0.00006 -0.00004 0.00001 -0.00005 0.00005 0.00001 0.00004 0.00002 0.00004 -0.00001 -0.00001 -0.00007 -0.00001 0.00005 -0.00007 -0.00001 0.00005 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00002 0.00003 -0.00003 0.00000 -0.00003 0.00000 0.00006 0.00001 0.00006 0.00001 -0.00011 -0.00007 0.00019 -0.00021 0.00000 0.00022 -0.00010 -0.00012 0.00014 0.00014 -0.00002 0.00000 0.00001 0.00001 0.00006 -0.00007 0.00006 -0.00017 0.00011 0.00016 -0.00028 0.00012 0.00002 0.00005 -0.00007 0.00001 0.00006 -0.00007 -0.00004 -0.00002 0.00006 -0.00005 -0.00002 0.00007 -0.00007 0.00001 0.00006 -0.00007 0.00000 0.00006 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00005 -0.00003 0.00008 -0.00005 -0.00003 0.00008 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00003 -0.00002 0.00005 -0.00003 -0.00002 0.00005 0.00049 0.00069 0.00174 0.00124 0.00155 0.00106 0.00037 0.00060 0.00179 0.00120 0.00158 0.00098 0.00007 -0.00057 -0.00010 -0.00062 -0.00004 -0.00173 0.00008 -0.00139 -0.00007 -0.00007 -0.00007 -0.00010 -0.00009 0.00066 0.00010 0.00069 0.00013 0.00004 -0.00008 0.00001 -0.00010 0.00072 0.00005 0.00072 0.00004 0.00003 -0.00008 0.00004 -0.00008 0.00008 0.00002 0.00020 0.00014 0.00008 0.00002 0.00020 0.00014 -0.00014 -0.00008 -0.00009 -0.00003 0.00072 -0.00101 0.00044 -0.00130 -0.00018 -0.00025 0.00010 0.00003 0.00024 0.00002 -0.00004 -0.00027 0.00042 -0.00083 0.00016 -0.00110 -0.00018 -0.00023 0.00007 0.00002 0.00025 0.00001 -0.00001 -0.00026 -0.00012 -0.00010 -0.00005 -0.00003 -0.00010 -0.00007 -0.00005 -0.00002 0.00000 -0.00035 0.00023 -0.00012 -0.00001 -0.00037 0.00023 -0.00012 0.00038 0.00008 0.00036 0.00006 0.00038 0.00008 0.00035 0.00005 -0.00033 -0.00002 0.00002 0.00033 -0.00033 -0.00002 0.00003 0.00033 3.70896 3.70896 2.58378 2.64616 1.95574 2.58378 2.64615 1.95574 2.58290 2.58011 2.58011 2.50214 2.50213 2.74321 2.73901 2.70111 2.73900 2.70110 2.64522 2.06106 2.64522 2.06106 2.68907 2.07014 2.07014 2.76390 2.69046 2.69451 2.76390 2.69047 2.69452 2.09348 2.09348 2.66527 2.07260 2.66527 2.07260 2.65866 2.06746 2.65865 2.06746 2.66454 2.06656 2.66454 2.06656 2.67197 2.06703 2.67198 2.06703 2.20296 2.11999 1.96023 2.20294 2.12000 1.96024 2.09918 2.09918 2.04631 2.04632 2.03267 2.07853 2.17199 2.03268 2.07854 2.17197 1.91630 2.21555 2.15133 1.91631 2.21554 2.15134 2.10250 2.06235 2.11834 2.10250 2.06234 2.11835 2.10216 2.08937 2.09166 2.10215 2.08937 2.09166 2.07950 2.13747 2.06622 2.07950 2.13745 2.06623 2.12412 2.11731 2.04176 2.12410 2.11732 2.04177 2.11620 2.08904 2.07794 2.11620 2.08904 2.07795 2.11101 2.07864 2.09354 2.11100 2.07863 2.09356 2.07482 2.10394 2.10443 2.07481 2.10395 2.10443 2.08037 2.10298 2.09984 2.08037 2.10298 2.09983 2.08393 2.08149 2.11776 2.08395 2.08146 2.11777 -3.14078 -0.00072 3.14018 -0.00204 0.00000 3.14096 -3.14054 -0.00064 3.14007 -0.00203 0.00003 3.14112 -0.00048 3.14122 0.00023 3.14147 0.00036 3.14093 -0.00038 3.14092 -0.00036 -0.00027 3.14127 3.14132 -0.00033 -3.14073 0.00016 0.00087 -3.14144 0.00026 -3.14092 -3.14134 0.00067 -3.14099 0.00003 0.00065 -3.14151 0.00026 -3.14092 -3.14139 0.00062 -0.00012 3.14153 3.14105 -0.00049 -0.00012 3.14150 3.14104 -0.00052 0.00005 -3.14157 3.14158 -0.00004 -3.14058 0.00074 0.00065 -3.14121 3.14119 -0.00004 -0.00006 -3.14128 -3.14111 0.00026 0.00012 3.14149 -3.14032 0.00098 0.00092 -3.14097 3.14116 -0.00008 -0.00009 -3.14134 -3.14111 0.00021 0.00014 3.14145 -0.00002 -3.14128 3.14121 -0.00005 0.00001 -3.14128 3.14126 -0.00003 -0.00011 3.14145 -3.14148 0.00007 -0.00010 3.14143 -3.14141 0.00011 -3.14120 0.00003 0.00006 3.14129 -3.14115 0.00003 0.00014 3.14132 3.14126 0.00003 -0.00029 -3.14152 3.14119 0.00001 -0.00033 -3.14151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000023 0.005271 0.001666 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.106142e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 3 4 4 4 5 5 6 7 8 9 9 9 10 10 13 13 14 14 15 15 16 17 17 17 18 18 18 19 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 7 11 35 8 12 36 6 11 12 19 20 10 11 13 12 14 15 31 16 32 16 33 34 19 21 23 20 22 24 37 38 25 39 26 40 27 41 28 42 29 43 30 44 29 45 30 46 1.9627 1.9627 1.3672 1.4003 1.0349 1.3672 1.4003 1.0349 1.3666 1.3653 1.3653 1.324 1.324 1.4518 1.4494 1.4294 1.4494 1.4294 1.3998 1.0907 1.3998 1.0907 1.423 1.0955 1.0955 1.4626 1.4237 1.4258 1.4626 1.4237 1.4259 1.1078 1.1078 1.4104 1.0968 1.4104 1.0968 1.4069 1.094 1.4069 1.094 1.41 1.0936 1.41 1.0936 1.4139 1.0938 1.4139 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 7 7 11 8 8 12 6 5 3 4 10 10 11 9 9 12 3 3 5 4 4 6 9 9 15 10 10 16 13 13 16 14 14 15 19 19 21 20 20 22 7 7 17 8 8 18 17 17 25 18 18 26 17 17 27 18 18 28 21 21 29 22 22 30 23 23 29 24 24 30 1 1 25 2 2 26 3 3 3 4 4 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 11 35 35 12 36 36 11 12 19 20 11 13 13 12 14 14 5 9 9 6 10 10 15 31 31 16 32 32 16 33 33 15 34 34 21 23 23 22 24 24 17 37 37 18 38 38 25 39 39 26 40 40 27 41 41 28 42 42 29 43 43 30 44 44 29 45 45 30 46 46 25 27 27 26 28 28 126.2271 121.4703 112.3026 126.2313 121.4674 112.3012 120.28 120.281 117.2366 117.2378 116.4643 119.0906 124.4451 116.4632 119.0883 124.4485 109.7924 126.9514 123.2562 109.7875 126.9571 123.2554 120.4632 118.1607 121.3761 120.4637 118.1598 121.3765 120.4468 119.7135 119.8397 120.4474 119.7135 119.839 119.1503 122.4677 118.382 119.1505 122.4667 118.3828 121.7026 121.3123 116.985 121.7017 121.3128 116.9855 121.2506 119.6924 119.057 121.2503 119.6922 119.0575 120.9546 119.099 119.9464 120.954 119.0988 119.9472 118.88 120.5469 120.5732 118.8794 120.5475 120.5731 119.1972 120.4922 120.3106 119.1971 120.4925 120.3104 119.4023 119.2621 121.3356 119.4035 119.2602 121.3364 -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 = 0.0001|-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 = 0.0001|-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 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 11 35 7 7 35 35 12 36 8 8 36 36 11 6 6 5 5 3 3 4 4 11 11 13 13 10 10 13 13 10 10 11 11 9 9 14 14 9 9 12 12 9 9 31 31 10 10 32 32 13 13 33 33 21 21 23 23 19 19 23 23 19 19 21 21 22 22 24 24 20 20 24 24 20 20 22 22 17 17 39 39 18 18 40 40 17 17 41 41 18 18 42 42 21 21 43 43 22 22 