Gaussian 09 GINC-KIMIK2065 CBGUSER 000266908 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 329.12796099999986 0 1 AuxInfo=1/0/N:18,19,20,21,22,23,15,16,17,9,10,11,6,7,8,12,13,14,3,4,5,2,1/E:(1,2,3,4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:7.3,8.3,9.3,19.1,20.1,21.1,22.1,23.4/rA:47P4O1O1O1O1NNNNNNNNNC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s1;s1;s1;;;;s9;s10;s11;s3s6s9;s4s7s10;s5s8s11;s12;s12;s13;s13;s14;s14;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6744.inp" -scrdir="/scratch/" chk=000266908.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 000266908 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 31 16 16 16 16 14 14 14 14 14 14 14 14 14 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 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 0 0 0 0 2 2 2 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 3 4 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 2 6 7 8 15 16 17 15 24 16 25 17 26 12 15 27 13 16 28 14 17 29 18 19 20 21 22 23 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 1.4705 1.7587 1.7587 1.7587 1.2233 1.2233 1.2233 1.4118 1.0531 1.4118 1.0531 1.4118 1.0531 1.4256 1.4221 1.0282 1.4256 1.4221 1.0282 1.4256 1.4221 1.0282 1.4981 1.4973 1.4981 1.4973 1.4981 1.4973 1.104 1.1032 1.0985 1.0986 1.1026 1.1049 1.104 1.1032 1.0985 1.1026 1.1049 1.0986 1.0985 1.104 1.1032 1.1026 1.1049 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 6 6 7 1 1 15 1 1 16 1 1 17 12 12 15 13 13 16 14 14 17 9 9 18 10 10 20 11 11 22 3 3 6 4 4 7 5 5 8 12 12 12 30 30 31 12 12 12 33 33 34 13 13 13 36 36 37 13 13 13 39 39 40 14 14 14 42 42 43 14 14 14 45 45 46 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 6 7 8 7 8 8 15 24 24 16 25 25 17 26 26 15 27 27 16 28 28 17 29 29 18 19 19 20 21 21 22 23 23 6 9 9 7 10 10 8 11 11 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 114.1318 114.1298 114.1304 104.4368 104.4367 104.435 121.308 117.5203 121.1711 121.3116 117.5188 121.1691 121.311 117.5186 121.1698 115.2615 118.0022 118.3834 115.2583 117.9988 118.3775 115.2618 118.001 118.381 110.9733 108.1591 110.7255 110.9747 108.1578 110.7257 110.9745 108.158 110.7253 120.8115 125.4517 113.617 120.814 125.4505 113.6157 120.8124 125.4512 113.6167 109.133 107.916 115.755 106.4543 108.8142 108.3741 115.538 107.5534 109.0731 108.9471 108.2743 107.1517 109.132 107.917 115.755 106.4543 108.8145 108.3738 107.5536 109.0726 115.5377 107.1521 108.9473 108.2741 115.755 109.1323 107.9163 108.8142 108.3745 106.4544 107.5538 109.0727 115.5381 107.1518 108.9467 108.2745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 7 7 8 8 2 2 6 6 8 8 2 2 6 6 7 7 1 1 24 24 1 1 25 25 1 1 26 26 15 15 27 27 12 12 27 27 16 16 28 28 13 13 28 28 17 17 29 29 14 14 29 29 9 9 9 19 19 19 9 9 9 18 18 18 10 10 10 21 21 21 10 10 10 20 20 20 11 11 11 23 23 23 11 11 11 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 16 16 16 16 17 17 17 17 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 15 24 15 24 15 24 16 25 16 25 16 25 17 26 17 26 17 26 3 9 3 9 4 10 4 10 5 11 5 11 18 19 18 19 3 6 3 6 20 21 20 21 4 7 4 7 22 23 22 23 5 8 5 8 30 31 32 30 31 32 33 34 35 33 34 35 36 37 38 36 37 38 39 40 41 39 40 41 42 43 44 42 43 44 45 46 47 45 46 47 -88.9829 90.735 36.3194 -143.9628 145.7143 -34.5679 -88.9894 90.7326 145.7071 -34.5709 36.3109 -143.9671 -88.998 90.7254 36.3058 -143.9708 145.7021 -34.5745 -9.4491 174.3204 170.8434 -5.3871 -9.4463 174.3226 170.8418 -5.3893 -9.4388 174.3279 170.8479 -5.3854 102.9657 -135.3933 -44.841 76.8 12.7503 -171.2243 160.4281 -23.5466 102.9525 -135.4061 -44.8304 76.8109 12.7411 -171.2327 160.396 -23.5779 102.9256 -135.4336 -44.8747 76.7661 12.7389 -171.2326 160.4107 -23.5609 -60.7165 -176.0099 62.4026 179.1573 63.8639 -57.7236 -66.9798 171.1119 55.2221 54.8139 -67.0945 177.0158 -60.7252 -176.0186 62.3935 179.1491 63.8557 -57.7322 171.1131 55.2229 -66.9782 -67.0922 177.0176 54.8165 62.4011 -60.7175 -176.0106 -57.7244 179.157 63.8638 171.1167 55.2267 -66.9751 -67.0889 177.0211 54.8193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 90654 LenC2= 14419 LenP2D= 42216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.01D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00304 0.00365 0.00395 0.00402 0.00404 0.00405 0.00424 0.00680 0.00956 0.00970 0.01082 0.01211 0.01248 0.01341 0.01377 0.01396 0.01401 0.01415 0.01422 0.01456 0.01468 0.01529 0.01711 0.02012 0.02117 0.02122 0.02270 0.04114 0.04885 0.05847 0.06829 0.06846 0.06848 0.06857 0.06862 0.06929 0.07359 0.07401 0.07408 0.07414 0.07435 0.07442 0.08443 0.08992 0.10849 0.14716 0.15780 0.15923 0.15932 0.15937 0.15969 0.15974 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16006 0.16019 0.16029 0.16227 0.16854 0.18233 0.18369 0.18537 0.18579 0.19402 0.19407 0.19478 0.20551 0.21557 0.21982 0.22021 0.22498 0.23499 0.23970 0.24924 0.25010 0.25022 0.25106 0.28783 0.29353 0.29807 0.30716 0.32357 0.32571 0.32603 0.32630 0.32667 0.33117 0.33143 0.33144 0.33212 0.33238 0.33239 0.33329 0.33329 0.33343 0.33396 0.33397 0.33512 0.33539 0.33794 0.33832 0.33836 0.33850 0.33852 0.37535 0.38328 0.39453 0.39525 0.40430 0.41009 0.41497 0.41607 0.41691 0.42145 0.42498 0.42973 0.43054 0.43056 0.43794 0.48957 0.51500 0.64478 0.90991 0.93740 0.93993 RFO step: Lambda=-1.68724107D-07. 