Gaussian 09 GINC-KIMIK2063 CBGUSER 000216186 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 276.1601999999998 0 1 AuxInfo=1/0/N:10,9,18,20,11,14,17,15,8,13,21,19,12,16,6,7,5,4,1,2,3/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,19.1,21.1/rA:39O1OO1OONNCCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s6s10;s1s7s8;s7;s13;s14;s2s3s13;s15;s15;s4s17;s18;s5s19s20;s8;s9;s9;s10;s10;s11;s11;s6;s13;s7;s14;s14;s17;s18;s20;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25544.inp" -scrdir="/scratch/" chk=000216186.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216186 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 13 14 14 14 15 15 17 17 18 18 19 20 20 12 16 37 16 19 38 21 39 8 11 29 12 13 31 9 12 22 10 23 24 11 25 26 27 28 14 16 30 15 32 33 17 18 19 34 20 35 21 21 36 1.2163 1.3771 0.9954 1.2038 1.3698 0.9992 1.3728 0.9909 1.5036 1.5019 1.0342 1.4041 1.4734 1.0191 1.5477 1.534 1.1199 1.5394 1.1009 1.1089 1.5451 1.1037 1.1023 1.106 1.1103 1.5449 1.5321 1.1351 1.504 1.1117 1.1113 1.4093 1.3957 1.392 1.0879 1.4043 1.0887 1.4246 1.3929 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 19 21 8 8 11 12 12 13 6 6 6 9 9 12 8 8 8 10 10 23 9 9 9 11 11 25 6 6 6 10 10 27 1 1 7 7 7 7 14 14 16 13 13 13 15 15 32 14 14 17 2 2 3 15 15 19 15 15 20 4 4 17 18 18 21 5 5 19 2 4 5 6 6 6 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 37 38 39 11 29 29 13 31 31 9 12 22 12 22 22 10 23 24 23 24 24 11 25 26 25 26 26 10 27 28 27 28 28 7 8 8 14 16 30 16 30 30 15 32 33 32 33 33 17 18 18 3 13 13 19 34 34 20 35 35 17 21 21 21 36 36 19 20 20 112.6999 110.9712 111.1267 104.9602 109.3582 108.7445 120.1977 121.6754 115.7474 107.5095 109.3635 107.0451 111.8248 109.5461 111.3626 105.4475 111.3818 110.7793 112.0192 110.8943 106.4072 106.1636 110.7801 111.4522 111.1281 111.102 106.2962 107.9118 110.7384 107.6655 112.3694 110.893 107.1798 120.9947 124.3445 114.6519 112.6889 108.3826 108.9688 108.7409 109.8902 108.0534 111.1531 110.2843 109.2964 110.3638 110.5885 104.978 119.3333 120.636 120.0266 120.2784 110.6884 129.0173 119.692 120.5537 119.7499 120.6276 120.498 118.8732 123.3324 116.5694 120.0967 119.6618 119.8004 120.5348 116.0296 124.0985 119.8716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 38 38 39 39 11 11 11 29 29 29 8 8 8 29 29 29 13 13 31 31 12 12 12 31 31 31 6 6 6 12 12 12 22 22 22 6 6 9 9 22 22 8 8 8 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 7 7 7 16 16 16 30 30 30 7 7 14 14 30 30 13 13 32 32 33 33 14 14 18 18 14 14 17 17 15 15 34 34 15 15 35 35 4 4 17 17 18 18 36 36 2 2 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 16 16 19 19 21 21 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 3 13 17 21 19 20 9 12 22 9 12 22 10 27 28 10 27 28 1 8 1 8 14 16 30 14 16 30 10 23 24 10 23 24 10 23 24 1 7 1 7 1 7 11 25 26 11 25 26 11 25 26 6 27 28 6 27 28 6 27 28 15 32 33 15 32 33 15 32 33 2 3 2 3 2 3 17 18 17 18 17 18 19 34 19 34 20 35 20 35 4 21 4 21 21 36 21 36 5 20 5 20 5 19 5 19 -2.3196 179.0015 -5.1195 174.4435 -179.2294 0.566 28.6754 150.2815 -88.9483 -87.8397 33.7664 154.5367 -26.2282 -149.5989 93.5257 90.7078 -32.6629 -149.5383 13.2556 -167.7804 175.0 -6.0359 108.2389 -131.3701 -14.0124 -54.5449 65.8461 -176.7962 -20.0968 -141.8265 99.9436 -140.1532 98.1171 -20.1128 95.8901 -25.8396 -144.0695 -84.3053 96.7703 34.6591 -144.2653 157.59 -21.3345 3.7676 124.5238 -117.3395 125.0838 -114.1601 3.9767 -116.197 4.5592 122.6959 13.8215 136.1952 -103.8721 -106.7097 15.6641 135.5968 135.1536 -102.4726 17.4601 -65.0939 57.6443 172.5636 174.7211 -62.5407 52.3786 56.6371 179.3753 -65.7054 -50.639 130.8294 72.179 -106.3526 -168.5818 12.8867 80.072 -99.1851 -42.6203 138.1225 -158.3368 22.4061 -177.8472 1.3919 1.4146 -179.3464 179.1248 -0.4657 -0.1272 -179.7177 177.7762 -1.7721 -1.469 178.9827 -0.7937 179.8196 178.8034 -0.5834 1.0826 -178.7221 -179.3394 0.856 -179.3567 0.4313 0.0254 179.8134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 234 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11744 LenP2D= 37432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.92D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00227 0.00377 0.00461 0.00538 0.00915 0.01083 0.01295 0.01623 0.01863 0.01958 0.01990 0.02006 0.02031 0.02065 0.02084 0.02124 0.02133 0.02134 0.02190 0.02343 0.03149 0.03810 0.03934 0.04166 0.04231 0.04322 0.04554 0.04673 0.05086 0.05171 0.05392 0.05549 0.05744 0.05855 0.05973 0.06525 0.07044 0.07131 0.07356 0.07839 0.08531 0.08737 0.09098 0.09713 0.11376 0.13735 0.14599 0.15153 0.15877 0.15984 0.15998 0.16014 0.16232 0.17037 0.19146 0.19913 0.21122 0.21350 0.22291 0.22355 0.23155 0.23706 0.24128 0.24527 0.24933 0.25041 0.26008 0.26448 0.27245 0.27995 0.28133 0.28742 0.29583 0.30140 0.30588 0.31141 0.31540 0.31892 0.32418 0.32492 0.32620 0.32723 0.33021 0.33266 0.33307 0.33451 0.33577 0.34716 0.34944 0.35091 0.35348 0.38211 0.40040 0.42013 0.42500 0.43369 0.44511 0.45118 0.45448 0.45792 0.47069 0.48113 0.48716 0.49332 0.50204 0.70836 0.84804 0.98290 1.36678 4.09752 RFO step: Lambda=-4.73453630D-07. 1 2 3 0.00166605 0.00000216 0.00000000 0.00000171 0.00000047 0.00000047 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 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 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 2.39847 2.66056 1.88024 2.35553 2.61878 2.00328 2.65510 1.87124 2.84339 2.83402 1.96329 2.60831 2.77134 1.93187 2.95470 2.91002 2.09252 2.95601 2.08537 2.08623 2.95380 2.08536 2.08578 2.08288 2.08746 3.00103 2.87744 2.08402 2.86910 2.09424 2.08894 2.67823 2.67243 2.67260 2.06983 2.67483 2.07104 2.69870 2.67209 2.07639 1.91137 1.87900 1.91750 1.83364 1.85761 1.93968 2.13859 2.08769 2.04098 1.83647 1.88215 1.88684 1.98376 1.92805 1.94061 1.83367 1.94770 1.90219 1.96395 1.93087 1.88504 1.83528 1.92717 1.95337 1.93802 1.93569 1.87539 1.86178 1.91416 1.88681 1.98379 1.93352 1.88180 2.16138 2.09648 2.02509 1.94747 1.95891 1.87581 1.88675 1.89781 1.89573 1.95668 1.87356 1.87458 1.94587 1.93232 1.87712 2.09526 2.12480 2.06147 2.13617 1.94306 2.20131 2.13971 2.10096 2.04211 2.09635 2.09805 2.08878 2.10803 2.11417 2.06027 2.11303 2.08718 2.08222 2.05012 2.14581 2.08686 -0.01322 -3.08106 -0.76186 2.33840 -3.13783 -0.02666 0.63528 2.75820 -1.42513 -1.42330 0.69962 2.79948 -0.57061 -2.72619 1.50954 1.43155 -0.72403 -2.77149 0.25638 -2.86191 -3.08192 0.08298 1.76729 -2.39505 -0.31180 -1.18254 0.93831 3.02155 -0.45190 -2.58507 1.61781 -2.50729 1.64272 -0.43759 1.58051 -0.55266 -2.63297 -0.79891 2.32030 1.22987 -1.93410 -2.86460 0.25461 0.10540 2.19717 -1.99768 2.22800 -1.96342 0.12492 -1.94490 0.14687 2.23521 0.27910 2.39082 -1.77043 -1.80544 0.30627 2.42821 2.39380 -1.77767 0.34426 -1.07999 1.06261 3.07680 3.04105 -1.09954 0.91466 0.98599 3.12859 -1.14040 -0.52977 2.68893 1.62547 -1.43901 -2.60132 0.61738 1.20806 -1.87061 -0.89305 2.31146 -2.98210 0.22242 -2.96659 0.14363 0.11434 -3.05863 3.07103 -0.06570 -0.00882 3.13764 