44 44 23 23 45 45 24 24 46 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 7 7 11 11 11 11 8 8 12 12 12 12 6 11 11 12 12 19 19 20 20 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 21 21 21 21 23 23 23 23 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 29 29 29 29 30 30 30 19 19 5 9 5 9 20 20 6 10 6 10 12 3 9 4 10 17 37 18 38 12 14 12 14 3 5 3 5 15 31 15 31 4 6 4 6 16 32 16 32 16 33 16 33 15 34 15 34 14 34 14 34 7 37 7 37 25 39 25 39 27 41 27 41 8 38 8 38 26 40 26 40 28 42 28 42 29 43 29 43 30 44 30 44 29 45 29 45 30 46 30 46 1 27 1 27 2 28 2 28 1 25 1 25 2 26 2 -179.9815 -0.0808 179.8196 -0.1882 -0.0888 179.9034 -179.9609 -0.0713 179.8098 -0.1847 -0.0884 179.9171 -0.0315 180.0113 0.0187 180.0281 0.0229 180.0612 -0.0262 180.041 -0.0166 -0.0116 179.9853 179.9898 -0.0132 -179.988 0.0032 0.0105 -179.9983 0.0125 -179.9571 -179.986 0.0444 -180.0069 -0.0008 -0.0037 -179.9976 0.0129 -179.9565 -179.9904 0.0402 -0.0112 179.9952 179.9574 -0.0362 -0.0116 179.9934 179.9568 -0.0381 0.0107 -179.9944 180.0043 -0.0007 -179.9834 0.1004 0.0122 -179.9039 179.9869 0.0119 -0.009 -179.984 -179.9865 0.0141 0.0092 180.0098 -179.9513 0.1039 0.0434 -179.9014 179.9856 0.0086 -0.0094 -179.9863 -179.9862 0.012 0.0085 180.0067 0.0059 -179.9766 179.981 -0.0014 0.0066 -179.9779 179.9836 -0.0008 -0.0064 180.0114 -180.0069 0.0109 -0.0049 180.0116 -180.0031 0.0134 -179.9993 -0.0028 -0.0169 179.9796 -179.9965 -0.0027 -0.0121 179.9817 179.9996 0.0031 -0.0182 -180.0147 179.9957 0.0019 -0.0208 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 508.08359999999965 AuxInfo=1/0/N:15,16,13,14,21,23,22,24,25,27,26,28,19,20,17,18,29,30,9,10,11,12,1,2,7,8,3,4,5,6/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,26.2,29.2,30.2/rA:46BrBrNNN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s4;;s9;s3s5s9;s4s6s10;s9;s10;s13;s14s15;;;s7s17;s8s18;s17;s18;s17;s18;s21;s22;s23;s24;s1s25s27;s2s26s28;s13;s14;s15;s16;s3;s4;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 18.889942 0.000000 8.271126 12.676260 0.000000 12.676288 8.271296 5.570557 0.000000 10.246394 11.292662 2.338142 3.574752 0.000000 11.292729 10.246348 3.574700 2.338201 1.315463 0.000000 6.919350 13.420102 1.373338 6.411653 3.451941 4.616057 0.000000 13.419944 6.919535 6.411483 1.373351 4.615917 3.451813 7.247213 0.000000 9.221256 10.442662 2.551045 3.800889 2.453406 2.809570 3.013785 4.381027 0.000000 10.442301 9.221721 3.800885 2.551019 2.809559 2.453396 4.381061 3.013811 1.425855 0.000000 9.162426 11.410673 1.435618 4.154037 1.357450 2.330924 2.373969 5.004245 1.449395 2.448135 0.000000 11.410580 9.162635 4.154000 1.435643 2.330912 1.357436 5.004351 2.373934 2.448142 1.449394 2.730233 0.000000 8.360272 10.805768 3.057733 5.001759 3.770199 4.231871 2.996446 5.369676 1.422691 2.456398 2.537110 3.756666 0.000000 10.805242 8.361103 5.001789 3.057629 4.231859 3.770175 5.369697 2.996572 2.456409 1.422690 3.756668 2.537090 2.812857 0.000000 8.832639 10.077606 4.432926 5.249028 4.882838 5.069936 4.298109 5.335510 2.429794 2.815262 3.781546 4.262605 1.377170 2.426257 0.000000 10.076792 8.833644 5.249100 4.432825 5.069938 4.882825 5.335477 4.298213 2.815275 2.429789 4.262617 3.781531 2.426261 1.377169 1.418584 0.000000 4.697112 15.556900 3.664128 8.694104 5.768029 6.946600 2.396705 9.536792 5.229845 6.589828 4.761754 7.318936 4.789314 7.378190 5.824666 7.054656 0.000000 15.556779 4.697151 8.693938 3.664189 6.946461 5.767914 9.536810 2.396783 6.589894 5.230001 7.318866 4.761795 7.378302 4.789662 7.054890 5.825026 11.809750 0.000000 6.173310 14.696865 2.312507 7.643271 4.475672 5.721016 1.306988 8.519544 4.317000 5.684380 3.567232 6.242769 4.195820 6.668344 5.440429 6.566578 1.476654 10.818437 0.000000 14.696784 6.173333 7.643118 2.312530 5.720909 4.475581 8.519575 1.307001 5.684363 4.317032 6.242691 3.567222 6.668331 4.195917 6.566606 5.440513 10.818467 1.476641 9.780178 0.000000 4.171038 16.799324 4.761329 10.022442 6.951712 8.183888 3.634420 10.856212 6.531771 7.920004 5.995564 8.629384 6.042832 8.711861 7.046955 8.335322 1.407053 13.117290 2.479677 12.138108 0.000000 16.801080 4.171038 10.022512 4.761793 8.183689 6.951473 10.856946 3.634952 7.920906 6.532893 8.629665 5.996007 8.713150 6.044798 8.337186 7.049215 13.118322 1.407065 12.138718 2.479641 14.443441 0.000000 4.172117 15.287831 4.247996 8.582573 6.092106 7.121017 2.876850 9.391459 5.169238 6.418560 5.016114 7.283756 4.562603 7.004513 5.365966 6.555393 1.405383 11.622002 2.517758 10.670266 2.431560 12.886556 0.000000 15.285746 4.172117 8.582239 4.247713 7.121028 6.092215 9.390757 2.876463 6.417789 5.168389 7.283395 5.015815 7.003400 4.561127 6.553871 5.364205 11.620936 1.405393 10.669602 2.517823 12.884130 2.431544 11.450052 0.000000 2.865540 17.712835 6.032512 11.097070 8.187219 9.377108 4.807282 11.906033 7.562655 8.923042 7.179378 9.728260 6.917682 9.581854 7.755499 9.069505 2.431232 14.140214 3.768528 13.196616 1.396322 15.452292 2.806816 13.881877 0.000000 17.714544 2.865542 11.097163 6.032934 9.376937 8.187019 11.906755 4.807752 8.923959 7.563765 9.728558 7.179818 9.583185 6.919637 9.071445 7.757827 14.141217 2.431262 13.197215 3.768513 15.451991 1.396321 13.884554 2.806807 16.431897 0.000000 2.865954 16.284206 5.636151 9.813687 7.470109 8.463870 4.263008 10.585206 6.420875 7.619531 6.383148 8.555124 5.668732 8.058135 6.265030 7.463795 2.430741 12.762984 3.794428 11.858119 2.806688 14.005420 1.397275 12.560224 2.437453 14.964930 0.000000 16.282266 2.865957 9.813415 5.635988 8.463874 7.470194 10.584623 4.262812 7.618997 6.420337 8.554857 6.382980 8.057333 5.667806 7.462705 6.263828 12.762042 2.430764 11.857545 3.794475 14.002833 2.806673 12.560669 1.397271 14.962111 2.437444 13.619936 0.000000 1.911410 17.457503 6.380411 10.987484 8.395006 9.483591 5.040398 11.767930 7.498598 8.775426 7.327114 9.679081 6.742018 9.276877 7.398716 8.668236 2.785703 13.962348 4.261973 13.053386 2.408473 15.234776 2.408440 13.718196 1.397275 16.190798 1.396143 14.770448 0.000000 17.457478 1.911409 10.987425 6.380568 9.483514 8.394952 11.768058 5.040573 8.775716 7.498996 9.679138 7.327292 9.277291 6.742744 8.668890 7.399559 13.962445 2.785742 13.053446 4.261997 15.233282 2.408470 