1 2 3 0.00232749 0.00000298 0.00000000 0.00000161 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 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 2.99751 3.32967 3.33055 3.33076 2.40721 2.40749 2.40711 2.64756 1.96748 2.64741 1.96733 2.64763 1.96766 2.66803 2.63102 1.95007 2.66772 2.63089 1.94994 2.66730 2.63134 1.95003 2.79787 2.79117 2.79770 2.79056 2.79743 2.79168 2.08132 2.08574 2.11147 2.11370 2.08565 2.08198 2.08134 2.08565 2.11154 2.08569 2.08212 2.11371 2.11166 2.08133 2.08565 2.08568 2.08199 2.11346 2.02460 2.02335 2.02567 1.78460 1.78395 1.78408 2.15531 1.94946 2.17780 2.15523 1.94998 2.17734 2.15650 1.94873 2.17718 2.11446 2.08885 2.07277 2.11347 2.08911 2.07315 2.11571 2.08865 2.07315 1.96291 1.95145 2.00883 1.96438 1.95114 2.01046 1.96192 1.95226 2.00940 2.14192 2.17382 1.96745 2.14225 2.17263 1.96831 2.14222 2.17406 1.96689 1.90114 1.89599 1.97785 1.89147 1.90268 1.89296 1.98040 1.89540 1.90697 1.88737 1.89759 1.89439 1.90023 1.89554 1.97907 1.89136 1.90268 1.89318 1.89595 1.90693 1.98036 1.89431 1.88714 1.89743 1.97788 1.90109 1.89633 1.90215 1.89278 1.89191 1.89594 1.90625 1.97998 1.89431 1.88780 1.89785 -1.54509 1.63247 0.67388 -2.43174 2.51663 -0.58899 -1.54546 1.63275 2.51794 -0.58703 0.67529 -2.42968 -1.55298 1.62914 0.66779 -2.43328 2.51094 -0.59012 -0.22839 2.91483 2.87251 -0.26745 -0.23207 2.91139 2.86812 -0.27161 -0.21898 2.92635 2.87677 -0.26109 1.79612 -2.19563 -1.21608 1.07535 -0.10153 3.03840 2.91184 -0.23142 1.78063 -2.20780 -1.22844 1.06631 -0.10515 3.03454 2.90511 -0.23839 1.82473 -2.16638 -1.20121 1.09087 -0.09613 3.04165 2.93081 -0.21460 -0.97027 -3.02727 1.15082 3.05068 0.99368 -1.11141 -1.15535 3.02860 0.96514 1.11248 -0.98675 -3.05022 -0.96843 -3.02453 1.15283 3.05006 0.99396 -1.11187 3.03116 0.96750 -1.15273 -0.98089 -3.04455 1.11841 1.15078 -0.96961 -3.02730 -1.11221 3.05059 0.99290 3.03119 0.96791 -1.15211 -0.98430 -3.04757 1.11560 0.00004 0.00001 -0.00008 0.00000 -0.00002 -0.00001 -0.00003 0.00000 0.00002 -0.00006 0.00004 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00004 0.00004 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00003 0.00003 -0.00005 0.00004 -0.00003 -0.00001 -0.00014 0.00005 0.00009 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00008 0.00005 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 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0.00002 -0.00009 0.00010 -0.00002 -0.00018 0.00019 0.00000 -0.00007 0.00016 -0.00015 -0.00005 -0.00032 0.00011 0.00020 -0.00002 -0.00008 0.00006 -0.00008 0.00000 0.00003 -0.00015 -0.00007 0.00000 -0.00005 0.00002 0.00004 0.00000 0.00003 -0.00015 -0.00004 -0.00017 -0.00023 -0.00001 0.00010 -0.00013 -0.00001 0.00001 0.00000 -0.00014 0.00008 0.00006 -0.00002 0.00001 0.00002 0.00007 0.00002 -0.00004 0.00001 -0.00001 -0.00005 -0.00002 0.00002 -0.00010 0.00008 0.00003 0.00000 0.00001 0.00001 -0.00005 -0.00001 0.00006 -0.00002 0.00002 -0.00008 -0.00003 0.00002 0.00004 0.00002 -0.00003 0.00009 0.00003 -0.00004 -0.00009 0.00003 0.00000 -0.00011 -0.00004 -0.00001 0.00013 0.00003 -0.00081 0.00027 -0.00062 0.00046 -0.00064 0.00044 -0.00048 0.00003 -0.00075 -0.00024 -0.00078 -0.00027 0.00040 0.00107 0.00042 0.00108 0.00060 0.00126 -0.00051 0.00043 -0.00173 -0.00079 0.00026 -0.00017 -0.00032 -0.00075 0.00110 0.00031 0.00035 -0.00044 -0.00003 -0.00021 0.00047 0.00030 0.00063 -0.00033 0.00013 -0.00083 -0.00195 -0.00245 -0.00005 -0.00055 0.00012 0.00056 -0.00177 -0.00133 0.00078 0.00068 0.00066 0.00055 -0.00053 0.00028 -0.00041 0.00040 -0.00062 -0.00068 -0.00060 -0.00052 -0.00058 -0.00051 -0.00030 -0.00041 -0.00035 -0.00041 -0.00051 -0.00046 -0.00070 -0.00071 -0.00065 -0.00022 -0.00022 -0.00016 -0.00006 -0.00005 -0.00001 -0.00048 -0.00047 -0.00043 -0.00042 -0.00042 -0.00053 -0.00042 -0.00043 -0.00054 -0.00032 -0.00024 -0.00017 -0.00036 -0.00028 -0.00022 0.00010 -0.00001 -0.00019 -0.00005 -0.00003 0.00001 -0.00005 0.00000 0.00007 -0.00008 0.00012 0.00004 0.00003 0.00005 -0.00001 -0.00003 0.00018 0.00000 -0.00003 0.00001 -0.00002 -0.00004 0.00000 0.00013 0.00008 0.00009 -0.00002 0.00016 0.00002 0.00001 -0.00003 -0.00007 0.00001 0.00000 0.00002 0.00001 -0.00005 0.00001 0.00000 -0.00004 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00008 0.00008 0.00000 -0.00017 0.00018 0.00008 -0.00015 0.00018 -0.00014 -0.00007 -0.00032 0.00012 0.00018 0.00004 -0.00007 0.00001 -0.00007 0.00000 0.00002 -0.00013 -0.00007 0.00000 -0.00004 0.00001 0.00003 -0.00003 0.00002 -0.00015 -0.00005 -0.00018 -0.00022 -0.00003 0.00007 -0.00014 0.00002 0.00000 -0.00001 -0.00015 0.00009 0.00006 -0.00001 0.00001 0.00000 0.00006 0.00002 -0.00003 0.00001 -0.00001 -0.00005 -0.00001 0.00002 -0.00010 0.00007 0.00002 0.00000 -0.00001 0.00001 -0.00004 0.00000 0.00006 -0.00002 0.00002 -0.00007 -0.00002 0.00003 0.00003 0.00002 -0.00002 0.00008 0.00003 -0.00004 -0.00009 0.00004 0.00000 -0.00011 -0.00003 -0.00001 0.00012 0.00003 -0.00060 0.00035 -0.00041 0.00054 -0.00049 0.00045 -0.00054 0.00020 -0.00078 -0.00004 -0.00088 -0.00014 0.00029 0.00086 0.00035 0.00092 0.00052 0.00109 -0.00059 0.00066 -0.00166 -0.00041 0.00031 -0.00020 -0.00053 -0.00104 0.00098 0.00005 0.00033 -0.00059 0.00004 -0.00018 0.00049 0.00028 0.00072 -0.00055 0.00027 -0.00100 -0.00182 -0.00233 -0.00001 -0.00053 0.00001 0.00054 -0.00178 -0.00126 0.00090 0.00074 0.00076 0.00061 -0.00060 0.00035 -0.00046 0.00048 -0.00054 -0.00060 -0.00053 -0.00041 -0.00047 -0.00040 -0.00024 -0.00033 -0.00029 -0.00039 -0.00048 -0.00044 -0.00064 -0.00064 -0.00060 -0.00013 -0.00013 -0.00009 -0.00001 -0.00001 0.00003 -0.00045 -0.00045 -0.00041 -0.00046 -0.00045 -0.00056 -0.00041 -0.00040 -0.00051 -0.00028 -0.00021 -0.00015 -0.00038 -0.00031 -0.00025 2.99761 3.32966 3.33036 3.33071 2.40719 2.40751 2.40706 2.64756 1.96755 2.64732 1.96745 2.64767 1.96769 2.66808 2.63101 1.95004 2.66789 2.63089 1.94991 2.66732 2.63132 1.94999 2.79787 2.79130 2.79778 2.79065 2.79741 2.79184 2.08134 2.08574 2.11144 2.11363 2.08566 2.08198 2.08135 2.08566 2.11149 2.08570 2.08212 2.11367 2.11164 2.08135 2.08566 2.08569 2.08200 2.11338 2.02468 2.02335 2.02550 1.78478 1.78403 1.78392 2.15549 1.94932 2.17773 2.15491 1.95010 2.17751 2.15653 1.94867 2.17719 2.11440 2.08885 2.07278 2.11333 2.08904 2.07315 2.11567 2.08867 2.07319 1.96288 1.95147 2.00868 1.96433 1.95096 2.01024 1.96189 1.95234 2.00926 2.14194 2.17381 1.96743 2.14210 2.17272 1.96837 2.14221 2.17407 1.96690 1.90120 1.89601 1.97782 1.89149 1.90268 1.89292 1.98039 1.89542 1.90687 1.88744 1.89761 1.89440 1.90023 1.89555 1.97903 1.89135 1.90274 1.89316 1.89597 1.90686 1.98034 1.89433 1.88717 1.89745 1.97786 1.90117 1.89636 1.90211 1.89269 1.89194 1.89594 1.90614 1.97995 1.89430 1.88792 1.89788 -1.54569 1.63282 0.67348 -2.43120 2.51614 -0.58854 -1.54600 1.63295 