Gaussian 09 GINC-KIMIK2025 CBGUSER 000131032 EM64L-G09RevD.01 16-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 244.16469999999987 0 1 AuxInfo=1/0/N:16,17,9,8,11,13,10,18,14,7,12,19,15,6,3,4,5,2,1/E:(1,2)/CRV:12.3,13.3,18.1,19.1/rA:45O1O1NNNNCCCCCCCCC3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s8;s4s7;s3s9;s4;s12;s13;s1s5s12;s14;s14;s5;s2s6s18;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s12;s4;s13;s13;s14;s16;s16;s16;s17;s17;s17;s5;s18;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1234.inp" -scrdir="/scratch/" chk=000131032.chk nprocshared=4 mem=7GB #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 000131032 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 16 16 14 14 14 14 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 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 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 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 15 19 7 11 29 10 12 31 15 18 41 19 44 45 8 10 20 9 21 22 11 23 24 25 26 27 28 13 15 30 14 32 33 16 17 34 35 36 37 38 39 40 19 42 43 1.2297 1.2281 1.4639 1.4613 1.0209 1.4536 1.4653 1.017 1.3871 1.445 1.0158 1.3784 1.0151 1.0146 1.5214 1.5187 1.0984 1.5241 1.0975 1.0949 1.5226 1.0955 1.0953 1.098 1.0977 1.096 1.0943 1.5371 1.5246 1.0956 1.544 1.0989 1.0985 1.5294 1.5314 1.0951 1.0951 1.0952 1.0952 1.0952 1.0938 1.0958 1.5113 1.0944 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 7 7 11 10 10 12 15 15 18 19 19 44 3 3 3 8 8 10 7 7 7 9 9 21 8 8 8 11 11 23 4 4 4 7 7 25 3 3 3 9 9 27 4 4 4 13 13 15 12 12 12 14 14 32 13 13 13 16 16 17 1 1 5 14 14 14 35 35 36 14 14 14 38 38 39 5 5 5 19 19 42 2 2 6 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 11 29 29 12 31 31 18 41 41 44 45 45 8 10 20 10 20 20 9 21 22 21 22 22 11 23 24 23 24 24 7 25 26 25 26 26 9 27 28 27 28 28 13 15 30 15 30 30 14 32 33 32 33 33 16 17 34 17 34 34 5 12 12 35 36 37 36 37 37 38 39 40 39 40 40 19 42 43 42 43 43 6 18 18 105.2383 109.1509 108.6467 110.6272 108.388 111.1154 123.0076 119.438 117.5508 122.3023 120.9556 116.7408 102.3649 111.716 109.2073 113.2348 110.117 109.9414 104.2139 111.6318 112.363 109.3567 111.4375 107.8299 105.3243 110.2866 111.0859 111.5409 110.6514 107.9785 111.1798 110.2365 110.2897 108.679 109.3607 106.9875 105.0008 109.8184 111.6204 110.5337 112.1072 107.7693 110.0808 105.6253 110.8005 112.3491 109.2368 108.7095 114.4981 109.4058 108.8781 108.9822 109.3279 105.3512 112.5323 109.6716 110.3062 109.6672 106.2764 108.2559 124.9498 122.4786 112.5564 110.5841 111.0187 111.1692 107.8346 107.9977 108.1064 111.5016 111.7756 110.5995 108.5528 107.6919 106.5045 109.7124 109.9919 107.9974 109.6357 109.6844 109.7965 123.6967 123.9252 112.3335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 11 11 11 29 29 29 7 7 7 29 29 29 12 12 12 31 31 31 10 10 10 31 31 31 18 18 41 41 15 15 15 41 41 41 44 44 45 45 3 3 3 10 10 10 20 20 20 3 3 3 8 8 8 20 20 20 7 7 7 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 4 4 4 15 15 15 30 30 30 4 4 13 13 30 30 12 12 12 32 32 32 33 33 33 13 13 13 17 17 17 34 34 34 13 13 13 16 16 16 34 34 34 5 5 42 42 43 43 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 7 7 7 7 7 7 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 18 18 18 18 18 18 19 19 19 19 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 8 10 20 8 10 20 9 27 28 9 27 28 7 25 26 7 25 26 13 15 30 13 15 30 1 12 1 12 19 42 43 19 42 43 2 18 2 18 9 21 22 9 21 22 9 21 22 4 25 26 4 25 26 4 25 26 11 23 24 11 23 24 11 23 24 3 27 28 3 27 28 3 27 28 14 32 33 14 32 33 14 32 33 1 5 1 5 1 5 16 17 34 16 17 34 16 17 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 2 6 2 6 2 6 43.217 164.6855 -73.4776 -73.2319 48.2366 170.0736 -35.0854 83.7676 -156.7745 81.7079 -159.4391 -39.9812 -179.9077 -59.3168 58.6057 -57.8505 62.7403 -179.3372 158.9151 -79.5755 37.976 38.472 159.9815 -82.4671 -0.0035 -178.6131 179.2903 0.6807 89.9969 -30.6802 -150.4905 -89.3095 150.0135 30.2032 -179.0181 -1.3644 1.4064 179.0602 -34.0079 83.9141 -154.7984 -154.4283 -36.5063 84.7812 82.0309 -160.0471 -38.7596 -173.9241 64.571 -51.8963 -58.9742 179.5208 63.0535 64.6629 -56.8421 -173.3094 13.0813 133.5567 -106.7591 -106.3942 14.0813 133.7654 134.4885 -105.036 14.6481 12.7106 -105.6606 134.0813 -106.9367 134.6921 14.434 132.8381 14.4669 -105.7912 -64.7084 57.9419 172.5932 177.8808 -59.4689 55.1824 57.1638 179.8141 -65.5346 -33.4977 145.1514 86.5329 -94.818 -152.4468 26.2023 177.6416 -59.9961 59.148 54.7623 177.1245 -63.7313 -59.9037 62.4585 -178.3974 -58.8354 -178.4907 61.1231 178.7999 59.1446 -61.2417 61.9977 -57.6576 -178.0439 -52.8035 68.9068 -172.6058 71.248 -167.0417 -48.5543 -173.2016 -51.4912 66.9961 -3.0568 179.2958 117.8357 -59.8118 -121.5306 60.822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 261 270 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 45 45 45 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= 13861 NPrTT= 69112 LenC2= 12153 LenP2D= 37802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.54D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 105 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00122 0.00140 0.00228 0.00257 0.00274 0.00336 0.00365 0.00391 0.00463 0.00483 0.00559 0.00883 0.01088 0.01213 0.01836 0.01946 0.02176 0.02391 0.03118 0.03506 0.03658 0.03706 0.03996 0.04366 0.04634 0.04708 0.04940 0.04978 0.05019 0.05117 0.05188 0.05289 0.05437 0.05484 0.05514 0.05579 0.05602 0.05730 0.05802 0.05983 0.06281 0.06299 0.06513 0.06568 0.06859 0.06965 0.07052 0.08528 0.08886 0.09186 0.09501 0.09839 0.09987 0.11493 0.12461 0.12948 0.13461 0.13940 0.14718 0.15195 0.15742 0.15945 0.16001 0.16025 0.16069 0.16087 0.16159 0.16194 0.16916 0.17086 0.17761 0.19573 0.19963 0.21148 0.22137 0.22413 0.22681 0.23919 0.24534 0.24976 0.25688 0.26942 0.27195 0.27776 0.28316 0.29406 0.29625 0.29999 0.30482 0.31760 0.32486 0.32825 0.33401 0.33680 0.33865 0.33902 0.33994 0.34012 0.34118 0.34147 0.34173 0.34217 0.34233 0.34239 0.34246 0.34300 0.34344 0.34373 0.34398 0.34426 0.34498 0.34919 0.34997 0.35503 0.36442 0.36702 0.38357 0.38841 0.42046 0.44450 0.45155 0.45222 0.45377 0.45913 0.49267 0.50606 0.82967 0.90630 RFO step: Lambda=-1.17386592D-08. 