Gaussian 09 GINC-KIMIK2065 CBGUSER 000104244 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 360.24169999999975 0 1 AuxInfo=1/0/N:16,17,21,11,12,18,19,14,27,24,26,28,20,23,25,22,15,10,13,9,5,7,6,4,8,1,2,3/E:(1,2)(4,5)(27,28)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,22.2,23.2,26.1,27.1,28.1/rA:48O1O1O1NNN2N2NN1C3CCC3C3C3CCC3C3C3CC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;;s4;s4;s4;s5s10;s10;s6s13;s11;s12;s14;s15s18;s1s5;s20;s7;s22;s22;s8;s23s25;s24s25;s9s23;s11;s11;s12;s12;s14;s16;s16;s16;s17;s17;s17;s18;s19;s5;s21;s21;s21;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29578.inp" -scrdir="/scratch/" chk=000104244.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000104244 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 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 4 4 4 5 5 5 6 6 7 8 9 10 10 11 11 11 12 12 12 13 14 14 15 16 16 16 17 17 17 18 18 19 20 21 21 21 22 22 23 23 24 24 25 25 26 27 20 8 8 10 11 12 13 20 42 7 15 22 25 28 13 14 16 29 30 17 31 32 15 18 33 19 34 35 36 37 38 39 19 40 41 21 43 44 45 23 24 26 28 27 46 26 27 47 48 1.2268 1.2547 1.2549 1.4133 1.4479 1.448 1.4003 1.3981 1.0181 1.2522 1.4054 1.4019 1.42 1.1591 1.395 1.3948 1.5166 1.097 1.0959 1.5166 1.0971 1.0925 1.3928 1.395 1.0868 1.393 1.0948 1.0942 1.0948 1.0945 1.0951 1.0953 1.3947 1.0861 1.0867 1.5082 1.0935 1.0934 1.0938 1.3949 1.3947 1.3949 1.4318 1.3948 1.0864 1.395 1.395 1.0885 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 10 10 11 13 13 20 7 6 2 2 3 4 4 13 4 4 4 16 16 29 4 4 4 17 17 31 5 5 10 10 10 18 6 6 13 11 11 11 34 34 35 12 12 12 37 37 38 14 14 19 15 15 18 1 1 5 20 20 20 43 43 44 7 7 23 22 22 26 22 22 27 8 8 26 23 23 25 24 24 25 4 4 4 5 5 5 6 7 8 8 8 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 11 12 12 20 42 42 15 22 3 25 25 13 14 14 16 29 30 29 30 30 17 31 32 31 32 32 10 15 15 18 33 33 13 19 19 34 35 36 35 36 36 37 38 39 38 39 39 19 40 40 18 41 41 5 21 21 43 44 45 44 45 45 23 24 24 26 28 28 27 46 46 26 27 27 25 47 47 25 48 48 120.3261 120.3187 119.352 127.9609 114.117 116.0604 109.837 109.8574 122.0361 118.9844 118.9795 121.0273 118.9774 119.9952 110.1422 110.3238 111.8018 108.9408 109.7231 105.7905 110.1449 110.1484 113.4819 108.8805 108.5027 105.5009 120.1062 120.0379 119.8559 120.002 121.1238 118.8694 120.9126 118.7984 120.2889 110.122 111.1795 111.4054 107.5518 107.987 108.4576 110.3066 111.4103 111.1911 107.9071 108.0588 107.8305 120.0029 120.0025 119.9944 119.8551 120.7296 119.4152 127.6106 120.7907 111.5984 109.8062 109.8062 109.7739 108.9915 109.5248 108.9183 121.2428 118.7579 119.9993 120.0016 121.0782 118.9203 120.0079 120.6767 119.3153 120.0404 119.9695 119.99 120.0016 118.9059 121.0925 119.9996 117.967 122.0334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A81 A82 9 9 28 28 23 23 4 4 -1 -2 179.9997 estimate D2E/DX2|estimate D2E/DX2 180.009 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 11 11 12 12 10 10 10 12 12 12 10 10 10 11 11 11 20 20 42 42 13 13 42 42 15 7 7 6 6 2 2 3 3 4 4 14 14 4 4 13 13 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 5 5 10 10 10 10 33 33 6 6 13 13 14 14 40 40 1 1 1 5 5 5 7 7 24 24 7 7 23 23 22 22 28 28 22 22 46 46 8 8 27 27 8 8 26 26 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 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 15 15 15 15 18 18 18 18 20 20 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 20 20 20 20 7 15 15 22 22 25 25 25 25 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 13 14 13 14 16 29 30 16 29 30 17 31 32 17 31 32 10 15 10 15 1 21 1 21 22 13 19 23 24 26 27 26 27 5 15 5 15 18 33 18 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 6 19 6 19 19 40 19 40 18 41 18 41 15 41 15 41 43 44 45 43 44 45 26 28 26 28 27 46 27 46 25 47 25 47 25 48 25 48 23 47 23 47 24 48 24 48 119.9937 -59.9896 -60.6599 119.3568 -80.9083 158.7909 41.3587 99.739 -20.5618 -137.9939 -80.897 158.9875 40.9678 98.4557 -21.6597 -139.6795 -90.0207 90.008 106.2873 -73.684 0.1842 -179.9973 163.6076 -16.5739 179.9924 -89.9337 90.0017 89.9799 -90.0023 -179.9317 -0.0039 0.0507 179.9785 0.0239 179.9953 -179.993 -0.0216 179.9991 -0.8073 0.0157 179.2092 -175.4176 65.4783 -55.6249 -54.2864 -173.3905 65.5064 61.096 -58.0081 -179.1113 -177.1219 63.06 -57.2561 -56.2435 -176.0616 63.6223 58.1055 -61.7125 177.9714 -0.0735 179.992 179.9551 0.0206 -0.0088 179.8005 -179.2204 0.5889 -179.9495 0.1624 -0.0137 -179.9018 0.0077 179.8973 -179.8016 0.088 -117.6886 2.1357 121.8498 62.4788 -177.6969 -57.9828 -179.9777 0.0198 0.0042 -179.9982 179.9832 -0.1591 0.0008 179.8585 -0.0011 179.9761 -179.9987 -0.0215 -0.009 179.9854 -179.8686 0.1258 179.9207 -0.0559 -0.0071 -179.9837 -179.9158 0.0901 0.0121 -179.9821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 112276 LenC2= 17537 LenP2D= 53978. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 3.65D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00147 0.00467 0.00486 0.00663 0.00782 0.01286 0.01410 0.01427 0.01660 0.01933 0.01943 0.01997 0.02036 0.02108 0.02135 0.02140 0.02150 0.02153 0.02156 0.02157 0.02158 0.02163 0.02170 0.02194 0.02205 0.02340 0.02571 0.03363 0.03960 0.04345 0.04599 0.04856 0.05566 0.05580 0.05614 0.05713 0.05755 0.05785 0.06171 0.06912 0.06972 0.07499 0.07618 0.09511 0.09642 0.09934 0.12964 0.13182 0.13590 0.15072 0.15454 0.15859 0.15936 0.15973 0.15991 0.15996 0.16009 0.16017 0.16040 0.16056 0.16087 0.16129 0.16162 0.16246 0.16354 0.21890 0.22141 0.22416 0.22553 0.22984 0.23412 0.23610 0.24134 0.24559 0.24838 0.24988 0.25006 0.25020 0.25151 0.25478 0.26232 0.26530 0.29994 0.30838 0.30975 0.31300 0.31727 0.32943 0.33885 0.34110 0.34175 0.34225 0.34247 0.34286 0.34307 0.34356 0.34403 0.34419 0.34638 0.34983 0.35059 0.35149 0.35191 0.35216 0.35256 0.35326 0.35603 0.36764 0.38911 0.39285 0.40531 0.40712 0.41583 0.42352 0.42525 0.42943 0.43769 0.44575 0.44950 0.45341 0.45826 0.46221 0.46396 0.46492 0.46550 0.46658 0.47498 0.48543 0.51436 0.53641 0.59570 0.77704 0.81481 0.88167 0.90742 1.25405 4.31022 RFO step: Lambda=-1.83059175D-08. 