2.95541 -0.14610 -0.15580 3.02587 -0.06040 3.12320 3.07635 -0.02323 0.08347 -3.02878 -3.09836 0.07258 -3.08300 0.02756 0.01670 3.12726 -0.00001 -0.00006 -0.00001 0.00005 -0.00011 0.00001 -0.00001 0.00000 0.00006 0.00002 0.00002 0.00003 0.00006 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00007 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00012 0.00000 0.00001 0.00000 -0.00002 0.00011 -0.00005 -0.00004 -0.00004 0.00005 0.00002 -0.00004 0.00000 0.00001 0.00004 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00005 0.00006 0.00031 -0.00009 -0.00007 -0.00020 -0.00001 0.00006 0.00043 -0.00009 -0.00017 -0.00012 -0.00012 0.00006 0.00012 -0.00011 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00005 0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00006 -0.00015 0.00006 -0.00003 0.00020 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0.00046 0.00036 0.00128 0.00144 0.00171 0.00188 0.00116 0.00133 -0.00112 -0.00125 -0.00123 -0.00136 -0.00124 -0.00137 -0.00009 -0.00006 0.00003 0.00006 0.00018 0.00009 0.00005 -0.00004 -0.00014 -0.00005 -0.00017 -0.00007 -0.00013 0.00005 -0.00004 0.00014 0.00003 0.00007 -0.00007 -0.00003 0.00017 0.00012 -0.00001 -0.00006 -0.00004 -0.00039 0.00000 0.00020 0.00009 0.00026 0.00004 0.00001 0.00003 0.00019 0.00004 -0.00006 -0.00016 -0.00002 -0.00014 -0.00004 0.00002 -0.00010 -0.00001 0.00003 0.00026 0.00000 0.00000 -0.00004 -0.00001 0.00026 -0.00008 -0.00006 0.00001 0.00002 -0.00003 0.00005 0.00001 -0.00007 -0.00005 0.00004 0.00000 -0.00001 0.00002 0.00001 0.00010 -0.00043 -0.00003 0.00010 -0.00002 0.00003 0.00016 -0.00017 0.00016 -0.00030 0.00005 -0.00004 -0.00013 0.00003 0.00036 -0.00008 0.00027 -0.00031 0.00009 -0.00008 0.00008 0.00002 0.00009 -0.00006 0.00015 -0.00017 -0.00002 0.00011 -0.00004 -0.00006 0.00001 -0.00006 0.00003 0.00015 -0.00022 0.00007 0.00018 0.00032 -0.00004 -0.00009 -0.00033 -0.00007 0.00024 -0.00006 -0.00019 -0.00006 0.00004 0.00002 0.00008 -0.00006 -0.00002 0.00001 0.00033 -0.00032 -0.00005 -0.00002 0.00007 0.00003 -0.00003 0.00000 -0.00013 0.00001 0.00011 -0.00001 0.00000 0.00001 0.00007 -0.00001 -0.00006 0.00013 -0.00015 0.00048 0.00025 -0.00067 -0.00074 0.00066 0.00037 0.00081 0.00060 0.00030 0.00074 0.00127 0.00121 0.00123 0.00131 0.00125 0.00127 -0.00014 0.00014 0.00076 0.00105 0.00077 0.00101 0.00109 -0.00008 0.00016 0.00025 -0.00231 -0.00252 -0.00259 -0.00211 -0.00233 -0.00240 -0.00251 -0.00273 -0.00280 0.00007 -0.00020 -0.00034 -0.00061 -0.00012 -0.00039 0.00300 0.00323 0.00322 0.00333 0.00356 0.00355 0.00345 0.00368 0.00367 -0.00269 -0.00265 -0.00265 -0.00288 -0.00284 -0.00284 -0.00284 -0.00280 -0.00280 0.00052 0.00055 0.00046 0.00006 0.00009 0.00000 0.00037 0.00040 0.00031 0.00142 0.00112 0.00180 0.00149 0.00132 0.00101 -0.00110 -0.00128 -0.00114 -0.00132 -0.00116 -0.00134 -0.00010 -0.00013 0.00007 0.00004 0.00019 0.00009 0.00000 -0.00009 -0.00030 -0.00007 -0.00027 -0.00004 -0.00009 0.00007 0.00000 0.00016 0.00014 0.00021 -0.00009 -0.00002 0.00018 0.00010 0.00001 -0.00006 2.39843 2.66017 1.88024 2.35572 2.61887 2.00354 2.65514 1.87125 2.84341 2.83421 1.96333 2.60825 2.77117 1.93185 2.95456 2.90998 2.09255 2.95591 2.08535 2.08626 2.95406 2.08536 2.08578 2.08284 2.08745 3.00129 2.87737 2.08396 2.86910 2.09426 2.08891 2.67828 2.67244 2.67253 2.06978 2.67487 2.07104 2.69870 2.67211 2.07640 1.91147 1.87857 1.91748 1.83373 1.85759 1.93971 2.13876 2.08752 2.04114 1.83617 1.88220 1.88680 1.98363 1.92807 1.94098 1.83359 1.94797 1.90188 1.96404 1.93080 1.88512 1.83530 1.92725 1.95331 1.93817 1.93552 1.87537 1.86189 1.91412 1.88675 1.98381 1.93346 1.88183 2.16153 2.09626 2.02516 1.94765 1.95923 1.87577 1.88667 1.89748 1.89566 1.95692 1.87350 1.87439 1.94580 1.93236 1.87714 2.09534 2.12474 2.06145 2.13618 1.94339 2.20099 2.13966 2.10094 2.04219 2.09638 2.09801 2.08878 2.10790 2.11418 2.06038 2.11301 2.08718 2.08223 2.05019 2.14580 2.08679 -0.01309 -3.08120 -0.76138 2.33865 -3.13850 -0.02740 0.63594 2.75856 -1.42432 -1.42270 0.69992 2.80022 -0.56934 -2.72498 1.51077 1.43285 -0.72279 -2.77022 0.25623 -2.86176 -3.08116 0.08402 1.76806 -2.39404 -0.31071 -1.18262 0.93848 3.02180 -0.45421 -2.58759 1.61521 -2.50940 1.64040 -0.43998 1.57799 -0.55539 -2.63577 -0.79884 2.32010 1.22953 -1.93471 -2.86472 0.25422 0.10840 2.20040 -1.99445 2.23133 -1.95986 0.12848 -1.94145 0.15055 2.23888 0.27642 2.38817 -1.77308 -1.80832 0.30343 2.42537 2.39096 -1.78047 0.34147 -1.07947 1.06317 3.07726 3.04111 -1.09944 0.91465 0.98636 3.12900 -1.14010 -0.52835 2.69005 1.62727 -1.43752 -2.60000 0.61840 1.20697 -1.87189 -0.89419 2.31014 -2.98325 0.22108 -2.96669 0.14350 0.11441 -3.05859 3.07121 -0.06561 -0.00881 3.13755 2.95511 -0.14617 -0.15607 3.02583 -0.06050 3.12327 3.07635 -0.02307 0.08361 -3.02856 -3.09845 0.07257 -3.08282 0.02766 0.01671 3.12720 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000426 0.000059 0.009679 0.001666 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.779375e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 13 14 14 14 15 15 17 17 18 18 19 20 20 12 16 37 16 19 38 21 39 8 11 29 12 13 31 9 12 22 10 23 24 11 25 26 27 28 14 16 30 15 32 33 17 18 19 34 20 35 21 21 36 1.2692 1.4079 0.995 1.2465 1.3858 1.0601 1.405 0.9902 1.5047 1.4997 1.0389 1.3803 1.4665 1.0223 1.5636 1.5399 1.1073 1.5643 1.1035 1.104 1.5631 1.1035 1.1037 1.1022 1.1046 1.5881 1.5227 1.1028 1.5183 1.1082 1.1054 1.4173 1.4142 1.4143 1.0953 1.4155 1.0959 1.4281 1.414 1.0988 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 19 21 8 8 11 12 12 13 6 6 6 9 9 12 8 8 8 10 10 23 9 9 9 11 11 25 6 6 6 10 10 27 1 1 7 7 7 7 14 14 16 13 13 13 15 15 32 14 14 17 2 2 3 15 15 19 15 15 20 4 4 17 18 18 21 5 5 19 2 4 5 6 6 6 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 37 38 39 11 29 29 13 31 31 9 12 22 12 22 22 10 23 24 23 24 24 11 25 26 25 26 26 10 27 28 27 28 28 7 8 8 14 16 30 16 30 30 15 32 33 32 33 33 17 18 18 3 13 13 19 34 34 20 35 35 17 21 21 21 36 36 19 20 20 109.5132 107.6586 109.8649 105.0597 106.4334 111.1357 122.5324 119.6158 116.9395 105.2218 107.8393 108.1081 113.6612 110.4691 111.1889 105.0615 111.595 108.9874 112.5259 110.6309 108.0046 105.1541 110.4185 111.9198 111.0406 110.907 107.4519 106.6723 109.6732 108.1062 113.6631 110.7827 107.8191 123.8381 120.1195 116.0291 111.5819 112.2373 107.476 108.103 108.7368 108.6173 112.1094 107.347 107.4057 111.4899 110.7138 107.551 120.0496 121.742 118.1137 122.3933 111.3293 126.1256 122.5966 120.3759 117.0045 120.1119 120.2092 119.6784 120.7811 121.1332 118.0449 121.0676 119.5867 119.3025 117.4634 122.9458 119.5681 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 38 38 39 39 11 11 11 29 29 29 8 8 8 29 29 29 13 13 31 31 12 12 12 31 31 31 6 6 6 12 12 12 22 22 22 6 6 9 9 22 22 8 8 8 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 7 7 7 16 16 16 30 30 30 7 7 14 14 30 30 13 13 32 32 33 33 14 14 18 18 14 14 17 17 15 15 34 34 15 15 35 35 4 4 17 17 18 18 36 2 2 