Gaussian 09 GINC-KIMIK2124 CBGUSER 000091951 EM64L-G09RevD.01 18-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 352.20979999999975 0 1 AuxInfo=1/0/N:12,13,24,25,26,27,20,21,22,23,10,11,8,9,16,17,18,19,14,15,6,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:49OOOO1O1OOCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3;s1s8;s1s9;s8;s9;s2s4;s3s5;s14;s15;s6s16;s7s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s20;s21;s22;s23;s24;s25;s26;s27;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8750.inp" -scrdir="/scratch/" chk=000091951.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000091951 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 4 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 10 11 8 14 9 15 14 15 18 48 19 49 10 12 28 11 13 29 30 31 32 33 34 35 36 37 38 39 16 17 18 20 19 21 22 23 24 40 25 41 26 42 27 43 26 44 27 45 46 47 1.4236 1.4204 1.4268 1.3594 1.4269 1.3594 1.2212 1.2212 1.363 0.9703 1.3629 0.9725 1.5234 1.5213 1.0971 1.5233 1.5212 1.0978 1.0961 1.0962 1.0957 1.0973 1.0956 1.0955 1.0942 1.0941 1.0955 1.0956 1.4847 1.4847 1.3949 1.3949 1.395 1.3948 1.3949 1.3949 1.3949 1.0867 1.395 1.0868 1.395 1.0867 1.395 1.0867 1.3948 1.0861 1.3947 1.0861 1.0859 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 10 8 9 18 19 2 2 2 10 10 12 3 3 3 11 11 13 1 1 1 8 8 30 1 1 1 9 9 32 8 8 8 34 34 35 9 9 9 37 37 38 2 2 4 3 3 5 14 14 18 15 15 19 6 6 16 7 7 17 16 16 24 17 17 25 18 18 26 19 19 27 20 20 26 21 21 27 22 22 24 23 23 25 1 2 3 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 11 14 15 48 49 10 12 28 12 28 28 11 13 29 13 29 29 8 30 31 30 31 31 9 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 4 16 16 5 17 17 18 20 20 19 21 21 16 22 22 17 23 23 24 40 40 25 41 41 26 42 42 27 43 43 26 44 44 27 45 45 24 46 46 25 47 47 111.4444 115.8541 115.8556 110.5862 109.062 108.3133 108.8597 110.9498 111.461 109.6035 107.667 108.3076 108.8643 110.4268 111.4618 110.333 107.4448 108.9468 109.5787 108.9989 110.4151 109.8832 108.9971 108.9469 107.6771 110.5122 110.9255 109.8076 108.9511 109.9997 111.6377 111.463 106.2265 108.4324 108.8961 111.4648 110.3179 110.9152 108.5939 108.7406 106.657 126.1711 110.568 123.2609 126.1683 110.5649 123.2667 120.8816 119.12 119.9983 120.8841 119.1192 119.9967 120.8857 119.1178 119.9965 120.883 119.1245 119.9924 120.0006 121.7417 118.2536 120.0039 121.7433 118.2463 120.0045 120.3772 119.6183 120.011 120.7929 119.196 120.0064 120.0222 119.9713 120.0052 120.0155 119.9788 119.9937 120.0017 120.0046 119.9908 120.0118 119.9973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 11 11 11 10 10 10 14 14 14 8 8 15 15 15 9 9 48 48 49 49 2 2 2 12 12 12 28 28 28 2 2 2 10 10 10 28 28 28 3 3 3 13 13 13 29 29 29 3 3 3 11 11 11 29 29 29 2 2 4 4 3 3 5 5 14 14 20 20 14 14 18 18 15 15 21 21 15 15 19 19 6 6 16 16 7 7 17 17 16 16 40 40 17 17 41 41 18 18 42 42 19 19 43 43 20 20 44 44 21 21 45 45 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 10 10 10 11 11 11 8 8 8 14 14 9 9 9 15 15 18 18 19 19 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 8 30 31 9 32 33 10 12 28 4 16 11 13 29 5 17 16 22 17 23 1 30 31 1 30 31 1 30 31 34 35 36 34 35 36 34 35 36 1 32 33 1 32 33 1 32 33 37 38 39 37 38 39 37 38 39 18 20 18 20 19 21 19 21 6 22 6 22 24 40 24 40 7 23 7 23 25 41 25 41 26 42 26 42 27 43 27 43 26 44 26 44 27 45 27 45 24 46 24 46 25 47 25 47 22 46 22 46 23 47 23 47 -179.1439 59.9569 -59.2431 160.8579 -78.7622 40.13 88.9746 -149.6724 -31.3662 0.0062 -179.9397 88.9708 -149.6759 -31.9454 0.0083 -179.9422 -3.9538 175.9787 -179.4723 0.4581 60.9599 -178.6547 -58.3921 -58.7745 61.6109 -178.1264 -177.8636 -57.4782 62.7845 62.4888 -55.1756 -177.2032 -178.1007 64.2349 -57.7927 -57.8648 -175.5293 62.4431 -79.0344 162.6075 42.1249 161.2287 42.8707 -77.6119 41.9399 -76.4182 163.0993 179.3505 58.6239 -59.3275 -61.2426 178.0308 60.0794 59.7485 -60.9781 -178.9295 149.88 -30.0523 -30.0676 150.0 -150.1133 29.9424 29.9345 -150.0097 -0.0083 -179.9402 179.9234 -0.0084 179.9373 -0.8152 0.0043 179.2519 -0.0146 -179.9445 179.9291 -0.0007 179.9388 0.8872 -0.006 -179.0576 -179.9244 -0.0307 0.0086 179.9024 -179.9185 -0.0355 0.0126 179.8956 -0.0004 179.9039 -179.274 0.6303 0.0007 -179.737 179.0852 -0.6525 -0.0047 179.9225 -179.8993 0.028 -0.0178 179.8846 -179.9026 -0.0002 0.0006 -179.9267 -179.9037 0.169 0.0111 -179.8913 179.749 -0.1535 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 255 294 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 49 49 49 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= 21321 NPrTT= 109444 LenC2= 18593 LenP2D= 56915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.36D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00285 0.00382 0.00478 0.00519 0.00623 0.00773 0.01007 0.01142 0.01544 0.01591 0.01795 0.01808 0.01978 0.02116 0.02151 0.02155 0.02156 0.02156 0.02156 0.02157 0.02158 0.02159 0.02160 0.02164 0.02165 0.02176 0.02179 0.02193 0.02238 0.02435 0.03406 0.03966 0.04230 0.05090 0.05179 0.05346 0.05466 0.05609 0.05670 0.05728 0.05789 0.05818 0.05999 0.06073 0.07673 0.07869 0.08983 0.10494 0.11133 0.11392 0.13695 0.13908 0.15052 0.15786 0.15929 0.15968 0.15981 0.15998 0.16000 0.16001 0.16004 0.16009 0.16016 0.16020 0.16047 0.16117 0.16249 0.16866 0.18353 0.19357 0.19967 0.20482 0.21705 0.21956 0.22010 0.22145 0.22620 0.23578 0.23981 0.24451 0.24667 0.24720 0.25021 0.25086 0.25283 0.25381 0.26747 0.27756 0.29382 0.30190 0.30226 0.30583 0.32123 0.33664 0.33867 0.33948 0.34023 0.34069 0.34138 0.34157 0.34185 0.34222 0.34287 0.34333 0.34356 0.34593 0.34738 0.35103 0.35203 0.35242 0.35247 0.35272 0.35279 0.35292 0.35508 0.35642 0.40156 0.41225 0.41959 0.42284 0.42431 0.42489 0.42670 0.45139 0.46038 0.46198 0.46431 0.46471 0.46489 0.46643 0.47493 0.49420 0.50580 0.52716 0.52798 0.53128 0.57420 0.61354 0.75294 0.87911 0.94038 RFO step: Lambda=-5.15276409D-08. 