1 2 0.00058311 0.00000018 0.00000016 0.00000013 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 2.39906 2.39572 2.81368 2.82426 1.93798 2.77130 2.75240 1.93299 2.60839 2.75145 1.94140 2.60483 1.92529 1.92695 2.93091 2.94016 2.10023 2.93129 2.08353 2.09007 2.93368 2.08971 2.08602 2.11951 2.09092 2.09654 2.09440 2.94167 2.93816 2.12271 2.93695 2.09277 2.09531 2.92556 2.92346 2.10041 2.08973 2.08951 2.09249 2.09263 2.08857 2.08965 2.90622 2.09556 2.09521 1.93416 2.00061 2.01293 2.08364 2.00033 1.99770 2.11804 2.14639 2.01875 2.13185 2.07104 2.08029 1.81434 1.96240 1.92697 1.94982 1.92931 1.88141 1.80686 1.92951 1.92039 1.97530 1.92487 1.90512 1.80081 1.91563 1.96492 1.93711 1.96433 1.88105 1.93750 1.97479 1.89166 1.89720 1.89364 1.86619 1.83478 1.92621 1.94896 1.92321 1.95855 1.87295 1.92996 1.93109 1.97089 1.88273 1.88710 1.85848 2.02121 1.87609 1.89232 1.90885 1.88624 1.87410 1.90792 1.96309 1.90166 1.93192 1.86903 1.88751 2.11956 2.17208 1.99103 1.94286 1.93993 1.93059 1.88523 1.88189 1.88096 1.93055 1.95690 1.93327 1.88308 1.88048 1.87671 1.89304 1.93307 1.93294 1.92425 1.92775 1.85305 2.14343 2.12828 2.01147 -0.28583 1.82609 -2.35524 -2.60149 -0.48957 1.61229 -0.11269 1.96071 -2.24072 2.19671 -2.01307 0.06867 2.77637 -1.36826 0.69831 -1.04041 1.09815 -3.11847 3.08799 -1.11030 0.97089 0.62062 2.70552 -1.49648 -0.03770 3.07085 3.10764 -0.06700 -3.11930 1.04999 -1.00116 0.01881 -2.09509 2.13695 3.14054 -0.00242 -0.00067 3.13955 0.56819 2.68877 -1.48880 -1.55214 0.56843 2.67405 2.63599 -1.52662 0.57900 3.02371 0.84082 -1.18260 -1.22717 2.87312 0.84970 0.89578 -1.28711 2.97265 -0.63523 1.43052 -2.75745 -2.72474 -0.65900 1.43621 1.41865 -2.79880 -0.70358 0.46350 -1.61192 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0.00021 0.00030 0.00020 0.00016 0.00025 0.00019 0.00015 0.00023 -0.00023 -0.00026 -0.00023 -0.00020 -0.00023 -0.00020 -0.00019 -0.00022 -0.00019 -0.00010 -0.00015 -0.00012 -0.00009 -0.00013 -0.00010 -0.00014 -0.00018 -0.00015 -0.00009 -0.00002 -0.00006 -0.00009 -0.00002 -0.00006 -0.00013 -0.00006 -0.00011 0.00010 0.00010 0.00009 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00037 0.00027 0.00045 0.00036 0.00046 0.00037 0.00023 0.00025 0.00022 0.00022 0.00024 0.00021 0.00023 0.00025 0.00022 0.00024 0.00025 0.00024 0.00021 0.00022 0.00021 0.00025 0.00026 0.00025 0.00022 0.00024 0.00021 0.00024 0.00026 0.00023 0.00023 0.00025 0.00022 0.00007 0.00007 0.00006 0.00006 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00007 0.00002 -0.00004 -0.00003 -0.00001 0.00003 -0.00006 -0.00001 0.00000 0.00000 0.00000 -0.00006 0.00001 0.00001 0.00009 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00004 0.00004 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 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-0.00004 0.00004 -0.00032 -0.00031 -0.00030 -0.00005 -0.00004 -0.00004 0.00005 0.00005 -0.00001 -0.00001 0.00037 0.00030 0.00040 0.00030 0.00023 0.00032 0.00030 0.00023 0.00033 -0.00010 -0.00016 -0.00012 -0.00008 -0.00014 -0.00010 -0.00009 -0.00015 -0.00010 -0.00007 -0.00010 -0.00006 -0.00004 -0.00006 -0.00002 -0.00010 -0.00013 -0.00009 -0.00028 -0.00024 -0.00026 -0.00027 -0.00024 -0.00025 -0.00033 -0.00030 -0.00031 0.00000 -0.00001 -0.00003 -0.00009 -0.00010 -0.00012 -0.00009 -0.00009 -0.00012 0.00021 0.00013 0.00029 0.00021 0.00030 0.00022 0.00024 0.00027 0.00023 0.00024 0.00027 0.00023 0.00025 0.00028 0.00024 0.00031 0.00032 0.00030 0.00027 0.00028 0.00026 0.00032 0.00033 0.00032 0.00039 0.00042 0.00038 0.00041 0.00044 0.00040 0.00040 0.00042 0.00039 0.00013 0.00013 0.00012 0.00012 0.00006 0.00006 2.39905 2.39572 2.81369 2.82433 1.93801 2.77126 2.75237 1.93298 2.60842 2.75139 1.94139 2.60483 1.92529 1.92695 2.93085 2.94017 2.10023 2.93138 2.08353 2.09006 2.93366 2.08970 2.08600 2.11954 2.09092 2.09654 2.09440 2.94163 2.93820 2.12272 2.93696 2.09277 2.09531 2.92556 2.92345 2.10042 2.08974 2.08951 2.09249 2.09263 2.08857 2.08965 2.90623 2.09558 2.09521 1.93415 2.00049 2.01285 2.08360 2.00050 1.99780 2.11805 2.14633 2.01880 2.13184 2.07104 2.08030 1.81430 1.96247 1.92693 1.94986 1.92929 1.88139 1.80679 1.92954 1.92040 1.97527 1.92488 1.90518 1.80084 1.91563 1.96485 1.93708 1.96433 1.88111 1.93755 1.97483 1.89162 1.89718 1.89365 1.86616 1.83476 1.92617 1.94898 1.92325 1.95856 1.87293 1.92999 1.93113 1.97081 1.88277 1.88710 1.85846 2.02121 1.87610 1.89232 1.90885 1.88626 1.87408 1.90791 1.96312 1.90168 1.93194 1.86904 1.88745 2.11957 2.17208 1.99102 1.94285 1.93993 1.93060 1.88523 1.88189 1.88097 1.93061 1.95685 1.93326 1.88309 1.88047 1.87672 1.89307 1.93305 1.93299 1.92423 1.92772 1.85303 2.14343 2.12829 2.01146 -0.28641 1.82557 -2.35576 -2.60182 -0.48984 1.61201 -0.11215 1.96127 -2.24020 2.19697 -2.01279 0.06893 2.77664 -1.36796 0.69857 -1.03975 1.09883 -3.11783 3.08744 -1.11075 0.97038 0.61967 2.70466 -1.49739 -0.03744 3.07118 3.10761 -0.06696 -3.11962 1.04968 -1.00146 0.01875 -2.09513 2.13691 3.14059 -0.00237 -0.00068 3.13954 0.56856 2.68907 -1.48840 -1.55185 0.56866 2.67437 2.63629 -1.52639 0.57932 3.02362 0.84067 -1.18272 -1.22726 2.87298 0.84960 0.89569 -1.28726 2.97254 -0.63530 1.43042 -2.75751 -2.72478 -0.65906 1.43619 1.41854 -2.79892 -0.70367 0.46322 -1.61216 2.58503 -1.58747 2.62034 0.53434 2.58579 0.51041 -1.57559 -1.09175 1.04788 3.06874 3.07751 -1.06604 0.95482 1.07414 -3.06942 -1.04856 -0.58844 2.58726 1.52477 -1.58271 -2.73618 0.43952 3.11014 -1.01961 1.07300 0.98792 3.14135 -1.04922 -1.04712 1.10632 -3.08426 -0.99643 -3.09886 1.09548 3.11497 1.01254 -1.07631 1.06127 -1.04115 -3.13000 -1.01788 1.08490 -3.10178 1.12208 -3.05832 -0.96182 -3.11872 -1.01593 1.08057 -0.00692 3.13603 2.11239 -1.02784 -2.12831 1.01464 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.002763 0.000583 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.166847e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 15 19 7 11 29 10 12 31 15 18 41 19 44 45 8 10 20 9 21 22 11 23 24 25 26 27 28 13 15 30 14 32 33 16 17 34 35 