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 16 16 19 19 21 21 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 3 13 17 21 19 20 9 12 22 9 12 22 10 27 28 10 27 28 1 8 1 8 14 16 30 14 16 30 10 23 24 10 23 24 10 23 24 1 7 1 7 1 7 11 25 26 11 25 26 11 25 26 6 27 28 6 27 28 6 27 28 15 32 33 15 32 33 15 32 33 2 3 2 3 2 3 17 18 17 18 17 18 19 34 19 34 20 35 20 35 4 21 4 21 21 36 21 36 5 20 5 20 5 19 5 -0.7576 -176.5316 -43.6515 133.9804 -179.7844 -1.5272 36.3986 158.033 -81.6539 -81.5492 40.0852 160.3983 -32.6937 -156.1992 86.4902 82.0215 -41.484 -158.7946 14.6893 -163.9751 -176.5813 4.7543 101.2584 -137.2261 -17.865 -67.7543 53.7613 173.1223 -25.8919 -148.1136 92.6936 -143.6572 94.1211 -25.0718 90.5563 -31.6654 -150.8582 -45.7741 132.9434 70.4666 -110.8159 -164.1295 14.588 6.0391 125.8885 -114.4584 127.6551 -112.4955 7.1576 -111.4343 8.4151 128.0681 15.9913 136.9837 -101.4381 -103.4444 17.548 139.1262 137.1544 -101.8533 19.7249 -61.8789 60.8832 176.2879 174.2391 -62.9987 52.4059 56.493 179.2552 -65.3402 -30.3538 154.0643 93.1326 -82.4492 -149.0447 35.3735 69.2169 -107.1779 -51.1681 132.437 -170.8616 12.7435 -169.9731 8.2293 6.5511 -175.2466 175.9569 -3.7644 -0.5052 179.7735 169.3324 -8.371 -8.927 173.3697 -3.4609 178.9464 176.2619 -1.3308 4.7823 -173.5361 -177.5228 4.1587 -176.6428 1.5791 0.9566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 276.1601999999998 AuxInfo=1/0/N:10,9,18,20,11,14,17,15,8,13,21,19,12,16,6,7,5,4,1,2,3/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,19.1,21.1/rA:39O1OO1OONNCCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s6s10;s1s7s8;s7;s13;s14;s2s3s13;s15;s15;s4s17;s18;s5s19s20;s8;s9;s9;s10;s10;s11;s11;s6;s13;s7;s14;s14;s17;s18;s20;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.745669 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0.31019 1.13246 0.85921 0.97645 0.82479 1.13737 1.05400 1.21914 0.32100 0.30226 0.35362 1.13226 0.85946 0.94620 0.89694 1.20275 1.10730 1.15917 0.40760 0.34017 0.36275 1.13228 0.85945 0.94931 0.88989 1.07862 1.21769 1.17119 0.30189 0.43252 0.36448 1.15952 0.83075 0.84616 0.79933 0.91491 0.94280 1.13927 0.14697 0.15980 0.38792 1.15920 0.83106 0.82464 0.74427 1.17507 0.94018 0.98463 0.48769 0.10294 0.15265 1.17438 0.81400 0.73155 0.61928 0.80152 0.88224 0.90917 0.07570 0.07983 0.18701 1.17428 0.81421 0.72478 0.61996 0.90579 0.84039 0.92530 0.18215 0.06740 0.21629 1.17429 0.81425 0.72748 0.60053 0.86580 0.89563 0.90628 0.12141 0.14868 0.18536 1.17436 0.81422 0.73448 0.62269 0.92425 0.76938 0.92867 0.20331 0.07697 0.20480 1.17450 0.81393 0.79198 0.23741 0.73578 0.89708 0.86827 0.15535 0.06317 0.03345 1.17434 0.81403 0.73153 0.60850 0.86506 0.78050 0.95658 0.03656 -0.02126 0.21352 1.17424 0.81410 0.71992 0.72122 0.85979 0.90581 0.92118 0.08101 0.21677 0.23705 1.17432 0.81394 0.75233 0.36110 0.87362 0.87159 0.86724 -0.09135 -0.14780 -0.09743 1.17461 0.81380 0.81012 0.22386 0.86592 0.80129 0.78764 0.14060 0.14772 0.07835 1.17427 0.81398 0.74305 0.53054 0.88704 0.88793 0.88650 0.18181 0.16824 0.26368 1.17433 0.81405 0.74746 0.54934 0.87965 0.89080 0.86730 0.12988 0.22973 0.16934 1.17434 0.81393 0.77042 0.29767 0.91814 0.79636 0.85755 0.08535 0.07111 0.06285 1.17429 0.81411 0.74453 0.51488 0.90286 0.87490 0.87636 0.16461 0.09695 0.19923 1.17434 0.81396 0.77099 0.30900 0.79268 0.88333 0.89363 0.05043 0.07563 0.09953 0.51422 0.25471 0.51633 0.25824 0.50869 0.22200 0.51580 0.25314 0.51639 0.25753 0.51442 0.24524 0.51600 0.26723 0.50119 0.19577 0.49070 0.19859 0.49362 0.19108 0.50934 0.25730 0.50992 0.25559 0.51666 0.22913 0.51932 0.24366 0.51771 0.25792 0.46904 0.14427 0.47181 0.15612 0.48407 0.16045 0.9194 -0.3131 2.5477 2.7266 -122.8938 -114.2300 -120.3093 -9.7154 22.5313 1.5264 -3.7495 4.9144 -1.1649 -9.7154 22.5313 1.5264 -10.8931 -31.3113 26.6371 -1.6848 26.8437 -6.6748 -30.9799 9.4884 23.2363 40.2711 -3594.3787 -3832.6854 -641.9983 -223.5212 336.4332 -144.3707 121.3196 -60.2105 50.0770 -1336.6869 -613.2171 -737.2394 108.2292 89.2741 -22.7233 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.1601999999998 AuxInfo=1/0/N:10,9,18,20,11,14,17,15,8,13,21,19,12,16,6,7,5,4,1,2,3/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,19.1,21.1/rA:39O1OO1OONNCCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s6s10;s1s7s8;s7;s13;s14;s2s3s13;s15;s15;s4s17;s18;s5s19s20;s8;s9;s9;s10;s10;s11;s11;s6;s13;s7;s14;s14;s17;s18;s20;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.755995 0.000000 4.907426 2.327293 0.000000 4.298518 7.079636 7.777889 0.000000 5.492574 8.622216 8.618633 2.795057 0.000000 2.832143 6.168556 7.102695 2.646291 4.915467 0.000000 2.338170 2.682741 3.636615 4.658907 6.335659 3.578326 0.000000 2.437987 4.882067 6.049155 3.695343 5.976551 1.504657 2.478285 0.000000 3.173171 5.570240 6.787502 5.011770 7.249198 2.438051 3.541433 1.563558 0.000000 4.193061 7.043998 8.268659 4.951986 7.242408 2.457111 4.869831 2.482479 1.564251 0.000000 4.091228 7.244756 8.383033 3.552951 5.897677 1.499701 4.810388 2.384472 2.483638 1.563082 0.000000 1.269214 3.982982 4.701940 4.038385 5.768231 2.460687 1.380259 1.539916 2.597816 3.794901 3.712391 0.000000 2.896196 2.420797 2.471891 5.328053 6.439152 4.737082 1.466529 3.850242 4.909482 6.236656 6.094143 2.496587 0.000000 3.877526 3.256801 3.234322 4.956640 5.772310 5.181492 2.527057 4.598045 5.929758 7.070269 6.604448 3.465031 1.588076 0.000000 3.656313 4.609576 4.591110 3.737891 4.259729 4.524239 3.051941 4.396058 5.866967 6.740534 5.985582 3.442693 2.577221 1.518260 0.000000 4.118620 1.407909 1.246491 6.779864 7.923766 6.030667 2.481817 4.923172 5.732987 7.196575 7.278899 3.674907 1.522676 2.518587 3.880095 0.000000 3.488365 5.057720 5.553716 2.434466 3.706030 3.428341 3.013923 3.542304 5.092598 5.739156 4.808844 3.061544 3.220740 2.543369 1.417258 4.621263 0.000000 4.313324 5.753947 5.243407 4.229675 3.764850 5.360854 4.267884 5.479053 6.900883 7.675573 6.825932 4.460911 3.582701 2.562071 1.414188 4.805359 2.428470 0.000000 3.913665 6.408845 6.807546 1.385800 2.421618 3.263787 4.135602 3.953361 5.419120 5.713323 4.510655 3.761021 4.449681 3.856285 2.483630 5.920443 1.414277 2.849512 0.000000 4.745784 6.991640 6.582094 3.727965 2.476775 5.314435 5.162548 5.810303 7.216492 7.727050 6.677633 5.029291 4.748496 3.855474 2.451927 6.090814 2.792294 1.415459 2.455967 0.000000 4.568826 7.280264 7.265401 2.450783 1.405017 4.391036 5.117248 5.164057 6.561028 6.831916 5.619004 4.740756 5.107591 4.369944 2.855613 6.568947 2.436969 2.463464 1.428091 1.414009 0.000000 3.330606 4.644259 6.147707 3.759602 6.277602 2.127403 2.570422 1.107315 2.209474 2.990818 2.788063 2.197758 3.983687 4.526552 4.434338 4.937376 3.487909 5.669538 4.059482 6.076165 5.407733 0.000000 3.927713 5.286556 6.771085 5.793618 8.155561 3.358968 3.734675 2.220935 1.103528 2.233221 3.306565 3.153808 5.129830 6.212506 6.375367 5.699591 5.659420 7.526199 6.165950 7.979569 7.382146 2.423262 