Gaussian 09 GINC-KIMIK2026 CBGUSER 000216802 EM64L-G09RevD.01 21-Nov-2017 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 348.22769999999974 0 1 AuxInfo=1/0/N:20,19,27,25,26,23,24,13,16,9,10,12,17,11,21,15,14,18,22,8,7,6,5,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,24.1/rA:47OOOO1NN2N2NCCC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;;;;s5s9;s9;s11;s11;s1s12;s3s14;s13s15;s5;s2s7s17;s1;s3;s8;s4s7s8;s21;s21;s23;s24;s25s26;s9;s9;s10;s10;s12;s13;s16;s17;s19;s19;s19;s20;s20;s20;s8;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17472.inp" -scrdir="/scratch/" chk=000216802.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 000216802 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 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 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 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 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 R49 1 1 2 2 3 3 4 5 5 5 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 13 13 14 15 16 17 17 19 19 19 20 20 20 21 21 23 23 24 24 25 25 26 26 27 14 19 6 18 15 20 22 6 10 17 18 22 21 22 42 10 11 28 29 30 31 12 13 14 32 16 33 15 16 34 18 35 36 37 38 39 40 41 23 24 25 43 26 44 27 45 27 46 47 1.3714 1.4508 1.3626 1.4801 1.3843 1.4485 1.2201 1.3142 1.4868 1.3773 1.281 1.421 1.4305 1.4112 1.0281 1.5354 1.5054 1.1123 1.1121 1.1169 1.1207 1.4036 1.3963 1.3992 1.0909 1.4024 1.0873 1.4264 1.3934 1.0872 1.4303 1.0722 1.0964 1.0955 1.0944 1.0977 1.0936 1.0938 1.4118 1.405 1.3946 1.087 1.396 1.0917 1.3989 1.0894 1.3983 1.0897 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 6 15 6 6 10 2 18 21 21 22 10 10 10 11 11 28 5 5 5 9 9 30 9 9 12 11 11 14 11 11 16 1 1 12 3 3 14 13 13 15 5 5 18 2 2 7 1 1 1 36 36 37 3 3 3 39 39 40 8 8 23 4 4 7 21 21 25 21 21 26 23 23 27 24 24 27 25 25 26 1 2 3 5 5 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 19 18 20 10 17 17 5 22 22 42 42 11 28 29 28 29 29 9 30 31 30 31 31 12 13 13 14 32 32 16 33 33 12 15 15 14 16 16 15 34 34 18 35 35 7 17 17 36 37 38 37 38 38 39 40 41 40 41 41 23 24 24 7 8 8 25 43 43 26 44 44 27 45 45 27 46 46 26 47 47 118.3211 108.6774 117.321 121.3966 113.111 125.4896 108.2422 129.0146 129.4276 116.3301 114.2419 111.8324 108.6391 110.6999 110.2234 110.4292 104.7694 111.3916 108.0504 109.1546 110.72 110.2145 107.1867 119.5106 120.3659 120.1225 120.0056 121.4421 118.5513 120.4033 120.5917 119.005 112.762 127.5847 119.6443 115.124 125.0963 119.7774 120.046 119.0919 120.8619 106.7392 126.847 126.4118 122.1223 103.2291 134.5616 101.6326 109.8905 110.214 111.8227 111.6919 111.199 101.5796 110.3236 110.5111 110.9419 110.9733 112.0477 116.9256 122.7603 120.2799 124.3244 118.2465 117.3012 119.414 120.6562 119.9275 119.302 120.6741 120.0229 120.5512 119.5564 119.8922 120.7707 119.3834 119.845 119.6762 120.1496 120.1742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 14 14 14 18 6 6 20 20 15 15 15 10 17 6 6 6 17 17 17 6 6 10 10 22 22 18 18 22 22 42 42 21 21 42 42 11 11 11 28 28 28 29 29 29 10 10 28 28 29 29 9 9 13 13 9 9 12 12 11 11 32 32 11 11 33 33 1 1 12 12 3 3 14 14 5 5 35 35 8 8 24 24 8 8 23 23 21 21 43 43 21 21 44 44 23 23 45 45 24 24 46 46 1 1 1 1 1 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 14 14 19 19 19 6 18 18 15 15 20 20 20 6 6 10 10 10 10 10 10 17 17 17 17 18 18 22 22 21 21 21 21 22 22 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 12 15 36 37 38 5 7 17 14 16 39 40 41 2 2 9 30 31 9 30 31 18 35 18 35 2 17 4 8 23 24 23 24 4 7 4 7 5 30 31 5 30 31 5 30 31 12 13 12 13 12 13 14 32 14 32 16 33 16 33 1 15 1 15 15 34 15 34 3 16 3 16 13 34 13 34 2 7 2 7 25 43 25 43 26 44 26 44 27 45 27 45 27 46 27 46 26 47 26 47 25 47 25 47 -173.5018 7.6024 176.9283 -64.5109 58.3777 0.2618 176.7209 -0.345 -174.4586 6.0905 177.6439 -64.6485 59.8202 179.3487 -0.0669 118.1022 -120.0741 -3.83 -62.558 59.2658 175.5098 -0.1614 179.3515 -179.5488 -0.0359 11.953 -172.0573 56.2527 -127.9406 151.8802 -30.244 -27.8682 150.0076 177.4175 1.3483 -2.8298 -178.899 -71.4383 168.2987 49.8781 166.6821 46.4192 -72.0014 52.159 -68.1039 173.4755 95.0264 -84.6098 -144.0089 36.3549 -28.7233 151.6404 -179.821 -0.1769 -0.1839 179.4602 179.5793 -0.4736 -0.0547 179.8924 -178.6579 0.3353 1.6878 -179.319 0.1375 179.9829 -179.8104 0.035 -0.9064 178.576 -179.7348 -0.2524 179.4435 -0.3992 0.0163 -179.8264 0.2964 -176.2154 -179.2193 4.269 178.5228 -2.0251 0.5914 -179.9565 -178.7477 0.8756 -0.9409 178.6824 0.0558 179.9069 -179.4004 0.4507 0.6525 -179.6886 -178.9733 0.6856 -0.3448 179.756 179.8046 -0.0947 -0.0134 179.8858 -179.6708 0.2284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 243 282 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= 20503 NPrTT= 105738 LenC2= 16659 LenP2D= 50251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.77D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00286 0.00371 0.00419 0.00599 0.00727 0.00925 0.01048 0.01106 0.01461 0.01526 0.01624 0.01690 0.01772 0.01875 0.01897 0.01933 0.01991 0.02000 0.02024 0.02060 0.02084 0.02096 0.02106 0.02112 0.02121 0.02127 0.02130 0.02135 0.02151 0.02184 0.02265 0.02399 0.02710 0.02775 0.03767 0.04540 0.05002 0.05472 0.06300 0.06429 0.09159 0.09333 0.09951 0.10208 0.10619 0.10938 0.12601 0.13066 0.14307 0.15424 0.15804 0.15972 0.15994 0.15999 0.16001 0.16004 0.16007 0.16024 0.16047 0.16068 0.16093 0.16106 0.16217 0.16317 0.16518 0.21752 0.22006 0.22021 0.22438 0.23248 0.23423 0.23725 0.23798 0.24278 0.24562 0.24665 0.24774 0.25130 0.25686 0.25974 0.26400 0.27879 0.28111 0.30102 0.31454 0.31584 0.31939 0.32175 0.32406 0.32425 0.33861 0.33938 0.34107 0.34302 0.34383 0.34388 0.34415 0.34543 0.34716 0.34859 0.34897 0.35130 0.35148 0.35178 0.35300 0.35955 0.36350 0.37031 0.38057 0.38691 0.39699 0.40959 0.41328 0.41616 0.41974 0.42719 0.43145 0.43518 0.44433 0.44645 0.45359 0.45725 0.45900 0.45982 0.46417 0.46956 0.47877 0.49284 0.53994 0.58575 0.60094 0.62280 0.66228 0.68781 0.91298 RFO step: Lambda=-3.63097788D-08. 1 2 0.00069297 0.00000022 0.00000016 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 2.64326 2.81470 2.71606 2.82187 2.64916 2.76859 2.41144 2.58242 2.79778 2.58210 2.45974 2.64527 2.68308 2.65029 1.93461 2.95019 2.87267 2.09108 2.08934 2.08575 2.08279 2.67839 2.67153 2.66253 2.07100 2.67019 2.07315 2.70598 2.67432 2.06772 2.69067 2.04726 2.07956 2.08399 2.08860 2.07815 2.09252 2.09256 2.69268 2.68561 2.66181 2.07510 2.66702 2.06225 2.67336 2.07090 2.67185 2.07191 2.06952 2.04332 1.91654 2.05187 2.03166 2.01323 2.22902 1.80352 2.19067 2.33318 2.01819 1.93176 1.96130 1.85310 1.90333 1.94337 1.92966 1.86921 1.94285 1.89256 1.84798 1.94206 1.92997 1.90553 2.09372 2.11982 2.06667 2.12835 2.11681 2.03795 2.10665 2.09649 2.08004 2.05110 2.15302 2.07695 2.02754 2.17158 2.08390 2.10360 2.08095 2.09863 1.88762 2.15388 2.24122 2.17134 1.80381 2.30690 1.82467 1.92955 1.92093 1.92560 1.91510 1.94443 1.83280 1.94083 1.94343 1.91460 1.91550 1.91511 2.03549 2.17082 2.07687 2.18631 2.07304 2.02203 2.10614 2.08751 2.08953 2.08879 2.07606 2.11832 2.10100 2.08403 2.09816 2.11810 2.07481 2.09028 2.07548 2.10259 2.10511 -2.12177 1.09040 -3.08101 -1.00886 1.14662 0.00686 -3.10603 -0.01027 3.11609 -0.00571 -3.13392 -1.06437 1.07730 -3.00769 -0.00060 1.77909 -2.36217 -0.31914 -1.20870 0.93323 2.97626 -0.00613 -3.11746 2.98304 -0.12829 -0.46607 2.73571 -0.42510 2.78224 -3.10090 0.04488 0.02869 -3.10871 -3.13313 -0.05278 0.02002 3.10038 -0.92700 -3.04021 1.12211 -3.05553 1.11444 -1.00642 1.21896 -0.89425 -3.01511 1.63758 -1.41993 -2.56923 0.65645 -0.49352 2.73216 -3.03610 0.09179 0.02395 -3.13135 3.04907 -0.08831 -0.00970 3.13611 -3.09548 -0.02128 0.05923 3.13343 -0.00668 3.13238 3.13074 -0.01339 -0.04856 3.07430 -3.11859 0.00427 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0.00005 -0.00001 0.00000 -0.00006 -0.00005 -0.00002 -0.00001 0.00004 0.00003 0.00003 0.00002 -0.00004 0.00008 0.00014 -0.00025 0.00004 -0.00002 0.00002 0.00006 0.00000 -0.00002 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00004 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00005 -0.00010 0.00002 -0.00001 -0.00001 -0.00010 0.00004 -0.00004 0.00006 0.00002 0.00002 -0.00006 0.00008 -0.00002 0.00004 -0.00005 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00005 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00005 -0.00002 0.00007 0.00019 0.00008 -0.00028 -0.00003 -0.00002 -0.00003 0.00009 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 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-0.00005 -0.00005 -0.00003 -0.00003 0.00004 0.00004 0.00004 0.00004 2.64323 2.81478 2.71619 2.82161 2.64920 2.76858 2.41145 2.58247 2.79778 2.58209 2.45978 2.64526 2.68307 2.65029 1.93462 2.95021 2.87265 2.09107 2.08935 2.08576 2.08279 2.67837 2.67153 2.66252 2.07100 2.67018 2.07315 2.70596 2.67432 2.06772 2.69071 2.04726 2.07953 2.08398 2.08858 2.07815 2.09252 2.09255 2.69267 2.68562 2.66180 2.07510 2.66700 2.06225 2.67335 2.07090 2.67185 2.07191 2.06952 2.04331 1.91655 2.05185 2.03167 2.01324 2.22903 1.80347 2.19058 2.33320 2.01818 1.93175 1.96120 1.85314 1.90329 1.94343 1.92967 1.86923 1.94279 1.89264 1.84796 1.94210 1.92992 1.90555 2.09372 2.11982 2.06668 2.12835 2.11682 2.03794 2.10664 2.09648 2.08006 2.05106 2.15307 2.07695 2.02751 2.17158 2.08392 2.10359 2.08096 2.09863 1.88757 2.15386 2.24130 2.17153 1.80389 2.30662 1.82464 1.92953 1.92090 1.92569 1.91509 1.94444 1.83278 1.94084 1.94343 1.91460 1.91550 1.91511 2.03548 2.17083 2.07687 2.18632 2.07301 2.02204 2.10614 2.08752 2.08952 2.08878 2.07606 2.11832 2.10099 2.08403 2.09817 2.11810 2.07482 2.09027 2.07548 2.10260 2.10511 -2.12175 1.09045 -3.08126 -1.00904 1.14641 0.00670 -3.10591 -0.01026 3.11624 -0.00552 -3.13406 -1.06451 1.07716 -3.00763 -0.00033 1.77926 -2.36194 -0.31886 -1.20877 0.93322 2.97630 -0.00641 -3.11774 2.98300 -0.12833 -0.46645 2.73546 -0.42459 2.78278 -3.10105 0.04460 0.02836 -3.10917 -3.13344 -0.05312 0.01988 3.10021 -0.92696 -3.04026 1.12205 -3.05554 1.11434 -1.00653 1.21893 -0.89437 -3.01524 1.63757 -1.41993 -2.56920 0.65648 -0.49342 2.73227 -3.03608 0.09179 0.02397 -3.13135 3.04901 -0.08834 -0.00975 3.13608 -3.09544 -0.02126 0.05929 3.13347 -0.00663 3.13240 3.13077 -0.01339 -0.04856 3.07425 -3.11856 0.00425 3.13057 -0.00844 0.00941 -3.12959 0.00973 3.10019 3.11908 -0.07365 -3.13966 0.00297 -0.00189 3.14073 3.13934 0.00487 0.00190 -3.13257 0.00013 -3.14082 3.14068 -0.00026 -0.00016 3.14154 3.13413 -0.00736 0.00162 -3.13974 -3.14063 0.00120 -0.00161 3.13974 3.13988 -0.00195 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000009 0.003332 0.000693 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.511458e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 5 5 5 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 13 13 14 15 16 17 17 19 19 19 20 20 20 21 21 23 23 24 24 25 25 26 26 27 14 19 6 18 15 20 22 6 10 17 18 22 21 22 42 10 11 28 29 30 31 12 13 14 32 16 33 15 16 34 18 35 36 37 38 39 40 41 23 24 25 43 26 44 27 45 27 46 47 1.3988 1.4895 1.4373 1.4933 1.4019 1.4651 1.2761 1.3666 1.4805 1.3664 1.3016 1.3998 1.4198 1.4025 1.0238 1.5612 1.5202 1.1065 1.1056 1.1037 1.1022 1.4173 1.4137 1.4089 1.0959 1.413 1.0971 1.4319 1.4152 1.0942 1.4238 1.0834 1.1005 1.1028 1.1052 1.0997 1.1073 1.1073 1.4249 1.4212 1.4086 1.0981 1.4113 1.0913 1.4147 1.0959 1.4139 1.0964 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 6 15 6 6 10 2 18 21 21 22 10 10 10 11 11 28 5 5 5 9 9 30 9 9 12 11 11 14 11 11 16 1 1 12 3 3 14 13 13 15 5 5 18 2 2 7 1 1 1 36 36 37 3 3 3 39 39 40 8 8 23 4 4 7 21 21 25 21 21 26 23 23 27 24 24 27 25 25 26 1 2 3 5 5 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 19 18 20 10 17 17 5 22 22 42 42 11 28 29 28 29 29 9 30 31 30 31 31 12 13 13 14 32 32 16 33 33 12 15 15 14 16 16 15 34 34 18 35 35 7 17 17 36 37 38 37 38 38 39 40 41 40 41 41 23 24 24 7 8 8 25 43 43 26 44 44 27 45 45 27 46 46 26 47 47 117.0738 109.8095 117.5633 116.4054 115.3495 127.7136 103.3343 125.5162 133.6814 115.6339 110.6819 112.3743 106.1749 109.0526 111.3467 110.5612 107.0977 111.317 108.4357 105.8815 111.2719 110.5793 109.1789 119.9614 121.4569 118.4115 121.9453 121.2842 116.7661 120.702 120.1201 119.1775 117.5196 123.3589 119.0007 116.1694 124.4223 119.3988 120.5274 119.2299 120.2425 108.1525 123.4083 128.4126 124.4086 103.3507 132.1755 104.5459 110.5552 110.0612 110.3287 109.7274 111.4074 105.0115 111.2016 111.3501 109.6982 109.7499 109.7276 116.6253 124.3787 118.9956 125.2661 118.7765 115.8536 120.6731 119.6057 119.7212 119.6787 118.9493 121.3707 120.3783 119.406 120.2158 121.3582 118.8778 119.764 118.916 120.4698 120.6142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 19 14 14 14 18 6 6 20 20 15 15 15 10 17 6 6 6 17 17 17 6 6 10 10 22 22 18 18 22 22 42 42 21 21 42 42 11 11 11 28 28 28 29 29 29 10 10 28 28 29 29 9 9 13 13 9 9 12 12 11 11 32 32 11 11 33 33 1 1 12 12 3 3 14 14 5 5 35 35 8 8 24 24 8 8 23 23 21 21 43 43 21 21 44 44 23 23 45 45 24 24 46 1 1 1 1 1 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 14 14 19 19 19 6 18 18 15 15 20 20 20 6 6 10 10 10 10 10 10 17 17 17 17 18 18 22 22 21 21 21 21 22 22 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 12 15 36 37 38 5 7 17 14 16 39 40 41 2 2 9 30 31 9 30 31 18 35 18 35 2 17 4 8 23 24 23 24 4 7 4 7 5 30 31 5 30 31 5 30 31 12 13 12 13 12 13 14 32 14 32 16 33 16 33 1 15 1 15 15 34 15 34 3 16 3 16 13 34 13 34 2 7 2 7 25 43 25 43 26 44 26 44 27 45 27 45 27 46 27 46 26 47 26 47 25 47 25 -121.5683 62.4752 -176.5287 -57.8033 65.6962 0.3928 -177.9622 -0.5883 178.539 -0.3271 -179.5603 -60.9837 61.7245 -172.3277 -0.0346 101.9344 -135.3421 -18.2852 -69.2533 53.4702 170.5271 -0.3513 -178.617 170.9155 -7.3503 -26.7039 156.7448 -24.3565 159.4105 -177.6685 2.5714 1.6441 -178.1161 -179.5153 -3.024 1.1472 177.6385 -53.1132 -174.1913 64.2923 -175.0692 63.8527 -57.6637 69.8415 -51.2366 -172.753 93.8263 -81.356 -147.2059 37.6118 -28.2765 156.5412 -173.9556 5.2591 1.3723 -179.4129 174.6987 -5.0596 -0.556 179.6857 -177.358 -1.2192 3.3936 179.5324 -0.3826 179.4723 179.378 -0.7672 -2.782 176.1444 -178.6818 0.2446 179.3721 -0.4813 0.5402 -179.3132 0.549 177.6252 178.7014 -4.2224 -179.889 0.1738 -0.1153 179.9475 179.8709 0.2756 0.1161 -179.4793 0.0088 -179.9529 179.946 -0.0158 -0.0118 179.9942 179.5735 -0.4205 0.0958 -179.891 -179.9428 0.0704 -0.0947 179.892 179.8992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 348.22769999999974 AuxInfo=1/0/N:20,19,27,25,26,23,24,13,16,9,10,12,17,11,21,15,14,18,22,8,7,6,5,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,24.1/rA:47OOOO1NN2N2NCCC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;;;;s5s9;s9;s11;s11;s1s12;s3s14;s13s15;s5;s2s7s17;s1;s3;s8;s4s7s8;s21;s21;s23;s24;s25s26;s9;s9;s10;s10;s12;s13;s16;s17;s19;s19;s19;s20;s20;s20;s8;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.357862 0.000000 2.855519 6.922338 0.000000 7.620308 3.248853 9.639787 0.000000 5.188261 2.169144 6.515354 5.070980 0.000000 5.194620 1.362634 6.339883 4.556272 1.314243 0.000000 5.987658 2.418279 8.255840 2.337342 3.522068 3.519573 0.000000 6.645973 4.036897 9.042995 2.260516 5.689043 5.346174 2.418710 0.000000 4.816737 4.505880 5.692357 7.413588 2.496635 3.503436 5.513531 7.605632 0.000000 5.564015 3.591239 6.423054 6.529363 1.486789 2.444112 4.941959 7.145850 1.535382 0.000000 3.616035 4.634739 4.187414 7.684883 3.097449 3.667162 5.864428 7.635940 1.505410 2.518497 0.000000 2.307219 4.377700 3.663479 7.180582 3.376807 3.771756 5.309318 6.770031 2.513553 3.389564 1.403587 0.000000 4.167752 5.547550 3.723775 8.725086 4.105730 4.437848 7.079841 8.772517 2.518181 3.301713 1.396326 2.426294 0.000000 1.371396 5.118625 2.372232 7.825124 4.528896 4.614442 6.147750 7.218377 3.801631 4.605829 2.427341 1.399184 2.804051 0.000000 2.510312 5.972152 1.384251 8.867740 5.281843 5.257538 7.337940 8.435128 4.312131 5.082719 2.806736 2.442681 2.421785 1.426414 0.000000 3.742013 6.153812 2.464847 9.269111 5.100096 5.176067 7.736686 9.131658 3.809526 4.544078 2.428704 2.810467 1.402428 2.439305 1.393355 0.000000 5.364888 2.281558 7.202718 4.425294 1.377275 2.246125 2.501588 4.830853 3.150494 2.546577 3.857606 3.795991 5.086016 4.997207 6.013877 6.042730 0.000000 5.478748 1.480130 7.480028 3.064505 2.253308 2.310697 1.280991 3.515906 4.391299 3.700386 4.785926 4.428276 5.952435 5.376135 6.455494 