Gaussian 09 GINC-KIMIK2019 CBGUSER 000103427 EM64L-G09RevD.01 29-Jul-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 200.14859999999993 0 1 AuxInfo=1/0/N:14,15,16,12,8,11,9,10,7,4,13,5,6,3,2,1/E:(1,2)/CRV:11.3,15.1/rA:38OO1CCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;;s3s6;s4;s3;s6s8;s5;s9s11;s1s2s6;s5;s5;s6;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24703.inp" -scrdir="/scratch/" chk=000103427.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000103427 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 16 16 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 14 14 14 15 15 15 16 16 16 3 13 13 4 7 9 5 8 17 11 14 15 7 10 13 16 18 19 10 20 21 12 22 23 24 25 12 26 27 28 29 30 31 32 33 34 35 36 37 38 1.4432 1.3777 1.2201 1.5597 1.5228 1.5284 1.5711 1.5501 1.1016 1.5498 1.5442 1.5459 1.5189 1.5367 1.5179 1.5207 1.0953 1.0985 1.5365 1.095 1.0959 1.5227 1.097 1.0975 1.0976 1.0972 1.5248 1.0985 1.0976 1.0964 1.0955 1.0922 1.0947 1.0968 1.0957 1.0963 1.095 1.0959 1.0952 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 4 4 7 3 3 3 5 5 8 4 4 4 11 11 14 7 7 7 10 10 13 3 3 3 6 6 18 4 4 4 10 10 20 3 3 3 12 12 22 6 6 6 8 8 24 5 5 5 12 12 26 9 9 9 11 11 28 1 1 2 5 5 5 30 30 31 5 5 5 33 33 34 6 6 6 36 36 37 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 4 7 9 7 9 9 5 8 17 8 17 17 11 14 15 14 15 15 10 13 16 13 16 16 6 18 19 18 19 19 10 20 21 20 21 21 12 22 23 22 23 23 8 24 25 24 25 25 12 26 27 26 27 27 11 28 29 28 29 29 2 6 6 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 109.0211 110.3589 101.7245 110.1714 110.2 113.0412 110.775 113.7538 111.1723 105.613 113.3386 106.0817 106.1297 109.28 113.7626 109.787 109.1188 107.5467 107.1505 109.7096 99.5205 112.2385 109.574 112.3512 112.7227 99.8147 113.5458 110.857 113.8633 110.5407 108.0883 113.4431 110.3536 110.3917 107.2676 108.8967 106.186 112.5966 110.2176 109.6324 108.2485 108.7603 107.225 112.5961 109.3768 110.5345 108.8756 108.5943 106.6758 113.2849 109.4713 110.2723 108.4959 108.9367 106.1147 111.083 109.1829 110.1796 109.2386 110.6071 106.4253 124.7426 108.3286 126.9037 112.7715 111.9174 110.6522 107.7362 107.0067 106.4254 111.2599 111.0449 111.7564 107.5103 107.8332 107.2284 111.3826 111.1469 111.025 108.0371 107.0405 108.034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 13 13 13 3 3 1 1 1 7 7 7 9 9 9 1 1 1 4 4 4 9 9 9 1 1 1 4 4 4 7 7 7 3 3 3 8 8 8 17 17 17 3 3 3 5 5 5 17 17 17 4 4 4 14 14 14 15 15 15 4 4 4 11 11 11 15 15 15 4 4 4 11 11 11 14 14 14 10 10 10 13 13 13 16 16 16 7 7 7 13 13 13 16 16 16 7 7 10 10 16 16 7 7 7 10 10 10 13 13 13 4 4 4 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 5 5 5 26 26 26 27 27 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 3 3 3 13 13 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 4 7 9 2 6 5 8 17 5 8 17 5 8 17 6 18 19 6 18 19 6 18 19 12 22 23 12 22 23 12 22 23 11 14 15 11 14 15 11 14 15 10 20 21 10 20 21 10 20 21 12 26 27 12 26 27 12 26 27 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 3 18 19 3 18 19 3 18 19 8 24 25 8 24 25 8 24 25 1 2 1 2 1 2 36 37 38 36 37 38 36 37 38 6 24 25 6 24 25 6 24 25 11 28 29 11 28 29 11 28 29 9 28 29 9 28 29 9 28 29 -87.8292 29.1178 146.645 176.6513 -1.6307 -75.8411 53.5505 168.232 172.5985 -58.0099 56.6716 48.0434 177.435 -67.8835 -44.3353 -165.8849 72.2138 72.7269 -48.8228 -170.724 -161.426 77.0244 -44.8769 73.6552 -47.3234 -165.1254 -50.3321 -171.3108 70.8872 -174.5734 64.4479 -53.3541 -48.8795 73.3383 -166.6082 -177.1701 -54.9523 65.1012 66.772 -171.0102 -50.9566 38.9373 -81.4574 161.4711 168.5484 48.1537 -68.9178 -75.4221 164.1831 47.1116 54.4306 -66.7991 176.8142 -70.5339 168.2364 51.8497 173.5575 52.3278 -64.0589 -54.6015 67.0683 -174.4173 67.7051 -170.625 -52.1106 -176.1329 -54.463 64.0514 54.8472 174.5582 -65.756 -63.9547 55.7563 175.4421 178.8467 -61.4423 58.2435 -72.8216 48.5 170.3913 42.0714 163.3929 -74.7157 161.5247 -77.1538 44.7376 59.1318 -62.0546 -179.2201 -49.1596 -170.346 72.4885 -175.2789 63.5347 -53.6308 -26.399 155.3665 88.598 -89.6365 -145.4948 36.2706 -58.9439 61.5857 -178.1304 176.857 -62.6135 57.6704 52.461 172.9906 -66.7255 -39.8682 81.6038 -162.6114 82.2585 -156.2696 -40.4848 -163.2254 -41.7534 74.0313 55.0191 175.5518 -67.9078 177.1172 -62.3501 54.1904 -66.6964 53.8363 170.3768 -58.3037 -178.8034 64.3765 63.4735 -57.0262 -173.8462 178.5732 58.0735 -58.7465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 9870 NPrTT= 49230 LenC2= 9417 LenP2D= 31899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 9.07D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00220 0.00237 0.00437 0.00510 0.00681 0.00695 0.01283 0.01417 0.01647 0.02038 0.02534 0.02747 0.03413 0.03571 0.03851 0.03997 0.04136 0.04408 0.04600 0.04747 0.04833 0.04906 0.05064 0.05232 0.05271 0.05301 0.05450 0.05503 0.05545 0.05599 0.05637 0.05649 0.05692 0.05862 0.06182 0.06634 0.06938 0.07420 0.07615 0.07983 0.08208 0.08270 0.08410 0.08558 0.08639 0.08956 0.09138 0.10247 0.11131 0.11608 0.11871 0.12984 0.14130 0.14936 0.15884 0.15954 0.16000 0.16001 0.16004 0.16015 0.16028 0.16055 0.16192 0.17251 0.18032 0.18964 0.20777 0.22613 0.25309 0.25638 0.25847 0.26806 0.27866 0.28077 0.28167 0.28441 0.28643 0.28879 0.29232 0.29265 0.30305 0.30631 0.32755 0.33583 0.33871 0.33894 0.33950 0.33964 0.33993 0.34036 0.34044 0.34071 0.34101 0.34125 0.34145 0.34158 0.34172 0.34189 0.34213 0.34242 0.34246 0.34276 0.34557 0.34600 0.36325 0.41660 0.96632 RFO step: Lambda=-3.76743222D-07. 1 2 3 0.00145910 0.00000179 0.00000000 0.00000190 0.00000112 0.00000112 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 2.89564 2.67508 2.34708 2.95513 2.92725 2.89552 2.97953 2.94319 2.10558 2.94844 2.94001 2.93479 2.92250 2.95735 2.92593 2.89796 2.08538 2.09133 2.93083 2.08810 2.08785 2.91205 2.09050 2.09784 2.09487 2.09061 2.91393 2.10060 2.09348 2.09145 2.08914 2.08346 2.08831 2.09126 2.09279 2.09111 2.08811 2.08798 2.08907 2.08684 1.89149 1.89542 1.76915 1.87596 1.91868 2.00636 1.98063 2.00883 1.91267 1.82214 1.97668 1.84485 1.88692 1.89721 1.97084 1.90480 1.91039 1.88202 1.89660 1.87239 1.75806 2.02618 1.87311 1.96006 1.95815 1.77414 1.95901 1.92223 1.96751 1.94050 1.89855 1.99170 1.89485 1.91657 1.89091 1.90501 1.86007 1.97994 1.89073 1.87364 1.94159 1.90517 1.86833 1.95882 1.87196 1.91467 1.93168 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-0.00034 -0.00041 -0.00045 -0.00044 -0.00039 -0.00004 -0.00003 0.00002 0.00000 0.00001 0.00007 0.00003 0.00013 -0.00004 0.00010 0.00020 0.00003 0.00031 0.00041 0.00025 2.89549 2.67458 2.34739 2.95508 2.92750 2.89553 2.97943 2.94325 2.10562 2.94840 2.93997 2.93496 2.92263 2.95733 2.92662 2.89795 2.08538 2.09142 2.93091 2.08806 2.08788 2.91210 2.09052 2.09797 2.09487 2.09070 2.91397 2.10064 2.09356 2.09147 2.08918 2.08355 2.08833 2.09130 2.09283 2.09119 2.08813 2.08800 2.08912 2.08686 1.89152 1.89525 1.76927 1.87609 1.91876 2.00619 1.98066 2.00857 1.91270 1.82225 1.97649 1.84496 1.88719 1.89697 1.97066 1.90499 1.91013 1.88225 1.89688 1.87226 1.75788 2.02663 1.87305 1.96023 1.95783 1.77412 1.95897 1.92213 1.96748 1.94043 1.89877 1.99177 1.89461 1.91660 1.89066 1.90525 1.86024 1.98009 1.89086 1.87321 1.94175 1.90515 1.86830 1.95876 1.87207 1.91478 1.93161 1.91113 1.87325 1.97351 1.90247 1.89705 1.90068 1.92518 1.86152 1.92178 1.91155 1.91466 1.92362 1.92622 1.86520 2.13134 1.90048 2.25125 1.96010 1.94584 1.91344 1.87756 1.89334 1.87056 1.94300 1.92308 1.95437 1.87997 1.88653 1.87392 1.94310 1.93138 1.92609 1.88953 1.87892 1.89314 -1.55466 0.46573 2.54811 3.10984 -0.01653 -1.36114 0.89004 2.90800 3.00084 -1.03116 0.98679 