0.000000 2.798673 5.649480 6.547612 5.518966 7.444210 2.951673 3.665524 2.187861 1.103986 2.209663 3.171964 2.620552 4.852800 6.046816 6.028045 5.626697 5.446898 6.936358 5.770700 7.277078 6.752583 3.064920 1.785969 0.000000 4.453949 7.745730 8.770311 5.561695 7.578081 3.085891 5.542142 3.275430 2.206601 1.103523 2.213496 4.347456 6.819475 7.741832 7.367509 7.782234 6.439817 8.177050 6.304149 8.152630 7.277747 3.972936 2.922616 2.343142 0.000000 5.178584 7.477131 8.924756 5.625868 8.078169 3.316333 5.532013 3.207032 2.225806 1.103750 2.211969 4.623191 6.961370 7.772627 7.519334 7.812035 6.461474 8.540296 6.481215 8.619775 7.680145 3.396963 2.402447 3.002522 1.779494 0.000000 4.589949 8.195425 9.165412 3.695259 5.693858 2.139379 5.663140 3.326138 3.370019 2.245228 1.102210 4.467610 6.847086 7.296696 6.509315 8.112061 5.330617 7.168154 4.757892 6.815510 5.670489 3.832304 4.269099 3.840076 2.421809 2.875193 0.000000 4.867128 7.438708 8.789752 3.548966 6.132649 2.121087 5.154880 2.831475 3.090791 2.211052 1.104635 4.270249 6.476480 6.825468 6.215195 7.622235 4.924674 7.142089 4.647153 6.995975 5.864690 2.799032 3.652724 3.983925 3.043730 2.375361 1.783327 0.000000 2.328409 6.414257 7.023411 2.920418 4.636978 1.038927 3.751394 2.056170 2.776215 2.858944 2.109998 2.461903 4.717997 5.244037 4.508708 6.065380 3.609922 5.133747 3.319443 5.007088 4.175186 2.944144 3.824067 2.899230 3.147965 3.881247 2.356070 2.975950 0.000000 2.440397 3.295457 2.683299 5.455622 6.224635 4.798496 2.082855 4.085920 5.036593 6.319119 6.189738 2.565551 1.102815 2.205295 2.786816 2.146373 3.528661 3.427793 4.528535 4.499738 4.962843 4.488050 5.415915 4.765330 6.741364 7.162792 6.815683 6.733621 4.538360 0.000000 3.239047 2.424541 3.995149 4.882439 6.840813 3.839981 1.022303 2.610232 3.626714 4.925748 4.902931 2.084428 2.134073 2.882993 3.524426 2.752833 3.313943 4.870028 4.498996 5.770028 5.629882 2.274499 3.575831 3.990373 5.739556 5.405254 5.864408 5.048187 4.256279 2.992020 0.000000 4.568700 3.007071 3.591630 5.163603 6.296388 5.440704 2.759759 4.752962 6.093321 7.221046 6.760509 3.878353 2.190805 1.108224 2.183129 2.746531 2.814157 3.361982 4.206701 4.563741 4.915009 4.420018 6.226937 6.374984 8.010081 7.791496 7.545339 6.815024 5.702701 3.095867 2.703582 0.000000 4.615344 3.615333 2.937840 5.864407 6.285598 6.199403 3.447584 5.631840 6.906847 8.089316 7.647240 4.388572 2.189565 1.105418 2.171244 2.658144 3.455074 2.670099 4.652668 4.080642 4.895414 5.611205 7.180120 6.924633 8.708635 8.820292 8.299480 7.907402 6.166667 2.539798 3.843251 1.785763 0.000000 3.593571 4.600890 5.552984 2.634934 4.561822 3.128293 2.615995 2.972191 4.523970 5.209890 4.381999 2.797532 3.205188 2.760871 2.185921 4.467834 1.095305 3.428485 2.146302 3.885401 3.414187 2.633510 4.942341 5.047533 6.041550 5.800778 5.082345 4.348993 3.593212 3.765116 2.607839 2.682942 3.816493 0.000000 4.891421 5.867998 4.952997 5.322831 4.648434 6.312225 4.786153 6.303637 7.663102 8.547746 7.797638 5.125870 3.799663 2.786647 2.181901 4.775513 3.429666 1.095946 3.944602 2.177333 3.449558 6.515818 8.242076 7.602448 9.012710 9.429529 8.154039 8.156773 6.026527 3.544495 5.422001 3.651983 2.439657 4.348303 0.000000 5.569592 7.897985 7.251848 4.617654 2.724911 6.253906 6.157756 6.818382 8.173395 8.642173 7.578670 5.995619 5.628521 4.737878 3.444168 6.901843 3.890915 2.178678 3.449338 1.098778 2.174291 7.141749 8.975524 8.160702 8.988385 9.568084 7.613328 7.938500 5.849518 5.262207 6.811777 5.491140 4.772694 4.983491 2.500706 0.000000 5.646239 0.994980 2.410801 8.066247 9.564538 7.134853 3.660454 5.811531 6.382790 7.881116 8.170147 4.928164 3.287817 4.044750 5.474951 1.976871 6.007562 6.551187 7.373814 7.841272 8.207286 5.557672 6.001809 6.420208 8.563018 8.262959 9.135273 8.353809 7.373975 4.063772 3.385117 3.753851 4.207960 5.560616 6.551869 8.706505 0.000000 3.647670 6.585542 7.433790 1.060090 3.657741 1.609699 4.064099 2.709828 3.964780 3.915476 2.582347 3.283874 4.962770 4.895576 3.896999 6.375819 2.575083 4.606799 1.983811 4.331001 3.195496 2.858983 4.760328 4.514050 4.567209 4.611653 2.901834 2.681883 2.073299 5.105167 4.268770 5.093860 5.888599 2.478651 5.667902 5.277251 7.577387 0.000000 6.073320 9.191916 8.965282 3.775862 0.990216 5.797241 6.997862 6.818868 8.075530 8.109631 6.805258 6.471047 6.934683 6.209823 4.710357 8.384294 4.409445 3.930254 3.254791 2.523602 1.974871 7.165470 8.998266 8.186758 8.383142 8.982465 6.557358 7.092181 5.422170 6.626332 7.566566 6.811939 6.573500 5.353847 4.639931 2.346035 10.105147 4.613587 0.000000 0.3241507 0.2718887 0.1615203 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= 237 237 237 237 237 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11726 LenP2D= 37453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.12D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 237 237 237 237 237 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1028.17040718943 -1028.08406602596 0.086341163468 -1028.44360716055 -0.359541134585 -1028.48861343376 -0.045006273218 -1028.62073204016 -0.132118606391 -1028.62496122572 -0.004229185563 -1028.62566456060 -0.000703334877 -1028.62587701825 -0.000212457657 -1028.62589068580 -0.000013667547 -1028.62614305385 -0.000252368050 -1028.62614425220 -0.000001198352 -1028.62614379986 0.000000452346 -1028.62614562471 -0.000001824855 -1028.62614569026 -0.000000065546 -1028.62614569551 -0.000000005249 -1028.62614569571 -0.000000000201 -1028.62614569582 -0.000000000111 -1028.62614569582 -0.000000000003 -1028.62614570 18 1.024627160248e+03 -5.901662038070e+03 2.100467473125e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203128 IEndB= 203128 NGot= 402653184 MDV= 402527459 LenX= 402527459 LenY= 402466502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.61736285e-01 -1.23188513e-01 1.00234699e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013203802 -0.001325093 -0.069207969 0.000354423 -0.008594199 0.031110522 0.031770933 0.038329528 -0.052035329 -0.003270841 -0.021620151 0.016141508 -0.020945343 -0.010674779 -0.007460941 -0.007086663 -0.003881017 -0.006535620 -0.009552001 -0.000808461 -0.008121298 0.004097895 0.002311173 0.009278642 0.006500355 0.000934092 -0.008454554 0.000282942 -0.012570206 -0.004096149 -0.005624452 -0.000802720 0.012503749 0.017625458 0.009564826 0.070043767 0.014452339 0.001847931 -0.012594597 -0.005116602 0.010268573 0.007436496 0.006233750 0.005476877 0.006484679 -0.027999377 -0.028613692 0.023137108 0.001513956 0.005860568 -0.001901284 -0.002265253 0.005160568 -0.006670035 -0.003908945 0.006557855 -0.008582813 0.002707005 0.003936261 -0.001791312 0.008978821 -0.001460756 0.007909292 -0.002405209 0.001993182 -0.006885330 0.002062422 0.000433436 0.001831645 -0.002260725 0.002294617 0.003891993 -0.000673263 0.000706082 -0.000683737 0.000065088 -0.001344965 0.001474033 0.000227126 0.002895357 0.001071358 0.000590068 -0.000819858 -0.002567513 