Gaussian 09 GINC-KIMIK2062 CBGUSER 000110505 EM64L-G09RevD.01 9-Aug-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 372.27069999999975 0 1 AuxInfo=1/0/N:15,27,26,24,25,22,23,18,19,11,12,16,13,21,14,17,20,10,9,8,7,6,2,4,5,3,1/E:(4,5)(6,7)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,22.1,24.1,25.1/rA:47SOOO1O1O1NN2N2NCCC3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;s7;s8;;s7;s1s11;;s9;s7;s13s14;s3s14;s13;s17s18;s6s10s13;s10;s21;s21;s22;s23;s24s25;s3;s11;s11;s12;s12;s15;s15;s15;s16;s18;s19;s10;s2;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6711.inp" -scrdir="/scratch/" chk=000110505.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 000110505 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 32 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 3 3 6 7 7 7 8 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 17 18 18 19 21 21 22 22 23 23 24 24 25 25 26 27 27 27 2 4 5 12 39 17 27 20 8 11 15 9 14 20 21 38 12 28 29 30 31 16 18 20 16 17 32 33 34 35 19 19 36 37 22 23 24 40 25 41 26 42 26 43 44 45 46 47 1.631 1.4515 1.4515 1.7658 0.986 1.3625 1.4261 1.2416 1.3783 1.4374 1.4562 1.2481 1.4049 1.4018 1.4167 1.0163 1.5168 1.0962 1.0967 1.0951 1.0951 1.3949 1.3947 1.4543 1.3925 1.3924 1.0933 1.0941 1.0934 1.0866 1.3949 1.3949 1.087 1.0867 1.3843 1.3842 1.3948 1.0795 1.395 1.0863 1.3949 1.0863 1.395 1.086 1.0861 1.0945 1.0946 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 1 17 8 8 11 7 8 20 20 21 7 7 7 12 12 28 1 1 1 11 11 30 16 16 18 9 9 16 7 7 7 32 32 33 13 13 14 3 3 14 13 13 19 17 17 18 6 6 10 10 10 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 3 3 3 45 45 46 1 1 1 1 1 1 2 3 7 7 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 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 27 27 27 4 5 12 5 12 12 39 27 11 15 15 9 14 21 38 38 12 28 29 28 29 29 11 30 31 30 31 31 18 20 20 16 17 17 32 33 34 33 34 34 14 35 35 14 19 19 19 36 36 18 37 37 10 13 13 22 23 23 24 40 40 25 41 41 26 42 42 26 43 43 25 44 44 45 46 47 46 47 47 108.7715 108.7343 97.45 121.5474 108.8943 108.7578 115.4968 117.0176 123.0369 114.6895 119.1073 113.6115 109.7147 128.4955 118.1772 113.2771 112.1609 109.0407 108.4217 110.8931 110.5152 105.5642 112.3431 107.3466 107.1149 111.156 110.604 108.0712 119.9969 120.0229 119.9802 119.2551 120.3967 120.3482 109.1 109.8042 109.2735 109.7324 110.0896 108.8289 119.8269 122.1461 117.9874 120.9389 119.2395 119.8216 120.0035 121.185 118.8108 120.0029 120.3949 119.6022 125.0471 119.0623 115.8798 119.2472 119.2221 121.5307 119.2403 125.2149 115.5448 119.2392 121.375 119.3858 119.9976 120.0851 119.9173 119.9945 120.0138 119.9917 119.9978 120.0072 119.995 110.6985 110.4908 108.2516 110.0734 108.6193 108.6418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 12 2 2 2 4 4 4 5 5 5 27 27 17 17 17 11 15 8 8 8 15 15 15 8 8 8 11 11 11 7 8 8 21 21 38 38 20 20 38 38 7 7 7 28 28 28 29 29 29 18 18 20 20 16 16 20 20 16 16 18 18 9 9 17 17 9 9 16 16 3 3 14 14 13 13 36 36 10 10 23 23 10 10 22 22 21 21 40 40 21 21 41 41 22 22 42 42 23 23 43 43 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 2 2 2 12 12 12 12 12 12 12 12 12 17 17 27 27 27 8 8 11 11 11 11 11 11 15 15 15 15 15 15 9 14 14 20 20 20 20 21 21 21 21 12 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 20 20 20 20 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 39 39 39 11 30 31 11 30 31 11 30 31 14 19 45 46 47 9 9 12 28 29 12 28 29 32 33 34 32 33 34 14 16 17 6 13 6 13 22 23 22 23 1 30 31 1 30 31 1 30 31 14 35 14 35 19 36 19 36 6 10 6 10 13 35 13 35 3 19 3 19 18 37 18 37 17 37 17 37 24 40 24 40 25 41 25 41 26 42 26 42 26 43 26 43 25 44 25 44 24 44 24 44 41.1423 175.4715 -71.773 172.8107 -64.6976 51.1654 59.9947 -177.5136 -61.6506 -74.4528 48.0389 163.9018 -90.0001 89.9912 60.462 -61.7388 179.4085 20.3537 -179.9909 71.8099 -51.4149 -165.8794 -86.9952 149.78 35.3155 -90.1797 30.1155 149.4113 70.3339 -169.3708 -50.075 179.7336 89.9894 -89.9817 0.0049 -178.7846 -177.2274 3.9831 -0.0028 179.9474 177.3414 -2.7084 178.3516 58.0398 -62.0155 -59.4719 -179.7837 60.161 57.2388 -63.073 176.8716 0.0083 -177.6563 -179.9807 2.3546 -0.0032 -179.6764 179.9859 0.3127 -151.8643 27.002 28.1467 -152.9871 -179.9855 -2.2247 -0.0144 177.7465 -0.0227 179.9861 -179.9935 0.0152 179.9986 -0.0244 -0.01 179.967 0.004 -179.9732 179.685 -0.2923 