6.694730 1.430305 0.000000 1.450795 6.364674 2.547113 8.446487 6.455328 6.271560 7.061198 7.344218 6.156843 6.850635 4.843745 3.651774 5.110132 2.423496 2.937687 4.326620 6.689592 6.643120 0.000000 4.300787 7.924597 1.448491 10.741271 7.468228 7.219679 9.478012 10.296389 6.559265 7.216190 5.081727 4.859219 4.257845 3.698634 2.419677 2.856868 8.313132 8.626806 3.867556 0.000000 6.035350 4.701827 8.648695 3.625273 6.030729 5.869413 2.975783 1.430507 7.564230 7.392840 7.484983 6.446468 8.668003 6.803521 8.112973 8.946824 5.091423 4.002881 6.693973 9.987367 0.000000 6.684400 2.976418 8.911005 1.220126 4.641211 4.299068 1.420980 1.411191 6.782777 6.115761 6.992969 6.349895 8.121008 6.991456 8.141026 8.639569 3.820098 2.439652 7.554426 10.103176 2.569436 0.000000 6.187444 5.694393 8.737138 4.646974 7.113868 6.834735 4.296475 2.422544 8.522977 8.447769 8.235460 7.064304 9.326913 7.158714 8.417564 9.408752 6.300184 5.216265 6.553769 10.058450 1.411828 3.740412 0.000000 5.796653 4.902097 8.558902 4.321102 5.742661 5.890946 2.930713 2.489057 6.959273 6.974264 7.009679 5.995807 8.291436 6.515899 7.905964 8.686083 4.637707 3.872708 6.648814 9.955151 1.404967 3.144625 2.442852 0.000000 6.089662 6.662942 8.719510 5.950159 7.816683 7.674756 5.252121 3.705784 8.880766 9.035966 8.505794 7.233477 9.593984 7.216686 8.499636 9.592423 6.980803 6.091625 6.347519 10.080768 2.423256 4.949808 1.394610 2.805193 0.000000 5.687502 6.002654 8.534460 5.701414 6.601584 6.851525 4.217942 3.748379 7.403212 7.685600 7.330909 6.197594 8.594043 6.577868 7.990364 8.884290 5.538953 4.998013 6.436105 9.970661 2.417176 4.519795 2.800160 1.396046 2.418522 0.000000 5.839673 6.801432 8.616600 6.398492 7.593015 7.686214 5.226824 4.228150 8.366764 8.692983 8.083146 6.825904 9.246507 6.934485 8.290123 9.338996 6.655562 6.005121 6.284264 10.034929 2.799177 5.271429 2.425956 2.429340 1.398917 1.398327 0.000000 5.638910 5.525476 6.183512 8.419521 3.433277 4.443926 6.529800 8.679511 1.112319 2.164792 2.158981 3.362690 2.693243 4.532455 4.813123 4.063582 4.095804 5.408154 6.932077 6.896611 8.630438 7.824242 9.601315 7.962605 9.917042 8.351727 9.337355 0.000000 4.799243 4.607722 6.152157 7.199965 2.708594 3.875412 5.102181 7.199618 1.112135 2.191207 2.161452 2.650960 3.391855 4.028645 4.816013 4.557986 2.837896 4.137357 6.221374 7.171508 7.034731 6.454552 8.037766 6.266831 8.314057 6.630472 7.671752 1.762050 0.000000 6.594954 4.171642 7.499911 6.799572 2.118258 3.149281 5.265322 7.602211 2.195047 1.116877 3.479234 4.390932 4.207896 5.663784 6.144299 5.525344 2.845661 4.089291 7.917638 8.262127 7.919801 6.472815 9.076768 7.428152 9.698676 8.188410 9.299434 2.431064 2.600448 0.000000 5.806575 3.874132 6.194610 6.967535 2.135440 2.541020 5.640240 7.718430 2.191493 1.120745 2.706934 3.727069 3.022163 4.719607 4.907098 4.184387 3.433637 4.361366 6.958035 6.798112 8.050473 6.672492 9.027676 7.775658 9.664645 8.513693 9.431941 2.592659 3.118527 1.800895 0.000000 2.470450 4.017021 4.517906 6.512023 3.170801 3.690533 4.486815 5.948301 2.740562 3.508138 2.181162 1.090876 3.423426 2.146332 3.424480 3.901135 3.185828 3.753219 3.915313 5.808825 5.543620 5.583916 6.241834 4.978473 6.399175 5.180121 5.908423 3.702347 2.463491 4.397394 4.104865 0.000000 5.254561 6.072490 4.608967 9.288890 4.444765 4.835728 7.698379 9.537178 2.734888 3.347290 2.162694 3.415634 1.087300 3.891311 3.399339 2.151230 5.527277 6.504361 6.178373 4.900018 9.522142 8.771461 10.256171 9.126648 10.576693 9.489976 10.214266 2.525547 3.737535 4.056211 2.885390 4.330530 0.000000 4.658662 7.021490 2.754180 10.169934 5.983047 5.984867 8.735705 10.110040 4.669310 5.318687 3.405708 3.897519 2.152113 3.433306 2.162800 1.087230 7.014776 7.665066 5.020655 2.557324 9.963167 9.599950 10.385563 9.748148 10.573434 9.946791 10.360002 4.755032 5.497084 6.239280 4.796455 4.988264 2.458268 0.000000 5.742404 3.330666 7.697763 5.060886 2.194923 3.271614 2.966754 5.290706 3.189003 2.904899 4.125754 4.103586 5.429941 5.400481 6.470570 6.474052 1.072220 2.239659 7.135604 8.846765 5.384456 4.373962 6.640041 4.667755 7.187313 5.434456 6.667455 3.989249 2.556868 2.952304 3.957337 3.385642 5.826881 7.465460 0.000000 1.987068 6.586535 3.634208 8.282823 6.889625 6.705773 6.949118 6.926817 6.786621 7.449001 5.595041 4.285957 6.036681 3.254820 3.987074 5.363017 6.925280 6.729315 1.096429 4.916949 6.133850 7.332239 5.824540 6.124124 5.472792 5.779026 5.445131 7.623733 6.703431 8.481050 7.664390 4.288393 7.119269 6.100485 7.329806 0.000000 2.094386 7.283972 2.239862 9.488663 7.146399 7.060998 8.009178 8.387180 6.492693 7.352935 5.114922 4.056182 5.195121 2.751286 2.910364 4.262381 7.436852 7.536117 1.095520 3.434799 7.683913 8.580593 7.535485 7.537649 7.216688 7.210371 7.045383 7.132662 6.583681 8.408478 7.428130 4.458310 6.221775 4.821266 7.805236 1.815310 0.000000 2.097559 6.163630 2.364650 8.294239 6.446296 6.054998 7.149687 7.369481 6.382882 6.881087 5.028695 3.969429 5.138897 2.712967 2.923590 4.249389 6.829627 6.677425 1.094405 3.497552 6.896602 7.522513 6.734345 7.042396 6.705869 7.004046 6.840095 7.181683 6.598559 7.982533 6.837106 4.350421 6.164447 4.832908 7.417516 1.812984 1.806926 0.000000 4.659125 8.585460 1.985329 11.231720 8.319011 8.002169 10.050630 10.643481 7.525608 8.180716 6.028860 5.635663 5.305461 4.353093 3.259010 3.912101 9.092118 9.292042 3.885628 1.097749 10.272191 10.577591 10.193075 10.311385 10.138444 10.248136 10.163268 7.914323 8.070446 9.248102 7.792838 6.498511 5.987970 3.652929 9.640862 4.821971 3.355940 3.464933 0.000000 4.828925 8.537103 2.096329 11.460675 7.823211 7.726102 10.058627 11.036754 6.580724 7.379822 5.156708 5.117897 4.191611 4.090778 2.748434 2.840555 8.685385 9.155574 4.549802 1.093645 10.689621 10.793616 10.825774 10.538165 10.795458 10.501802 10.632179 6.749962 7.204969 8.364726 6.969750 6.115458 4.694661 2.321584 9.124593 5.600358 3.954307 4.376877 1.805357 0.000000 4.745735 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AuxInfo=1/0/N:20,19,27,25,26,23,24,13,16,9,10,12,17,11,21,15,14,18,22,8,7,6,5,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,24.1/rA:47OOOO1NN2N2NCCC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;;;;s5s9;s9;s11;s11;s1s12;s3s14;s13s15;s5;s2s7s17;s1;s3;s8;s4s7s8;s21;s21;s23;s24;s25s26;s9;s9;s10;s10;s12;s13;s16;s17;s19;s19;s19;s20;s20;s20;s8;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.727309 0.000000 2.821400 5.778876 0.000000 4.316924 3.035847 5.997667 0.000000 5.090819 2.199821 6.175600 4.852343 0.000000 4.966409 1.437275 5.619331 4.374419 1.366556 0.000000 5.133132 2.474033 7.114447 2.377088 3.540671 3.641466 0.000000 6.263268 4.279658 8.247864 2.306159 5.843908 5.669156 2.374576 0.000000 4.940870 4.397690 5.769306 6.564962 2.511906 3.376790 5.516785 7.812439 0.000000 5.675415 3.597644 6.454634 6.243051 1.480521 2.420526 4.952708 7.289714 1.561171 0.000000 3.719537 4.169484 4.253377 5.983002 2.953421 3.294141 5.502151 7.600264 1.520153 2.560249 0.000000 2.400593 3.894647 3.697628 5.001827 3.255435 3.510697 4.798449 6.690069 2.543969 3.434192 1.417342 0.000000 4.231858 4.805227 3.767149 6.695381 3.850497 3.792377 6.530189 8.520239 2.559775 3.339162 1.413711 2.431907 0.000000 1.398754 4.296582 2.405482 4.805668 4.285978 4.145411 5.271365 6.794021 3.851454 4.633540 2.471278 1.408948 2.836030 0.000000 2.491930 4.925133 1.401875 5.687481 4.952168 4.555031 6.352750 7.827584 4.370372 5.105743 2.853664 2.447829 2.455769 1.431941 0.000000 3.760989 5.151084 2.492186 6.570365 4.762092 4.394825 6.905375 8.625214 3.856286 4.563876 2.456617 2.809727 1.413002 2.458199 1.415191 0.000000 5.010902 2.288904 6.662750 4.249693 1.366390 2.309411 2.492037 4.866250 3.238306 2.556154 3.682741 3.526576 4.820629 4.549067 5.521121 5.625687 0.000000 4.767766 1.493267 6.464649 2.926573 2.259777 2.397978 1.301639 3.588630 4.366488 3.702224 4.404954 3.930170 5.393583 4.569894 5.542032 5.893370 1.423841 0.000000 1.489474 4.593856 3.015105 3.492382 5.576631 5.153419 4.963020 5.610008 5.983868 6.424121 4.770760 3.534918 5.139835 2.464045 3.150588 4.481683 5.443855 4.810156 0.000000 4.285568 6.769518 1.465077 7.193311 7.139151 