13.719959 2.408440 16.189350 1.397272 14.772066 1.396144 15.960418 0.000000 7.483417 11.797835 2.746311 5.949457 4.131370 4.861544 2.356153 6.389365 2.177996 3.445512 2.781625 4.623972 1.093794 3.906634 2.147690 3.421401 3.872221 8.422616 3.384932 7.692854 5.050449 9.771710 3.761292 8.016651 5.922218 10.638136 4.868356 9.049615 5.829616 10.299553 0.000000 11.797390 7.484430 5.949457 2.746148 4.861501 4.131311 6.389400 2.356385 3.445510 2.177983 4.623954 2.781578 3.906630 1.093791 3.421402 2.147698 8.422546 3.872741 7.692879 3.385102 9.770579 5.052862 8.017663 3.759619 10.636958 5.924567 9.050372 4.867389 10.299212 5.830543 5.000412 0.000000 8.408541 10.568663 5.109185 6.317481 5.864545 6.135584 4.761360 6.333061 3.423495 3.905437 4.679027 5.352874 2.147161 3.403225 1.090441 2.169173 5.901475 7.902806 5.752330 7.528867 7.016808 9.156799 5.343179 7.295113 7.568344 9.791569 6.046814 8.074340 7.125349 9.290955 2.482424 4.307719 0.000000 10.567736 8.409852 6.317559 5.109066 6.135585 5.864528 6.333022 4.761511 3.905450 3.423494 5.352887 4.679012 3.403228 2.147164 2.169173 1.090442 7.902551 5.901953 7.528835 5.752456 9.154750 7.019588 7.296768 5.341086 9.789403 7.571262 8.075563 6.045354 9.290225 7.126443 4.307712 2.482445 2.478746 0.000000 8.721183 13.225282 1.039592 5.927069 2.406504 3.713604 2.085188 6.850553 3.417091 4.513962 2.076278 4.577387 4.075799 5.813469 5.445250 6.190375 4.028995 9.133169 2.562362 8.013279 4.952288 10.434883 4.822642 9.099427 6.299508 11.553561 6.198638 10.360964 6.810935 11.504103 3.770641 6.691074 6.140933 7.270784 0.000000 13.225431 8.721240 5.927073 1.039596 3.713668 2.406573 6.850750 2.085178 4.513964 3.417054 4.577432 2.076280 5.813441 4.075681 6.190296 5.445135 9.133391 4.029005 8.013461 2.562379 10.435209 4.952166 9.099454 4.822858 11.553857 6.299427 10.360999 6.198816 11.504265 6.810991 6.691084 3.770456 7.270700 6.140794 6.118102 0.000000 6.697473 15.278070 2.643790 8.115522 4.710101 6.015540 2.146889 9.031739 5.012727 6.344679 4.029424 6.725946 5.059873 7.441206 6.359897 7.446127 2.186088 11.333874 1.100351 10.255840 2.659253 12.654155 3.443584 11.211686 4.044049 13.738064 4.599689 12.419628 4.819185 13.615116 4.280613 8.439477 6.715428 8.442677 2.457709 8.381276 0.000000 15.278054 6.697464 8.115351 2.643706 6.015417 4.709984 9.031766 2.146847 6.344595 5.012657 6.725838 4.029338 7.441114 5.059807 7.446041 6.359827 11.333925 2.186084 10.255844 1.100359 12.653907 2.658630 11.212001 3.444079 13.737817 4.043625 12.419908 4.600049 13.615109 4.819181 8.439394 4.280554 8.442592 6.715374 8.381085 2.457626 10.672353 0.000000 5.017548 17.123412 4.841204 10.315761 7.053549 8.337215 3.945536 11.156693 6.894243 8.298391 6.196472 8.905215 6.519853 9.190999 7.615150 8.895410 2.171371 13.416321 2.687262 12.422402 1.089750 14.759441 3.422042 13.174223 2.152160 15.776784 3.896424 14.301964 3.395311 15.549984 5.521616 10.249885 7.644070 9.763798 4.840723 10.670595 2.424713 12.914579 0.000000 17.126576 5.017529 10.315996 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3.024445 16.922480 6.364218 10.819646 8.476253 9.533077 5.004291 11.372349 7.017840 8.334750 7.186070 9.478827 5.881241 8.611780 6.297857 7.712331 3.457372 13.518645 4.705503 12.696357 3.920444 14.930882 2.176600 13.082308 3.450013 15.841605 1.093817 14.098887 2.180978 15.442027 4.874409 9.680274 5.709836 8.221998 7.032033 11.485258 5.633739 13.308657 5.017180 15.388441 2.508079 12.024841 4.351906 16.914097 0.000000 16.922530 3.024393 10.819811 6.364176 9.533133 8.476211 11.372428 5.004252 8.335045 7.018047 9.479006 7.186080 8.612307 5.881632 7.713024 6.298526 13.518691 3.457368 12.696434 4.705494 14.930929 3.920450 13.082346 2.176600 15.841637 3.450018 14.098911 1.093816 15.442056 2.180976 9.680835 4.874706 8.222832 5.710682 11.485438 7.031977 13.308762 5.633738 15.388509 5.017184 12.024876 2.508092 16.914130 4.351905 13.927304 0.000000 0.3129339 0.0200055 0.0188034 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= 305 306 307 307 308 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 22155 NPrTT= 113223 LenC2= 15700 LenP2D= 47708. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 334 RedAO= T EigKep= 4.71D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 305 306 306 306 306 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1201.18856418388 -1201.21068348456 -0.022119300683 -1201.41647096762 -0.205787483066 -1200.90540487731 0.511066090312 -1201.49480948060 -0.589404603289 -1201.54245827937 -0.047648798765 -1201.54360920781 -0.001150928445 -1201.54377633883 -0.000167131019 -1201.54379737873 -0.000021039899 -1201.54380184202 -0.000004463296 -1201.54380275827 -0.000000916244 -1201.54380281915 -0.000000060882 -1201.54380283024 -0.000000011085 -1201.54380283081 -0.000000000577 -1201.54380283095 -0.000000000138 -1201.54380283096 -0.000000000014 -1201.54380283 16 1.178963320532e+03 -7.482957383442e+03 2.752788531420e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357318 IEndB= 357318 NGot= 402653184 MDV= 402424397 LenX= 402424397 LenY= 402312400 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. -6.32779162e-04 -1.29742498e-01 -9.70824695e-04 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 35 35 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014071608 0.011603909 -0.006537839 0.014058189 0.011549058 0.006658396 0.021699003 -0.006732266 -0.017802763 -0.021695473 -0.006936423 0.017731059 -0.051862263 -0.003941662 0.017481898 0.051865547 -0.003713868 -0.017518905 -0.003657980 0.006505623 0.005171526 0.003654110 0.006570893 -0.005117959 -0.015697996 -0.007570651 0.005063640 0.015698928 -0.007491029 -0.005132743 -0.000874337 -0.001472463 0.009823046 0.000887407 -0.001357840 -0.009848116 -0.015097472 -0.006805432 0.006225506 0.015104094 -0.006726023 -0.006290581 0.003265286 0.013405682 0.000538920 -0.003278608 0.013414588 -0.000407402 0.011102773 -0.015248357 0.006625446 -0.011094214 -0.015200642 -0.006798900 -0.013638654 0.009334602 -0.005321302 0.013635684 0.009294305 0.005434096 -0.002079601 -0.004026175 0.001419167 0.002079401 -0.004002008 -0.001460004 0.007532062 0.005244466 -0.005410329 -0.007550919 0.005199139 0.005451447 -0.010069359 -0.001973202 