179.9587 -0.0582 0.0097 179.9928 -179.9497 0.0159 -0.0006 179.9649 -0.0092 179.9931 -179.9939 0.0084 -0.0089 179.9871 -179.9751 0.0209 -0.0001 -179.9917 179.9976 0.006 0.0092 -179.9991 -179.9867 0.0049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 108506 LenC2= 16727 LenP2D= 49924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 4.12D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00078 0.00183 0.00385 0.00676 0.00875 0.01040 0.01167 0.01288 0.01384 0.01466 0.01584 0.01682 0.01925 0.02039 0.02077 0.02153 0.02156 0.02156 0.02156 0.02157 0.02163 0.02169 0.02181 0.02186 0.02216 0.02233 0.02265 0.02273 0.02468 0.02550 0.04266 0.04343 0.04440 0.04694 0.05408 0.05927 0.07325 0.07499 0.07756 0.08048 0.08871 0.09262 0.09562 0.10203 0.10801 0.11158 0.12445 0.12642 0.14528 0.15105 0.15351 0.15877 0.15957 0.15984 0.15998 0.16000 0.16001 0.16003 0.16022 0.16047 0.16067 0.16143 0.16230 0.16451 0.17235 0.17982 0.20236 0.21961 0.22016 0.22427 0.22798 0.23106 0.23536 0.23639 0.23774 0.24460 0.24756 0.25005 0.25115 0.25593 0.25658 0.26191 0.28289 0.30465 0.32134 0.34044 0.34144 0.34175 0.34264 0.34299 0.34348 0.34375 0.34408 0.34489 0.34673 0.34978 0.35136 0.35183 0.35193 0.35242 0.35247 0.35275 0.35295 0.36310 0.36537 0.37549 0.38612 0.39315 0.40182 0.40842 0.42411 0.42626 0.42758 0.43741 0.44522 0.44720 0.45087 0.45601 0.46279 0.46478 0.46657 0.46883 0.47547 0.48023 0.48710 0.49910 0.50301 0.51327 0.56787 0.67750 0.84817 0.85836 0.91626 1.04060 RFO step: Lambda=-8.43712440D-09. 1 2 0.00059513 0.00000018 0.00000012 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3.52884 3.06189 3.05909 3.64120 1.89023 2.62297 2.78325 2.40210 2.59619 2.78315 2.77217 2.48123 2.70672 2.64177 2.68864 1.93161 2.90718 2.08815 2.08575 2.07919 2.07660 2.65892 2.69202 2.84344 2.69554 2.71513 2.08996 2.07875 2.09108 2.07024 2.69425 2.63754 2.06745 2.06690 2.68658 2.68837 2.66769 2.06186 2.66236 2.07567 2.67157 2.07091 2.67347 2.07061 2.06951 2.07836 2.08290 2.07834 1.92454 1.92943 1.62855 2.07705 1.93228 1.92013 1.89164 2.17163 2.13999 2.02685 2.11442 1.98717 1.98822 2.24786 2.02572 2.00876 1.90833 1.89217 1.89614 1.91895 1.93418 1.91341 1.90462 1.79845 1.81089 1.99941 1.97205 1.95887 2.07080 2.16479 2.04707 2.13780 2.08078 2.06450 1.94299 1.88206 1.93970 1.90105 1.89513 1.90222 2.13473 2.12377 2.02343 2.25216 1.95597 2.07488 2.09786 2.06694 2.11836 2.12312 2.04057 2.11950 2.15252 2.11894 2.01161 2.15162 2.04480 2.08676 2.08131 2.08164 2.12021 2.10195 2.09070 2.09054 2.11787 2.07405 2.09126 2.09859 2.08667 2.09793 2.07988 2.10294 2.10036 1.94397 1.93747 1.82061 1.91216 1.92631 1.92188 -1.17657 1.15635 3.12540 3.13804 -1.01351 1.03147 1.16354 -2.98801 -0.94303 -1.16801 0.96362 3.00860 -0.09841 3.06400 1.11794 -1.01793 -3.08732 -0.07062 3.13701 1.47986 -0.61214 -2.69042 -1.73101 2.46018 0.38190 -2.16625 -0.08188 2.00198 1.04033 3.12470 -1.07463 3.10459 0.01584 -3.11029 0.07415 -3.08408 -3.02086 0.10410 0.02581 -3.11959 3.12120 -0.02420 -3.08856 1.18916 -1.08372 -1.01311 -3.01857 0.99174 1.10498 -0.90049 3.10982 0.02123 -3.06430 3.12725 0.04172 -0.02850 3.10721 -3.13692 -0.00121 -2.75585 0.40202 0.35061 -2.77470 -3.12165 -0.03310 0.00463 3.09317 -0.01593 3.10363 3.14047 -0.02316 3.13933 -0.00357 0.01620 -3.12670 0.01005 -3.13017 -3.12549 0.01747 3.13321 -0.01572 -0.00449 3.12977 -3.13567 0.00585 0.00226 -3.13941 0.00335 -3.14116 -3.13074 0.00793 0.00121 -3.14072 -3.14031 0.00095 0.00009 3.13961 -3.13856 0.00097 -0.00238 3.14128 3.13955 0.00002 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 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0.00000 0.00002 0.00000 0.00001 0.00003 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00005 0.00005 -0.00007 -0.00005 0.00020 -0.00008 0.00003 -0.00002 -0.00001 0.00001 -0.00004 0.00002 0.00000 -0.00003 0.00001 0.00003 0.00005 0.00004 -0.00002 0.00003 0.00001 -0.00009 0.00002 -0.00003 0.00005 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00004 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00005 -0.00006 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00009 -0.00001 0.00004 0.00003 0.00000 0.00006 -0.00001 -0.00011 0.00082 0.00081 0.00080 0.00086 0.00084 0.00084 0.00083 0.00081 0.00081 -0.00035 -0.00024 -0.00044 -0.00045 -0.00040 -0.00036 0.00021 -0.00040 -0.00048 -0.00038 -0.00099 -0.00107 -0.00097 -0.00054 -0.00054 -0.00053 0.00001 0.00001 0.00003 0.00005 -0.00003 -0.00002 0.00004 0.00017 0.00000 0.00012 0.00008 0.00006 0.00012 0.00010 -0.00013 -0.00010 -0.00007 -0.00004 -0.00001 0.00002 -0.00014 -0.00011 -0.00007 -0.00002 -0.00004 -0.00011 -0.00013 0.00008 0.00007 0.00016 0.00015 0.00031 0.00019 0.00022 0.00010 -0.00012 -0.00009 -0.00012 -0.00010 0.00031 0.00019 0.00032 0.00020 -0.00024 -0.00019 -0.00014 -0.00009 0.00000 -0.00005 0.00001 -0.00005 -0.00005 -0.00009 -0.00003 -0.00007 0.00005 0.00006 0.00003 0.00005 0.00000 0.00001 0.00005 0.00005 -0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 3.52896 3.06188 3.05908 3.64122 1.89022 2.62298 2.78329 2.40210 2.59614 2.78315 2.77219 2.48123 2.70673 2.64180 2.68865 1.93160 2.90717 2.08817 2.08576 2.07919 2.07659 2.65893 2.69201 2.84344 2.69554 2.71514 2.08996 2.07874 2.09109 2.07024 2.69425 2.63755 2.06745 2.06690 2.68658 2.68837 2.66769 2.06186 2.66237 2.07566 2.67157 2.07091 2.67347 2.07061 2.06951 2.07834 2.08291 2.07834 1.92449 1.92948 1.62848 2.07700 1.93248 1.92006 1.89167 2.17161 2.13997 2.02687 2.11438 1.98719 1.98823 2.24783 2.02573 2.00879 1.90838 1.89221 1.89612 1.91898 1.93419 1.91331 1.90464 1.79842 1.81094 1.99941 1.97204 1.95886 2.07080 2.16477 2.04710 2.13779 2.08080 2.06450 1.94295 1.88207 1.93970 1.90107 1.89514 1.90223 2.13474 2.12377 2.02343 2.25215 1.95598 2.07487 2.09787 2.06699 2.11831 2.12312 2.04059 2.11947 2.15252 2.11894 2.01160 2.15162 2.04480 2.08676 2.08132 2.08167 2.12018 2.10195 2.09072 2.09052 2.11788 2.07404 2.09127 2.09859 2.08665 2.09795 2.07988 2.10294 2.10036 1.94401 1.93737 1.82060 1.91220 1.92634 1.92188 -1.17651 1.15634 3.12529 3.13886 -1.01271 1.03227 1.16440 -2.98717 -0.94219 -1.16718 0.96443 3.00941 -0.09876 3.06376 1.11750 -1.01838 -3.08772 -0.07097 3.13722 1.47946 -0.61261 -2.69079 -1.73199 2.45911 0.38093 -2.16679 -0.08242 2.00145 1.04035 3.12471 -1.07460 3.10464 0.01581 -3.11032 0.07419 -3.08391 -3.02087 0.10422 0.02589 -3.11953 3.12132 -0.02410 -3.08870 1.18905 -1.08379 -1.01315 -3.01859 0.99176 1.10484 -0.90060 3.10975 0.02121 -3.06435 3.12714 0.04158 -0.02843 3.10728 -3.13676 -0.00106 -2.75554 0.40221 0.35083 -2.77460 -3.12176 -0.03319 0.00450 3.09308 -0.01562 3.10382 3.14078 -0.02296 3.13909 -0.00376 0.01606 -3.12679 0.01005 -3.13023 -3.12547 0.01743 3.13316 -0.01581 -0.00452 3.12970 -3.13562 0.00591 0.00229 -3.13936 0.00335 -3.14116 -3.13070 0.00798 0.00120 -3.14072 -3.14033 0.00093 0.00011 3.13963 -3.13854 0.00098 -0.00240 3.14126 3.13952 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.002508 0.000595 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.475555e-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 1 1 1 1 2 3 3 6 7 7 7 8 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 17 18 18 19 21 21 22 22 23 23 24 24 25 25 26 27 27 27 2 4 5 12 39 17 27 20 8 11 15 9 14 20 21 38 12 28 29 30 31 16 18 20 16 17 32 33 34 35 19 19 36 37 22 23 24 40 25 41 26 42 26 43 44 45 46 47 1.8674 1.6203 1.6188 1.9268 1.0003 1.388 1.4728 1.2711 1.3738 1.4728 1.467 1.313 1.4323 1.398 1.4228 1.0222 1.5384 1.105 1.1037 1.1003 1.0989 1.407 1.4246 1.5047 1.4264 1.4368 1.106 1.1 1.1066 1.0955 1.4257 1.3957 1.094 1.0938 1.4217 1.4226 1.4117 1.0911 1.4089 1.0984 1.4137 1.0959 1.4147 1.0957 1.0951 1.0998 1.1022 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 5 1 17 8 8 11 7 8 20 20 21 7 7 7 12 12 28 1 1 1 11 11 30 16 16 18 9 9 16 7 7 7 32 32 33 13 13 14 3 3 14 13 13 19 17 17 18 6 6 10 10 10 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 3 3 3 45 45 46 1 1 1 1 1 1 2 3 7 7 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 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 27 27 27 4 5 12 5 12 12 39 27 11 15 15 9 14 21 38 38 12 28 29 28 29 29 11 30 31 30 31 31 18 20 20 16 17 17 32 33 34 33 34 34 14 35 35 14 19 19 19 36 36 18 37 37 10 13 13 22 23 23 24 40 40 25 41 41 26 42 42 26 43 43 25 44 44 45 46 47 46 47 47 110.2681 110.5482 93.309 119.0064 110.7117 110.0156 108.3832 124.4253 122.6122 116.1301 121.1473 113.8564 113.9169 128.7932 116.0653 115.0935 109.3395 108.4136 108.6408 109.9478 110.8205 109.6301 109.1269 103.0437 103.7564 114.5578 112.9902 112.2351 118.6484 124.0335 117.2885 122.487 119.2201 118.2871 111.3252 107.8342 111.1364 108.9223 108.583 108.9892 122.3109 121.6831 115.9339 129.0392 