36 37 38 39 40 19 42 43 1.2695 1.2678 1.4889 1.4945 1.0255 1.4665 1.4565 1.0229 1.3803 1.456 1.0273 1.3784 1.0188 1.0197 1.551 1.5559 1.1114 1.5512 1.1026 1.106 1.5524 1.1058 1.1039 1.1216 1.1065 1.1094 1.1083 1.5567 1.5548 1.1233 1.5542 1.1074 1.1088 1.5481 1.547 1.1115 1.1058 1.1057 1.1073 1.1074 1.1052 1.1058 1.5379 1.1089 1.1087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 7 7 11 10 10 12 15 15 18 19 19 44 3 3 3 8 8 10 7 7 7 9 9 21 8 8 8 11 11 23 4 4 4 7 7 25 3 3 3 9 9 27 4 4 4 13 13 15 12 12 12 14 14 32 13 13 13 16 16 17 1 1 5 14 14 14 35 35 36 14 14 14 38 38 39 5 5 5 19 19 42 2 2 6 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 11 29 29 12 31 31 18 41 41 44 45 45 8 10 20 10 20 20 9 21 22 21 22 22 11 23 24 23 24 24 7 25 26 25 26 26 9 27 28 27 28 28 13 15 30 15 30 30 14 32 33 32 33 33 16 17 34 17 34 34 5 12 12 35 36 37 36 37 37 38 39 40 39 40 40 19 42 43 42 43 43 6 18 18 110.8193 114.6267 115.3326 119.3838 114.6103 114.4597 121.355 122.9788 115.6659 122.1462 118.6619 119.1918 103.9543 112.4375 110.4071 111.7164 110.5412 107.7969 103.5254 110.5529 110.0305 113.1766 110.2867 109.1551 103.1788 109.7577 112.5815 110.9883 112.5478 107.7761 111.0108 113.1473 108.3842 108.7017 108.4974 106.9246 105.1249 110.3637 111.6674 110.192 112.2169 107.312 110.5788 110.6432 112.9235 107.8724 108.1231 106.483 115.8066 107.4921 108.422 109.3693 108.0736 107.3782 109.3159 112.4767 108.9572 110.6911 107.0877 108.1461 121.4419 124.451 114.0775 111.3179 111.1496 110.6147 108.0159 107.8241 107.7712 110.6125 112.122 110.7684 107.8926 107.7438 107.5278 108.4631 110.7565 110.7491 110.2512 110.4519 106.1721 122.8095 121.9417 115.2487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 11 11 11 29 29 29 7 7 7 29 29 29 12 12 12 31 31 31 10 10 10 31 31 31 18 18 41 41 15 15 15 41 41 41 44 44 45 45 3 3 3 10 10 10 20 20 20 3 3 3 8 8 8 20 20 20 7 7 7 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 4 4 4 15 15 15 30 30 30 4 4 13 13 30 30 12 12 12 32 32 32 33 33 33 13 13 13 17 17 17 34 34 34 13 13 13 16 16 16 34 34 34 5 5 42 42 43 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 7 7 7 7 7 7 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 12 12 15 15 15 15 18 18 18 18 18 18 19 19 19 19 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 8 10 20 8 10 20 9 27 28 9 27 28 7 25 26 7 25 26 13 15 30 13 15 30 1 12 1 12 19 42 43 19 42 43 2 18 2 18 9 21 22 9 21 22 9 21 22 4 25 26 4 25 26 4 25 26 11 23 24 11 23 24 11 23 24 3 27 28 3 27 28 3 27 28 14 32 33 14 32 33 14 32 33 1 5 1 5 1 5 16 17 34 16 17 34 16 17 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 2 6 2 6 2 -16.3767 104.6273 -134.9451 -149.0543 -28.0502 92.3774 -6.4567 112.3407 -128.3839 125.862 -115.3407 3.9347 159.0741 -78.3955 40.0101 -59.6112 62.9192 -178.6751 176.9285 -63.6155 55.6277 35.5588 155.0148 -85.742 -2.1598 175.9468 178.0548 -3.8386 -178.7228 60.1602 -57.3623 1.0775 -120.0396 122.438 179.9399 -0.1387 -0.0382 179.8832 32.5548 154.0549 -85.3021 -88.9313 32.5688 153.2117 151.031 -87.4689 33.1741 173.246 48.1757 -67.7581 -70.3118 164.6178 48.6841 51.3241 -73.7462 170.32 -36.3958 81.9625 -157.9905 -156.1162 -37.7579 82.2891 81.2825 -160.3593 -40.3123 26.5565 -92.3559 148.126 -90.9396 150.148 30.6299 148.174 29.2616 -90.2564 -62.5523 60.0395 175.8275 176.3339 -61.0743 54.7137 61.5486 -175.8596 -60.0716 -33.7276 148.2315 87.3461 -90.6949 -156.789 25.1701 178.1841 -58.435 61.4652 56.5899 179.9709 -60.129 -60.0098 63.3711 -176.7287 -57.109 -177.5696 62.7491 178.4591 57.9985 -61.6829 60.788 -59.6726 -179.3539 -58.3429 62.1364 -177.7408 64.2669 -175.2538 -55.131 -178.712 -58.2327 61.8901 -0.4037 179.6741 121.0244 -58.8977 -121.9469 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.16469999999987 AuxInfo=1/0/N:16,17,9,8,11,13,10,18,14,7,12,19,15,6,3,4,5,2,1/E:(1,2)/CRV:12.3,13.3,18.1,19.1/rA:45O1O1NNNNCCCCCCCCC3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s8;s4s7;s3s9;s4;s12;s13;s1s5s12;s14;s14;s5;s2s6s18;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s12;s4;s13;s13;s14;s16;s16;s16;s17;s17;s17;s5;s18;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.631329 0.000000 5.258619 5.348010 0.000000 2.698247 4.758483 3.746743 0.000000 2.321749 2.706461 6.009771 3.550817 0.000000 4.552924 2.299171 7.467222 6.510420 3.647933 0.000000 4.318517 5.307954 1.463906 2.452497 5.302681 7.347676 0.000000 4.123215 5.678256 2.326306 2.971469 5.693521 7.428767 1.521448 0.000000 5.523066 6.607601 2.367557 4.431301 7.045502 8.365481 2.403425 1.524106 0.000000 3.320441 4.220361 2.468735 1.453649 3.877110 6.275098 1.518691 2.538563 3.751541 0.000000 6.152336 6.519678 1.461264 4.747801 7.240482 8.500373 2.324392 2.422344 1.522588 3.690968 0.000000 2.418735 4.297922 4.866847 1.465310 2.422974 5.841852 3.756746 4.325806 5.789946 2.400208 6.026201 0.000000 3.254017 5.643806 6.148624 2.460971 3.308092 6.894746 4.885482 5.331582 6.827636 3.725024 7.198911 1.537080 0.000000 4.666900 6.804553 6.436377 3.066059 4.638833 8.260652 5.159813 5.819857 7.212082 4.204075 7.444214 2.591319 1.544041 0.000000 1.229743 3.313302 5.239774 2.382232 1.387068 4.505815 4.311010 4.539639 5.974939 2.997769 6.349263 1.524613 2.543472 3.940010 0.000000 5.714631 8.126870 7.867694 4.438266 5.746632 9.372876 6.535450 7.048461 8.433845 5.676118 8.782594 3.944504 2.555940 1.529368 5.098863 0.000000 5.409840 6.736574 6.569259 3.706337 4.768954 8.320361 5.514266 6.487451 7.794799 4.435124 7.735633 3.048256 2.514161 1.531354 4.429686 2.502088 0.000000 2.885898 2.421561 6.837213 4.784715 1.444986 2.401502 6.294052 6.494408 7.746095 4.979172 7.995051 3.804531 4.620990 6.024077 2.489100 7.035036 6.180666 0.000000 3.519245 1.228051 6.375443 5.211250 2.417717 1.378359 6.153423 6.374728 7.415998 4.983551 7.507062 4.520328 5.652038 6.964063 3.274627 8.143315 6.996609 1.511338 0.000000 5.047386 6.254189 2.099423 2.748597 5.976425 8.322179 1.098426 2.161231 2.827153 2.156584 2.667044 4.093823 4.976263 4.923707 4.946843 6.217469 5.268201 7.096635 7.079345 0.000000 3.416156 4.937554 2.791356 3.045640 5.113186 6.511265 2.179553 1.097511 