1 2 3 0.00136194 0.00000117 0.00000000 0.00000035 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.75925 2.76454 2.85251 2.60368 2.82501 2.66266 2.42573 2.36748 2.60616 1.93175 2.64042 1.87194 2.89866 2.88675 2.09014 2.88359 2.90138 2.08925 2.10640 2.09792 2.10398 2.10095 2.08382 2.08047 2.08815 2.08928 2.08240 2.08755 2.77793 2.81902 2.71904 2.69001 2.69527 2.68542 2.68044 2.67943 2.65276 2.06770 2.66221 2.06649 2.65562 2.06665 2.66316 2.07519 2.68931 2.06828 2.67355 2.06791 2.07096 2.07033 1.96612 2.04520 2.03056 1.88279 1.92804 1.91419 1.84318 1.86632 1.99533 1.88137 1.95907 1.84131 1.90931 1.88218 1.97355 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0.00035 0.00037 0.00036 0.00048 0.00041 0.00045 0.00031 0.00023 0.00027 0.00041 0.00034 0.00038 -0.00041 -0.00039 -0.00038 -0.00028 -0.00026 -0.00025 -0.00039 -0.00037 -0.00036 0.00017 0.00017 0.00013 0.00013 -0.00092 -0.00116 -0.00112 -0.00136 0.00003 0.00000 0.00004 0.00001 -0.00004 0.00005 -0.00004 0.00005 -0.00031 -0.00022 -0.00006 0.00003 0.00027 0.00018 0.00003 -0.00006 0.00000 -0.00004 0.00003 -0.00001 0.00008 0.00012 -0.00002 0.00003 0.00004 0.00007 -0.00005 -0.00002 -0.00010 -0.00002 -0.00001 0.00008 -0.00003 -0.00006 0.00001 -0.00003 -0.00005 0.00005 -0.00010 0.00001 0.00000 0.00003 -0.00004 0.00000 0.00011 0.00000 0.00003 -0.00008 -0.00008 -0.00003 0.00028 -0.00015 -0.00005 -0.00004 0.00010 0.00001 -0.00003 0.00012 -0.00005 0.00000 -0.00005 -0.00004 -0.00002 -0.00003 0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00003 -0.00001 0.00003 0.00003 0.00000 0.00004 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00007 -0.00006 -0.00011 0.00002 -0.00004 -0.00009 -0.00003 -0.00013 0.00008 0.00006 0.00009 -0.00003 0.00012 -0.00001 0.00009 -0.00006 -0.00010 -0.00001 0.00004 0.00008 -0.00001 -0.00004 -0.00007 0.00004 0.00004 -0.00002 0.00000 -0.00005 -0.00002 0.00002 0.00006 0.00000 -0.00003 -0.00001 -0.00004 0.00001 -0.00006 0.00003 0.00000 0.00000 0.00002 0.00000 0.00008 -0.00009 -0.00012 0.00001 0.00011 0.00003 -0.00005 0.00002 0.00003 0.00002 -0.00004 0.00000 0.00004 -0.00004 0.00012 -0.00010 -0.00002 0.00000 -0.00001 0.00001 0.00004 0.00000 -0.00004 0.00002 0.00000 -0.00003 0.00005 -0.00007 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00038 0.00037 0.00038 0.00012 0.00017 0.00016 0.00019 0.00022 0.00025 0.00017 0.00006 0.00169 0.00185 0.00178 -0.00023 -0.00046 -0.00003 -0.00004 -0.00046 -0.00056 0.00015 0.00018 0.00008 0.00019 0.00023 0.00012 -0.00003 0.00001 -0.00010 0.00038 0.00037 0.00038 0.00030 0.00029 0.00030 0.00051 0.00050 0.00051 0.00022 0.00015 0.00020 0.00005 -0.00002 0.00003 0.00017 0.00009 0.00014 -0.00045 -0.00041 -0.00043 -0.00036 -0.00032 -0.00033 -0.00045 -0.00041 -0.00043 0.00013 0.00011 0.00002 0.00001 -0.00106 -0.00134 -0.00129 -0.00158 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00003 -0.00003 0.00001 -0.00043 -0.00033 -0.00015 -0.00005 0.00034 0.00025 0.00007 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00013 0.00013 0.00003 0.00003 0.00002 0.00003 -0.00002 -0.00002 -0.00006 -0.00003 0.00003 0.00006 -0.00002 -0.00004 0.00001 -0.00001 -0.00003 0.00005 -0.00002 0.00005 0.00001 0.00002 0.00000 0.00001 0.00004 -0.00003 0.00001 -0.00007 2.75918 2.76452 2.85280 2.60353 2.82496 2.66262 2.42583 2.36749 2.60613 1.93187 2.64036 1.87194 2.89861 2.88672 2.09013 2.88356 2.90141 2.08925 2.10642 2.09793 2.10398 2.10095 2.08381 2.08048 2.08815 2.08926 2.08241 2.08757 2.77793 2.81903 2.71907 2.69000 2.69530 2.68545 2.68044 2.67946 2.65277 2.06770 2.66218 2.06649 2.65562 2.06665 2.66313 2.07520 2.68930 2.06829 2.67356 2.06791 2.07096 2.07032 1.96620 2.04514 2.03045 1.88281 1.92800 1.91410 1.84316 1.86619 1.99541 1.88143 1.95916 1.84128 1.90943 1.88217 1.97363 1.92353 1.92965 1.90166 1.92777 1.93794 1.89120 1.92016 1.88457 1.88563 1.92759 1.93029 1.90714 1.91892 1.89429 1.92752 1.92590 1.91484 1.91044 1.89464 1.88982 1.92844 1.91605 1.93756 1.88653 1.89632 1.89789 2.13229 2.00237 2.14850 2.13787 1.92138 2.22365 2.06480 2.13339 2.08500 2.12676 2.08916 2.06672 2.13510 2.06121 2.08687 2.07037 2.11551 2.09688 2.10381 2.06618 2.11319 2.12098 2.05719 2.10498 2.09253 2.06396 2.12669 2.10045 2.08672 2.09601 2.08658 2.09701 2.09957 2.08376 2.09369 2.10574 2.11155 2.08130 2.09033 2.09753 2.08559 2.10006 -3.05233 1.15538 -0.93483 3.08634 -1.11188 0.98540 1.43431 -2.69082 -0.60109 0.00549 3.13843 2.64897 -1.50603 0.59358 0.09202 -3.02604 -0.00368 3.14031 3.12504 0.01489 1.25070 -2.93430 -0.87761 -0.81521 1.28297 -2.94352 -3.00671 -0.90852 1.14817 1.03368 -1.08091 3.12146 3.13945 1.02486 -1.05596 -0.99366 -3.10825 1.09411 -1.24031 2.94503 0.86774 2.95668 0.85883 -1.21846 0.78704 -1.31080 2.89509 3.13040 1.05130 -1.04763 -1.10622 3.09786 0.99893 1.06007 -1.01903 -3.11796 -3.11111 0.02913 0.02174 -3.12120 -2.68939 0.48821 0.47720 -2.62839 -0.00611 3.13305 3.13680 -0.00722 -3.13474 0.00597 0.00549 -3.13699 0.07286 -3.09984 -3.10430 0.00619 3.09516 -0.03649 -0.01166 3.13988 -3.14113 0.00206 0.00278 -3.13721 3.11221 -0.02458 0.00253 -3.13425 0.00070 3.13372 -3.13998 -0.00697 0.00823 -3.13293 3.13961 -0.00155 0.00348 -3.13800 -3.13977 0.00193 -0.00613 3.13952 3.13064 -0.00690 -0.00527 3.13621 -3.13828 0.00321 0.00081 3.13831 -3.14121 -0.00371 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000010 0.004800 0.001361 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.796404e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 4 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 10 11 8 14 9 15 14 15 18 48 19 49 10 12 28 11 13 29 30 31 32 33 34 35 36 37 38 39 16 17 18 20 19 21 22 23 24 40 25 41 26 42 27 43 26 44 27 45 46 47 1.4601 1.4629 1.5095 1.3778 1.4949 1.409 1.2836 1.2528 1.3791 1.0222 1.3972 0.9906 1.5339 1.5276 1.1061 1.5259 1.5353 1.1056 1.1147 1.1102 1.1134 1.1118 1.1027 1.1009 1.105 1.1056 1.102 1.1047 1.47 1.4918 1.4389 1.4235 1.4263 1.4211 1.4184 1.4179 1.4038 1.0942 1.4088 1.0935 1.4053 1.0936 1.4093 1.0981 1.4231 1.0945 1.4148 1.0943 1.0959 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 10 8 9 18 19 2 2 2 10 10 12 3 3 3 11 11 13 1 1 1 8 8 30 1 1 1 9 9 32 8 8 8 34 34 35 9 9 9 37 37 38 2 2 4 3 3 5 14 14 18 15 15 19 6 6 16 7 7 17 16 16 24 17 17 25 18 18 26 19 19 27 20 20 26 21 21 27 22 22 24 23 23 25 1 2 3 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 11 14 15 48 49 10 12 28 12 28 28 11 13 29 13 29 29 8 30 31 30 31 31 9 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 4 16 16 5 17 17 18 20 20 19 21 21 16 22 22 17 23 23 24 40 40 25 41 41 26 42 42 27 43 43 26 44 44 27 45 45 24 46 46 25 47 47 112.6506 117.1815 116.3424 107.8757 110.4687 109.6748 105.6067 106.9325 114.3238 107.7946 112.2465 105.4994 109.3953 107.8409 113.0758 110.2138 110.5666 108.958 110.451 111.031 108.3583 110.0191 107.982 108.0362 110.4402 110.5983 109.2707 109.9486 108.5359 110.4375 110.3424 109.7123 109.4624 108.5553 108.2812 110.4909 109.7852 111.0117 108.0907 108.6514 108.7396 122.1707 114.7227 123.1046 122.498 110.0861 127.3997 118.3025 122.2369 119.4606 121.8529 119.6987 118.4168 122.3323 118.0967 119.5709 118.6165 121.2154 120.1433 120.5394 118.3843 121.0763 121.5208 117.8679 120.6088 119.892 118.2562 121.8517 120.3443 119.5638 120.0913 119.5529 120.1493 120.296 119.3902 119.96 120.6497 120.9827 119.2503 