0.74043 2.99162 -1.27362 -0.72337 -2.82994 1.33496 1.27960 -0.82697 -2.94525 -2.72944 1.44717 -0.67112 1.32767 -0.83760 -2.84947 -0.78441 -2.94967 1.32164 -3.01396 1.10396 -0.90791 -0.81431 1.30853 -2.86299 -3.03355 -0.91070 1.20097 1.18665 -2.97369 -0.86202 0.75261 -1.35765 2.89812 3.02127 0.91101 -1.11641 -1.22361 2.94932 0.92190 0.98836 -1.12825 3.13236 -1.17105 2.99552 0.97295 3.05146 0.93485 -1.08772 -0.86388 1.24476 -2.96998 1.25153 -2.92303 -0.85458 -2.98014 -0.87151 1.19694 0.99755 3.08219 -1.11661 -1.06040 1.02424 3.10863 -3.12957 -1.04493 1.03946 -1.24947 0.85113 2.98861 0.70693 2.80753 -1.33817 2.82533 -1.35726 0.78022 1.03990 -1.08522 -3.11455 -0.83662 -2.96174 1.29211 -2.99617 1.16190 -0.86744 -0.43911 2.71906 1.51669 -1.60832 -2.60547 0.55270 -0.87526 1.22698 -2.96063 -3.03882 -0.93658 1.15900 1.13287 -3.04807 -0.95250 -0.77813 1.31261 -2.90895 1.33431 -2.85812 -0.79650 -2.92980 -0.83905 1.22257 0.92849 3.04644 -1.19471 3.06583 -1.09940 0.94263 -1.15942 0.95853 3.00056 -1.06051 3.11194 1.05580 1.05710 -1.05363 -3.10978 3.09438 0.98365 -1.07250 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000301 0.000029 0.007597 0.001459 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.620615e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 14 14 14 15 15 15 16 16 16 3 13 13 4 7 9 5 8 17 11 14 15 7 10 13 16 18 19 10 20 21 12 22 23 24 25 12 26 27 28 29 30 31 32 33 34 35 36 37 38 1.5323 1.4156 1.242 1.5638 1.549 1.5322 1.5767 1.5575 1.1142 1.5602 1.5558 1.553 1.5465 1.565 1.5483 1.5335 1.1035 1.1067 1.5509 1.105 1.1048 1.541 1.1062 1.1101 1.1086 1.1063 1.542 1.1116 1.1078 1.1067 1.1055 1.1025 1.1051 1.1066 1.1075 1.1066 1.105 1.1049 1.1055 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 3 1 1 1 4 4 7 3 3 3 5 5 8 4 4 4 11 11 14 7 7 7 10 10 13 3 3 3 6 6 18 4 4 4 10 10 20 3 3 3 12 12 22 6 6 6 8 8 24 5 5 5 12 12 26 9 9 9 11 11 28 1 1 2 5 5 5 30 30 31 5 5 5 33 33 34 6 6 6 36 36 37 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 4 7 9 7 9 9 5 8 17 8 17 17 11 14 15 14 15 15 10 13 16 13 16 16 6 18 19 18 19 19 10 20 21 20 21 21 12 22 23 22 23 23 8 24 25 24 25 25 12 26 27 26 27 27 11 28 29 28 29 29 2 6 6 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 108.3746 108.5996 101.3646 107.4846 109.9324 114.9559 113.4816 115.0976 109.5881 104.4007 113.2556 105.7022 108.1123 108.7019 112.921 109.1369 109.4574 107.8319 108.6671 107.28 100.7295 116.0914 107.3213 112.3031 112.1939 101.6507 112.2428 110.1354 112.7299 111.1826 108.7789 114.1159 108.567 109.8116 108.3413 109.1488 106.5744 113.4419 108.331 107.3519 111.2451 109.1584 107.0475 112.2324 107.2555 109.7024 110.6771 109.5064 107.3276 113.0859 108.9975 108.6984 108.8949 110.3057 106.6494 110.1094 109.5302 109.7039 110.2117 110.3665 106.8615 122.117 108.8788 128.998 112.3106 111.4874 109.6403 107.5794 108.4695 107.1693 111.3233 110.1877 111.98 107.7151 108.0878 107.3656 111.3287 110.6534 110.3778 108.2636 107.645 108.4642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 13 13 13 3 3 1 1 1 7 7 7 9 9 9 1 1 1 4 4 4 9 9 9 1 1 1 4 4 4 7 7 7 3 3 3 8 8 8 17 17 17 3 3 3 5 5 5 17 17 17 4 4 4 14 14 14 15 15 15 4 4 4 11 11 11 15 15 15 4 4 4 11 11 11 14 14 14 10 10 10 13 13 13 16 16 16 7 7 7 13 13 13 16 16 16 7 7 10 10 16 16 7 7 7 10 10 10 13 13 13 4 4 4 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 5 5 5 26 26 26 27 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 3 3 3 13 13 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 4 7 9 2 6 5 8 17 5 8 17 5 8 17 6 18 19 6 18 19 6 18 19 12 22 23 12 22 23 12 22 23 11 14 15 11 14 15 11 14 15 10 20 21 10 20 21 10 20 21 12 26 27 12 26 27 12 26 27 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 3 18 19 3 18 19 3 18 19 8 24 25 8 24 25 8 24 25 1 2 1 2 1 2 36 37 38 36 37 38 36 37 38 6 24 25 6 24 25 6 