112.0687 118.8819 120.1986 118.4272 121.3733 121.6457 116.9159 121.4383 123.3304 121.4061 115.2565 123.279 117.1582 119.5624 119.2505 119.2691 121.4791 120.4327 119.788 119.7792 121.3452 118.8341 119.8206 120.2401 119.5573 120.2026 119.1686 120.4897 120.3416 111.3813 111.0087 104.3131 109.5589 110.3697 110.1156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 12 2 2 2 4 4 4 5 5 5 27 27 17 17 17 11 15 8 8 8 15 15 15 8 8 8 11 11 11 7 8 8 21 21 38 38 20 20 38 38 7 7 7 28 28 28 29 29 29 18 18 20 20 16 16 20 20 16 16 18 18 9 9 17 17 9 9 16 16 3 3 14 14 13 13 36 36 10 10 23 23 10 10 22 22 21 21 40 40 21 21 41 41 22 22 42 42 23 23 43 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 2 2 2 12 12 12 12 12 12 12 12 12 17 17 27 27 27 8 8 11 11 11 11 11 11 15 15 15 15 15 15 9 14 14 20 20 20 20 21 21 21 21 12 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 20 20 20 20 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 39 39 39 11 30 31 11 30 31 11 30 31 14 19 45 46 47 9 9 12 28 29 12 28 29 32 33 34 32 33 34 14 16 17 6 13 6 13 22 23 22 23 1 30 31 1 30 31 1 30 31 14 35 14 35 19 36 19 36 6 10 6 10 13 35 13 35 3 19 3 19 18 37 18 37 17 37 17 37 24 40 24 40 25 41 25 41 26 42 26 42 26 43 26 43 25 44 25 44 24 44 24 -67.4125 66.2538 179.0725 179.7967 -58.07 59.0991 66.6662 -171.2005 -54.0315 -66.922 55.2112 172.3803 -5.6385 175.5541 64.053 -58.3233 -176.8906 -4.046 179.7374 84.7898 -35.0728 -154.1496 -99.1794 140.958 21.8813 -124.1169 -4.6914 114.7049 59.6067 179.0322 -61.5715 177.8798 0.9077 -178.2065 4.2483 -176.7047 -173.0826 5.9644 1.4789 -178.7393 178.8314 -1.3868 -176.9617 68.1336 -62.0927 -58.0467 -172.9514 56.8223 63.3106 -51.5941 178.1796 1.2162 -175.5716 179.178 2.3901 -1.6331 178.0301 -179.7325 -0.0693 -157.8987 23.0342 20.0886 -158.9785 -178.8571 -1.8965 0.265 177.2257 -0.9129 177.8248 179.9356 -1.3267 179.8703 -0.2048 0.9282 -179.1469 0.5759 -179.3457 -179.0772 1.0012 179.5198 -0.9004 -0.257 179.3228 -179.6608 0.3349 0.1294 -179.8749 0.1919 -179.9752 -179.3783 0.4546 0.0691 -179.9499 -179.9266 0.0543 0.005 179.8866 -179.8261 0.0554 -0.1364 179.9818 179.8828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 372.27069999999975 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2.177261 11.939708 11.950709 12.616681 12.839874 12.083728 11.197297 9.508528 10.971273 7.207755 7.165144 9.607246 5.489924 15.748734 2.510134 5.007621 0.000000 12.539768 12.838181 10.797521 13.060930 13.281651 6.420088 8.713225 7.963491 8.794405 4.597288 10.172350 10.623172 7.008753 8.368542 8.181662 7.072163 9.467582 8.294226 9.403916 5.925076 3.446743 3.933446 2.169907 3.436212 1.095719 2.182138 11.397134 10.574655 10.682378 10.549701 10.338572 8.519993 7.089381 8.706087 6.314715 8.506581 10.391535 4.615922 13.832488 5.024402 2.494899 4.345295 0.000000 14.440304 14.825557 11.896998 14.760970 15.269741 6.364389 10.567616 9.646480 10.306513 5.358102 12.010574 12.565511 7.750956 9.615096 10.189045 8.207128 10.513717 8.847461 10.139470 6.366878 3.937096 3.453965 3.441573 2.183820 2.183146 1.095140 12.727280 12.243568 12.573340 12.635688 12.203977 10.681011 9.098194 10.636288 7.647972 8.764608 11.016238 5.828844 15.810185 4.362474 4.346767 2.514364 2.519166 0.000000 3.901157 5.019050 2.135404 2.906206 5.143540 7.786463 4.034468 3.753171 2.617540 7.494728 3.400634 3.677403 5.480589 3.166756 5.482018 4.564190 2.898477 5.310851 4.193809 6.942424 8.873474 9.854470 9.429590 11.186224 10.817840 11.635990 1.099821 2.457420 4.228946 4.771711 3.299490 6.042313 5.970522 5.834109 5.088179 6.290024 4.505224 6.984602 5.571579 9.670019 8.894219 11.976579 11.352255 12.710389 0.000000 3.639044 4.077385 2.132634 2.979428 5.186174 7.790933 4.190508 3.837202 2.695256 7.315591 3.682163 3.254034 5.408101 3.152991 5.620590 4.521999 2.858151 5.233847 4.126452 6.866595 8.698730 9.766529 9.164911 11.085843 10.564549 11.459822 1.102222 3.182798 4.680233 4.206012 2.422705 5.943811 6.039991 6.259245 5.079422 6.209260 4.436901 6.705981 4.693605 9.652139 8.551912 11.926798 11.046427 12.534132 1.798933 0.000000 4.444552 5.063893 2.044441 3.157939 5.863057 8.445547 5.569222 5.217891 3.974607 8.411890 4.867188 4.656840 6.211850 4.169386 7.032475 5.560213 3.358737 5.689204 4.358083 7.716400 9.829721 10.749703 10.471205 12.123105 11.879249 12.651902 1.099813 4.064539 5.710732 