Gaussian 09 GINC-KIMIK2105 CBGUSER 000147959 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 308.2068999999998 0 1 AuxInfo=1/0/N:24,15,16,22,13,14,23,8,9,11,12,20,17,18,10,21,19,7,5,6,4,1,2,3/E:(2,3)(5,6)(8,9)(10,11)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2/rA:46OOONN2N2NCCC3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s4;s4;s4;s1s8;s2s9;s10;s10;s13;s14;s5s15s16;s6;s3;s18s19;s7s19;s18;s21s22;s3;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s15;s16;s1;s2;s20;s22;s23;s7;s7;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24710.inp" -scrdir="/scratch/" chk=000147959.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000147959 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 18 18 19 19 20 21 22 22 23 24 24 24 11 37 12 38 19 24 8 9 10 6 17 18 21 42 43 11 25 26 12 27 28 13 14 29 30 31 32 15 33 16 34 17 35 17 36 20 22 20 21 39 23 23 40 41 44 45 46 1.422 0.9724 1.422 0.9724 1.3629 1.4261 1.4496 1.4495 1.4101 1.2535 1.3984 1.4054 1.4121 1.0113 1.0113 1.5193 1.0953 1.097 1.5193 1.0953 1.0971 1.3948 1.3949 1.0949 1.0926 1.095 1.0927 1.395 1.0852 1.3949 1.0853 1.3948 1.087 1.3949 1.087 1.3914 1.3915 1.3948 1.3948 1.0873 1.3949 1.3947 1.0867 1.0871 1.0946 1.0933 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 19 8 8 9 6 5 21 21 42 4 4 4 11 11 25 4 4 4 12 12 27 4 4 13 1 1 1 8 8 29 2 2 2 9 9 31 10 10 15 10 10 16 13 13 17 14 14 17 5 5 15 6 6 20 3 3 20 18 18 19 7 7 19 18 18 23 21 21 22 3 3 3 44 44 45 1 2 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 37 38 24 9 10 10 17 18 42 43 43 11 25 26 25 26 26 12 27 28 27 28 28 13 14 14 8 29 30 29 30 30 9 31 32 31 32 32 15 33 33 16 34 34 17 35 35 17 36 36 15 16 16 20 22 22 20 21 21 19 39 39 19 23 23 23 40 40 22 41 41 44 45 46 45 46 46 107.6263 107.6259 117.0024 119.1327 120.4314 120.4329 110.0061 109.9921 120.096 119.9007 119.9936 110.0055 111.6761 110.2481 111.1446 108.2108 105.411 110.0008 111.6729 110.2594 111.1028 108.2697 105.3927 119.9884 120.0117 119.9998 109.4493 108.1381 108.0081 110.2324 113.5283 107.3178 109.4526 108.154 108.0212 110.2436 113.468 107.338 119.9989 122.4625 117.5286 120.0014 122.4885 117.5002 119.9984 119.4739 120.5273 119.9973 119.4868 120.5154 119.9826 120.0132 120.0042 119.7659 119.7478 120.4863 119.1168 120.8941 119.989 119.7624 120.2956 119.942 120.5977 119.39 120.0122 119.7598 120.7076 119.5326 119.9903 120.7402 119.2695 110.3862 108.2462 110.8789 108.6256 110.0115 108.6262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 37 38 38 38 24 24 19 19 19 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 17 6 6 5 5 42 42 43 43 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 14 14 4 4 13 13 10 10 33 33 10 10 34 34 13 13 35 35 14 14 36 36 6 6 22 22 6 6 20 20 3 3 21 21 3 3 20 20 7 7 19 19 18 18 40 40 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 11 11 11 12 12 12 19 19 24 24 24 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 6 17 17 18 18 21 21 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 22 22 22 22 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 8 29 30 9 31 32 20 21 44 45 46 11 25 26 11 25 26 12 27 28 12 27 28 13 14 13 14 18 15 16 20 22 19 23 19 23 1 29 30 1 29 30 1 29 30 2 31 32 2 31 32 2 31 32 15 33 15 33 16 34 16 34 17 35 17 35 17 36 17 36 5 16 5 16 5 15 5 15 19 39 19 39 23 40 23 40 18 39 18 39 7 23 7 23 22 41 22 41 21 41 21 41 58.0613 -62.0455 -177.8856 58.0707 -62.0612 -177.9401 90.0152 -90.0046 -63.2914 177.9397 58.8821 -119.2277 116.868 0.0334 61.4047 -62.4996 -179.3342 -117.953 118.2021 1.385 61.4146 -62.4303 -179.2474 -150.6458 29.2728 29.9949 -150.0866 179.993 90.0106 -89.9416 -89.9986 89.9912 -179.8451 0.1244 -0.975 178.9945 58.4621 177.2788 -62.291 -177.3253 -58.5086 61.9216 -62.036 56.7807 177.2109 58.4662 177.3112 -62.2657 -177.3581 -58.513 61.9101 -62.0793 56.7658 177.1889 179.9247 1.1086 0.0061 -178.81 -179.9186 1.2571 0.0 -178.8244 -0.0158 -179.7777 178.8578 -0.9041 0.0036 -179.7361 178.8856 -0.854 -179.9329 0.0194 -0.1735 179.7787 179.939 -0.0132 -0.3241 179.7237 179.9862 -0.1067 -0.0036 179.9035 -179.9963 0.0577 -0.0065 -179.9525 179.9867 0.0793 0.0063 -179.9011 -0.0097 -179.979 179.9703 0.001 -179.9808 0.0131 -0.0112 179.9827 0.0139 -179.9801 179.9605 -0.0335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 90670 LenC2= 13500 LenP2D= 41770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 3.75D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00295 0.00404 0.00509 0.00637 0.00922 0.01075 0.01101 0.01185 0.01401 0.01534 0.01563 0.01644 0.01786 0.01886 0.01980 0.02054 0.02098 0.02120 0.02145 0.02156 0.02157 0.02158 0.02162 0.02175 0.02181 0.02184 0.02198 0.02204 0.02219 0.02240 0.02289 0.02364 0.04131 0.04217 0.04944 0.05334 0.05526 0.05570 0.05832 0.05856 0.06631 0.09813 0.09912 0.10165 0.10741 0.11709 0.11738 0.13080 0.13212 0.13956 0.14010 0.14926 0.15885 0.15966 0.15980 0.16000 0.16002 0.16005 0.16010 0.16069 0.16088 0.16143 0.16162 0.16273 0.16551 0.21000 0.21950 0.21967 0.22078 0.22140 0.22247 0.22488 0.23042 0.23612 0.23884 0.24649 0.24975 0.25025 0.25071 0.25152 0.25358 0.26480 0.26833 0.30358 0.30433 0.31720 0.33938 0.34021 0.34137 0.34237 0.34245 0.34306 0.34388 0.34422 0.34470 0.34506 0.34616 0.35125 0.35137 0.35149 0.35167 0.35187 0.35240 0.35629 0.37275 0.38060 0.39491 0.41038 0.41902 0.42163 0.42466 0.42836 0.42956 0.43142 0.43605 0.44315 0.44807 0.45324 0.45760 0.45774 0.46217 0.46450 0.46508 0.46819 0.47073 0.47734 0.48546 0.49998 0.51214 0.52890 0.52927 0.86392 RFO step: Lambda=-2.85268926D-07. 1 2 3 0.00199662 0.00000142 0.00000000 0.00000094 0.00000018 0.00000018 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 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 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 2.79063 1.87269 2.79116 1.87280 2.67194 2.76252 2.78263 2.78252 2.65120 2.49252 2.68394 2.68644 2.62191 1.91807 1.92179 2.92025 2.08907 2.09093 2.92008 2.08933 2.09135 2.70967 2.71725 2.10114 2.08159 2.10102 2.08148 2.65042 2.06649 2.64438 2.06799 2.68579 2.07025 2.69577 2.06871 2.69645 2.69083 2.64542 2.70986 2.06749 2.69046 2.65218 2.06692 2.07337 2.09248 2.07916 2.09261 1.89443 1.89398 2.04255 2.04906 2.11876 2.11536 2.00147 2.00296 2.11504 2.07294 2.09521 1.99365 1.90466 1.88437 1.90685 1.91824 1.85059 1.99321 1.90418 1.88565 1.90713 1.91748 1.85074 2.12104 2.11752 2.04463 1.96085 1.93099 1.82667 1.91461 1.92820 1.90025 1.95988 1.93071 1.82697 1.91503 1.92854 1.90045 2.11105 2.10472 2.06716 2.12051 2.09725 2.06514 2.12093 2.10477 2.05741 2.11011 2.10888 2.06410 2.02804 2.19604 2.05910 2.00918 2.19292 2.08108 2.19261 1.97999 2.11058 2.09919 2.04924 2.13475 2.07154 2.14852 2.06313 2.09783 2.06726 2.11809 2.11455 2.07205 2.09658 1.93935 1.84185 1.93878 1.91666 1.90949 1.91679 1.27535 -0.87098 -2.91513 1.27506 -0.87092 -2.91534 0.00019 3.14123 -1.06446 -3.14106 1.06568 -1.53067 2.61268 0.60871 1.61224 -0.52760 -2.53156 -1.52597 2.61768 0.61310 1.61431 -0.52523 -2.52981 2.95867 -0.18612 -0.18155 2.95684 -3.13351 -3.12246 0.02439 -3.12494 0.01926 3.14128 -0.00131 0.00110 -3.14149 1.24502 -2.88265 -0.78766 -2.89952 -0.74401 1.35099 -0.87579 1.27972 -2.90847 1.24233 -2.88608 -0.79035 -2.90293 -0.74814 1.34759 -0.87929 1.27549 -2.91196 3.13194 -0.03420 -0.00658 3.11046 -3.14000 -0.02473 -0.00147 3.11380 0.00950 3.13721 -3.10806 0.01965 0.00681 3.13307 -3.10894 0.01733 -3.14084 -0.00407 0.01426 -3.13215 3.13223 -0.00403 0.00558 -3.13068 -3.14038 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-0.00005 -0.00005 0.00019 -0.00005 -0.00009 -0.00019 -0.00009 -0.00004 -0.00003 -0.00013 -0.00003 0.00008 -0.00005 -0.00008 0.00007 -0.00010 -0.00007 0.00003 -0.00001 0.00002 -0.00001 0.00008 0.00002 0.00010 -0.00003 -0.00014 -0.00004 -0.00014 -0.00005 -0.00003 -0.00004 -0.00009 0.00001 -0.00003 -0.00002 0.00005 -0.00002 -0.00002 0.00004 0.00001 -0.00010 -0.00012 -0.00013 -0.00018 0.00037 -0.00007 -0.00030 -0.00008 0.00014 0.00003 -0.00020 0.00018 0.00015 -0.00011 0.00010 -0.00016 0.00008 -0.00007 0.00013 -0.00022 0.00010 -0.00006 0.00003 0.00001 -0.00020 0.00019 0.00001 0.00012 -0.00011 -0.00004 0.00002 0.00001 0.00000 0.00006 -0.00011 -0.00004 0.00008 0.00003 -0.00004 0.00008 0.00005 -0.00014 -0.00008 0.00024 -0.00016 -0.00012 -0.00025 0.00036 0.00003 -0.00020 0.00018 0.00010 -0.00019 0.00009 0.00014 -0.00021 0.00008 -0.00011 -0.00006 0.00017 -0.00018 0.00015 0.00003 -0.00008 0.00008 0.00000 0.00008 -0.00001 -0.00007 -0.00015 0.00007 0.00008 -0.00018 -0.00004 0.00004 -0.00004 0.00016 0.00004 -0.00205 -0.00209 -0.00201 -0.00217 -0.00223 -0.00211 -0.00001 0.00017 -0.00029 -0.00012 -0.00017 -0.00006 0.00013 0.00022 0.00015 0.00033 0.00042 0.00043 0.00059 0.00064 0.00023 0.00039 0.00044 -0.00044 -0.00060 -0.00024 -0.00040 0.00025 -0.00036 -0.00016 -0.00145 -0.00175 -0.00027 -0.00029 -0.00153 -0.00155 0.00057 0.00053 0.00055 0.00041 0.00037 0.00038 0.00028 0.00023 0.00025 0.00139 0.00135 0.00137 0.00115 0.00111 0.00113 0.00114 0.00110 0.00112 0.00015 0.00001 0.00030 0.00017 -0.00031 -0.00059 -0.00047 -0.00074 0.00013 0.00001 0.00027 0.00015 0.00020 0.00021 0.00046 0.00047 -0.00023 -0.00041 -0.00010 -0.00029 0.00004 0.00025 0.00003 0.00024 -0.00016 0.00035 0.00012 0.00063 0.00036 0.00050 0.00005 0.00019 -0.00010 -0.00064 -0.00028 -0.00082 0.00009 0.00011 0.00025 0.00027 -0.00008 0.00018 -0.00010 0.00016 -0.00006 -0.00032 -0.00020 -0.00046 2.79059 1.87270 2.79117 1.87281 2.67209 2.76266 2.78258 2.78247 2.65139 2.49247 2.68385 2.68625 2.62181 1.91804 1.92176 2.92012 2.08905 2.09101 2.92003 2.08925 2.09142 2.70957 2.71717 2.10117 2.08158 2.10105 2.08147 2.65050 2.06651 2.64448 2.06796 2.68565 2.07021 2.69563 2.06866 2.69642 2.69080 2.64533 2.70987 2.06746 2.69044 2.65223 2.06691 2.07335 2.09252 2.07917 2.09251 1.89430 1.89385 2.04236 2.04943 2.11869 2.11507 2.00139 2.00310 2.11507 2.07273 2.09538 1.99380 1.90454 1.88447 1.90669 1.91831 1.85052 1.99335 1.90396 1.88576 1.90707 1.91751 1.85075 2.12084 2.11771 2.04463 1.96097 1.93088 1.82663 1.91463 1.92821 1.90025 1.95995 1.93060 1.82694 1.91511 1.92857 1.90041 2.11113 2.10478 2.06702 2.12043 2.09748 2.06498 2.12081 2.10452 2.05777 2.11014 2.10868 2.06427 2.02814 2.19585 2.05919 2.00931 2.19271 2.08116 2.19250 1.97994 2.11075 2.09901 2.04940 2.13478 2.07146 2.14860 2.06313 2.09792 2.06725 2.11802 2.11440 2.07212 2.09666 1.93917 1.84181 1.93882 1.91662 1.90966 1.91684 1.27329 -0.87307 -2.91714 1.27289 -0.87315 -2.91745 0.00018 3.14140 -1.06475 -3.14118 1.06550 -1.53073 2.61281 0.60893 1.61239 -0.52727 -2.53114 -1.52554 2.61826 0.61374 1.61454 -0.52484 -2.52937 2.95823 -0.18672 -0.18179 2.95645 -3.13325 -3.12282 0.02423 -3.12639 0.01751 3.14101 -0.00160 -0.00042 3.14015 1.24559 -2.88212 -0.78711 -2.89911 -0.74364 1.35137 -0.87552 1.27995 -2.90822 1.24372 -2.88473 -0.78897 -2.90178 -0.74704 1.34872 -0.87815 1.27659 -2.91084 3.13209 -0.03419 -0.00628 3.11063 -3.14032 -0.02532 -0.00194 3.11306 0.00963 3.13723 -3.10780 0.01980 0.00700 3.13328 -3.10848 0.01780 -3.14107 -0.00449 0.01416 -3.13244 3.13227 -0.00378 0.00561 -3.13044 -3.14054 0.00217 -0.00109 -3.14157 3.13911 -0.00185 -0.00009 -3.14106 -3.14041 0.00002 0.00159 -3.14117 -0.00150 3.14107 3.13974 -0.00088 -3.14089 0.00038 -0.00031 3.14096 0.00079 -3.14048 -3.14145 0.00047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000024 0.009091 0.001997 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.035975e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 18 18 19 19 20 21 22 22 23 24 24 24 11 37 12 38 19 24 8 9 10 6 17 18 21 42 43 11 25 26 12 27 28 13 14 29 30 31 32 15 33 16 34 17 35 17 36 20 22 20 21 39 23 23 40 41 44 45 46 1.4767 0.991 1.477 0.991 1.4139 1.4619 1.4725 1.4724 1.403 1.319 1.4203 1.4216 1.3875 1.015 1.017 1.5453 1.1055 1.1065 1.5452 1.1056 1.1067 1.4339 1.4379 1.1119 1.1015 1.1118 1.1015 1.4025 1.0935 1.3993 1.0943 1.4213 1.0955 1.4265 1.0947 1.4269 1.4239 1.3999 1.434 1.0941 1.4237 1.4035 1.0938 1.0972 1.1073 1.1002 1.1074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 11 12 19 8 8 9 6 5 21 21 42 4 4 4 11 11 25 4 4 4 12 12 27 4 4 13 1 1 1 8 8 29 2 2 2 9 9 31 10 10 15 10 10 16 13 13 17 14 14 17 5 5 15 6 6 20 3 3 20 18 18 19 7 7 19 18 18 23 21 21 22 3 3 3 44 44 45 1 2 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 37 38 24 9 10 10 17 18 42 43 43 11 25 26 25 26 26 12 27 28 27 28 28 13 14 14 8 29 30 29 30 30 9 31 32 31 32 32 15 33 33 16 34 34 17 35 35 17 36 36 15 16 16 20 22 22 20 21 21 19 39 39 19 23 23 23 40 40 22 41 41 44 45 46 45 46 46 108.5427 108.5171 117.0295 117.4026 121.3961 121.2012 114.6757 114.7614 121.1829 118.7705 120.0465 114.2279 109.1288 107.9662 109.2542 109.9068 106.031 114.2028 109.1016 108.0399 109.2702 109.8636 106.0394 121.5266 121.3247 117.1484 112.3486 110.6375 104.6604 109.699 110.4779 108.8762 112.2931 110.6216 104.6778 109.7234 110.4972 108.8878 120.9542 120.5918 118.4395 121.4962 120.1634 118.3238 121.5201 120.5943 117.881 120.9006 120.8298 118.264 116.1979 125.8236 117.9779 115.1174 125.6453 119.2371 125.6272 113.4453 120.9274 120.2749 117.4128 122.3123 118.6902 123.1013 118.2084 120.197 118.4452 121.3578 121.1551 118.7197 120.1252 111.1166 105.5303 111.084 109.8166 109.4057 109.8241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 37 37 37 38 38 38 24 24 19 19 19 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 17 6 6 5 5 42 42 43 43 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 14 14 4 4 13 13 10 10 33 33 10 10 34 34 13 13 35 35 14 14 36 36 6 6 22 22 6 6 20 20 3 3 21 21 3 3 20 20 7 7 19 19 18 18 40 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 11 11 11 12 12 12 19 19 24 24 24 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 6 17 17 18 18 21 21 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 22 22 22 22 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 8 29 30 9 31 32 20 21 44 45 46 11 25 26 11 25 26 12 27 28 12 27 28 13 14 13 14 18 15 16 20 22 19 23 19 23 1 29 30 1 29 30 1 29 30 2 31 32 2 31 32 2 31 32 15 33 15 33 16 34 16 34 17 35 17 35 17 36 17 36 5 16 5 16 5 15 5 15 19 39 19 39 23 40 23 40 18 39 18 39 7 23 7 23 22 41 22 41 21 41 21 73.072 -49.9037 -167.0246 73.0556 -49.9002 -167.0367 0.0108 179.9793 -60.9891 -179.9694 61.0587 -87.7009 149.6955 34.8766 92.3745 -30.2291 -145.048 -87.4318 149.9818 35.1279 92.4929 -30.0935 -144.9475 169.5195 -10.6637 -10.4022 169.4146 -179.5366 -178.9036 1.3973 -179.0457 1.1034 179.9822 -0.0752 0.0632 180.0058 71.3345 -165.1637 -45.1293 -166.1301 -42.6284 77.406 -50.1792 73.3225 -166.6431 71.1801 -165.3599 -45.2834 -166.3254 -42.8655 77.211 -50.3796 73.0804 -166.8432 179.447 -1.9595 -0.3771 178.2164 -179.909 -1.4167 -0.0845 178.4078 0.5441 179.749 -178.079 1.126 0.39 179.5119 -178.1292 0.9927 -179.9572 -0.2334 0.8171 -179.4591 179.4635 -0.2309 0.3195 -179.3748 -179.9304 0.1038 -0.0693 -180.035 179.8372 -0.135 -0.0081 -179.9803 -179.9266 0.0374 0.1071 -179.9289 -0.0908 179.9638 179.8794 -0.0661 -179.955 0.0117 -0.0121 179.9546 0.0486 -179.9177 -179.9801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.2068999999998 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4.227711 3.598721 0.000000 12.234698 12.682998 1.413931 10.112197 4.757408 3.703642 2.427278 10.686334 11.174999 8.747306 11.075307 11.829649 8.437116 7.782746 7.169114 6.395466 5.993959 2.451499 0.000000 10.859421 11.353407 2.502978 8.747437 3.585126 2.403973 3.714359 9.291547 9.848085 7.396212 9.685114 10.531432 7.172346 6.393954 5.964946 5.013083 4.710412 1.426901 1.399896 0.000000 12.936496 13.141802 2.380961 10.665147 5.033931 4.273965 1.387453 11.396699 11.595245 9.268688 11.857312 12.182203 8.744734 8.476428 7.390497 7.078166 6.406133 2.856273 1.433995 2.465667 0.000000 10.943775 10.903155 4.237047 8.504236 2.804249 2.531377 3.746880 9.396627 9.310563 7.102380 9.960837 9.859382 6.414252 6.528572 5.028144 5.179418 4.224299 1.423928 2.828339 2.459347 2.462572 0.000000 12.312281 12.286168 3.693000 9.906292 4.204660 3.789494 2.471760 10.780689 10.708814 8.504068 11.319419 11.240566 7.807779 7.896312 6.415939 6.529055 5.623877 2.451048 2.452227 2.826956 1.423729 1.403472 0.000000 12.791793 13.660629 1.461863 11.024073 6.397406 5.120053 4.125210 11.294956 12.266542 9.768198 11.520387 13.001471 9.791273 8.559595 8.697315 7.294319 7.349661 4.324644 2.452531 2.898387 3.724123 5.145823 4.902184 0.000000 3.439505 3.889485 11.000509 2.111219 6.288443 6.652063 12.264478 1.105491 3.386686 2.635546 2.176427 4.021163 4.005611 2.590705 4.950111 3.899416 4.939604 8.064099 10.103546 8.708383 10.891698 9.012031 10.368812 10.577195 0.000000 2.701131 2.542535 12.616323 2.097063 7.505708 8.070569 13.717568 1.106472 2.601271 3.329184 2.185568 3.026219 4.487496 3.922193 5.728491 5.298195 6.097500 9.483225 11.646297 10.255927 12.333587 10.296324 11.685033 12.264889 1.766912 0.000000 3.899846 3.439720 12.099485 2.110922 6.208035 7.216582 12.557336 3.387565 1.105625 2.630793 4.026357 2.176657 2.584480 4.004245 3.896158 4.952688 4.935939 8.477659 10.886542 9.605702 11.201921 8.860182 10.239641 12.139851 4.206540 3.655863 0.000000 2.552416 2.700936 13.122933 2.098127 7.469605 8.314975 13.848395 2.603942 1.106693 3.328123 3.032239 2.185101 3.918928 4.488646 5.295484 5.730094 6.095186 9.664353 12.001841 10.659118 12.471443 10.222965 11.620403 12.989601 3.657871 2.514049 1.767294 0.000000 2.138793 5.113369 12.200097 3.462517 7.871153 8.114297 13.652367 2.186926 4.362529 4.254586 1.111873 5.369023 5.645514 4.127483 6.624355 5.397060 6.552585 9.510973 11.412798 10.024151 12.297671 10.537489 11.867816 11.631619 2.407709 2.613166 5.103480 4.009528 0.000000 2.053658 5.257973 11.190106 2.709025 6.590602 6.931707 12.445246 2.189166 3.656662 3.178281 1.101532 5.002243 4.439267 3.103237 5.326750 4.287842 5.296229 8.307488 10.307728 8.935050 11.088064 9.238620 10.573906 10.767436 2.636772 3.092013 4.056924 3.470489 1.800587 0.000000 5.119363 2.138796 13.745296 3.462667 7.790804 8.854666 14.103656 4.359753 2.187119 4.253342 5.369909 1.111815 4.130549 5.647918 5.409896 6.635988 6.562805 10.084182 12.510157 11.248858 12.763442 10.378963 11.739675 13.812775 5.098709 4.002647 2.409598 2.611229 6.265548 5.810761 0.000000 5.262907 2.054089 12.337622 2.709692 6.534773 7.522358 12.798217 3.654549 2.189287 3.177465 5.002440 1.101471 3.107865 4.442489 4.302682 5.341359 5.310341 8.761306 11.138175 9.870103 11.453659 9.140329 10.502174 12.371657 4.052362 3.466105 2.635865 3.092140 5.809430 5.389381 1.800620 0.000000 5.503580 4.326854 10.598406 2.736122 4.562536 5.709489 10.851929 4.191497 2.598389 2.201787 5.145464 2.977016 1.093540 3.454706 2.150295 3.917340 3.439568 6.871325 9.318738 8.101934 9.514710 7.115082 8.480327 10.787908 4.565218 4.647904 2.055247 3.627868 6.133512 4.985783 3.318661 2.579138 0.000000 4.318097 5.491296 9.133077 2.728966 4.675946 4.858979 10.445467 2.591346 4.184584 2.201463 2.967953 5.137400 3.452117 1.094331 3.906255 2.146819 3.436857 6.266714 8.247064 6.847515 9.078500 7.305456 8.632841 8.726389 2.052522 3.621756 4.559277 4.642287 3.308721 2.570307 6.126732 4.979555 4.378704 0.000000 7.415856 6.627828 8.551347 4.647153 2.578857 3.888386 8.497751 5.949429 4.973287 3.463798 6.783916 5.375870 2.175167 3.907803 1.095530 3.426264 2.162503 4.766184 7.195352 6.125492 7.201287 4.753163 6.076186 8.969704 5.981460 6.635693 4.393851 5.967590 7.663719 6.329117 5.723069 4.739722 2.481034 5.001445 0.000000 6.613739 7.420070 6.682685 4.647917 2.782529 2.511566 7.984131 4.970667 5.951234 3.470534 5.361470 6.791785 3.919039 2.174100 3.427283 1.094712 2.170809 3.865369 5.767359 4.367785 6.627779 5.036997 6.290461 6.388662 4.395915 5.968223 5.982098 6.634410 5.704757 4.719911 7.673372 6.342640 5.011755 2.479748 4.319799 0.000000 0.990983 4.270762 13.951265 3.623812 8.983275 9.508536 15.120710 2.793820 3.669114 4.865058 2.023257 4.586174 5.983786 5.382763 7.229889 6.744680 7.590574 10.912970 13.025128 11.638430 13.744665 11.743885 13.122151 13.536665 3.685917 2.594907 4.404072 2.799620 2.339861 2.873567 5.173818 5.408687 6.067780 4.934983 8.114708 7.330398 0.000000 4.269619 0.991042 14.588655 3.620221 8.954340 9.805615 15.319123 3.661258 2.792617 4.861427 4.580499 2.023243 5.382376 5.982010 6.750373 7.233632 7.595303 11.149415 13.478060 12.136444 13.946025 11.692604 13.084362 14.430305 4.393724 2.788800 3.686381 2.593466 5.167814 5.403203 2.339473 2.873756 4.943379 6.054562 7.342097 8.115495 3.900707 0.000000 10.405843 11.118946 2.817310 8.464740 3.865172 2.553666 4.614009 8.846743 9.670267 7.176341 9.166236 10.404229 7.167419 6.025605 6.094795 4.712349 4.730810 2.161138 2.189535 1.094069 3.471415 3.434680 3.920289 2.624167 8.195017 9.821581 9.528389 10.423196 9.401697 8.428293 11.198398 9.788560 8.169300 6.319165 6.440560 3.883968 11.160406 11.884019 0.000000 10.579435 10.316830 5.330777 8.038241 2.510097 2.780118 4.649091 9.059539 8.705270 6.655621 9.690749 9.194918 5.790611 6.294370 4.388382 5.038762 3.863644 2.169697 3.921848 3.442311 3.460156 1.093769 2.182592 6.214441 8.772166 9.915416 8.181872 9.645472 10.359619 9.003973 9.629977 8.472611 6.374012 7.182774 3.928877 5.130955 11.372320 11.094671 4.320944 0.000000 13.006611 12.808579 4.555184 10.536395 4.892442 4.695649 2.716048 11.502885 11.227877 9.144415 12.080567 11.699603 8.313840 8.667203 6.911484 7.336832 6.300889 3.446989 3.444567 3.924095 2.175328 2.172377 1.097180 5.860555 11.148153 12.378354 10.688649 12.160525 12.688293 11.343959 12.114238 10.946110 