Gaussian 09 GINC-KIMIK2026 CBGUSER 000260237 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 360.23839999999973 0 1 AuxInfo=1/0/N:9,10,11,12,19,21,20,22,23,25,24,26,13,14,15,16,17,18,27,28,5,6,7,8,1,3,2,4/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26,27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,25.1,26.1,27.1,28.1/rA:50O1O1O1O1N2N2NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s3;s2s4;;s9;s9;s10;s5s11;s6s12;s5;s6;s15;s16;s17;s18;s17;s18;s19;s20;s21;s22;s7s23s25;s8s24s26;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31008.inp" -scrdir="/scratch/" chk=000260237.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000260237 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 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 12 12 12 1 1 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 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 3 4 5 5 6 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 7 8 7 8 13 15 14 16 27 28 10 11 29 30 12 31 32 13 33 34 14 35 36 37 38 39 40 17 41 18 42 19 21 20 22 23 43 24 44 25 45 26 46 27 47 28 48 27 49 28 50 1.2202 1.2202 1.2201 1.2201 1.4726 1.2909 1.4726 1.2909 1.4803 1.4803 1.5333 1.5331 1.1087 1.1077 1.5331 1.1077 1.1086 1.5394 1.1109 1.1078 1.5394 1.1109 1.1078 1.1123 1.1181 1.1181 1.1123 1.4867 1.1035 1.4867 1.1035 1.407 1.4051 1.407 1.4051 1.3933 1.0913 1.3933 1.0913 1.3942 1.0948 1.3942 1.0948 1.4037 1.096 1.4037 1.096 1.403 1.0961 1.403 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 13 14 1 1 3 2 2 4 10 10 10 11 11 29 9 9 9 12 12 31 9 9 9 13 13 33 10 10 10 14 14 35 5 5 5 11 11 37 6 6 6 12 12 39 5 5 17 6 6 18 15 15 19 16 16 20 17 17 23 18 18 24 17 17 25 18 18 26 19 19 27 20 20 28 21 21 27 22 22 28 7 7 23 8 8 24 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 16 3 27 27 4 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 11 37 38 37 38 38 12 39 40 39 40 40 17 41 41 18 42 42 19 21 21 20 22 22 23 43 43 24 44 44 25 45 45 26 46 46 27 47 47 28 48 48 27 49 49 28 50 50 23 25 25 24 26 26 120.4146 120.4206 124.891 117.5247 117.5836 124.8912 117.5254 117.5827 112.9158 109.6763 110.0014 108.8147 109.6246 105.5367 112.9126 110.0039 109.6762 109.6224 108.8165 105.5383 113.7771 109.0232 110.1254 109.0959 108.627 105.8894 113.7727 109.0234 110.1266 109.0958 108.6308 105.8891 109.6535 114.7058 106.3092 110.2066 109.2257 106.5154 109.6433 106.317 114.7097 109.2237 110.2088 106.514 119.0001 126.5486 114.4471 118.9997 126.5487 114.4473 118.7836 121.2004 120.0149 118.7831 121.2021 120.0137 120.1708 120.2816 119.5422 120.1716 120.2817 119.5414 120.2316 119.5544 120.2052 120.2321 119.5545 120.2046 119.1886 121.0461 119.7651 119.1884 121.046 119.7654 119.1523 120.9864 119.8611 119.1526 120.9864 119.8608 119.354 119.4076 121.238 119.3548 119.407 121.2378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 15 15 15 13 13 16 16 16 14 14 1 1 3 3 2 2 4 4 11 11 11 29 29 29 30 30 30 10 10 10 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 5 5 41 41 6 6 42 42 15 15 21 21 15 15 19 19 16 16 22 22 16 16 20 20 17 17 43 43 18 18 44 44 17 17 45 45 18 18 46 46 19 19 47 47 20 20 48 48 21 21 49 49 22 22 50 50 5 5 5 5 5 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 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 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 13 13 13 15 15 14 14 14 16 16 27 27 27 27 28 28 28 28 10 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 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 11 37 38 17 41 12 39 40 18 42 23 25 23 25 24 26 24 26 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 5 37 38 5 37 38 5 37 38 6 39 40 6 39 40 6 39 40 19 21 19 21 20 22 20 22 23 43 23 43 25 45 25 45 24 44 24 44 26 46 26 46 27 47 27 47 28 48 28 48 27 49 27 49 28 50 28 50 7 25 7 25 8 26 8 26 7 23 7 23 8 24 8 24 119.7173 -4.8961 -122.3252 179.324 0.116 120.0651 -121.9808 -4.5461 179.3046 0.1044 -1.3217 178.9035 178.9726 -0.8023 -1.3028 178.9232 178.9913 -0.7827 -173.891 63.2982 -52.3559 -52.3559 -175.1667 69.1793 63.2948 -59.5159 -175.17 -64.9331 173.0583 57.2874 173.0462 51.0376 -64.7334 58.0907 -63.9179 -179.6889 -64.9853 173.0091 57.2378 58.0378 -63.9678 -179.7391 172.9951 50.9894 -64.7818 -69.9389 57.2445 173.9347 52.0295 179.2129 -64.0969 167.0177 -65.7989 50.8912 -70.0299 173.8413 57.1527 51.9357 -64.1931 179.1183 166.9254 50.7966 -65.892 -155.0258 25.3685 24.2752 -155.3304 -155.0935 25.2959 24.2007 -155.4099 -179.544 1.2999 0.0665 -179.0896 179.3477 -1.7265 -0.2532 178.6727 -179.551 1.2926 0.0643 -179.0921 179.3551 -1.7185 -0.2508 178.6756 0.4324 -179.3916 179.5947 -0.2292 0.4315 -179.3931 179.5942 -0.2304 -0.065 179.7571 -178.9838 0.8383 -0.0646 179.7571 -178.984 0.8377 179.4675 -0.7618 -0.7062 179.0644 179.4721 -0.7582 -0.701 179.0687 -179.6518 0.5777 0.5241 -179.2464 -179.6561 0.5743 0.5202 -179.2495 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 266 300 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 50 50 50 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= 22578 NPrTT= 116094 LenC2= 18389 LenP2D= 55768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 5.62D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00245 0.00290 0.00329 0.00534 0.00629 0.00642 0.00701 0.00731 0.00942 0.01189 0.01613 0.01627 0.01706 0.01733 0.01738 0.02021 0.02022 0.02062 0.02066 0.02074 0.02086 0.02097 0.02101 0.02103 0.02105 0.02122 0.02123 0.02125 0.02181 0.03134 0.03294 0.03336 0.03340 0.03372 0.04029 0.04443 0.04754 0.04756 0.04783 0.04808 0.04844 0.05900 0.05966 0.07894 0.08447 0.08529 0.08570 0.08580 0.08912 0.09676 0.11180 0.11230 0.12354 0.12380 0.12634 0.12817 0.13760 0.14141 0.15634 0.15873 0.15995 0.15999 0.16000 0.16000 0.16000 0.16000 0.16004 0.16031 0.21421 0.21924 0.21975 0.22000 0.22000 0.22013 0.22050 0.22086 0.22274 0.22969 0.22982 0.23601 0.24000 0.24198 0.24998 0.24999 0.25000 0.25000 0.25001 0.25003 0.25007 0.25193 0.25482 0.28572 0.28868 0.29104 0.29142 0.29745 0.30416 0.31761 0.31862 0.32353 0.32390 0.32507 0.32543 0.32743 0.32793 0.32837 0.32844 0.32847 0.33081 0.33189 0.33299 0.33756 0.33817 0.34122 0.34123 0.34124 0.34165 0.34269 0.34282 0.34535 0.34658 0.34756 0.35428 0.35876 0.41057 0.41173 0.41787 0.41794 0.44797 0.44797 0.44901 0.45318 0.45573 0.45646 0.46679 0.48464 0.62415 0.69787 0.70338 0.95297 0.95301 0.95360 1.07272 RFO step: Lambda=-2.55238548D-08. 