0.001021215 0.001264433 -0.001325149 0.002884932 -0.001863675 0.019790849 0.002191404 -0.003743231 0.002185569 0.003171807 -0.002496925 -0.002671904 0.001039326 -0.003473136 -0.002083953 0.001601598 -0.002132427 0.003954324 0.002345025 0.004203061 -0.001293492 -0.004723723 0.001615959 -0.004939410 -0.002226092 0.000173070 -0.004115266 -0.001235248 0.001182038 -0.005602404 0.000779650 -0.000784195 0.001374526 0.070043767 0.013919686 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1028.65159205707 -1028.65160229959 -0.000010242522 -1028.65160138849 0.000000911100 -1028.65160249318 -0.000001104695 -1028.65160251188 -0.000000018692 -1028.65160251818 -0.000000006300 -1028.65160251892 -0.000000000746 -1028.65160251898 -0.000000000056 -1028.65160251897 0.000000000004 -1028.65160252 9 1.023862152313e+03 -5.902245736350e+03 2.101212502904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203128 IEndB= 203128 NGot= 402653184 MDV= 402527459 LenX= 402527459 LenY= 402466502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.831251 -18.785965 -18.777551 -18.749482 -18.729331 -14.046246 -14.023860 -10.055567 -10.018090 -9.973312 -9.960686 -9.951646 -9.942879 -9.939558 -9.920477 -9.916639 -9.913639 -9.904983 -9.898460 -9.894102 -9.889314 -1.035363 -0.964484 -0.956727 -0.956631 -0.913170 -0.869263 -0.865175 -0.766229 -0.732977 -0.708059 -0.690430 -0.672423 -0.656192 -0.614957 -0.591114 -0.569177 -0.556022 -0.552228 -0.541122 -0.522530 -0.504432 -0.481523 -0.478623 -0.459558 -0.440994 -0.434045 -0.429235 -0.423826 -0.419866 -0.410225 -0.404966 -0.388080 -0.387553 -0.384237 -0.375363 -0.364091 -0.360475 -0.351935 -0.347604 -0.341240 -0.337621 -0.333595 -0.323779 -0.317704 -0.308755 -0.301740 -0.300387 -0.295248 -0.285161 -0.270233 -0.259950 -0.245088 -0.229454 -0.223576 -0.213679 -0.196636 -0.164805 -0.072151 -0.046992 -0.022561 -0.011382 0.016454 0.040667 0.044668 0.047868 0.075746 0.083015 0.090976 0.095470 0.096021 0.107266 0.108963 0.111812 0.115869 0.121578 0.125237 0.127239 0.138932 0.143298 0.149402 0.155334 0.161314 0.166974 0.173779 0.184624 0.189933 0.194127 0.201348 0.208471 0.222972 0.233042 0.237003 0.244341 0.249274 0.254410 0.256929 0.261782 0.271697 0.283743 0.286840 0.289729 0.297466 0.300441 0.314297 0.318550 0.322905 0.328264 0.333965 0.340689 0.343577 0.348551 0.356551 0.361913 0.368551 0.380644 0.382392 0.387671 0.398290 0.405635 0.408771 0.416955 0.420960 0.423776 0.426899 0.437601 0.445575 0.449673 0.459081 0.465565 0.482170 0.486640 0.488433 0.506738 0.511520 0.527058 0.550088 0.552689 0.572031 0.580665 0.585133 0.592753 0.615220 0.625102 0.653859 0.655792 0.662473 0.675460 0.693835 0.707768 0.723053 0.727732 0.742944 0.759801 0.762541 0.775976 0.784009 0.794226 0.799456 0.814825 0.829366 0.837198 0.840687 0.856079 0.872446 0.899967 0.900149 0.918390 0.928594 0.935873 0.958942 0.966357 0.974028 0.984122 0.990646 1.010207 1.017190 1.043321 1.056728 1.059041 1.081878 1.091916 1.106609 1.125417 1.129110 1.137293 1.150108 1.180421 1.183784 1.204754 1.215340 1.241555 1.284527 1.316366 1.347558 1.404886 1.433032 1.495687 1.515281 1.567937 1.602249 1.690361 1.743446 1.748439 1.813317 22.305546 22.408987 22.442099 22.531611 22.549702 22.586849 22.588980 22.604440 22.609617 22.653255 22.664075 22.675771 22.712925 22.801948 31.491480 31.508439 41.436401 41.519188 41.536662 41.564680 41.611749 29.116336 29.116836 29.116901 29.117307 29.116441 22.044726 22.048363 15.956457 15.956200 15.957565 15.957524 15.956219 15.956167 15.958506 15.956544 15.957353 15.958094 15.955283 15.954951 15.955180 15.952892 2.508209 2.419502 2.571768 2.842250 2.532535 2.050767 1.782459 1.557502 1.608892 1.526852 1.552850 1.678696 1.729243 1.717626 1.700927 1.583995 1.449955 1.539709 1.517773 1.635078 1.473662 1.417530 1.553970 1.399060 1.345058 1.476726 2.108530 1.489066 1.265445 1.483300 1.258863 1.466653 1.507534 1.650164 1.484375 1.792193 2.007508 1.449524 1.612009 1.359900 1.504855 1.561629 1.302566 1.585314 1.545188 1.304666 1.813407 2.373492 2.059241 1.542084 2.336693 1.759515 2.172971 2.265903 2.218425 1.539655 1.871964 2.322386 2.145853 1.558933 1.689349 1.560673 1.326971 1.380706 1.274362 1.297197 1.391472 1.419255 1.761272 1.399116 1.317664 1.373069 1.436084 1.754324 1.683288 1.430843 1.670258 1.546342 1.600466 1.485574 1.427525 1.447302 1.682696 1.699929 1.744175 1.711526 1.780862 1.605578 1.777126 1.647730 1.615701 1.958407 1.270644 1.340017 1.495886 1.903507 1.300047 1.954224 1.661675 1.600799 1.602082 1.498120 1.726833 1.546962 1.410236 1.621972 1.801150 1.583883 1.861158 1.666079 2.056896 1.782531 1.613652 2.369918 2.184662 2.197061 2.096978 1.922914 1.954740 2.578881 1.863361 2.005383 2.012092 1.969184 2.190875 2.045495 2.161927 2.139245 2.616274 2.131153 2.561351 2.167456 2.165955 2.051921 2.355731 2.225934 2.304986 2.450295 2.459289 2.351111 2.151296 2.425733 2.908435 2.460981 2.353712 2.533621 2.208404 2.317598 2.543103 2.417139 2.416086 2.611820 2.598873 2.512160 2.536446 2.540404 2.554355 2.698735 2.598594 2.739585 2.643565 2.626047 2.763144 2.796158 2.907482 2.881980 2.984974 2.924594 2.800809 2.749662 2.908273 2.932762 2.653692 2.837904 2.939923 2.804354 2.918074 2.948921 2.608445 2.755587 2.688124 2.830734 2.883249 2.771736 2.862881 2.865918 2.795132 2.694736 2.877406 2.855980 2.860744 3.084385 2.954868 2.820696 2.925329 3.188677 2.982810 3.560732 3.891953 4.833309 5.168858 5.199449 5.064662 5.258287 57.407870 57.406707 57.410639 57.407143 57.410752 57.402630 57.403345 57.399710 57.391374 57.396155 57.375147 57.385410 57.397662 57.385063 80.074143 80.071585 105.853471 105.841792 105.845329 105.842619 105.842770 1.023862152313D+03 PT10057.200S 2017-11-22T22:26:00.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.205153 -0.435927 -0.180297 -0.414584 -0.397320 -0.327438 -0.402351 -0.274672 -0.470538 -0.439713 -0.453134 0.229082 -0.159346 -0.651089 0.622441 0.156089 -0.537038 -0.451871 0.152280 -0.362712 0.136481 0.231073 0.225425 0.269310 0.231064 0.226075 0.240345 0.216772 0.303046 0.310710 0.315295 0.233356 0.234488 0.254217 0.237021 0.224371 0.386697 0.372066 0.355480 0.00000 -14.04625 -14.02386 -10.05557 -10.01809 -9.97331 -9.96069 -9.95165 -9.94288 -9.93956 -9.92048 -9.91664 -9.91364 -9.90498 -9.89846 -9.89410 -9.88931 -1.03536 -0.96448 -0.95673 -0.95663 -0.91317 -0.86926 -0.86517 -0.76623 -0.73298 -0.70806 -0.69043 -0.67242 -0.65619 -0.61496 -0.59111 -0.56918 -0.55602 -0.55223 -0.54112 -0.52253 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0.22050 1.13236 0.85940 0.95246 0.88659 1.09298 1.21777 1.13567 0.32614 0.45421 0.38017 1.13255 0.85912 0.98000 0.85067 1.19242 1.04402 1.13503 0.39158 0.27033 0.35467 1.13228 0.85946 0.94112 0.90555 1.19808 1.00354 1.25595 0.37839 0.26504 0.50504 1.13233 0.85940 0.95220 0.89858 1.05003 1.18409 1.21288 0.28694 0.41153 0.41618 1.15947 0.83084 0.83263 0.82801 1.02645 0.95661 1.03239 0.32982 0.18501 0.27086 1.15915 