0.005787436 0.010085048 -0.001923327 -0.005774310 0.007499135 0.005627662 -0.007042564 -0.007525568 0.005563908 0.007071738 -0.001530606 -0.000787030 0.001547751 0.001542228 -0.000783573 -0.001550370 0.001151154 -0.001434769 -0.001929326 -0.001147767 -0.001457898 0.001911659 -0.002356481 0.002339442 0.001091040 0.002353068 0.002354176 -0.001067040 0.003805450 0.002103613 0.001421836 -0.003805066 0.002115742 -0.001398025 0.004272829 -0.003902518 0.005455466 -0.004263351 -0.003849667 -0.005478390 -0.000527600 -0.003109899 0.002989501 0.000528814 -0.003091572 -0.003016718 0.001136422 -0.001317850 0.000342272 -0.001129477 -0.001315090 -0.000360357 -0.002014774 0.000695873 0.000160485 0.002015199 0.000695291 -0.000148711 -0.000612941 0.001282041 -0.001492956 0.000610284 0.001271218 0.001502280 0.051865547 0.009696909 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1201.56948487659 -1201.56957352715 -0.000088650562 -1201.56956951195 0.000004015197 -1201.56957448283 -0.000004970874 -1201.56957452114 -0.000000038316 -1201.56957457946 -0.000000058315 -1201.56957458019 -0.000000000735 -1201.56957458026 -0.000000000067 -1201.56957458030 -0.000000000041 -1201.56957458 9 1.178066374086e+03 -7.402242831699e+03 2.712715371760e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357318 IEndB= 357318 NGot= 402653184 MDV= 402424397 LenX= 402424397 LenY= 402312400 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 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 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 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 -14.078674 -14.078665 -14.059468 -14.059463 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-0.088849 -0.082107 -0.072535 -0.058068 -0.057975 -0.051489 -0.051483 -0.018711 -0.015513 -0.005279 0.021968 0.039945 0.040010 0.050357 0.050365 0.051142 0.052665 0.055227 0.055314 0.070748 0.071600 0.085508 0.088642 0.088685 0.091552 0.100894 0.105102 0.109488 0.112601 0.117044 0.124126 0.137153 0.152565 0.152968 0.155194 0.158505 0.161019 0.165587 0.167298 0.172105 0.178343 0.187444 0.193201 0.196346 0.197343 0.205551 0.212985 0.214998 0.223722 0.224744 0.235602 0.237709 0.243128 0.248979 0.249545 0.256407 0.258680 0.277628 0.278436 0.285551 0.286440 0.286614 0.287971 0.302530 0.303000 0.303826 0.304430 0.312276 0.314980 0.319702 0.325636 0.336552 0.336978 0.339280 0.340187 0.346621 0.347115 0.354477 0.354625 0.355037 0.359600 0.360053 0.366974 0.368708 0.376049 0.378248 0.378289 0.380630 0.382538 0.382949 0.385727 0.392638 0.394046 0.397415 0.397642 0.401671 0.406088 0.407345 0.410990 0.411436 0.416935 0.418245 0.421573 0.422531 0.428026 0.434455 0.435947 0.447461 0.450611 0.459288 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.21429 0.78435 1.09325 1.21199 1.35408 0.30842 0.40689 0.55585 0.01524 0.02061 0.02079 1.21429 0.78435 1.09361 1.21176 1.35396 0.30871 0.40670 0.55576 0.01525 0.02060 0.02079 1.15915 0.83107 0.82910 0.74900 0.94352 0.96257 1.19044 0.11369 0.16417 0.44133 1.15915 0.83107 0.82910 0.74900 0.94358 0.96252 1.19043 0.11379 0.16411 0.44130 1.15992 0.83010 0.89955 0.78715 0.88690 1.09312 0.88314 0.06469 0.24638 0.30124 1.15992 0.83010 0.89955 0.78715 0.88709 1.09300 0.88307 0.06493 0.24622 0.30116 1.15981 0.83019 0.89238 0.76613 0.91453 1.09975 0.87453 -0.04589 0.21526 0.28041 1.15981 0.83019 0.89237 0.76613 0.91474 1.09965 0.87441 -0.04577 0.21518 0.28036 1.17431 0.81386 0.75139 0.45181 0.91074 0.91066 0.79561 -0.13252 -0.06988 0.22179 1.17431 0.81386 0.75138 0.45182 0.91070 0.91068 0.79562 -0.13250 -0.06992 0.22176 1.17432 0.81400 0.76874 0.28360 0.83383 0.91431 0.82093 -0.02044 0.10989 0.19934 1.17432 0.81400 0.76874 0.28363 0.83384 0.91429 0.82092 -0.02040 0.10984 0.19932 1.17437 0.81394 0.75545 0.56576 0.97536 0.90418 0.73682 0.18068 -0.02051 0.22672 1.17437 0.81394 0.75544 0.56576 0.97537 0.90416 0.73683 0.18064 -0.02040 0.22674 1.17441 0.81409 0.75495 0.54533 0.91986 0.94286 0.74115 0.00622 0.11089 0.23981 1.17441 0.81409 0.75496 0.54531 0.91984 0.94287 0.74116 0.00606 0.11096 0.23987 1.17437 0.81401 0.75968 0.40335 0.91236 0.91420 0.77880 -0.18049 -0.25858 0.20839 1.17437 0.81401 0.75968 0.40335 0.91239 0.91419 0.77877 -0.18065 -0.25851 0.20849 1.17432 0.81416 0.76095 0.52642 0.87181 0.93259 0.80995 0.05184 0.21907 0.24434 1.17432 0.81416 0.76095 0.52641 0.87177 0.93262 0.80997 0.05189 0.21904 0.24433 1.17439 0.81406 0.75311 0.55521 0.91088 0.93704 0.76144 0.03240 0.18610 0.25219 1.17439 0.81406 0.75311 0.55521 0.91089 0.93704 0.76143 0.03237 0.18611 0.25221 1.17438 0.81401 0.75416 0.55455 0.94473 0.90978 0.75540 0.16140 0.05553 0.23081 1.17438 0.81401 0.75416 0.55455 0.94477 0.90977 0.75537 0.16148 0.05548 0.23078 1.17439 0.81409 0.75552 0.51995 0.94978 0.89794 0.76833 0.14035 -0.05886 0.22265 1.17439 0.81409 0.75552 0.51996 0.94981 0.89794 0.76831 0.14049 -0.05894 0.22260 1.17439 0.81407 0.75552 0.52144 0.89552 0.95337 0.76529 -0.09953 0.17272 0.22629 1.17439 0.81407 0.75552 0.52144 0.89552 0.95338 0.76527 -0.09953 0.17270 0.22630 1.17454 0.81402 0.75071 0.65331 0.82387 0.87661 0.81832 0.00747 0.02185 0.27064 1.17454 0.81402 0.75071 0.65331 0.82403 0.87652 0.81825 0.00750 0.02181 0.27065 0.50893 0.19464 0.50894 0.19465 0.51523 0.25112 0.51523 0.25112 0.48469 0.20982 0.48469 0.20981 0.51348 0.27361 0.51348 0.27361 0.51424 0.25443 0.51424 0.25443 0.51353 0.23410 0.51353 0.23409 0.51226 0.23497 0.51226 0.23497 0.51228 0.23726 0.51228 0.23726 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 Br Br N N N N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.014230 0.014225 -0.384036 -0.384057 -0.152180 -0.152194 0.012911 0.012926 0.172233 0.172286 0.101485 0.101505 -0.312780 -0.312861 -0.249579 -0.249534 0.473919 0.473910 -0.405447 -0.405442 -0.376825 -0.376828 -0.354748 -0.354754 -0.184153 -0.184163 -0.179072 -0.179064 -0.211354 -0.211352 0.296429 0.296402 0.233647 0.233647 0.305493 0.305495 0.212911 0.212912 0.231323 0.231324 0.252372 0.252385 0.252766 0.252765 0.250461 0.250462 0.00000 -2.56619685e-04 -3.38154937e-01 -1.66824404e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0007 -0.8595 -0.0042 0.8595 -205.2519 -182.6256 -202.3830 -0.0104 -0.0154 0.1056 -8.4984 