1 2 0.00034301 0.00000019 0.00000003 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 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.44133 2.44133 2.44075 2.44075 2.78710 2.46427 2.78709 2.46427 2.80411 2.80411 2.92608 2.92304 2.09585 2.09457 2.92304 2.09457 2.09585 2.92609 2.09132 2.09499 2.92610 2.09132 2.09499 2.10643 2.09503 2.09503 2.10643 2.79824 2.10449 2.79824 2.10449 2.68685 2.69103 2.68685 2.69103 2.66031 2.07190 2.66031 2.07190 2.65325 2.06756 2.65325 2.06756 2.66792 2.06579 2.66792 2.06579 2.67485 2.06566 2.67485 2.06566 2.08856 2.08856 2.16569 2.05897 2.05852 2.16569 2.05897 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0.00009 0.00011 0.00035 0.00034 0.00033 0.00033 0.00032 0.00032 0.00034 0.00032 0.00032 0.00003 0.00000 0.00000 0.00005 0.00003 0.00002 0.00005 0.00002 0.00002 0.00004 0.00001 0.00001 0.00005 0.00002 0.00002 0.00006 0.00003 0.00003 -0.00012 -0.00015 -0.00014 -0.00010 -0.00013 -0.00011 -0.00009 -0.00013 -0.00011 -0.00013 -0.00014 -0.00016 -0.00011 -0.00012 -0.00014 -0.00010 -0.00011 -0.00013 -0.00041 -0.00043 -0.00008 -0.00010 -0.00040 -0.00043 -0.00009 -0.00011 -0.00002 0.00001 0.00000 0.00003 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00006 -0.00006 0.00001 0.00000 0.00001 -0.00001 0.00000 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0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00008 -0.00008 -0.00001 -0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00003 0.00000 0.00001 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00003 -0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00001 -0.00003 -0.00003 0.00004 -0.00001 0.00001 0.00002 -0.00003 -0.00003 0.00004 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 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0.00000 -0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00004 -0.00003 -0.00003 -0.00001 -0.00004 -0.00003 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 2.44133 2.44133 2.44074 2.44074 2.78707 2.46426 2.78707 2.46426 2.80404 2.80404 2.92607 2.92302 2.09588 2.09455 2.92302 2.09456 2.09588 2.92613 2.09132 2.09500 2.92613 2.09132 2.09500 2.10643 2.09502 2.09502 2.10643 2.79826 2.10449 2.79826 2.10449 2.68685 2.69101 2.68685 2.69101 2.66029 2.07190 2.66029 2.07190 2.65324 2.06756 2.65324 2.06756 2.66793 2.06580 2.66793 2.06580 2.67485 2.06567 2.67485 2.06567 2.08857 2.08857 2.16569 2.05896 2.05853 2.16570 2.05896 2.05853 1.98750 1.89197 1.93199 1.89103 1.90167 1.85454 1.98750 1.93199 1.89197 1.90167 1.89103 1.85454 1.99790 1.91252 1.91135 1.87787 1.88892 1.87093 1.99790 1.91251 1.91135 1.87787 1.88892 1.87093 1.92642 1.97190 1.86250 1.93746 1.88316 1.87806 1.92642 1.86250 1.97190 1.88315 1.93746 1.87806 2.12192 2.13852 2.02268 2.12192 2.13852 2.02268 2.08749 2.11164 2.08403 2.08749 2.11164 2.08403 2.10761 2.08674 2.08878 2.10761 2.08674 2.08878 2.10380 2.06100 2.11838 2.10380 2.06100 2.11838 2.06740 2.13104 2.08473 2.06740 2.13104 2.08473 2.07186 2.12962 2.08170 2.07186 2.12962 2.08170 2.07489 2.07664 2.13165 2.07489 2.07664 2.13165 2.28747 0.10661 -1.95389 3.11438 -0.01505 2.28745 -1.95391 0.10659 3.11435 -0.01504 -0.01674 3.12555 3.12747 -0.01342 -0.01673 3.12556 3.12747 -0.01342 -2.97279 1.16084 -0.86675 -0.86674 -3.01630 1.23930 1.16084 -0.98871 -3.01630 -1.19785 2.97428 0.92668 2.97876 0.86771 -1.17990 0.96813 -1.14292 3.09266 -1.19782 2.97431 0.92671 0.96817 -1.14288 3.09269 2.97879 0.86774 -1.17986 -1.19986 1.00049 3.05434 0.93020 3.13056 -1.09878 2.94656 -1.13627 0.91758 -1.19985 3.05435 1.00051 0.93022 -1.09877 3.13057 2.94657 0.91759 -1.13625 -3.07878 0.05513 0.05141 -3.09787 -3.07877 0.05513 0.05138 -3.09789 3.13568 0.00562 0.00165 -3.12841 -3.13922 -0.00034 -0.00529 3.13358 3.13568 0.00561 0.00165 -3.12841 -3.13922 -0.00034 -0.00529 3.13358 0.00422 -3.13088 3.13427 -0.00083 0.00422 -3.13088 3.13427 -0.00083 0.00291 -3.14007 -3.13588 0.00433 0.00291 -3.14007 -3.13588 0.00433 3.13557 -0.00675 -0.01234 3.12853 3.13556 -0.00675 -0.01234 3.12853 -3.13911 0.00321 0.00383 -3.13704 -3.13911 0.00321 0.00383 -3.13704 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.001226 0.000343 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.055740e-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 R50 R51 1 2 3 4 5 5 6 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 7 8 7 8 13 15 14 16 27 28 10 11 29 30 12 31 32 13 33 34 14 35 36 37 38 39 40 17 41 18 42 19 21 20 22 23 43 24 44 25 45 26 46 27 47 28 48 27 49 28 50 1.2919 1.2919 1.2916 1.2916 1.4749 1.304 1.4749 1.304 1.4839 1.4839 1.5484 1.5468 1.1091 1.1084 1.5468 1.1084 1.1091 1.5484 1.1067 1.1086 1.5484 1.1067 1.1086 1.1147 1.1086 1.1086 1.1147 1.4808 1.1136 1.4808 1.1136 1.4218 1.424 1.4218 1.424 1.4078 1.0964 1.4078 1.0964 1.404 1.0941 1.404 1.0941 1.4118 1.0932 1.4118 1.0932 1.4155 1.0931 1.4155 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 13 14 1 1 3 2 2 4 10 10 10 11 11 29 9 9 9 12 12 31 9 9 9 13 13 33 10 10 10 14 14 35 5 5 5 11 11 37 6 6 6 12 12 39 5 5 17 6 6 18 15 15 19 16 16 20 17 17 23 18 18 24 17 17 25 18 18 26 19 19 27 20 20 28 21 21 27 22 22 28 7 7 23 8 8 24 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 16 3 27 27 4 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 11 37 38 37 38 38 12 39 40 39 40 40 17 41 41 18 42 42 19 21 21 20 22 22 23 43 43 24 44 44 25 45 45 26 46 46 27 47 47 28 48 48 27 49 49 28 50 50 23 25 25 24 26 26 119.6656 119.6655 124.0851 117.9701 117.9446 124.085 117.9702 117.9447 113.8765 108.4027 110.6928 108.3476 108.9573 106.2584 113.8765 110.6929 108.4027 108.9575 108.3473 106.2583 114.4707 109.5774 109.5134 107.593 108.228 107.1973 114.471 109.5772 109.5135 107.593 108.2279 107.1972 110.3764 112.9803 106.7132 111.0098 107.8987 107.6029 110.3764 106.7133 112.9804 107.8984 111.0098 107.6029 121.5763 122.5288 115.8913 121.5764 122.5287 115.8913 119.6041 120.9881 119.4063 119.604 120.9882 119.4063 120.757 119.5612 119.6786 120.757 119.5612 119.6785 120.5388 118.0857 121.3754 120.5388 118.0857 121.3754 118.452 122.0997 119.4473 118.452 122.0997 119.4473 118.7079 122.0187 119.2733 118.7079 122.0187 119.2733 118.8816 118.9818 122.1367 118.8816 118.9818 122.1366 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 15 15 15 13 13 16 16 16 14 14 1 1 3 3 2 2 4 4 11 11 11 29 29 29 30 30 30 10 10 10 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 5 5 41 41 6 6 42 42 15 15 21 21 15 15 19 19 16 16 22 22 16 16 20 20 17 17 43 43 18 18 44 44 17 17 45 45 18 18 46 46 19 19 47 47 20 20 48 48 21 21 49 49 22 22 50 5 5 5 5 5 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 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 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 13 13 13 15 15 14 14 14 16 16 27 27 27 27 28 28 28 28 10 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 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 11 37 38 17 41 12 39 40 18 42 23 25 23 25 24 26 24 26 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 5 37 38 5 37 38 5 37 38 6 39 40 6 39 40 6 39 40 19 21 19 21 20 22 20 22 23 43 23 43 25 45 25 45 24 44 24 44 26 46 26 46 27 47 27 47 28 48 28 48 27 49 27 49 28 50 28 50 7 25 7 25 8 26 8 26 7 23 7 23 8 24 8 131.0742 6.1187 -111.9357 178.4114 -0.8683 131.072 -111.9381 6.1164 178.4127 -0.8685 -0.9607 179.0804 