6.462325 8.361488 9.480317 6.638293 7.274471 5.147066 4.898977 4.295500 3.745268 2.452032 2.882804 7.804036 7.636804 4.369817 0.000000 7.441204 5.159700 9.546239 3.685973 6.449038 6.463383 3.003139 1.419823 8.468668 7.849243 8.477128 7.648494 9.496286 7.929534 9.027857 9.747965 5.341920 4.255196 6.922839 10.800057 0.000000 5.070272 3.010271 6.980865 1.276077 4.614175 4.387239 1.399814 1.402474 6.527325 6.056842 6.235003 5.348897 7.122570 5.467179 6.479030 7.233287 3.748424 2.402233 4.514278 8.214338 2.594871 0.000000 8.553794 6.469440 10.639966 4.689283 7.859421 7.811031 4.404554 2.420659 9.885485 9.268207 9.852453 8.971229 10.846133 9.154750 10.234008 11.023322 6.766543 5.657027 7.904119 11.877063 1.424907 3.794195 0.000000 7.786830 5.158572 9.963948 4.450814 6.013746 6.275275 2.938362 2.512836 8.005918 7.308340 8.265092 7.587127 9.379725 8.113249 9.261600 9.833316 4.824150 4.037335 7.515907 11.234917 1.421162 3.195230 2.452202 0.000000 9.785257 7.534979 11.948927 6.027824 8.731988 8.804359 5.406892 3.725761 10.758503 10.083741 10.876062 10.055173 11.931629 10.353331 11.473976 12.209335 7.587187 6.623942 9.225240 13.202782 2.462156 5.034010 1.408569 2.832548 0.000000 9.125860 6.449741 11.354865 5.842473 7.125689 7.482943 4.300671 3.779757 9.072472 8.329149 9.470803 8.849587 10.624650 9.450223 10.621073 11.153502 5.929564 5.313966 8.895993 12.632087 2.449029 4.597953 2.810745 1.411324 2.436121 0.000000 10.053477 7.538160 12.287004 6.526276 8.420916 8.671361 5.377062 4.268224 10.403462 9.674087 10.715986 10.012731 11.842749 10.497878 11.661367 12.280466 7.238158 6.491567 9.680213 13.562189 2.850888 5.372349 2.449655 2.463272 1.414681 1.413883 0.000000 5.789039 5.384763 6.309757 7.653053 3.427695 4.231901 6.593315 8.905565 1.106549 2.150389 2.181728 3.408634 2.761650 4.619658 4.918653 4.152954 4.245210 5.425183 6.899871 7.012092 9.532085 7.624414 10.952740 9.013038 11.792159 10.027722 11.382020 0.000000 4.935239 4.699406 6.243321 6.542266 2.837965 3.935085 5.302449 7.583853 1.105631 2.187827 2.171141 2.680587 3.437848 4.082282 4.882469 4.614480 3.090046 4.307793 6.062950 7.259290 8.138449 6.380433 9.544016 7.598539 10.350932 8.601070 9.937904 1.779397 0.000000 6.592503 4.267405 7.533450 6.898594 2.108008 3.218418 5.290743 7.649210 2.214892 1.103730 3.516188 4.347354 4.339924 5.625743 6.174139 5.621926 2.832272 4.130655 7.365062 8.366065 8.022237 6.528754 9.433704 7.298340 10.114304 8.171139 9.556436 2.525102 2.489606 0.000000 6.099920 3.815568 6.407231 6.657371 2.073590 2.422671 5.594355 7.848466 2.204918 1.102164 2.858196 3.923732 3.156394 4.930275 5.104709 4.340174 3.377344 4.298779 6.749807 7.031368 8.476972 6.587785 9.875254 8.009869 10.729518 9.052605 10.369263 2.472718 3.103236 1.797851 0.000000 2.563054 3.883015 4.543850 4.695389 3.218959 3.744863 4.206110 6.110611 2.773729 3.581198 2.196160 1.095926 3.438468 2.139383 3.423423 3.905050 3.062354 3.502966 3.679723 5.846151 6.960515 4.851808 8.283169 6.826926 9.304645 8.042930 9.209900 3.739541 2.483567 4.310005 4.316535 0.000000 5.328842 5.404067 4.657178 7.585993 4.221599 4.198069 7.263728 9.336681 2.781110 3.396512 2.181443 3.432594 1.097066 3.933019 3.442372 2.170618 5.349065 6.052221 6.210917 4.936957 10.253079 7.945844 11.623585 10.048256 12.664236 11.245074 12.502782 2.590977 3.789151 4.275978 2.960860 4.359000 0.000000 4.664122 5.943599 2.766836 7.395538 5.626473 5.133643 7.853184 9.508507 4.726075 5.344723 3.440177 3.903778 2.168824 3.454411 2.181708 1.094192 6.589482 6.825872 5.238977 2.559584 10.663839 8.123592 11.916883 10.786779 13.124972 12.114872 13.227553 4.857169 5.565361 6.383325 4.939570 4.999156 2.482186 0.000000 5.446303 3.355565 7.326202 4.949383 2.161203 3.326892 2.973883 5.273454 3.337943 2.883952 4.052691 3.898423 5.329994 5.060518 6.142242 6.243861 1.083362 2.262259 6.043835 8.518015 5.548032 4.310128 6.955118 4.832044 7.640534 5.785670 7.144751 4.260429 2.855662 2.845626 3.882740 3.222486 5.823589 7.246502 0.000000 2.062250 5.403737 3.817728 3.748945 6.418485 6.091976 5.333264 5.633032 6.807903 7.304418 5.657272 4.330471 6.117667 3.332601 4.095849 5.468874 6.104902 5.413544 1.100456 5.133773 6.914930 4.736072 7.768329 7.607203 9.080966 8.943295 9.620359 7.735938 6.750708 8.188702 7.717634 4.281638 7.204215 6.219112 6.595413 0.000000 2.141998 5.047802 2.339245 4.159464 6.094074 5.486637 5.791000 6.387427 6.428687 6.858374 5.082819 4.027229 5.149415 2.750208 2.900489 4.232076 6.165179 5.534205 1.102798 3.519569 7.750522 5.290332 8.693808 8.397134 10.048839 9.794268 10.556979 7.262063 6.665315 7.870074 7.022366 4.419920 6.172813 4.794622 6.855616 1.808418 0.000000 2.137633 3.661920 3.683511 2.441588 4.929469 4.426548 3.998676 4.639624 5.780133 5.964824 4.726753 3.560293 5.205556 2.800146 3.575896 4.732528 4.722133 3.900203 1.105239 4.978275 5.973006 3.491321 6.991439 6.575060 8.319289 7.973401 8.763730 6.775082 5.872276 6.864237 6.296642 3.596910 6.232078 5.531667 5.412202 1.803787 1.824137 0.000000 4.697255 7.451798 2.047056 7.491315 8.024973 7.301593 8.905484 9.789122 7.637145 8.265476 6.129158 5.725524 5.362889 4.452161 3.326559 3.954689 8.597122 8.301714 4.547028 1.099711 11.152586 8.601403 12.140761 11.704937 13.499745 13.111896 13.960416 8.056582 8.199129 9.360821 8.053754 6.590465 6.033887 3.653522 9.319785 5.141678 3.569116 5.247609 0.000000 4.773106 7.428676 2.132137 8.054694 7.500743 6.958241 9.034239 10.309530 6.632011 7.426012 5.181881 5.108334 4.208620 4.101617 2.772530 2.865909 8.228499 8.234637 5.138090 1.107314 11.591273 9.008820 12.716817 11.937811 14.015724 13.317778 14.305317 6.846934 7.262887 8.485720 7.168525 6.095804 4.719664 2.358103 8.861642 5.870219 4.402006 5.801688 1.804555 0.000000 4.820934 6.454460 2.133988 7.155483 6.904881 6.077470 8.288716 9.435558 6.624247 7.050490 5.204980 5.138564 4.223815 4.121949 2.780039 2.873658 7.693056 7.495281 4.771479 1.107333 10.746886 8.158786 11.832411 11.167612 13.152237 12.561477 13.499452 6.983390 7.366469 8.146161 6.663320 6.131119 4.729283 2.356076 8.496634 5.649677 3.907024 5.164956 1.805143 1.811107 0.000000 6.422478 4.865879 8.293372 2.383851 6.604505 6.290244 3.248581 1.023754 8.519102 8.057291 8.157391 7.168484 8.989640 7.079904 8.043579 8.942432 5.712602 4.379593 5.565750 9.488245 2.078854 2.007283 2.525968 3.390416 3.932328 4.527643 4.760373 9.619906 8.332457 8.498253 8.560229 6.655956 9.849695 9.778056 6.178580 5.474116 6.263332 4.643741 9.685339 10.378297 9.460022 0.000000 8.577395 6.803827 10.556453 4.644598 8.391193 8.204887 4.906851 2.622627 10.397369 9.834132 10.213553 9.256821 11.129689 9.274878 10.293288 11.169700 7.367162 6.148554 7.766306 11.756584 2.186819 4.010235 1.098098 3.447620 2.173380 3.908838 3.441952 11.485292 10.105885 10.100976 10.390536 8.631062 11.952726 12.022338 7.650492 7.551321 8.484692 6.890859 11.924750 12.648875 11.723459 2.274689 0.000000 7.155711 4.383554 9.305349 4.197223 4.997132 5.377774 2.220382 2.759647 6.958099 6.250598 7.296278 6.704118 8.437385 7.348946 8.497480 8.980095 3.782962 3.148299 7.039526 10.570989 2.170719 2.930206 3.437369 1.091296 3.923769 2.187764 3.456595 7.948853 6.551760 6.217656 6.984223 5.947658 9.069509 9.946282 3.756769 7.243417 7.927632 6.110840 11.117483 11.215074 10.497174 3.763139 4.344034 0.000000 10.653824 8.525139 12.795455 6.850659 9.798721 9.823808 6.439146 4.588362 11.831352 11.163503 11.909703 11.052562 12.945950 11.285827 12.391573 13.171596 8.666321 7.668158 10.016329 14.036114 3.449816 5.952253 2.168137 3.928374 1.095874 3.434255 2.182355 12.871747 11.424611 11.205480 11.793893 10.308454 13.695625 14.072611 8.730481 9.804322 10.811777 9.133931 14.276406 14.879454 13.991136 4.606892 2.491053 5.019553 0.000000 9.559459 6.759775 11.797940 6.564033 7.118042 7.629894 4.729197 4.671323 8.969195 8.190977 9.537335 9.034445 10.730947 9.777387 10.958362 11.386217 5.933833 5.565632 9.476621 13.072707 3.436642 5.291454 3.907135 2.165307 3.431867 1.096409 2.177223 9.855014 8.453473 7.890953 8.946006 8.205061 11.277940 12.358499 5.644535 9.582052 10.393317 8.572470 13.623311 13.695249 12.993781 5.500610 5.005232 2.509098 4.344777 0.000000 11.087811 