2.153199 2.660072 3.054865 4.173472 5.278987 6.041384 4.014473 7.278066 6.730237 5.727287 5.547943 3.064386 0.000000 4.190092 6.370928 3.280150 2.948515 5.961366 8.003642 2.186591 1.094889 2.177492 3.025357 3.271979 4.340520 5.057000 5.462655 4.674286 6.529009 6.341874 6.833144 6.932469 2.413156 1.771774 0.000000 5.661295 6.587586 3.028588 5.074307 7.283443 8.150753 3.241371 2.163485 1.095454 4.396642 2.177866 6.335701 7.428460 7.982209 6.267900 9.200081 8.603167 7.794190 7.348882 3.844152 2.281754 2.818961 0.000000 6.229055 7.634622 3.200136 4.960757 7.864428 9.371732 3.056310 2.173431 1.095319 4.478319 2.166644 6.391057 7.255141 7.491924 6.706176 8.596423 8.167972 8.631279 8.404056 3.123883 2.964428 2.332891 1.772131 0.000000 4.107217 4.418033 2.744914 2.103101 4.096715 6.593243 2.140161 3.471132 4.500468 1.098050 4.108771 2.649736 3.910757 4.128459 3.496306 5.649455 3.980657 5.284460 5.260898 2.452196 3.701159 3.962673 5.218198 5.192620 0.000000 2.892972 3.213483 2.657210 2.103465 3.360305 5.274593 2.148617 2.806971 3.937109 1.097660 3.897733 2.644703 4.135518 4.906225 2.662740 6.367444 5.100840 4.238682 4.031484 3.059035 2.511047 3.480506 4.331497 4.834683 1.764894 0.000000 6.921256 7.418352 2.102984 5.178536 7.962680 9.471574 2.767633 3.060048 2.165689 4.205758 1.096018 6.506578 7.558720 7.586067 7.037340 8.867388 7.834244 8.831527 8.419454 2.663667 3.903082 3.672208 2.982505 2.307824 4.463478 4.631654 0.000000 6.775500 6.705210 2.123923 5.646741 7.795064 8.612294 3.275611 3.274817 2.183977 4.491535 1.094268 6.842331 8.102415 8.427621 7.012240 9.798876 8.657353 8.407288 7.738737 3.725824 3.665956 4.189760 2.350537 2.833645 4.867059 4.490250 1.769383 0.000000 4.925777 4.558814 1.020896 3.924417 5.590914 6.627633 2.041032 2.612611 2.729183 2.584813 2.032602 4.863505 6.271071 6.770248 4.954628 8.235023 6.882838 6.245655 5.619316 2.939927 2.662081 3.675811 3.052473 3.738142 2.941070 2.330114 2.920449 2.293995 0.000000 3.239652 4.118372 4.876960 2.118431 2.476171 5.836236 3.976264 4.852590 6.211477 2.510648 6.183077 1.095625 2.161647 2.812658 2.143938 4.244675 2.671360 3.901079 4.471867 4.275521 4.762992 5.028356 6.801328 6.870673 2.301055 2.734595 6.618620 6.948274 4.858767 0.000000 3.606134 5.720051 4.006954 1.017003 4.400660 7.504970 2.622847 3.243120 4.607773 2.019924 4.892808 2.062796 2.531109 2.607634 3.271322 3.924142 3.339467 5.703359 6.190993 2.488773 3.610669 3.002442 5.401778 4.943754 2.392261 2.936468 5.113882 5.889725 4.413723 2.574115 0.000000 3.079096 6.077824 6.422331 2.690639 3.773100 7.154812 5.069354 5.207074 6.714266 4.107083 7.310377 2.166246 1.098900 2.166902 2.781668 2.751239 3.463236 4.916757 5.996512 5.173089 5.111760 4.758189 7.252209 7.056120 4.534135 4.490435 7.693416 8.229794 6.551441 3.067681 2.747698 0.000000 3.574582 5.671060 7.000251 3.398589 3.079255 6.656928 5.819882 6.276766 7.782075 4.535031 8.123296 2.159154 1.098497 2.171061 2.739891 2.796402 2.764596 4.281513 5.491209 5.984186 6.108442 6.059726 8.320964 8.268918 4.633565 4.773984 8.533906 8.977118 7.022014 2.517551 3.589891 1.747404 0.000000 4.829526 7.067411 5.841888 2.757391 5.172250 8.685459 4.519263 5.166201 6.474513 3.843459 6.720215 2.845867 2.181064 1.095142 4.268121 2.115926 2.143616 6.567682 7.363006 4.117266 5.556083 4.734135 7.317855 6.648047 3.829820 4.714216 6.762996 7.750239 6.308447 3.156358 1.992105 2.528917 3.080799 0.000000 5.620613 8.432797 8.054042 4.556331 6.038088 9.573506 6.646358 6.928029 8.310966 5.914628 8.840917 4.231187 2.802148 2.171586 5.228169 1.095072 3.462668 7.246590 8.391829 6.344532 7.136277 6.273743 9.029089 8.395082 6.078307 6.588206 8.945959 9.871364 8.424659 4.770527 4.048830 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3.096946 3.850776 3.191367 2.652336 0.000000 5.350431 5.949085 6.331699 3.297409 4.613311 7.919901 5.334006 6.338703 7.287027 4.103656 7.498676 2.851756 2.876907 2.214179 4.278363 3.521739 1.105226 6.054320 6.542693 5.169396 5.985436 7.023960 7.018578 8.285636 3.796296 4.675438 8.380760 7.872988 6.095175 2.256319 3.047115 3.878797 3.256721 2.521614 4.385313 3.796591 3.850229 1.788809 0.000000 6.585712 7.183979 7.707948 4.559329 5.972025 9.168095 6.606166 7.530681 8.668524 5.582716 8.931457 4.170449 3.537861 2.197564 5.599627 2.763201 1.105796 7.370015 7.818042 6.212674 7.110200 8.050704 8.502904 9.610136 5.365047 6.261287 9.725286 9.421345 7.560141 3.838456 4.022988 4.364532 3.819063 2.525498 3.785315 2.550263 3.119378 1.787578 1.783384 0.000000 3.248193 2.185433 6.716657 3.936980 1.027343 3.820732 5.857418 6.179201 6.470655 4.394094 7.163616 2.634608 3.332126 4.480915 2.122365 5.505839 4.408510 2.114504 2.446822 6.416724 5.545691 7.192117 5.652571 7.277338 4.605354 3.922164 8.235662 7.209034 6.574725 2.238004 4.688209 4.020803 2.897947 5.167910 5.934125 6.415220 5.280703 4.037627 4.121557 5.489357 0.000000 2.810142 3.180301 6.708809 5.050271 2.119923 2.755959 6.102699 5.841685 5.563733 5.055840 6.532799 4.252233 5.167257 6.625650 2.799813 7.593233 6.959066 1.108923 2.185289 6.980888 5.226746 6.864595 4.526393 6.048084 5.599181 4.108153 7.540461 6.409749 6.760478 4.400798 6.035119 5.322425 4.936228 7.086868 7.680032 8.617987 7.466507 6.756943 6.621094 8.061627 2.855930 0.000000 2.800193 3.187271 7.681526 5.244948 2.119688 2.753635 6.781405 6.414667 6.483687 5.718501 7.634431 4.199862 4.572794 6.083257 2.781326 6.733131 6.601022 1.108735 2.187709 7.485064 5.558790 7.332464 5.581279 6.907396 6.372341 4.989756 8.597694 7.715528 7.844547 4.523295 6.101422 4.582668 4.097295 6.702578 6.721542 7.813443 6.451774 6.274186 6.549299 7.692302 2.867711 1.773102 0.000000 5.154827 3.242923 9.357167 7.509440 4.038049 1.018821 8.760504 8.437812 8.108643 7.665593 9.107100 6.468859 7.022122 8.454868 5.083428 9.142308 8.681804 2.630125 2.105352 9.611533 7.747467 9.418675 7.056989 8.453305 8.135265 6.748933 10.087099 8.889895 9.365557 6.485472 8.436145 7.184141 6.433303 9.133672 9.246182 10.188579 8.725780 8.188083 8.507511 9.765827 4.398134 2.664392 2.656285 0.000000 6.200239 2.560142 10.147462 8.118257 4.497006 