1 2 0.00107035 0.00000063 0.00000054 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 2.38544 2.44113 2.44173 2.64294 2.79929 2.79475 2.66888 2.67576 1.94819 2.49110 2.65707 2.67848 2.79753 2.26170 2.73894 2.69604 2.91662 2.10393 2.08622 2.92354 2.09294 2.08094 2.73353 2.67587 2.06833 2.69717 2.08903 2.08350 2.08785 2.08974 2.08760 2.08760 2.64387 2.06952 2.06390 2.87887 2.08165 2.08195 2.09083 2.72787 2.69094 2.67490 2.71425 2.64825 2.06644 2.66005 2.67305 2.06628 2.06486 2.09580 2.11920 2.05922 2.19195 2.02134 2.02073 2.02733 1.99519 2.16929 2.05472 2.05917 2.14609 2.09986 2.03723 1.97193 1.94396 1.87141 1.91549 1.88481 1.87205 1.96669 1.92425 1.89092 1.91542 1.89879 1.86462 2.14481 2.06062 2.07775 2.14077 2.06668 2.07281 2.00806 2.15856 2.11629 1.90712 1.91549 1.96165 1.90332 1.87443 1.90071 1.91563 1.93570 1.95346 1.88946 1.87843 1.88912 2.10428 2.07829 2.09876 2.07066 2.07263 2.13987 2.14214 2.14725 1.99370 1.97309 1.90085 1.90260 1.92093 1.89005 1.87366 2.21630 1.99606 2.07073 2.08876 2.14706 2.04736 2.12464 2.04265 2.11590 2.07350 2.08172 2.12796 2.08666 2.11248 2.08405 2.06760 2.12999 2.08559 3.26103 3.14286 2.55520 -0.59056 -0.73284 2.40458 -2.42329 1.69445 -0.34870 0.85979 -1.30566 2.93438 -1.93889 2.19772 0.16291 1.05922 -1.08736 -3.12216 -0.74234 2.39550 2.74664 -0.39869 -0.02283 3.10368 2.77148 -0.38520 -3.10256 3.14158 -0.02500 0.05399 -3.10334 -3.13815 0.00376 0.00363 -3.13764 -0.21855 2.92682 2.92707 -0.21074 -3.01646 0.04204 0.12121 -3.10347 3.03380 0.94755 -1.17036 -1.06840 3.12853 1.01062 0.96700 -1.11925 3.04602 3.12029 1.03330 -1.07840 -1.01139 -3.09838 1.07310 1.02301 -1.06398 3.10751 0.13565 -2.98161 -3.00954 0.15639 0.03462 3.11103 -3.02360 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0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00003 -0.00002 -0.00002 0.00004 -0.00002 -0.00001 0.00003 0.00003 0.00004 -0.00005 -0.00006 0.00010 -0.00006 -0.00004 0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00010 -0.00013 -0.00027 0.00022 0.00007 0.00045 0.00044 0.00044 0.00012 0.00011 0.00011 -0.00030 -0.00031 -0.00033 0.00004 0.00003 0.00001 -0.00038 -0.00029 -0.00007 0.00002 0.00007 0.00014 -0.00025 -0.00018 0.00017 0.00016 0.00011 0.00073 0.00072 0.00001 0.00001 -0.00004 -0.00004 0.00036 0.00027 0.00050 0.00041 -0.00014 -0.00015 -0.00028 -0.00029 0.00042 0.00029 0.00037 0.00045 0.00033 0.00041 0.00039 0.00026 0.00034 -0.00030 -0.00029 -0.00029 -0.00030 -0.00029 -0.00029 -0.00025 -0.00024 -0.00024 -0.00043 -0.00037 -0.00034 -0.00029 0.00002 0.00000 0.00003 0.00001 0.00009 0.00006 0.00003 0.00000 0.00011 0.00014 0.00013 0.00016 -0.00177 -0.00181 -0.00189 -0.00184 -0.00187 -0.00195 0.00002 -0.00005 0.00002 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00005 0.00005 -0.00002 0.00002 -0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00003 -0.00001 2.38543 2.44115 2.44175 2.64295 2.79934 2.79476 2.66891 2.67576 1.94819 2.49111 2.65711 2.67847 2.79749 2.26170 2.73892 2.69609 2.91663 2.10391 2.08623 2.92353 2.09292 2.08094 2.73352 2.67585 2.06834 2.69717 2.08903 2.08349 2.08786 2.08974 2.08761 2.08760 2.64386 2.06952 2.06389 2.87887 2.08164 2.08197 2.09082 2.72786 2.69094 2.67490 2.71425 2.64825 2.06645 2.66005 2.67306 2.06628 2.06486 2.09581 2.11917 2.05927 2.19189 2.02129 2.02075 2.02738 1.99523 2.16928 2.05473 2.05918 2.14620 2.09980 2.03718 1.97200 1.94397 1.87142 1.91545 1.88477 1.87204 1.96665 1.92425 1.89089 1.91544 1.89880 1.86465 2.14484 2.06056 2.07777 2.14085 2.06660 2.07281 2.00799 2.15858 2.11635 1.90708 1.91550 1.96165 1.90344 1.87442 1.90064 1.91563 1.93568 1.95346 1.88946 1.87844 1.88913 2.10426 2.07829 2.09879 2.07064 2.07261 2.13991 2.14212 2.14724 1.99372 1.97312 1.90088 1.90255 1.92087 1.89015 1.87360 2.21625 1.99609 2.07074 2.08876 2.14705 2.04737 2.12463 2.04266 2.11589 2.07349 2.08173 2.12796 2.08666 2.11249 2.08404 2.06761 2.12999 2.08559 3.26108 3.14276 2.55507 -0.59084 -0.73262 2.40465 -2.42284 1.69488 -0.34826 0.85991 -1.30555 2.93449 -1.93919 2.19741 0.16258 1.05926 -1.08733 -3.12216 -0.74272 2.39521 2.74657 -0.39868 -0.02275 3.10381 2.77123 -0.38539 -3.10238 -3.14144 -0.02490 0.05471 -3.10262 -3.13814 0.00377 0.00359 -3.13768 -0.21819 2.92709 2.92758 -0.21033 -3.01661 0.04189 0.12093 -3.10376 3.03422 0.94784 -1.16999 -1.06795 3.12886 1.01103 0.96739 -1.11899 3.04637 3.11998 1.03301 -1.07869 -1.01170 -3.09867 1.07281 1.02276 -1.06421 3.10727 0.13522 -2.98198 -3.00988 0.15610 0.03464 3.11103 -3.02357 0.05281 -3.11408 0.01967 0.00096 3.13471 -0.09675 3.05301 3.11082 -0.02261 -2.81530 -0.67431 1.36485 0.34137 2.48236 -1.76167 3.12150 -0.02305 -0.00376 3.13488 -3.12820 0.01272 -0.00093 3.13999 0.00469 -3.13870 -3.13412 0.00567 0.00456 -3.13918 -3.13633 0.00311 3.14094 0.00112 -0.00099 -3.14081 3.13763 -0.00187 -0.00363 3.14006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000007 0.005136 0.001070 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.656879e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 4 4 4 5 5 5 6 6 7 8 9 10 10 11 11 11 12 12 12 13 14 14 15 16 16 16 17 17 17 18 18 19 20 21 21 21 22 22 23 23 24 24 25 25 26 27 20 8 8 10 11 12 13 20 42 7 15 22 25 28 13 14 16 29 30 17 31 32 15 18 33 19 34 35 36 37 38 39 19 40 41 21 43 44 45 23 24 26 28 27 46 26 27 47 48 1.2623 1.2918 1.2921 1.3986 1.4813 1.4789 1.4123 1.416 1.0309 1.3182 1.4061 1.4174 1.4804 1.1968 1.4494 1.4267 1.5434 1.1134 1.104 1.5471 1.1075 1.1012 1.4465 1.416 1.0945 1.4273 1.1055 1.1025 1.1048 1.1058 1.1047 1.1047 1.3991 1.0951 1.0922 1.5234 1.1016 1.1017 1.1064 1.4435 1.424 1.4155 1.4363 1.4014 1.0935 1.4076 1.4145 1.0934 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 10 10 11 13 13 20 7 6 2 2 3 4 4 13 4 4 4 16 16 29 4 4 4 17 17 31 5 5 10 10 10 18 6 6 13 11 11 11 34 34 35 12 12 12 37 37 38 14 14 19 15 15 18 1 1 5 20 20 20 43 43 44 7 7 23 22 22 26 22 22 27 8 8 26 23 23 25 24 24 25 4 4 4 5 5 5 6 7 8 8 8 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 11 12 12 20 42 42 15 22 3 25 25 13 14 14 16 29 30 29 30 30 17 31 32 31 32 32 10 15 15 18 33 33 13 19 19 34 35 36 35 36 36 37 38 39 38 39 39 19 40 40 18 41 41 5 21 21 43 44 45 44 45 45 23 24 24 26 28 28 27 46 46 26 27 27 25 47 47 25 48 48 120.0804 121.4211 117.9844 125.5897 115.8142 115.7791 116.1577 114.316 124.2913 117.7267 117.982 122.9618 120.3133 116.7244 112.9832 111.3808 107.224 109.7494 107.9916 107.2608 112.6831 110.2511 108.3416 109.7453 108.7927 106.835 122.8884 118.0649 119.0464 122.6573 118.4123 118.7633 115.0536 123.6763 121.2543 109.2697 109.7495 112.3943 109.0522 107.3971 108.9028 109.7575 110.9074 111.9248 108.2583 107.6262 108.2385 120.5666 119.0773 120.2501 118.6401 118.7529 122.6054 122.7354 123.0283 114.2304 113.0499 108.9106 109.0109 110.0612 108.2917 107.3528 126.9844 114.3658 118.644 119.6771 123.0177 117.3051 121.7328 117.0352 121.2319 118.8027 119.2739 121.9233 119.5568 121.0361 119.4071 118.465 122.0393 119.4956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 9 28 23 4 -1 186.8431 -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 11 11 12 12 10 10 10 12 12 12 10 10 10 11 11 11 20 20 42 42 13 13 42 42 15 7 7 6 6 2 2 3 3 4 4 14 14 4 4 13 13 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 5 5 10 10 10 10 33 33 6 6 13 13 14 14 40 40 1 1 1 5 5 5 7 7 24 24 7 7 23 23 22 22 28 28 22 22 46 46 8 8 27 27 8 8 26 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 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 15 15 15 15 18 18 18 18 20 20 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 20 20 20 20 7 15 15 22 22 25 25 25 25 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 13 14 13 14 16 29 30 16 29 30 17 31 32 