179.1856 -0.7734 -0.9589 179.082 179.184 -0.775 -170.3461 66.4945 -49.6782 -49.6779 -172.8373 70.99 66.4947 -56.6647 -172.8373 -68.6383 170.4101 53.0903 170.6627 49.711 -67.6088 55.4616 -65.49 177.1901 -68.6363 170.412 53.0922 55.4637 -65.4879 177.1923 170.6647 49.7131 -67.6067 -68.7353 57.3357 175.0115 53.3054 179.3763 -62.9478 168.8352 -65.0939 52.582 -68.7339 175.0129 57.3372 53.3068 -62.9464 179.3778 168.8365 52.5833 -65.0925 -176.3835 3.1765 2.9415 -177.4986 -176.3845 3.1752 2.9419 -177.4984 179.6617 0.322 0.0947 -179.2449 -179.863 -0.02 -0.3022 179.5407 179.6615 0.3219 0.0948 -179.2449 -179.8628 -0.02 -0.3022 179.5406 0.2407 -179.3883 179.5796 -0.0494 0.2407 -179.3883 179.5795 -0.0494 0.1649 -179.9133 -179.6727 0.249 0.165 -179.9133 -179.6726 0.2491 179.6564 -0.386 -0.7046 179.253 179.6562 -0.3861 -0.7047 179.253 -179.8579 0.1845 0.2181 -179.7395 -179.8578 0.1845 0.2183 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.23839999999973 AuxInfo=1/0/N:9,10,11,12,19,21,20,22,23,25,24,26,13,14,15,16,17,18,27,28,5,6,7,8,1,3,2,4/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26,27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,25.1,26.1,27.1,28.1/rA:50O1O1O1O1N2N2NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s3;s2s4;;s9;s9;s10;s5s11;s6s12;s5;s6;s15;s16;s17;s18;s17;s18;s19;s20;s21;s22;s7s23s25;s8s24s26;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.199499 0.000000 2.163452 9.022062 0.000000 9.018519 2.163452 10.664226 0.000000 7.281602 8.673386 6.984496 8.913094 0.000000 8.661199 7.281660 8.906448 6.984387 5.053244 0.000000 1.220193 7.831544 1.220053 9.484685 6.494559 8.233257 0.000000 7.828612 1.220189 9.485727 1.220055 8.242635 6.494542 8.309205 0.000000 9.444146 10.012460 8.985051 9.841719 3.097431 3.889204 8.617704 9.326458 0.000000 10.004391 9.449058 9.836913 8.987495 3.887243 3.098086 9.319937 8.621505 1.533310 0.000000 9.540061 10.379677 9.042094 10.233656 2.462377 5.088339 8.683968 9.736619 1.533068 2.555765 0.000000 10.368656 9.541451 10.227137 9.042380 5.086350 2.462199 9.727793 8.684881 2.555718 1.533069 3.923078 0.000000 8.700851 9.288915 8.455174 9.193554 1.472629 5.094499 7.950589 8.694050 2.573531 3.140055 1.539402 4.581734 0.000000 9.275750 8.700905 9.185590 8.455084 5.092477 1.472612 8.683410 7.950581 3.140430 2.573459 4.581976 1.539391 5.026669 0.000000 6.401919 7.417734 6.414129 7.761128 1.290893 4.450445 5.751688 7.026903 3.662555 4.122951 3.454170 5.101762 2.399964 4.814883 0.000000 7.405194 6.401961 7.754496 6.414130 4.456431 1.290894 7.017565 5.751712 4.130038 3.667823 5.109783 3.456515 4.823453 2.400020 3.608474 0.000000 4.948676 7.118986 4.950126 7.872892 2.395292 5.100743 4.265342 6.963056 4.770200 5.360843 4.680194 6.122548 3.769338 5.516658 1.486670 4.023195 0.000000 7.108421 4.948716 7.868337 4.950123 5.108328 2.395289 6.956021 4.265364 5.367671 4.774837 6.130943 4.681850 5.526320 3.769362 4.027186 1.486670 4.288679 0.000000 4.127874 5.904460 4.724722 6.888514 3.619919 5.447875 3.764672 5.899984 5.924850 6.270190 5.912244 6.909890 4.861556 6.164784 2.490847 4.220955 1.407028 4.009195 0.000000 5.896150 4.127906 6.886945 4.724717 5.460590 3.620107 5.896088 3.764683 6.279450 5.931003 6.921737 5.914487 6.178600 4.861711 4.231845 2.490845 4.016396 1.407033 3.346039 0.000000 4.723786 8.244728 4.130505 9.149037 2.886989 5.843532 3.765084 8.179685 5.037666 5.943044 4.945647 6.639691 4.345636 5.976456 2.519633 4.843881 1.405055 5.347797 2.435518 5.020262 0.000000 8.234515 4.723798 9.144027 4.130477 5.847051 2.886765 8.172485 3.765083 5.946915 5.039888 6.644520 4.946115 5.982151 4.345518 4.844338 2.519659 5.345379 1.405058 5.012112 2.435511 6.528341 0.000000 2.736093 6.023242 3.575364 7.384228 4.793608 6.429809 2.489774 6.282389 7.066961 7.504106 7.101089 8.027703 6.132928 7.122441 3.775918 5.159679 2.427248 4.884818 1.393298 3.907094 2.810140 5.965477 0.000000 6.017936 2.736120 7.384796 3.575370 6.442534 4.793750 6.281284 2.489786 7.512890 7.072604 8.039292 7.102962 7.136184 6.133046 5.171712 3.775927 4.893995 2.427264 3.911423 1.393301 5.974839 2.810140 4.281487 0.000000 3.574757 8.337763 2.737796 9.535185 4.266312 6.767941 2.489804 8.466826 6.338148 7.231359 6.316268 7.794139 5.732121 6.957559 3.795957 5.680943 2.427017 6.034999 2.810876 5.414187 1.394155 7.289815 2.445677 6.228956 0.000000 8.329694 3.574759 9.531928 2.737769 6.772798 4.266150 8.461742 2.489800 7.235603 6.340436 7.799659 6.316629 6.964243 5.732017 5.684137 3.795977 6.035470 2.427024 5.409726 2.810867 7.291844 1.394153 6.222667 2.445673 7.919114 0.000000 2.312929 7.316845 2.313525 8.726633 5.040276 7.014796 1.480308 7.603354 7.230583 7.911342 7.260896 8.409031 6.486690 7.464191 4.271451 5.803679 2.785046 5.821112 2.412332 4.919650 2.411965 7.031076 1.403721 5.475206 1.402961 7.436511 0.000000 7.311208 2.312937 8.725930 2.313520 7.023863 5.040269 7.601098 1.480312 7.917946 7.234588 8.417790 7.261977 7.474716 6.486694 5.811975 4.271470 5.826567 2.785063 4.920621 2.412331 7.037151 2.411967 5.473156 1.403720 7.440132 1.402961 6.738854 0.000000 10.159719 10.990566 9.525099 10.818743 4.017790 4.490033 9.270893 10.302243 1.108653 2.173681 2.162338 2.747816 3.511019 3.426038 4.665143 4.889764 5.651155 6.231546 6.855255 7.151762 5.717152 6.833432 7.916166 8.434447 6.949127 8.164957 7.943612 8.869893 0.000000 8.455637 9.434006 7.972455 9.471544 2.770445 3.503584 7.619521 8.841717 1.107686 2.177126 2.172082 2.837556 2.810463 2.832625 3.107262 3.497797 3.973607 4.795079 5.131043 5.548707 4.144969 5.601401 6.176436 6.841776 5.381122 6.884460 6.267629 7.410843 1.764640 0.000000 9.425223 8.461067 9.465711 7.975493 3.500864 2.770931 8.834347 7.623900 2.177154 1.107681 2.837677 2.172050 2.832265 2.809927 3.490267 3.112715 4.787613 3.978782 5.538766 5.137611 5.596745 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8.525577 3.431434 8.285109 5.440147 4.076108 5.787255 6.738267 4.126479 5.545577 7.822768 7.273762 4.719731 4.328044 7.452159 5.682896 3.815741 5.091884 4.337029 5.512083 0.000000 9.480868 5.789055 10.447151 4.861751 6.631985 2.560516 9.420858 4.677884 5.986103 4.848406 6.887273 4.506985 6.526277 3.965162 5.921976 2.718583 6.525920 2.166091 6.248063 3.436876 7.716574 1.094106 7.219354 3.934753 8.525645 2.183573 8.285222 3.431434 6.738229 5.787169 4.076093 5.440179 7.822719 7.273719 4.126508 5.545593 5.682823 7.452092 4.328042 4.719734 5.091909 3.815742 5.512222 4.337029 8.142894 0.000000 2.425552 5.424335 3.970694 7.165914 5.860634 7.203678 2.688511 5.938232 8.072162 8.388370 8.162024 8.912793 7.102058 8.001699 4.700486 5.948436 3.462485 5.396817 2.193722 4.168546 3.933785 6.393215 1.093169 4.159289 3.453454 6.397466 2.169260 5.383594 8.955392 7.188378 7.636883 9.288793 8.354010 9.124109 9.471904 9.719860 7.073899 7.611306 8.757124 7.525386 