8.527515 13.351478 7.619241 9.298124 9.607910 6.392183 5.363182 11.248614 10.494828 11.645603 10.981222 12.796966 11.518957 12.697005 13.286263 8.114283 7.461164 10.752293 14.631587 3.946027 6.455831 3.443334 3.454716 2.184467 2.185285 1.095145 12.193348 10.748655 10.293198 11.202059 10.153357 13.425853 14.240042 7.944727 10.680038 11.640676 9.844689 15.042895 15.360242 14.566012 5.833992 4.347244 4.362697 2.521520 2.515897 0.000000 0.3634924 0.0867774 0.0746369 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 297 297 297 297 297 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 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= 20503 NPrTT= 105738 LenC2= 16217 LenP2D= 49255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 5.05D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 290 290 290 290 290 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1253.69517147663 -1253.05448991504 0.640681561588 -1253.77744971694 -0.722959801892 -1254.15148164335 -0.374031926412 -1254.16001004101 -0.008528397664 -1254.18373467589 -0.023724634881 -1254.18814213426 -0.004407458367 -1254.19045414400 -0.002312009737 -1254.19053920588 -0.000085061884 -1254.19055906117 -0.000019855288 -1254.19057012778 -0.000011066607 -1254.19057612806 -0.000006000283 -1254.19057345526 0.000002672803 -1254.19057931630 -0.000005861045 -1254.19057976364 -0.000000447344 -1254.19057981797 -0.000000054322 -1254.19057981863 -0.000000000668 -1254.19057981871 -0.000000000078 -1254.19057981874 -0.000000000026 -1254.19057982 19 1.249523242812e+03 -7.646681122280e+03 2.783345626896e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 939524096 MDV= 939326483 LenX= 939326483 LenY= 939229942 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. 3.23103762e+00 1.14202559e-01 -1.68035260e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003849471 -0.000793283 -0.002267335 -0.020536409 -0.007402955 0.001833979 0.007543463 -0.005488278 -0.000798977 -0.006240185 0.008673083 0.067802092 -0.015040713 0.028162514 -0.024171230 0.061473362 -0.022943266 0.035686645 -0.020480954 -0.008457118 -0.009136568 0.002614544 0.004284908 -0.014413437 0.000548841 0.008690752 -0.009945625 0.007286104 0.007969297 0.013146647 -0.007495888 0.008584030 -0.004116345 0.005662412 0.004469168 0.003170810 0.007347118 -0.000089492 0.002409115 -0.001766559 0.012346579 0.002525134 -0.014620494 0.000108822 -0.003754390 0.006950480 0.003449822 0.004063696 -0.006823627 -0.004565566 0.003756078 -0.005189592 0.003884665 -0.005228340 -0.015348275 -0.007690226 -0.008019796 -0.007231094 -0.009419309 -0.006001156 -0.000659432 -0.001067060 0.019988692 0.006804212 -0.003083817 -0.052191501 -0.000323273 0.001504494 0.001493565 0.002152905 0.011314951 0.001053870 -0.003657565 -0.010090630 -0.003450302 0.002105141 0.005171534 -0.006453918 -0.000065393 -0.002986104 -0.010716784 -0.001696579 -0.001714531 0.004812447 0.001334820 -0.000889378 0.004268540 -0.002394592 -0.007342022 -0.000756264 -0.012031942 -0.000026028 -0.004830149 -0.002187359 -0.000561667 -0.001480178 0.003637807 0.004867083 0.001643438 0.004238263 -0.002072618 0.000400817 0.002674237 0.006182470 -0.004465062 -0.001153455 -0.007549205 -0.001322990 -0.000220722 -0.005795774 -0.001694132 0.000244559 -0.005923197 0.001292709 0.007855051 -0.002908490 0.001760549 0.008729845 0.002255388 -0.002081461 0.004857227 0.000300371 0.007450051 0.005823493 0.004082618 0.000512277 -0.000406647 -0.003424902 0.005633909 0.000418649 -0.001082994 0.002633153 -0.001068594 -0.004364065 -0.001192010 0.000434498 0.003163062 -0.002997210 -0.000248220 -0.001733640 -0.005853052 0.067802092 0.011845255 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1254.22088908664 -1254.22090051789 -0.000011431249 -1254.22090029908 0.000000218809 -1254.22090055644 -0.000000257366 -1254.22090058027 -0.000000023824 -1254.22090061099 -0.000000030723 -1254.22090061209 -0.000000001096 -1254.22090061212 -0.000000000036 -1254.22090061210 0.000000000025 -1254.22090061 9 1.248376741126e+03 -7.636504659935e+03 2.779212035044e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 939524096 MDV= 939326483 LenX= 939326483 LenY= 939229942 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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0.81404 0.75015 0.38400 0.87345 0.88076 0.84431 -0.10116 -0.18146 0.01314 1.17436 0.81396 0.74947 0.56724 0.87667 0.90555 0.84442 0.23428 0.10043 0.24448 1.17436 0.81404 0.74607 0.57408 0.87169 0.91695 0.83103 0.13001 0.18069 0.19535 1.17441 0.81394 0.76741 0.33289 0.85870 0.86759 0.81570 0.07202 -0.03768 0.10230 1.17443 0.81393 0.77163 0.33665 0.87866 0.78068 0.87933 0.03683 0.00139 0.11770 1.17431 0.81410 0.74640 0.52855 0.88880 0.90424 0.84476 0.19249 0.01236 0.22434 1.17419 0.81434 0.75241 0.47951 0.82910 0.92092 0.89828 0.10697 0.16280 0.17655 1.17457 0.81403 0.79432 0.31643 0.83232 0.89513 0.77387 0.04491 0.00217 0.09619 1.17437 0.81426 0.74598 0.71857 0.92904 0.78676 0.91014 0.16514 0.12415 0.18131 1.17435 0.81430 0.74840 0.68789 0.78339 0.96459 0.88648 0.10076 0.22804 0.14912 1.17441 0.81412 0.76765 0.31275 0.83613 0.92886 0.79904 -0.06677 -0.17878 0.18748 1.17448 0.81430 0.78996 0.20747 0.85332 0.85915 0.78280 0.09954 0.18283 0.16606 1.17435 0.81414 0.74787 0.54401 0.90717 0.91864 0.79990 0.08378 0.17189 0.26693 1.17434 0.81409 0.75224 0.53444 0.95123 0.89939 0.77698 0.07613 0.09246 0.23857 1.17442 0.81417 0.75678 0.51256 0.92457 0.91975 0.75803 0.08099 0.02220 0.23767 1.17442 0.81412 0.75532 0.52994 0.91234 0.93387 0.75496 -0.04402 0.13943 0.24897 1.17440 0.81421 0.75273 0.52452 0.92802 0.90589 0.77648 0.12412 0.00803 0.25206 0.51013 0.25292 0.51308 0.25407 0.51104 0.24413 0.50899 0.23192 0.51191 0.22808 0.51654 0.25901 0.51556 0.24671 0.50528 0.18915 0.51447 0.26415 0.51095 0.24884 0.50638 0.20756 0.51287 0.23994 0.51153 0.26578 0.51144 0.26543 0.49293 0.18329 0.51552 0.26623 0.50802 0.20226 0.51636 0.26028 0.51662 0.26534 0.51607 0.25868 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 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 H H H H H H H H H H H H H H H H H H H H -0.295708 -0.190335 -0.266582 -0.291246 -0.015618 0.037033 -0.176913 -0.430302 -0.584530 -0.370429 0.548415 -0.510867 -0.434267 0.232716 0.208767 -0.330346 -0.315077 0.256053 -0.549720 -0.537331 0.425105 0.070111 -0.428659 -0.309881 -0.201132 -0.219350 -0.260448 0.236951 0.232851 0.244828 0.259086 0.260009 0.224446 0.237737 0.305564 0.221383 0.240216 0.286062 0.247188 0.222691 0.223127 0.323772 0.218254 0.289728 0.223361 0.218039 0.225251 0.00000 1.40041389e+00 2.07023079e+00 4.19908332e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5595 5.2620 1.0673 6.4419 -129.8470 -126.2453 -168.5857 6.3186 14.3296 -3.7307 11.7124 15.3140 -27.0264 6.3186 14.3296 -3.7307 74.9728 49.2505 -24.0959 14.1405 -61.8638 63.9136 2.9025 9.5878 0.1257 -8.2096 -13059.5388 -2752.4804 -804.7463 -384.4529 350.4204 -75.1094 -124.9029 -163.2349 -166.7411 -2542.7280 -2810.8257 -649.5591 -179.0525 30.8762 -66.1484 0 -1254.2209006 5.62E-9 1.548E-5 8.7078508,11.3855906,-20.0934414,4.6977045,10.6536745,-2.7736536 C01 [X(C19H20N4O4)] 1.4004139 2.0702308 0.4199083 @ 0.000006692 0.000027444 -0.000014133 -0.000066043 -0.000020944 -0.000048911 0.000010665 -0.000017226 -0.000006112 -0.000009358 0.000004592 -0.000000624 0.000001456 -0.000017270 -0.000028000 0.000042390 0.000036269 0.000038851 -0.000009992 0.000029730 -0.000014632 -0.000004980 -0.000003655 -0.000013379 0.000012620 0.000004154 0.000003266 -0.000013042 0.000002961 -0.000006269 -0.000011409 -0.000006764 0.000007884 -0.000002683 0.000003049 0.000001591 0.000005209 0.000000162 0.000001162 0.000006245 -0.000012691 0.000008350 -0.000008703 0.000026557 0.000002349 -0.000000274 -0.000002186 0.000001762 -0.000008836 0.000019067 -0.000019013 0.000045002 -0.000068678 0.000078019 -0.000008190 -0.000026919 0.000006821 -0.000004673 0.000005407 -0.000000578 -0.000003175 -0.000008101 -0.000005103 0.000023542 0.000001131 -0.000000645 0.000003075 0.000002322 0.000001347 -0.000012997 0.000009726 0.000001249 0.000001435 -0.000000375 -0.000001325 0.000007108 -0.000005789 0.000001678 