17 31 32 10 15 10 15 1 21 1 21 22 13 19 23 24 26 27 26 27 5 15 5 15 18 33 18 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 6 19 6 19 19 40 19 40 18 41 18 41 15 41 15 41 43 44 45 43 44 45 26 28 26 28 27 46 27 46 25 47 25 47 25 48 25 48 23 47 23 47 24 48 24 146.4022 -33.8368 -41.9888 137.7723 -138.8442 97.0846 -19.9793 49.2624 -74.8087 168.1273 -111.0903 125.9198 9.3343 60.6887 -62.3012 -178.8868 -42.5332 137.2523 157.371 -22.8435 -1.3079 177.8275 158.7941 -22.0705 -177.7635 -180.0005 -1.4325 3.0932 -177.8084 -179.8028 0.2157 0.2081 -179.7734 -12.522 167.6945 167.7089 -12.0745 -172.8305 2.4087 6.945 -177.8157 173.824 54.2906 -67.0567 -61.2148 179.2518 57.9044 55.4051 -64.1283 174.5243 178.7794 59.2037 -61.7878 -57.9486 -177.5244 61.4841 58.6142 -60.9615 178.047 7.7723 -170.8337 -172.4337 8.9603 1.9838 178.2487 -173.2395 3.0253 -178.4288 1.1231 0.0537 179.6056 -5.5499 174.9164 178.2291 -1.3046 -161.2033 -38.5315 78.3081 19.6642 142.336 -100.8245 178.8476 -1.3175 -0.2166 179.6182 -179.2324 0.7291 -0.053 179.9085 0.2694 -179.8336 -179.5748 0.3222 0.2628 -179.8633 -179.6971 0.1768 179.9633 0.0646 -0.0557 -179.9544 179.7708 -0.1064 -0.2101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.24169999999975 AuxInfo=1/0/N:16,17,21,11,12,18,19,14,27,24,26,28,20,23,25,22,15,10,13,9,5,7,6,4,8,1,2,3/E:(1,2)(4,5)(27,28)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,22.2,23.2,26.1,27.1,28.1/rA:48O1O1O1NNN2N2NN1C3CCC3C3C3CCC3C3C3CC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;;s4;s4;s4;s5s10;s10;s6s13;s11;s12;s14;s15s18;s1s5;s20;s7;s22;s22;s8;s23s25;s24s25;s9s23;s11;s11;s12;s12;s14;s16;s16;s16;s17;s17;s17;s18;s19;s5;s21;s21;s21;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.052230 0.000000 8.825491 2.195297 0.000000 3.885474 11.009741 11.498360 0.000000 2.356515 8.235145 8.875069 2.825863 0.000000 3.880716 6.829421 6.843222 4.878830 2.815723 0.000000 3.496535 6.309816 6.321382 5.384091 3.273852 1.252228 0.000000 7.816716 1.254681 1.254883 10.615020 7.917935 6.150045 5.611510 0.000000 6.959432 7.056363 5.877244 8.194785 6.636112 3.919216 3.606744 5.898822 0.000000 3.707061 10.202325 10.476412 1.413275 2.422076 3.705025 4.275250 9.683325 6.834376 0.000000 4.195520 11.891200 12.399493 1.447906 3.903643 5.923596 6.204984 11.507846 8.964363 2.481977 0.000000 4.511848 11.190812 11.847773 1.448009 3.040353 5.409058 6.074425 10.906548 9.023168 2.481973 2.499708 0.000000 3.011031 8.818327 9.132689 2.444563 1.400254 2.434374 3.048524 8.314216 5.943993 1.395022 3.561441 3.118593 0.000000 4.804861 10.945201 10.962375 2.419279 3.696450 4.190928 4.763198 10.294536 6.622040 1.394826 3.078692 3.535410 2.416021 0.000000 3.706743 8.198798 8.218736 3.712983 2.419315 1.405392 2.176605 7.534134 4.595885 2.412564 4.742880 4.427910 1.392793 2.785696 0.000000 3.268683 11.280075 11.914180 2.430805 3.837090 5.922969 5.919833 10.971919 8.909406 3.188887 1.516597 3.377907 3.815216 3.982875 4.961246 0.000000 5.937841 12.210722 12.742424 2.430919 4.225242 6.175616 7.019677 11.868166 9.604500 3.188803 3.366156 1.516586 4.012743 3.779691 5.110906 4.590565 0.000000 5.268548 10.449270 10.210152 3.699585 4.190008 3.687925 4.256323 9.672213 5.442320 2.416045 4.395504 4.733155 2.789756 1.394955 2.412451 5.093707 4.933101 0.000000 4.804529 9.103234 8.826335 4.202957 3.694792 2.408658 3.022333 8.301622 4.271320 2.789832 5.083627 5.095815 2.416047 2.415968 1.392972 5.507511 5.501584 1.394725 0.000000 1.226767 7.890517 8.744460 3.518458 1.398111 3.509166 3.485909 7.700113 7.066756 3.381446 4.193010 3.809095 2.514735 4.650905 3.378731 3.601675 5.205170 5.169058 4.648711 0.000000 2.381982 7.670710 8.861700 4.506631 2.404519 4.498598 4.525385 7.713779 8.111362 4.619396 5.195614 4.351882 3.768757 5.964256 4.616599 4.575037 5.729466 6.532411 5.961464 1.508190 0.000000 4.320582 4.940856 4.941723 6.641369 4.232679 2.173952 1.401914 4.209848 3.519833 5.593993 7.496062 7.187101 4.289260 6.131543 3.440361 7.114138 8.148159 5.568353 4.256156 4.263072 4.952997 0.000000 5.646258 4.721574 4.122618 7.779167 5.509918 3.052008 2.437122 3.714631 2.590855 6.614992 8.637721 8.374264 5.376419 6.937338 4.296361 8.322229 9.220815 6.135620 4.774653 5.639497 6.337449 1.394881 0.000000 4.187367 4.121178 4.721643 6.960025 4.281435 3.020550 2.406669 3.714049 4.848272 6.127651 7.813654 7.314575 4.766420 6.909556 4.256688 7.286976 8.393941 6.565778 5.318253 4.023545 4.302455 1.394730 2.415866 0.000000 6.544278 2.305925 2.306038 9.251681 6.605605 4.764499 4.191545 1.419999 4.824139 8.290761 10.136898 9.607320 6.932385 8.885565 6.135981 9.637877 10.572955 8.276151 6.915265 6.439338 6.614520 2.789850 2.416076 2.416069 0.000000 6.630229 3.570198 2.728528 9.014295 6.574034 4.278021 3.706886 2.438353 3.486195 7.904384 9.894049 9.510553 6.613270 8.294841 5.600461 9.507766 10.378822 7.509255 6.135920 6.591601 7.054992 2.416009 1.394863 2.789697 1.394958 0.000000 5.441679 2.727113 3.569836 8.317603 5.584640 4.255634 3.686907 2.437546 5.380348 7.501223 9.183310 8.592068 6.127597 8.271591 5.570068 8.616018 9.651602 7.864644 6.567822 5.275650 5.302705 2.415910 2.789729 1.394811 1.395032 2.416081 0.000000 6.274457 5.985819 5.003252 7.907262 6.021523 3.316010 2.861219 4.872626 1.159105 6.612800 8.725153 8.643335 5.549500 6.641126 4.274454 8.555223 9.346394 5.616974 4.315269 6.337691 7.257265 2.461190 1.431750 3.733802 3.716536 2.434566 4.221312 0.000000 5.021831 12.746722 13.346323 2.098350 4.658435 6.874922 7.215756 12.420451 10.021488 3.369027 1.096962 2.581635 4.463856 3.930698 5.706503 2.140889 3.222510 5.303392 6.058074 4.926663 5.710264 8.476875 9.649513 8.713712 11.068607 10.883036 10.062497 9.772277 0.000000 4.800922 12.380986 12.719518 2.115678 4.571820 6.170506 6.423105 11.903080 8.829009 2.693957 1.095909 3.333849 3.924483 2.764414 4.888243 2.150089 3.894772 4.021320 4.930930 4.938439 6.091112 7.779951 8.811470 8.265739 10.504737 10.126792 9.655601 8.726614 1.748888 0.000000 4.711001 11.678673 12.486941 2.096349 3.651500 6.254966 6.804044 11.485955 9.917940 3.367974 2.582017 1.097075 3.974082 4.433598 5.341418 3.235477 2.140189 5.693841 6.071981 4.083990 4.397310 7.873381 9.128005 7.864919 10.216919 10.223375 9.113268 9.485516 2.307572 3.567876 0.000000 4.224508 10.313990 11.045479 2.133286 2.421446 4.853807 5.578902 10.079552 8.641823 2.718352 3.353941 1.092481 2.841616 3.930211 4.099062 3.938487 2.131935 4.918174 4.987328 3.288217 3.628652 6.556905 7.765120 6.567449 8.824885 8.816985 7.782801 8.160033 3.576896 4.209650 1.742903 0.000000 5.578918 12.024522 12.037043 2.658992 4.584975 5.277426 5.824683 11.375869 7.536857 2.166551 2.958745 3.748422 3.408388 1.086846 3.872334 4.105759 3.734206 2.142691 3.393085 5.476092 6.749005 7.202752 7.992699 7.973979 9.964947 9.359080 9.343067 7.636212 3.626542 2.371849 4.535464 4.386069 0.000000 4.074739 