4.792583 5.440748 2.531685 3.558669 5.027601 7.355460 0.000000 5.424380 2.425553 7.165896 3.970695 7.203460 5.860634 5.938231 2.688512 8.388211 8.072084 8.912597 8.161996 8.001475 7.102055 5.948221 4.700484 5.396639 3.462484 4.168403 2.193721 6.393057 3.933784 4.159221 1.093169 6.397356 3.453454 5.383530 2.169260 9.288633 7.636691 7.188315 8.955334 9.471696 9.719671 8.354007 9.124081 7.525154 8.756879 7.611335 7.073889 5.440525 4.792582 3.558513 2.531684 7.355284 5.027601 3.571470 0.000000 3.973630 9.550410 2.427759 10.992905 4.993807 8.146692 2.691101 9.808433 7.161215 8.217006 7.022697 8.880996 6.451835 8.179237 4.714381 7.172957 3.459126 7.533126 3.928308 6.816461 2.189439 8.843105 3.451574 7.569131 1.093100 9.443532 2.170611 8.854886 7.682023 6.231329 7.950715 9.083560 6.619451 8.082270 9.809295 9.276626 7.083963 6.799098 8.954877 7.261454 5.641194 6.206870 5.024672 5.858186 2.553251 9.492402 4.334323 7.355775 0.000000 9.550505 3.973632 10.992954 2.427764 8.146600 4.993810 9.808505 2.691102 8.216926 7.161187 8.880902 7.022699 8.179123 6.451836 7.172887 4.714381 7.533100 3.459126 6.816485 3.928308 8.843076 2.189439 7.569191 3.451574 9.443536 1.093100 8.854930 2.170611 9.083493 7.950592 6.231286 7.682033 9.809197 9.276539 6.619474 8.082278 7.261326 8.954743 6.799105 7.083963 6.206801 5.641195 5.858221 5.024672 9.492345 2.553250 7.355875 4.334323 10.485593 0.000000 0.1284607 0.1254416 0.0714075 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 305 305 305 305 305 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 22578 NPrTT= 116094 LenC2= 18067 LenP2D= 54229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 5.88D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 302 302 302 302 303 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1292.68624463899 -1292.70414551042 -0.017900871425 -1287.57572382342 5.128421686994 -1292.87562473973 -5.299900916303 -1293.15811963153 -0.282494891799 -1292.87706859424 0.281051037288 -1293.26247129622 -0.385402701980 -1293.34344508656 -0.080973790344 -1293.34951293439 -0.006067847833 -1293.35205828305 -0.002545348659 -1293.35209860619 -0.000040323136 -1293.35230341364 -0.000204807448 -1293.35231099570 -0.000007582060 -1293.35229456280 0.000016432894 -1293.35231396877 -0.000019405966 -1293.35231548336 -0.000001514587 -1293.35231551091 -0.000000027549 -1293.35231551301 -0.000000002106 -1293.35231551313 -0.000000000120 -1293.35231551324 -0.000000000106 -1293.35231551320 0.000000000034 -1293.35231551 21 1.288727280216e+03 -7.973340259751e+03 2.912185416227e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 939524096 MDV= 939308571 LenX= 939308571 LenY= 939203154 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. -3.41160280e+00 -3.27712388e-04 -2.37822602e-03 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 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 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.085104548 0.037022629 0.026915643 0.085194952 -0.036713144 -0.027056082 -0.017302682 -0.060304116 -0.073274556 -0.017433317 0.060078107 0.073427799 -0.013124182 -0.000564911 0.003715964 -0.013117638 0.000540678 -0.003724498 -0.055220389 0.019322039 0.037910025 -0.055187282 -0.019390537 -0.037919611 -0.000701467 -0.001380387 -0.002803107 -0.000702563 0.001385048 0.002796798 -0.006423166 -0.009243119 -0.002964098 -0.006415643 0.009242293 0.002927848 -0.000346994 -0.008996242 0.007997263 -0.000380592 0.008967849 -0.007938238 0.014656014 -0.005034406 -0.008327018 0.014653502 0.005047292 0.008345789 -0.009511531 0.008743198 0.009329782 -0.009484095 -0.008741568 -0.009369210 0.000917060 0.003860545 0.003430565 0.000936097 -0.003842293 -0.003433132 -0.008461564 -0.007121101 -0.004178679 -0.008481315 0.007082316 0.004205489 0.016235867 0.002044515 0.000144054 0.016247715 -0.002002874 -0.000164320 0.000231406 -0.008758401 -0.011070934 0.000212922 0.008732943 0.011090551 -0.006543521 0.002979211 0.006232935 -0.006538538 -0.002984964 -0.006231845 -0.000782375 0.000937547 0.000691613 0.000475770 -0.001488020 0.000551694 0.000479449 0.001487576 -0.000545966 -0.000784425 -0.000937525 -0.000685654 0.002306274 0.000531041 0.002537910 -0.000039079 0.001633447 0.000872885 0.002319162 -0.000538327 -0.002551145 -0.000053311 -0.001644956 -0.000866878 0.002962653 0.001313741 -0.000869948 -0.000518407 0.003976604 -0.004897034 -0.000506191 -0.003950177 0.004903111 0.002971656 -0.001297603 0.000848197 -0.003754042 0.002848973 0.007275576 -0.003752409 -0.002846614 -0.007262453 -0.000547480 0.001512637 0.002130829 -0.000546036 -0.001517199 -0.002139812 -0.000214624 0.001622820 0.001665727 -0.000211297 -0.001618710 -0.001672307 -0.000865004 -0.001251197 -0.001320840 -0.000872190 0.001248809 0.001324686 0.001457825 0.001385730 0.000880935 0.001460476 -0.001379195 -0.000886305 0.085194952 0.018415788 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1293.38583224100 -1293.38598603997 -0.000153798973 -1293.38597292376 0.000013116211 -1293.38598526452 -0.000012340754 -1293.38636961658 -0.000384352068 -1293.38636435233 0.000005264259 -1293.38635477908 0.000009573243 -1293.38637518542 -0.000020406334 -1293.38637921021 -0.000004024791 -1293.38637922118 -0.000000010974 -1293.38637922236 -0.000000001178 -1293.38637922236 0.000000000003 -1293.38637922235 0.000000000005 -1293.38637922 13 1.287290691096e+03 -7.834013210781e+03 2.843638399960e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 939524096 MDV= 939308571 LenX= 939308571 LenY= 939203154 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. (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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1.17430 0.81427 0.72367 0.61827 0.92065 0.85356 0.88157 0.19883 0.04766 0.14397 1.17431 0.81421 0.72580 0.62918 0.86835 0.89524 0.88838 0.13196 0.12266 0.14052 1.17431 0.81421 0.72580 0.62918 0.86836 0.89524 0.88837 0.13199 0.12265 0.14051 1.17434 0.81420 0.73640 0.65217 0.83422 0.93431 0.86781 0.05405 0.23020 0.14171 1.17434 0.81420 0.73640 0.65217 0.83421 0.93430 0.86783 0.05404 0.23020 0.14172 1.17446 0.81401 0.77253 0.52735 0.88753 0.83467 0.85331 0.03595 0.22152 0.22058 1.17446 0.81401 0.77253 0.52735 0.88754 0.83466 0.85330 0.03592 0.22153 0.22060 1.17441 0.81389 0.76253 0.44099 0.91166 0.82557 0.85171 -0.15284 -0.01272 -0.06136 1.17441 0.81389 0.76253 0.44099 0.91167 0.82557 0.85170 -0.15286 -0.01271 -0.06136 1.17438 0.81398 0.75230 0.56911 0.90684 0.83686 0.86854 0.02305 0.19400 0.20404 1.17438 0.81398 0.75230 0.56911 0.90685 0.83686 0.86853 0.02304 0.19401 0.20404 1.17439 0.81398 0.75371 0.58167 0.95086 0.81834 0.83963 0.15521 0.16006 0.10935 1.17439 0.81398 0.75371 0.58167 0.95087 0.81833 0.83963 0.15520 0.16005 0.10937 1.17438 0.81402 0.75416 0.56816 0.95933 0.81706 0.83987 0.16922 0.16409 0.11724 1.17438 0.81402 0.75416 