0.000001446 -0.000001755 -0.000000046 -0.000003476 0.000000643 0.000002897 -0.000001967 0.000002907 0.000001250 0.000001737 0.000006468 0.000007801 0.000005098 -0.000008361 0.000003122 0.000000966 0.000000274 0.000001874 -0.000001926 0.000000275 -0.000000876 -0.000001159 -0.000000460 -0.000000571 -0.000001728 0.000003795 0.000006080 0.000000305 0.000011388 0.000000732 -0.000002407 0.000005806 -0.000001566 0.000004860 0.000001403 -0.000005332 -0.000001687 0.000000314 -0.000002972 -0.000001309 -0.000000329 -0.000001395 0.000001120 -0.000001511 -0.000002648 -0.000000685 -0.000001632 -0.000001906 -0.000000663 0.000000755 -0.000002925 -0.000002395 -0.000000067 0.000002709 0.000001444 -0.000000388 -0.000002172 -0.000001408 -0.000000574 0.000001546 0.000002751 -0.000000925 -0.000001207 348.22769999999974 AuxInfo=1/0/N:20,19,27,25,26,23,24,13,16,9,10,12,17,11,21,15,14,18,22,8,7,6,5,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,24.1/rA:47OOOO1NN2N2NCCC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;;;;s5s9;s9;s11;s11;s1s12;s3s14;s13s15;s5;s2s7s17;s1;s3;s8;s4s7s8;s21;s21;s23;s24;s25s26;s9;s9;s10;s10;s12;s13;s16;s17;s19;s19;s19;s20;s20;s20;s8;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000216802 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H20N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.22769999999974 0 1 AuxInfo=1/0/N:20,19,27,25,26,23,24,13,16,9,10,12,17,11,21,15,14,18,22,8,7,6,5,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,24.1/rA:47OOOO1NN2N2NCCC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;;;;s5s9;s9;s11;s11;s1s12;s3s14;s13s15;s5;s2s7s17;s1;s3;s8;s4s7s8;s21;s21;s23;s24;s25s26;s9;s9;s10;s10;s12;s13;s16;s17;s19;s19;s19;s20;s20;s20;s8;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7934.inp" -scrdir="/scratch/" chk=000216802-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 000216802 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 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 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 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 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| 0.000246 0.000058 0.070037 0.025191 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.171043e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2354.6950217514 310 728 310 97 97 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 0 348.22769999999974 AuxInfo=1/0/N:20,19,27,25,26,23,24,13,16,9,10,12,17,11,21,15,14,18,22,8,7,6,5,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,24.1/rA:47OOOO1NN2N2NCCC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;;;;s5s9;s9;s11;s11;s1s12;s3s14;s13s15;s5;s2s7s17;s1;s3;s8;s4s7s8;s21;s21;s23;s24;s25s26;s9;s9;s10;s10;s12;s13;s16;s17;s19;s19;s19;s20;s20;s20;s8;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.727309 0.000000 2.821400 5.778876 0.000000 4.316925 3.035848 5.997667 0.000000 5.090818 2.199821 6.175599 4.852343 0.000000 4.966410 1.437275 5.619332 4.374419 1.366556 0.000000 5.133132 2.474034 7.114446 2.377088 3.540672 3.641467 0.000000 6.263268 4.279658 8.247864 2.306159 5.843908 5.669156 2.374576 0.000000 4.940870 4.397689 5.769305 6.564962 2.511905 3.376790 5.516785 7.812438 0.000000 5.675415 3.597644 6.454634 6.243052 1.480521 2.420526 4.952709 7.289715 1.561171 0.000000 3.719537 4.169484 4.253377 5.983002 2.953420 3.294141 5.502151 7.600263 1.520153 2.560249 0.000000 2.400592 3.894647 3.697628 5.001827 3.255434 3.510698 4.798449 6.690069 2.543969 3.434192 1.417341 0.000000 4.231858 4.805228 3.767149 6.695382 3.850497 3.792378 6.530189 8.520239 2.559775 3.339161 1.413711 2.431907 0.000000 1.398754 4.296582 2.405482 4.805668 4.285977 4.145411 5.271365 6.794021 3.851453 4.633540 2.471278 1.408948 2.836029 0.000000 2.491930 4.925133 1.401875 5.687481 4.952168 4.555031 6.352750 7.827584 4.370372 5.105743 2.853664 2.447829 2.455769 1.431940 0.000000 3.760989 5.151085 2.492186 6.570366 4.762091 4.394825 6.905375 8.625214 3.856286 4.563876 2.456617 2.809727 1.413002 2.458199 1.415191 0.000000 5.010902 2.288903 6.662750 4.249693 1.366390 2.309411 2.492037 4.866250 3.238306 2.556155 3.682741 3.526576 4.820629 4.549066 5.521121 5.625687 0.000000 4.767766 1.493267 6.464649 2.926573 2.259777 2.397978 1.301639 3.588630 4.366488 3.702225 4.404954 3.930170 5.393583 4.569894 5.542032 5.893371 1.423841 0.000000 1.489474 4.593856 3.015105 3.492383 5.576631 5.153419 4.963020 5.610009 5.983867 6.424121 4.770759 3.534917 5.139835 2.464045 3.150587 4.481683 5.443854 4.810156 0.000000 4.285569 6.769518 1.465078 7.193312 7.139151 6.462326 8.361489 9.480317 6.638293 7.274471 5.147066 4.898977 4.295501 3.745268 2.452032 2.882804 7.804036 7.636805 4.369817 0.000000 7.441203 5.159700 9.546239 3.685973 6.449038 6.463383 3.003139 1.419823 8.468667 7.849243 8.477128 7.648494 9.496287 7.929534 9.027857 9.747965 5.341920 4.255195 6.922840 10.800057 0.000000 5.070272 3.010271 6.980865 1.276077 4.614175 4.387238 1.399814 1.402474 6.527325 6.056842 6.235002 5.348897 7.122570 5.467179 6.479029 7.233287 3.748424 2.402233 4.514278 8.214338 2.594872 0.000000 8.553794 6.469440 10.639966 4.689284 7.859421 7.811031 4.404554 2.420660 9.885485 9.268208 9.852453 8.971229 10.846134 9.154751 10.234008 11.023323 6.766543 5.657027 7.904120 11.877064 1.424908 3.794195 0.000000 7.786830 5.158572 9.963949 4.450815 6.013747 6.275275 2.938362 2.512836 8.005918 7.308341 8.265092 7.587127 9.379726 8.113250 9.261600 9.833316 4.824150 4.037336 7.515908 11.234918 1.421163 3.195230 2.452202 0.000000 9.785256 7.534979 11.948927 6.027823 8.731988 8.804359 5.406892 3.725761 10.758503 10.083742 10.876062 10.055173 11.931629 10.353331 11.473976 12.209335 7.587187 6.623942 9.225240 13.202782 2.462155 5.034010 1.408569 2.832548 0.000000 9.125860 6.449741 11.354865 5.842473 7.125690 7.482943 4.300671 3.779757 9.072472 8.329150 9.470803 8.849587 10.624650 9.450223 10.621073 11.153502 5.929564 5.313966 8.895993 12.632087 2.449029 4.597953 2.810744 1.411324 2.436120 0.000000 10.053476 7.538160 12.287003 6.526275 8.420916 8.671361 5.377061 4.268224 10.403461 9.674087 10.715985 10.012730 11.842749 10.497878 11.661367 12.280466 7.238157 6.491567 9.680213 13.562189 2.850888 5.372349 2.449654 2.463271 1.414681 1.413882 0.000000 5.789039 5.384764 6.309757 7.653053 3.427695 4.231901 6.593316 8.905565 1.106550 2.150389 2.181728 3.408633 2.761650 4.619658 4.918653 4.152953 4.245210 5.425184 6.899870 7.012092 9.532085 7.624414 10.952740 9.013039 11.792159 10.027722 11.382020 0.000000 4.935239 4.699406 6.243321 6.542266 2.837965 3.935085 5.302449 7.583853 1.105631 2.187826 2.171141 2.680587 3.437848 4.082282 4.882469 4.614479 3.090046 4.307793 6.062950 7.259291 8.138449 6.380433 9.544016 7.598539 10.350932 8.601070 9.937903 1.779397 0.000000 6.592502 4.267405 7.533450 6.898594 2.108007 3.218418 5.290743 7.649210 2.214892 1.103730 3.516187 4.347353 4.339924 5.625742 6.174139 5.621925 2.832272 4.130656 7.365061 8.366064 8.022237 6.528754 9.433705 7.298341 10.114304 8.171139 9.556436 2.525102 2.489606 0.000000 6.099919 3.815568 6.407230 6.657371 2.073590 2.422671 5.594355 7.848467 2.204918 1.102164 2.858195 3.923732 3.156394 4.930274 5.104708 4.340174 3.377344 4.298780 6.749806 7.031367 8.476972 6.587784 9.875254 8.009869 10.729518 9.052605 10.369263 2.472718 3.103235 1.797851 0.000000 2.563053 3.883015 4.543850 4.695389 3.218959 3.744864 4.206110 6.110611 2.773729 3.581199 2.196161 1.095927 3.438469 2.139383 3.423423 3.905050 3.062354 3.502966 3.679722 5.846151 6.960515 4.851808 8.283169 6.826927 9.304644 8.042929 9.209899 3.739541 2.483568 4.310006 4.316535 0.000000 5.328841 5.404067 4.657177 7.585993 4.221598 4.198069 7.263728 9.336681 2.781110 3.396512 2.181443 3.432594 1.097065 3.933018 3.442372 2.170617 5.349065 6.052221 6.210916 4.936957 10.253079 7.945843 11.623585 10.048256 12.664236 11.245074 12.502782 2.590977 3.789151 4.275977 2.960860 4.359000 0.000000 4.664122 5.943599 2.766836 7.395539 5.626472 5.133644 7.853185 9.508507 4.726075 5.344723 3.440177 3.903778 2.168824 3.454411 2.181708 1.094193 6.589482 6.825872 5.238977 2.559584 10.663839 8.123592 11.916884 