1.019696 9.574544 9.501953 9.243454 8.298975 10.076929 6.928376 7.430825 8.697767 5.786463 9.373319 8.635386 3.404792 2.070786 10.374133 8.848746 10.536246 8.180678 9.731279 8.568840 7.453896 11.119719 9.797427 10.000755 6.676095 8.988774 7.815229 6.701758 9.490164 9.660783 10.344503 8.830569 7.979212 8.454000 9.662859 4.450765 3.718489 3.718435 1.758175 0.000000 0.3243441 0.2119567 0.1430340 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= 236 236 236 236 236 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 13861 NPrTT= 69112 LenC2= 12038 LenP2D= 37291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.96D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 231 231 231 231 231 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -878.748255082748 -878.902077676305 -0.153822593556 -879.024526310960 -0.122448634655 -878.244350198635 0.780176112325 -879.209510953633 -0.965160754997 -879.269336527367 -0.059825573735 -879.272972959992 -0.003636432625 -879.273283162997 -0.000310203005 -879.273338953873 -0.000055790876 -879.273344888754 -0.000005934881 -879.273317382627 0.000027506127 -879.273317568483 -0.000000185855 -879.273317584908 -0.000000016425 -879.273317650613 -0.000000065705 -879.273317668526 -0.000000017913 -879.273317668644 -0.000000000118 -879.273317668670 -0.000000000025 -879.273317668685 -0.000000000015 -879.273317669 18 8.762489401652e+02 -5.113426446055e+03 1.827023576996e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654474. IVT= 197236 IEndB= 197236 NGot= 939524096 MDV= 507043955 LenX= 507043955 LenY= 506984950 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.17730255e+00 1.11002025e-01 -2.06295717e-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 8 8 7 7 7 7 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 1 1 1 1 -0.002016410 -0.024041327 0.038087710 -0.037075710 -0.003253608 -0.027291071 0.000026822 -0.001702398 -0.033654684 0.002220906 0.005407974 -0.001255987 0.007305616 0.007771537 0.008871952 0.007606558 -0.009656242 0.000177933 0.012171058 -0.005467748 0.003629871 0.001761668 0.009146507 0.022449394 -0.015315262 -0.002992000 0.022049353 -0.010042701 -0.005405922 -0.006083489 -0.009830122 -0.005046886 -0.007240496 -0.012563555 0.008013159 0.016404424 0.001266557 0.003524149 0.007932471 0.008779493 -0.001498754 -0.007223558 0.014207659 0.014318190 -0.033715562 0.000911297 -0.001957933 0.005903425 -0.006347049 0.003059824 -0.005255391 -0.001827781 0.015538839 -0.003793869 0.025314087 -0.014706864 0.021577703 -0.004558786 0.006226056 -0.002618550 0.008163599 0.001587938 -0.001250962 0.003210508 0.003120317 0.005489075 -0.002304788 -0.004686180 0.004228596 -0.005647868 0.001344023 0.005135381 0.001039285 -0.000467976 -0.014642704 0.003354054 -0.005454759 0.002836285 -0.004650337 0.003802941 -0.003824786 -0.001174947 -0.004890011 -0.004888557 0.008615731 -0.006417259 -0.003606370 0.005009291 -0.000018168 -0.014539951 -0.004200445 0.011348056 0.003158647 -0.002962889 -0.003077216 0.005785305 0.006861714 0.002452612 -0.003181253 -0.009603099 -0.002721224 0.001623828 -0.000373639 0.001391795 0.007554717 -0.002725530 0.005011469 -0.003075917 0.007468962 0.001207817 -0.000749568 0.007200472 -0.000811159 -0.000600677 -0.001853185 -0.006149421 -0.004413496 -0.001530833 0.005902205 -0.003394341 -0.003460896 0.001376340 -0.004376377 -0.000124049 0.000551265 0.006832318 0.009500040 -0.001086814 0.001096591 0.002686009 0.002075054 0.002732806 -0.004491506 -0.002668200 -0.002880167 0.038087710 0.009969200 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -879.303655595165 -879.303767328133 -0.000111732968 -879.303766434178 0.000000893955 -879.303829033854 -0.000062599676 -879.303829130669 -0.000000096815 -879.303829213628 -0.000000082959 -879.303829344214 -0.000000130586 -879.303829369269 -0.000000025055 -879.303829369436 -0.000000000167 -879.303829369502 -0.000000000065 -879.303829369505 -0.000000000003 -879.303829370 11 8.749100821874e+02 -5.049897242418e+03 1.795960440079e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654474. IVT= 197236 IEndB= 197236 NGot= 939524096 MDV= 507043955 LenX= 507043955 LenY= 506984950 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= 29403 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 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 -18.758750 -18.724648 -14.045399 -14.022876 -13.971348 -13.956120 -10.030018 -9.989696 -9.955885 -9.934786 -9.906855 -9.906492 -9.905592 -9.899793 -9.894181 -9.882484 -9.881969 -9.872555 -9.864019 -0.971813 -0.938302 -0.852458 -0.842009 -0.823570 -0.804557 -0.730926 -0.694008 -0.667999 -0.663554 -0.635350 -0.613678 -0.584718 -0.574752 -0.552807 -0.534211 -0.516252 -0.509162 -0.498460 -0.488881 -0.452746 -0.442618 -0.438160 -0.433505 -0.425399 -0.421282 -0.410033 -0.399102 -0.390186 -0.375298 -0.364443 -0.362466 -0.359899 -0.351748 -0.341486 -0.336641 -0.333849 -0.328837 -0.324609 -0.320998 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-0.01081 0.00774 0.00944 0.00855 0.00038 -0.02724 0.00080 0.00127 0.00009 -0.01674 0.00515 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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 1.13251 0.85918 0.97177 0.85805 1.15979 1.18756 1.03140 0.39197 0.40523 0.26331 1.13252 0.85921 0.97323 0.85745 1.19830 1.14061 1.03821 0.42313 0.38733 0.26417 1.15932 0.83108 0.82822 0.74711 1.15392 0.96858 0.92789 0.40562 0.18008 0.13146 1.15918 0.83118 0.81502 0.77113 0.90631 0.94638 1.23791 0.08530 0.12192 0.47481 1.15914 0.83114 0.82525 0.70101 1.05045 1.02756 1.04212 0.23735 0.24642 0.25649 1.15912 0.83131 0.82616 0.72154 1.05551 1.04707 1.04196 0.32272 0.30660 0.28919 1.17444 0.81407 0.73494 0.56809 0.82496 0.88701 0.85294 0.05712 0.14684 0.04221 1.17430 0.81421 0.72553 0.64162 0.94613 0.84729 0.86813 0.23878 0.07104 0.12360 1.17431 0.81427 0.72711 0.61297 0.89444 0.87344 0.88600 0.17017 0.12618 0.17625 1.17436 0.81417 0.73275 0.64262 0.86443 0.86682 0.89333 0.06187 0.17625 0.19988 1.17438 0.81431 0.73400 0.60741 0.92200 0.83588 0.85342 0.19493 0.12986 0.13983 1.17434 0.81400 