0.56816 0.95934 0.81705 0.83987 0.16921 0.16409 0.11725 1.17438 0.81402 0.75489 0.56812 0.89764 0.83606 0.88041 0.04751 0.19174 0.18927 1.17438 0.81402 0.75489 0.56812 0.89765 0.83606 0.88040 0.04750 0.19175 0.18928 1.17442 0.81399 0.77046 0.36110 0.83156 0.87921 0.85601 -0.10548 0.04020 -0.00087 1.17442 0.81399 0.77046 0.36110 0.83155 0.87920 0.85603 -0.10549 0.04021 -0.00088 0.51401 0.28768 0.51431 0.27454 0.51431 0.27453 0.51401 0.28768 0.51211 0.26476 0.51238 0.29524 0.51211 0.26476 0.51238 0.29524 0.51382 0.29658 0.51041 0.25744 0.51041 0.25744 0.51382 0.29658 0.51133 0.27577 0.51133 0.27577 0.51239 0.23639 0.51239 0.23639 0.50838 0.20288 0.50838 0.20288 0.50615 0.20292 0.50615 0.20292 0.50617 0.20498 0.50617 0.20498 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 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 C C C H H H H H H H H H H H H H H H H H H H H H H -0.206074 -0.206076 -0.205026 -0.205025 -0.039192 -0.039192 0.025914 0.025913 -0.376749 -0.376752 -0.390619 -0.390619 -0.439399 -0.439401 -0.341900 -0.341898 0.446157 0.446157 -0.343118 -0.343118 -0.357192 -0.357193 -0.377523 -0.377521 -0.354052 -0.354051 0.379411 0.379411 0.198311 0.211155 0.211156 0.198311 0.223137 0.192379 0.223136 0.192380 0.189595 0.232150 0.232149 0.189595 0.212901 0.212901 0.251218 0.251218 0.288738 0.288738 0.290931 0.290931 0.288849 0.288849 0.00000 -3.64932925e+00 -1.86918914e-04 3.23077854e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.2757 -0.0005 0.0008 9.2757 -185.7294 -185.0074 -177.6500 -0.0123 0.0005 -22.1118 -2.9338 -2.2118 5.1455 -0.0123 0.0005 -22.1118 -145.7157 -0.6386 -0.0810 -76.8143 -0.2226 -0.0224 -67.6206 -0.1963 -0.0863 -93.5719 -9434.6888 -7945.9249 -2866.1829 -0.3197 0.3748 -0.4148 -1723.8432 0.3955 -1736.6724 -3210.7396 -2266.3161 -2004.9831 -991.9628 -0.1289 -0.0750 0 -1293.3863792 7.961E-9 7.616E-6 -2.1811828,-1.6444062,3.825589,-0.0091275,0.0003382,-16.4395559 C01 [X(C20H22N4O4)] -3.6493292 -0.0001869 0.0003231 @ -0.000002457 0.000001472 -0.000000675 -0.000002991 -0.000003864 0.000001827 -0.000000542 0.000003010 0.000001173 -0.000001627 -0.000005237 0.000000009 -0.000003282 -0.000000693 0.000011861 -0.000002873 0.000000656 -0.000011529 -0.000013093 -0.000003888 0.000014404 -0.000011399 0.000010080 -0.000018351 0.000008119 0.000002503 0.000002515 0.000007962 -0.000002532 -0.000002542 0.000001941 0.000005676 -0.000006626 0.000002560 -0.000005290 0.000006396 0.000016211 0.000005278 0.000003329 0.000015387 -0.000005448 -0.000003314 -0.000001715 -0.000024605 0.000016347 -0.000002400 0.000023053 -0.000014967 0.000001188 0.000010144 -0.000015834 0.000001292 -0.000009417 0.000015213 0.000009051 0.000001380 -0.000003443 0.000009182 -0.000001152 0.000003305 -0.000000748 0.000001087 0.000006093 -0.000000746 -0.000000950 -0.000006277 -0.000017444 0.000003656 0.000009848 -0.000017355 -0.000003997 -0.000009468 -0.000006196 0.000005355 0.000008513 -0.000005971 -0.000005579 -0.000008140 0.000025227 -0.000010512 -0.000020216 0.000024849 0.000009077 0.000021384 -0.000006081 0.000001970 -0.000003484 -0.000006100 -0.000002234 0.000002733 -0.000006161 0.000002372 -0.000002900 -0.000006094 -0.000001982 0.000003550 -0.000001928 -0.000000610 0.000001871 -0.000002996 -0.000000152 0.000002918 -0.000002003 0.000000663 -0.000001799 -0.000002875 0.000000118 -0.000002894 -0.000001464 0.000003839 -0.000004329 -0.000001990 0.000001467 -0.000004948 -0.000001954 -0.000001366 0.000004571 -0.000001319 -0.000003827 0.000004309 -0.000002200 0.000004487 -0.000001370 -0.000001993 -0.000003989 0.000000968 0.000000379 -0.000000703 -0.000001288 0.000000364 0.000000677 0.000001250 0.000002020 -0.000001165 -0.000000430 0.000002046 0.000001149 0.000000387 0.000003314 -0.000001300 0.000000999 0.000003349 0.000001311 -0.000000978 0.000000772 -0.000002214 -0.000000007 0.000000783 0.000002224 0.000000036 360.23839999999973 AuxInfo=1/0/N:9,10,11,12,19,21,20,22,23,25,24,26,13,14,15,16,17,18,27,28,5,6,7,8,1,3,2,4/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26,27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,25.1,26.1,27.1,28.1/rA:50O1O1O1O1N2N2NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s3;s2s4;;s9;s9;s10;s5s11;s6s12;s5;s6;s15;s16;s17;s18;s17;s18;s19;s20;s21;s22;s7s23s25;s8s24s26;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000260237 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H22N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 360.23839999999973 0 1 AuxInfo=1/0/N:9,10,11,12,19,21,20,22,23,25,24,26,13,14,15,16,17,18,27,28,5,6,7,8,1,3,2,4/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26,27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,25.1,26.1,27.1,28.1/rA:50O1O1O1O1N2N2NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s3;s2s4;;s9;s9;s10;s5s11;s6s12;s5;s6;s15;s16;s17;s18;s17;s18;s19;s20;s21;s22;s7s23s25;s8s24s26;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32176.inp" -scrdir="/scratch/" chk=000260237-Freq.chk nprocshared=4 mem=7GB #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 000260237 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 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 12 12 12 1 1 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 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000191 0.000047 0.076529 0.024294 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.010577e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2409.6977634207 324 760 324 101 101 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.23839999999973 AuxInfo=1/0/N:9,10,11,12,19,21,20,22,23,25,24,26,13,14,15,16,17,18,27,28,5,6,7,8,1,3,2,4/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26,27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,25.1,26.1,27.1,28.1/rA:50O1O1O1O1N2N2NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s3;s2s4;;s9;s9;s10;s5s11;s6s12;s5;s6;s15;s16;s17;s18;s17;s18;s19;s20;s21;s22;s7s23s25;s8s24s26;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.216308 0.000000 2.281982 9.204308 0.000000 9.204344 2.281981 11.021173 0.000000 7.416484 9.019327 7.074498 9.450713 0.000000 9.019516 7.416487 9.450849 7.074504 5.324296 0.000000 1.291896 7.934951 1.291588 9.757159 6.559171 8.654740 0.000000 7.934982 1.291897 9.757148 1.291588 8.654564 6.559173 8.496881 0.000000 9.628140 10.190297 9.251402 10.127819 3.128289 3.983562 8.798909 9.516338 0.000000 10.190433 9.628079 10.127920 9.251365 3.983606 3.128281 9.516468 8.798849 1.548417 0.000000 9.721213 10.636956 9.245163 10.639258 2.482573 5.224494 8.829818 10.029334 1.546806 2.594053 0.000000 10.637124 9.721196 10.639381 9.245162 5.224532 2.482572 10.029494 8.829802 2.594054 1.546806 3.973561 0.000000 8.815632 9.611051 8.548282 9.709315 1.474868 5.304882 8.006659 9.079304 2.602780 3.234383 1.548422 4.700678 0.000000 