119.767 120.1811 119.4946 120.3239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 11 11 11 10 10 10 14 14 14 8 8 15 15 15 9 9 48 48 49 49 2 2 2 12 12 12 28 28 28 2 2 2 10 10 10 28 28 28 3 3 3 13 13 13 29 29 29 3 3 3 11 11 11 29 29 29 2 2 4 4 3 3 5 5 14 14 20 20 14 14 18 18 15 15 21 21 15 15 19 19 6 6 16 16 7 7 17 17 16 16 40 40 17 17 41 41 18 18 42 42 19 19 43 43 20 20 44 44 21 21 45 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 10 10 10 11 11 11 8 8 8 14 14 9 9 9 15 15 18 18 19 19 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 8 30 31 9 32 33 10 12 28 4 16 11 13 29 5 17 16 22 17 23 1 30 31 1 30 31 1 30 31 34 35 36 34 35 36 34 35 36 1 32 33 1 32 33 1 32 33 37 38 39 37 38 39 37 38 39 18 20 18 20 19 21 19 21 6 22 6 22 24 40 24 40 7 23 7 23 25 41 25 41 26 42 26 42 27 43 27 43 26 44 26 44 27 45 27 45 24 46 24 46 25 47 25 47 22 46 22 46 23 47 23 -174.9073 66.1771 -53.5835 176.8277 -63.7156 56.4502 82.1687 -154.1858 -34.4541 0.3049 179.8155 151.678 -86.3946 33.9075 5.2855 -173.353 -0.2088 179.9285 179.0779 0.8854 71.6511 -168.1338 -50.2878 -46.7192 73.496 -168.658 -172.2703 -52.0551 65.7909 59.204 -61.9526 178.8244 179.8602 58.7036 -60.5194 -56.9619 -178.1185 62.6585 -71.0774 168.7293 49.7062 169.4021 49.2088 -69.8143 45.0847 -75.1087 165.8683 179.3845 60.259 -60.0003 -63.3613 177.5131 57.2539 60.7633 -58.3623 -178.6215 -178.2607 1.6626 1.2447 -178.832 -154.0299 28.0492 27.4157 -150.5052 -0.3499 179.5109 179.7246 -0.4146 -179.6065 0.3402 0.3159 -179.7373 4.1988 -177.5887 -177.8546 0.3579 177.32 -2.1051 -0.6721 179.9028 -179.9745 0.1185 0.1588 -179.7481 178.3086 -1.4161 0.1434 -179.5813 0.0388 179.5471 -179.9065 -0.3982 0.4753 -179.5021 179.8848 -0.0926 0.2008 -179.792 -179.8957 0.1115 -0.3496 179.8789 179.3736 -0.3979 -0.3023 179.6905 -179.8098 0.1829 0.0442 179.8138 -179.9786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 352.20979999999975 AuxInfo=1/0/N:12,13,24,25,26,27,20,21,22,23,10,11,8,9,16,17,18,19,14,15,6,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:49OOOO1O1OOCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3;s1s8;s1s9;s8;s9;s2s4;s3s5;s14;s15;s6s16;s7s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s20;s21;s22;s23;s24;s25;s26;s27;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.793052 0.000000 2.977524 4.753791 0.000000 4.290015 2.301947 5.887676 0.000000 2.829122 3.538288 2.301854 5.288327 0.000000 5.774315 4.096991 6.031284 2.740207 5.639574 0.000000 5.496307 5.329715 4.098533 6.683600 2.739220 5.974107 0.000000 2.399107 1.426809 5.049394 2.718779 4.225745 5.047383 6.442758 0.000000 2.396451 4.833521 1.426912 6.204198 2.718759 6.905801 5.049538 4.767254 0.000000 1.423645 2.392136 4.062743 3.313393 3.939497 5.267800 6.410784 1.523358 3.656547 0.000000 1.420389 4.094412 2.392079 5.241808 3.313241 6.404773 5.891293 3.684396 1.523294 2.350073 0.000000 2.881608 2.398597 5.692847 4.104781 4.566432 6.407486 6.857657 1.521255 5.137999 2.516064 4.202272 0.000000 3.723878 6.310365 2.398662 7.544099 4.104695 8.159470 6.132193 6.113710 1.521151 4.860724 2.515937 6.426209 0.000000 3.759419 1.359429 5.262211 1.221191 4.291074 2.858551 5.618315 2.361252 5.614730 3.125098 4.860146 3.593923 7.054343 0.000000 3.089373 4.097827 1.359390 5.422645 1.221158 5.403009 2.858557 4.735874 2.361328 4.138033 3.124998 5.346121 3.593947 4.588874 0.000000 4.654762 2.338955 5.477615 2.384245 4.242851 2.399034 4.801188 3.662929 6.109193 4.361874 5.685989 4.676968 7.570613 1.484743 4.527874 0.000000 4.344710 4.757969 2.338840 5.645251 2.384238 4.875343 2.399005 5.638493 3.662936 5.145132 4.361729 6.445067 4.676938 4.865256 1.484693 4.434660 0.000000 5.570601 3.586427 5.859121 2.932513 4.978718 1.362953 5.053987 4.807684 6.725964 5.263815 6.383100 5.969787 8.092131 2.505265 4.966803 1.394929 4.467978 0.000000 5.375404 5.318003 3.587265 6.282819 2.932151 5.226783 1.362891 6.404637 4.808833 6.175994 5.583987 7.092379 5.823623 5.375317 2.505307 4.588860 1.394993 4.547083 0.000000 5.028317 2.719488 5.813450 3.565203 4.087737 3.667249 4.295168 4.122516 6.384420 4.997802 6.166624 4.729693 7.883813 2.483132 4.662172 1.394902 4.644519 2.416044 4.474505 0.000000 4.851731 5.333305 2.718768 5.698056 3.565147 4.584624 3.667152 6.106204 4.121654 5.428314 4.630846 7.135228 4.912342 5.180427 2.483030 4.843934 1.394844 4.558597 2.416030 5.385168 0.000000 6.634297 4.709426 6.515198 4.305851 5.502906 2.377749 4.840687 6.032259 7.522951 6.507049 7.406427 7.063829 8.859633 3.782777 5.483796 2.416030 4.708108 1.394911 4.388537 2.789727 4.861700 0.000000 6.601105 6.303119 4.710293 6.904805 4.305354 5.302677 2.377783 7.465786 6.033394 7.266744 6.764237 8.272636 6.943373 6.105958 3.782771 5.123144 2.416041 4.712430 1.394918 5.089234 2.789644 4.221702 0.000000 6.185970 4.088057 6.474105 4.759361 4.712097 4.152643 4.042000 5.501805 7.219176 6.293805 7.220667 6.052276 8.669730 3.768185 5.209445 2.416058 4.875899 2.789800 4.313235 1.394914 5.643970 2.415933 4.638468 0.000000 6.182276 6.316063 4.088026 6.377351 4.759176 4.670946 4.152644 7.211460 5.501566 6.643099 6.001747 8.309451 6.199183 5.935117 3.768216 5.352781 2.416142 4.723486 2.789863 5.905791 1.395022 4.711544 2.415858 5.896146 0.000000 6.901566 4.909591 6.800026 5.056411 5.384241 3.653500 4.339290 6.321931 7.748155 6.949423 7.781556 7.098869 9.128747 4.274524 5.595238 2.789897 4.906341 2.416189 4.268864 2.416013 5.401230 1.395000 4.180542 1.394767 5.331573 0.000000 6.945365 6.747955 4.910186 6.947931 5.056018 5.036521 3.653561 7.825006 6.322542 7.469918 6.940891 8.820955 7.104227 6.359866 4.274568 5.481179 2.789991 4.798317 2.416282 5.773085 2.416044 4.392225 1.395009 5.440156 1.394713 4.751587 0.000000 3.347038 2.087804 5.953423 2.388051 5.256871 5.040729 7.350401 1.097140 5.705913 2.155420 4.493974 2.128610 6.989505 2.494632 5.686187 3.932626 6.467166 4.974729 7.235445 4.560266 6.790583 6.273755 8.195438 5.950509 7.805531 6.685146 8.452928 0.000000 2.530759 4.809010 2.081970 6.514616 2.384677 7.335740 4.773571 4.793016 1.097779 3.940907 2.165103 4.867436 2.126085 5.771992 2.488553 6.193988 3.925239 6.962421 4.837101 6.234013 4.693506 7.686583 6.165060 7.033556 6.053217 7.718893 6.680690 5.822420 0.000000 2.067382 3.348686 4.729969 4.049617 4.843077 6.172252 7.415211 2.164945 4.071702 1.096114 2.604709 2.782006 5.036271 4.061436 5.017396 5.385139 6.095540 6.273343 7.185551 6.026982 6.307868 7.552132 8.290936 7.348769 7.543114 8.022485 8.448257 2.480337 4.381988 0.000000 2.060224 2.632583 3.937788 2.843729 4.146751 4.506319 6.382390 2.158277 3.845565 1.096200 