8.878972 9.470350 6.412773 7.204955 13.819534 13.603220 5.017466 2.523358 0.000000 14.901500 14.962779 3.676857 12.575764 6.879133 6.285044 1.015001 13.387658 13.411979 11.173057 13.871862 13.939982 10.515611 10.476832 9.125430 9.086204 8.290286 4.866392 3.359834 4.556145 2.100851 4.102522 2.709997 5.137263 12.916301 14.307134 12.942262 14.313090 14.352139 13.092247 14.438688 13.180831 11.186513 11.129144 8.766249 8.698590 15.722975 15.774327 5.520111 4.842446 2.527288 0.000000 14.765407 15.109499 2.253892 12.603979 7.054704 6.170040 1.016967 13.243235 13.593893 11.219688 13.639857 14.197978 10.774445 10.328477 9.437720 8.932583 8.391879 4.795313 2.591396 3.986484 2.077854 4.539516 3.374841 3.639843 12.675196 14.193903 13.229329 14.447935 13.995113 12.850424 14.809387 13.464336 11.572031 10.829527 9.277231 8.350357 15.573921 15.920526 4.715235 5.513605 3.724773 1.760149 0.000000 12.116044 13.309764 2.128257 10.544735 6.156141 4.867237 4.649262 10.782453 11.795929 9.320967 10.880236 12.639763 9.417380 8.080088 8.380753 6.857139 7.011217 4.241674 2.767331 2.878299 4.091837 5.194415 5.127655 1.107293 10.112538 11.790917 11.655691 12.455591 10.984148 10.073744 13.452863 12.088028 10.435921 8.194195 8.722722 5.918030 12.888133 14.030391 2.409194 6.216674 6.126872 5.648222 4.265073 0.000000 13.764953 14.703118 2.051554 12.072237 7.494949 6.220142 4.524863 12.293736 13.333345 10.834264 12.482078 14.072628 10.884756 9.601031 9.797312 8.359106 8.446995 5.393129 3.337008 3.972266 4.432039 6.126571 5.728249 1.100244 11.552632 13.259884 13.220855 14.040553 12.543397 11.729408 14.895958 13.443675 11.885402 9.718458 10.065146 7.427532 14.501784 15.471234 3.717962 7.210239 6.606689 5.496848 3.822388 1.806285 0.000000 12.407535 13.060345 2.127905 10.552626 6.150758 4.868260 4.649847 10.763420 11.830655 9.325845 11.080657 12.482366 9.409159 8.096859 8.369648 6.871966 7.009921 4.241641 2.767365 2.879007 4.091851 5.194110 5.127545 1.107361 9.977770 11.686884 11.785537 12.573846 11.150178 10.406829 13.333367 11.817341 10.416456 8.228083 8.700383 5.949331 13.100084 13.856857 2.410928 6.216247 6.126999 5.648630 4.265740 1.807526 1.806423 0.000000 0.6300299 0.0640844 0.0599297 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= 268 268 268 268 268 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 90670 LenC2= 13012 LenP2D= 40079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 3.78D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 263 264 264 264 264 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1103.71247397699 -1103.77419236137 -0.061718384377 -1102.52068516529 1.253507196074 -1104.01017989118 -1.489494725889 -1104.01872666016 -0.008546768976 -1104.07747093004 -0.058744269886 -1104.10967079735 -0.032199867308 -1104.11019403471 -0.000523237361 -1104.11036848348 -0.000174448769 -1104.11041439942 -0.000045915942 -1104.11039707344 0.000017325984 -1104.11037882167 0.000018251772 -1104.11040038366 -0.000021561992 -1104.11040107940 -0.000000695738 -1104.11040110529 -0.000000025890 -1104.11040114646 -0.000000041169 -1104.11040114807 -0.000000001616 -1104.11040114834 -0.000000000269 -1104.11040114836 -0.000000000021 -1104.11040115 19 1.100682961905e+03 -6.464165212749e+03 2.316229289351e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769691. IVT= 264586 IEndB= 264586 NGot= 2818572288 MDV= 1999377018 LenX= 1999377018 LenY= 1999295921 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.21282165e-01 3.97715705e-01 3.89856692e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011840929 0.006787512 -0.029821160 -0.011174784 -0.004138550 0.030682561 -0.026334505 -0.033561714 -0.002937793 0.004604016 -0.000449424 -0.000177641 0.008256315 0.024754826 0.028712638 -0.012760393 -0.025172183 -0.028942560 0.010924335 -0.003252378 0.004037489 -0.008739830 -0.001561074 0.007696237 -0.008687888 0.003675851 -0.007218659 0.036307471 -0.004799182 -0.001586759 0.002889126 -0.016890314 0.010248188 0.006479214 0.015958891 -0.010617118 -0.010328290 0.014103129 -0.007388260 -0.013039308 -0.010489825 0.009164871 0.002310140 0.008352845 -0.004010343 0.000689269 -0.006336281 0.006353269 0.026731626 0.003226278 0.006670197 -0.020980003 -0.004008909 -0.006422713 0.026535474 0.004783716 -0.004421965 0.001794582 -0.006509731 0.003287163 -0.043230558 0.013347006 -0.005275965 -0.001301945 0.009653283 -0.010042973 0.008799448 0.006392343 -0.008333994 -0.002740729 0.003733027 0.016043293 -0.002408370 -0.005775830 0.009838352 0.005977873 0.003867587 -0.000817358 -0.001406886 0.006308043 -0.009518639 0.004796810 -0.005203016 0.000397617 0.002473477 -0.012348205 0.008402311 -0.005186732 0.003969001 -0.000824219 0.004946593 0.011462963 -0.008451059 -0.005951620 -0.002565738 0.001136511 0.005738398 0.001119236 -0.002932247 0.005549583 -0.002920674 0.001980153 -0.004108352 0.003436507 -0.002709469 -0.004741975 -0.002384272 0.002987158 0.015747654 0.003060679 -0.004863616 0.014795289 -0.007056983 0.003744632 0.001061725 -0.004211422 0.003075727 0.004791392 0.002385366 -0.002745495 -0.004042282 0.003864051 -0.002619712 -0.001917761 0.001318172 -0.001157628 -0.002637954 -0.003527418 -0.000016384 0.006899637 0.003068991 0.005940368 -0.003050299 -0.005258755 0.000637553 -0.002488054 0.009792571 0.002817442 0.043230558 0.011239688 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1104.19246816655 -1104.19253141375 -0.000063247199 -1104.19252756139 0.000003852355 -1104.19253259393 -0.000005032534 -1104.19249281081 0.000039783119 -1104.19249246411 0.000000346701 -1104.19249305356 -0.000000589453 -1104.19249334353 -0.000000289971 -1104.19249338542 -0.000000041892 -1104.19249338737 -0.000000001947 -1104.19249338754 -0.000000000175 -1104.19249338759 -0.000000000048 -1104.19249338756 0.000000000030 -1104.19249339 13 1.098885123580e+03 -6.317700188913e+03 2.244343676891e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769691. IVT= 264586 IEndB= 264586 NGot= 2818572288 MDV= 1999377018 LenX= 1999377018 LenY= 1999295921 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.790223 -18.770344 -18.770341 -14.023382 -14.005437 -14.002666 -14.001971 -9.952184 -9.952144 -9.951591 -9.948388 -9.946545 -9.945742 -9.936404 -9.936310 -9.910052 -9.907636 -9.895760 -9.895308 -9.893701 -9.893403 -9.893250 -9.891522 -9.886944 -0.963818 -0.936239 -0.934762 -0.903532 -0.868359 -0.837462 -0.769479 -0.751830 -0.705518 -0.704055 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0.294896 0.298890 0.308535 0.314949 0.316791 0.321512 0.323087 0.325742 0.329939 0.341176 0.345623 0.352418 0.354465 0.359461 0.360449 0.365793 0.375285 0.380131 0.382146 0.387781 0.391100 0.396052 0.400357 0.404285 0.411254 0.412558 0.420452 0.426785 0.430992 0.438164 0.441785 0.444880 0.445443 0.451964 0.454455 0.459286 0.467128 0.472302 0.477110 0.489536 0.500398 0.510443 0.517549 0.521526 0.539275 0.549373 0.568717 0.594439 0.615435 0.617093 0.628937 0.631474 0.638909 0.648845 0.653244 0.656360 0.659643 0.663623 0.672288 0.685790 0.697941 0.700340 0.738762 0.751289 0.755679 0.770460 0.772585 0.793596 0.803974 0.805697 0.813025 0.828922 0.845132 0.862586 