9.611249 8.815631 9.709465 8.548285 5.304916 1.474866 9.079493 8.006658 3.234370 2.602786 4.700671 1.548424 5.199839 0.000000 6.476235 7.751026 6.481674 8.297036 1.304034 4.943767 5.772114 7.446568 3.851687 4.372541 3.553130 5.448389 2.404069 5.257217 0.000000 7.751210 6.476236 8.297160 6.481677 4.943714 1.304034 7.446735 5.772113 4.372453 3.851653 5.448304 3.553115 5.257133 2.404065 4.308906 0.000000 5.028836 7.393316 5.027548 8.334787 2.432162 5.573084 4.291443 7.320157 4.947610 5.573988 4.792738 6.441874 3.789282 5.943760 1.480767 4.659413 0.000000 7.393469 5.028838 8.334876 5.027552 5.572978 2.432163 7.320284 4.291443 5.573879 4.947562 6.441755 4.792722 5.943629 3.789279 4.659344 1.480766 4.858812 0.000000 4.180281 6.122993 4.802396 7.282076 3.703733 5.763235 3.777848 6.194787 6.015467 6.383369 5.999448 7.103492 4.909659 6.427492 2.508857 4.661366 1.421817 4.441533 0.000000 6.123125 4.180283 7.282133 4.802397 5.763066 3.703733 6.194880 3.777848 6.383228 6.015400 7.103329 5.999421 6.427310 4.909654 4.661218 2.508856 4.441450 1.421817 3.679539 0.000000 4.806010 8.518382 4.180016 9.616880 2.899578 6.444181 3.779972 8.542840 5.328416 6.262359 5.121808 7.088646 4.374438 6.561804 2.528213 5.561539 1.424031 5.955714 2.457172 5.486383 0.000000 8.518520 4.806011 9.616962 4.180019 6.444102 2.899580 8.542954 3.779971 6.262277 5.328386 7.088556 5.121805 6.561700 4.374438 5.561495 2.528213 5.955725 1.424031 5.486461 2.457171 7.165859 0.000000 2.773394 6.170300 3.650945 7.701615 4.888655 6.751987 2.493748 6.507291 7.182812 7.634248 7.215902 8.238335 6.199265 7.401940 3.806796 5.548060 2.459801 5.245376 1.407775 4.195479 2.841118 6.351139 0.000000 6.170383 2.773396 7.701633 3.650947 6.751798 4.888655 6.507333 2.493748 7.634103 7.182742 8.238161 7.215877 7.401739 6.199261 5.547882 3.806795 5.245249 2.459801 4.195405 1.407775 6.351025 2.841116 4.514775 0.000000 3.655729 8.565032 2.776720 9.949725 4.302348 7.339869 2.498164 8.783432 6.608135 7.526916 6.494203 8.219407 5.777108 7.513443 3.814845 6.322559 2.455823 6.580428 2.835725 5.850479 1.404041 7.852499 2.474421 6.575147 0.000000 8.565135 3.655731 9.949776 2.776724 7.339758 4.302350 8.783509 2.498164 7.526820 6.608096 8.219297 6.494198 7.513312 5.777108 6.322472 3.814845 6.580391 2.455823 5.850498 2.835724 7.852461 1.404041 6.575210 2.474420 8.413871 0.000000 2.380981 7.478582 2.380406 9.063291 5.101630 7.456903 1.483873 7.848632 7.413940 8.114489 7.402162 8.718999 6.537536 7.874918 4.288253 6.296337 2.807576 6.250908 2.422561 5.270427 2.425723 7.474206 1.411804 5.749938 1.415468 7.829041 0.000000 7.478656 2.380982 9.063311 2.380409 7.456743 5.101631 7.848672 1.483873 8.114364 7.413883 8.718849 7.402146 7.874742 6.537535 6.296191 4.288252 6.250812 2.807576 5.270379 2.422560 7.474118 2.425723 5.749947 1.411803 7.828996 1.415468 7.046704 0.000000 10.363035 11.145739 9.822571 11.065694 4.032900 4.550361 9.477584 10.459663 1.109078 2.170700 2.168570 2.748732 3.529912 3.487826 4.850581 5.070576 5.839214 6.387612 6.952440 7.229389 6.034201 7.085744 8.042370 8.531474 7.251641 8.403798 8.149363 9.029658 0.000000 8.640552 9.589796 8.252381 9.732717 2.777091 3.651702 7.808737 9.009117 1.108398 2.199784 2.176029 2.913955 2.811343 2.984264 3.310492 3.762672 4.169094 4.999757 5.218557 5.650691 4.474991 5.897160 6.290727 6.953475 5.678437 7.151100 6.461811 7.588933 1.773960 0.000000 9.589970 8.640496 9.732860 8.252335 3.651769 2.777098 9.009285 7.808675 2.199785 1.108399 2.913954 2.176031 2.984279 2.811368 3.762790 3.310482 4.999901 4.169057 5.650867 5.218506 5.897280 4.474958 6.953655 6.290668 7.151236 5.678391 7.589096 6.461754 3.097258 2.530937 0.000000 11.145872 10.363003 11.065785 9.822571 4.550411 4.032911 10.459785 9.477556 2.170701 1.109079 2.748734 2.168567 3.487855 3.529918 5.070671 4.850567 6.387720 5.839192 7.229532 6.952394 7.085819 6.034205 8.531618 8.042324 8.403884 7.251638 9.029776 8.149337 2.559295 3.097258 1.773961 0.000000 9.681556 11.320995 8.951144 11.487276 2.650336 6.005432 8.684963 10.799577 2.182781 3.532326 1.106678 4.754500 2.158294 5.357561 3.887441 6.131832 4.913363 7.177655 6.244990 7.712559 4.931397 7.955446 7.340157 8.880000 6.247631 9.087348 7.316886 9.485812 2.431865 2.543064 3.935408 3.727386 0.000000 10.760471 11.303614 10.315826 11.123352 3.417434 5.763627 9.887345 10.618971 2.183404 2.791208 1.108622 4.192424 2.168079 5.214409 4.454563 6.163937 5.780433 7.125261 6.940950 7.901727 6.169354 7.601700 8.204866 8.990106 7.553872 8.719591 8.446978 9.337802 2.549088 3.092666 3.212400 2.484456 1.783049 0.000000 11.321176 9.681565 11.487408 8.951166 6.005471 2.650346 10.799746 8.684973 3.532328 2.182780 4.754502 1.106678 5.357570 2.158296 6.131920 3.887443 7.177777 4.913367 7.712729 6.244986 7.955539 4.931414 8.880183 7.340157 9.087464 6.247648 9.485969 7.316895 3.727395 3.935403 2.543051 2.431873 5.635587 4.804062 0.000000 11.303777 10.760458 11.123469 10.315831 5.763665 3.417435 10.619124 9.887335 2.791223 2.183405 4.192432 1.108623 5.214423 2.168079 6.164020 4.454548 7.125374 5.780419 7.901883 6.940925 7.601785 6.169356 8.990273 8.204844 8.719696 7.553873 9.337945 8.446967 2.484471 3.212426 3.092670 2.549071 4.804067 4.325163 1.783051 0.000000 9.007903 8.947590 9.012583 8.852754 2.168276 4.798039 8.332146 8.321272 2.861010 2.917791 2.208561 4.380347 1.114675 4.923496 2.560293 4.818331 4.040836 5.351156 4.909019 5.954085 4.920374 5.774889 6.285182 6.841678 6.289654 6.678771 6.848322 7.146160 3.894622 3.141599 2.361098 3.114179 3.098551 2.556363 4.845942 5.072257 0.000000 9.271423 10.267050 8.928450 10.379220 2.084412 6.382019 8.436147 9.777731 3.529114 4.171887 2.163763 5.685390 1.108642 6.284027 3.042949 6.325006 4.330419 6.920824 5.455777 7.334874 4.810422 7.478174 6.705591 8.214640 6.184472 8.337503 6.990884 8.659209 4.321816 3.831664 3.951030 4.214782 2.481555 2.423040 6.289548 6.140076 1.794165 0.000000 10.267275 9.271447 10.379396 8.928467 6.382058 2.084412 9.777947 8.436169 4.171887 3.529116 5.685392 2.163761 6.284030 1.108642 6.325093 3.042963 6.920962 4.330436 7.335067 5.455803 7.478291 4.810431 8.214858 6.705617 8.337653 6.184484 8.659406 6.990904 4.214771 3.951035 3.831677 4.321813 6.289551 6.140069 2.481543 2.423043 6.013119 7.360459 0.000000 8.947795 9.007898 8.852914 9.012583 4.798091 2.168275 8.321473 8.332141 2.917785 2.861027 4.380350 2.208562 4.923514 1.114675 4.818434 2.560289 5.351306 4.040830 5.954282 4.909010 5.775012 4.920373 6.841891 6.285173 6.678919 6.289652 7.146351 6.848317 3.114134 2.361103 3.141653 3.894630 4.845940 5.072251 3.098552 2.556352 4.870586 6.013137 1.794166 0.000000 6.852717 7.025809 7.185197 7.372482 2.121911 4.527581 6.329323 6.613973 4.083672 4.198714 3.896447 5.249440 2.655087 5.097219 1.113645 3.927471 2.207496 4.043224 2.680316 4.162620 3.497011 4.740963 