2.590312 3.464172 4.995452 2.886960 4.069282 4.082309 4.820893 4.731185 5.926309 4.975199 4.846968 6.015869 6.873935 6.209586 5.968622 6.654242 6.892214 2.506654 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AuxInfo=1/0/N:12,13,24,25,26,27,20,21,22,23,10,11,8,9,16,17,18,19,14,15,6,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:49OOOO1O1OOCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3;s1s8;s1s9;s8;s9;s2s4;s3s5;s14;s15;s6s16;s7s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s20;s21;s22;s23;s24;s25;s26;s27;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.004015 0.000000 2.892610 4.891694 0.000000 4.375807 2.330120 6.293231 0.000000 4.425566 6.364936 2.334890 8.188755 0.000000 6.529449 4.248493 7.722154 2.585006 9.661556 0.000000 6.757590 7.997826 4.181029 9.727368 2.838703 10.586156 0.000000 2.437232 1.509484 5.041591 2.762737 6.470645 5.196069 8.537035 0.000000 2.418881 5.147633 1.494930 6.483380 2.762203 8.288382 5.220759 4.845217 0.000000 1.460133 2.488074 4.174661 3.258586 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1.417891 6.272601 2.814659 8.016590 0.000000 6.438409 4.209742 6.583014 4.877225 7.736876 4.223366 7.877382 5.718959 7.647660 6.400284 7.330866 6.286098 8.950325 3.813972 6.734377 2.455139 5.843671 2.844806 6.531243 1.403782 4.531695 2.461535 6.130048 0.000000 5.764392 5.473013 4.144083 6.720045 4.882176 6.833382 4.233644 6.603236 5.599635 6.517436 6.015115 7.014520 6.517273 5.668692 3.823727 4.969629 2.469286 5.702187 2.836867 4.027332 1.408779 5.632500 2.447943 3.938100 0.000000 7.386328 5.056308 7.572185 5.093669 8.925271 3.686785 8.969314 6.535959 8.636917 7.167021 8.193928 7.301429 9.866469 4.298496 7.847934 2.829049 6.920694 2.444094 7.587901 2.442657 5.539548 1.405296 7.078622 1.423122 4.825836 0.000000 6.942750 6.789117 4.995483 8.120022 5.195793 8.135030 3.736012 7.898369 6.467370 7.815062 7.113080 8.170507 7.230323 7.041560 4.336947 6.281336 2.846133 6.961176 2.452646 5.222567 2.437730 6.718813 1.409284 4.907478 1.414782 5.750740 0.000000 3.376879 2.115281 6.041104 2.395791 7.557124 4.919901 9.615468 1.106057 5.789086 2.147835 4.568337 2.199156 7.096592 2.557275 6.956171 3.984935 7.391957 4.940018 8.746356 4.773221 6.680148 6.288012 9.370933 6.147294 7.474831 6.787233 8.806465 0.000000 2.558753 5.246955 2.114205 6.863341 2.427168 8.799363 5.187028 4.849124 1.105582 3.975818 2.171776 4.698313 2.184539 6.287029 2.557792 7.011007 3.962938 8.250978 5.083399 6.816312 4.545446 9.156119 6.369331 7.883430 5.945127 8.989827 6.729726 5.843633 0.000000 2.124101 3.436562 4.880936 3.897426 6.462509 6.392180 8.870457 2.161561 4.145232 1.114659 2.756267 2.922551 5.182883 4.077965 6.003109 5.450687 6.834131 6.436274 8.240742 6.096596 6.468300 7.761848 9.147113 7.471560 7.584603 8.201775 8.860416 2.408282 4.303597 0.000000 2.127893 2.660945 4.281128 2.732177 6.275922 4.936115 8.270441 2.179738 4.058835 1.110171 2.664816 3.512926 5.152886 2.876596 5.499503 4.094462 6.010816 4.953995 7.432749 4.855105 5.361722 6.237082 8.157013 6.147829 6.325055 6.736249 7.679142 2.523406 4.541689 1.799721 0.000000 2.125425 4.972891 3.377383 5.772214 4.865132 7.914710 7.375850 4.156274 2.165522 2.736215 1.113377 4.593785 2.717695 5.693014 4.563549 6.758635 5.716805 7.777013 7.033516 7.098695 5.798079 8.922296 8.166155 8.328481 7.125928 9.160138 8.206269 4.803586 2.607283 2.590509 3.057767 0.000000 2.126178 4.364554 2.555771 4.956416 4.693455 6.697245 6.708381 4.066947 2.173045 2.680988 1.111775 4.894195 2.890284 4.796540 3.955625 5.617115 4.747678 6.503524 6.112767 5.966568 4.543496 7.538320 7.065442 7.071654 5.760393 7.782532 6.917739 4.756787 3.082682 3.120427 2.430129 1.806283 0.000000 3.887530 2.649472 6.208414 4.344881 6.986032 6.456898 8.993267 2.173924 6.039857 3.519121 5.333790 1.102708 7.506479 3.775734 6.658025 4.729593 7.074304 5.996744 8.244733 4.824683 6.581718 7.073085 8.871275 6.105590 7.345707 7.112113 8.468046 2.529367 5.665238 3.889897 4.334796 5.691129 5.892274 0.000000 2.522904 2.670902 4.590094 4.753930 5.234467 6.914041 7.417400 2.171387 4.364148 2.825360 3.911197 1.100938 5.838851 4.038733 4.988023 4.945978 5.597153 6.336110 6.792405 4.839953 5.347367 7.371305 7.601545 6.128376 6.338032 7.277533 7.402609 3.106534 3.901761 3.334949 3.776005 4.365713 4.630883 1.799172 0.000000 3.169590 3.396961 5.820234 4.823981 6.623350 7.273960 9.028900 2.166406 5.233510 2.831313 4.424231 1.105000 6.543739 4.543222 6.442191 5.761332 7.204730 7.003250 8.459519 6.017219 6.936908 8.211003 9.319157 7.380195 7.956243 8.366182 9.094969 2.555376 4.815329 2.748305 3.872969 4.471684 5.155374 1.792341 1.787820 0.000000 4.095217 7.050712 3.439784 8.097981 4.049382 10.002607 6.423784 6.456237 2.183591 5.151123 2.844698 6.619202 1.105598 7.839194 4.176739 8.666113 5.549220 9.705297 6.540154 8.723986 6.179660 10.669027 7.855097 9.778042 7.554680 10.697698 8.295802 7.245473 2.537014 5.118364 5.424432 2.557605 3.338069 7.690782 6.069438 6.504702 0.000000 4.584102 7.271807 2.719542 8.553501 2.764576 10.181491 4.762315 7.014956 2.171864 5.875144 3.498108 7.119525 1.101961 8.067530 2.975591 8.624282 4.279383 9.679086 5.036788 8.426799 5.185348 10.449117 6.380315 9.297152 6.497061 10.272584 7.006488 7.947691 2.509112 6.146671 6.093888 3.750479 3.854763 8.106199 6.363354 7.232216 1.786980 0.000000 4.184595 6.802613 2.737206 7.630528 4.007108 9.168966 5.817698 6.528784 2.189499 5.182779 2.804739 7.001001 1.104686 7.354499 3.670866 7.974337 4.736104 8.858664 5.731691 8.038919 5.212461 9.698861 6.905766 8.950073 6.480910 9.736696 7.228949 7.322591 3.106570 5.421200 5.120854 3.007779 2.702674 8.035479 6.456272 7.133091 1.795514 1.793550 0.000000 4.538729 2.443569 5.113609 4.022353 6.184165 4.631349 6.978940 3.869893 5.950644 4.627155 5.622046 4.219747 7.386134 2.742206 5.318114 2.168970 4.818246 3.455081 5.782500 1.094179 3.723980 3.932984 5.846854 2.180257 3.824411 3.444225 4.982809 4.519672 6.019670 5.686250 4.665729 6.573394 5.616450 4.139650 3.961713 5.318422 8.104000 7.776942 7.577351 0.000000 3.624243 3.888418 2.388866 5.235729 3.877808 6.055891 4.584598 4.740979 3.691322 4.422423 3.877032 5.262371 4.809836 4.295058 2.691809 4.148061 2.160563 5.156221 3.427914 3.629881 1.093541 5.633529 3.908071 4.281678 2.179291 5.254365 3.435217 5.666079 4.128338 5.456610 4.279209 4.990308 3.669194 5.814228 4.631318 6.103278 5.755193 5.060267 4.829434 3.210955 0.000000 8.197369 5.828596 8.704161 4.915909 10.405430 2.598057 10.658317 7.121094 9.619966 7.650235 8.901509 8.179147 10.755184 4.658585 9.258871 3.450748 