2.51716 -0.58708 0.67441 -2.42982 -1.55269 1.63000 0.66814 -2.43236 2.51146 -0.58903 -0.22898 2.91549 2.87085 -0.26786 -0.23176 2.91119 2.86759 -0.27265 -0.21800 2.92640 2.87710 -0.26168 1.79616 -2.19581 -1.21559 1.07563 -0.10081 3.03785 2.91211 -0.23242 1.77881 -2.21013 -1.22846 1.06579 -0.10513 3.03508 2.90333 -0.23964 1.82562 -2.16564 -1.20045 1.09148 -0.09672 3.04200 2.93035 -0.21412 -0.97082 -3.02787 1.15029 3.05027 0.99321 -1.11181 -1.15558 3.02828 0.96485 1.11209 -0.98723 -3.05066 -0.96907 -3.02517 1.15223 3.04993 0.99383 -1.11196 3.03115 0.96748 -1.15270 -0.98134 -3.04501 1.11800 1.15032 -0.97006 -3.02786 -1.11262 3.05019 0.99239 3.03090 0.96770 -1.15226 -0.98468 -3.04788 1.11534 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000020 0.009313 0.002328 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.725465e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 3 4 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 2 6 7 8 15 16 17 15 24 16 25 17 26 12 15 27 13 16 28 14 17 29 18 19 20 21 22 23 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 1.5862 1.762 1.7625 1.7626 1.2738 1.274 1.2738 1.401 1.0411 1.4009 1.0411 1.4011 1.0412 1.4119 1.3923 1.0319 1.4117 1.3922 1.0319 1.4115 1.3924 1.0319 1.4806 1.477 1.4805 1.4767 1.4803 1.4773 1.1014 1.1037 1.1173 1.1185 1.1037 1.1017 1.1014 1.1037 1.1174 1.1037 1.1018 1.1185 1.1174 1.1014 1.1037 1.1037 1.1017 1.1184 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 6 6 7 1 1 15 1 1 16 1 1 17 12 12 15 13 13 16 14 14 17 9 9 18 10 10 20 11 11 22 3 3 6 4 4 7 5 5 8 12 12 12 30 30 31 12 12 12 33 33 34 13 13 13 36 36 37 13 13 13 39 39 40 14 14 14 42 42 43 14 14 14 45 45 46 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 6 7 8 7 8 8 15 24 24 16 25 25 17 26 26 15 27 27 16 28 28 17 29 29 18 19 19 20 21 21 22 23 23 6 9 9 7 10 10 8 11 11 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 116.0009 115.9293 116.0623 102.2501 102.213 102.2201 123.4902 111.6959 124.7789 123.4858 111.7258 124.7521 123.5581 111.6543 124.7433 121.1498 119.6824 118.7607 121.0927 119.697 118.783 121.2211 119.6709 118.783 112.4662 111.8098 115.0977 112.5505 111.7921 115.1906 112.4099 111.8564 115.1299 122.723 124.5505 112.7265 122.7417 124.4826 112.7756 122.7404 124.5645 112.6947 108.9274 108.6322 113.3227 108.3734 109.0157 108.4588 113.4686 108.5985 109.2616 108.1383 108.7238 108.5406 108.8753 108.6065 113.3925 108.3668 109.0157 108.471 108.6301 109.2592 113.4662 108.5358 108.1249 108.7149 113.324 108.9246 108.6518 108.9849 108.4483 108.3983 108.6294 109.2203 113.4447 108.5361 108.1631 108.7389 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 7 7 8 8 2 2 6 6 8 8 2 2 6 6 7 7 1 1 24 24 1 1 25 25 1 1 26 26 15 15 27 27 12 12 27 27 16 16 28 28 13 13 28 28 17 17 29 29 14 14 29 29 9 9 9 19 19 19 9 9 9 18 18 18 10 10 10 21 21 21 10 10 10 20 20 20 11 11 11 23 23 23 11 11 11 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 16 16 16 16 17 17 17 17 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 15 24 15 24 15 24 16 25 16 25 16 25 17 26 17 26 17 26 3 9 3 9 4 10 4 10 5 11 5 11 18 19 18 19 3 6 3 6 20 21 20 21 4 7 4 7 22 23 22 23 5 8 5 8 30 31 32 30 31 32 33 34 35 33 34 35 36 37 38 36 37 38 39 40 41 39 40 41 42 43 44 42 43 44 45 46 47 45 46 -88.5274 93.5335 38.6108 -139.3284 144.1924 -33.7468 -88.5485 93.5496 144.2674 -33.6345 38.6913 -139.2106 -88.9794 93.3426 38.2614 -139.4165 143.8663 -33.8116 -13.0858 167.0074 164.5827 -15.324 -13.2966 166.8103 164.3311 -15.562 -12.5466 167.6676 164.8267 -14.9591 102.9101 -125.8003 -69.6763 61.6133 -5.8173 174.0874 166.8359 -13.2594 102.0224 -126.4976 -70.3847 61.0953 -6.0244 173.8665 166.4506 -13.6585 104.5492 -124.1244 -68.8241 62.5023 -5.5076 174.2736 167.9232 -12.2956 -55.5925 -173.45 65.9374 174.7911 56.9337 -63.6789 -66.1965 173.5262 55.2982 63.7406 -56.5367 -174.7647 -55.4871 -173.2928 66.0521 174.7555 56.9498 -63.7053 173.6726 55.4336 -66.0465 -56.2009 -174.4399 64.08 65.9349 -55.5545 -173.4513 -63.7247 174.7859 56.8891 173.6741 55.4572 -66.0109 -56.396 -174.6129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.12796099999986 AuxInfo=1/0/N:18,19,20,21,22,23,15,16,17,9,10,11,6,7,8,12,13,14,3,4,5,2,1/E:(1,2,3,4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:7.3,8.3,9.3,19.1,20.1,21.1,22.1,23.4/rA:47P4O1O1O1O1NNNNNNNNNC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s1;s1;s1;;;;s9;s10;s11;s3s6s9;s4s7s10;s5s8s11;s12;s12;s13;s13;s14;s14;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.470500 0.000000 2.993800 3.715238 0.000000 2.993925 3.715420 4.939817 0.000000 2.993873 3.715448 4.939770 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0.000000 7.104693 8.025993 9.109538 7.294090 4.597830 7.071956 7.985253 5.505220 8.483993 9.254145 3.328830 9.674607 9.720924 2.107664 8.220494 8.053067 4.354125 10.799021 9.603184 10.765483 10.276015 2.717136 1.103697 6.284115 8.643737 5.694135 8.016713 9.972803 3.790399 11.001803 11.713538 10.747884 9.411585 10.630836 8.939591 10.434421 11.137398 11.673954 10.679869 9.571226 11.173359 3.168577 3.690139 2.474898 0.000000 5.945362 7.097152 7.748806 5.872210 3.901060 5.936227 6.550018 4.354884 7.396623 7.667998 2.616923 8.537944 8.116078 2.113728 6.995058 6.550846 3.450907 9.771464 8.495706 9.252759 8.575141 3.427668 1.101741 5.300359 7.172222 4.433920 7.112580 8.383739 3.043505 9.954617 10.632749 9.883115 8.482122 9.484795 7.734189 9.030285 9.634664 10.139332 9.002067 7.826481 9.455388 3.859347 4.215831 3.695119 1.790282 0.000000 6.620671 7.517581 8.906802 6.137346 4.788273 7.001592 7.292308 4.877252 8.753288 8.236888 2.769002 9.987930 8.519075 2.178970 8.207086 7.079725 4.069053 11.144905 10.095246 9.460127 9.140508 2.854302 1.118396 6.412864 8.082686 4.753931 8.449251 9.067180 2.722667 11.207918 12.063530 11.241999 10.088132 11.110474 9.384312 9.102513 9.728149 10.438955 9.431359 8.538735 10.117748 2.759626 3.859078 3.178914 1.799589 1.804532 0.000000 0.1654510 0.1649027 0.0951124 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 263 263 263 263 