0.72584 0.61503 0.80881 0.87975 0.90869 -0.00299 0.08739 0.12200 1.17432 0.81410 0.72409 0.64665 0.90295 0.84269 0.90659 0.22236 0.04179 0.17861 1.17436 0.81417 0.72472 0.54512 0.89475 0.85388 0.85192 0.10295 0.03855 0.00120 1.17457 0.81391 0.78833 0.28354 0.79844 0.84895 0.82179 0.10566 0.11015 0.07221 1.17427 0.81430 0.72495 0.70025 0.90126 0.88998 0.90758 0.20407 0.18421 0.21355 1.17426 0.81434 0.72467 0.69659 0.91180 0.91904 0.87202 0.23336 0.23250 0.14538 1.17423 0.81430 0.73276 0.63610 0.89019 0.86019 0.91940 0.12866 0.12727 0.14181 1.17459 0.81416 0.79309 0.23826 0.83762 0.79677 0.82958 0.13378 0.09114 0.08502 0.52019 0.26825 0.50722 0.21112 0.51553 0.27947 0.51514 0.26988 0.51498 0.26273 0.51439 0.29942 0.51613 0.25779 0.51758 0.27508 0.51737 0.28338 0.50652 0.24522 0.51464 0.28886 0.50465 0.24377 0.51047 0.24989 0.51236 0.29334 0.51875 0.29746 0.51116 0.26913 0.51109 0.27436 0.50990 0.28299 0.50963 0.28140 0.51320 0.25974 0.51076 0.27479 0.47897 0.17823 0.50612 0.23235 0.50616 0.23197 0.49146 0.18032 0.48624 0.16860 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 O O N N N N 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 H H H H -0.260789 -0.274153 -0.333291 -0.349142 -0.376926 -0.601188 -0.102594 -0.450605 -0.455158 -0.426487 -0.406034 -0.132853 -0.454148 -0.001623 0.182437 -0.714419 -0.723947 -0.424910 0.205982 0.211558 0.281652 0.205000 0.214983 0.222291 0.186192 0.226079 0.207341 0.199253 0.248254 0.196501 0.251580 0.239641 0.194295 0.183792 0.219716 0.214554 0.207105 0.208968 0.227059 0.214448 0.342801 0.261536 0.261876 0.328214 0.345160 0.00000 1.61840366e+00 -8.88933405e-01 -4.85902904e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1136 -2.2594 -0.1235 4.6949 -118.7274 -92.5011 -122.4351 -14.3235 11.1634 -6.2533 -7.5062 18.7201 -11.2139 -14.3235 11.1634 -6.2533 133.1682 -119.1820 8.3866 78.9838 -108.9605 61.0079 -13.2863 -17.8537 20.2695 -29.6257 -5901.4504 -3456.0149 -762.6597 -351.7900 234.3260 -363.7210 95.9362 214.4316 184.6740 -1147.4078 -1092.5430 -751.7400 -28.8604 134.1004 20.5488 0 -879.3038294 6.312E-9 8.472E-6 -5.5806805,13.917943,-8.3372625,-10.6491701,8.2997146,-4.6491931 C01[X(C13H26N4O2)] 1.6184037 -0.8889334 -0.0485903 @ 0.000001652 0.000001995 -0.000001480 0.000001249 0.000002854 -0.000002049 -0.000026387 0.000025139 0.000012149 -0.000007606 0.000000641 -0.000004854 0.000024359 -0.000025541 -0.000001273 0.000003236 0.000000463 -0.000002369 0.000012282 -0.000016521 -0.000004964 -0.000000661 0.000038976 0.000015683 -0.000007535 -0.000023567 -0.000006430 0.000012668 0.000008238 0.000000570 0.000015705 -0.000025242 0.000009364 -0.000000097 0.000003517 0.000011482 -0.000003699 -0.000005720 -0.000003818 0.000002001 -0.000002577 0.000001293 -0.000001915 0.000001381 0.000003345 -0.000001209 0.000003357 0.000001396 -0.000004097 0.000005119 0.000003814 -0.000004879 0.000030007 -0.000008781 0.000001718 -0.000006966 -0.000004529 -0.000001680 -0.000000647 0.000005470 0.000003871 -0.000007211 -0.000001637 -0.000000203 -0.000007748 -0.000004658 -0.000001104 -0.000001724 -0.000008791 0.000000165 0.000005948 0.000000251 -0.000003888 -0.000005737 -0.000007642 -0.000000769 0.000003639 0.000006286 0.000000389 -0.000000697 -0.000003376 -0.000000873 -0.000004139 -0.000003633 0.000011371 -0.000004225 -0.000003869 -0.000003034 -0.000003222 -0.000007720 0.000000682 0.000004935 0.000013316 -0.000002403 -0.000000860 0.000001917 -0.000000520 -0.000003148 0.000001755 -0.000003259 0.000001589 -0.000002174 -0.000000938 -0.000002527 0.000002758 -0.000002244 0.000000529 0.000004189 -0.000000389 -0.000000005 0.000000564 0.000000684 0.000000285 -0.000002900 -0.000004212 0.000004392 0.000003334 0.000000223 0.000002860 0.000003098 -0.000005757 0.000008610 0.000001549 -0.000004058 -0.000005941 -0.000002386 0.000001661 -0.000005171 -0.000001676 -0.000001338 0.000003642 -0.000005980 0.000000837 0.000001019 -0.000006594 244.16469999999987 AuxInfo=1/0/N:16,17,9,8,11,13,10,18,14,7,12,19,15,6,3,4,5,2,1/E:(1,2)/CRV:12.3,13.3,18.1,19.1/rA:45O1O1NNNNCCCCCCCCC3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s8;s4s7;s3s9;s4;s12;s13;s1s5s12;s14;s14;s5;s2s6s18;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s12;s4;s13;s13;s14;s16;s16;s16;s17;s17;s17;s5;s18;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000131032 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C13H26N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.16469999999987 0 1 AuxInfo=1/0/N:16,17,9,8,11,13,10,18,14,7,12,19,15,6,3,4,5,2,1/E:(1,2)/CRV:12.3,13.3,18.1,19.1/rA:45O1O1NNNNCCCCCCCCC3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s8;s4s7;s3s9;s4;s12;s13;s1s5s12;s14;s14;s5;s2s6s18;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s12;s4;s13;s13;s14;s16;s16;s16;s17;s17;s17;s5;s18;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1738.inp" -scrdir="/scratch/" chk=000131032-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 000131032 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 16 16 14 14 14 14 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 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 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 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 (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| 0.000345 0.000075 0.064658 0.025844 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.509337e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1499.7229312073 242 560 242 74 74 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 45 45 45 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 0 244.16469999999987 AuxInfo=1/0/N:16,17,9,8,11,13,10,18,14,7,12,19,15,6,3,4,5,2,1/E:(1,2)/CRV:12.3,13.3,18.1,19.1/rA:45O1O1NNNNCCCCCCCCC3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s8;s4s7;s3s9;s4;s12;s13;s1s5s12;s14;s14;s5;s2s6s18;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s12;s4;s13;s13;s14;s16;s16;s16;s17;s17;s17;s5;s18;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.911434 0.000000 5.196348 8.530312 0.000000 2.888714 6.101250 3.812140 0.000000 2.311944 