4.085870 4.930890 4.661971 5.425165 4.870996 5.489020 5.166628 3.684607 3.360420 4.843573 4.484770 4.640242 5.756584 6.108674 2.315109 3.317791 6.166566 4.886387 0.000000 7.026005 6.852719 7.372614 7.185201 4.527503 2.121911 6.614151 6.329323 4.198600 4.083622 5.249326 3.896419 5.097111 2.655081 3.927450 1.113646 4.043284 2.207496 4.162768 2.680315 4.740999 3.497012 4.931077 4.085870 5.425252 4.661972 5.489174 4.870996 4.843442 3.360277 3.684595 5.166588 5.756465 6.108564 4.484761 4.640211 4.886265 6.166461 3.317813 2.315099 3.828260 0.000000 4.841024 5.293537 5.775002 6.296271 4.014103 5.438558 4.661555 5.270106 6.128653 6.234803 6.150943 6.939575 4.974676 6.308961 2.714840 4.362565 2.182162 3.870224 1.096404 3.149063 3.449691 4.718335 2.170807 3.475069 3.932073 4.945960 3.419710 4.381786 7.138746 5.439042 5.365054 7.030010 6.573572 6.996585 7.407264 7.841670 4.727940 5.539419 7.217578 6.021406 2.414585 4.124124 0.000000 5.293682 4.841025 6.296331 5.775004 5.438369 4.014102 5.270208 4.661555 6.234648 6.128578 6.939395 6.150910 6.308764 4.974670 4.362395 2.714839 3.870117 2.182161 3.149049 1.096405 4.718234 3.449691 3.475146 2.170807 4.945927 3.932073 4.381833 3.419709 7.029846 5.364867 5.438994 7.138686 7.407073 7.841498 6.573563 6.996551 6.021200 7.217374 5.539449 4.727928 4.123962 2.414584 2.944754 0.000000 5.789053 9.480715 4.861748 10.447049 2.560512 6.632014 4.677884 9.420725 4.848411 5.986150 4.506974 6.887320 3.965159 6.526333 2.718581 5.921968 2.166091 6.525864 3.436875 6.247948 1.094105 7.716536 3.934753 7.219213 2.183573 8.525576 3.431434 8.285108 5.440147 4.076108 5.787255 6.738267 4.126479 5.545577 7.822768 7.273761 4.719730 4.328043 7.452160 5.682897 3.815740 5.091884 4.337029 5.512082 0.000000 9.480868 5.789054 10.447151 4.861751 6.631985 2.560516 9.420859 4.677883 5.986104 4.848406 6.887273 4.506985 6.526278 3.965163 5.921976 2.718583 6.525920 2.166092 6.248063 3.436875 7.716574 1.094105 7.219354 3.934752 8.525645 2.183572 8.285222 3.431434 6.738229 5.787170 4.076093 5.440179 7.822719 7.273719 4.126508 5.545593 5.682824 7.452092 4.328042 4.719734 5.091909 3.815743 5.512222 4.337029 8.142894 0.000000 2.425552 5.424335 3.970695 7.165914 5.860634 7.203678 2.688512 5.938232 8.072162 8.388370 8.162025 8.912792 7.102059 8.001699 4.700486 5.948435 3.462485 5.396816 2.193722 4.168546 3.933785 6.393215 1.093170 4.159289 3.453455 6.397466 2.169260 5.383593 8.955392 7.188379 7.636884 9.288794 8.354010 9.124109 9.471904 9.719859 7.073900 7.611306 8.757124 7.525387 4.792584 5.440748 2.531685 3.558669 5.027601 7.355460 0.000000 5.424380 2.425553 7.165897 3.970694 7.203459 5.860633 5.938231 2.688512 8.388210 8.072084 8.912597 8.161995 8.001475 7.102054 5.948220 4.700484 5.396639 3.462484 4.168403 2.193722 6.393058 3.933784 4.159221 1.093169 6.397357 3.453453 5.383531 2.169259 9.288632 7.636691 7.188315 8.955334 9.471696 9.719671 8.354007 9.124081 7.525154 8.756879 7.611335 7.073889 5.440525 4.792582 3.558512 2.531685 7.355283 5.027600 3.571470 0.000000 3.973630 9.550410 2.427758 10.992905 4.993807 8.146692 2.691101 9.808433 7.161215 8.217006 7.022698 8.880996 6.451835 8.179237 4.714381 7.172957 3.459126 7.533125 3.928309 6.816462 2.189440 8.843105 3.451575 7.569131 1.093100 9.443532 2.170611 8.854886 7.682023 6.231329 7.950715 9.083560 6.619452 8.082270 9.809295 9.276626 7.083963 6.799098 8.954877 7.261455 5.641194 6.206871 5.024672 5.858186 2.553251 9.492402 4.334323 7.355776 0.000000 9.550505 3.973632 10.992954 2.427763 8.146599 4.993810 9.808505 2.691101 8.216926 7.161186 8.880902 7.022699 8.179123 6.451836 7.172886 4.714381 7.533099 3.459126 6.816484 3.928308 8.843076 2.189439 7.569190 3.451574 9.443536 1.093100 8.854930 2.170611 9.083493 7.950593 6.231287 7.682034 9.809197 9.276539 6.619474 8.082278 7.261327 8.954743 6.799105 7.083963 6.206801 5.641195 5.858220 5.024672 9.492344 2.553250 7.355874 4.334322 10.485593 0.000000 C20H22N4O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.23839999999973 AuxInfo=1/0/N:9,10,11,12,19,21,20,22,23,25,24,26,13,14,15,16,17,18,27,28,5,6,7,8,1,3,2,4/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26,27,28)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,25.1,26.1,27.1,28.1/rA:50O1O1O1O1N2N2NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s3;s2s4;;s9;s9;s10;s5s11;s6s12;s5;s6;s15;s16;s17;s18;s17;s18;s19;s20;s21;s22;s7s23s25;s8s24s26;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1284607 0.1254416 0.0714075 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= 22578 NPrTT= 116094 LenC2= 18067 LenP2D= 54229. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 5.88D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 302 302 302 302 302 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1292.68758950064 -1292.69787708226 -0.010287581616 -1287.73182549225 4.966051590012 -1292.83396035883 -5.102134866586 -1293.08480131055 -0.250840951719 -1292.94730554382 0.137495766730 -1293.19504761703 -0.247742073209 -1293.35684452077 -0.161796903742 -1293.37818715487 -0.021342634102 -1293.38579594311 -0.007608788240 -1293.38600748674 -0.000211543627 -1293.38603124998 -0.000023763238 -1293.38627916642 -0.000247916442 -1293.38601075138 0.000268415037 -1293.38631369459 -0.000302943203 -1293.38631663195 -0.000002937365 -1293.38629998136 0.000016650587 -1293.38633090901 -0.000030927651 -1293.38633210434 -0.000001195324 -1293.38633211887 -0.000000014526 -1293.38633213427 -0.000000015402 -1293.38633213482 -0.000000000553 -1293.38633213483 -0.000000000011 -1293.38633213 23 1.287290901135e+03 -7.834013578649e+03 2.843638581958e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338002 IEndB= 338002 NGot= 939524096 MDV= 939308035 LenX= 939308035 LenY= 939202618 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523268 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= 670000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.25D-14 1.00D-09 XBig12= 1.36D+03 2.00D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.25D-14 1.00D-09 XBig12= 1.11D+03 7.76D+00. 150 vectors produced by pass 2 Test12= 2.25D-14 1.00D-09 XBig12= 2.31D+00 1.83D-01. 150 vectors produced by pass 3 Test12= 2.25D-14 1.00D-09 XBig12= 1.98D-03 3.51D-03. 97 vectors produced by pass 4 Test12= 2.25D-14 1.00D-09 XBig12= 2.51D-07 3.89D-05. 16 vectors produced by pass 5 Test12= 2.25D-14 1.00D-09 XBig12= 2.22D-11 3.95D-07. 3 vectors produced by pass 6 Test12= 2.25D-14 1.00D-09 XBig12= 8.52D-15 8.06D-09. InvSVY: IOpt=1 It= 1 EMax= 3.34D-14 Solved reduced A of dimension 716 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 290.