24 25 11 28 29 11 28 29 11 28 29 9 28 29 9 28 29 9 28 -89.0802 26.6752 145.978 178.2323 -0.9305 -78.0372 50.9727 166.5705 171.8911 -59.099 56.4988 42.3781 171.388 -73.0142 -41.4468 -162.1478 76.4942 73.3214 -47.3796 -168.7376 -156.3726 82.9263 -38.4317 76.0791 -47.9582 -163.2409 -44.9474 -168.9847 75.7326 -172.6919 63.2708 -52.0118 -46.5821 75.0837 -163.9481 -173.7558 -52.0901 68.8781 68.0602 -170.2741 -49.3058 43.1307 -77.8042 166.0371 173.1434 52.2085 -63.9503 -70.0813 168.9838 52.8251 56.5774 -64.6911 179.4329 -67.1793 171.5522 55.6762 174.7716 53.5031 -62.373 -49.3906 71.4323 -170.0565 71.848 -167.3291 -48.8179 -170.6255 -49.8026 68.7086 57.1644 176.6071 -63.9646 -60.7499 58.6927 178.121 -179.3062 -59.8636 59.5648 -71.5802 48.7789 171.2354 40.5242 160.8834 -76.6602 161.9156 -77.7253 44.7311 59.5656 -62.197 -178.4603 -47.9672 -169.7299 74.0069 -171.7198 66.5175 -49.7458 -25.1773 155.7351 86.8955 -92.1921 -149.2851 31.6273 -50.3947 70.0509 -169.8779 -174.3375 -53.892 66.1793 64.6718 -174.8827 -54.8114 -44.5764 75.2113 -166.6621 76.4839 -163.7284 -45.6018 -167.8426 -48.0549 70.0717 53.2246 174.5738 -68.4296 175.6618 -62.9891 54.0076 -66.4302 54.9189 171.9156 -60.7645 178.294 60.4947 60.562 -60.3796 -178.1789 177.2768 56.3353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.14859999999993 AuxInfo=1/0/N:14,15,16,12,8,11,9,10,7,4,13,5,6,3,2,1/E:(1,2)/CRV:11.3,15.1/rA:38OO1CCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;;s3s6;s4;s3;s6s8;s5;s9s11;s1s2s6;s5;s5;s6;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.302681 0.000000 1.443179 3.473653 0.000000 2.466111 4.180092 1.559720 0.000000 3.194965 5.061364 2.622060 1.571096 0.000000 2.348829 2.452866 2.326929 2.909550 4.346831 0.000000 2.301074 3.480128 1.522825 2.528243 3.946650 1.518895 0.000000 2.910211 3.727160 2.565555 1.550123 2.607844 2.556650 2.990199 0.000000 2.437213 4.651948 1.528404 2.575814 3.021600 3.706374 2.511202 3.939035 0.000000 3.129635 3.267595 2.887400 2.580442 3.975369 1.536669 2.498543 1.536467 4.374703 0.000000 3.709634 5.901821 2.963283 2.545188 1.549761 5.152948 4.335070 3.949431 2.512811 5.113416 0.000000 3.091542 5.377237 2.538340 2.979983 2.568106 4.849455 3.876938 4.418436 1.522712 5.264124 1.524831 0.000000 1.377656 1.220081 2.297103 3.101389 4.147899 1.517862 2.318103 2.889688 3.567735 2.495619 4.921889 4.429210 0.000000 3.164500 4.678613 3.292378 2.609216 1.544187 4.746978 4.689310 3.097500 3.795387 4.450503 2.520694 3.129698 4.082253 0.000000 4.625576 6.263886 3.950560 2.549970 1.545855 5.353220 5.050693 3.119989 4.373780 4.586897 2.497190 3.885101 5.386551 2.486364 0.000000 3.625634 2.960817 3.712284 4.393912 5.862826 1.520736 2.523499 3.909728 4.914284 2.539947 6.616356 6.194827 2.529778 6.234518 6.818635 0.000000 3.365759 5.052472 2.138001 1.101580 2.154216 3.335674 2.678799 2.136618 2.829182 2.905884 2.782309 3.363388 3.908619 3.509292 2.656004 4.672462 0.000000 3.291762 4.469210 2.202536 2.731325 4.194315 2.202875 1.095258 3.218452 2.944207 2.706904 4.530651 4.293778 3.318945 5.211219 5.045210 2.965933 2.425101 0.000000 2.652550 3.676797 2.171832 3.489561 4.766889 2.164392 1.098494 4.039983 2.655008 3.457485 4.909344 4.132598 2.670739 5.414778 5.984631 2.670616 3.645736 1.775777 0.000000 2.821438 3.309990 2.991204 2.186920 2.771045 2.952699 3.625140 1.094991 4.347486 2.135073 4.206056 4.618042 2.760879 2.664545 3.371844 4.267913 3.044421 4.089562 4.563663 0.000000 3.983914 4.733627 3.497170 2.188074 2.931713 3.473311 3.858980 1.095886 4.740138 2.156927 4.334789 5.095669 3.961894 3.544834 2.862485 4.685056 2.388317 3.835930 4.947533 1.751850 0.000000 2.605573 4.601068 2.167537 3.518650 4.001443 3.958073 2.795265 4.723758 1.096976 4.935501 3.449820 2.137318 3.649771 4.530280 5.421117 4.948088 3.839107 3.393616 