5.682250 4.039614 7.456202 7.500057 7.495536 6.280287 6.527353 4.278140 7.955601 5.400916 10.475500 9.970383 12.872046 12.454964 13.741930 1.805895 1.805075 0.000000 0.3216772 0.0638976 0.0552169 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= 303 303 303 303 303 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 108506 LenC2= 16061 LenP2D= 48163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 4.50D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 288 288 288 288 290 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1650.24178484788 -1649.55832442986 0.683460418016 -1648.62538901600 0.932935413864 -1650.77729298684 -2.151903970841 -1650.85705749924 -0.079764512404 -1650.96676607075 -0.109708571503 -1650.99978349068 -0.033017419936 -1651.00574142632 -0.005957935640 -1651.00644475500 -0.000703328676 -1651.00652106827 -0.000076313268 -1651.00655355832 -0.000032490056 -1651.00656608741 -0.000012529090 -1651.00650095068 0.000065136736 -1651.00650935812 -0.000008407445 -1651.00650492887 0.000004429256 -1651.00651388469 -0.000008955823 -1651.00651455826 -0.000000673570 -1651.00651460008 -0.000000041823 -1651.00651460442 -0.000000004341 -1651.00651460467 -0.000000000249 -1651.00651460462 0.000000000051 -1651.00651460 21 1.647288391596e+03 -9.004073580822e+03 3.139356734754e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325832 IEndB= 325832 NGot= 402653184 MDV= 402445435 LenX= 402445435 LenY= 402343870 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. -2.49932583e-01 -1.62989809e-01 -1.26065513e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.051971269 -0.040566301 -0.058956012 0.065124419 0.066277607 -0.015742682 -0.025421139 -0.014257319 -0.024525595 -0.000611615 -0.061211629 0.165252221 -0.132898652 0.078877737 -0.061219193 0.037156198 -0.017544440 -0.011594339 0.005332440 -0.011528640 -0.016640855 -0.044951185 0.003241383 -0.061119678 0.015651402 0.011688390 0.058290640 -0.002179359 0.002738260 0.002239502 -0.016785122 -0.004537095 0.018494520 0.020962305 -0.032358227 -0.034759717 -0.009801977 0.009899511 0.006441049 0.009808511 0.005536804 0.005565192 0.002953253 -0.000235204 0.000090109 -0.006273851 0.001169163 0.000623240 0.013131976 -0.007542693 0.007359556 0.003248159 -0.015479816 0.001315319 0.009289864 -0.005827538 0.001232219 -0.003937498 0.020668886 0.004111708 -0.020323931 -0.032484271 -0.003445034 0.033971500 -0.007244441 -0.011632986 -0.004877200 0.019218521 0.006290746 0.004831242 0.002031094 -0.000869316 -0.002390211 0.009410146 0.003213462 0.013770942 0.010296392 -0.001287894 -0.007860471 -0.000206636 0.014941601 0.003625333 -0.001146250 0.006574109 -0.004817214 0.002038864 -0.003583609 -0.001008998 0.004646302 -0.003081656 0.003769493 -0.003116142 0.002735232 -0.000180851 0.006512183 -0.011565086 0.002435316 -0.002413616 -0.001123415 -0.005908946 0.001382733 -0.001448694 -0.000019502 0.005332805 -0.002515257 0.006584836 0.001433595 -0.001597851 -0.003560674 -0.005023676 0.000687307 -0.005576645 -0.003248903 0.002913135 0.003474170 0.001574298 0.005302038 -0.009983332 -0.008453852 0.000650862 -0.007268491 0.001243561 0.002569013 0.004855312 -0.002887765 -0.002105471 -0.000919794 0.006074388 0.001867512 0.004941318 0.004487013 -0.000214036 -0.000520371 0.007813521 0.005496756 0.005281808 -0.003602168 0.007619175 -0.004094034 -0.002676535 -0.002847849 0.165252221 0.026459727 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1651.12953180453 -1651.12954813654 -0.000016332007 -1651.12954747415 0.000000662390 -1651.12954826441 -0.000000790264 -1651.12954834915 -0.000000084741 -1651.12954838548 -0.000000036329 -1651.12954839214 -0.000000006660 -1651.12954839243 -0.000000000288 -1651.12954839251 -0.000000000083 -1651.12954839254 -0.000000000030 -1651.12954839 10 1.644256694129e+03 -8.844311244797e+03 3.062177982661e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325832 IEndB= 325832 NGot= 402653184 MDV= 402445435 LenX= 402445435 LenY= 402343870 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 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 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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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 1.045861 -0.569334 -0.263198 -0.510677 -0.511915 -0.267071 -0.070409 -0.042684 -0.148378 -0.476524 -0.335188 -0.596095 0.314204 0.033824 -0.594427 -0.431903 0.214907 -0.365015 -0.344469 0.120430 0.492664 -0.346634 -0.451867 -0.214268 -0.198515 -0.256356 -0.487142 0.275509 0.258130 0.301103 0.321102 0.231021 0.260254 0.240510 0.252554 0.278434 0.260141 0.311173 0.383993 0.309878 0.214648 0.226597 0.224121 0.228330 0.232066 0.214830 0.235785 0.00000 -8.70836950e-01 2.29990698e+00 -5.86494133e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2134 5.8458 -1.4907 6.4261 -189.3749 -165.5728 -160.6407 2.2810 -8.1078 -5.4377 -17.5121 6.2900 11.2221 2.2810 -8.1078 -5.4377 379.4415 107.6462 -38.9779 65.5476 95.8329 30.2408 7.8740 34.7251 -28.9323 -27.6852 -20145.5857 -2934.4096 -1792.6141 400.0880 -11.8548 410.9078 578.1554 1276.9067 670.8099 -3809.6597 -3213.1217 -739.8831 326.7247 406.8993 33.1569 0 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AuxInfo=1/0/N:15,27,26,24,25,22,23,18,19,11,12,16,13,21,14,17,20,10,9,8,7,6,2,4,5,3,1/E:(4,5)(6,7)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,22.1,24.1,25.1/rA:47SOOO1O1O1NN2N2NCCC3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;s7;s8;;s7;s1s11;;s9;s7;s13s14;s3s14;s13;s17s18;s6s10s13;s10;s21;s21;s22;s23;s24s25;s3;s11;s11;s12;s12;s15;s15;s15;s16;s18;s19;s10;s2;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000110505 EM64L-G09RevD.01 10-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C17H20N4O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 372.27069999999975 0 1 AuxInfo=1/0/N:15,27,26,24,25,22,23,18,19,11,12,16,13,21,14,17,20,10,9,8,7,6,2,4,5,3,1/E:(4,5)(6,7)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,22.1,24.1,25.1/rA:47SOOO1O1O1NN2N2NCCC3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;s7;s8;;s7;s1s11;;s9;s7;s13s14;s3s14;s13;s17s18;s6s10s13;s10;s21;s21;s22;s23;s24s25;s3;s11;s11;s12;s12;s15;s15;s15;s16;s18;s19;s10;s2;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8905.inp" -scrdir="/scratch/" chk=000110505-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 000110505 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 32 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000172 0.000041 0.099870 0.025135 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.281123e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2486.7470300068 318 740 318 103 103 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 372.27069999999975 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2.132634 2.979428 5.186174 7.790934 4.190508 3.837203 2.695255 7.315591 3.682163 3.254034 5.408101 3.152991 5.620590 4.522000 2.858151 5.233847 4.126451 6.866595 8.698730 9.766529 9.164911 11.085843 10.564550 11.459822 1.102221 3.182797 4.680233 4.206013 2.422705 5.943811 6.039991 6.259245 5.079422 6.209259 4.436901 6.705980 4.693605 9.652140 8.551912 11.926798 11.046427 12.534133 1.798932 0.000000 4.444552 5.063894 2.044441 3.157939 5.863057 8.445547 5.569222 5.217891 3.974607 8.411890 4.867188 4.656839 6.211850 4.169386 7.032475 5.560213 3.358737 5.689203 4.358083 7.716400 9.829721 10.749703 10.471205 12.123105 11.879250 12.651901 1.099813 4.064540 5.710731 5.682250 4.039614 7.456202 7.500057 7.495536 6.280286 6.527352 4.278140 7.955601 5.400917 10.475499 9.970383 12.872045 12.454963 13.741930 1.805895 1.805075 0.000000 C17H20N4O5S 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 0 372.27069999999975 AuxInfo=1/0/N:15,27,26,24,25,22,23,18,19,11,12,16,13,21,14,17,20,10,9,8,7,6,2,4,5,3,1/E:(4,5)(6,7)(24,25)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2,22.1,24.1,25.1/rA:47SOOO1O1O1NN2N2NCCC3C3CC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;;s1;s1;;;s7;s8;;s7;s1s11;;s9;s7;s13s14;s3s14;s13;s17s18;s6s10s13;s10;s21;s21;s22;s23;s24s25;s3;s11;s11;s12;s12;s15;s15;s15;s16;s18;s19;s10;s2;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3216772 0.0638976 0.0552169 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= 21321 NPrTT= 108506 LenC2= 16061 LenP2D= 48163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 4.50D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 288 288 289 289 291 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1650.30002166055 -1649.28647079301 1.013550867542 -1650.15482461514 -0.868353822129 -1647.80387038690 2.350954228242 -1650.87411005111 -3.070239664208 -1650.85959652238 