0.83111 0.82267 0.72886 1.15479 0.95133 1.00874 0.44140 0.09903 0.18571 1.17439 0.81400 0.73214 0.60827 0.78949 0.87951 0.91887 0.05536 0.07204 0.17652 1.17431 0.81418 0.72559 0.63143 0.89184 0.82515 0.93683 0.15819 0.06282 0.24396 1.17432 0.81425 0.72580 0.61584 0.83971 0.88254 0.93048 0.07782 0.13758 0.21831 1.17436 0.81423 0.73433 0.62454 0.90137 0.77326 0.94624 0.13721 0.06707 0.25193 1.17454 0.81390 0.78992 0.24345 0.74125 0.88082 0.85646 0.13398 0.09374 0.03722 1.17433 0.81403 0.73482 0.59794 0.86745 0.77498 0.96504 0.03836 -0.01877 0.21120 1.17429 0.81410 0.72186 0.72020 0.84842 0.90340 0.91265 0.09701 0.20908 0.22665 1.17435 0.81400 0.75041 0.38010 0.86849 0.88414 0.84536 -0.11331 -0.18432 -0.01656 1.17470 0.81380 0.81107 0.25151 0.83952 0.82129 0.75567 0.13788 0.12544 0.10492 1.17432 0.81395 0.74411 0.55131 0.88661 0.89124 0.86000 0.20104 0.14104 0.24019 1.17436 0.81408 0.74723 0.56049 0.87960 0.90197 0.83746 0.12158 0.22499 0.20041 1.17439 0.81401 0.76531 0.33301 0.90964 0.80244 0.83263 0.06206 0.05710 0.09926 1.17433 0.81414 0.74432 0.52673 0.90224 0.87914 0.85062 0.16561 0.06534 0.22791 1.17442 0.81396 0.76952 0.35625 0.79394 0.88837 0.85401 0.04826 0.04524 0.12652 0.51840 0.24162 0.51399 0.26120 0.51256 0.22933 0.51479 0.25156 0.51446 0.26160 0.51454 0.23507 0.51634 0.25156 0.48721 0.18115 0.50282 0.18019 0.49115 0.18798 0.51156 0.26646 0.51120 0.24457 0.51796 0.25170 0.51638 0.25267 0.51369 0.27623 0.47049 0.14012 0.43144 0.13835 0.48721 0.16577 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 O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.251439 -0.437752 -0.210384 -0.444450 -0.404144 -0.452085 -0.382799 -0.220614 -0.464311 -0.416665 -0.424532 0.234734 -0.159387 -0.627658 0.597341 0.164192 -0.503804 -0.462178 0.150148 -0.350383 0.129512 0.239981 0.224808 0.258107 0.233643 0.223941 0.250390 0.232104 0.331644 0.316987 0.320874 0.221974 0.244228 0.230336 0.230951 0.210079 0.389385 0.430204 0.347022 0.00000 1.61371200e+00 -5.85004045e-01 8.22343636e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1016 -1.4869 2.0902 4.8377 -120.6978 -111.6267 -124.3486 -13.3660 22.3760 2.5848 -1.8068 7.2643 -5.4576 -13.3660 22.3760 2.5848 21.3133 -79.2826 29.7675 -2.0289 51.0558 -13.9145 -9.6082 2.3777 21.4156 32.7065 -3373.1120 -3982.4789 -525.3722 -200.0080 279.7804 -202.4246 171.0783 -84.3049 96.0706 -1373.8395 -651.3133 -747.3092 103.3588 95.8644 -43.1972 0 -1028.6516025 3.867E-9 2.54E-5 -1.3432788,5.4008626,-4.0575838,-9.9372821,16.6360021,1.9217444 C01 [X(C14H18N2O5)] 1.613712 -0.585004 0.8223436 @ -0.000011527 -0.000019722 0.000015452 -0.000012611 0.000033396 -0.000071510 0.000007933 0.000031993 -0.000044552 -0.000077410 0.000069671 0.000020062 0.000008207 -0.000007192 -0.000007184 -0.000020106 -0.000057849 -0.000032531 -0.000044375 -0.000013847 -0.000006587 0.000066388 0.000070523 0.000032094 -0.000009921 -0.000007812 0.000037793 0.000033281 0.000011258 -0.000022524 0.000004713 -0.000048838 0.000013267 0.000044867 0.000011247 -0.000006514 0.000028918 -0.000015139 -0.000012129 -0.000023787 0.000012799 -0.000016922 0.000022079 -0.000005637 -0.000002441 -0.000000184 -0.000028867 0.000101302 0.000004225 -0.000027887 -0.000006736 0.000011229 0.000010990 -0.000004386 0.000000046 -0.000050240 0.000027289 -0.000011706 -0.000009117 -0.000006931 -0.000029894 -0.000004938 -0.000004919 -0.000015711 -0.000015729 0.000007865 0.000011604 -0.000004161 -0.000008755 -0.000027262 0.000009477 -0.000006465 0.000018552 -0.000013503 0.000018781 -0.000001339 0.000008240 0.000024488 0.000002399 0.000016845 0.000002278 0.000001015 0.000011576 -0.000000370 0.000003911 -0.000013559 -0.000014978 -0.000007579 0.000000356 0.000015388 -0.000001562 -0.000002120 -0.000013333 -0.000000761 0.000003814 -0.000003531 -0.000000658 0.000001760 -0.000013730 0.000005512 0.000005645 0.000001702 -0.000000711 -0.000001339 -0.000009117 -0.000004851 -0.000001936 -0.000005911 -0.000007971 -0.000004997 0.000000968 0.000035563 0.000049518 -0.000003585 -0.000000514 -0.000004676 0.000006913 276.1601999999998 AuxInfo=1/0/N:10,9,18,20,11,14,17,15,8,13,21,19,12,16,6,7,5,4,1,2,3/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,19.1,21.1/rA:39O1OO1OONNCCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s6s10;s1s7s8;s7;s13;s14;s2s3s13;s15;s15;s4s17;s18;s5s19s20;s8;s9;s9;s10;s10;s11;s11;s6;s13;s7;s14;s14;s17;s18;s20;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000216186 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H18N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.1601999999998 0 1 AuxInfo=1/0/N:10,9,18,20,11,14,17,15,8,13,21,19,12,16,6,7,5,4,1,2,3/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,19.1,21.1/rA:39O1OO1OONNCCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s6s10;s1s7s8;s7;s13;s14;s2s3s13;s15;s15;s4s17;s18;s5s19s20;s8;s9;s9;s10;s10;s11;s11;s6;s13;s7;s14;s14;s17;s18;s20;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26575.inp" -scrdir="/scratch/" chk=000216186-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000216186 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000232 0.000068 0.051551 0.014106 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.086813e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1748.5195086698 246 576 246 78 78 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 39 39 39 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 0 276.1601999999998 AuxInfo=1/0/N:10,9,18,20,11,14,17,15,8,13,21,19,12,16,6,7,5,4,1,2,3/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,19.1,21.1/rA:39O1OO1OONNCCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s6s10;s1s7s8;s7;s13;s14;s2s3s13;s15;s15;s4s17;s18;s5s19s20;s8;s9;s9;s10;s10;s11;s11;s6;s13;s7;s14;s14;s17;s18;s20;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.755996 0.000000 4.907425 2.327293 0.000000 4.298518 7.079636 7.777889 0.000000 5.492573 8.622216 8.618632 2.795057 0.000000 2.832143 6.168556 7.102695 2.646291 4.915467 0.000000 2.338169 2.682741 3.636615 4.658907 6.335659 3.578326 0.000000 2.437987 4.882067 6.049154 3.695343 5.976551 1.504657 2.478285 0.000000 3.173171 5.570240 6.787501 5.011770 7.249198 2.438051 3.541433 1.563558 0.000000 4.193061 7.043998 8.268659 4.951986 7.242408 2.457110 4.869831 2.482479 1.564251 0.000000 4.091228 7.244756 8.383033 3.552951 5.897677 1.499701 4.810387 2.384471 2.483637 1.563082 0.000000 1.269214 3.982983 4.701940 4.038385 5.768231 2.460687 1.380259 1.539916 2.597815 3.794900 3.712390 0.000000 2.896196 2.420798 2.471890 5.328053 6.439152 4.737083 1.466529 3.850242 4.909482 6.236656 6.094143 2.496587 0.000000 3.877526 3.256801 3.234321 4.956641 5.772310 5.181493 2.527057 4.598045 5.929758 7.070269 6.604448 3.465032 1.588075 0.000000 3.656313 4.609576 4.591109 3.737891 4.259730 4.524240 3.051941 4.396058 5.866967 6.740534 5.985582 3.442693 2.577220 1.518260 0.000000 4.118620 1.407909 1.246491 6.779864 7.923766 6.030668 