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 416.856 0.113 278.371 -0.044 54.169 174.943 873.649 0.234 588.208 -0.134 164.689 318.220 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9007.100S 2018-02-20T01:13:09.000+01:00 -18.80675 -18.80675 -18.80657 -18.80657 -14.21738 -14.21738 -14.02309 -14.02309 -9.98734 -9.98733 -9.96752 -9.96752 -9.95624 -9.95624 -9.95048 -9.95048 -9.94811 -9.94811 -9.94759 -9.94758 -9.94094 -9.94093 -9.94091 -9.94091 -9.90943 -9.90942 -9.90393 -9.90385 -1.11569 -1.11569 -0.96045 -0.96045 -0.87045 -0.87017 -0.82758 -0.82729 -0.76078 -0.75880 -0.74033 -0.71868 -0.71805 -0.71200 -0.68202 -0.66588 -0.64528 -0.61197 -0.59281 -0.59197 -0.57665 -0.56459 -0.54772 -0.53673 -0.52912 -0.51274 -0.50241 -0.50154 -0.47512 -0.47510 -0.47165 -0.46892 -0.45897 -0.45823 -0.44801 -0.44446 -0.43720 -0.43084 -0.42985 -0.42437 -0.41933 -0.41843 -0.41367 -0.41186 -0.39680 -0.38942 -0.37754 -0.37464 -0.37233 -0.36300 -0.36116 -0.34005 -0.33947 -0.33804 -0.33323 -0.33167 -0.31416 -0.30854 -0.29502 -0.29146 -0.28762 -0.27695 -0.27619 -0.26809 -0.26454 -0.26309 -0.26305 -0.25030 -0.25029 -0.24463 -0.24463 -0.22624 -0.22593 -0.14960 -0.14881 -0.09757 -0.09359 -0.07887 -0.07204 -0.02302 -0.01791 0.04221 0.04900 0.05490 0.06478 0.07245 0.07437 0.07904 0.07970 0.08233 0.09133 0.09257 0.10303 0.10380 0.10521 0.11743 0.12172 0.12495 0.13086 0.13466 0.13663 0.13849 0.14060 0.14176 0.14964 0.15037 0.15243 0.16141 0.16435 0.16498 0.17371 0.17498 0.17820 0.18089 0.18566 0.18768 0.20019 0.20476 0.20788 0.21344 0.21588 0.22182 0.22809 0.23248 0.24611 0.25016 0.25047 0.25795 0.25878 0.26521 0.27320 0.27454 0.27609 0.28743 0.29219 0.29946 0.30258 0.30293 0.30467 0.30792 0.30962 0.31886 0.31947 0.32466 0.32851 0.33120 0.33503 0.33580 0.34470 0.34910 0.35163 0.35367 0.36228 0.36809 0.37000 0.37072 0.38000 0.38285 0.38665 0.39501 0.39670 0.39754 0.40606 0.41016 0.41677 0.42591 0.43160 0.43729 0.43878 0.44027 0.44742 0.45784 0.46551 0.47541 0.47617 0.48331 0.48625 0.50450 0.50723 0.51692 0.52526 0.53548 0.53706 0.53964 0.54448 0.54694 0.55819 0.56187 0.56853 0.58009 0.59339 0.59416 0.59894 0.61492 0.63406 0.63488 0.63879 0.64414 0.64971 0.66355 0.67098 0.67098 0.67454 0.67516 0.67907 0.69933 0.70916 0.72773 0.72833 0.75859 0.76276 0.77551 0.80973 0.81763 0.82449 0.84992 0.85958 0.87254 0.87427 0.87631 0.87896 0.89010 0.90021 0.90032 0.90821 0.93484 0.95483 0.95539 0.96628 0.97139 0.99088 1.00141 1.01528 1.02612 1.03143 1.05372 1.05833 1.06863 1.08412 1.08960 1.10062 1.12787 1.13093 1.13637 1.14652 1.15565 1.16476 1.20124 1.20694 1.23237 1.24634 1.29227 1.30305 1.30584 1.33500 1.35349 1.35969 1.36643 1.36849 1.40713 1.43958 1.46281 1.49475 1.52794 1.53884 1.54131 1.73723 1.73737 22.24585 22.26012 22.46632 22.48482 22.49150 22.52730 22.54273 22.55011 22.56280 22.56516 22.59143 22.61988 22.62732 22.64241 22.65316 22.66327 22.69348 22.69472 22.74314 22.74539 31.33519 31.33673 31.51311 31.51424 41.44191 41.44216 41.54741 41.54782 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 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 C C C H H H H H H H H H H H H H H H H H H H H H H -0.206090 -0.206091 -0.205037 -0.205036 -0.039171 -0.039171 0.025891 0.025890 -0.376705 -0.376709 -0.390537 -0.390537 -0.439397 -0.439396 -0.342048 -0.342047 0.446281 0.446280 -0.343032 -0.343032 -0.357425 -0.357422 -0.377632 -0.377631 -0.354099 -0.354095 0.379545 0.379541 0.198278 0.211145 0.211147 0.198277 0.223111 0.192348 0.223110 0.192348 0.189608 0.232142 0.232141 0.189607 0.212948 0.212947 0.251237 0.251236 0.288830 0.288830 0.290956 0.290957 0.288856 0.288855 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 O N N N N C C C C C C C C C C C C C C C C C C C C -0.206090 -0.206091 -0.205037 -0.205036 -0.039171 -0.039171 0.025891 0.025890 0.032717 0.032715 0.024921 0.024921 -0.017647 -0.017648 -0.129101 -0.129100 0.446281 0.446280 -0.091795 -0.091796 -0.068595 -0.068593 -0.086676 -0.086675 -0.065243 -0.065239 0.379545 0.379541 0.00000 -3.64914448e+00 -2.99152269e-03 3.17875224e-05 4.16856120e+02 1.12735850e-01 2.78370612e+02 -4.43665162e-02 5.41689300e+01 1.74943079e+02 -2.7435 -0.0004 0.0003 0.0006 1.7577 3.5361 6.9576 11.9413 18.5962 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.9035 11.5464 18.4671 20.0914 35.7750 48.6765 52.9247 64.6442 73.6838 75.2458 83.6491 97.2073 117.6522 153.4036 161.5789 181.4405 198.4991 212.2151 222.9676 249.4211 251.5696 274.9523 277.2437 318.0539 326.6199 329.0896 370.2206 391.0610 413.9240 415.7511 433.9183 440.7456 466.6262 490.1530 496.3785 506.9185 507.5315 537.8315 542.3837 624.7793 625.2085 656.4250 656.7088 668.9217 669.9626 724.1751 741.0052 741.1433 768.9925 774.3452 796.5236 812.5414 843.6281 846.5031 850.1655 860.0000 860.1896 872.6783 881.2980 882.8054 942.4232 942.8827 971.7625 982.4323 995.5561 996.9898 999.7756 1003.5158 1004.2787 1015.0972 1015.3162 1022.8847 1073.3401 1090.5368 1090.6217 1096.7247 1105.6952 1107.8905 1107.9361 1112.1342 1151.4239 1171.8498 1175.6399 1187.4921 1208.0164 1215.3429 1217.7818 1230.9092 1231.7647 1241.9785 1284.7202 1285.3385 1293.1661 1293.7596 1302.8355 1328.3579 1334.2775 1347.7456 1350.8467 1356.5198 1359.3457 1361.7362 1373.9420 1373.9615 1410.0610 1410.5404 1417.2573 1418.1220 1449.4476 1449.8451 1462.2029 1462.3699 1463.2695 1477.9069 1479.3248 1479.5497 1586.3509 1586.4134 1604.5490 1604.9366 1624.6707 1624.8467 2913.2233 2913.6993 2925.5004 2926.0416 2964.4423 2971.5058 2980.6032 2982.3296 3006.5117 3007.6827 3011.0201 3035.1980 3048.5855 3049.5313 3136.9643 3139.1678 3162.7872 3162.7966 3180.3122 3180.9704 3185.7928 3185.8444 9.0071 7.0081 5.1468 6.1691 7.4157 7.4114 5.9914 6.3796 5.5729 4.8824 4.5084 5.2269 2.9892 3.3299 3.8816 4.0875 3.5553 4.7578 4.6164 2.6590 4.0040 5.8539 5.5750 2.3453 3.5471 4.1003 3.3953 2.6886 2.9233 2.9596 3.5699 4.7807 2.9112 4.3022 3.6530 4.3896 4.4705 3.6174 3.2520 7.0798 7.0672 6.4374 6.0152 4.6666 4.7562 1.3796 4.1272 4.0470 5.0487 7.5657 2.0121 2.0042 4.0743 1.5796 3.7769 1.3314 1.6045 1.7810 1.5655 1.9313 2.7537 1.6494 1.5136 1.4651 1.4229 3.0901 1.4545 2.8521 2.7945 1.3535 1.3536 1.7675 2.3373 3.3233 3.2481 2.3658 2.2410 1.5973 1.3265 1.8750 1.2605 1.2779 1.2973 1.2165 1.2260 5.5083 4.9526 2.4091 2.3226 1.2810 1.2032 1.1870 1.2898 1.3217 1.2562 1.3193 1.3239 1.4030 1.5211 2.1255 3.1201 1.9030 2.3620 2.4138 6.1895 6.1314 3.1587 3.1748 1.0844 1.0904 1.1030 1.0837 1.0925 1.0976 2.5147 2.5228 8.1850 8.1936 6.1439 6.1165 7.1073 7.1383 1.0665 1.0675 1.0837 1.0844 1.0596 1.0594 1.0650 1.0639 1.0955 1.0925 1.0935 1.1008 1.1010 1.1023 1.0906 1.0903 1.0896 1.0896 1.0946 1.0946 1.0963 1.0963 0.0003 0.0006 0.0010 0.0015 0.0056 0.0103 0.0099 0.0157 0.0178 0.0163 0.0186 0.0291 0.0244 0.0462 0.0597 0.0793 0.0825 0.1262 0.1352 0.0975 0.1493 0.2607 0.2525 0.1398 0.2229 0.2616 0.2742 0.2423 0.2951 0.3014 0.3960 0.5472 0.3735 0.6090 0.5303 0.6646 0.6785 0.6165 0.5637 1.6283 1.6276 1.6343 1.5284 1.2303 1.2578 0.4263 1.3352 1.3097 1.7590 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