0.014513528726 -1651.03174969776 -0.172153175378 -1651.12547914379 -0.093729446032 -1651.12696019746 -0.001481053668 -1651.12885661898 -0.001896421523 -1651.12931839028 -0.000461771295 -1651.12937225672 -0.000053866443 -1651.12942965579 -0.000057399071 -1651.12943682475 -0.000007168962 -1651.12949839147 -0.000061566719 -1651.12950478154 -0.000006390072 -1651.12949950814 0.000005273407 -1651.12950719833 -0.000007690192 -1651.12950763131 -0.000000432977 -1651.12950766507 -0.000000033760 -1651.12950766709 -0.000000002025 -1651.12950766724 -0.000000000149 -1651.12950766728 -0.000000000040 -1651.12950766735 -0.000000000075 -1651.12950767 24 1.644256987180e+03 -8.844311740411e+03 3.062178215557e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326356 IEndB= 326356 NGot= 402653184 MDV= 402444911 LenX= 402444911 LenY= 402343346 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652392 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= 630000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.21D-14 1.00D-09 XBig12= 1.27D+03 1.64D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.21D-14 1.00D-09 XBig12= 7.64D+02 4.35D+00. 141 vectors produced by pass 2 Test12= 2.21D-14 1.00D-09 XBig12= 2.23D+00 1.84D-01. 141 vectors produced by pass 3 Test12= 2.21D-14 1.00D-09 XBig12= 1.22D-03 4.15D-03. 114 vectors produced by pass 4 Test12= 2.21D-14 1.00D-09 XBig12= 2.56D-07 4.12D-05. 18 vectors produced by pass 5 Test12= 2.21D-14 1.00D-09 XBig12= 1.95D-11 3.06D-07. 3 vectors produced by pass 6 Test12= 2.21D-14 1.00D-09 XBig12= 2.78D-15 4.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.15D-14 Solved reduced A of dimension 699 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 314.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 473.867 -6.973 322.512 5.861 0.298 146.077 769.591 -66.195 795.249 3.554 1.241 295.290 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7874.100S 2017-08-10T00:38:41.000+02:00 -88.33121 -18.82021 -18.80283 -18.80115 -18.80087 -18.73718 -14.09470 -14.09133 -14.04495 -14.04440 -10.00835 -9.98677 -9.98550 -9.98474 -9.96224 -9.95730 -9.95628 -9.94599 -9.92620 -9.92377 -9.91545 -9.91334 -9.91192 -9.91029 -9.90536 -9.90338 -9.89838 -7.92202 -5.94162 -5.94099 -5.93883 -1.01702 -1.00639 -0.97701 -0.95063 -0.93581 -0.91462 -0.88158 -0.86491 -0.79389 -0.77315 -0.76990 -0.72632 -0.71002 -0.69028 -0.67914 -0.67601 -0.66524 -0.63963 -0.61077 -0.59368 -0.58170 -0.56185 -0.55320 -0.53668 -0.51782 -0.50957 -0.49502 -0.48901 -0.48659 -0.47360 -0.46811 -0.45824 -0.45435 -0.44489 -0.44125 -0.43086 -0.42080 -0.41540 -0.40087 -0.39963 -0.39575 -0.39194 -0.38983 -0.38787 -0.38643 -0.38527 -0.38216 -0.37560 -0.37321 -0.36151 -0.35529 -0.34458 -0.34258 -0.32763 -0.32065 -0.31920 -0.30390 -0.30225 -0.29360 -0.28971 -0.28677 -0.27823 -0.27427 -0.27152 -0.26364 -0.26284 -0.22709 -0.22243 -0.22037 -0.20611 -0.19773 -0.19190 -0.14229 -0.10382 -0.07892 -0.07568 -0.03837 -0.03590 -0.03215 -0.02149 -0.00326 0.01825 0.03028 0.03745 0.05123 0.05344 0.05654 0.06446 0.07510 0.08930 0.09123 0.09795 0.10251 0.11012 0.11588 0.11899 0.13081 0.13244 0.13552 0.13836 0.14783 0.14801 0.15261 0.15693 0.16029 0.16390 0.17033 0.17217 0.18149 0.19062 0.19585 0.19925 0.20318 0.20785 0.21590 0.22243 0.22530 0.23119 0.23377 0.23724 0.24084 0.24990 0.25553 0.26414 0.27223 0.27605 0.28053 0.28694 0.29282 0.29498 0.30006 0.30233 0.30576 0.32385 0.32841 0.32986 0.33226 0.33367 0.34004 0.34592 0.34618 0.35144 0.36466 0.36745 0.37219 0.37610 0.38014 0.38631 0.38843 0.39452 0.39582 0.39947 0.40600 0.40868 0.41102 0.41561 0.41632 0.42356 0.42819 0.43780 0.44063 0.45325 0.46291 0.47026 0.47582 0.47963 0.48404 0.49812 0.51129 0.51351 0.52080 0.53838 0.55064 0.56366 0.56644 0.57573 0.58097 0.59184 0.59278 0.60813 0.61649 0.61957 0.62945 0.63375 0.63433 0.64665 0.65052 0.65982 0.66864 0.67542 0.68979 0.69758 0.70753 0.71310 0.72791 0.73638 0.74802 0.76228 0.79119 0.79522 0.80097 0.80520 0.82255 0.82598 0.83053 0.84458 0.84652 0.86918 0.88025 0.88283 0.90479 0.90526 0.91014 0.92511 0.95218 0.95747 0.96159 0.97067 0.99278 0.99830 1.01214 1.02107 1.02937 1.03304 1.04211 1.05275 1.06974 1.07338 1.08724 1.11204 1.12180 1.13088 1.13800 1.14830 1.15536 1.17296 1.18385 1.19213 1.21690 1.22332 1.24403 1.28347 1.28770 1.30017 1.34261 1.34585 1.35757 1.39212 1.42113 1.46814 