8.473218 2.162569 9.277499 3.932429 7.054185 1.093625 8.849750 3.462603 6.487409 2.189282 7.514764 7.077187 10.119825 8.555238 6.993637 9.743864 8.314689 8.030520 8.391547 9.140127 11.509610 11.317282 10.467165 5.026304 6.571009 0.000000 8.148437 8.506013 5.787595 10.047066 5.156739 10.268709 2.694662 9.441687 7.142384 9.251969 8.144276 9.492224 7.628527 8.956886 4.727445 8.329656 3.456936 9.102542 2.180092 7.230062 3.912767 8.887792 1.098142 6.969577 3.443446 7.875572 2.178040 10.440610 7.254523 10.212541 9.250626 9.157475 8.099724 9.842950 8.574857 10.310929 8.667370 7.095656 7.741195 6.816491 5.006162 9.684173 0.000000 6.872779 4.859589 6.722187 5.843904 7.570142 5.317675 7.426296 6.342055 7.872203 7.025763 7.754031 6.705760 9.164182 4.701196 6.642691 3.447435 5.622378 3.939258 6.104761 2.170681 4.423981 3.450289 5.565484 1.094488 3.651854 2.189678 4.367564 6.879982 8.021511 8.111965 6.878118 8.789540 7.577708 6.494954 6.401883 7.809404 10.033346 9.388876 9.231348 2.518312 4.421991 4.367360 6.307209 0.000000 5.974103 5.185312 4.776161 6.169024 5.802657 5.959655 5.327838 6.459088 6.172034 6.495758 6.339961 7.018253 7.164296 5.142396 4.691031 4.238026 3.455935 4.797115 3.931130 3.332928 2.172991 4.598435 3.442765 3.052123 1.094293 3.788048 2.185767 7.216864 6.573917 7.594724 6.189963 7.447207 5.981130 7.261246 6.485017 8.016743 8.172068 7.275590 7.053478 3.408553 2.512075 5.421738 4.351953 2.897688 0.000000 8.394793 6.127049 8.365200 6.166429 9.609772 4.560789 9.362853 7.615854 9.513588 8.235898 9.158566 8.333367 10.701168 5.394328 8.535711 3.924946 7.477985 3.433416 7.976985 3.434086 6.125175 2.163538 7.286630 2.185152 5.203164 1.095904 5.910289 7.877491 9.869813 9.280706 7.796138 10.151400 8.726173 8.111267 8.264296 9.409516 11.577169 11.042940 10.547645 4.351394 5.997183 2.518063 7.969674 2.519353 4.156465 0.000000 7.902705 7.464276 6.060255 8.668681 6.273328 8.382958 4.618730 8.676256 7.537980 8.684652 8.121379 8.979791 8.298292 7.589406 5.432439 6.655877 3.941673 7.173077 3.441296 5.553684 3.434292 6.713239 2.169488 4.960975 2.183352 5.637949 1.095571 9.529630 7.811199 9.755403 8.496075 9.223146 7.873089 9.189927 8.259253 9.949034 9.369976 8.077916 8.251275 5.462663 4.348107 7.418481 2.499275 4.316770 2.525786 5.592080 0.000000 5.836475 3.670026 7.326074 1.672660 9.303036 1.022237 10.488748 4.401248 7.728275 4.827568 6.588245 5.749060 8.876574 2.314288 8.270933 2.474392 8.066490 1.952542 9.274859 3.887922 6.832023 3.243586 9.395809 4.660864 6.996089 4.395893 8.358439 4.028266 8.217900 5.483253 4.120794 7.155395 6.076411 5.801891 6.275993 6.465881 9.362503 9.688532 8.651936 4.587406 5.909007 3.592414 10.432096 5.739591 6.233448 5.361119 8.728228 0.000000 7.725771 8.832344 5.152115 10.558651 3.786771 11.281597 0.990587 9.440175 6.207475 9.042435 7.505669 9.312448 6.416858 9.532493 3.868800 9.242887 3.262158 10.216309 1.975245 8.264517 4.419652 10.286542 2.494823 8.358970 4.681590 9.419062 3.896401 10.515611 6.163996 9.842496 9.205574 8.363420 7.665415 9.823433 8.291963 9.936632 7.345422 5.643984 6.712840 7.634427 5.374578 11.167431 2.306263 7.812941 5.760639 9.712871 4.602853 11.246551 0.000000 0.2134747 0.1250064 0.0869490 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= 299 300 300 300 301 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 21321 NPrTT= 109444 LenC2= 17620 LenP2D= 52894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.91D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 306 306 306 306 306 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1299.69321668251 -1299.67503416891 0.018182513603 -1300.03936651643 -0.364332347523 -1300.12276724865 -0.083400732218 -1300.23031327138 -0.107546022735 -1300.23595361964 -0.005640348254 -1300.23701866554 -0.001065045900 -1300.23735832030 -0.000339654761 -1300.23738867314 -0.000030352840 -1300.23738526404 0.000003409095 -1300.23738704632 -0.000001782276 -1300.23738666174 0.000000384573 -1300.23738759771 -0.000000935961 -1300.23738767092 -0.000000073210 -1300.23738767691 -0.000000005990 -1300.23738767726 -0.000000000359 -1300.23738767728 -0.000000000019 -1300.23738767738 -0.000000000096 -1300.23738768 18 1.296159926097e+03 -8.308701241837e+03 3.078914434351e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1238869852. IVT= 318832 IEndB= 318832 NGot= 4160749568 MDV= 2937507497 LenX= 2937507497 LenY= 2937408460 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 49455 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.32989581e-01 -7.27848666e-01 -7.19172340e-02 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 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011155704 0.003341746 -0.019777551 -0.010361105 0.000317451 -0.015488744 0.003496442 -0.019666349 0.018902767 0.017729490 0.026012211 0.061922716 0.012892748 0.021511924 -0.036206352 -0.021250093 -0.014421113 0.019180439 0.017965389 0.007061336 -0.018654532 0.039647017 0.008671578 -0.001047387 0.036194435 0.005980959 -0.002820931 -0.003882108 0.008686917 0.005807151 0.009747989 -0.006607392 -0.004598342 -0.006126422 -0.000596441 -0.012007808 -0.004026915 -0.007082433 0.005881477 -0.038611531 -0.030813351 -0.047894685 -0.044358249 -0.009312464 0.005752444 0.024791059 0.009078849 -0.011024404 0.024887065 0.004815468 0.002060724 -0.005367719 0.000717799 0.005076543 -0.011108927 -0.000392306 0.002544713 -0.003787170 -0.001959774 -0.017255497 -0.005223690 -0.004001945 0.013243780 -0.015017833 -0.006629450 0.004138614 -0.011688565 -0.005319636 0.006979092 0.001648226 0.002459741 -0.014734513 0.000228305 -0.001607253 0.014482930 -0.006203722 -0.003544421 0.002325441 -0.009083755 -0.003578261 0.000055549 -0.003238933 0.001849343 0.008436853 -0.004123201 0.006954754 -0.004961283 0.008533076 0.008134707 0.005689845 -0.004332923 0.000448448 0.011126231 0.013035206 -0.003173211 0.003338556 -0.001889275 -0.004409867 0.010263026 -0.002026307 0.006508639 -0.001542148 0.001528157 -0.006138528 0.000262291 0.005295936 0.001614856 0.002931717 0.004998215 0.002533945 -0.002296195 -0.000837712 -0.004109773 -0.003677771 0.001424015 -0.000637903 0.007073309 0.006671188 0.000550238 0.001129526 0.006666598 0.000917360 -0.001801863 -0.000941755 -0.000942464 0.006140078 -0.005108096 -0.000670436 -0.006311372 -0.000493180 0.000422447 -0.006089642 -0.000835847 -0.000828557 0.005922269 -0.006259500 -0.002393183 -0.001162782 -0.005828365 -0.002265805 0.001678554 0.017980773 0.014559828 0.007914473 -0.012192731 -0.002048228 -0.010907308 0.061922716 0.013324676 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1300.28759105889 -1300.28765875692 -0.000067698037 -1300.28765989211 -0.000001135185 -1300.28765188799 0.000008004124 -1300.28766121188 -0.000009323896 -1300.28766135566 -0.000000143776 -1300.28766145113 -0.000000095472 -1300.28766146329 -0.000000012156 -1300.28766146394 -0.000000000653 -1300.28766146403 -0.000000000087 -1300.28766146417 -0.000000000141 -1300.28766146 11 1.294146689297e+03 -7.939242069605e+03 2.895035866071e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1238869852. IVT= 318832 IEndB= 318832 NGot= 4160749568 MDV= 2937507497 LenX= 2937507497 LenY= 2937408460 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 49455 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 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 O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816257 -18.799828 -18.792383 -18.782034 -18.777021 -18.771090 -18.747931 -10.044024 -10.020530 -9.983685 -9.982930 -9.975480 -9.961477 -9.957391 -9.953436 -9.932242 -9.926779 -9.923873 -9.921970 -9.921454 -9.919317 -9.914623 -9.912776 -9.912457 -9.907832 -9.893637 -9.892552 -1.021698 -0.995051 -0.981182 -0.972369 -0.946631 -0.935657 -0.916829 -0.788045 -0.786467 -0.743436 -0.723663 -0.702286 -0.695158 -0.681678 -0.680192 -0.644594 -0.612655 -0.603171 -0.593981 -0.575843 -0.567323 -0.551459 -0.544507 -0.514997 -0.506236 -0.496479 -0.492158 -0.472928 -0.471209 -0.453535 -0.440636 -0.435706 -0.430699 -0.428421 -0.421226 -0.418472 -0.404927 -0.400334 -0.395441 -0.393764 -0.392146 -0.391011 -0.381399 -0.374227 -0.365072 -0.356680 -0.354915 -0.351566 -0.345237 -0.343638 -0.341955 -0.337570 -0.333862 -0.326307 -0.321766 -0.317723 -0.309729 -0.307247 -0.302271 -0.299927 -0.298579 -0.289527 -0.277418 -0.267045 -0.245525 -0.244253 -0.241797 -0.237710 -0.215395 -0.213419 -0.207608 -0.205138 -0.093592 -0.076403 -0.039692 -0.036511 -0.005050 0.000334 0.027132 0.032522 0.049721 0.064871 0.080111 0.083441 0.084179 0.093160 0.097239 0.100969 0.105484 0.112285 0.115421 0.119253 0.122530 0.127517 0.134434 0.134850 0.142043 0.145359 0.148072 0.152440 0.156860 0.160681 0.161815 0.167372 0.171750 0.178003 0.179589 0.181971 0.188057 0.191711 0.195071 0.202757 0.207756 0.211525 0.214021 0.215118 0.218532 0.230075 0.244385 0.249671 0.255708 0.258499 0.259551 0.262549 0.267324 0.268430 0.274095 0.277212 0.279809 0.284484 0.290612 0.295429 0.300699 0.310307 0.320317 0.323004 0.329106 0.340193 0.341120 0.345261 0.346640 0.349092 0.357177 0.357996 0.360856 0.362360 0.365710 0.374901 0.377242 0.378343 0.381632 0.385825 0.390503 0.393541 0.396045 0.402793 0.406246 0.410277 0.416414 0.421419 0.426722 0.431226 0.444214 0.448038 0.450818 0.460037 0.462082 0.470882 0.476438 0.486585 0.498806 0.501700 0.506558 0.516789 0.521979 0.530841 0.535846 0.540344 0.551114 0.565643 0.580403 0.599637 0.610152 0.624801 0.628305 0.633080 0.639798 0.657981 0.678725 0.691991 0.695624 0.701837 0.719647 0.723624 0.729477 0.740674 0.747165 0.748133 0.761074 0.782142 0.790534 0.823492 0.837152 0.851922 0.853074 0.861218 0.876626 0.881314 0.892639 0.907133 0.924971 0.937026 0.938096 0.943486 0.945884 0.954217 0.965098 0.969618 0.980761 0.985533 0.989059 1.009078 1.011858 1.023075 1.034571 1.043164 1.049347 1.058850 1.079159 1.088946 1.093237 1.096369 1.116567 1.127018 1.130167 1.136572 1.139695 1.157332 1.165788 1.174002 1.207547 1.227975 1.237979 1.258442 1.268314 1.280722 1.293113 1.310118 1.338485 1.356819 1.396486 1.446485 1.507039 1.670129 1.689921 1.719849 1.751195 1.757500 1.774195 1.793725 22.256240 22.268756 22.463178 22.486026 22.499801 22.501548 22.556376 22.566772 22.574436 22.578804 22.586559 22.621368 22.625411 22.627861 22.658439 22.663175 22.677128 22.684304 22.764773 22.774603 41.511255 41.513399 41.526258 41.534948 41.541371 41.551289 41.567354 29.115122 29.116440 29.115612 29.115989 29.117336 29.117571 29.116831 15.956192 15.956391 15.956195 15.956160 15.959288 15.959162 15.958028 15.957907 15.952650 15.953063 15.956275 15.956055 15.954481 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AuxInfo=1/0/N:12,13,24,25,26,27,20,21,22,23,10,11,8,9,16,17,18,19,14,15,6,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:49OOOO1O1OOCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3;s1s8;s1s9;s8;s9;s2s4;s3s5;s14;s15;s6s16;s7s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s20;s21;s22;s23;s24;s25;s26;s27;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000091951 EM64L-G09RevD.01 18-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H22O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 352.20979999999975 0 1 AuxInfo=1/0/N:12,13,24,25,26,27,20,21,22,23,10,11,8,9,16,17,18,19,14,15,6,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:49OOOO1O1OOCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3;s1s8;s1s9;s8;s9;s2s4;s3s5;s14;s15;s6s16;s7s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s20;s21;s22;s23;s24;s25;s26;s27;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11049.inp" -scrdir="/scratch/" chk=000091951-Freq.chk nprocshared=8 mem=31GB #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 000091951 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000186 0.000038 0.073820 0.024640 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.385635e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2449.7718612376 314 736 314 99 99 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 49 49 49 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 0 0 352.20979999999975 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5.870305 5.653523 8.089892 1.533904 3.750189 0.000000 1.462934 4.282789 2.404676 5.273536 4.163766 7.258996 6.520752 3.766795 1.525933 2.432573 0.000000 2.857483 2.419263 5.344883 4.165459 6.239875 6.473931 8.430024 1.527604 5.037699 2.572300 4.278368 0.000000 3.801662 6.596699 2.473160 7.708878 3.284183 9.431702 5.485949 6.230926 1.535346 4.978108 2.553879 6.471873 0.000000 3.957391 1.377808 5.614857 1.283641 7.340471 2.876325 8.733570 2.465162 5.995232 3.186951 5.008080 3.662691 7.338947 0.000000 3.907716 5.597971 1.409017 7.277035 1.252819 8.575426 2.884475 5.888724 2.467689 5.268661 3.662784 5.915937 3.221610 6.424401 0.000000 4.962229 2.398639 5.992595 2.422789 7.622491 2.468775 8.546454 3.790247 6.687132 4.472099 5.925715 4.768528 8.016343 1.470019 6.610366 0.000000 4.750783 5.706343 2.377903 7.319883 2.462754 8.195092 2.428068 6.353758 3.763901 5.938352 4.696766 6.491354 4.522985 6.346766 1.491763 6.194785 0.000000 6.161412 3.712841 7.076815 2.859840 8.837964 1.379121 9.568365 4.961753 7.813372 5.535077 