2.481817 4.923172 5.732987 7.196575 7.278898 3.674908 1.522676 2.518587 3.880095 0.000000 3.488365 5.057720 5.553716 2.434466 3.706030 3.428341 3.013923 3.542304 5.092598 5.739156 4.808844 3.061544 3.220740 2.543370 1.417259 4.621263 0.000000 4.313324 5.753947 5.243406 4.229675 3.764850 5.360854 4.267883 5.479053 6.900882 7.675573 6.825932 4.460911 3.582701 2.562071 1.414188 4.805359 2.428470 0.000000 3.913664 6.408845 6.807545 1.385801 2.421618 3.263787 4.135601 3.953361 5.419120 5.713323 4.510655 3.761021 4.449680 3.856285 2.483631 5.920443 1.414277 2.849512 0.000000 4.745783 6.991640 6.582093 3.727966 2.476775 5.314435 5.162548 5.810303 7.216492 7.727050 6.677633 5.029291 4.748495 3.855475 2.451927 6.090814 2.792294 1.415459 2.455967 0.000000 4.568825 7.280264 7.265400 2.450784 1.405017 4.391036 5.117248 5.164057 6.561027 6.831916 5.619004 4.740756 5.107591 4.369944 2.855614 6.568946 2.436969 2.463464 1.428091 1.414008 0.000000 3.330606 4.644260 6.147707 3.759602 6.277602 2.127403 2.570422 1.107315 2.209473 2.990818 2.788063 2.197757 3.983687 4.526552 4.434339 4.937376 3.487910 5.669538 4.059483 6.076165 5.407733 0.000000 3.927713 5.286556 6.771085 5.793619 8.155561 3.358969 3.734676 2.220936 1.103529 2.233221 3.306565 3.153808 5.129831 6.212507 6.375368 5.699591 5.659420 7.526200 6.165950 7.979570 7.382146 2.423262 0.000000 2.798673 5.649480 6.547612 5.518966 7.444209 2.951673 3.665524 2.187861 1.103986 2.209663 3.171963 2.620552 4.852801 6.046816 6.028045 5.626697 5.446898 6.936357 5.770700 7.277078 6.752582 3.064920 1.785969 0.000000 4.453949 7.745730 8.770311 5.561695 7.578081 3.085891 5.542142 3.275430 2.206601 1.103523 2.213496 4.347455 6.819476 7.741832 7.367509 7.782234 6.439816 8.177050 6.304150 8.152630 7.277747 3.972936 2.922616 2.343142 0.000000 5.178584 7.477131 8.924755 5.625868 8.078169 3.316333 5.532012 3.207032 2.225806 1.103750 2.211969 4.623191 6.961370 7.772627 7.519334 7.812034 6.461474 8.540296 6.481215 8.619774 7.680145 3.396962 2.402446 3.002523 1.779495 0.000000 4.589949 8.195425 9.165412 3.695260 5.693858 2.139379 5.663141 3.326138 3.370019 2.245228 1.102211 4.467610 6.847087 7.296697 6.509316 8.112061 5.330618 7.168155 4.757893 6.815510 5.670490 3.832304 4.269100 3.840076 2.421809 2.875193 0.000000 4.867128 7.438707 8.789751 3.548965 6.132648 2.121087 5.154880 2.831475 3.090791 2.211052 1.104635 4.270248 6.476480 6.825468 6.215195 7.622235 4.924673 7.142089 4.647153 6.995975 5.864689 2.799032 3.652724 3.983925 3.043730 2.375361 1.783327 0.000000 2.328409 6.414257 7.023411 2.920418 4.636978 1.038927 3.751394 2.056171 2.776215 2.858944 2.109998 2.461903 4.717997 5.244038 4.508708 6.065381 3.609921 5.133747 3.319443 5.007089 4.175186 2.944144 3.824068 2.899230 3.147966 3.881247 2.356070 2.975950 0.000000 2.440396 3.295458 2.683299 5.455622 6.224635 4.798496 2.082855 4.085920 5.036592 6.319118 6.189737 2.565551 1.102815 2.205296 2.786816 2.146374 3.528662 3.427793 4.528535 4.499738 4.962843 4.488050 5.415915 4.765329 6.741364 7.162791 6.815683 6.733621 4.538360 0.000000 3.239047 2.424541 3.995149 4.882439 6.840813 3.839981 1.022303 2.610232 3.626714 4.925748 4.902931 2.084428 2.134073 2.882993 3.524425 2.752833 3.313943 4.870028 4.498996 5.770028 5.629882 2.274499 3.575831 3.990374 5.739556 5.405254 5.864409 5.048187 4.256279 2.992020 0.000000 4.568699 3.007070 3.591629 5.163603 6.296388 5.440704 2.759758 4.752962 6.093321 7.221046 6.760509 3.878353 2.190804 1.108224 2.183129 2.746531 2.814157 3.361982 4.206701 4.563741 4.915009 4.420019 6.226937 6.374984 8.010080 7.791495 7.545339 6.815024 5.702700 3.095867 2.703582 0.000000 4.615344 3.615333 2.937839 5.864407 6.285598 6.199403 3.447584 5.631839 6.906847 8.089315 7.647240 4.388572 2.189565 1.105417 2.171244 2.658144 3.455074 2.670099 4.652667 4.080642 4.895414 5.611205 7.180120 6.924633 8.708635 8.820292 8.299481 7.907401 6.166667 2.539799 3.843251 1.785762 0.000000 3.593571 4.600890 5.552983 2.634934 4.561823 3.128293 2.615995 2.972191 4.523970 5.209890 4.381999 2.797532 3.205188 2.760872 2.185922 4.467834 1.095306 3.428486 2.146302 3.885401 3.414187 2.633510 4.942341 5.047533 6.041550 5.800777 5.082345 4.348992 3.593212 3.765117 2.607839 2.682942 3.816493 0.000000 4.891421 5.867998 4.952996 5.322831 4.648433 6.312224 4.786152 6.303637 7.663102 8.547745 7.797637 5.125870 3.799662 2.786647 2.181900 4.775513 3.429666 1.095946 3.944601 2.177333 3.449558 6.515818 8.242076 7.602447 9.012709 9.429528 8.154039 8.156772 6.026527 3.544495 5.422000 3.651982 2.439657 4.348303 0.000000 5.569591 7.897984 7.251847 4.617655 2.724911 6.253907 6.157755 6.818382 8.173395 8.642173 7.578670 5.995619 5.628520 4.737878 3.444167 6.901843 3.890915 2.178678 3.449337 1.098778 2.174291 7.141749 8.975525 8.160702 8.988386 9.568084 7.613329 7.938500 5.849518 5.262207 6.811776 5.491139 4.772694 4.983491 2.500705 0.000000 5.646239 0.994979 2.410801 8.066246 9.564538 7.134853 3.660453 5.811530 6.382789 7.881115 8.170146 4.928164 3.287817 4.044749 5.474950 1.976871 6.007562 6.551187 7.373813 7.841271 8.207285 5.557671 6.001809 6.420208 8.563017 8.262958 9.135273 8.353808 7.373975 4.063772 3.385116 3.753850 4.207959 5.560615 6.551868 8.706504 0.000000 3.647670 6.585542 7.433790 1.060091 3.657741 1.609698 4.064099 2.709827 3.964779 3.915475 2.582347 3.283873 4.962770 4.895576 3.897000 6.375819 2.575083 4.606799 1.983812 4.331001 3.195496 2.858983 4.760328 4.514050 4.567208 4.611653 2.901834 2.681882 2.073298 5.105167 4.268770 5.093860 5.888599 2.478651 5.667901 5.277252 7.577386 0.000000 6.073320 9.191916 8.965282 3.775863 0.990216 5.797241 6.997862 6.818868 8.075530 8.109632 6.805258 6.471048 6.934683 6.209823 4.710358 8.384294 4.409445 3.930255 3.254791 2.523603 1.974871 7.165471 8.998267 8.186758 8.383142 8.982465 6.557359 7.092181 5.422170 6.626332 7.566567 6.811939 6.573501 5.353848 4.639931 2.346036 10.105147 4.613587 0.000000 C14H18N2O5 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 0 276.1601999999998 AuxInfo=1/0/N:10,9,18,20,11,14,17,15,8,13,21,19,12,16,6,7,5,4,1,2,3/CRV:3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,19.1,21.1/rA:39O1OO1OONNCCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s8;s9;s6s10;s1s7s8;s7;s13;s14;s2s3s13;s15;s15;s4s17;s18;s5s19s20;s8;s9;s9;s10;s10;s11;s11;s6;s13;s7;s14;s14;s17;s18;s20;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3241507 0.2718887 0.1615203 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= 13203 NPrTT= 67656 LenC2= 11726 LenP2D= 37453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.12D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 236 237 237 237 237 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1028.20559727976 -1028.01575939427 0.189837885492 -1028.45262337924 -0.436863984969 -1028.34912492101 0.103498458230 -1028.60788354202 -0.258758621011 -1028.64984784110 -0.041964299084 -1028.65117896314 -0.001331122034 -1028.65147593227 -0.000296969131 -1028.65156420177 -0.000088269497 -1028.65157025161 -0.000006049841 -1028.65159139647 -0.000021144865 -1028.65159296750 -0.000001571028 -1028.65159222720 0.000000740299 -1028.65159362628 -0.000001399079 -1028.65159370941 -0.000000083131 -1028.65159371319 -0.000000003774 -1028.65159371335 -0.000000000165 -1028.65159371336 -0.000000000008 -1028.65159371340 -0.000000000038 -1028.65159371 19 1.023862060580e+03 -5.902245296486e+03 2.101212133523e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203536 IEndB= 203536 NGot= 402653184 MDV= 402527051 LenX= 402527051 LenY= 402466094 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652544 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 4.32D+02 1.12D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.87D+02 2.97D+00. 