1.48519 1.49259 1.52553 1.57050 1.72194 1.77029 5.03343 5.03605 5.04066 7.18228 22.25452 22.31932 22.45055 22.50355 22.50564 22.53748 22.54586 22.55778 22.57031 22.58197 22.60841 22.63220 22.66189 22.67536 22.70822 22.76938 22.77786 31.34418 31.48344 31.50800 31.55799 41.34203 41.38581 41.42030 41.54557 41.56486 191.39495 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 S O O O O O N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1.045923 -0.569355 -0.263138 -0.510687 -0.511927 -0.267079 -0.070546 -0.042638 -0.148424 -0.476524 -0.335123 -0.596064 0.314187 0.033895 -0.594391 -0.431802 0.214844 -0.365026 -0.344458 0.120391 0.492733 -0.346651 -0.451866 -0.214302 -0.198544 -0.256308 -0.487179 0.275501 0.258099 0.301086 0.321106 0.230988 0.260265 0.240507 0.252573 0.278401 0.260119 0.311174 0.383996 0.309874 0.214649 0.226610 0.224119 0.228304 0.232086 0.214802 0.235799 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 S O O O O O N N N N C C C C C C C C C C C C C C C C C 1.045923 -0.185359 -0.263138 -0.510687 -0.511927 -0.267079 -0.070546 -0.042638 -0.148424 -0.165351 0.198477 0.026127 0.314187 0.033895 0.137370 -0.179229 0.214844 -0.086625 -0.084339 0.120391 0.492733 -0.036777 -0.237217 0.012308 0.025575 -0.028004 0.195508 0.00000 8.66079854e-01 -2.30210552e+00 5.85228453e-01 4.73867218e+02 -6.97303319e+00 3.22511907e+02 5.86089023e+00 2.97820026e-01 1.46077361e+02 -17.2451 -7.4237 -3.9764 -0.0017 -0.0015 -0.0013 1.5177 7.4932 17.4253 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -17.1079 6.9096 17.3145 28.2582 37.7797 42.2453 50.7977 56.8557 61.1958 82.5898 93.5497 98.0111 113.6840 124.2014 141.3518 175.2832 179.7751 190.2758 205.2738 215.4329 226.9022 238.9835 248.2595 262.8266 277.1657 287.1099 295.0659 305.7720 319.8236 338.2583 344.5249 358.8863 395.2629 407.7792 422.8606 429.5629 486.7728 509.5619 510.2983 513.2543 547.6842 560.4067 592.2868 594.7001 614.4963 630.6059 640.4194 663.4541 696.3764 719.9443 743.8887 752.3651 769.4099 774.7617 801.8819 837.2911 842.1601 842.8546 852.0033 880.2968 912.2071 917.5059 928.7046 956.4272 971.9739 975.2170 984.1207 985.6606 1001.7251 1008.2551 1022.8091 1025.0593 1030.3272 1049.8551 1080.7018 1093.6491 1103.1014 1105.1701 1115.8212 1127.2479 1143.6545 1169.7718 1171.8544 1187.2739 1227.7105 1247.3017 1251.3554 1255.9768 1259.2661 1266.5523 1281.2443 1320.1652 1344.7585 1355.6310 1371.2092 1383.1112 1387.7134 1393.6614 1406.4268 1425.0456 1430.7199 1432.5763 1443.5116 1450.8976 1456.9557 1467.7217 1480.1395 1486.2094 1486.7863 1513.5141 1553.9963 1594.4153 1603.6720 1612.6301 1616.0453 2973.8539 3009.2362 3016.1563 3049.6712 3073.0980 3086.4884 3104.9615 3120.3258 3126.0500 3131.2528 3138.3088 3142.5107 3143.2163 3158.9984 3164.5767 3169.9000 3178.7858 3196.6485 3495.2192 3533.1333 10.7298 6.4491 4.4224 5.1836 4.3948 5.2475 4.0109 2.5547 4.2542 5.7312 4.0567 2.9544 3.5890 5.2495 2.4995 3.9984 1.8274 3.7747 2.1785 2.0062 3.1935 2.4859 2.9079 4.7294 4.6460 4.2431 4.5451 4.8415 9.7870 7.0157 5.2234 7.9953 5.1719 2.9317 4.3984 5.5246 3.3834 6.0004 3.2166 4.5337 9.4762 6.0187 5.8863 5.5864 6.4636 6.1804 1.2851 4.6011 1.9738 5.3763 5.0828 3.6269 1.7374 1.2393 6.3051 7.6329 1.5381 3.3440 1.6090 4.7855 1.5971 1.4337 3.9650 5.0939 1.3494 6.9611 6.0304 1.3724 1.3085 2.0133 1.9394 2.2297 2.4057 1.9119 1.9489 1.8501 1.4403 1.6778 1.2849 1.3120 1.3882 1.7873 1.0776 1.1141 2.8777 2.7413 1.6827 1.6068 2.1288 1.7531 1.9666 1.5098 3.7168 1.5114 1.8978 5.3184 3.6529 4.1293 1.0978 2.1124 1.1539 1.5739 1.1028 1.0559 1.0794 1.0451 2.3666 1.1193 2.3643 2.2630 7.3694 8.5416 4.1968 5.7806 6.0495 1.0363 1.0300 1.0579 1.1020 1.0563 1.1045 1.0886 1.1031 1.0973 1.0866 1.0897 1.1054 1.0933 1.0879 1.0998 1.1112 1.0974 1.0951 1.0665 1.0756 0.0019 0.0002 0.0008 0.0024 0.0037 0.0055 0.0061 0.0049 0.0094 0.0230 0.0209 0.0167 0.0273 0.0477 0.0294 0.0724 0.0348 0.0805 0.0541 0.0549 0.0969 0.0836 0.1056 0.1925 0.2103 0.2061 0.2332 0.2667 0.5898 0.4730 0.3653 0.6067 0.4761 0.2872 0.4634 0.6006 0.4723 0.9180 0.4935 0.7037 1.6747 1.1137 1.2166 1.1641 1.4380 1.4480 0.3105 1.1933 0.5639 1.6418 1.6572 1.2096 0.6060 0.4383 2.3887 3.1528 0.6427 1.3997 0.6881 2.1849 0.7830 0.7111 2.0149 2.7454 0.7511 3.9006 3.4411 0.7856 0.7736 1.2058 1.1954 1.3804 1.5047 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