263 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 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= 18145 NPrTT= 90654 LenC2= 14449 LenP2D= 42378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 2.66D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 264 264 265 265 265 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1489.90377426325 -1489.32703803537 0.576736227883 -1490.31771816310 -0.990680127733 -1490.47917490123 -0.161456738125 -1490.63706428244 -0.157889381209 -1490.65401353094 -0.016949248500 -1490.65932904793 -0.005315516988 -1490.65967253129 -0.000343483362 -1490.65969340597 -0.000020874684 -1490.65982970442 -0.000136298449 -1490.65982936426 0.000000340157 -1490.65983037993 -0.000001015667 -1490.65983121717 -0.000000837242 -1490.65983129267 -0.000000075499 -1490.65983129634 -0.000000003670 -1490.65983129647 -0.000000000131 -1490.65983129658 -0.000000000107 -1490.65983130 17 1.485184663371e+03 -8.017876317403e+03 2.783216157883e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267464 IEndB= 267464 NGot= 402653184 MDV= 402484443 LenX= 402484443 LenY= 402402206 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. -2.43651710e-02 -1.55594456e-01 -1.39461014e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 15 8 8 8 8 7 7 7 7 7 7 7 7 7 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 -0.001893572 -0.012749035 -0.114877735 0.002312229 0.014622097 0.131072565 0.021386170 0.057733870 -0.002877411 -0.060597635 -0.009835924 0.006141424 0.039286751 -0.046653387 0.008521362 0.011721892 -0.020229075 -0.010558059 0.010242790 0.018236707 -0.014830616 -0.022678284 -0.002241398 -0.012013483 -0.009200067 0.018790454 0.012020813 -0.010035245 -0.015150480 0.015761323 0.019951216 0.001007361 0.013474708 0.010789190 -0.023760931 -0.006339302 0.014284112 0.019884851 -0.011228303 -0.025504323 0.001046986 -0.008440031 -0.019058365 -0.058078465 -0.001420746 0.059141800 0.011325260 -0.010440373 -0.040485866 0.044127484 -0.012479648 -0.000074677 0.021356737 0.001667255 -0.000384186 0.019542051 -0.006262356 -0.018125601 -0.010163685 0.005422767 -0.017355397 -0.010691039 -0.002620231 0.018328927 -0.009920688 0.004869773 0.017524000 -0.010230938 -0.003229315 -0.004527703 0.018182817 0.004301764 -0.012789045 -0.012063872 0.007815185 0.017715194 -0.004044402 0.006328641 -0.002756078 -0.003860316 -0.000337378 0.004651943 -0.000613857 -0.000801673 -0.001925807 0.004170907 -0.001248706 -0.001567240 -0.000525380 -0.000952336 0.000968345 -0.000906477 -0.001166804 -0.001887965 -0.011361781 -0.001749033 0.000238895 -0.009841622 0.004237268 0.002324561 -0.001112820 0.000168200 -0.000215552 0.000036461 0.002986588 0.001137918 -0.001265676 -0.000932719 0.000128625 0.001082250 -0.001358547 0.010443663 0.003619555 -0.003585172 -0.000178047 0.002583672 -0.000201304 0.000419181 0.000228347 0.002962596 0.008840871 0.005578921 0.002379906 -0.008695787 0.006753600 -0.003695040 0.000394223 0.001447901 -0.001215053 -0.001169655 -0.000609209 -0.001146768 -0.002143593 -0.001420649 0.000265188 -0.000041536 0.000690156 0.002914761 -0.008941272 0.005282661 0.002696055 0.131072565 0.021289256 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1490.70061002447 -1490.70062406464 -0.000014040168 -1490.70062366253 0.000000402109 -1490.70062417056 -0.000000508026 -1490.70062421157 -0.000000041012 -1490.70062421452 -0.000000002953 -1490.70062421612 -0.000000001594 -1490.70062421617 -0.000000000057 -1490.70062421621 -0.000000000039 -1490.70062422 9 1.484420165727e+03 -7.998061207501e+03 2.773594579627e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267464 IEndB= 267464 NGot= 402653184 MDV= 402484443 LenX= 402484443 LenY= 402402206 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.504504 -18.739064 -18.738998 -18.738899 -18.728950 -14.051886 -14.051885 -14.051862 -14.037105 -14.037053 -14.036923 -14.020538 -14.020520 -14.020509 -10.039062 -10.039040 -10.039013 -9.924980 -9.924905 -9.924805 -9.921088 -9.920780 -9.920592 -6.473289 -4.689780 -4.689777 -4.688625 -0.974788 -0.968934 -0.968865 -0.914556 -0.911769 -0.911688 -0.893562 -0.836420 -0.829849 -0.829811 -0.771803 -0.758618 -0.758559 -0.652746 -0.652666 -0.652640 -0.634054 -0.603429 -0.603349 -0.562798 -0.549516 -0.549486 -0.538375 -0.524317 -0.524253 -0.500749 -0.474744 -0.474661 -0.464472 -0.438738 -0.438425 -0.430587 -0.424604 -0.424385 -0.398506 -0.398407 -0.397503 -0.388061 -0.372217 -0.372183 -0.370103 -0.369949 -0.362245 -0.359142 -0.359076 -0.358186 -0.356489 -0.353294 -0.352909 -0.342065 -0.336951 -0.336828 -0.336763 -0.249718 -0.249059 -0.248896 -0.239104 -0.231855 -0.231635 -0.228580 -0.218986 -0.218826 -0.216359 -0.216276 -0.187104 -0.186628 -0.186174 -0.023170 -0.010848 -0.010531 -0.004102 0.022708 0.022754 0.047931 0.057559 0.057666 0.073627 0.075437 0.075524 0.101479 0.101825 0.101870 0.106016 0.108425 0.108604 0.108774 0.125581 0.125721 0.133213 0.142094 0.142224 0.150585 0.155675 0.156586 0.156676 0.159463 0.159939 0.160247 0.176038 0.176205 0.176261 0.186794 0.186931 0.188950 0.195268 0.195385 0.198794 0.204010 0.204211 0.206178 0.227591 0.227955 0.230638 0.257406 0.257773 0.261275 0.275177 0.277820 0.277948 0.286057 0.288504 0.288700 0.288995 0.306123 0.306499 0.322558 0.326410 0.326546 0.337553 0.343448 0.344137 0.346542 0.352023 0.352045 0.361633 0.374209 0.374477 0.376032 0.398139 0.398621 0.426412 0.428444 0.428555 0.456397 0.456946 0.462191 0.494730 0.494825 0.499204 0.534866 0.535469 0.535983 0.547704 0.558341 0.558644 0.586083 0.600059 0.600495 0.607489 0.614768 0.615259 0.619848 0.653016 0.653734 0.680541 0.681644 0.694255 0.715641 0.723105 0.727447 0.728096 0.766956 0.767992 0.768602 0.791196 0.800941 0.801535 0.807853 0.824783 0.827724 0.828145 0.847109 0.847398 0.852104 0.872888 0.873159 0.887530 0.890579 0.891071 0.933428 0.934137 0.939496 0.969225 0.985750 0.986732 1.012314 1.012490 1.015546 1.038726 1.039789 1.047315 1.062238 1.066685 1.067052 1.073741 1.074760 1.089957 1.101111 1.101560 1.106351 1.113214 