12.117689 12.763203 3.378008 4.915306 6.925104 6.830729 11.824221 9.712175 4.174530 2.154278 4.272946 4.873988 4.784259 5.959764 1.094756 5.372403 5.889168 6.403994 4.562755 5.449023 8.011884 9.195209 8.179473 10.504441 10.374371 9.485607 9.396518 2.438707 2.493431 3.969725 4.925390 4.733256 0.000000 2.647137 10.554966 11.079762 2.747382 3.552010 5.234693 5.078896 10.182115 7.978575 2.999933 2.167121 3.899816 3.396599 3.712128 4.340237 1.094193 5.132452 4.593403 4.861801 3.239360 4.444627 6.281959 7.439486 6.547859 8.834846 8.639502 7.884633 7.634144 3.060135 2.489251 3.992355 4.289883 4.024012 1.765852 0.000000 2.933708 10.881308 11.701517 2.674547 3.543602 5.957492 5.966886 10.686029 9.219914 3.555894 2.170400 3.199185 3.917650 4.613557 5.164680 1.094809 4.584827 5.712312 5.944270 3.097578 3.776648 7.037364 8.332329 7.004893 9.403224 9.427362 8.277278 8.739445 2.530136 3.071121 2.847534 3.564201 4.860068 1.771250 1.776064 0.000000 6.581928 12.530294 13.172432 3.380200 4.792912 6.831393 7.723757 12.266531 10.376631 4.167453 4.274567 2.156427 4.806861 4.833618 5.899843 5.387956 1.094529 5.924189 6.390020 5.729993 5.994443 8.753108 9.845211 8.877044 11.027706 10.928128 10.064603 10.060155 3.976057 4.896323 2.452767 2.456602 4.815103 6.142951 6.000782 5.212024 0.000000 6.126073 11.909467 12.282368 2.732011 4.189661 5.674397 6.631832 11.482969 8.923093 2.984088 3.864300 2.170635 3.731371 3.338539 4.599258 5.115350 1.095051 4.289900 4.839417 5.368924 6.013553 7.754333 8.716160 8.128906 10.183998 9.887494 9.373869 8.736622 3.957229 4.206431 3.063886 2.496577 3.386047 5.969129 5.465037 5.213716 1.770364 0.000000 6.471711 13.128645 13.610027 2.683843 5.010246 6.918750 7.696216 12.752756 10.166045 3.573404 3.185311 2.168086 4.652211 3.897341 5.735511 4.574895 1.095287 5.145985 5.945819 5.896573 6.519907 8.904884 9.958845 9.222367 11.426832 11.172077 10.520802 9.991152 2.823517 3.524697 2.513986 3.055308 3.544100 5.182997 5.216572 4.740115 1.772258 1.770114 0.000000 6.265655 11.208804 10.797079 4.571529 5.276110 4.560474 5.076197 10.357460 5.622392 3.400284 5.110875 5.616163 3.875859 2.154231 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6.091522 5.517681 4.069422 2.997833 5.495766 6.881404 5.378179 6.080712 5.428584 5.322306 6.020966 5.865697 4.701944 0.000000 3.341065 9.376696 8.001573 5.058848 2.580739 4.362509 5.500278 8.173294 2.397534 4.998767 6.210571 4.609140 3.986322 6.311845 4.755478 6.213623 5.959553 6.798522 6.158828 2.201903 1.101559 5.643885 4.864069 7.033068 7.115292 5.766831 7.684115 3.473006 7.113143 6.542607 4.287201 3.955686 7.149611 7.225207 5.494724 6.264973 5.978344 6.478156 6.714169 7.885706 6.850021 2.225441 0.000000 2.660434 10.717017 9.388669 5.122510 3.308120 5.444002 6.611836 9.547238 4.054472 5.284654 5.917680 4.893308 4.581019 6.565169 5.551700 5.567929 6.332250 7.225712 6.824837 2.150010 1.101720 6.913781 6.282535 8.268139 8.490286 7.201064 8.982741 4.999484 6.938813 6.146139 4.285032 4.622591 7.257465 6.436549 4.639655 5.721670 6.471814 7.027285 6.836977 8.268054 7.612110 3.439575 1.805495 0.000000 2.894855 11.111919 9.729207 4.445223 3.056935 5.517790 6.780538 9.909717 4.040285 4.884654 5.374811 3.744776 4.347545 6.295165 5.505831 5.038943 4.998502 7.118695 6.807314 2.154796 1.106422 7.154130 6.507775 8.571853 8.825105 7.480020 9.328815 5.117501 6.238439 5.903909 3.064481 3.421193 6.917573 6.037922 4.353743 4.888001 4.934014 5.761766 5.580088 8.191072 7.677131 3.229709 1.789595 1.779067 0.000000 8.412737 4.857995 5.781575 8.496695 6.536471 3.836434 2.525812 4.672807 5.823261 7.188247 9.657174 8.955988 6.091142 7.100421 4.717015 10.774342 9.879900 5.993957 4.671947 7.711536 8.327590 2.153849 3.442291 1.093515 3.424802 3.920064 2.179183 4.678421 10.168669 9.388047 9.619919 8.158290 8.091912 11.585246 10.467799 11.283239 10.337052 9.437736 10.756141 6.339396 3.838574 5.993645 7.719946 8.861823 9.164243 0.000000 8.174735 3.962305 2.415583 9.172318 6.302235 4.951983 4.736160 2.680029 3.387907 8.360432 10.558832 8.955576 6.926441 9.105839 6.342195 11.140581 10.025685 8.677320 7.353892 7.044063 6.664370 3.472489 2.189789 3.920095 2.165297 1.093429 3.447534 2.659871 11.287302 10.657261 9.178436 7.942987 10.188813 12.152326 10.573122 11.328050 10.029328 9.996178 11.035599 9.514811 7.206285 5.298528 5.625663 7.086036 7.345070 5.013304 0.000000 10.179926 2.432897 3.980348 10.593527 8.244291 5.725138 4.574740 2.697938 6.564658 9.374757 11.848756 10.849188 8.125272 9.480293 6.887515 12.842617 11.800591 8.467355 7.104008 9.318145 9.583289 3.467169 3.946301 2.186898 2.171814 3.446359 1.092675 5.380778 12.420190 11.655787 11.405181 9.934948 10.510629 13.719127 12.437427 13.272665 12.096714 11.425822 12.756522 8.873831 6.352310 7.485170 8.770225 10.041175 10.416397 2.548067 4.331152 0.000000 0.4216811 0.0739199 0.0666566 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= 302 303 303 303 303 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 112276 LenC2= 17050 LenP2D= 52230. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 4.16D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 297 297 297 297 299 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1287.70728789127 -1287.74278686468 -0.035498973405 -1285.20512897692 2.537657887754 -1288.04183557983 -2.836706602911 -1286.45849496991 1.583340609920 -1288.27283426385 -1.814339293934 -1288.29643059075 -0.023596326905 -1288.32129029043 -0.024859699681 -1288.33995338370 -0.018663093262 -1288.34272461129 -0.002771227591 -1288.34306791646 -0.000343305176 -1288.34311750929 -0.000049592831 -1288.34314427586 -0.000026766564 -1288.34316617155 -0.000021895695 -1288.34317890621 -0.000012734655 -1288.34333705497 -0.000158148760 -1288.34334555065 -0.000008495681 -1288.34333595322 0.000009597426 -1288.34334792137 -0.000011968149 -1288.34334850575 -0.000000584372 -1288.34334854387 -0.000000038129 -1288.34334855077 -0.000000006898 -1288.34334855098 -0.000000000208 -1288.34334855115 -0.000000000169 -1288.34334855113 0.000000000018 -1288.34334855 25 1.284421412595e+03 -8.060131349472e+03 2.959022747115e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329686 IEndB= 329686 NGot= 402653184 MDV= 402442859 LenX= 402442859 LenY= 402340018 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. Integral accuracy reduced to 1.0D-05 until final iterations. 