10.786779 13.124973 12.114872 13.227553 4.857169 5.565360 6.383325 4.939569 4.999157 2.482185 0.000000 5.446302 3.355565 7.326201 4.949384 2.161203 3.326893 2.973884 5.273454 3.337942 2.883953 4.052691 3.898423 5.329994 5.060517 6.142242 6.243860 1.083363 2.262259 6.043835 8.518015 5.548032 4.310128 6.955118 4.832044 7.640534 5.785670 7.144751 4.260429 2.855661 2.845626 3.882740 3.222486 5.823588 7.246502 0.000000 2.062250 5.403737 3.817728 3.748945 6.418484 6.091976 5.333264 5.633031 6.807902 7.304417 5.657271 4.330471 6.117667 3.332601 4.095848 5.468874 6.104902 5.413544 1.100456 5.133773 6.914930 4.736072 7.768330 7.607203 9.080966 8.943295 9.620358 7.735937 6.750708 8.188702 7.717634 4.281637 7.204215 6.219111 6.595413 0.000000 2.141999 5.047803 2.339245 4.159465 6.094074 5.486638 5.791000 6.387427 6.428687 6.858374 5.082819 4.027229 5.149415 2.750208 2.900489 4.232077 6.165179 5.534205 1.102799 3.519569 7.750523 5.290332 8.693809 8.397136 10.048840 9.794269 10.556979 7.262063 6.665316 7.870074 7.022366 4.419921 6.172812 4.794622 6.855616 1.808418 0.000000 2.137633 3.661920 3.683511 2.441588 4.929468 4.426548 3.998676 4.639624 5.780133 5.964824 4.726753 3.560293 5.205556 2.800146 3.575896 4.732528 4.722133 3.900203 1.105240 4.978275 5.973006 3.491321 6.991439 6.575061 8.319289 7.973400 8.763730 6.775082 5.872276 6.864237 6.296641 3.596909 6.232078 5.531667 5.412202 1.803787 1.824138 0.000000 4.697256 7.451798 2.047056 7.491315 8.024972 7.301593 8.905484 9.789122 7.637145 8.265476 6.129158 5.725523 5.362890 4.452161 3.326559 3.954690 8.597122 8.301713 4.547027 1.099711 11.152586 8.601402 12.140761 11.704938 13.499745 13.111896 13.960415 8.056582 8.199129 9.360821 8.053754 6.590465 6.033886 3.653522 9.319785 5.141677 3.569115 5.247609 0.000000 4.773106 7.428676 2.132137 8.054694 7.500742 6.958241 9.034239 10.309529 6.632011 7.426012 5.181882 5.108334 4.208621 4.101617 2.772530 2.865910 8.228499 8.234637 5.138089 1.107314 11.591273 9.008820 12.716818 11.937812 14.015724 13.317778 14.305317 6.846934 7.262887 8.485719 7.168525 6.095804 4.719664 2.358103 8.861642 5.870219 4.402006 5.801688 1.804555 0.000000 4.820935 6.454460 2.133988 7.155483 6.904881 6.077470 8.288716 9.435558 6.624247 7.050490 5.204981 5.138563 4.223816 4.121949 2.780039 2.873659 7.693056 7.495281 4.771478 1.107332 10.746886 8.158786 11.832411 11.167612 13.152236 12.561477 13.499452 6.983390 7.366469 8.146161 6.663320 6.131119 4.729283 2.356076 8.496634 5.649676 3.907023 5.164956 1.805143 1.811107 0.000000 6.422478 4.865879 8.293372 2.383851 6.604505 6.290244 3.248580 1.023753 8.519101 8.057291 8.157391 7.168485 8.989641 7.079904 8.043579 8.942432 5.712601 4.379592 5.565751 9.488245 2.078854 2.007283 2.525968 3.390417 3.932328 4.527642 4.760372 9.619905 8.332457 8.498253 8.560228 6.655955 9.849695 9.778056 6.178580 5.474116 6.263333 4.643741 9.685339 10.378297 9.460022 0.000000 8.577394 6.803827 10.556453 4.644597 8.391193 8.204886 4.906850 2.622627 10.397369 9.834132 10.213552 9.256821 11.129689 9.274878 10.293287 11.169700 7.367161 6.148553 7.766306 11.756584 2.186819 4.010235 1.098098 3.447620 2.173380 3.908837 3.441952 11.485292 10.105885 10.100975 10.390535 8.631061 11.952725 12.022338 7.650492 7.551321 8.484693 6.890858 11.924750 12.648875 11.723458 2.274689 0.000000 7.155711 4.383554 9.305349 4.197223 4.997132 5.377774 2.220382 2.759647 6.958099 6.250599 7.296278 6.704118 8.437385 7.348946 8.497480 8.980095 3.782962 3.148298 7.039526 10.570989 2.170719 2.930207 3.437369 1.091296 3.923769 2.187764 3.456595 7.948853 6.551760 6.217656 6.984223 5.947658 9.069508 9.946283 3.756770 7.243418 7.927633 6.110840 11.117482 11.215074 10.497174 3.763139 4.344034 0.000000 10.653824 8.525139 12.795455 6.850659 9.798721 9.823808 6.439146 4.588363 11.831352 11.163504 11.909703 11.052563 12.945951 11.285828 12.391573 13.171596 8.666321 7.668158 10.016330 14.036115 3.449817 5.952254 2.168137 3.928375 1.095874 3.434255 2.182356 12.871748 11.424611 11.205480 11.793894 10.308454 13.695625 14.072611 8.730482 9.804323 10.811777 9.133932 14.276406 14.879454 13.991136 4.606892 2.491053 5.019553 0.000000 9.559458 6.759775 11.797940 6.564033 7.118043 7.629894 4.729197 4.671323 8.969196 8.190978 9.537335 9.034446 10.730948 9.777387 10.958362 11.386218 5.933833 5.565632 9.476621 13.072708 3.436641 5.291454 3.907135 2.165306 3.431867 1.096409 2.177222 9.855014 8.453473 7.890954 8.946007 8.205061 11.277940 12.358500 5.644536 9.582052 10.393317 8.572470 13.623311 13.695250 12.993781 5.500609 5.005232 2.509098 4.344777 0.000000 11.087810 8.527515 13.351478 7.619241 9.298124 9.607910 6.392183 5.363181 11.248613 10.494828 11.645603 10.981222 12.796965 11.518957 12.697004 13.286263 8.114282 7.461164 10.752293 14.631587 3.946027 6.455831 3.443333 3.454715 2.184467 2.185285 1.095145 12.193347 10.748655 10.293197 11.202059 10.153356 13.425852 14.240042 7.944727 10.680038 11.640676 9.844689 15.042894 15.360242 14.566012 5.833992 4.347244 4.362697 2.521521 2.515895 0.000000 C19H20N4O4 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 0 348.22769999999974 AuxInfo=1/0/N:20,19,27,25,26,23,24,13,16,9,10,12,17,11,21,15,14,18,22,8,7,6,5,4,3,1,2/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,24.1/rA:47OOOO1NN2N2NCCC3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;;;;s5s9;s9;s11;s11;s1s12;s3s14;s13s15;s5;s2s7s17;s1;s3;s8;s4s7s8;s21;s21;s23;s24;s25s26;s9;s9;s10;s10;s12;s13;s16;s17;s19;s19;s19;s20;s20;s20;s8;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3634924 0.0867774 0.0746369 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= 20503 NPrTT= 105738 LenC2= 16217 LenP2D= 49255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 5.05D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 290 290 290 290 290 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1253.73964214133 -1252.47124002573 1.268402115601 -1253.61817811825 -1.146938092518 -1253.10926264365 0.508915474599 -1254.17699335066 -1.067730707012 -1254.17722304098 -0.000229690314 -1254.21416813755 -0.036945096570 -1254.21903895264 -0.004870815092 -1254.22063213774 -0.001593185099 -1254.22085890968 -0.000226771947 -1254.22089971596 -0.000040806275 -1254.22084056692 0.000059149041 -1254.22084000729 0.000000559627 -1254.22083295651 0.000007050780 -1254.22084325175 -0.000010295241 -1254.22084576531 -0.000002513557 -1254.22084582912 -0.000000063807 -1254.22084583175 -0.000000002631 -1254.22084583201 -0.000000000261 -1254.22084583195 0.000000000058 -1254.22084583 20 1.248376938928e+03 -7.636504869301e+03 2.779212062789e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311176 IEndB= 311176 NGot= 939524096 MDV= 939325971 LenX= 939325971 LenY= 939229430 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= 939523312 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= 650000000 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= 2.07D-14 1.00D-09 XBig12= 9.60D+02 1.30D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 5.30D+02 4.10D+00. 141 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 1.86D+00 1.24D-01. 141 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 1.21D-03 2.49D-03. 110 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 2.63D-07 3.86D-05. 17 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 1.73D-11 3.16D-07. 