0.869452 0.878193 0.901860 0.925184 0.944355 0.945824 0.947804 0.952580 0.966232 0.972401 0.986686 0.994717 1.003382 1.021493 1.027751 1.048722 1.050679 1.054689 1.060399 1.066690 1.071886 1.079245 1.080880 1.114845 1.135361 1.142001 1.149899 1.153382 1.173410 1.187799 1.200934 1.215285 1.232741 1.251042 1.284982 1.313890 1.329633 1.376653 1.436649 1.441563 1.480574 1.491223 1.504209 1.557739 1.595503 1.637331 1.673099 1.804064 22.276687 22.304186 22.468983 22.482789 22.517422 22.570427 22.584413 22.587389 22.597407 22.605822 22.640997 22.645861 22.671728 22.722146 22.742682 22.794361 22.796455 31.494334 31.523741 31.564263 31.629544 41.461745 41.465604 41.564126 29.116892 29.119203 29.119204 22.046920 22.046752 22.045867 22.045650 15.959904 15.959957 15.955871 15.958455 15.956227 15.957382 15.957318 15.957435 15.954605 15.954510 15.954493 15.955085 15.954584 15.953482 15.954412 15.954317 15.954757 2.521315 2.509631 2.550594 2.070780 1.856177 1.897057 1.598390 1.599077 1.752736 1.521796 1.688639 1.689935 1.622133 1.701215 1.708279 1.744543 1.570919 1.663341 1.436758 1.458161 1.636850 1.559083 1.239414 1.402883 1.411630 1.421500 1.678320 1.433456 1.612075 1.232655 1.289235 1.163610 1.410628 1.444609 1.438546 1.320200 1.302437 1.368722 1.386023 1.408744 1.414245 1.199728 1.406922 1.273702 1.271104 1.223353 1.571767 1.262889 1.474802 1.624121 2.042008 2.070414 1.943825 1.716270 1.507096 1.548469 1.772332 2.245961 1.786713 1.161960 1.492171 1.696345 1.954749 1.666238 1.797674 1.367739 1.514113 1.683005 1.410996 1.719332 1.690841 1.811467 1.447615 1.458737 1.435712 1.598805 1.220708 1.292044 1.626567 1.520590 1.327708 1.550961 1.249193 1.566935 1.549220 1.656460 1.704531 1.257243 1.246440 1.393481 1.479498 1.396239 1.152665 1.642832 1.542318 1.779946 1.610328 1.623564 1.617667 1.422277 1.491961 1.343463 1.509368 1.420450 1.946582 1.147475 1.185578 1.527985 1.358259 1.639434 1.404558 1.743640 1.358109 1.347627 2.159033 2.137472 1.424049 1.249696 1.663012 2.099899 1.890587 1.661181 1.700702 1.694483 1.619063 1.584960 2.214926 1.535553 1.471723 1.494431 2.200178 1.717501 2.098911 1.897433 1.902734 1.937062 2.223276 1.726055 1.633412 1.847787 2.177089 1.917033 1.965934 2.268541 1.660049 2.144719 2.156125 1.741086 1.831465 2.038889 2.301391 1.968262 2.193935 2.369246 1.715615 2.062147 1.826918 2.079886 1.704562 1.986837 2.163608 2.473494 2.648930 2.429915 2.322346 2.767239 2.644653 2.575591 2.404498 2.430525 2.244902 2.065121 2.632263 2.825352 2.099675 2.205249 2.351071 2.241525 2.274551 2.432465 2.582439 2.604043 2.786214 2.752516 2.711609 2.858897 3.158712 2.807773 2.779225 2.722099 2.965659 2.861829 2.971333 2.916291 2.797911 2.661245 2.717343 2.825926 2.785137 2.721122 2.881425 2.832895 2.800065 2.833462 2.499466 2.855691 2.838569 2.781411 2.847185 2.890821 2.784123 2.879607 2.882138 2.821296 2.769707 2.732157 2.767459 2.814830 2.770402 2.729130 2.735659 2.673693 2.738948 2.757245 2.837011 2.782170 3.319430 3.059287 3.392852 3.170062 3.652957 4.208823 4.195201 4.653861 4.623945 5.394458 57.412694 57.412653 57.408526 57.406569 57.390203 57.412343 57.392036 57.404711 57.400570 57.408318 57.386928 57.390925 57.393553 57.398789 57.400070 57.382591 57.383333 80.075052 80.087001 80.071894 80.040985 105.852759 105.851805 105.840921 1.098885123580D+03 PT10911.800S 2017-07-23T12:28:46.000+02:00 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 O O O N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.395725 -0.396489 -0.291637 -0.139313 -0.087957 -0.089039 -0.701725 -0.487855 -0.488603 0.549124 -0.341970 -0.341162 -0.365193 -0.365833 -0.433945 -0.434306 0.360566 0.424726 0.259483 -0.573179 0.321082 -0.427319 -0.386936 -0.537675 0.219793 0.209549 0.220123 0.209888 0.194008 0.259897 0.194123 0.257542 0.236660 0.237184 0.234643 0.234236 0.328437 0.329088 0.253697 0.235270 0.225302 0.300315 0.314630 0.226498 0.233079 0.216916 0.00000 -14.00267 -14.00197 -9.95218 -9.95214 -9.95159 -9.94839 -9.94655 -9.94574 -9.93640 -9.93631 -9.91005 -9.90764 -9.89576 -9.89531 -9.89370 -9.89340 -9.89325 -9.89152 -9.88694 -0.96382 -0.93624 -0.93476 -0.90353 -0.86836 -0.83746 -0.76948 -0.75183 -0.70552 -0.70405 -0.67575 -0.67121 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0.37529 0.38013 0.38215 0.38778 0.39110 0.39605 0.40036 0.40429 0.41125 0.41256 0.42045 0.42679 0.43099 0.43816 0.44179 0.44488 0.44544 0.45196 0.45446 0.45929 0.46713 0.47230 0.47711 0.48954 0.50040 0.51044 0.51755 0.52153 0.53927 0.54937 0.56872 0.59444 0.61544 0.61709 0.62894 0.63147 0.63891 0.64885 0.65324 0.65636 0.65964 0.66362 0.67229 0.68579 0.69794 0.70034 0.73876 0.75129 0.75568 0.77046 0.77259 0.79360 0.80397 0.80570 0.81303 0.82892 0.84513 0.86259 0.86945 0.87819 0.90186 0.92518 0.94435 0.94582 0.94780 0.95258 0.96623 0.97240 0.98669 0.99472 1.00338 1.02149 1.02775 1.04872 1.05068 1.05469 1.06040 1.06669 1.07189 1.07925 1.08088 1.11484 1.13536 1.14200 1.14990 1.15338 1.17341 1.18780 1.20093 1.21528 1.23274 1.25104 1.28498 1.31389 1.32963 1.37665 1.43665 1.44156 1.48057 1.49122 1.50421 1.55774 1.59550 1.63733 1.67310 1.80406 22.27669 22.30419 22.46898 22.48279 22.51742 22.57043 22.58441 22.58739 22.59741 22.60582 22.64100 22.64586 22.67173 22.72215 22.74268 22.79436 22.79645 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6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13238 0.85948 0.94808 0.91062 0.95730 1.35304 1.11877 0.20111 0.54660 0.40877 1.13238 0.85948 0.94809 0.91073 1.01684 1.30196 1.11020 0.24924 0.50021 0.40709 1.13229 0.85943 0.93867 0.90621 1.14836 1.06852 1.21971 0.38699 0.25833 0.39714 1.15910 0.83117 0.80790 0.72569 0.94122 1.05335 1.09661 0.03263 0.23001 0.26723 1.15992 0.83003 0.89732 0.84404 0.92126 1.03408 0.89527 0.05388 0.22503 0.26186 1.15991 0.83003 0.89672 0.84616 0.92165 1.03203 0.89715 0.05806 0.22856 0.26349 1.15902 0.83141 0.81239 0.75433 0.95476 1.05447 1.14733 0.19814 0.30510 0.45603 1.17430 0.81420 0.73383 0.63797 0.94179 0.83324 0.87069 0.24882 0.06149 0.13169 1.17430 0.81420 0.73377 0.63818 0.88118 0.88106 0.88336 0.18165 0.11899 0.14069 1.17443 0.81409 0.76824 0.31850 0.83215 0.90231 0.82646 -0.10276 -0.09938 0.11068 1.17444 0.81425 0.74587 0.60342 0.81014 0.90636 0.85818 0.15099 0.11147 0.14541 1.17444 0.81426 0.74584 0.60350 0.85657 0.89357 0.82452 0.18146 0.10599 0.12043 1.17430 0.81412 0.74474 0.52667 0.92699 0.87697 0.83598 0.08735 0.12562 0.23764 1.17432 0.81407 0.74542 0.53780 0.91489 0.88821 0.83125 0.02517 0.15775 0.24620 1.17441 0.81398 0.75426 0.56546 0.92299 0.89354 0.78674 0.07016 0.17999 0.21792 1.17438 0.81401 0.75230 0.55905 0.93394 0.88931 0.78678 0.06255 0.14973 0.20450 1.17436 0.81405 0.76602 0.34927 0.85401 0.89573 0.84274 -0.00421 0.00569 0.14971 1.17436 0.81400 0.76442 0.35796 0.85002 0.88993 0.84822 -0.00368 0.00142 0.13529 1.17437 0.81400 0.76695 0.30326 0.87228 0.83502 0.84828 0.03296 -0.00874 0.13099 1.17431 0.81403 0.74648 0.55533 0.90573 0.89933 0.83355 0.08890 0.21176 0.25236 1.17438 0.81404 0.76638 0.33274 0.83872 0.89589 0.83752 -0.04952 -0.02508 0.10319 1.17436 0.81409 0.75182 0.54369 0.92765 0.88144 0.80743 0.03843 0.16255 