14.1279 -5.6295 -0.0104 -0.0154 0.1056 0.3752 -224.3747 -0.6131 -0.1715 -403.1491 -1.6216 -0.0931 -102.9764 0.1554 -11.3496 -46892.5198 -3628.5223 -294.6945 -6.4025 -848.7258 -4.6882 -6.4477 -861.8645 -7.9482 -7725.8348 -7904.9491 -706.8642 1.8353 -258.0539 -1.3838 0 -1201.5695746 8.424E-9 3.359E-5 -6.3183397,10.5037607,-4.185421,-0.0077654,-0.0114583,0.0785222 C01 [X(C22H16Br2N6)] -0.0002566 -0.3381549 -0.0016682 @ 0.000000283 -0.000000673 0.000009460 0.000000367 -0.000000317 -0.000009346 0.000070018 0.000000948 -0.000006795 -0.000064586 0.000007981 0.000014995 -0.000155513 0.000004850 0.000024756 0.000146392 0.000004023 -0.000021127 0.000039598 0.000023122 -0.000037845 -0.000055572 0.000038058 0.000038641 0.000095678 0.000040956 0.000007082 -0.000090957 0.000037226 -0.000005768 0.000001703 -0.000042070 0.000051491 0.000003717 -0.000034847 -0.000059450 0.000001475 -0.000055709 0.000013188 0.000000946 -0.000067995 -0.000011565 -0.000021574 0.000036448 -0.000000614 0.000025674 0.000036720 0.000000409 0.000006088 -0.000008465 0.000029718 -0.000006095 -0.000006846 -0.000021166 -0.000090373 0.000010752 -0.000093470 0.000087683 0.000010635 0.000065000 0.000016106 -0.000023772 0.000020398 -0.000016067 -0.000023330 -0.000016942 -0.000003021 0.000035906 0.000005619 0.000003034 0.000035888 -0.000003154 -0.000011800 0.000022974 0.000007678 0.000011874 0.000023278 -0.000008315 0.000027293 -0.000003977 -0.000019991 -0.000026704 -0.000004312 0.000019464 -0.000027848 -0.000029405 -0.000008879 0.000027102 -0.000029479 0.000008838 -0.000003565 0.000011303 -0.000002767 0.000013169 0.000012145 0.000003202 -0.000004695 -0.000009386 0.000001560 0.000006114 -0.000009788 -0.000001513 -0.000018604 -0.000015147 0.000014038 0.000014169 -0.000016902 -0.000014845 -0.000007544 -0.000003903 0.000035766 0.000007021 -0.000004121 -0.000026625 -0.000001731 -0.000000867 -0.000001056 0.000001840 -0.000000828 0.000001491 0.000012908 -0.000002347 0.000009161 -0.000014386 -0.000003242 -0.000009230 -0.000000283 -0.000004759 -0.000009168 0.000000627 -0.000004870 0.000008438 0.000004181 0.000006882 0.000011655 -0.000004142 0.000007260 -0.000012417 508.08359999999965 AuxInfo=1/0/N:15,16,13,14,21,23,22,24,25,27,26,28,19,20,17,18,29,30,9,10,11,12,1,2,7,8,3,4,5,6/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,26.2,29.2,30.2/rA:46BrBrNNN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s4;;s9;s3s5s9;s4s6s10;s9;s10;s13;s14s15;;;s7s17;s8s18;s17;s18;s17;s18;s21;s22;s23;s24;s1s25s27;s2s26s28;s13;s14;s15;s16;s3;s4;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000266368 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C22H16Br2N6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 508.08359999999965 0 1 AuxInfo=1/0/N:15,16,13,14,21,23,22,24,25,27,26,28,19,20,17,18,29,30,9,10,11,12,1,2,7,8,3,4,5,6/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,26.2,29.2,30.2/rA:46BrBrNNN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s4;;s9;s3s5s9;s4s6s10;s9;s10;s13;s14s15;;;s7s17;s8s18;s17;s18;s17;s18;s21;s22;s23;s24;s1s25s27;s2s26s28;s13;s14;s15;s16;s3;s4;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3264.inp" -scrdir="/scratch/" chk=000266368-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 000266368 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 79 79 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 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 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 3 3 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000157 0.000035 0.011541 0.003410 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.772781e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2309.8914716412 334 774 334 102 102 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 46 46 46 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 0 508.08359999999965 AuxInfo=1/0/N:15,16,13,14,21,23,22,24,25,27,26,28,19,20,17,18,29,30,9,10,11,12,1,2,7,8,3,4,5,6/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,26.2,29.2,30.2/rA:46BrBrNNN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s4;;s9;s3s5s9;s4s6s10;s9;s10;s13;s14s15;;;s7s17;s8s18;s17;s18;s17;s18;s21;s22;s23;s24;s1s25s27;s2s26s28;s13;s14;s15;s16;s3;s4;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 19.905079 0.000000 8.392758 13.411378 0.000000 13.411278 8.392727 5.497378 0.000000 10.643046 11.852284 2.262709 3.554230 0.000000 11.852288 10.642972 3.554263 2.262652 1.366641 0.000000 7.063621 14.104791 1.367211 6.559981 3.582307 4.802726 0.000000 14.104772 7.063574 6.560074 1.367212 4.802757 3.582283 7.488063 0.000000 9.628703 11.027860 2.549850 3.805658 2.476956 2.849442 3.080098 4.512143 0.000000 11.027617 9.628894 3.805603 2.549948 2.849458 2.476967 4.511941 3.080324 1.451754 0.000000 9.489011 12.027188 1.400314 4.128344 1.365348 2.369303 2.468413 5.161164 1.449387 2.466516 0.000000 12.027073 9.489017 4.128345 1.400328 2.369313 1.365347 5.161058 2.468473 2.466522 1.449412 2.743549 0.000000 8.663180 11.472660 3.100228 5.023353 3.797952 4.278783 2.978524 5.491150 1.429385 2.483654 2.547053 3.779400 0.000000 11.472199 8.663575 5.023243 3.100445 4.278803 3.797994 5.490842 2.978942 2.483629 1.429389 3.779372 2.547118 2.841616 0.000000 9.245535 10.668502 4.496192 5.295309 4.932484 5.125842 4.315714 5.411551 2.455855 2.845552 3.810953 4.292764 1.399762 2.450086 0.000000 10.667866 9.246166 5.295131 4.496410 5.125836 4.932509 5.411142 4.316169 2.845520 2.455871 4.292711 3.811014 2.450074 1.399768 1.422975 0.000000 4.792750 16.342619 3.666219 8.992154 5.928483 7.204633 2.434677 9.887329 5.407693 6.859066 4.898804 7.592360 4.911342 7.679159 6.009580 7.318859 0.000000 16.342626 4.792733 8.992244 3.666225 7.204632 5.928429 9.887340 2.434667 6.859299 5.407931 7.592464 4.898854 7.679555 4.911826 7.319415 6.010197 12.263754 0.000000 6.254898 15.422897 2.297657 7.756757 4.536848 5.850474 1.324016 8.747435 4.395182 5.814853 3.628435 6.368533 4.250900 6.814836 5.537165 6.698338 1.462629 11.161844 0.000000 15.422874 6.254884 7.756811 2.297673 5.850449 4.536785 8.747411 1.324017 5.815038 4.395401 6.368598 3.628487 6.815146 4.251349 6.698786 5.537684 11.161817 1.462630 9.984477 0.000000 4.243098 17.738495 4.784253 