2.81093856e+00 1.05091930e+00 -1.23565137e+00 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 8 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001707482 -0.019895999 0.045389402 -0.002066442 0.051094135 -0.005487670 -0.030918581 -0.040897776 0.000093820 -0.010927666 -0.003165789 -0.005167490 -0.013946756 0.016380719 -0.005024929 0.021729982 -0.002694534 -0.039792762 -0.023767972 0.003671919 0.036961450 -0.004924759 0.000221808 -0.000561008 0.015592722 -0.077098060 0.009545023 0.030075586 0.010352752 0.002146661 0.005088181 0.001840846 0.004832035 0.005551782 0.003693721 -0.002735813 -0.005588420 -0.002830741 0.002046044 0.003246048 -0.017779223 0.005769739 0.022579580 -0.018687584 -0.004304898 0.001237807 0.002474550 0.013902916 0.007392201 -0.001795383 -0.011452866 0.005263352 -0.004943771 0.002325580 -0.009512068 -0.014475210 -0.001082242 0.000933665 0.011645869 -0.034969467 -0.000637354 0.006867506 -0.002287599 -0.009167806 0.015779373 0.006994751 -0.005361511 -0.016060928 0.003559822 -0.003160296 0.009269891 0.000000043 0.024152838 -0.009320735 0.004283526 -0.013445810 -0.009038482 -0.000125949 0.008805698 0.016201980 0.000032196 -0.011811869 0.069732255 -0.008975622 0.005712174 0.001402580 -0.005487144 0.000609092 -0.007803863 0.001891105 0.002124851 0.005190511 0.004921144 -0.009909360 0.001733006 -0.000281843 0.005933141 0.002061431 -0.000041539 0.004459053 0.002482829 0.007796179 -0.006147087 -0.000440727 0.000306188 -0.002059137 0.004710202 -0.002281105 0.003045869 0.003718027 -0.007984291 -0.003381726 -0.005081178 -0.001534036 0.005415131 -0.001870199 0.002567919 0.000569650 -0.006049178 0.000481644 -0.006204399 -0.002084489 -0.000432575 0.000970017 0.007740063 -0.004420420 -0.005546717 0.003277118 -0.007639422 -0.001038643 0.001749040 0.002942482 0.003509777 0.004422921 -0.005827113 0.004869662 0.001199698 0.001521904 -0.004543994 0.000411765 -0.000963862 -0.006506964 0.002687333 -0.001449909 0.077098060 0.014787691 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1288.42232503643 -1288.42235595191 -0.000030915478 -1288.42235088779 0.000005064113 -1288.42235614447 -0.000005256682 -1288.42235617787 -0.000000033398 -1288.42235623441 -0.000000056536 -1288.42235623860 -0.000000004191 -1288.42235623901 -0.000000000409 -1288.42235623913 -0.000000000118 -1288.42235623924 -0.000000000117 -1288.42235623920 0.000000000041 -1288.42235624 11 1.282331464000e+03 -7.940481766457e+03 2.901014342036e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329686 IEndB= 329686 NGot= 402653184 MDV= 402442859 LenX= 402442859 LenY= 402340018 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 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 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 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 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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13251 0.85917 0.97288 0.86570 1.03608 1.29721 1.04614 0.28476 0.42184 0.31260 1.13277 0.85881 0.99212 0.93071 1.09753 1.07861 1.10772 0.30330 0.33642 0.36385 1.13277 0.85881 0.99224 0.92992 1.36569 0.95351 0.96470 0.44862 0.26872 0.28662 1.15908 0.83118 0.80188 0.74536 0.94534 1.20282 0.94446 0.07944 0.38206 0.08641 1.15917 0.83103 0.82201 0.78006 1.05154 0.95941 1.09954 0.27609 0.11510 0.37304 1.15987 0.83003 0.89615 0.82860 0.91443 1.01855 0.92896 0.00265 0.25429 0.28266 1.15993 0.82997 0.89997 0.85600 0.88138 1.01598 0.95272 -0.00614 0.24221 0.26296 1.15966 0.83047 0.89374 0.64631 0.99482 0.95541 0.96059 0.16202 0.16948 0.20712 1.16034 0.82968 0.93976 0.78994 0.94514 0.91383 0.87503 0.18009 0.20242 0.22599 1.17437 0.81401 0.76294 0.31349 0.86123 0.85895 0.85484 -0.12658 -0.00012 0.07172 1.17433 0.81426 0.73292 0.63295 0.81306 0.91083 0.90490 0.07730 0.12067 0.16533 1.17431 0.81424 0.73026 0.65280 0.94747 0.92632 0.76179 0.15695 0.15054 0.05366 1.17436 0.81388 0.75838 0.37998 0.93440 0.82153 0.80810 -0.02242 0.00238 0.14520 1.17437 0.81402 0.75338 0.56839 0.94470 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0.19525 1.17439 0.81404 0.75761 0.56566 0.95996 0.84086 0.81115 0.14411 0.13584 0.14636 1.17462 0.81355 0.79240 0.32014 0.85937 0.84136 0.81287 0.15944 0.18115 0.19895 0.51526 0.28379 0.51563 0.25730 0.51607 0.25678 0.51613 0.23850 0.51618 0.23683 0.50930 0.27691 0.50500 0.21790 0.51309 0.27557 0.50874 0.27082 0.50960 0.26659 0.51216 0.26549 0.51489 0.25474 0.50973 0.21309 0.47629 0.15076 0.50558 0.20901 0.50500 0.24584 0.50352 0.25529 0.50899 0.22106 0.50303 0.18447 0.50509 0.19979 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O N N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.228908 -0.201848 -0.201605 -0.178020 -0.466979 -0.116185 -0.094990 0.020379 -0.062233 0.415153 -0.346536 -0.368337 0.184212 -0.369913 0.041145 -0.711557 -0.690464 -0.218794 -0.324293 0.207148 -0.802485 0.045669 0.321705 -0.315084 0.410031 -0.493538 -0.349982 -0.153858 0.200946 0.227071 0.227147 0.245369 0.246982 0.213788 0.277097 0.211337 0.220434 0.223816 0.222353 0.230369 0.277177 0.372958 0.285404 0.249163 0.241186 0.269949 0.312498 0.295122 0.00000 2.08097373e+00 -1.32566583e+00 2.27879933e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2893 -3.3695 0.5792 6.2981 -186.5697 -163.9603 -163.0735 0.9095 -15.2846 -7.1710 -15.3685 7.2409 8.1276 0.9095 -15.2846 -7.1710 444.2399 -146.4822 7.7033 -34.2100 -124.5803 76.1668 0.8868 -67.7987 11.1050 -35.1571 -19683.4601 -2203.5034 -1458.8744 -131.1741 -977.0464 -354.2166 371.6113 -440.7781 423.8828 -3223.8809 -3018.4537 -590.7686 102.3472 -203.0815 -90.9844 0 -1288.4223562 3.836E-9 8.221E-6 -11.4261371,5.3834383,6.0426987,0.6761954,-11.3637613,-5.3314676 C01 [X(C19H20N6O3)] 2.0809737 -1.3256658 0.2278799 @ -0.000009700 0.000000237 0.000001370 -0.000010813 -0.000004934 0.000013237 -0.000004922 0.000009727 0.000000293 0.000012772 -0.000006709 -0.000016508 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AuxInfo=1/0/N:16,17,21,11,12,18,19,14,27,24,26,28,20,23,25,22,15,10,13,9,5,7,6,4,8,1,2,3/E:(1,2)(4,5)(27,28)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,22.2,23.2,26.1,27.1,28.1/rA:48O1O1O1NNN2N2NN1C3CCC3C3C3CCC3C3C3CC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;;s4;s4;s4;s5s10;s10;s6s13;s11;s12;s14;s15s18;s1s5;s20;s7;s22;s22;s8;s23s25;s24s25;s9s23;s11;s11;s12;s12;s14;s16;s16;s16;s17;s17;s17;s18;s19;s5;s21;s21;s21;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000104244 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C19H20N6O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 360.24169999999975 0 1 AuxInfo=1/0/N:16,17,21,11,12,18,19,14,27,24,26,28,20,23,25,22,15,10,13,9,5,7,6,4,8,1,2,3/E:(1,2)(4,5)(27,28)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,22.2,23.2,26.1,27.1,28.1/rA:48O1O1O1NNN2N2NN1C3CCC3C3C3CCC3C3C3CC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;;s4;s4;s4;s5s10;s10;s6s13;s11;s12;s14;s15s18;s1s5;s20;s7;s22;s22;s8;s23s25;s24s25;s9s23;s11;s11;s12;s12;s14;s16;s16;s16;s17;s17;s17;s18;s19;s5;s21;s21;s21;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6093.inp" -scrdir="/scratch/" chk=000104244-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 000104244 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 16 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000272 0.000053 0.124884 