2.687141 6.321966 3.645666 0.000000 5.229224 2.324008 9.315621 7.290169 3.687504 0.000000 4.131380 7.842884 1.488938 2.491492 5.421189 8.703451 0.000000 3.681736 8.075185 2.395038 3.110173 5.512881 8.555234 1.550971 0.000000 4.065003 8.104149 2.419601 4.149875 5.757354 8.312861 2.436591 1.551172 0.000000 3.337437 6.402006 2.531013 1.466507 4.088276 7.480464 1.555866 2.571380 3.237259 0.000000 5.264563 8.795370 1.494534 4.685466 6.613461 9.213312 2.456092 2.431922 1.552438 3.444849 0.000000 2.502474 4.816684 5.034695 1.456507 2.464502 6.148526 3.829596 4.269743 5.093850 2.523514 5.768893 0.000000 3.273184 5.337389 6.285166 2.477602 3.250523 6.690420 4.933662 5.224795 6.267088 3.858988 7.055431 1.556666 0.000000 4.731490 6.430280 6.742864 3.097471 4.623586 8.036371 5.411030 5.970136 7.174857 4.454874 7.751202 2.635350 1.554167 0.000000 1.269528 4.061682 5.348990 2.477013 1.380302 4.907312 4.276943 4.280457 4.752838 3.085235 5.693592 1.554809 2.515198 3.953000 0.000000 5.683233 7.241316 8.124149 4.477901 5.625995 8.746818 6.729983 7.107973 8.386333 5.898841 9.081305 3.964906 2.530596 1.548141 5.036049 0.000000 5.552426 6.176416 7.106753 3.738056 4.867253 8.105611 5.967392 6.807847 7.870181 4.811147 8.232280 3.143407 2.578203 1.547030 4.524290 2.546076 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3.196739 4.051342 4.796939 5.654970 2.549484 2.990628 5.901026 5.846123 4.332734 2.676817 0.000000 3.041568 5.965011 6.347760 2.702514 3.680512 6.999302 4.913668 4.903792 6.030321 4.111973 6.986788 2.164712 1.107445 2.187129 2.719319 2.732624 3.526569 4.745570 5.852383 4.909294 3.992193 5.445438 5.785269 6.666566 4.811889 4.374510 7.764753 7.614905 6.684610 3.085048 2.785352 0.000000 3.555172 4.637480 7.170130 3.417435 2.956965 6.032409 5.876114 6.111022 7.017489 4.682885 7.862375 2.177963 1.108792 2.171195 2.680010 2.741409 2.828770 4.098024 4.805400 5.991932 5.268632 6.835573 6.551274 7.760322 5.107014 4.781849 8.775699 8.296785 7.279160 2.493468 3.646316 1.785878 0.000000 4.920211 7.236954 6.130858 2.795289 5.203859 8.775059 4.792288 5.420702 6.741343 4.089244 7.218634 2.895647 2.184766 1.111490 4.308711 2.154850 2.167893 6.561825 7.471071 4.332330 4.915186 5.807212 6.731385 7.562429 4.325291 4.858761 7.915580 7.902743 6.293168 3.280019 2.059673 2.512482 3.087519 0.000000 5.538697 7.699012 8.165455 4.602640 5.869493 8.965041 6.709978 6.867834 8.199017 6.060291 9.017493 4.234328 2.764758 2.205535 5.127827 1.105840 3.517158 6.954192 7.816067 6.339285 6.067771 7.157153 8.117665 8.819384 6.539317 6.586208 9.684457 9.745712 8.476636 4.810547 4.154853 2.501764 3.077056 2.511038 0.000000 6.689974 8.135344 8.631624 5.169053 6.611492 9.753553 7.279182 7.779053 9.117987 6.527450 9.696480 4.817011 3.506317 2.203320 6.019448 1.105720 2.791898 7.851350 8.510830 6.785519 7.139671 8.095274 9.049361 9.870300 6.717531 7.189750 10.383542 10.376421 8.774803 5.038599 4.546948 3.748523 3.769301 2.501081 1.789371 0.000000 5.882059 6.764980 8.843790 5.082761 5.490928 8.280431 7.467857 7.805713 8.984204 6.488355 9.741122 4.275812 2.801060 2.197717 5.151322 1.107296 2.814063 6.578643 7.113068 7.227698 7.007249 8.290404 8.718118 9.708222 6.781566 6.896977 10.539959 10.318617 8.975478 4.484635 4.792966 3.110977 2.550005 3.087603 1.788466 1.787768 0.000000 5.717272 5.529681 7.856046 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1.787577 1.783385 0.000000 3.248193 2.185433 6.716656 3.936979 1.027344 3.820732 5.857417 6.179201 6.470655 4.394094 7.163616 2.634608 3.332126 4.480915 2.122365 5.505840 4.408511 2.114503 2.446822 6.416724 5.545691 7.192117 5.652570 7.277338 4.605354 3.922164 8.235662 7.209034 6.574725 2.238005 4.688209 4.020803 2.897947 5.167910 5.934125 6.415220 5.280704 4.037628 4.121557 5.489357 0.000000 2.810141 3.180301 6.708808 5.050270 2.119922 2.755959 6.102698 5.841685 5.563732 5.055840 6.532798 4.252232 5.167257 6.625649 2.799813 7.593233 6.959066 1.108922 2.185289 6.980888 5.226745 6.864595 4.526392 6.048084 5.599181 4.108153 7.540461 6.409750 6.760477 4.400798 6.035118 5.322425 4.936228 7.086868 7.680032 8.617986 7.466507 6.756943 6.621093 8.061627 2.855930 0.000000 2.800193 3.187270 7.681526 5.244948 2.119687 2.753635 6.781404 6.414667 6.483686 5.718501 7.634430 4.199862 4.572794 6.083257 2.781326 6.733131 6.601022 1.108735 2.187709 7.485065 5.558790 7.332464 5.581279 6.907396 6.372341 4.989756 8.597694 7.715529 7.844547 4.523295 6.101422 4.582667 4.097295 6.702578 6.721542 7.813442 6.451774 6.274186 6.549299 7.692302 2.867711 1.773102 0.000000 5.154826 3.242923 9.357166 7.509440 4.038049 1.018822 8.760503 8.437812 8.108642 7.665593 9.107100 6.468859 7.022122 8.454868 5.083428 9.142308 8.681804 2.630125 2.105352 9.611533 7.747467 9.418675 7.056988 8.453305 8.135264 6.748933 10.087099 8.889895 9.365557 6.485472 8.436144 7.184140 6.433303 9.133671 9.246181 10.188578 8.725780 8.188083 8.507510 9.765828 4.398134 2.664392 2.656285 0.000000 6.200239 2.560142 10.147462 8.118257 4.497006 1.019697 9.574544 9.501954 9.243454 8.298975 10.076929 6.928377 7.430825 8.697768 5.786463 9.373319 8.635387 3.404793 2.070787 10.374134 8.848747 10.536247 8.180678 9.731280 8.568840 7.453897 11.119719 9.797428 10.000755 6.676096 8.988774 7.815229 6.701758 9.490164 9.660783 10.344503 8.830569 7.979213 8.454000 9.662860 4.450765 3.718490 3.718435 1.758176 0.000000 C13H26N4O2 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 0 244.16469999999987 AuxInfo=1/0/N:16,17,9,8,11,13,10,18,14,7,12,19,15,6,3,4,5,2,1/E:(1,2)/CRV:12.3,13.3,18.1,19.1/rA:45O1O1NNNNCCCCCCCCC3CCCC3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s7;s8;s4s7;s3s9;s4;s12;s13;s1s5s12;s14;s14;s5;s2s6s18;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s12;s4;s13;s13;s14;s16;s16;s16;s17;s17;s17;s5;s18;s18;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3243441 0.2119567 0.1430340 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= 13861 NPrTT= 69112 LenC2= 12038 LenP2D= 37291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.96D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 231 