1.113621 1.119818 1.168317 1.169369 1.170724 1.217541 1.218368 1.223622 1.277725 1.278163 1.354936 1.408802 1.409639 1.416114 1.426052 1.426488 1.434764 1.547186 1.660126 1.660814 1.743374 4.705079 4.731471 4.731785 6.272706 22.342833 22.343146 22.346564 22.524618 22.524698 22.525550 22.575178 22.575486 22.575600 31.429583 31.429767 31.450051 31.482768 31.483104 31.490520 31.496049 31.496185 31.526447 41.498125 41.536405 41.536604 41.566444 166.639531 106.133767 29.117910 29.117911 29.117915 29.118299 22.046750 22.046753 22.046761 22.050716 22.050715 22.050710 22.044186 22.044378 22.044541 15.961576 15.961559 15.961553 15.957576 15.957569 15.957574 15.957521 15.957514 15.957524 15.610001 14.676569 14.676598 14.674341 2.223198 2.282917 2.283171 2.081188 2.191583 2.191867 2.562698 2.465758 2.096267 2.096331 1.953855 1.984157 1.984254 1.445772 1.445951 1.445847 1.886455 1.679747 1.679853 1.871094 1.678223 1.678421 1.724958 1.505969 1.506215 1.573482 1.514622 1.514972 1.533937 1.528036 1.525908 1.317370 1.489640 1.486178 1.135830 1.138977 1.067184 1.554938 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N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 46 H 1S 2S 47 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|46 H 1S|2S|47 H 1S|2S 0.74218 1.22742 0.95304 1.02820 1.02454 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1180 -0.5365 -4.8561 4.8871 -114.7480 -115.4238 -154.1367 -0.2395 -0.8089 -4.4109 13.3549 12.6790 -26.0339 -0.2395 -0.8089 -4.4109 30.7995 120.3715 -4.7628 -41.7621 -145.2374 10.5647 -4.9839 -5.9342 -20.4185 6.6397 -6078.3108 -6039.3240 -1360.5519 -0.5581 -5.9212 20.7112 150.0814 52.2079 282.0740 -2006.3365 -1332.2630 -1278.1416 169.6658 61.2913 -9.1947 0 -1490.7006242 5.926E-9 2.159E-5 9.9290129,9.4265201,-19.355533,-0.1780884,-0.6013957,-3.2793661 C01 [X(C9H24N9O4P1)] -0.046415 -0.2110608 -1.9105533 @ 0.000013502 0.000045111 -0.000093059 -0.000014127 -0.000003914 0.000046032 0.000001469 -0.000027140 -0.000020088 0.000028654 -0.000034299 0.000035856 -0.000034265 0.000015515 0.000036768 0.000036413 0.000031399 0.000002257 -0.000058730 0.000003377 0.000023238 -0.000022052 0.000033091 0.000026103 0.000015258 -0.000010397 -0.000011088 0.000057771 -0.000001986 -0.000010293 -0.000021691 -0.000007123 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-0.000003811 -0.000008753 -0.000006652 -0.000005816 -0.000003831 -0.000005852 -0.000004876 -0.000005688 0.000002662 -0.000004343 -0.000008676 0.000004885 0.000007507 -0.000002499 -0.000001367 0.000002304 -0.000002772 0.000003815 -0.000000411 -0.000008240 0.000005919 0.000007760 -0.000001843 -0.000003576 0.000008309 -0.000002672 0.000000297 0.000015536 0.000000295 0.000006658 329.12796099999986 AuxInfo=1/0/N:18,19,20,21,22,23,15,16,17,9,10,11,6,7,8,12,13,14,3,4,5,2,1/E:(1,2,3,4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:7.3,8.3,9.3,19.1,20.1,21.1,22.1,23.4/rA:47P4O1O1O1O1NNNNNNNNNC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s1;s1;s1;;;;s9;s10;s11;s3s6s9;s4s7s10;s5s8s11;s12;s12;s13;s13;s14;s14;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000266908 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C9H24N9O4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 329.12796099999986 0 1 AuxInfo=1/0/N:18,19,20,21,22,23,15,16,17,9,10,11,6,7,8,12,13,14,3,4,5,2,1/E:(1,2,3,4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:7.3,8.3,9.3,19.1,20.1,21.1,22.1,23.4/rA:47P4O1O1O1O1NNNNNNNNNC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s1;s1;s1;;;;s9;s10;s11;s3s6s9;s4s7s10;s5s8s11;s12;s12;s13;s13;s14;s14;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25327.inp" -scrdir="/scratch/" chk=000266908-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 000266908 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 31 16 16 16 16 14 14 14 14 14 14 14 14 14 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 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 0 0 0 0 2 2 2 2 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000155 0.000046 0.073239 0.025166 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.160340e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2249.3457870643 286 660 286 94 94 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.12796099999986 AuxInfo=1/0/N:18,19,20,21,22,23,15,16,17,9,10,11,6,7,8,12,13,14,3,4,5,2,1/E:(1,2,3,4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:7.3,8.3,9.3,19.1,20.1,21.1,22.1,23.4/rA:47P4O1O1O1O1NNNNNNNNNC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s1;s1;s1;;;;s9;s10;s11;s3s6s9;s4s7s10;s5s8s11;s12;s12;s13;s13;s14;s14;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.586216 0.000000 3.100842 3.936544 0.000000 3.101829 3.938361 5.046060 0.000000 3.102081 3.941653 5.044579 5.045769 0.000000 1.761986 2.840978 2.348421 4.499016 2.735533 0.000000 1.762452 2.840274 2.736390 2.348687 4.498610 2.743837 0.000000 1.762560 2.842421 4.498459 2.736614 2.348602 2.743206 2.743705 0.000000 3.995095 4.793303 2.360668 6.544953 4.389516 2.325614 4.482426 5.012813 0.000000 3.995516 4.790952 4.393505 2.360007 6.545606 5.015029 2.326155 4.482914 6.471893 0.000000 3.997196 4.803415 6.539908 4.387716 2.360928 4.479694 5.009983 2.325362 6.464171 6.464585 0.000000 5.222112 5.979767 2.851772 7.568679 5.763321 3.651342 5.402175 6.315690 1.411863 7.123573 7.802514 0.000000 5.221675 5.977936 5.766802 2.849410 7.567141 6.316455 3.650994 5.400858 7.810210 1.411694 7.112627 8.438392 0.000000 5.224482 5.990475 7.563827 5.761582 2.853173 5.400213 6.313034 3.651429 7.115833 7.804161 1.411475 8.430118 8.427968 0.000000 2.791379 3.707816 1.273842 5.245443 4.020187 1.401030 3.106288 4.006698 1.392273 5.137445 5.802625 2.442418 6.497576 6.686454 0.000000 2.791675 3.707039 4.021922 1.273991 5.245272 4.007502 1.400949 3.106422 5.807654 1.392208 5.131188 6.691126 2.441528 6.492537 4.455377 0.000000 2.792806 3.713855 5.242888 4.020650 1.273786 3.104546 4.005926 1.401068 5.132459 5.806291 1.392448 6.493358 6.687351 2.443087 4.452551 4.453835 0.000000 