0.024912 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.965155e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2468.7135990877 320 752 320 100 100 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.24169999999975 AuxInfo=1/0/N:16,17,21,11,12,18,19,14,27,24,26,28,20,23,25,22,15,10,13,9,5,7,6,4,8,1,2,3/E:(1,2)(4,5)(27,28)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,22.2,23.2,26.1,27.1,28.1/rA:48O1O1O1NNN2N2NN1C3CCC3C3C3CCC3C3C3CC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;;s4;s4;s4;s5s10;s10;s6s13;s11;s12;s14;s15s18;s1s5;s20;s7;s22;s22;s8;s23s25;s24s25;s9s23;s11;s11;s12;s12;s14;s16;s16;s16;s17;s17;s17;s18;s19;s5;s21;s21;s21;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.407041 0.000000 10.519535 2.284522 0.000000 2.836279 12.123691 11.491912 0.000000 2.351905 9.483078 8.658920 2.988342 0.000000 4.736744 7.305290 6.998352 4.890878 2.711920 0.000000 5.976758 6.391150 6.450740 6.053436 4.028427 1.318232 0.000000 10.369333 1.291789 1.292107 11.178546 8.449117 6.464216 5.715202 0.000000 5.014722 7.096797 5.803120 6.084715 3.188599 3.218193 3.971504 5.896181 0.000000 3.048837 11.036337 10.593539 1.398585 2.513639 3.737169 4.803139 10.165523 5.545558 0.000000 3.430615 13.457357 12.874030 1.481318 4.301217 6.171417 7.278283 12.536822 7.454889 2.495420 0.000000 3.243700 12.164976 11.317943 1.478919 3.065820 5.246703 6.474965 11.139742 5.745105 2.509950 2.537211 0.000000 2.921889 9.675801 9.167212 2.502509 1.412312 2.406662 3.602358 8.768286 4.185105 1.449385 3.781717 3.088827 0.000000 4.210675 11.369389 11.202412 2.450646 3.761760 4.209346 4.983208 10.626498 6.605557 1.426680 2.953535 3.709689 2.448656 0.000000 4.165931 8.627676 8.400890 3.789375 2.451397 1.406063 2.312785 7.837744 4.230454 2.495794 4.970928 4.418818 1.446523 2.806025 0.000000 3.365514 14.291477 13.513201 2.522265 4.862537 7.129940 8.326675 13.295957 7.877759 3.718736 1.543409 3.003224 4.748824 4.405248 6.078432 0.000000 4.750013 13.145297 12.337876 2.518985 4.487716 6.363039 7.495760 12.148681 6.932104 3.543157 3.097853 1.547071 4.325209 4.396649 5.484535 3.587081 0.000000 5.098710 10.509564 10.595403 3.758456 4.249926 3.745592 4.174050 9.887470 6.633130 2.494142 4.360240 4.890398 2.848387 1.416010 2.430792 5.783117 5.582257 0.000000 5.119042 9.114122 9.214417 4.288553 3.765009 2.497944 2.778785 8.490011 5.595010 2.897651 5.210754 5.178755 2.504382 2.444879 1.427278 6.517636 6.033483 1.399074 0.000000 1.262320 10.414499 9.423000 3.137861 1.415950 3.969321 5.254217 9.330931 3.798303 3.143664 4.149035 3.162489 2.515386 4.452314 3.690819 4.261581 4.698110 5.170674 4.894582 0.000000 2.451659 10.334187 9.041691 4.433962 2.469076 4.758249 5.986883 9.158505 3.401885 4.581571 5.424013 4.050082 3.825588 5.930675 4.846828 5.260254 5.466207 6.600898 6.172699 1.523432 0.000000 6.798356 5.039317 5.040480 7.178407 4.787307 2.299015 1.417390 4.305119 3.669598 6.021199 8.469491 7.419930 4.703432 6.345017 3.588599 9.409182 8.461587 5.589274 4.195452 5.922159 6.340315 0.000000 6.699688 4.813434 4.181683 7.400305 4.679780 2.829743 2.560187 3.786948 2.628506 6.428510 8.760727 7.406180 5.010133 7.031511 4.234176 9.517901 8.498263 6.513554 5.173469 5.662372 5.731575 1.443529 0.000000 8.121972 4.174936 4.797440 8.419906 6.168497 3.567991 2.387904 3.773942 4.988619 7.189306 9.663729 8.735906 5.954560 7.317095 4.700678 10.678460 9.715737 6.363382 4.978512 7.303130 7.740546 1.423981 2.466218 0.000000 9.070667 2.374815 2.378248 9.774763 7.110194 5.005788 4.235561 1.480392 4.824717 8.723529 11.118789 9.808073 7.340405 9.152005 6.368479 11.927991 10.830903 8.408571 7.011674 8.063755 8.043717 2.824732 2.439430 2.419583 0.000000 7.944871 3.642150 2.766380 8.771755 5.989698 4.239413 3.815884 2.486159 3.458820 7.834617 10.143135 8.695862 6.411450 8.443407 5.643723 10.848707 9.760739 7.887781 6.526546 6.872765 6.732591 2.471989 1.415495 2.827039 1.407637 0.000000 9.169879 2.774559 3.655038 9.640681 7.208939 4.761817 3.701990 2.498065 5.475032 8.463211 10.924490 9.847749 7.168276 8.674787 5.996657 11.872003 10.832140 7.756477 6.366739 8.272322 8.505602 2.467953 2.854022 1.401395 1.414518 2.467399 0.000000 5.639705 6.062068 5.020216 6.518087 3.649863 2.676582 3.079837 4.920427 1.196840 5.743963 7.900040 6.361011 4.313344 6.598306 3.946950 8.501939 7.512873 6.369915 5.170355 4.503268 4.392226 2.531076 1.436321 3.805708 3.730892 2.435556 4.289128 0.000000 4.512965 14.095096 13.578221 2.153220 5.133478 6.816053 7.857064 13.205699 8.233869 3.089938 1.113351 2.955206 4.481482 3.240012 5.556367 2.186996 2.943439 4.621836 5.620460 5.134552 6.375375 9.091776 9.451603 10.237929 11.776423 10.840786 11.524629 8.641053 0.000000 3.507153 13.367468 12.916432 2.093216 4.504026 6.091358 7.107131 12.504428 7.690081 2.544403 1.103979 3.431289 3.814261 2.621129 4.827894 2.157190 4.125125 3.920351 4.878982 4.370891 5.765162 8.357081 8.771504 9.477231 11.065195 10.168876 10.774707 8.023973 1.785422 0.000000 2.913833 12.585157 11.580562 2.132544 3.309929 5.816417 7.103079 11.502077 5.842017 3.267180 2.840302 1.107535 3.696623 4.536906 5.110928 2.706081 2.185816 5.746201 5.992191 2.933267 3.559119 7.952872 7.787462 9.319881 10.217715 9.024870 10.370894 6.616139 3.420051 3.742940 0.000000 3.373939 11.172176 10.292434 2.103512 2.434191 4.469565 5.694297 10.133853 4.790676 2.565302 3.448304 1.101184 2.633648 3.851762 3.850368 4.009884 2.168791 4.794206 4.792279 2.878640 3.636058 6.533477 6.442728 7.865432 8.826330 7.700534 8.920878 5.389431 3.899814 4.188969 1.773605 0.000000 4.748676 12.438301 12.291564 2.665017 4.662439 5.302056 6.051304 11.710262 7.617553 2.172411 2.632206 3.974882 3.442301 1.094516 3.898978 4.141535 4.389901 2.166701 3.422276 5.178776 6.660179 7.424142 8.121652 8.361655 10.234860 9.533223 9.729968 7.664126 2.623970 2.228820 4.777538 4.366940 0.000000 4.224349 15.233263 14.510549 3.458572 5.871381 8.036195 9.188518 14.263141 8.917933 4.545620 2.174927 4.059899 5.663940 4.985589 6.921777 1.105467 4.457012 6.341147 7.214677 5.239010 6.238391 10.318400 10.491540 11.549133 12.881473 11.834004 12.772273 9.514544 2.520430 2.450764 3.788648 5.086889 4.529959 0.000000 2.526230 13.794497 12.945077 2.739793 4.404307 6.787872 8.011886 12.773783 7.309318 3.756290 2.178928 3.204970 4.513915 4.609097 5.864876 1.102541 4.159838 5.892078 6.454625 3.555339 4.479413 9.012121 9.033892 10.306471 11.438040 10.327419 11.449491 7.976280 3.098937 2.514415 2.693173 4.037429 4.561271 1.798158 0.000000 3.870366 14.620957 13.726565 2.877955 5.156577 7.556825 8.794828 13.581715 7.996795 4.237250 2.214067 2.805728 5.195540 5.059386 6.582225 1.104841 3.086748 6.457495 7.124893 4.555169 5.333271 9.812712 9.814366 11.124205 12.247041 11.109620 12.274832 8.715542 2.546007 3.097726 2.332750 3.859349 4.817721 1.781318 1.795976 0.000000 5.305974 13.277817 12.329911 