10.238032 7.004241 8.332260 3.708065 11.195815 6.759329 8.205132 6.111704 8.845357 6.329801 9.078286 7.431102 8.742311 1.423740 13.594006 2.488977 12.449740 0.000000 17.738499 4.243108 10.238098 4.784277 8.332233 7.004177 11.195811 3.708063 8.205350 6.759565 8.845438 6.111760 9.078669 6.330286 8.742867 7.431726 13.593997 1.423742 12.449754 2.488982 14.903253 0.000000 4.243478 15.995050 4.290806 9.170323 6.487257 7.642852 2.924844 9.900757 5.401393 6.820605 5.273646 7.784054 4.553279 7.394858 5.392791 6.788510 1.425847 12.188755 2.532075 11.212043 2.447453 13.566893 0.000000 15.995064 4.243455 9.170446 4.290773 7.642879 6.487205 9.900793 2.924808 6.820866 5.401613 7.784192 5.273666 7.395313 4.553732 6.789127 5.393444 12.188767 1.425850 11.212086 2.532067 13.566910 2.447467 11.948450 0.000000 2.925338 18.714082 6.082256 11.460905 8.330232 9.635871 4.901346 12.351170 7.858046 9.309514 7.358066 10.061409 7.242154 10.060951 8.195868 9.570601 2.469758 14.717342 3.793503 13.629684 1.410392 16.055998 2.833619 14.598561 0.000000 18.714100 2.925356 11.460989 6.082271 9.635856 8.330171 12.351184 4.901337 9.309755 7.858283 10.061510 7.358116 10.061377 7.242635 9.571209 8.196526 14.717346 2.469757 13.629711 3.793506 16.056009 1.410394 14.598558 2.833633 17.164444 0.000000 2.926474 17.057291 5.695194 10.508246 7.893503 9.038518 4.330446 11.179578 6.714102 8.103949 6.669529 9.132537 5.740287 8.559342 6.389857 7.811320 2.464975 13.418570 3.816886 12.498588 2.826654 14.812752 1.406914 13.095357 2.461900 15.797711 0.000000 17.057318 2.926447 10.508376 5.695157 9.038545 7.893447 11.179625 4.330405 8.104219 6.714314 9.132683 6.669542 8.559825 5.740714 7.811975 6.390523 13.418591 2.464967 12.498638 3.816873 14.812776 2.826661 13.095369 1.406910 15.797721 2.461911 14.186704 0.000000 1.962687 18.380934 6.445859 11.566918 8.702616 9.933133 5.132488 12.328484 7.822351 9.249266 7.579889 10.173020 6.976164 9.815686 7.729569 9.144561 2.830068 14.621722 4.292249 13.636797 2.428656 15.999204 2.432973 14.367121 1.410028 17.029601 1.413917 15.493611 0.000000 18.380956 1.962685 11.567025 6.445840 9.933135 8.702550 12.328513 5.132454 9.249521 7.822570 10.173142 7.579912 9.816149 6.976611 9.145203 7.730234 14.621732 2.830053 13.636833 4.292236 15.999218 2.428652 14.367125 2.432971 17.029603 1.410029 15.493606 1.413920 16.779990 0.000000 7.595142 12.556714 2.793860 5.951326 4.134076 4.894366 2.219987 6.522361 2.168915 3.463512 2.773780 4.634007 1.090662 3.932174 2.176833 3.447563 3.871298 8.751508 3.374729 7.844829 5.294774 10.143717 3.462980 8.485900 6.162885 11.144501 4.669073 9.646845 5.887966 10.906685 0.000000 12.556230 7.595501 5.951237 2.794118 4.894399 4.134135 6.522070 2.220473 3.463481 2.168902 4.633984 2.773847 3.932167 1.090655 3.447569 2.176837 8.751127 3.871849 7.844545 3.375273 10.143354 5.295327 8.485441 3.463434 11.144084 6.163404 9.646344 4.669461 10.906213 5.888405 5.022646 0.000000 8.720018 11.228462 5.178069 6.374205 5.910508 6.194260 4.728162 6.417096 3.447153 3.941000 4.704968 5.388157 2.163220 3.438158 1.095479 2.185454 6.028146 8.195643 5.819668 7.679071 7.417606 9.616989 5.175377 7.538037 8.008543 10.357949 5.974285 8.447284 7.366528 9.820877 2.510689 4.350424 0.000000 11.227688 8.720819 6.374018 5.178316 6.194259 5.910543 6.416662 4.728662 3.940968 3.447166 5.388102 4.705036 3.438143 2.163225 2.185447 1.095478 8.195017 6.028893 7.678581 5.820279 9.616355 7.418376 7.537328 5.176180 10.357242 8.009365 8.446509 5.975123 9.820116 7.367365 4.350413 2.510699 2.513129 0.000000 8.785314 13.965740 1.034925 5.798426 2.278999 3.644991 2.101836 6.982536 3.402242 4.491260 2.032707 4.514084 4.113514 5.809213 5.501890 6.220657 3.992589 9.410424 2.530654 8.094658 4.873128 10.582591 4.883493 9.726099 6.251516 11.862301 6.255079 11.096280 6.822627 12.079097 3.823245 6.660149 6.209799 7.310437 0.000000 13.965623 8.785276 5.798360 1.034925 3.644876 2.278887 6.982400 2.101809 4.491250 3.402302 4.514006 2.032705 5.809250 4.113710 6.220782 5.502079 9.410308 3.992568 8.094570 2.530632 10.582503 4.873128 9.725954 4.883443 11.862197 6.251511 11.096132 6.255027 12.078973 6.822591 6.660151 3.823515 7.310568 6.210035 5.921058 0.000000 6.808885 15.941918 2.539780 7.989751 4.548471 5.912243 2.122463 9.092366 4.977394 6.318942 3.938932 6.644881 5.091153 7.455399 6.438093 7.503546 2.199322 11.526290 1.107818 10.269013 2.671134 12.755632 3.500549 11.703885 4.079898 13.993600 4.663869 13.032394 4.877993 14.105208 4.324879 8.434161 6.816913 8.526688 2.298358 8.190870 0.000000 15.941865 6.808894 7.989743 2.539814 5.912159 4.548378 9.092295 2.122467 6.319065 4.977580 6.644882 3.938978 7.455630 5.091562 7.503920 6.438552 11.526227 2.199328 10.268972 1.107817 12.755584 2.671149 11.703808 3.500548 13.993542 4.079913 13.032314 4.663866 14.105141 4.877992 8.434353 4.325394 8.527098 6.817470 8.190898 2.298355 10.438701 0.000000 5.091902 18.121717 4.853559 10.348560 6.951421 8.311986 4.020510 11.399572 7.093866 8.507831 6.243211 8.981507 6.871167 9.507524 8.074570 9.317813 2.185614 13.825050 2.699059 12.609712 1.096769 15.088623 3.444812 13.907937 2.166721 16.294740 3.923406 15.197653 3.420055 16.330298 5.901166 10.542575 8.179525 10.251494 4.706501 10.588882 2.408584 12.822751 0.000000 18.121699 5.091926 10.348584 4.853596 8.311922 6.951343 11.399534 4.020511 8.508010 7.094087 8.981545 6.243269 9.507849 6.871637 9.318311 8.075151 13.825015 2.185613 12.609698 2.699062 15.088599 1.096768 13.907894 3.444822 16.294707 2.166727 15.197607 3.923411 16.330263 3.420055 10.542867 5.901725 10.252059 8.180246 10.588930 4.706514 12.822771 2.408598 15.195561 0.000000 5.097278 14.954985 3.936221 8.371661 5.981771 7.025136 2.617777 9.011840 4.567562 5.939591 4.679748 7.010280 3.572883 6.401794 4.320079 5.726546 2.178811 11.248718 2.757133 10.332143 3.437909 12.641892 1.094040 10.947710 3.927650 13.633778 2.170957 12.066312 3.427318 13.355979 2.498178 7.491072 4.081838 6.451119 4.713384 9.000766 3.849679 10.884928 4.348638 13.031166 0.000000 14.955004 5.097253 8.371800 3.936156 7.025180 5.981719 9.011888 2.617723 5.939863 4.567767 7.010437 4.679745 6.402268 3.573313 5.727176 4.320738 11.248736 2.178809 10.332195 2.757112 