0.20408 1.17432 0.81414 0.74436 0.53575 0.91467 0.88162 0.83736 0.07025 0.15004 0.22348 1.17435 0.81431 0.74823 0.68564 0.95850 0.77951 0.89499 0.20905 0.10463 0.15854 0.51291 0.26450 0.51031 0.23001 0.51270 0.26451 0.51033 0.23032 0.51387 0.29167 0.51457 0.23864 0.51387 0.29138 0.51454 0.23872 0.51875 0.26076 0.51865 0.26348 0.51304 0.24526 0.51051 0.22327 0.49155 0.17558 0.49153 0.17559 0.51130 0.23226 0.50997 0.21999 0.51470 0.26818 0.49550 0.20052 0.48653 0.17519 0.51147 0.26296 0.51354 0.24967 0.51143 0.26286 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 O O O N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.436153 -0.436240 -0.315651 -0.144914 -0.122689 -0.133759 -0.672977 -0.448022 -0.447381 0.455274 -0.320541 -0.320582 -0.350387 -0.335068 -0.379444 -0.326565 0.152645 0.168045 0.230622 -0.481782 0.311737 -0.305555 -0.345997 -0.527756 0.222597 0.259676 0.222784 0.259356 0.194465 0.246789 0.194751 0.246743 0.220488 0.217876 0.241698 0.266224 0.332874 0.332879 0.256442 0.270040 0.217118 0.303983 0.338277 0.225578 0.236790 0.225710 0.00000 6.56223770e-01 -5.59024808e-01 3.00347402e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6680 -1.4209 0.7634 2.3203 -68.3673 -130.8794 -146.8546 -2.0051 -2.3840 -20.4198 46.9998 -15.5123 -31.4875 -2.0051 -2.3840 -20.4198 12.4245 -43.6503 -13.7921 -48.5114 -10.7463 -16.2146 -44.6459 -19.6863 -0.4444 -21.7430 -13638.7460 -1759.7547 -642.4363 -370.0361 186.7811 219.5658 106.3847 136.8806 191.2455 -3167.5727 -3541.2565 -395.2485 -644.0887 99.3823 99.5677 0 -1104.1924934 3.675E-9 4.024E-5 34.9432338,-11.5330211,-23.4102127,-1.49073,-1.7724726,-15.181591 C01 [X(C17H22N4O3)] 0.6562238 -0.5590248 0.3003474 @ -0.000010417 -0.000059155 -0.000007392 0.000020249 0.000054030 0.000017977 -0.000022502 -0.000016146 -0.000031728 0.000156869 -0.000012868 -0.000002512 0.000024450 -0.000073797 0.000061672 -0.000026040 0.000122225 -0.000039321 -0.000018392 0.000008299 0.000027989 -0.000032334 -0.000038417 -0.000029120 -0.000049146 0.000051151 0.000001281 -0.000180548 0.000032566 0.000011425 -0.000001255 0.000056656 0.000022480 -0.000016833 -0.000028480 -0.000030662 0.000084614 -0.000072074 0.000020133 0.000093596 0.000005537 0.000007296 -0.000149032 -0.000004961 -0.000005131 -0.000118691 0.000046924 -0.000025229 0.000042312 0.000004996 -0.000018188 0.000016098 -0.000050172 -0.000001053 0.000074534 0.000019771 0.000001900 -0.000004232 -0.000054678 0.000005847 -0.000021983 0.000035106 -0.000016357 0.000068694 -0.000023321 0.000045595 -0.000064889 0.000017785 -0.000039863 0.000041156 0.000010161 0.000075136 0.000014573 -0.000005050 -0.000005860 0.000027150 0.000010600 0.000016279 -0.000001217 -0.000002077 0.000018955 0.000019692 -0.000020437 -0.000003859 -0.000000063 -0.000017398 0.000001905 0.000000875 0.000005460 -0.000004465 -0.000003866 0.000020485 0.000002627 -0.000000370 -0.000005416 0.000008757 0.000006651 0.000009111 -0.000012832 -0.000031975 -0.000006956 -0.000020566 0.000045317 -0.000002465 -0.000008449 0.000025955 -0.000000754 0.000004168 -0.000000972 0.000035756 0.000012856 -0.000009919 -0.000035046 -0.000015199 -0.000010574 0.000014260 0.000019492 -0.000008531 -0.000008239 -0.000010193 0.000003003 -0.000001786 0.000009542 0.000018182 -0.000003620 0.000004586 0.000026931 -0.000010809 -0.000023653 -0.000007692 -0.000005329 -0.000033437 -0.000006715 0.000004989 0.000008584 -0.000012714 -0.000006420 -0.000021414 308.2068999999998 AuxInfo=1/0/N:24,15,16,22,13,14,23,8,9,11,12,20,17,18,10,21,19,7,5,6,4,1,2,3/E:(2,3)(5,6)(8,9)(10,11)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2/rA:46OOONN2N2NCCC3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s4;s4;s4;s1s8;s2s9;s10;s10;s13;s14;s5s15s16;s6;s3;s18s19;s7s19;s18;s21s22;s3;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s15;s16;s1;s2;s20;s22;s23;s7;s7;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000147959 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C17H22N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.2068999999998 0 1 AuxInfo=1/0/N:24,15,16,22,13,14,23,8,9,11,12,20,17,18,10,21,19,7,5,6,4,1,2,3/E:(2,3)(5,6)(8,9)(10,11)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2/rA:46OOONN2N2NCCC3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s4;s4;s4;s1s8;s2s9;s10;s10;s13;s14;s5s15s16;s6;s3;s18s19;s7s19;s18;s21s22;s3;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s15;s16;s1;s2;s20;s22;s23;s7;s7;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16992.inp" -scrdir="/scratch/" chk=000147959-Freq.chk nprocshared=8 mem=21GB #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 000147959 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000177 0.000053 0.081004 0.024882 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.831149e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1870.2788938429 284 664 284 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2068999999998 AuxInfo=1/0/N:24,15,16,22,13,14,23,8,9,11,12,20,17,18,10,21,19,7,5,6,4,1,2,3/E:(2,3)(5,6)(8,9)(10,11)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2/rA:46OOONN2N2NCCC3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s4;s4;s4;s1s8;s2s9;s10;s10;s13;s14;s5s15s16;s6;s3;s18s19;s7s19;s18;s21s22;s3;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s15;s16;s1;s2;s20;s22;s23;s7;s7;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.496745 0.000000 13.172966 13.796766 0.000000 3.137638 3.134790 11.196594 0.000000 8.215347 8.190300 6.058471 5.702493 0.000000 8.736600 9.037666 4.906950 6.434516 1.318984 0.000000 14.306216 14.508545 2.663845 12.051500 6.406687 5.658964 0.000000 2.510825 3.315276 11.648148 1.472505 6.611357 7.123193 12.780798 0.000000 3.322580 2.510170 12.333334 1.472445 6.565657 7.472419 12.969686 2.516373 0.000000 4.236932 4.234001 9.865999 1.402956 4.299883 5.055161 10.654277 2.507785 2.505337 0.000000 1.476737 4.505128 11.963257 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4.227711 3.598721 0.000000 12.234697 12.682997 1.413930 10.112197 4.757408 3.703642 2.427278 10.686334 11.174999 8.747306 11.075307 11.829649 8.437115 7.782746 7.169114 6.395465 5.993959 2.451498 0.000000 10.859420 11.353407 2.502977 8.747437 3.585126 2.403973 3.714359 9.291548 9.848085 7.396212 9.685114 10.531432 7.172345 6.393953 5.964946 5.013082 4.710412 1.426901 1.399896 0.000000 12.936496 13.141802 2.380960 10.665147 5.033932 4.273966 1.387452 11.396700 11.595245 9.268688 11.857312 12.182203 8.744734 8.476427 7.390498 7.078166 6.406133 2.856273 1.433995 2.465667 0.000000 10.943774 10.903155 4.237046 8.504236 2.804248 2.531377 3.746880 9.396627 9.310563 7.102380 9.960837 9.859382 6.414251 6.528572 5.028144 5.179417 4.224299 1.423928 2.828339 2.459347 2.462573 0.000000 12.312280 12.286167 3.693000 9.906291 4.204660 3.789493 2.471761 10.780689 10.708814 8.504067 11.319419 11.240565 7.807778 7.896312 6.415939 6.529054 5.623877 2.451048 2.452227 2.826956 1.423730 1.403472 0.000000 12.791793 13.660628 1.461863 11.024073 6.397406 5.120052 4.125210 11.294956 12.266542 9.768198 11.520386 13.001471 9.791272 8.559594 8.697316 7.294319 7.349660 4.324643 2.452531 