3.462777 4.914357 6.833391 7.972862 12.237980 6.956571 4.439807 4.110959 2.184713 4.990343 5.394310 6.132260 4.358318 1.105844 6.508542 6.814230 5.084293 5.568561 8.804366 8.689078 10.081841 10.989924 9.866365 11.108466 7.630423 3.997515 5.161020 2.507114 2.493658 5.464963 5.240963 4.836447 3.662085 0.000000 5.333367 12.880551 12.231254 2.791634 4.722457 6.158961 7.171139 11.952730 7.103351 3.467839 3.445825 2.198548 4.286750 4.055935 5.225053 4.296705 1.104713 5.102120 5.587749 5.217162 6.104376 8.191304 8.367876 9.357801 10.614091 9.641946 10.507502 7.529553 3.097851 4.334597 3.108453 2.525696 4.029002 5.096542 4.922401 3.970058 1.791302 0.000000 5.079301 14.156321 13.366052 2.826717 5.256174 7.225749 8.363374 13.165479 7.881333 4.034567 2.838061 2.211360 5.036525 4.726796 6.239486 3.112296 1.104712 6.023886 6.669078 5.274717 6.085691 9.393606 9.474023 10.640441 11.828782 10.761461 11.795237 8.482416 2.451452 3.911635 2.561866 3.102974 4.478419 3.793265 3.904125 2.497385 1.784130 1.790161 0.000000 6.066645 11.040351 11.314197 4.617445 5.342657 4.655465 4.867033 10.520706 7.660262 3.470596 4.987805 5.801871 3.942870 2.170647 3.431565 6.448979 6.339681 1.095146 2.168066 6.227285 7.675375 6.275384 7.329884 6.866329 9.054165 8.663698 8.266865 7.320045 5.090984 4.439675 6.679564 5.784336 2.475428 6.870699 6.646659 7.164411 7.304232 5.769012 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7.684115 3.473006 7.113144 6.542607 4.287201 3.955686 7.149612 7.225207 5.494724 6.264972 5.978345 6.478157 6.714169 7.885707 6.850022 2.225440 0.000000 2.660434 10.717017 9.388669 5.122510 3.308121 5.444003 6.611836 9.547239 4.054473 5.284655 5.917679 4.893308 4.581019 6.565169 5.551701 5.567930 6.332249 7.225712 6.824837 2.150010 1.101719 6.913782 6.282535 8.268139 8.490286 7.201065 8.982742 4.999485 6.938813 6.146139 4.285032 4.622591 7.257466 6.436549 4.639654 5.721670 6.471814 7.027285 6.836976 8.268054 7.612110 3.439575 1.805495 0.000000 2.894855 11.111918 9.729207 4.445223 3.056935 5.517790 6.780537 9.909718 4.040285 4.884655 5.374811 3.744776 4.347546 6.295165 5.505831 5.038944 4.998502 7.118694 6.807314 2.154797 1.106421 7.154130 6.507774 8.571852 8.825104 7.480020 9.328814 5.117501 6.238439 5.903909 3.064481 3.421194 6.917574 6.037923 4.353743 4.888001 4.934015 5.761767 5.580089 8.191072 7.677132 3.229708 1.789594 1.779067 0.000000 8.412738 4.857995 5.781575 8.496695 6.536471 3.836434 2.525812 4.672807 5.823260 7.188247 9.657174 8.955988 6.091142 7.100421 4.717015 10.774342 9.879900 5.993957 4.671947 7.711535 8.327591 2.153849 3.442291 1.093515 3.424802 3.920064 2.179183 4.678422 10.168669 9.388047 9.619919 8.158289 8.091913 11.585245 10.467799 11.283238 10.337052 9.437737 10.756140 6.339396 3.838573 5.993645 7.719946 8.861823 9.164243 0.000000 8.174735 3.962305 2.415583 9.172318 6.302235 4.951984 4.736159 2.680029 3.387907 8.360433 10.558832 8.955576 6.926441 9.105839 6.342195 11.140582 10.025685 8.677320 7.353892 7.044063 6.664371 3.472488 2.189789 3.920095 2.165297 1.093429 3.447534 2.659871 11.287303 10.657261 9.178436 7.942987 10.188814 12.152326 10.573122 11.328050 10.029328 9.996178 11.035598 9.514811 7.206286 5.298527 5.625663 7.086036 7.345070 5.013304 0.000000 10.179927 2.432897 3.980349 10.593527 8.244291 5.725139 4.574740 2.697939 6.564658 9.374757 11.848756 10.849189 8.125271 9.480293 6.887515 12.842618 11.800592 8.467355 7.104007 9.318145 9.583290 3.467169 3.946301 2.186898 2.171815 3.446359 1.092675 5.380779 12.420191 11.655788 11.405182 9.934948 10.510629 13.719127 12.437427 13.272665 12.096714 11.425823 12.756521 8.873831 6.352309 7.485171 8.770225 10.041176 10.416397 2.548067 4.331152 0.000000 C19H20N6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.24169999999975 AuxInfo=1/0/N:16,17,21,11,12,18,19,14,27,24,26,28,20,23,25,22,15,10,13,9,5,7,6,4,8,1,2,3/E:(1,2)(4,5)(27,28)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,22.2,23.2,26.1,27.1,28.1/rA:48O1O1O1NNN2N2NN1C3CCC3C3C3CCC3C3C3CC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;;s4;s4;s4;s5s10;s10;s6s13;s11;s12;s14;s15s18;s1s5;s20;s7;s22;s22;s8;s23s25;s24s25;s9s23;s11;s11;s12;s12;s14;s16;s16;s16;s17;s17;s17;s18;s19;s5;s21;s21;s21;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4216811 0.0739199 0.0666566 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= 21736 NPrTT= 112276 LenC2= 17050 LenP2D= 52230. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 4.16D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 297 297 297 298 299 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1287.80320417810 -1287.83624489415 -0.033040716051 -1284.83774880989 2.998496084258 -1287.77395370917 -2.936204899282 -1286.30283932207 1.471114387101 -1288.33401376671 -2.031174444633 -1288.28165573179 0.052358034913 -1287.30559864828 0.976057083512 -1287.30556532887 0.000033319410 -1282.03700580285 5.268559526015 -1271.35630198936 10.680703813491 -1287.40803602899 -16.051734039630 -1276.05484014439 11.353195884607 -1286.12440758527 -10.069567440888 -1285.88361863389 0.240788951382 -1288.38088136593 -2.497262732039 -1288.29071453592 0.090166830013 -1288.28184770112 0.008866834796 -1288.41399827126 -0.132150570143 -1288.41830380774 -0.004305536473 -1288.42200875315 -0.003704945411 -1288.42230317830 -0.000294425155 -1288.42235698551 -0.000053807207 -1288.42237276258 -0.000015777065 -1288.42237872038 -0.000005957803 -1288.42237962863 -0.000000908250 -1288.42237975827 -0.000000129643 -1288.42237981104 -0.000000052765 -1288.42237983735 -0.000000026317 -1288.42237984302 -0.000000005667 -1288.42237984466 -0.000000001642 -1288.42237984524 -0.000000000581 -1288.42237984536 -0.000000000116 -1288.42237984534 0.000000000019 -1288.42237985 34 1.282331346106e+03 -7.940481299938e+03 2.901013974899e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330214 IEndB= 330214 NGot= 402653184 MDV= 402442331 LenX= 402442331 LenY= 402339490 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. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652380 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= 660000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 7.51D+03 5.71D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 1.29D+03 4.75D+00. 144 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 4.76D+00 1.32D-01. 144 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 2.86D-03 5.45D-03. 106 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 7.87D-07 8.72D-05. 22 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 9.66D-11 1.12D-06. 2 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 1.78D-14 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 706 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 373.