12.641914 3.437916 10.947716 1.094036 13.633785 3.927661 12.066305 2.170959 13.355979 3.427318 7.491558 2.498566 6.451840 4.082643 9.000927 4.713305 10.885013 3.849660 13.031213 4.348637 9.930618 0.000000 3.028892 19.773354 6.964305 12.407633 9.180720 10.511883 5.857949 13.339738 8.868440 10.319686 8.285037 11.012130 8.306804 11.113467 9.283170 10.652318 3.460797 15.723097 4.668177 14.605137 2.180118 17.047619 3.927186 15.640126 1.093577 18.177947 3.452196 16.853539 2.180070 18.072634 7.233296 12.192699 9.101942 11.447735 7.021786 12.762433 4.761514 14.929917 2.498930 17.254553 5.021222 14.686666 0.000000 19.773370 3.028919 12.407709 6.964335 10.511861 9.180662 13.339746 5.857948 10.319920 8.868680 11.012222 8.285097 11.113884 8.307288 10.652920 9.283825 15.723097 3.460800 14.605160 4.668189 17.047627 2.180125 15.640120 3.927199 18.177945 1.093575 16.853528 3.452202 18.072631 2.180067 12.193102 7.233823 11.448437 9.102762 12.762527 7.021800 14.929972 4.761543 17.254584 2.498950 14.686656 5.021230 19.181619 0.000000 3.024445 16.922479 6.364218 10.819646 8.476252 9.533076 5.004290 11.372349 7.017840 8.334750 7.186070 9.478826 5.881241 8.611780 6.297857 7.712331 3.457371 13.518644 4.705503 12.696357 3.920444 14.930882 2.176600 13.082307 3.450012 15.841605 1.093817 14.098887 2.180978 15.442027 4.874408 9.680274 5.709836 8.221998 7.032031 11.485258 5.633739 13.308656 5.017179 15.388441 2.508078 12.024841 4.351906 16.914096 0.000000 16.922531 3.024392 10.819812 6.364176 9.533134 8.476211 11.372428 5.004252 8.335046 7.018048 9.479006 7.186081 8.612307 5.881633 7.713024 6.298526 13.518691 3.457367 12.696435 4.705494 14.930929 3.920450 13.082346 2.176600 15.841638 3.450018 14.098912 1.093816 15.442056 2.180976 9.680836 4.874707 8.222833 5.710682 11.485439 7.031978 13.308762 5.633738 15.388510 5.017184 12.024876 2.508092 16.914131 4.351904 13.927304 0.000000 C22H16Br2N6 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 0 508.08359999999965 AuxInfo=1/0/N:15,16,13,14,21,23,22,24,25,27,26,28,19,20,17,18,29,30,9,10,11,12,1,2,7,8,3,4,5,6/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,26.2,29.2,30.2/rA:46BrBrNNN2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s4;;s9;s3s5s9;s4s6s10;s9;s10;s13;s14s15;;;s7s17;s8s18;s17;s18;s17;s18;s21;s22;s23;s24;s1s25s27;s2s26s28;s13;s14;s15;s16;s3;s4;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3129338 0.0200055 0.0188034 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= 22155 NPrTT= 113223 LenC2= 15700 LenP2D= 47708. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 334 RedAO= T EigKep= 4.71D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 305 306 306 306 306 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1201.22210187072 -1201.20254457906 0.019557291652 -1201.43077148472 -0.228226905653 -1201.44814249945 -0.017371014733 -1201.56462396881 -0.116481469365 -1201.56829379040 -0.003669821589 -1201.56929121791 -0.000997427509 -1201.56952229359 -0.000231075682 -1201.56957683273 -0.000054539137 -1201.56957839103 -0.000001558295 -1201.56957853539 -0.000000144367 -1201.56957855568 -0.000000020281 -1201.56957855744 -0.000000001768 -1201.56957855753 -0.000000000082 -1201.56957855758 -0.000000000054 -1201.56957856 15 1.178066361185e+03 -7.402242693133e+03 2.712715281749e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357862 IEndB= 357862 NGot= 402653184 MDV= 402423853 LenX= 402423853 LenY= 402311856 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652386 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= 580000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 140 vectors produced by pass 0 Test12= 2.37D-14 1.00D-09 XBig12= 5.13D+03 6.58D+01. AX will form 140 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.37D-14 1.00D-09 XBig12= 6.30D+02 4.16D+00. 138 vectors produced by pass 2 Test12= 2.37D-14 1.00D-09 XBig12= 4.23D+00 2.86D-01. 138 vectors produced by pass 3 Test12= 2.37D-14 1.00D-09 XBig12= 3.53D-03 6.58D-03. 117 vectors produced by pass 4 Test12= 2.37D-14 1.00D-09 XBig12= 8.93D-07 1.41D-04. 31 vectors produced by pass 5 Test12= 2.37D-14 1.00D-09 XBig12= 9.76D-11 6.83D-07. 2 vectors produced by pass 6 Test12= 2.37D-14 1.00D-09 XBig12= 1.49D-14 8.71D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 704 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 514.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1077.746 0.002 356.604 -0.156 0.067 110.243 1866.797 0.017 824.873 -0.514 0.203 165.877 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8225.200S Sun Mar 4 02:49:59 2018 -14.07867 -14.07866 -14.05947 -14.05946 -14.03321 -14.03315 -9.99395 -9.99391 -9.97136 -9.97135 -9.95313 -9.95313 -9.94940 -9.94919 -9.93885 -9.93885 -9.93057 -9.93057 -9.93027 -9.93027 -9.92925 -9.92925 -9.92686 -9.92658 -9.92569 -9.92569 -9.92164 -9.92161 -0.97218 -0.96412 -0.93400 -0.83385 -0.81518 -0.80814 -0.80491 -0.79091 -0.76151 -0.75584 -0.72452 -0.72081 -0.70215 -0.69986 -0.69965 -0.69309 -0.67770 -0.62512 -0.61170 -0.59400 -0.59225 -0.57650 -0.57362 -0.56322 -0.55225 -0.54365 -0.52024 -0.51165 -0.49415 -0.49187 -0.47632 -0.47425 -0.46538 -0.45506 -0.42733 -0.42670 -0.42226 -0.42035 -0.41678 -0.41437 -0.40986 -0.40201 -0.39915 -0.39686 -0.39321 -0.38979 -0.38920 -0.37303 -0.35885 -0.35158 -0.34528 -0.33615 -0.33357 -0.33232 -0.33040 -0.32641 -0.32297 -0.31591 -0.29548 -0.28122 -0.27960 -0.26233 -0.26010 -0.26007 -0.25537 -0.25123 -0.24853 -0.24853 -0.24846 -0.24761 -0.22972 -0.20836 -0.19812 -0.17555 -0.10848 -0.08885 -0.08211 -0.07254 -0.05807 -0.05798 -0.05149 -0.05148 -0.01871 -0.01551 -0.00528 0.02197 0.03995 0.04001 0.05036 0.05036 0.05114 0.05266 0.05523 0.05532 0.07075 0.07160 0.08551 0.08864 0.08868 0.09155 0.10089 0.10510 0.10949 0.11260 0.11704 0.12412 0.13715 0.15257 0.15297 0.15519 0.15850 0.16102 0.16559 0.16730 0.17210 0.17834 0.18744 0.19320 0.19635 0.19734 0.20554 0.21298 0.21499 0.22372 0.22474 0.23559 0.23771 0.24312 0.24897 0.24954 0.25640 0.25868 0.27762 0.27844 0.28554 0.28644 0.28661 0.28798 0.30252 0.30300 0.30383 0.30443 0.31227 0.31498 0.31970 0.32564 0.33656 0.33698 0.33928 0.34019 0.34662 0.34711 0.35447 0.35462 0.35504 0.35960 0.36005 0.36697 0.36870 0.37605 0.37825 0.37829 