3 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 3.51D-15 4.20D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 694 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 385.740 21.088 281.632 43.421 -17.564 149.418 666.801 43.125 579.951 164.815 -42.177 330.626 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7407.800S 2017-11-22T02:44:28.000+01:00 -18.85494 -18.79654 -18.76349 -18.72110 -14.14025 -14.10933 -14.02618 -13.99459 -10.01935 -10.01898 -9.98606 -9.97279 -9.96632 -9.95674 -9.95401 -9.94667 -9.93667 -9.91954 -9.91128 -9.91048 -9.91019 -9.90384 -9.90051 -9.90005 -9.89808 -9.89366 -9.88993 -1.08015 -0.97417 -0.95036 -0.93700 -0.93569 -0.84960 -0.84541 -0.78577 -0.76530 -0.75779 -0.75289 -0.69725 -0.68114 -0.67041 -0.66548 -0.65717 -0.62727 -0.61854 -0.60335 -0.57704 -0.56746 -0.55217 -0.54798 -0.53509 -0.52078 -0.49703 -0.48423 -0.48051 -0.47105 -0.45957 -0.45362 -0.43988 -0.43135 -0.43038 -0.42369 -0.41667 -0.40313 -0.39695 -0.39565 -0.38775 -0.38086 -0.37976 -0.37952 -0.37490 -0.36782 -0.36554 -0.35625 -0.35189 -0.34708 -0.34050 -0.33162 -0.32904 -0.32776 -0.32107 -0.31520 -0.31311 -0.30118 -0.29181 -0.29161 -0.27845 -0.27105 -0.25937 -0.23784 -0.22762 -0.21814 -0.20741 -0.20124 -0.19301 -0.18259 -0.17981 -0.11021 -0.04391 -0.03693 -0.03293 -0.02935 -0.01326 0.00027 0.03089 0.03184 0.05362 0.06162 0.06777 0.06987 0.08020 0.08370 0.08975 0.09209 0.09673 0.09791 0.10783 0.11545 0.11776 0.12498 0.13349 0.13686 0.13913 0.14254 0.14706 0.15730 0.15869 0.16393 0.16547 0.16897 0.17135 0.17501 0.18021 0.18919 0.19469 0.20006 0.20329 0.20818 0.21621 0.22146 0.22540 0.22951 0.23408 0.23516 0.23962 0.24967 0.25785 0.25953 0.26783 0.27620 0.27992 0.28470 0.28594 0.29119 0.29414 0.29692 0.30205 0.30914 0.31321 0.31950 0.32282 0.33268 0.33337 0.33480 0.34055 0.34248 0.34585 0.35613 0.35719 0.35820 0.36910 0.37291 0.37426 0.37783 0.39045 0.39232 0.39564 0.39813 0.40330 0.40545 0.41011 0.41359 0.41834 0.42252 0.42648 0.43144 0.43377 0.43758 0.44578 0.45124 0.46790 0.46887 0.47484 0.48736 0.49076 0.49450 0.49867 0.50797 0.52818 0.54029 0.54416 0.55783 0.56582 0.57573 0.59022 0.59505 0.60434 0.61312 0.62180 0.62832 0.63159 0.63332 0.64054 0.64681 0.66097 0.67334 0.68222 0.70724 0.71441 0.73097 0.73394 0.75590 0.75914 0.76991 0.78100 0.78461 0.80210 0.81490 0.82552 0.83057 0.84412 0.85957 0.86567 0.87515 0.87958 0.88882 0.90419 0.91262 0.92499 0.93462 0.94109 0.94681 0.96343 0.97479 0.97548 0.98832 1.01047 1.01399 1.01653 1.02606 1.04184 1.04631 1.06580 1.07119 1.07861 1.08740 1.09995 1.12120 1.12245 1.13319 1.14234 1.15338 1.17650 1.19460 1.20116 1.21123 1.21860 1.27482 1.28616 1.28903 1.32501 1.33660 1.36599 1.36912 1.39394 1.43861 1.46094 1.48607 1.50919 1.69726 1.72549 1.76152 1.80013 22.28237 22.28940 22.34713 22.43505 22.48975 22.51313 22.55330 22.55944 22.56584 22.56868 22.59355 22.59860 22.62753 22.64381 22.65742 22.68326 22.71081 22.78108 22.78857 31.30491 31.40657 31.50646 31.55134 41.47339 41.55989 41.57354 41.57724 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 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 H H H H H H H H H H H H H H H H H H H H -0.295732 -0.190333 -0.266618 -0.291128 -0.015644 0.037054 -0.176785 -0.430247 -0.584223 -0.370445 0.548258 -0.510909 -0.434015 0.232816 0.208892 -0.330552 -0.315129 0.256032 -0.549714 -0.537301 0.424998 0.069901 -0.428644 -0.309859 -0.201109 -0.219405 -0.260407 0.236869 0.232758 0.244803 0.259101 0.259953 0.224380 0.237783 0.305567 0.221397 0.240198 0.286056 0.247181 0.222676 0.223101 0.323795 0.218271 0.289686 0.223373 0.218059 0.225238 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 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 -0.295732 -0.190333 -0.266618 -0.291128 -0.015644 0.037054 -0.176785 -0.106452 -0.114595 0.133459 0.548258 -0.250956 -0.209636 0.232816 0.208892 -0.092769 -0.009562 0.256032 0.197937 0.155658 0.424998 0.069901 -0.210373 -0.020173 0.022264 -0.001346 -0.035169 0.00000 1.45760355e+00 2.06743164e+00 1.47708431e-01 3.85740071e+02 2.10882135e+01 2.81632274e+02 4.34209888e+01 -1.75639452e+01 1.49417969e+02 -7.2846 -3.1361 0.0005 0.0005 0.0008 1.1515 12.2960 20.6373 24.9913 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 11.8837 20.5097 24.9767 38.1814 50.1635 51.0637 66.9082 76.8152 100.1846 109.6372 116.1241 120.9673 138.8606 165.7862 180.1871 191.1063 222.3827 234.2471 243.8756 249.4617 258.6427 278.2933 308.0587 322.2984 343.2018 364.3636 371.3306 407.3561 427.4398 440.0987 460.1729 477.6406 497.3538 508.0544 538.5737 580.8692 590.7462 604.4929 609.7793 622.7734 640.6990 648.0910 656.6639 690.5113 694.7089 702.5206 715.1956 716.9412 737.5448 741.5135 756.8761 763.9663 801.0716 824.9462 838.7841 846.9656 866.9418 893.2727 907.6137 920.5764 925.1986 932.5963 938.9993 967.6784 983.9989 984.3108 987.3689 990.8568 1011.1764 1024.8063 1026.1410 1080.7387 1112.0701 1113.2754 1122.1323 1123.8083 1133.8388 1145.0138 1156.1849 1160.9838 1168.6725 1176.2206 1184.4771 1208.7702 1212.8600 1245.2679 1256.1332 1275.1897 1305.4128 1308.7220 1339.9028 1343.6108 1374.3565 1382.2476 1383.5013 1406.4504 1412.3632 1434.1300 1440.6308 1447.6438 1463.4336 1464.1793 1467.2728 1471.8877 1472.4835 1478.6681 1484.5392 1484.7831 1498.6553 1572.2225 1579.8228 1602.6433 1613.9274 1615.6489 1706.8144 2961.1546 2986.0343 2997.9414 3033.2493 3050.2660 3057.1489 3095.8705 3107.9167 3109.5489 3118.9118 3126.4227 3126.9986 3127.3653 3139.7075 3141.8902 3158.8518 3162.4294 3184.4163 3276.7522 3525.8500 6.6279 5.1331 3.8484 6.0298 6.8356 6.7622 5.4348 4.2738 7.0733 3.8453 3.6286 5.1631 3.9055 4.4917 1.2340 3.0062 2.7870 2.0277 3.4921 4.3004 2.4541 4.1854 3.9962 3.2929 3.7946 5.5249 6.9783 2.9362 4.3205 4.8370 4.3330 4.0896 4.3282 2.8061 7.3505 7.9809 4.7312 4.8312 6.0412 5.4747 2.9971 2.7420 1.9566 4.1769 2.0241 2.1866 3.4508 3.5933 3.4124 4.1222 7.5325 1.7023 1.4604 7.5841 1.2664 3.4048 5.7299 1.7963 1.4488 1.5034 2.1736 4.6704 3.7046 1.3531 5.4528 5.9545 3.4066 1.3108 3.5633 2.2297 2.2395 1.6330 1.2629 2.2822 1.2257 2.3922 2.3310 1.7039 1.3955 1.4503 1.0616 1.4264 1.1133 1.4766 1.8653 2.2618 2.7279 1.8306 1.4518 1.7218 2.6593 1.4252 3.1188 4.7315 3.3505 2.4464 2.9263 1.1835 1.9288 1.3469 1.1923 1.9387 1.0513 1.1202 1.0676 1.7943 1.0761 2.4477 2.6396 4.4146 7.1357 3.6628 6.5629 6.0876 11.0558 1.0328 1.0301 1.0601 1.0609 1.1041 1.1021 1.1055 1.1052 1.0879 1.0891 1.0867 1.1000 1.1030 1.0932 1.0916 1.0938 1.0994 1.0946 1.0996 1.0750 0.0006 0.0013 0.0014 0.0052 0.0101 0.0104 0.0143 0.0149 0.0418 0.0272 0.0288 0.0445 0.0444 0.0727 0.0236 0.0647 0.0812 0.0656 0.1224 0.1577 0.0967 0.1910 0.2234 0.2015 0.2633 0.4322 0.5669 0.2871 0.4651 0.5520 0.5406 0.5497 0.6308 0.4267 1.2562 1.5866 0.9728 1.0401 1.3235 1.2510 0.7249 0.6786 0.4971 1.1734 0.5756 0.6358 1.0400 1.0882 1.0937 1.3354 2.5424 0.5854 0.5522 3.0409 0.5249 1.4390 2.5374 0.8445 0.7032 0.7507 1.0962 2.3933 1.9245 0.7465 3.1107 3.3991 1.9567 0.7582 2.1466 1.3797 1.3894 1.1238 0.9202 1.6665 0.9093 1.7800 1.7656 1.3161 1.0991 1.1517 0.8543 1.1627 0.9203 1.2712 1.6167 2.0665 2.5360 1.7538 1.4577 1.7376 2.8130 1.5160 3.4708 5.3262 3.7785 2.8511 3.4392 1.4342 2.3585 1.6631 1.5044 2.4488 1.3335 1.4299 1.3639 2.3115 1.3973 3.1793 3.4930 6.4294 10.4931 5.5430 10.0720 9.3624 18.9763 5.3357 5.4115 5.6136 5.7508 6.0525 6.0686 6.2425 6.2899 6.1978 6.2420 6.2584 6.3372 6.3560 6.3494 6.3487 6.4307 6.4782 6.5397 6.9561 7.8735 1.1937 0.7209 0.1861 1.0566 0.0912 2.8239 0.1665 1.0777 1.2170 3.1365 14.9720 2.9605 1.2167 5.8297 0.7561 0.0546 2.2285 1.0489 2.6566 3.1344 2.2170 3.0644 2.2443 9.6084 1.2405 4.8495 7.7159 0.0198 7.1525 19.6595 7.8301 5.0948 0.7050 20.2371 42.2492 15.7607 21.5597 24.5798 4.3325 28.4975 3.5296 6.2765 44.7661 2.0668 32.1388 26.7430 57.4360 10.6378 2.8079 28.5058 24.3101 117.3221 50.1230 4.0096 1.7723 3.6780 32.9296 24.5307 12.1048 5.9745 4.6962 7.7847 25.9780 0.0390 26.6988 10.6563 19.7129 1.8952 30.5160 12.7222 1.8596 12.5908 1.5190 121.9656 5.4984 35.9471 54.6803 22.6216 6.8994 17.8239 0.1098 6.6415 3.3383 45.0079 68.4412 8.0017 158.3817 35.7083 10.6144 62.7730 436.9641 70.1181 7.8264 203.4275 391.2590 22.6243 61.2085 2.7593 28.2359 18.1917 14.5921 11.9924 13.2093 87.8641 6.4502 13.7507 26.1000 208.2783 96.3631 415.1186 14.0679 200.0300 16.6809 86.4631 1034.6486 73.2802 39.4400 27.9588 26.8142 45.5034 17.1329 11.3750 7.4013 13.9011 16.8203 1.3383 14.3080 24.6552 33.2776 8.1727 14.9421 33.5471 9.6616 9.3489 31.2640 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.12 0.01 0.03 0.04 0.04 0.11 -0.03 -0.02 -0.10 0.00 0.05 0.25 0.03 0.02 0.07 0.04 0.04 0.08 0.01 0.02 0.14 0.01 0.02 0.12 -0.02 0.00 0.00 0.03 0.01 0.03 -0.03 0.00 -0.03 -0.07 0.00 0.01 0.01 -0.02 -0.09 -0.07 0.00 -0.01 -0.03 -0.01 -0.08 0.01 -0.02 -0.12 0.01 0.02 0.10 0.02 0.03 0.12 -0.07 0.01 0.06 0.02 -0.03 -0.17 0.02 -0.01 0.00 0.01 0.03 0.17 0.03 -0.02 -0.06 0.03 -0.02 -0.07 0.04 -0.05 -0.18 0.04 -0.05 -0.20 0.05 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