2.898387 3.724123 5.145823 4.902185 0.000000 3.439505 3.889484 11.000509 2.111219 6.288444 6.652063 12.264478 1.105491 3.386686 2.635547 2.176428 4.021163 4.005611 2.590706 4.950111 3.899417 4.939605 8.064099 10.103547 8.708384 10.891699 9.012031 10.368812 10.577195 0.000000 2.701131 2.542535 12.616322 2.097063 7.505707 8.070569 13.717567 1.106471 2.601271 3.329184 2.185568 3.026219 4.487496 3.922193 5.728490 5.298195 6.097500 9.483225 11.646297 10.255927 12.333587 10.296323 11.685032 12.264888 1.766911 0.000000 3.899846 3.439720 12.099485 2.110922 6.208035 7.216582 12.557336 3.387565 1.105624 2.630793 4.026358 2.176657 2.584481 4.004245 3.896158 4.952689 4.935939 8.477660 10.886542 9.605702 11.201922 8.860183 10.239641 12.139851 4.206540 3.655863 0.000000 2.552416 2.700936 13.122933 2.098127 7.469606 8.314975 13.848396 2.603942 1.106694 3.328124 3.032239 2.185101 3.918929 4.488647 5.295484 5.730094 6.095186 9.664354 12.001841 10.659118 12.471444 10.222965 11.620403 12.989601 3.657871 2.514049 1.767294 0.000000 2.138793 5.113369 12.200097 3.462518 7.871153 8.114297 13.652367 2.186926 4.362530 4.254586 1.111873 5.369024 5.645515 4.127484 6.624355 5.397060 6.552585 9.510973 11.412797 10.024150 12.297671 10.537488 11.867816 11.631619 2.407709 2.613166 5.103480 4.009528 0.000000 2.053658 5.257973 11.190105 2.709025 6.590602 6.931707 12.445245 2.189166 3.656662 3.178282 1.101532 5.002243 4.439267 3.103237 5.326749 4.287843 5.296229 8.307488 10.307727 8.935050 11.088064 9.238620 10.573905 10.767436 2.636772 3.092013 4.056924 3.470490 1.800587 0.000000 5.119363 2.138796 13.745296 3.462667 7.790804 8.854666 14.103655 4.359753 2.187119 4.253342 5.369909 1.111814 4.130549 5.647918 5.409895 6.635988 6.562805 10.084182 12.510157 11.248858 12.763442 10.378962 11.739675 13.812775 5.098709 4.002647 2.409598 2.611229 6.265548 5.810762 0.000000 5.262907 2.054089 12.337622 2.709692 6.534773 7.522359 12.798218 3.654549 2.189287 3.177465 5.002440 1.101470 3.107866 4.442489 4.302681 5.341359 5.310342 8.761307 11.138175 9.870104 11.453660 9.140329 10.502174 12.371657 4.052362 3.466104 2.635866 3.092140 5.809430 5.389381 1.800620 0.000000 5.503579 4.326854 10.598406 2.736121 4.562536 5.709489 10.851929 4.191496 2.598388 2.201787 5.145463 2.977015 1.093540 3.454705 2.150295 3.917340 3.439568 6.871326 9.318738 8.101934 9.514711 7.115082 8.480327 10.787908 4.565217 4.647903 2.055247 3.627868 6.133511 4.985782 3.318661 2.579138 0.000000 4.318098 5.491297 9.133076 2.728966 4.675946 4.858979 10.445466 2.591347 4.184585 2.201463 2.967953 5.137401 3.452117 1.094332 3.906255 2.146820 3.436857 6.266714 8.247064 6.847515 9.078500 7.305456 8.632840 8.726388 2.052523 3.621756 4.559278 4.642288 3.308721 2.570308 6.126733 4.979556 4.378704 0.000000 7.415855 6.627828 8.551346 4.647152 2.578857 3.888386 8.497751 5.949429 4.973287 3.463798 6.783916 5.375869 2.175167 3.907802 1.095530 3.426264 2.162503 4.766185 7.195352 6.125493 7.201288 4.753163 6.076186 8.969704 5.981460 6.635692 4.393851 5.967590 7.663719 6.329117 5.723068 4.739722 2.481034 5.001446 0.000000 6.613739 7.420071 6.682685 4.647918 2.782529 2.511566 7.984130 4.970667 5.951235 3.470534 5.361470 6.791786 3.919039 2.174100 3.427283 1.094712 2.170809 3.865369 5.767358 4.367785 6.627779 5.036996 6.290461 6.388662 4.395916 5.968223 5.982098 6.634411 5.704757 4.719911 7.673372 6.342640 5.011755 2.479748 4.319799 0.000000 0.990983 4.270762 13.951264 3.623812 8.983275 9.508535 15.120709 2.793819 3.669113 4.865058 2.023257 4.586173 5.983786 5.382763 7.229888 6.744680 7.590574 10.912970 13.025127 11.638430 13.744665 11.743884 13.122150 13.536665 3.685916 2.594908 4.404071 2.799620 2.339861 2.873567 5.173818 5.408687 6.067779 4.934982 8.114707 7.330398 0.000000 4.269619 0.991041 14.588654 3.620220 8.954340 9.805615 15.319122 3.661258 2.792617 4.861427 4.580498 2.023243 5.382376 5.982010 6.750373 7.233632 7.595303 11.149415 13.478060 12.136444 13.946025 11.692604 13.084362 14.430304 4.393723 2.788800 3.686381 2.593466 5.167814 5.403203 2.339473 2.873755 4.943378 6.054562 7.342097 8.115495 3.900706 0.000000 10.405843 11.118946 2.817310 8.464740 3.865172 2.553666 4.614009 8.846743 9.670267 7.176341 9.166236 10.404230 7.167419 6.025605 6.094796 4.712349 4.730810 2.161138 2.189534 1.094068 3.471415 3.434680 3.920289 2.624166 8.195017 9.821581 9.528389 10.423197 9.401697 8.428293 11.198398 9.788560 8.169300 6.319165 6.440560 3.883968 11.160406 11.884019 0.000000 10.579435 10.316830 5.330777 8.038241 2.510097 2.780118 4.649091 9.059539 8.705270 6.655621 9.690750 9.194918 5.790611 6.294369 4.388383 5.038761 3.863644 2.169697 3.921848 3.442311 3.460157 1.093769 2.182592 6.214442 8.772167 9.915416 8.181873 9.645473 10.359619 9.003973 9.629977 8.472612 6.374013 7.182774 3.928877 5.130955 11.372320 11.094671 4.320944 0.000000 13.006611 12.808579 4.555184 10.536395 4.892441 4.695648 2.716049 11.502885 11.227877 9.144415 12.080567 11.699602 8.313839 8.667202 6.911485 7.336832 6.300889 3.446989 3.444567 3.924095 2.175329 2.172378 1.097180 5.860555 11.148153 12.378353 10.688650 12.160525 12.688293 11.343959 12.114238 10.946111 8.878972 9.470350 6.412773 7.204955 13.819533 13.603220 5.017466 2.523357 0.000000 14.901499 14.962779 3.676858 12.575764 6.879133 6.285044 1.015002 13.387659 13.411979 11.173057 13.871862 13.939982 10.515610 10.476832 9.125430 9.086203 8.290286 4.866391 3.359835 4.556145 2.100851 4.102522 2.709997 5.137264 12.916302 14.307133 12.942262 14.313091 14.352139 13.092247 14.438687 13.180831 11.186513 11.129144 8.766249 8.698590 15.722974 15.774327 5.520111 4.842445 2.527288 0.000000 14.765406 15.109498 2.253892 12.603979 7.054703 6.170040 1.016967 13.243235 13.593893 11.219687 13.639856 14.197977 10.774444 10.328476 9.437720 8.932582 8.391879 4.795313 2.591395 3.986484 2.077853 4.539516 3.374841 3.639843 12.675196 14.193902 13.229329 14.447935 13.995112 12.850423 14.809386 13.464336 11.572030 10.829526 9.277230 8.350357 15.573920 15.920526 4.715234 5.513605 3.724773 1.760149 0.000000 12.116044 13.309763 2.128257 10.544735 6.156141 4.867237 4.649261 10.782453 11.795929 9.320967 10.880236 12.639763 9.417380 8.080088 8.380753 6.857139 7.011216 4.241674 2.767331 2.878299 4.091837 5.194415 5.127655 1.107293 10.112539 11.790917 11.655692 12.455592 10.984148 10.073744 13.452863 12.088029 10.435921 8.194195 8.722722 5.918030 12.888132 14.030391 2.409194 6.216674 6.126872 5.648222 4.265073 0.000000 13.764953 14.703118 2.051555 12.072237 7.494948 6.220142 4.524863 12.293736 13.333345 10.834263 12.482078 14.072628 10.884755 9.601031 9.797312 8.359105 8.446995 5.393129 3.337008 3.972266 4.432039 6.126571 5.728250 1.100244 11.552632 13.259883 13.220855 14.040553 12.543397 11.729408 14.895957 13.443675 11.885402 9.718457 10.065146 7.427531 14.501784 15.471233 3.717961 7.210239 6.606689 5.496849 3.822388 1.806285 0.000000 12.407535 13.060345 2.127905 10.552626 6.150758 4.868260 4.649847 10.763420 11.830656 9.325845 11.080657 12.482366 9.409159 8.096859 8.369649 6.871966 7.009922 4.241642 2.767365 2.879007 4.091851 5.194110 5.127546 1.107361 9.977770 11.686884 