6.981194 6.068015 9.040023 2.497387 7.752543 1.438854 7.227498 0.000000 6.141437 6.986088 3.680415 8.628389 3.057773 9.307938 1.397249 7.701822 4.980809 7.351357 6.054367 7.738516 5.517939 7.602841 2.550554 7.290142 1.426276 8.255651 0.000000 5.157388 2.806204 5.720072 3.712442 7.014625 3.749303 7.644072 4.315316 6.608783 5.038168 6.152158 4.933990 7.981801 2.533717 6.041801 1.423494 5.427009 2.472114 6.363894 0.000000 4.533826 4.829064 2.751820 6.256010 3.659953 6.876338 3.716582 5.724937 4.198082 5.454082 4.695500 6.089527 5.163088 5.254173 2.518995 4.922708 1.421064 5.871101 2.445966 4.165089 0.000000 7.274328 4.867510 7.793344 4.277309 9.420882 2.399268 9.750764 6.229563 8.714403 6.807827 8.046554 7.216371 9.910728 3.798994 8.303211 2.469132 7.542254 1.418428 8.379827 2.838977 6.133246 0.000000 7.101730 7.447727 4.810805 8.971552 4.449611 9.274596 2.452796 8.378802 6.210259 8.174613 7.129147 8.490327 6.803485 7.895689 3.843498 7.320740 2.464900 8.134120 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7.119525 1.101961 8.067529 2.975591 8.624282 4.279383 9.679086 5.036788 8.426799 5.185348 10.449117 6.380314 9.297152 6.497061 10.272584 7.006488 7.947691 2.509112 6.146671 6.093888 3.750479 3.854763 8.106199 6.363354 7.232216 1.786980 0.000000 4.184595 6.802613 2.737207 7.630528 4.007109 9.168966 5.817698 6.528784 2.189499 5.182779 2.804740 7.001001 1.104686 7.354499 3.670866 7.974337 4.736104 8.858664 5.731691 8.038920 5.212461 9.698861 6.905767 8.950073 6.480910 9.736697 7.228950 7.322591 3.106571 5.421201 5.120854 3.007779 2.702675 8.035479 6.456273 7.133091 1.795514 1.793550 0.000000 4.538728 2.443569 5.113608 4.022353 6.184164 4.631349 6.978939 3.869893 5.950644 4.627155 5.622046 4.219747 7.386133 2.742206 5.318113 2.168970 4.818245 3.455082 5.782499 1.094179 3.723980 3.932984 5.846853 2.180257 3.824410 3.444225 4.982809 4.519672 6.019670 5.686250 4.665730 6.573394 5.616449 4.139650 3.961713 5.318422 8.104000 7.776942 7.577351 0.000000 3.624243 3.888417 2.388867 5.235729 3.877808 6.055891 4.584598 4.740979 3.691323 4.422423 3.877032 5.262370 4.809836 4.295057 2.691809 4.148060 2.160563 5.156221 3.427914 3.629881 1.093541 5.633529 3.908071 4.281677 2.179291 5.254365 3.435218 5.666079 4.128339 5.456610 4.279209 4.990308 3.669194 5.814228 4.631318 6.103279 5.755193 5.060267 4.829434 3.210954 0.000000 8.197369 5.828595 8.704161 4.915909 10.405430 2.598057 10.658318 7.121094 9.619966 7.650234 8.901509 8.179146 10.755183 4.658585 9.258870 3.450748 8.473218 2.162569 9.277499 3.932428 7.054185 1.093625 8.849750 3.462603 6.487409 2.189282 7.514764 7.077187 10.119825 8.555238 6.993637 9.743864 8.314689 8.030519 8.391547 9.140128 11.509610 11.317282 10.467165 5.026303 6.571009 0.000000 8.148437 8.506013 5.787595 10.047066 5.156739 10.268709 2.694662 9.441687 7.142385 9.251969 8.144276 9.492223 7.628526 8.956886 4.727445 8.329656 3.456936 9.102543 2.180092 7.230061 3.912767 8.887792 1.098143 6.969577 3.443447 7.875572 2.178040 10.440610 7.254523 10.212542 9.250626 9.157475 8.099724 9.842950 8.574857 10.310930 8.667370 7.095655 7.741196 6.816491 5.006162 9.684173 0.000000 6.872778 4.859588 6.722186 5.843904 7.570141 5.317676 7.426296 6.342055 7.872203 7.025762 7.754031 6.705759 9.164181 4.701196 6.642690 3.447435 5.622377 3.939258 6.104761 2.170681 4.423981 3.450290 5.565483 1.094488 3.651853 2.189678 4.367563 6.879982 8.021511 8.111966 6.878119 8.789540 7.577708 6.494954 6.401883 7.809404 10.033346 9.388875 9.231348 2.518311 4.421990 4.367360 6.307208 0.000000 5.974102 5.185311 4.776161 6.169023 5.802657 5.959655 5.327838 6.459087 6.172033 6.495757 6.339961 7.018252 7.164295 5.142396 4.691031 4.238025 3.455934 4.797116 3.931130 3.332927 2.172991 4.598436 3.442765 3.052122 1.094293 3.788048 2.185768 7.216863 6.573917 7.594724 6.189963 7.447207 5.981130 7.261246 6.485016 8.016743 8.172068 7.275590 7.053478 3.408552 2.512075 5.421738 4.351953 2.897687 0.000000 8.394792 6.127048 8.365200 6.166429 9.609773 4.560789 9.362854 7.615854 9.513587 8.235898 9.158566 8.333366 10.701167 5.394327 8.535711 3.924945 7.477985 3.433416 7.976985 3.434086 6.125175 2.163538 7.286630 2.185152 5.203163 1.095904 5.910289 7.877490 9.869813 9.280706 7.796138 10.151399 8.726173 8.111267 8.264295 9.409517 11.577168 11.042940 10.547646 4.351394 5.997182 2.518062 7.969675 2.519354 4.156465 0.000000 7.902705 7.464276 6.060255 8.668681 6.273328 8.382959 4.618730 8.676256 7.537980 8.684652 8.121379 8.979791 8.298292 7.589406 5.432439 6.655877 3.941673 7.173078 3.441296 5.553684 3.434292 6.713240 2.169487 4.960975 2.183353 5.637950 1.095570 9.529631 7.811200 9.755404 8.496076 9.223146 7.873090 9.189928 8.259253 9.949035 9.369976 8.077916 8.251276 5.462663 4.348107 7.418482 2.499275 4.316770 2.525786 5.592081 0.000000 5.836475 3.670026 7.326074 1.672661 9.303036 1.022236 10.488748 4.401247 7.728275 4.827568 6.588245 5.749059 8.876573 2.314288 8.270933 2.474391 8.066490 1.952541 9.274859 3.887922 6.832023 3.243585 9.395809 4.660864 6.996089 4.395893 8.358439 4.028266 8.217901 5.483253 4.120795 7.155395 6.076411 5.801891 6.275992 6.465882 9.362504 9.688532 8.651937 4.587405 5.909006 3.592414 10.432096 5.739591 6.233448 5.361118 8.728228 0.000000 7.725771 8.832344 5.152116 10.558652 3.786771 11.281598 0.990587 9.440175 6.207476 9.042435 7.505669 9.312448 6.416858 9.532494 3.868800 9.242887 3.262158 10.216309 1.975245 8.264517 4.419652 10.286543 2.494824 8.358970 4.681591 9.419062 3.896401 10.515611 6.163996 9.842497 9.205574 8.363420 7.665416 9.823433 8.291963 9.936633 7.345422 5.643984 6.712841 7.634427 5.374578 11.167431 2.306263 7.812941 5.760640 9.712872 4.602853 11.246552 0.000000 C20H22O7 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 0 0 352.20979999999975 AuxInfo=1/0/N:12,13,24,25,26,27,20,21,22,23,10,11,8,9,16,17,18,19,14,15,6,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:49OOOO1O1OOCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3;s1s8;s1s9;s8;s9;s2s4;s3s5;s14;s15;s6s16;s7s17;s16;s17;s18;s19;s20;s21;s22s24;s23s25;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s20;s21;s22;s23;s24;s25;s26;s27;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2134747 0.1250064 0.0869490 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= 21321 NPrTT= 109444 LenC2= 17620 LenP2D= 52894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.91D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 306 306 306 306 306 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1299.78197840603 -1299.94277089071 -0.160792484683 -1300.03072436896 -0.087953478251 -1299.17699280055 0.853731568411 -1300.21575259501 -1.038759794460 -1300.28025753272 -0.064504937712 -1300.28697401903 -0.006716486301 -1300.28750773867 -0.000533719645 -1300.28761899851 -0.000111259836 -1300.28763437014 -0.000015371633 -1300.28764742268 -0.000013052543 -1300.28764744737 -0.000000024690 -1300.28764768596 -0.000000238591 -1300.28764782140 -0.000000135438 -1300.28764785975 -0.000000038349 -1300.28764786189 -0.000000002140 -1300.28764786203 -0.000000000138 -1300.28764786202 0.000000000007 -1300.28764786211 -0.000000000089 -1300.28764786 19 1.294146794156e+03 -7.939242139961e+03 2.895035836706e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1238870372. IVT= 319352 IEndB= 319352 NGot= 4160749568 MDV= 2937506977 LenX= 2937506977 LenY= 2937407940 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 49455 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 4160748760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1238565545. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 49455 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.13D-14 1.00D-09 XBig12= 6.18D+02 1.03D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.13D-14 1.00D-09 XBig12= 1.77D+02 2.66D+00. 147 vectors produced by pass 2 Test12= 2.13D-14 1.00D-09 XBig12= 8.40D-01 8.06D-02. 147 vectors produced by pass 3 Test12= 2.13D-14 1.00D-09 XBig12= 5.73D-04 1.44D-03. 102 vectors produced by pass 4 Test12= 2.13D-14 1.00D-09 XBig12= 1.03D-07 1.64D-05. 10 vectors produced by pass 5 Test12= 2.13D-14 1.00D-09 XBig12= 1.12D-11 2.57D-07. 2 vectors produced by pass 6 Test12= 2.13D-14 1.00D-09 XBig12= 2.29D-15 4.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 702 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.945 -13.305 311.708 39.440 5.606 160.503 474.933 -18.597 568.288 137.170 18.187 300.697 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4919.900S 2017-06-18T18:26:09.000+02:00 -18.81625 -18.79983 -18.79238 -18.78203 -18.77702 -18.77111 -18.74793 -10.04402 -10.02053 -9.98368 -9.98294 -9.97548 -9.96148 -9.95740 -9.95343 -9.93225 -9.92677 -9.92387 -9.92196 -9.92145 -9.91931 -9.91462 -9.91278 -9.91246 -9.90783 -9.89364 -9.89255 -1.02170 -0.99505 -0.98118 -0.97237 -0.94664 -0.93566 -0.91683 -0.78804 -0.78647 -0.74344 -0.72366 -0.70229 -0.69516 -0.68168 -0.68019 -0.64459 -0.61265 -0.60317 -0.59398 -0.57584 -0.56732 -0.55146 -0.54451 -0.51500 -0.50623 -0.49648 -0.49216 -0.47293 -0.47121 -0.45354 -0.44064 -0.43571 -0.43070 -0.42842 -0.42123 -0.41847 -0.40493 -0.40034 -0.39544 -0.39377 -0.39215 -0.39101 -0.38140 -0.37423 -0.36507 -0.35668 -0.35491 -0.35156 -0.34524 -0.34364 -0.34195 -0.33757 -0.33386 -0.32631 -0.32177 -0.31772 -0.30973 -0.30725 -0.30227 -0.29992 -0.29858 -0.28953 -0.27742 -0.26704 -0.24553 -0.24425 -0.24180 -0.23771 -0.21540 -0.21343 -0.20761 -0.20514 -0.09359 -0.07640 -0.03969 -0.03651 -0.00505 0.00033 0.02713 0.03253 0.04972 0.06487 0.08011 0.08345 0.08419 0.09317 0.09724 0.10097 0.10548 0.11229 0.11543 0.11925 0.12254 0.12752 0.13444 0.13486 0.14205 0.14537 0.14807 0.15245 0.15686 0.16068 0.16182 0.16737 0.17175 0.17801 0.17959 0.18197 0.18807 0.19172 0.19508 0.20276 0.20777 0.21152 0.21402 0.21510 0.21853 0.23007 0.24439 0.24965 0.25570 0.25849 0.25953 0.26253 0.26733 0.26845 0.27412 0.27723 0.27982 0.28448 0.29063 0.29544 0.30068 0.31030 0.32030 0.32300 0.32911 0.34018 0.34111 0.34525 0.34663 0.34912 0.35718 0.35798 0.36086 0.36232 0.36572 0.37489 0.37724 0.37833 0.38163 0.38582 0.39050 0.39356 0.39608 0.40281 0.40627 0.41030 0.41640 0.42141 0.42672 0.43123 0.44424 0.44807 0.45081 0.46002 0.46210 0.47088 0.47643 0.48660 0.49879 0.50169 0.50654 0.51679 0.52198 0.53084 0.53585 0.54034 0.55110 0.56564 0.58042 0.59964 0.61015 0.62481 0.62832 0.63310 0.63980 0.65793 0.67873 0.69199 0.69563 0.70184 0.71965 0.72362 0.72949 0.74066 0.74716 0.74812 0.76107 0.78212 0.79051 0.82351 0.83717 0.85193 0.85309 0.86122 0.87663 0.88132 0.89264 0.90715 0.92498 0.93705 0.93809 0.94349 0.94590 0.95424 0.96510 0.96963 0.98077 0.98554 0.98907 1.00911 1.01185 1.02309 1.03458 1.04317 1.04935 1.05884 1.07916 1.08894 1.09323 1.09637 1.11656 1.12703 1.13015 1.13657 1.13970 1.15735 1.16579 1.17400 1.20755 1.22798 1.23799 1.25844 1.26832 1.28072 1.29312 1.31012 1.33849 1.35682 1.39649 1.44649 1.50704 1.67013 1.68993 1.71986 1.75119 1.75748 1.77421 1.79374 22.25624 22.26876 22.46318 22.48602 22.49980 22.50155 22.55638 22.56677 22.57444 22.57880 22.58656 22.62137 22.62541 22.62786 22.65844 22.66318 22.67713 22.68431 22.76477 22.77461 41.51126 41.51340 41.52626 41.53493 41.54137 41.55130 41.56735 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 48 49 O O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.270434 -0.268059 -0.295179 -0.349963 -0.227813 -0.408131 -0.395718 -0.015914 0.017448 -0.252430 -0.252817 -0.703678 -0.713214 0.259819 0.201798 0.051227 0.125422 0.160884 0.171575 -0.310841 -0.308872 -0.338290 -0.393075 -0.255481 -0.231038 -0.196878 -0.206708 0.236078 0.246266 0.193484 0.235024 0.182956 0.204188 0.227778 0.263846 0.207429 0.211367 0.265696 0.218419 0.270868 0.277896 0.257619 0.219268 0.239051 0.243594 0.233146 0.230730 0.385516 0.356142 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O O O C C C C C C C C C C C C C C C C C C C C -0.270434 -0.268059 -0.295179 -0.349963 -0.227813 -0.022615 -0.039576 0.220164 0.263715 0.176078 0.134328 -0.004625 -0.017732 0.259819 0.201798 0.051227 0.125422 0.160884 0.171575 -0.039973 -0.030976 -0.080671 -0.173807 -0.016429 0.012556 0.036267 0.024022 0.00000 3.93189019e-01 3.54513283e-01 -3.13680700e-02 2.58945342e+02 -1.33050615e+01 3.11708330e+02 3.94403251e+01 5.60589155e+00 1.60502611e+02 -8.7211 -3.6729 -1.8303 -0.0006 -0.0005 0.0005 8.2091 17.3144 20.4483 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.5667 17.2075 20.4452 24.3529 42.2886 47.0989 59.7252 81.4180 93.0708 101.2638 104.9290 131.4935 140.8146 152.7634 158.3552 189.6651 207.8887 208.8622 218.9927 233.4353 249.3696 254.2001 261.4517 282.6430 303.6663 368.3025 375.2783 386.3212 390.5035 406.5937 430.9785 432.9273 438.5884 455.9569 471.8035 493.6025 500.5826 519.5693 529.5474 549.9687 555.8101 627.4837 649.2253 654.8891 675.3483 679.6471 753.8418 757.0799 763.1112 768.9522 775.4717 777.0676 786.8329 788.9928 840.5941 846.7870 853.0574 861.6818 874.3518 891.5642 903.9113 928.6861 931.8531 949.0849 953.0031 967.8255 986.9618 993.5853 1017.5369 1024.9654 1040.0426 1041.7980 1058.6483 1069.1542 1078.9395 1098.2075 1104.9954 1121.9459 1126.6095 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