2.499359 5.033018 5.624583 0.000000 3.368350 5.482208 2.160523 2.906072 3.451199 4.107249 2.698024 4.316051 1.097549 4.671394 2.794848 2.144353 4.326005 4.532826 4.544889 5.206218 2.723714 2.715510 2.838100 4.937155 4.961116 1.766644 0.000000 3.986701 4.268284 3.412747 2.993546 4.448509 2.164577 2.748113 2.157949 4.756076 1.097639 5.490604 5.739092 3.441267 5.194559 4.838500 2.810428 2.904795 2.509189 3.703973 3.012269 2.365102 5.373528 4.804215 0.000000 3.752330 3.227281 3.827763 3.491682 4.717687 2.178994 3.458585 2.153988 5.348526 1.097197 5.985755 6.161451 2.849893 4.929786 5.226720 2.751225 3.910971 3.738525 4.306534 2.326117 2.566388 5.845280 5.728580 1.760633 0.000000 4.382597 6.582293 3.332549 2.826540 2.177920 5.450432 4.459217 4.276012 2.764656 5.344954 1.098478 2.143479 5.501330 3.467629 2.655755 6.849138 2.615056 4.392930 5.043274 4.764654 4.508055 3.760429 2.595784 5.506291 6.301185 0.000000 4.523099 6.652175 3.978094 3.507831 2.187492 6.147247 5.400269 4.776859 3.456070 6.053635 1.097568 2.148491 5.774296 2.695565 2.765160 7.629442 3.785757 5.627484 5.942905 4.878062 5.072151 4.266400 3.768266 6.474618 6.853510 1.755162 0.000000 4.066658 6.333226 3.475505 3.973533 3.505453 5.773490 4.652153 5.461299 2.148926 6.263031 2.151498 1.096399 5.396152 4.090077 4.644647 7.039340 4.178065 4.971176 4.746187 5.707142 6.090598 2.472565 2.425231 6.659634 7.197551 2.444647 2.457755 0.000000 2.862509 4.991958 2.854246 3.393952 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0.71483 0.87153 0.93472 0.92803 0.14910 0.25464 0.22308 0.51915 0.28027 0.51762 0.23357 0.51603 0.22954 0.51992 0.22947 0.51955 0.25357 0.51636 0.25542 0.51721 0.26668 0.51761 0.27185 0.51699 0.24593 0.51952 0.28451 0.51899 0.27054 0.51941 0.27670 0.51833 0.24190 0.51469 0.22090 0.51692 0.26981 0.51528 0.27476 0.51675 0.27253 0.51446 0.26591 0.51716 0.25820 0.51389 0.26087 0.51462 0.27009 0.51241 0.24948 -1.8170 0.5034 -4.3639 4.7538 -100.7637 -94.7979 -104.2363 1.4499 -8.7355 2.0359 -0.8311 5.1347 -4.3037 1.4499 -8.7355 2.0359 3.4570 -12.2760 -12.0907 11.0174 -5.8706 -15.0684 -11.8735 -0.0606 2.8240 1.0757 -2737.9391 -1014.6616 -686.2254 16.2450 -33.0997 15.0503 -1.9034 -3.5859 -7.6246 -618.3201 -607.9588 -283.5707 4.3666 13.9621 10.4748 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:14,15,16,12,8,11,9,10,7,4,13,5,6,3,2,1/E:(1,2)/CRV:11.3,15.1/rA:38OO1CCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;;s3s6;s4;s3;s6s8;s5;s9s11;s1s2s6;s5;s5;s6;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327232 0.000000 1.532306 3.581538 0.000000 2.514345 4.274975 1.563785 0.000000 3.270111 5.187987 2.650101 1.576697 0.000000 2.412392 2.521966 2.399750 2.985079 4.443070 0.000000 2.383885 3.573226 1.549035 2.548833 3.987162 1.546521 0.000000 2.864852 3.740403 2.550333 1.557470 2.617412 2.586730 2.985310 0.000000 2.471147 4.704256 1.532245 2.610580 3.054002 3.778860 2.576577 3.947133 0.000000 3.149869 3.330306 2.916143 2.608635 4.011348 1.564963 2.505726 1.550927 4.426045 0.000000 3.784007 6.015176 2.970145 2.549107 1.560250 5.235706 4.365361 3.960110 2.527113 5.146912 0.000000 3.151204 5.461078 2.569252 3.006665 2.588213 4.945560 3.953920 4.418854 1.540988 5.316032 1.541987 0.000000 1.415591 1.242024 2.391526 3.174049 4.255287 1.548335 2.383413 2.868929 3.625381 2.507848 5.022553 4.520442 0.000000 3.217082 4.802273 3.333665 2.610967 1.555788 4.847536 4.744312 3.067174 3.803073 4.481679 2.544018 3.122350 4.187702 0.000000 4.698334 6.394319 3.963497 2.550162 1.553026 5.429442 5.059514 3.159314 4.411900 4.607021 2.516010 3.917486 5.484842 2.525678 0.000000 3.710262 3.012863 3.819828 4.486111 5.971702 1.533533 2.613343 3.946997 5.038119 2.573403 6.725440 6.332654 2.557909 6.342491 6.897958 0.000000 3.427812 5.144939 2.133917 1.114225 2.162956 