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 663.951 -6.911 312.995 -9.417 -10.171 142.414 1552.353 -149.423 948.792 -45.755 -40.496 238.431 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11101S 2017-07-29T00:46:17.000+02:00 -18.81130 -18.81109 -18.74293 -14.22250 -14.06970 -14.06297 -14.04394 -14.03697 -14.01848 -10.01052 -9.99619 -9.99105 -9.98798 -9.98045 -9.97532 -9.96766 -9.96525 -9.96038 -9.96034 -9.95352 -9.93424 -9.93422 -9.92397 -9.92358 -9.91739 -9.89574 -9.89480 -9.88490 -1.12044 -0.97077 -0.96542 -0.95630 -0.87983 -0.86547 -0.85852 -0.84241 -0.79840 -0.77223 -0.74894 -0.72978 -0.70651 -0.69801 -0.68514 -0.66233 -0.64856 -0.63844 -0.62120 -0.58880 -0.58487 -0.57520 -0.55693 -0.54035 -0.52197 -0.50835 -0.50092 -0.48453 -0.48344 -0.48059 -0.47693 -0.45140 -0.44553 -0.44321 -0.43684 -0.42973 -0.42763 -0.41945 -0.41540 -0.40227 -0.40097 -0.39899 -0.38698 -0.38083 -0.37399 -0.36536 -0.36286 -0.35807 -0.35335 -0.35060 -0.34786 -0.34020 -0.33797 -0.33774 -0.33188 -0.32463 -0.32342 -0.32042 -0.31694 -0.31072 -0.30643 -0.28804 -0.28053 -0.27345 -0.27117 -0.26798 -0.24957 -0.24634 -0.21681 -0.21197 -0.20779 -0.16970 -0.16268 -0.13446 -0.10267 -0.06007 -0.05479 -0.03999 -0.02191 -0.02053 0.00322 0.03937 0.06489 0.06802 0.07713 0.08458 0.08519 0.09022 0.09969 0.10407 0.10942 0.11250 0.11491 0.11964 0.12557 0.12602 0.12752 0.13193 0.13739 0.14488 0.14782 0.15194 0.15718 0.15994 0.16128 0.16311 0.16817 0.16950 0.17350 0.18113 0.18406 0.19123 0.19276 0.19436 0.20158 0.20589 0.20835 0.21484 0.21948 0.22418 0.23057 0.23356 0.24000 0.24958 0.25318 0.25761 0.26031 0.26547 0.27034 0.27330 0.27959 0.28298 0.28909 0.29637 0.30050 0.30279 0.30658 0.30675 0.31179 0.31642 0.32381 0.32781 0.33146 0.33403 0.34097 0.35076 0.35245 0.35371 0.35900 0.36206 0.36536 0.36694 0.36861 0.37485 0.38583 0.39001 0.39226 0.39712 0.40447 0.40958 0.41502 0.41857 0.42549 0.43259 0.43332 0.44701 0.45151 0.45826 0.46472 0.46970 0.47231 0.49233 0.49728 0.50418 0.50507 0.51719 0.52012 0.52647 0.53057 0.53545 0.54277 0.56190 0.56518 0.57644 0.58380 0.58729 0.59143 0.60314 0.61804 0.62286 0.62752 0.63035 0.64794 0.65188 0.66008 0.66690 0.67023 0.67601 0.69826 0.70185 0.71386 0.72318 0.73087 0.76417 0.77614 0.79075 0.80362 0.81105 0.81909 0.83322 0.85881 0.86139 0.88562 0.89625 0.89930 0.90485 0.92162 0.93374 0.94026 0.94634 0.95360 0.96499 0.96574 0.98497 0.99857 1.00481 1.01000 1.02303 1.02728 1.04674 1.06351 1.06951 1.07727 1.08204 1.09852 1.10855 1.11707 1.12426 1.13678 1.15334 1.16393 1.17648 1.18344 1.20301 1.21549 1.22294 1.24298 1.25779 1.28098 1.28980 1.31237 1.33995 1.34736 1.37017 1.41005 1.43469 1.44050 1.47492 1.52412 1.53344 1.56165 1.59032 1.74366 1.75128 22.22389 22.28924 22.42480 22.48899 22.52653 22.53598 22.55555 22.56271 22.59343 22.60091 22.62461 22.62711 22.63471 22.64369 22.65710 22.67501 22.69468 22.73100 22.75854 31.33145 31.46168 31.49175 31.52484 31.56933 31.58972 41.43773 41.54708 41.56707 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O N N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.228846 -0.201839 -0.201605 -0.177987 -0.466912 -0.116176 -0.094984 0.020380 -0.062189 0.415127 -0.346624 -0.368044 0.184183 -0.369931 0.041205 -0.711639 -0.690594 -0.218834 -0.324295 0.206910 -0.802403 0.045623 0.321727 -0.315062 0.410012 -0.493470 -0.349952 -0.153926 0.200984 0.227108 0.227064 0.245330 0.246972 0.213816 0.277119 0.211344 0.220444 0.223820 0.222373 0.230360 0.277172 0.372963 0.285417 0.249171 0.241189 0.269939 0.312458 0.295104 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 O O O N N N N N N C C C C C C C C C C C C C C C C C C C -0.228846 -0.201839 -0.201605 -0.177987 -0.093949 -0.116176 -0.094984 0.020380 -0.062189 0.415127 0.081468 0.104350 0.184183 -0.122959 0.041205 -0.009361 -0.023957 0.011526 -0.047124 0.206910 -0.026626 0.045623 0.321727 -0.045122 0.410012 -0.181013 -0.054849 -0.153926 0.00000 2.03202087e+00 1.24215104e+00 6.84143467e-01 6.63950828e+02 -6.91093191e+00 3.12995196e+02 -9.41730574e+00 -1.01708078e+01 1.42414243e+02 -6.9594 -4.9304 -3.1046 -0.0001 0.0005 0.0006 16.5264 23.4247 42.1777 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.1947 23.4066 42.1640 43.4295 58.7224 61.1232 69.4807 86.2560 92.4996 104.9287 112.8938 120.6362 129.3958 143.7139 147.8942 164.5472 171.8266 187.6126 202.2881 229.0423 234.6929 249.1774 263.5113 276.7327 290.4651 292.7659 311.4929 324.3465 361.9293 379.2635 394.4279 402.8748 420.8417 446.9279 469.3752 495.5200 502.7018 509.5404 532.4508 535.0029 563.7700 575.8987 583.3605 595.9669 614.0675 632.7857 668.5711 693.8478 700.5607 717.3264 730.2148 739.1174 772.6988 780.0554 790.9835 805.6364 818.4405 825.6437 866.7162 871.3256 891.4941 917.5335 923.0249 933.6005 953.3679 970.3872 995.2543 1004.9568 1010.8224 1039.1159 1049.4406 1058.4881 1078.4314 1080.7509 1083.1673 1121.6771 1122.9458 1153.4649 1173.4489 1180.2969 1183.4638 1200.9129 1207.2727 1212.7944 1251.2688 1257.3536 1272.4982 1283.0276 1287.7125 1325.3922 1348.7991 1357.0112 1363.6054 1367.0766 1378.8084 1382.9147 1387.9306 1389.3316 1392.6647 1405.7315 1416.1810 1454.8748 1461.4858 1465.6499 1466.2716 1467.2215 1474.3621 1478.3420 1482.8905 1485.5209 1488.1801 1502.2374 1554.3145 1558.9672 1580.1260 1604.7441 1628.8311 2159.5015 2923.1701 2982.7632 2984.7204 2988.7583 2994.6515 3045.8909 3070.7409 3078.7301 3081.6428 3086.0449 3097.2678 3107.5183 3123.5648 3139.4022 3161.7575 3171.4069 3178.5631 3186.8545 3192.4557 3402.6993 5.5893 4.7195 5.0953 3.5679 5.8325 4.6639 3.6891 2.3411 4.0201 3.0577 1.7293 4.9914 4.6665 3.6768 3.9766 8.4096 6.2255 5.0170 3.6051 2.4630 4.7106 1.4272 5.7306 1.9681 3.0679 3.5120 2.4783 5.4328 5.0476 5.2136 6.3331 4.1343 6.1409 3.4605 8.4763 3.8524 7.3497 4.0867 4.8673 3.9197 3.7902 6.6358 3.9684 5.2354 4.5982 5.9973 5.3290 4.3866 6.5356 1.6097 6.1415 2.1396 3.1348 1.2129 2.0150 1.6137 3.7876 2.7323 4.9419 1.5230 1.4661 5.1122 6.3409 1.8364 1.4776 1.3253 2.6454 1.3584 1.7235 1.7647 2.4089 2.5425 2.0804 1.8741 1.9380 1.7009 1.5953 1.9731 1.3977 3.7777 2.8007 3.3674 5.2995 3.2046 2.3409 1.5591 2.2938 1.5916 1.1485 6.4707 1.3184 1.8598 8.9210 2.5444 4.9144 1.3674 1.2221 2.0068 1.2199 2.5528 5.1336 2.3700 2.0624 1.1636 1.0536 1.1327 1.4097 1.0834 1.3911 1.3882 1.0606 1.0836 5.0340 6.9949 6.4394 7.2883 5.0424 12.6165 1.0696 1.0354 1.0560 1.0468 1.0387 1.0914 1.0972 1.0981 1.0982 1.0941 1.0991 1.1013 1.1022 1.0868 1.0932 1.0894 1.0930 1.0957 1.0969 1.0773 0.0009 0.0015 0.0053 0.0040 0.0118 0.0103 0.0105 0.0103 0.0203 0.0198 0.0130 0.0428 0.0460 0.0447 0.0512 0.1342 0.1083 0.1040 0.0869 0.0761 0.1529 0.0522 0.2345 0.0888 0.1525 0.1774 0.1417 0.3367 0.3896 0.4418 0.5805 0.3954 0.6408 0.4073 1.1003 0.5573 1.0943 0.6252 0.8130 0.6610 0.7098 1.2967 0.7957 1.0956 1.0216 1.4149 1.4034 1.2443 1.8898 0.4880 1.9294 0.6887 1.1028 0.4348 0.7428 0.6171 1.4948 1.0974 2.1872 0.6813 0.6865 2.5357 3.1829 0.9430 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