5.978322 6.396531 3.647221 8.545446 6.662159 4.523134 6.278593 7.264430 2.404797 8.028193 8.815104 1.480566 9.388294 9.444196 3.361325 7.627518 7.459207 0.000000 6.211595 7.153357 4.011255 8.350431 6.204850 4.545369 6.359314 7.018278 2.392590 7.970321 8.202410 1.477024 9.196622 8.648918 3.521157 7.547148 7.004007 2.495761 0.000000 5.971767 6.387862 6.671775 3.630581 8.533900 7.262769 4.521373 6.265073 8.823620 2.405764 8.004281 9.456689 1.480477 9.364072 7.465178 3.354303 7.612078 10.262755 10.344297 0.000000 6.215438 7.152754 6.208028 4.017275 8.358915 7.024002 4.547030 6.367594 8.215671 2.391932 7.969330 8.661485 1.476702 9.197382 7.011516 3.524545 7.553456 9.692731 9.252545 2.496699 0.000000 5.996529 6.426587 8.563593 6.651984 3.674762 6.301766 7.270973 4.528764 8.053352 8.812339 2.403494 9.412852 9.430541 1.480337 7.649928 7.456769 3.374407 10.285612 9.714725 10.218616 10.328710 0.000000 6.201285 7.157237 8.317859 6.203531 3.992869 6.332888 7.001158 4.539210 7.927417 8.197099 2.393157 9.150313 8.644253 1.477295 7.512848 6.996241 3.511320 10.295901 9.194909 9.668738 9.241111 2.496241 0.000000 2.354767 3.349145 3.293630 4.975552 1.882498 1.041145 3.575507 2.735170 2.584022 5.814176 3.948347 3.981370 7.042261 4.665887 2.170473 4.701927 2.593013 4.875784 4.641280 8.032723 7.739223 5.548057 5.642112 0.000000 2.355513 3.348846 1.884215 3.293291 4.974544 2.736067 1.041068 3.574961 3.951273 2.584909 5.807166 4.667736 3.981280 7.037059 2.595271 2.170076 4.699231 5.522387 5.669395 4.880526 4.640005 8.045910 7.706666 3.698337 0.000000 2.354831 3.348777 4.975291 1.883600 3.293935 3.575140 2.735527 1.041240 5.812221 3.951266 2.582268 7.042111 4.665933 3.980045 4.701347 2.594970 2.170247 8.037158 7.732115 5.505168 5.678953 4.869719 4.640169 3.698083 3.697589 0.000000 4.196704 4.896824 3.253608 6.920410 3.932893 2.473407 5.024170 5.017552 1.031934 7.153219 6.177440 2.121600 8.480052 6.671866 2.094251 6.336120 4.876083 2.831437 2.761191 9.489706 8.961865 7.510797 7.555116 2.329566 4.661564 5.924078 0.000000 4.197716 4.892192 3.940625 3.252855 6.923470 5.022623 2.475424 5.025836 6.188132 1.031862 7.148130 6.682882 2.121540 8.476805 4.884372 2.094368 6.336719 7.484535 7.601986 2.837850 2.757131 9.487511 8.941609 5.929058 2.333979 4.662249 6.965380 0.000000 4.199622 4.912776 6.912269 3.924061 3.255154 5.020564 5.010732 2.471551 7.143873 6.168673 1.031913 8.469865 6.657682 2.121110 6.329017 4.867922 2.094625 9.483169 8.942935 7.447905 7.583449 2.823771 2.767797 4.658267 5.914681 2.322270 6.954723 6.948856 0.000000 5.543350 5.753802 3.278498 8.142684 6.652570 4.318483 5.830019 7.004518 2.627409 7.564469 8.735306 2.112584 8.948312 9.484222 3.182881 7.189685 7.349150 1.101386 3.423879 9.696873 9.362658 10.261586 10.422792 4.830292 5.076141 7.745152 3.133745 6.971748 9.324678 0.000000 6.909357 7.358644 4.299259 9.311006 7.683430 5.489913 7.018851 8.212002 3.337254 8.571522 9.797310 2.110561 9.891946 10.429875 4.232593 8.319159 8.452301 1.103724 2.721491 10.764403 10.069040 11.320650 11.215778 5.884843 6.172383 8.933536 3.838651 7.945186 10.451194 1.788187 0.000000 6.388551 6.708285 4.469251 9.145914 6.656257 4.862117 6.947677 7.576856 2.779764 8.855875 8.926823 2.179550 10.232346 9.426025 3.925324 8.325516 7.593141 1.117343 2.850336 11.108644 10.604823 10.164718 10.335212 5.013018 6.295973 8.436808 2.794510 8.378601 9.669440 1.806502 1.802111 0.000000 6.631203 7.506547 4.803109 8.946036 6.149686 4.886449 7.029761 7.317318 2.770049 8.799352 8.257520 2.179119 10.039584 8.542184 4.078871 8.245605 7.099200 2.852719 1.118522 11.193230 10.162546 9.524831 9.117322 4.762126 6.440212 8.117026 2.717463 8.496043 9.084070 3.857987 3.176765 2.757250 0.000000 7.112462 8.021525 4.612333 9.137274 7.293893 5.509213 7.093794 7.998725 3.328142 8.522153 9.255607 2.107020 9.716391 9.722126 4.360987 8.249854 8.057774 2.717016 1.103679 10.846207 9.654653 10.808973 10.223781 5.693985 6.306642 8.664816 3.785859 8.059511 9.969244 3.689691 2.474679 3.168623 1.799394 0.000000 5.968032 7.107685 3.939031 7.800852 5.864215 4.365081 5.983547 6.574083 2.615517 7.467635 7.667496 2.114013 8.612620 8.107799 3.470161 7.052455 6.555580 3.427845 1.101737 9.849023 8.584273 9.279585 8.513559 4.429735 5.350437 7.208796 3.031575 7.190216 8.381197 4.216392 3.695595 3.858335 1.804462 1.790315 0.000000 5.530912 5.742463 6.659717 3.251529 8.120613 6.996526 4.313004 5.805839 8.737082 2.627147 7.530103 9.490878 2.111849 8.912762 7.350048 3.170348 7.163535 10.235545 10.459859 1.101396 3.423897 9.641379 9.332109 7.732764 4.833559 5.046486 9.322275 3.140945 6.927666 9.611782 10.823885 11.010535 11.242336 11.038837 10.018331 0.000000 6.902018 7.350776 7.691035 4.282604 9.296779 8.208314 5.487029 7.003746 9.804269 3.337451 8.543785 10.440927 2.110122 9.862934 8.456353 4.225487 8.301058 11.297409 11.264061 1.103681 2.722575 10.708723 10.043418 8.926706 5.887489 6.153898 10.457036 3.843639 7.903597 10.761995 11.787448 12.146536 12.113601 11.760569 10.709625 1.788084 0.000000 6.383760 6.696243 6.674294 4.453992 9.139262 7.581148 4.863830 6.936864 8.943688 2.782932 8.835773 9.448535 2.180346 10.212865 7.606809 3.920294 8.314002 10.147283 10.395562 1.117377 2.852919 11.072612 10.583096 8.438616 5.024072 6.280909 9.682346 2.804633 8.345450 9.526978 10.567076 11.045595 11.299118 10.808581 9.975506 1.806538 1.802242 0.000000 7.116645 8.022481 7.296808 4.618526 9.145228 8.003961 5.511049 7.101928 9.268440 3.327996 8.520608 9.734294 2.107162 9.716010 8.064783 4.364499 8.255800 10.787308 10.281512 2.716338 1.103702 10.822762 9.646635 8.671246 5.692846 6.316129 9.988312 3.782623 8.039911 10.464490 11.161267 11.692848 11.179450 10.682445 9.572515 3.689236 2.474226 3.167560 0.000000 5.976898 7.112665 5.864843 3.953212 7.816592 6.582732 4.369018 6.000213 7.681952 2.615810 7.474781 8.119285 2.113757 8.621940 6.563451 3.478091 7.066744 9.260204 8.571028 3.428215 1.101810 9.844277 8.575816 7.220087 4.426793 5.370084 8.404720 3.026971 7.178343 9.045196 9.637938 10.147432 9.456245 