117 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 7.07D-01 6.05D-02. 117 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 3.92D-04 1.31D-03. 83 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 4.98D-08 1.69D-05. 9 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 6.34D-12 2.51D-07. 2 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 2.05D-15 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 562 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.362 0.604 199.565 2.828 22.823 127.376 416.509 -3.226 316.191 3.178 76.205 267.188 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5363.400S 2017-11-22T22:48:32.000+01:00 -18.83125 -18.78596 -18.77755 -18.74950 -18.72934 -14.04625 -14.02385 -10.05557 -10.01810 -9.97331 -9.96069 -9.95165 -9.94288 -9.93956 -9.92047 -9.91664 -9.91364 -9.90500 -9.89846 -9.89411 -9.88932 -1.03536 -0.96449 -0.95673 -0.95663 -0.91318 -0.86926 -0.86517 -0.76623 -0.73298 -0.70806 -0.69043 -0.67242 -0.65619 -0.61496 -0.59112 -0.56918 -0.55602 -0.55223 -0.54112 -0.52253 -0.50443 -0.48152 -0.47862 -0.45956 -0.44099 -0.43405 -0.42924 -0.42383 -0.41987 -0.41023 -0.40497 -0.38808 -0.38756 -0.38424 -0.37537 -0.36409 -0.36048 -0.35194 -0.34761 -0.34124 -0.33762 -0.33360 -0.32378 -0.31771 -0.30876 -0.30174 -0.30039 -0.29525 -0.28516 -0.27024 -0.25995 -0.24509 -0.22946 -0.22359 -0.21368 -0.19664 -0.16481 -0.07215 -0.04700 -0.02257 -0.01139 0.01645 0.04066 0.04466 0.04786 0.07573 0.08301 0.09097 0.09546 0.09602 0.10725 0.10895 0.11181 0.11586 0.12157 0.12523 0.12724 0.13892 0.14330 0.14939 0.15534 0.16131 0.16698 0.17378 0.18462 0.18993 0.19412 0.20135 0.20845 0.22294 0.23303 0.23700 0.24434 0.24926 0.25441 0.25691 0.26179 0.27171 0.28372 0.28683 0.28970 0.29744 0.30041 0.31428 0.31855 0.32289 0.32823 0.33395 0.34067 0.34354 0.34853 0.35655 0.36191 0.36854 0.38062 0.38239 0.38768 0.39828 0.40559 0.40877 0.41693 0.42091 0.42377 0.42686 0.43759 0.44559 0.44966 0.45905 0.46555 0.48215 0.48663 0.48841 0.50673 0.51150 0.52701 0.55005 0.55266 0.57201 0.58065 0.58513 0.59277 0.61520 0.62509 0.65387 0.65580 0.66245 0.67551 0.69391 0.70777 0.72306 0.72773 0.74295 0.75979 0.76254 0.77596 0.78399 0.79422 0.79944 0.81481 0.82935 0.83719 0.84068 0.85608 0.87245 0.89997 0.90015 0.91838 0.92860 0.93586 0.95893 0.96637 0.97401 0.98412 0.99064 1.01019 1.01716 1.04330 1.05669 1.05902 1.08187 1.09191 1.10660 1.12541 1.12909 1.13728 1.15008 1.18040 1.18379 1.20475 1.21533 1.24155 1.28450 1.31634 1.34752 1.40488 1.43303 1.49568 1.51529 1.56794 1.60224 1.69035 1.74347 1.74847 1.81333 22.30554 22.40899 22.44210 22.53161 22.54970 22.58685 22.58898 22.60444 22.60961 22.65325 22.66407 22.67577 22.71292 22.80194 31.49148 31.50844 41.43640 41.51919 41.53666 41.56466 41.61174 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 O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.251317 -0.437794 -0.210371 -0.444442 -0.404095 -0.452061 -0.382658 -0.220555 -0.464385 -0.416634 -0.424614 0.234468 -0.159598 -0.627365 0.597058 0.164176 -0.503864 -0.462007 0.150400 -0.350437 0.129431 0.239946 0.224821 0.258137 0.233637 0.223943 0.250422 0.232109 0.331635 0.317073 0.320860 0.221899 0.244192 0.230312 0.230958 0.210096 0.389406 0.430199 0.347021 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O N N C C C C C C C C C C C C C C -0.251317 -0.048388 -0.210371 -0.014243 -0.057074 -0.120427 -0.061798 0.019391 0.018573 0.040946 0.057917 0.234468 0.157474 -0.161274 0.597058 0.164176 -0.273552 -0.231049 0.150400 -0.140340 0.129431 0.00000 -6.44745798e-01 -1.67263193e+00 -6.39970722e-01 2.26362015e+02 6.04218861e-01 1.99565135e+02 2.82774081e+00 2.28226428e+01 1.27376376e+02 -47.1892 -12.1363 -7.2405 -3.9161 -0.0003 0.0004 0.0007 34.5781 38.1215 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -47.0589 34.5660 37.9054 51.9363 62.9229 69.3826 97.8033 101.8693 133.6612 140.4375 171.8249 190.1851 216.8147 255.3750 262.7070 291.2194 300.4058 308.3106 345.5592 346.3274 369.7639 409.6766 456.1687 469.5875 504.6221 511.2566 557.5454 567.6680 593.4439 601.7267 613.2447 635.6133 653.9089 684.0454 685.8235 724.9180 730.9431 743.9456 767.8272 786.7810 794.5578 834.8089 857.4293 861.4263 871.0546 884.3208 900.6302 902.1198 936.7691 949.7206 967.8464 993.0782 1006.4317 1026.8418 1063.1173 1069.9112 1079.3768 1085.4831 1096.6213 1153.6365 1157.7067 1171.7114 1180.5784 1188.3078 1207.0796 1230.1614 1237.8496 1243.5292 1253.6039 1256.1477 1265.4046 1286.3785 1288.2966 1292.3113 1301.1305 1306.4396 1318.4771 1329.4917 1342.0338 1390.6845 1415.3446 1420.3163 1460.4237 1466.0704 1477.5285 1481.1687 1487.5390 1493.7898 1538.7771 1600.3603 1620.3001 1624.7721 1674.0436 2396.5133 2982.8890 2994.9668 3011.7012 3016.6680 3027.4617 3054.1155 3066.9994 3077.0819 3087.0291 3100.0998 3103.9732 3137.3651 3143.2208 3340.9564 3522.9018 3543.7176 3568.2149 1.8025 10.1067 4.6382 6.5185 3.3621 5.6051 6.5209 4.7187 5.9490 5.3777 4.2281 4.5012 5.0352 4.5500 5.6268 6.0332 5.2153 4.0155 3.6998 1.2403 3.8482 3.5909 4.7310 3.4080 4.3924 4.1930 2.5552 4.3553 1.7628 1.6501 2.2010 3.3305 2.5812 4.9322 4.4485 4.7179 4.9974 5.3473 5.2130 1.4848 1.3342 3.7016 2.1885 1.8532 1.7534 2.0554 1.3626 3.0907 2.9697 3.4700 3.2903 2.1427 1.8574 2.3804 3.3530 2.9040 2.4230 2.2055 2.1150 1.1654 1.4698 1.3603 1.3238 1.2497 1.5281 1.2877 1.8912 1.4867 1.3696 1.2908 2.3422 1.3030 1.5052 1.4836 1.3511 1.4762 1.5298 1.3254 1.6173 4.9521 2.7621 1.3499 1.1392 1.0860 1.1138 1.7802 1.1002 1.8032 2.0361 6.2386 5.7534 3.7725 9.1126 1.0804 1.0620 1.0858 1.0586 1.0625 1.0643 1.0985 1.1038 1.0871 1.1040 1.1056 1.0879 1.0929 1.0926 1.0734 1.0643 1.0773 1.0658 0.0024 0.0071 0.0039 0.0104 0.0078 0.0159 0.0368 0.0289 0.0626 0.0625 0.0735 0.0959 0.1395 0.1748 0.2288 0.3015 0.2773 0.2249 0.2603 0.0876 0.3100 0.3551 0.5800 0.4428 0.6590 0.6457 0.4680 0.8269 0.3658 0.3520 0.4877 0.7928 0.6503 1.3598 1.2328 1.4608 1.5731 1.7437 1.8108 0.5415 0.4963 1.5199 0.9480 0.8102 0.7838 0.9470 0.6512 1.4820 1.5354 1.8440 1.8159 1.2450 1.1085 1.4788 2.2328 1.9586 1.6632 1.5311 1.4986 0.9139 1.1607 1.1003 1.0871 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