3.390325 2.676284 2.178577 2.899249 2.922844 2.794189 3.422897 3.974807 3.522057 2.636380 4.750404 0.000000 3.371679 4.556778 2.216177 2.724021 4.197148 2.219994 1.103537 3.201714 3.050772 2.684622 4.540740 4.383501 3.374780 5.228716 4.998401 3.057013 2.388146 0.000000 2.754792 3.802545 2.191919 3.507695 4.807134 2.203033 1.106683 4.043552 2.687228 3.487131 4.925588 4.196262 2.765581 5.485178 5.991531 2.794873 3.632458 1.796896 0.000000 2.664703 3.247734 2.921990 2.177761 2.783201 2.948262 3.578009 1.104974 4.264395 2.169075 4.189879 4.537630 2.661582 2.620971 3.474705 4.268065 3.079699 4.048332 4.518020 0.000000 3.943387 4.730911 3.500893 2.193813 2.895114 3.524380 3.892532 1.104843 4.781996 2.179496 4.333849 5.100105 3.942178 3.434783 2.850445 4.745060 2.462197 3.865653 4.987879 1.771482 0.000000 2.580959 4.573920 2.153545 3.533697 4.038681 3.967673 2.831279 4.684673 1.106246 4.937668 3.499703 2.198604 3.637302 4.536637 5.465875 5.017119 3.894397 3.494607 2.517307 4.885265 5.625547 0.000000 3.409415 5.537184 2.143540 2.959484 3.500211 4.167611 2.727865 4.366218 1.110128 4.736124 2.813092 2.174824 4.379320 4.562708 4.599247 5.318317 2.813656 2.808092 2.798178 4.908546 5.067590 1.782195 0.000000 4.007212 4.336327 3.409696 2.998927 4.456841 2.169618 2.716712 2.201918 4.796333 1.108558 5.492950 5.775291 3.454001 5.208545 4.822628 2.840115 2.888298 2.436890 3.688916 3.083607 2.455583 5.373757 4.854761 0.000000 3.778019 3.290021 3.878116 3.539731 4.780245 2.200091 3.476727 2.185208 5.408602 1.106304 6.044429 6.227897 2.859392 4.990795 5.277951 2.745550 3.943197 3.721925 4.351962 2.408546 2.577941 5.848991 5.801337 1.784192 0.000000 4.428323 6.660304 3.287359 2.808298 2.190700 5.480865 4.425608 4.286143 2.759996 5.343994 1.111588 2.173359 5.560093 3.501719 2.681573 6.905567 2.593922 4.339649 4.981355 4.761943 4.537565 3.793762 2.586137 5.467617 6.326145 0.000000 4.628409 6.801406 4.012337 3.510945 2.184012 6.251091 5.452268 4.782292 3.494291 6.090169 1.107824 2.188749 5.907447 2.727582 2.750427 7.758517 3.784850 5.645331 5.992203 4.870904 5.038504 4.356065 3.800691 6.473403 6.917707 1.780044 0.000000 4.124343 6.407953 3.512379 4.022111 3.542723 5.876682 4.741705 5.486352 2.177114 6.333917 2.186739 1.106746 5.485844 4.089704 4.700547 7.190060 4.268135 5.091582 4.811400 5.642876 6.131374 2.553193 2.471302 6.719557 7.279410 2.514588 2.508465 0.000000 2.898152 5.053484 2.889741 3.386607 2.848351 5.071263 4.344585 4.559103 2.178440 5.493241 2.187800 1.105526 4.312396 2.786269 4.281633 6.447913 4.074961 4.978612 4.556234 4.407900 5.311531 2.498467 3.087647 6.134172 6.274508 3.096466 2.542910 1.776757 0.000000 2.466487 4.023725 3.005535 2.814393 2.222242 4.460154 4.412925 3.252003 3.449225 4.421536 2.913763 2.913450 3.519393 1.102518 3.503485 5.894885 3.857531 5.101399 5.000970 2.657279 3.908016 3.952416 4.394452 5.278412 4.906135 3.937520 3.229786 3.902026 2.290272 0.000000 3.653488 4.765532 3.905415 2.973894 2.213872 4.923976 5.127584 2.859489 4.671843 4.291983 3.510749 4.176949 4.302208 1.105088 2.703563 6.348290 3.879392 5.582991 5.971136 2.205618 3.022415 5.395641 5.403765 5.058894 4.585056 4.350473 3.689659 5.175211 3.839980 1.781216 0.000000 4.138923 5.763235 4.234331 3.554953 2.191466 5.923917 5.714990 4.132335 4.397232 5.577030 2.687279 3.358517 5.207902 1.106646 2.831468 7.422690 4.339040 6.171598 6.391664 3.694728 4.379743 5.107760 5.122424 6.265557 6.080877 3.687163 2.402572 4.122269 2.944051 1.792558 1.779859 0.000000 5.180515 6.945975 4.155272 2.780364 2.211148 5.600413 5.045397 3.528930 4.506241 4.773977 2.773982 4.191262 5.921259 3.506901 1.107459 7.000692 2.395805 4.752284 5.966780 4.121795 3.143483 5.607445 4.421245 4.741362 5.549440 2.470654 3.134745 4.851340 4.794537 4.384883 3.751743 3.833576 0.000000 