0.38063 0.38254 0.38295 0.38572 0.39264 0.39405 0.39741 0.39764 0.40167 0.40609 0.40735 0.41099 0.41144 0.41694 0.41824 0.42158 0.42254 0.42802 0.43444 0.43595 0.44746 0.45061 0.45929 0.45935 0.46487 0.46758 0.46919 0.47831 0.48217 0.49362 0.51279 0.52224 0.52724 0.52818 0.53048 0.53757 0.54494 0.56514 0.56788 0.57517 0.57549 0.57727 0.59628 0.60179 0.60752 0.61702 0.61981 0.62705 0.63812 0.64128 0.64805 0.65406 0.66534 0.66983 0.67319 0.71007 0.71092 0.71671 0.72084 0.72666 0.73965 0.74287 0.74775 0.75380 0.77851 0.80634 0.82949 0.83017 0.85368 0.87272 0.89382 0.91167 0.91374 0.92821 0.93153 0.93598 0.94956 0.95071 0.96654 0.97933 0.98178 1.00116 1.01471 1.01807 1.02211 1.04813 1.05756 1.06355 1.08348 1.10420 1.10738 1.11448 1.14108 1.15307 1.16078 1.17949 1.20636 1.21602 1.23332 1.23335 1.27373 1.28135 1.31448 1.32716 1.40986 1.41104 1.42086 1.45847 1.50001 1.50838 1.50890 1.53677 1.56110 1.60929 7.45258 7.45728 22.24772 22.26844 22.26847 22.48437 22.48479 22.49878 22.54762 22.54806 22.56498 22.57303 22.57780 22.59040 22.62943 22.64288 22.64374 22.67343 22.68719 22.69476 22.70566 22.75706 22.76043 22.78142 31.39946 31.46063 31.48769 31.52849 31.53002 31.58818 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 Br Br N N N N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.014230 0.014226 -0.384032 -0.384050 -0.152158 -0.152172 0.012918 0.012932 0.172207 0.172264 0.101473 0.101488 -0.312775 -0.312854 -0.249574 -0.249530 0.473918 0.473909 -0.405460 -0.405456 -0.376828 -0.376829 -0.354742 -0.354748 -0.184151 -0.184161 -0.179078 -0.179067 -0.211353 -0.211353 0.296430 0.296404 0.233649 0.233650 0.305493 0.305494 0.212913 0.212914 0.231325 0.231325 0.252368 0.252382 0.252766 0.252766 0.250463 0.250463 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 Br N N N N N N C C C C C C C C C C C C C C C C C C C C C C 0.014230 0.014226 -0.078540 -0.078555 -0.152158 -0.152172 0.012918 0.012932 0.172207 0.172264 0.101473 0.101488 -0.016345 -0.016451 -0.015925 -0.015880 0.473918 0.473909 -0.192547 -0.192542 -0.145504 -0.145504 -0.102373 -0.102366 0.068615 0.068605 0.071385 0.071396 -0.211353 -0.211353 0.00000 -4.13668826e-04 3.38105149e-01 2.01206290e-04 1.07774637e+03 2.31933757e-03 3.56604069e+02 -1.55626366e-01 6.65860722e-02 1.10242739e+02 -3.0014 -0.0007 0.0009 0.0010 1.2819 3.2364 7.8933 13.6594 15.4090 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.8919 13.6594 15.4079 26.2909 30.9501 34.8147 49.9822 70.9909 99.7488 120.3919 123.2853 127.8945 135.3960 171.7538 190.3508 198.9341 210.0952 237.8426 238.0385 239.9728 254.0812 300.2518 309.7980 344.2353 344.7314 356.7542 360.8294 377.3770 408.7804 408.9387 421.7620 456.3956 457.6327 479.5465 490.7570 511.4331 511.5129 528.3964 612.5624 614.6524 618.2913 624.6498 635.1967 653.1045 666.5643 672.3444 708.3283 715.2498 715.3225 729.8076 734.1108 779.4613 782.5934 787.4807 790.9734 824.2971 824.3126 835.9818 836.2707 863.3599 887.3324 910.3301 913.7969 914.0382 960.8394 960.8849 974.7674 975.1324 991.5975 991.6770 1001.1115 1016.8896 1029.0023 1057.9853 1058.0125 1065.5551 1071.1729 1098.6756 1107.5727 1114.9661 1142.0687 1168.8352 1175.8217 1183.1277 1183.2254 1218.7527 1244.7652 1245.4597 1252.1752 1276.4735 1293.8302 1294.6943 1316.0200 1332.0931 1337.2707 1365.9729 1372.4944 1379.8549 1399.0214 1399.0363 1411.9298 1429.0819 1468.9689 1470.8545 1486.5243 1511.3843 1532.4755 1535.2488 1545.7132 1548.0733 1564.2671 1576.0489 1576.0577 1595.9032 1595.9458 1617.5891 2990.6670 2990.7684 3128.8570 3128.8723 3134.1987 3154.1546 3154.1757 3154.7085 3170.1396 3170.1624 3175.0584 3175.1024 3188.6859 3191.8137 3350.1485 3350.4410 6.6166 17.5513 5.3651 3.8696 4.9436 8.9223 9.7152 6.3120 10.8277 4.3652 8.5484 10.1258 7.0942 4.5252 5.7286 14.3762 5.4880 5.8268 3.4457 6.0607 4.0127 10.0504 5.2250 5.0977 4.8715 7.9944 5.7591 9.0142 2.9143 2.9272 3.4540 4.6105 6.0745 7.6878 7.2558 2.7577 2.7573 7.0201 8.0883 7.3682 3.4836 7.2721 7.7353 4.0722 6.7895 7.0630 5.7436 3.2017 3.1896 1.3067 1.3280 7.8366 5.5112 6.3061 1.3404 1.3225 1.3248 1.4131 1.4044 4.2175 4.4488 1.3997 1.5140 1.4999 1.4012 1.4007 1.3685 1.3675 4.6831 4.6677 1.3536 1.3205 2.8681 2.6844 2.6078 4.4581 5.5552 3.2051 1.4998 1.5686 2.4037 2.9307 1.1628 1.1176 1.1163 2.6775 1.9821 2.6439 1.8435 3.5398 1.3217 1.3641 1.7767 2.1335 2.6508 4.4363 3.0616 3.8279 4.0323 4.0499 2.1061 2.9532 2.3437 2.2725 2.9166 6.9388 2.6802 2.1439 5.9968 7.2514 4.9686 6.0222 5.8354 6.0563 6.0602 6.1189 1.0867 1.0868 1.0897 1.0897 1.0873 1.0879 1.0879 1.0942 1.0953 1.0953 1.0973 1.0973 1.0936 1.0958 1.0732 1.0731 0.0002 0.0019 0.0008 0.0016 0.0028 0.0064 0.0143 0.0187 0.0635 0.0373 0.0766 0.0976 0.0766 0.0787 0.1223 0.3352 0.1427 0.1942 0.1150 0.2056 0.1526 0.5338 0.2955 0.3559 0.3411 0.5995 0.4418 0.7564 0.2869 0.2884 0.3620 0.5658 0.7495 1.0416 1.0296 0.4250 0.4251 1.1548 1.7882 1.6401 0.7846 1.6718 1.8388 1.0234 1.7773 1.8811 1.6979 0.9650 0.9616 0.4101 0.4217 2.8052 1.9887 2.3041 0.4941 0.5294 0.5304 0.5818 0.5787 1.8522 2.0638 0.6834 0.7448 0.7383 0.7621 0.7620 0.7661 0.7661 2.7130 2.7045 0.7993 0.8045 1.7893 1.7703 1.7199 2.9823 3.7555 2.2794 1.0840 1.1489 1.8472 2.3590 0.9472 0.9217 0.9208 2.3432 1.8094 2.4163 1.7030 3.3983 1.3036 1.3472 1.8130 2.2306 2.7929 4.8771 3.3980 4.2942 4.6500 4.6704 2.4737 3.5535 2.9797 2.8966 3.7973 9.3386 3.7085 2.9772 8.4416 10.2389 7.1631 8.8135 8.5402 9.0880 9.0944 9.4332 5.7268 5.7273 6.2852 6.2852 6.2930 6.3769 6.3767 6.4160 6.4854 6.4855 6.5172 6.5174 6.5517 6.5777 7.0967 7.0975 0.0854 0.0703 0.0000 0.9447 0.0000 0.0118 0.8543 0.0000 0.4112 0.0000 2.7133 0.2455 6.8436 7.2124 0.0000 7.3105 6.1337 23.3005 0.0027 1.2463 29.8852 5.7047 2.1232 0.0001 3.2864 11.7780 0.0931 0.0000 0.0161 0.0000 1.2209 0.0004 74.2346 6.4928 54.2065 55.7905 0.0040 0.2859 2.2049 0.2341 6.0458 6.2118 4.0199 0.0002 0.7880 10.4406 5.7970 0.1455 0.0000 0.0021 170.4214 61.0717 0.0001 18.0498 79.5737 1.5965 25.5318 0.0001 56.7268 12.7368 5.5859 0.0001 105.7188 0.0352 10.5004 0.0718 0.0132 0.0001 95.9603 21.1348 6.7973 0.0004 11.5263 27.5775 103.7648 17.8300 3.6693 1.2446 74.2297 4.6945 472.5214 181.1307 0.3703 3.4800 0.7335 0.2775 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