231 231 231 231 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -878.803929175783 -878.954155241444 -0.150226065661 -879.078981545415 -0.124826303971 -878.230785275777 0.848196269638 -879.233590953213 -1.002805677436 -879.287878895099 -0.054287941886 -879.303302721759 -0.015423826660 -879.303670425933 -0.000367704175 -879.303678528541 -0.000008102607 -879.303683279705 -0.000004751164 -879.303678745478 0.000004534227 -879.303678927600 -0.000000182121 -879.303678998926 -0.000000071327 -879.303679202989 -0.000000204063 -879.303679222826 -0.000000019837 -879.303679223099 -0.000000000274 -879.303679223144 -0.000000000045 -879.303679223101 0.000000000043 -879.303679223 18 8.749105749573e+02 -5.049897856762e+03 1.795960671374e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654882. IVT= 197644 IEndB= 197644 NGot= 939524096 MDV= 507043547 LenX= 507043547 LenY= 506984542 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= 29403 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439470308. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 1.71D+02 5.36D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 4.33D+01 2.13D+00. 135 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 5.92D-02 2.44D-02. 135 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 3.38D-05 7.68D-04. 63 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 2.11D-09 7.42D-06. 4 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 1.48D-13 4.13D-08. InvSVY: IOpt=1 It= 1 EMax= 3.73D-14 Solved reduced A of dimension 607 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.453 -0.924 187.457 -5.284 8.236 148.139 274.947 2.754 278.732 -26.625 30.470 270.674 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3782.600S 2017-07-17T00:29:53.000+02:00 -18.75874 -18.72465 -14.04539 -14.02287 -13.97136 -13.95610 -10.03000 -9.98970 -9.95589 -9.93479 -9.90685 -9.90649 -9.90559 -9.89979 -9.89418 -9.88248 -9.88197 -9.87255 -9.86402 -0.97180 -0.93831 -0.85245 -0.84201 -0.82357 -0.80454 -0.73093 -0.69401 -0.66800 -0.66355 -0.63535 -0.61368 -0.58472 -0.57475 -0.55280 -0.53421 -0.51625 -0.50916 -0.49846 -0.48888 -0.45274 -0.44261 -0.43816 -0.43350 -0.42539 -0.42127 -0.41004 -0.39910 -0.39019 -0.37530 -0.36444 -0.36246 -0.35990 -0.35175 -0.34149 -0.33664 -0.33385 -0.32884 -0.32461 -0.32100 -0.31276 -0.30669 -0.30030 -0.28341 -0.28192 -0.27787 -0.27681 -0.26747 -0.25695 -0.25398 -0.23265 -0.21484 -0.19314 -0.16166 -0.14200 -0.04428 -0.01845 0.03228 0.06387 0.06602 0.07791 0.08117 0.08931 0.09582 0.10185 0.11302 0.11921 0.12239 0.12858 0.13198 0.13302 0.13654 0.14227 0.14436 0.14936 0.15381 0.15969 0.16166 0.16518 0.16825 0.17219 0.18105 0.18280 0.18815 0.19359 0.19522 0.20013 0.20627 0.21042 0.21297 0.21941 0.22558 0.23883 0.24051 0.24313 0.24831 0.25006 0.25951 0.26513 0.26963 0.27650 0.27834 0.28778 0.29576 0.30270 0.31229 0.31476 0.31636 0.32144 0.32822 0.33769 0.33952 0.34906 0.35518 0.36765 0.36995 0.37605 0.38508 0.39342 0.40363 0.41547 0.42352 0.42437 0.42755 0.43937 0.44849 0.45017 0.46220 0.46844 0.47175 0.47606 0.48061 0.48722 0.49077 0.49685 0.50996 0.51710 0.52519 0.53195 0.55813 0.57052 0.57883 0.59948 0.61590 0.64027 0.67564 0.68588 0.71400 0.74057 0.75352 0.76582 0.76984 0.78154 0.79014 0.80630 0.82440 0.83310 0.85052 0.85828 0.87907 0.88365 0.89840 0.91180 0.92665 0.94218 0.95768 0.96352 0.97476 0.97925 0.99042 1.01062 1.02663 1.03213 1.05074 1.06342 1.06364 1.07359 1.07975 1.09449 1.10319 1.10803 1.11455 1.12610 1.13407 1.14372 1.16312 1.17553 1.20034 1.22506 1.23915 1.25559 1.26388 1.28785 1.32976 1.33359 1.34721 1.36669 1.40376 1.44911 1.50438 1.55991 1.62122 1.63323 1.77728 22.39181 22.45040 22.50311 22.54912 22.57184 22.57330 22.63291 22.63764 22.65264 22.66120 22.67388 22.68991 22.69937 31.42303 31.50448 31.53824 31.54870 41.51747 41.59236 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 O O N N N N 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 H H H H -0.260759 -0.274194 -0.333338 -0.349239 -0.376819 -0.601223 -0.102150 -0.450814 -0.455260 -0.426763 -0.405924 -0.132555 -0.454075 -0.001672 0.182356 -0.714294 -0.723746 -0.425020 0.206096 0.211482 0.281715 0.205020 0.215015 0.222334 0.186212 0.226104 0.207299 0.199215 0.248264 0.196391 0.251578 0.239609 0.194243 0.183767 0.219674 0.214531 0.207066 0.208894 0.226987 0.214418 0.342776 0.261562 0.261871 0.328216 0.345152 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 O O N N N N C C C C C C C C C C C C C -0.260759 -0.274194 -0.085075 -0.097661 -0.034043 0.072146 0.109332 0.035921 -0.017912 -0.014447 0.000590 0.063837 -0.020222 0.182095 0.182356 -0.073024 -0.073447 0.098413 0.206096 0.00000 -1.67648480e+00 -7.73984993e-01 4.45777780e-02 1.86453084e+02 -9.23621548e-01 1.87457496e+02 -5.28363753e+00 8.23553189e+00 1.48139062e+02 -21.7984 -12.4664 -4.7211 -0.0002 0.0003 0.0005 6.1871 13.5042 30.4224 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.0387 10.9770 30.0133 34.8602 38.5731 43.3029 61.9056 73.4077 89.5039 95.8780 120.6240 134.3335 181.1175 190.8239 203.7063 225.0670 226.1071 237.5650 265.4721 269.1281 296.5493 328.8122 351.9790 388.9696 412.6531 427.0260 448.0175 463.5920 473.3146 517.0763 535.4794 550.1558 589.8815 600.7406 629.6885 664.4223 700.7204 725.9817 739.7146 808.0796 817.4361 835.5747 854.2345 866.6618 888.7157 913.3586 913.5000 929.9433 938.7181 948.0658 961.2315 974.1301 986.6073 990.2892 1024.2190 1054.2778 1061.0072 1074.1114 1103.4886 1117.0048 1120.1230 1127.8580 1147.2106 1157.7675 1174.5670 1182.7188 1199.6755 1201.8446 1205.8076 1213.3189 1220.6058 1237.1109 1270.4435 1273.2290 1282.6938 1293.5533 1297.4359 1305.3457 1315.2569 1328.3478 1334.3181 1344.7103 1350.0634 1365.8966 1378.4892 1380.5953 1396.5240 1407.5123 1448.4950 1452.7801 1465.3864 1468.2871 1468.6655 1469.1947 1471.1144 1475.6301 1480.1631 1481.8668 1488.9371 1499.8029 1594.4989 1610.1828 1653.4260 2804.1294 2835.1999 2937.0815 2949.6389 2950.9496 2967.2398 2969.6070 2970.0746 2978.2221 2994.6116 3006.8771 3008.5491 3012.3606 3025.1937 3042.0362 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