5.430107 7.178701 4.803907 3.520991 2.196020 6.432349 6.026503 4.168510 5.026986 5.660584 2.739099 4.214564 6.336279 2.762761 1.106569 7.925775 3.658084 6.012384 6.897958 4.312677 3.859377 6.052820 5.245034 5.922534 6.286605 2.985697 2.508136 4.849251 4.490782 3.818316 2.995207 2.617199 1.787945 0.000000 4.929131 6.274493 4.370878 2.845446 2.217535 5.381266 5.310888 2.864583 5.117905 4.307826 3.503327 4.780872 5.474788 2.786823 1.104981 6.777976 3.018946 5.255764 6.330722 3.102674 2.254976 6.129325 5.369778 4.541089 4.786068 3.726616 3.761631 5.659391 5.018455 3.767007 2.505440 3.229672 1.790898 1.781958 0.000000 3.893557 3.224143 4.078839 5.056188 6.496812 2.192060 2.829668 4.770803 5.045891 3.538226 7.047446 6.424863 2.864249 6.848827 7.567350 1.104909 5.328125 3.386331 2.560236 5.039500 5.659684 4.792612 5.321340 3.808337 3.799932 7.231778 8.086690 7.175088 6.519441 6.274334 6.986337 7.885299 7.661855 8.559276 7.567409 0.000000 4.545831 4.071859 4.340708 4.822183 6.378749 2.183974 2.966076 4.270170 5.533875 2.781780 7.133212 6.877709 3.517272 6.945110 7.127171 1.105490 4.846903 3.006061 3.214706 4.801021 4.886073 5.617483 5.612439 2.605000 2.979135 7.156156 8.197513 7.703839 7.136926 6.632616 6.925301 8.031469 7.077228 8.202254 6.977847 1.791234 0.000000 4.126487 2.786940 4.533684 5.063153 6.462867 2.179586 3.547164 4.243946 5.838228 2.875296 7.369356 7.015933 2.771482 6.619236 7.351221 1.104307 5.459432 4.053302 3.783903 4.352145 4.983339 5.807613 6.239876 3.310258 2.608699 7.655139 8.347365 7.933354 6.995031 6.142085 6.470966 7.706542 7.567220 8.356477 7.095579 1.783261 1.793010 0.000000 0.9438425 0.4253214 0.3889830 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= 200 201 201 201 201 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 9870 NPrTT= 49230 LenC2= 9396 LenP2D= 31735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 9.97D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 202 202 202 202 202 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -695.795515327221 -695.948174189335 -0.152658862114 -696.089019845640 -0.140845656305 -694.916601425816 1.172418419824 -696.088082822714 -1.171481396898 -696.224381745702 -0.136298922988 -696.225407948477 -0.001026202776 -696.225839086450 -0.000431137973 -696.225874705591 -0.000035619141 -696.225864953162 0.000009752429 -696.225865235851 -0.000000282689 -696.225864880107 0.000000355744 -696.225866127716 -0.000001247609 -696.225866213158 -0.000000085442 -696.225866215370 -0.000000002211 -696.225866215525 -0.000000000155 -696.225866215534 -0.000000000010 -696.225866215547 -0.000000000013 -696.225866216 18 6.935719577437e+02 -4.154631996692e+03 1.497944103804e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 939524096 MDV= 720753670 LenX= 720753670 LenY= 720711613 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.14875264e-01 1.98060860e-01 -1.71688628e+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 8 8 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 -0.011606630 -0.012585872 0.037925711 0.015304398 -0.000618465 0.032831604 -0.020843798 -0.006956121 -0.036307887 -0.004410134 0.002949734 0.005144658 -0.006434625 0.003276810 0.001571143 0.017438746 -0.002544758 -0.015047182 -0.000974078 0.003016218 -0.012929050 -0.000118625 -0.003380858 0.004241251 -0.003797556 -0.001444547 0.009760503 -0.003257981 0.006751730 -0.001697848 0.001327184 -0.000313161 0.000078164 -0.005012264 -0.002565358 0.000726249 0.006976538 0.012880519 -0.013489286 0.002138763 -0.002212674 0.002002391 0.003544557 -0.000252580 -0.001753866 0.006207612 0.003076779 0.004904281 -0.002264787 -0.002943627 -0.007162044 -0.001465040 0.002595250 -0.004274042 0.000738367 -0.005399908 0.000461394 -0.002812284 -0.000814504 0.007271923 -0.003539742 0.003987392 -0.002109954 