8.988398 7.820846 4.215310 3.694740 3.861813 1.790339 0.000000 6.632981 7.500353 6.154992 4.806210 8.955381 7.324135 4.887141 7.036887 8.273665 2.768159 8.798688 8.558817 2.178811 10.041743 7.108862 4.080256 8.251987 9.502174 9.182053 2.856527 1.118529 11.183047 10.149833 8.125712 4.761563 6.447926 9.104464 2.711618 8.477890 9.144963 9.774502 10.478620 10.159812 9.471464 8.581300 3.860544 3.182271 2.763504 1.799266 1.804425 0.000000 6.409416 6.749241 9.161247 6.637274 4.497560 6.970825 7.579437 4.866975 8.879658 8.912607 2.778398 10.254320 9.397212 2.179442 8.346309 7.582595 3.938830 11.134657 10.619861 10.080148 10.348950 1.117445 2.851286 6.321576 8.441062 5.001978 8.405465 9.662125 2.785416 11.042645 12.171633 11.068932 10.495994 11.706904 10.155484 9.453449 10.484624 10.987272 10.751221 9.937753 11.258802 0.000000 5.571610 5.789212 8.181724 6.643120 3.324098 5.873002 7.021810 4.328710 7.617014 8.738262 2.625628 9.001501 9.473996 2.112354 7.235060 7.352164 3.203951 9.747527 9.417377 10.195835 10.457477 1.101394 3.424241 5.123127 7.769016 4.824617 7.027216 9.335569 3.122595 9.661567 10.813348 9.574555 9.203051 10.518960 9.096791 9.556865 10.771139 10.980370 11.026161 10.030152 11.247059 1.806245 0.000000 6.925396 7.384979 9.328188 7.675726 4.322776 7.039971 8.218458 5.494998 8.595155 9.797467 3.336324 9.915319 10.420119 2.110579 8.340088 8.451644 4.243219 10.783164 10.091754 11.257825 11.255429 1.103679 2.721993 6.195790 8.941936 5.880563 7.969350 10.459100 3.832914 10.844702 11.806933 10.578994 9.797106 11.183923 9.660175 10.709853 11.736471 12.115315 11.744286 10.712376 12.110738 1.802038 1.788436 0.000000 7.104693 8.025994 9.109539 7.294090 4.597830 7.071956 7.985253 5.505220 8.483993 9.254145 3.328830 9.674608 9.720924 2.107665 8.220494 8.053067 4.354125 10.799021 9.603184 10.765483 10.276015 2.717136 1.103697 6.284115 8.643737 5.694135 8.016714 9.972803 3.790399 11.001804 11.713538 10.747884 9.411586 10.630836 8.939591 10.434420 11.137399 11.673954 10.679869 9.571226 11.173358 3.168578 3.690139 2.474898 0.000000 5.945362 7.097152 7.748807 5.872210 3.901060 5.936228 6.550018 4.354884 7.396623 7.667998 2.616923 8.537944 8.116078 2.113728 6.995058 6.550846 3.450907 9.771464 8.495706 9.252759 8.575141 3.427667 1.101740 5.300359 7.172223 4.433921 7.112580 8.383739 3.043505 9.954618 10.632749 9.883116 8.482123 9.484795 7.734189 9.030284 9.634665 10.139332 9.002068 7.826481 9.455388 3.859346 4.215831 3.695118 1.790281 0.000000 6.620671 7.517582 8.906803 6.137346 4.788274 7.001593 7.292308 4.877253 8.753288 8.236888 2.769003 9.987931 8.519075 2.178971 8.207086 7.079725 4.069054 11.144906 10.095247 9.460127 9.140508 2.854303 1.118396 6.412865 8.082687 4.753932 8.449252 9.067181 2.722668 11.207919 12.063530 11.242000 10.088133 11.110474 9.384312 9.102513 9.728149 10.438956 9.431360 8.538736 10.117747 2.759627 3.859078 3.178914 1.799588 1.804531 0.000000 C9H24N9O4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.12796099999986 AuxInfo=1/0/N:18,19,20,21,22,23,15,16,17,9,10,11,6,7,8,12,13,14,3,4,5,2,1/E:(1,2,3,4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:7.3,8.3,9.3,19.1,20.1,21.1,22.1,23.4/rA:47P4O1O1O1O1NNNNNNNNNC3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;s1;s1;s1;;;;s9;s10;s11;s3s6s9;s4s7s10;s5s8s11;s12;s12;s13;s13;s14;s14;s6;s7;s8;s9;s10;s11;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1654510 0.1649027 0.0951124 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= 18145 NPrTT= 90654 LenC2= 14449 LenP2D= 42378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 2.66D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 265 265 265 265 265 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1489.93427956427 -1489.04542655402 0.888853010249 -1490.28396762753 -1.238541073514 -1490.39646283092 -0.112495203389 -1490.64536480511 -0.248901974192 -1490.68709905839 -0.041734253279 -1490.69956744066 -0.012468382272 -1490.70034904107 -0.000781600411 -1490.70039441147 -0.000045370399 -1490.70054863992 -0.000154228445 -1490.70054611143 0.000002528488 -1490.70055016363 -0.000004052196 -1490.70055076036 -0.000000596734 -1490.70055083055 -0.000000070188 -1490.70055083934 -0.000000008793 -1490.70055083948 -0.000000000139 -1490.70055083958 -0.000000000104 -1490.70055083959 -0.000000000004 -1490.70055084 18 1.484420525999e+03 -7.998062146077e+03 2.773595282174e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 267940 IEndB= 267940 NGot= 402653184 MDV= 402483967 LenX= 402483967 LenY= 402401730 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652424 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 2.65D+02 4.24D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 1.26D+02 2.27D+00. 141 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 3.36D-01 7.13D-02. 141 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 1.84D-04 1.59D-03. 87 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 1.87D-08 1.16D-05. 8 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 2.12D-12 1.37D-07. 3 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 7.15D-16 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 662 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.026 0.052 238.647 0.046 -0.027 162.610 366.107 0.170 365.893 -0.148 -0.091 273.238 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5492.800S Sat Mar 3 09:02:40 2018 -76.50449 -18.73906 -18.73900 -18.73890 -18.72892 -14.05189 -14.05186 -14.05186 -14.03709 -14.03705 -14.03691 -14.02053 -14.02051 -14.02049 -10.03906 -10.03903 -10.03901 -9.92498 -9.92491 -9.92480 -9.92109 -9.92078 -9.92059 -6.47328 -4.68977 -4.68977 -4.68862 -0.97478 -0.96893 -0.96886 -0.91455 -0.91177 -0.91169 -0.89355 -0.83641 -0.82984 -0.82981 -0.77180 -0.75862 -0.75856 -0.65275 -0.65266 -0.65264 -0.63405 -0.60343 -0.60335 -0.56280 -0.54951 -0.54948 -0.53837 -0.52431 -0.52425 -0.50074 -0.47474 -0.47466 -0.46447 -0.43873 -0.43842 -0.43058 -0.42460 -0.42438 -0.39850 -0.39841 -0.39750 -0.38805 -0.37221 -0.37218 -0.37010 -0.36995 -0.36225 -0.35914 -0.35908 -0.35819 -0.35649 -0.35329 -0.35291 -0.34205 -0.33695 -0.33683 -0.33676 -0.24971 -0.24905 -0.24888 -0.23910 -0.23185 -0.23163 -0.22858 -0.21898 -0.21882 -0.21635 -0.21627 -0.18710 -0.18663 -0.18617 -0.02316 -0.01084 -0.01052 -0.00409 0.02272 0.02278 0.04793 0.05756 0.05767 0.07364 0.07544 0.07553 0.10148 0.10182 0.10187 0.10603 0.10843 0.10861 0.10878 0.12558 0.12573 0.13322 0.14210 0.14222 0.15061 0.15568 0.15658 0.15668 0.15946 0.15995 0.16025 0.17604 0.17621 0.17627 0.18680 0.18693 0.18895 0.19529 0.19540 0.19880 0.20401 0.20422 0.20618 0.22760 0.22798 0.23066 0.25741 0.25778 0.26127 0.27521 0.27784 0.27797 0.28611 0.28857 0.28875 0.28903 0.30613 0.30650 0.32258 0.32644 0.32657 0.33755 0.34347 0.34416 0.34656 0.35204 0.35206 0.36165 0.37423 0.37449 0.37605 0.39822 0.39864 0.42641 0.42844 0.42858 0.45642 0.45691 0.46221 0.49472 0.49484 0.49920 0.53490 0.53549 0.53600 0.54772 0.55836 0.55866 0.58608 0.60006 0.60049 0.60751 0.61478 0.61527 0.61986 0.65306 0.65376 0.68057 0.68168 0.69426 0.71568 0.72312 0.72746 0.72812 0.76698 0.76801 0.76863 0.79119 0.80096 0.80154 0.80790 0.82480 0.82773 0.82816 0.84713 0.84739 0.85210 0.87294 0.87318 0.88751 0.89057 0.89110 0.93343 0.93415 0.93950 0.96921 0.98576 0.98673 1.01231 1.01249 1.01555 1.03874 1.03980 1.04733 1.06224 1.06669 1.06706 1.07375 1.07476 1.08995 1.10113 1.10157 1.10635 1.11323 1.11363 1.11982 1.16831 1.16938 1.17071 1.21755 1.21837 1.22362 1.27776 1.27817 1.35493 1.40884 1.40966 1.41614 1.42607 1.42651 1.43479 1.54721 1.66013 1.66081 1.74336 4.70508 4.73148 4.73179 6.27270 22.34284 22.34315 22.34657 22.52462 22.52470 22.52555 22.57517 22.57549 22.57560 31.42959 31.42977 31.45006 31.48278 31.48311 31.49053 31.49605 31.49619 31.52645 41.49815 41.53640 41.53660 41.56645 166.63954 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 P O O O O N N N N N N N N N 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 1.413754 -0.521767 -0.326893 -0.327354 -0.326618 -0.834857 -0.833934 -0.834467 -0.378777 -0.378593 -0.379045 -0.032688 -0.032747 -0.032722 0.433011 0.432916 0.433151 -0.594094 -0.595839 -0.594101 -0.596145 -0.593952 -0.595181 0.404854 0.404974 0.404485 0.282919 0.283170 0.282446 0.259873 0.226088 0.190308 0.190087 0.228945 0.249536 0.260134 0.225951 0.190437 0.228872 0.249566 0.190106 0.190180 0.259270 0.226292 0.228678 0.249543 0.190228 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 P O O O O N N N N N N N N N C C C C C C C C C 1.413754 -0.521767 -0.326893 -0.327354 -0.326618 -0.430002 -0.428960 -0.429983 -0.095858 -0.095423 -0.096598 -0.032688 -0.032747 -0.032722 0.433011 0.432916 0.433151 0.082175 0.072729 0.082421 0.072399 0.081789 0.073268 0.00000 -7.68943864e-03 3.37137575e-03 1.92303894e+00 2.39026016e+02 5.15183228e-02 2.38646959e+02 4.63704470e-02 -2.70873687e-02 1.62609989e+02 -6.5453 -5.3431 -3.4593 -0.0016 -0.0009 -0.0005 17.9017 20.7639 23.4223 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.7526 20.6222 23.3941 29.8243 31.0900 32.9445 59.8376 60.7287 76.7073 79.0536 79.7980 106.3487 106.8348 111.7658 129.2272 167.3281 169.1225 196.4434 205.8419 212.3897 213.3711 215.7267 219.2304 228.6709 236.3444 238.0190 259.1289 284.0528 285.0322 353.2631 353.6647 358.5220 380.5395 381.0256 392.4744 422.8377 429.9634 430.4604 445.8721 463.5831 463.7549 532.2792 532.9720 534.8672 682.6251 697.2788 697.4349 705.7658 713.4310 713.7591 736.1996 783.1733 783.7663 798.6663 808.0989 811.1628 857.3392 872.3754 872.9953 970.8171 971.0115 974.1297 1008.9279 1009.8813 1010.2029 1070.8176 1085.9322 1086.1054 1086.5933 1089.8644 1090.1317 1102.6783 1128.2436 1128.3873 1128.7392 1216.0359 1216.2401 1216.6540 1233.5206 1233.8049 1235.0272 1260.0298 1260.9291 1261.8353 1349.9568 1409.4285 1410.6159 1413.4808 1414.0020 1414.3347 1429.5486 1430.2174 1430.5060 1457.3832 1458.7599 1458.8170 1465.9866 1466.0670 1466.1983 1468.2490 1468.8843 1469.1150 1478.7258 1479.2373 1479.6809 1506.9057 1508.4200 1514.5940 1608.6917 1609.2088 1636.9196 2873.4499 2873.6783 2874.3979 2888.6815 2889.1935 2889.4660 3043.0494 3043.4412 3043.6088 3048.2014 3048.8307 3049.0828 3106.3409 3106.6417 3106.9361 3111.9753 3112.2262 3112.3128 3238.5979 3251.2693 3252.3704 3366.3687 3366.7275 3367.3134 3.0215 3.7204 3.2539 3.7200 3.4873 3.4190 4.1837 4.0665 4.4825 6.4662 6.7977 5.6300 5.6370 6.0815 4.5552 3.7919 3.8521 2.9760 1.0402 1.1456 1.0519 1.3001 1.3637 1.3387 3.4311 2.9358 4.7427 5.0339 4.8933 4.0678 4.0574 4.3684 4.6140 4.6575 4.1483 1.9773 1.7894 1.7823 2.6217 3.6946 3.6362 1.6849 1.6813 1.6904 6.9730 5.4336 5.3822 7.4246 6.1923 6.4035 4.0054 3.4226 3.5146 1.4444 1.5800 1.5062 5.4932 5.6791 5.6664 4.1161 4.1118 4.4322 1.6221 1.6260 1.6231 7.4412 1.2771 1.3059 1.2604 2.0766 2.1654 2.5584 1.4297 1.4290 1.4272 1.5460 1.8996 1.7446 3.8613 3.8403 3.8487 2.8302 2.8299 2.8035 2.3994 1.4805 1.4663 1.1420 1.1456 1.1403 1.1975 1.2462 1.2400 1.0514 1.0527 1.0531 1.0565 1.0581 1.0544 1.0948 1.1022 1.1126 1.0540 1.0541 1.0543 1.6134 1.6124 1.7130 6.8188 6.7891 4.2166 1.0559 1.0558 1.0557 1.0545 1.0544 1.0545 1.0745 1.0746 1.0747 1.0765 1.0763 1.0766 1.1012 1.1012 1.1011 1.1017 1.1017 1.1018 1.0779 1.0826 1.0826 1.0758 1.0758 1.0758 0.0006 0.0009 0.0010 0.0019 0.0020 0.0022 0.0088 0.0088 0.0155 0.0238 0.0255 0.0375 0.0379 0.0448 0.0448 0.0626 0.0649 0.0677 0.0260 0.0304 0.0282 0.0356 0.0386 0.0412 0.1129 0.0980 0.1876 0.2393 0.2342 0.2991 0.2990 0.3308 0.3937 0.3984 0.3765 0.2083 0.1949 0.1946 0.3071 0.4678 0.4608 0.2813 0.2814 0.2849 1.9144 1.5565 1.5425 2.1789 1.8570 1.9221 1.2790 1.2369 1.2721 0.5428 0.6079 0.5839 2.3789 2.5464 2.5444 2.2857 2.2842 2.4780 0.9729 0.9770 0.9759 5.0272 0.8873 0.9076 0.8768 1.4533 1.5161 1.8328 1.0723 1.0720 1.0713 1.3470 1.6556 1.5215 3.4616 3.4443 3.4587 2.6475 2.6510 2.6300 2.5763 1.7328 1.7191 1.3443 1.3496 1.3439 1.4418 1.5019 1.4950 1.3157 1.3198 1.3205 1.3378 1.3399 1.3355 1.3906 1.4012 1.4148 1.3579 1.3590 1.3601 2.1585 2.1616 2.3153 10.3970 10.3583 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