11.785538 12.573846 11.150179 10.406829 13.333368 11.817341 10.416457 8.228083 8.700384 5.949331 13.100084 13.856857 2.410928 6.216248 6.127000 5.648631 4.265740 1.807526 1.806422 0.000000 C17H22N4O3 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 0 308.2068999999998 AuxInfo=1/0/N:24,15,16,22,13,14,23,8,9,11,12,20,17,18,10,21,19,7,5,6,4,1,2,3/E:(2,3)(5,6)(8,9)(10,11)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,20.2/rA:46OOONN2N2NCCC3CCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s4;s4;s4;s1s8;s2s9;s10;s10;s13;s14;s5s15s16;s6;s3;s18s19;s7s19;s18;s21s22;s3;s8;s8;s9;s9;s11;s11;s12;s12;s13;s14;s15;s16;s1;s2;s20;s22;s23;s7;s7;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6300299 0.0640844 0.0599297 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= 17766 NPrTT= 90670 LenC2= 13012 LenP2D= 40079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 3.78D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 263 263 263 263 264 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1103.84014530090 -1103.96595216713 -0.125806866232 -1104.14252860188 -0.176576434749 -1104.15211229738 -0.009583695497 -1104.18013030218 -0.028018004801 -1104.19173975431 -0.011609452131 -1104.19217300746 -0.000433253151 -1104.19231059834 -0.000137590879 -1104.19235267453 -0.000042076192 -1104.19235591168 -0.000003237146 -1104.19249088632 -0.000134974645 -1104.19249064359 0.000000242735 -1104.19249117629 -0.000000532706 -1104.19249127780 -0.000000101511 -1104.19249132264 -0.000000044840 -1104.19249132772 -0.000000005079 -1104.19249132789 -0.000000000169 -1104.19249132790 -0.000000000012 -1104.19249132792 -0.000000000016 -1104.19249133 19 1.098885116021e+03 -6.317700121346e+03 2.244343620154e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830770163. IVT= 265058 IEndB= 265058 NGot= 2818572288 MDV= 1999376546 LenX= 1999376546 LenY= 1999295449 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830518816. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 4.30D+03 6.20D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 1.02D+03 6.30D+00. 138 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 3.53D+00 2.38D-01. 138 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 2.53D-03 3.67D-03. 95 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 3.55D-07 4.90D-05. 10 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 1.85D-11 3.53D-07. 2 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 3.53D-15 5.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 659 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 336.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 668.965 -13.471 220.492 -3.025 21.018 120.926 1442.107 -35.299 418.605 -7.550 58.119 197.221 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3294S 2017-07-23T12:35:49.000+02:00 -18.79023 -18.77036 -18.77034 -14.02339 -14.00544 -14.00266 -14.00197 -9.95218 -9.95214 -9.95160 -9.94839 -9.94654 -9.94574 -9.93639 -9.93631 -9.91005 -9.90764 -9.89576 -9.89531 -9.89370 -9.89340 -9.89325 -9.89152 -9.88695 -0.96382 -0.93624 -0.93476 -0.90353 -0.86836 -0.83746 -0.76948 -0.75183 -0.70552 -0.70405 -0.67575 -0.67121 -0.66528 -0.64504 -0.62384 -0.60001 -0.58689 -0.56157 -0.54661 -0.54003 -0.52180 -0.49750 -0.48475 -0.47541 -0.47354 -0.46755 -0.45354 -0.43734 -0.43029 -0.41886 -0.41193 -0.40915 -0.40851 -0.40443 -0.39163 -0.38520 -0.38395 -0.37538 -0.37269 -0.36711 -0.35696 -0.35419 -0.35352 -0.33950 -0.33906 -0.33377 -0.32862 -0.31538 -0.30544 -0.29431 -0.28635 -0.28580 -0.28448 -0.27602 -0.27227 -0.27148 -0.24364 -0.23384 -0.22128 -0.21706 -0.19946 -0.17265 -0.14971 -0.14568 -0.08078 -0.02677 -0.01653 0.00280 0.02384 0.02897 0.03188 0.03805 0.07288 0.08084 0.08112 0.08734 0.09509 0.10954 0.11153 0.11355 0.12015 0.12082 0.12690 0.12697 0.13226 0.13242 0.14255 0.14849 0.15504 0.15975 0.16225 0.16491 0.17137 0.17441 0.17771 0.17846 0.18467 0.19608 0.20257 0.20497 0.20750 0.20970 0.21579 0.22567 0.23330 0.23444 0.24850 0.24904 0.25904 0.26840 0.27136 0.28008 0.28656 0.29244 0.29490 0.29890 0.30854 0.31491 0.31679 0.32151 0.32309 0.32575 0.32994 0.34115 0.34562 0.35243 0.35447 0.35948 0.36044 0.36578 0.37527 0.38013 0.38215 0.38777 0.39111 0.39606 0.40036 0.40427 0.41128 0.41256 0.42046 0.42677 0.43096 0.43816 0.44179 0.44488 0.44543 0.45196 0.45446 0.45928 0.46715 0.47230 0.47711 0.48953 0.50041 0.51044 0.51757 0.52153 0.53928 0.54938 0.56873 0.59442 0.61543 0.61710 0.62892 0.63147 0.63890 0.64884 0.65323 0.65635 0.65965 0.66361 0.67229 0.68580 0.69795 0.70031 0.73874 0.75128 0.75569 0.77045 0.77258 0.79359 0.80397 0.80569 0.81303 0.82893 0.84513 0.86259 0.86944 0.87820 0.90186 0.92519 0.94435 0.94582 0.94780 0.95260 0.96623 0.97240 0.98669 0.99470 1.00338 1.02149 1.02775 1.04871 1.05068 1.05467 1.06039 1.06669 1.07187 1.07924 1.08088 1.11484 1.13536 1.14200 1.14990 1.15338 1.17340 1.18779 1.20093 1.21529 1.23275 1.25105 1.28500 1.31389 1.32963 1.37664 1.43665 1.44157 1.48059 1.49121 1.50421 1.55773 1.59549 1.63733 1.67308 1.80405 22.27669 22.30419 22.46899 22.48280 22.51742 22.57043 22.58441 22.58739 22.59741 22.60582 22.64100 22.64586 22.67173 22.72215 22.74268 22.79436 22.79646 31.49433 31.52374 31.56426 31.62955 41.46174 41.46560 41.56412 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 O O O N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.436136 -0.436180 -0.315648 -0.145014 -0.122694 -0.133778 -0.673001 -0.447785 -0.447423 0.455402 -0.320664 -0.320680 -0.350642 -0.334801 -0.379346 -0.326688 0.152637 0.168097 0.230590 -0.481614 0.311786 -0.305670 -0.346001 -0.527778 0.222539 0.259635 0.222811 0.259341 0.194444 0.246805 0.194741 0.246756 0.220529 0.217842 0.241694 0.266227 0.332875 0.332893 0.256421 0.270032 0.217096 0.303980 0.338276 0.225587 0.236791 0.225720 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 O O O N N N N C C C C C C C C C C C C C C C C C -0.103260 -0.103287 -0.315648 -0.145014 -0.122694 -0.133778 -0.030745 0.034390 0.034728 0.455402 0.120585 0.120817 -0.130113 -0.116960 -0.137653 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30.5990 35.9806 47.9499 76.2687 81.9410 91.3689 102.9416 121.6030 126.4854 154.5597 160.7522 167.5979 181.0560 225.8076 231.0259 256.9785 273.5393 279.6963 292.7574 313.0541 319.7259 350.0535 358.7788 377.9021 392.6705 401.4628 428.8024 444.1140 452.3822 464.5249 480.5902 503.8004 506.0448 524.7713 527.3776 547.8224 562.0873 600.6758 620.0825 633.4270 682.4909 733.0006 740.9611 748.8199 798.2525 804.6908 816.7772 821.0172 825.7447 841.5106 872.6023 879.5226 901.1041 906.5443 922.3631 955.7277 959.6691 975.0614 986.2239 990.9884 1002.3401 1002.7635 1022.4941 1031.2351 1036.8938 1043.1745 1112.7258 1116.9904 1123.8618 1145.0804 1156.2470 1156.7924 1169.5194 1178.7420 1193.4880 1208.9305 1244.3776 1248.7213 1271.6592 1275.8139 1305.3022 1323.0315 1328.5094 1329.9247 1333.3377 1358.9469 1365.6806 1367.0295 1374.3994 1374.8913 1395.4529 1398.6202 1435.2695 1447.3434 1451.0372 1458.9057 1460.3138 1463.0676 1474.5553 1476.2954 1487.3864 1505.2652 1517.5203 1552.0917 1576.0752 1602.0292 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