0.007711316 -0.003361144 0.000122385 0.001570646 0.002205218 -0.007079344 0.003650270 -0.001768393 -0.007434656 0.005008520 0.002550851 0.002891455 -0.000969462 0.001246724 -0.008415527 -0.005454612 0.003419412 0.003668313 -0.004063924 -0.006170845 -0.001154740 0.001643113 -0.000116812 0.006628836 0.005470472 -0.004371480 0.002213646 0.003582211 0.005641134 0.001530620 -0.007140213 -0.000136445 0.000154707 -0.000646486 0.000034921 -0.007870966 -0.005558189 -0.001160676 0.003054717 0.002863099 0.005821242 0.001817575 0.001514758 -0.005699496 0.000730222 0.000021107 0.001806412 -0.006350481 0.003658753 0.003557379 0.003345124 0.037925711 0.008113954 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -696.238653448421 -696.238677915957 -0.000024467536 -696.238715332558 -0.000037416602 -696.238708925100 0.000006407458 -696.238716622194 -0.000007697094 -696.238716628838 -0.000000006644 -696.238716707236 -0.000000078398 -696.238716711287 -0.000000004050 -696.238716711371 -0.000000000085 -696.238716711373 -0.000000000002 -696.238716711 10 6.926365848334e+02 -4.122934009586e+03 1.482749500085e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 939524096 MDV= 720753670 LenX= 720753670 LenY= 720711613 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= 20910 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.791729 -18.753094 -10.014967 -9.967580 -9.931203 -9.913293 -9.910701 -9.908421 -9.907148 -9.900212 -9.897779 -9.891205 -9.890174 -9.889979 -9.882416 -9.872329 -0.993091 -0.929248 -0.779749 -0.755908 -0.715523 -0.694217 -0.670840 -0.625729 -0.612498 -0.611803 -0.571893 -0.562008 -0.531166 -0.524816 -0.491439 -0.454722 -0.439241 -0.431220 -0.416292 -0.408048 -0.397570 -0.387185 -0.383718 -0.377365 -0.371181 -0.360209 -0.357087 -0.353834 -0.349178 -0.341221 -0.329402 -0.328445 -0.319168 -0.314646 -0.309355 -0.306932 -0.303098 -0.287298 -0.286030 -0.282372 -0.270889 -0.263723 -0.250595 -0.237005 -0.214899 -0.039592 0.040764 0.068449 0.082238 0.086272 0.090448 0.094328 0.107739 0.110568 0.116600 0.121055 0.124106 0.126544 0.130991 0.136648 0.138643 0.142446 0.149472 0.156289 0.159519 0.162595 0.164863 0.167180 0.174406 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22.662479 22.671338 22.681078 22.688382 22.711396 22.715211 22.727324 41.549728 41.595544 29.115139 29.116733 15.955516 15.958914 15.957625 15.960402 15.957468 15.954668 15.957215 15.956123 15.956599 15.957473 15.957154 15.956057 15.956057 15.955923 2.443712 2.695088 1.467845 1.361984 1.419713 1.446693 1.447945 1.417710 1.404213 1.321578 1.587679 1.450716 1.444206 1.382703 1.424486 1.458954 1.098458 1.097394 1.069813 1.170904 1.147060 1.209976 1.144369 1.686180 1.279643 1.175454 1.362748 1.141769 1.385225 1.306668 1.376358 1.138936 1.305356 1.258516 1.311822 1.231607 1.184649 1.266988 1.839686 1.377788 1.383354 1.656782 1.462144 2.098232 2.346123 2.280968 1.959688 1.134595 1.303416 1.198913 1.113414 1.249722 1.445082 1.171558 1.347299 1.058003 1.199771 1.355071 1.283209 1.174127 1.139235 1.192953 1.222247 1.193250 1.231407 1.279206 1.074685 1.095155 1.217021 1.135561 1.488212 1.198558 1.422972 1.277569 1.342097 1.322285 1.435180 1.390024 1.334993 1.551208 1.786715 1.500528 1.522145 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2017-07-29T21:08:26.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O 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 -0.224658 -0.185598 0.400983 -0.113246 0.378726 0.270621 -0.698577 -0.556644 -0.541896 -0.504585 -0.471158 -0.442724 0.112823 -0.793009 -0.786502 -0.789134 0.200577 0.248810 0.254422 0.250603 0.226879 0.228222 0.216104 0.210542 0.237083 0.195961 0.210467 0.203890 0.239768 0.264408 0.213266 0.209954 0.210714 0.219631 0.224637 0.225240 0.215297 0.238105 0.00000 -9.91329 -9.91070 -9.90842 -9.90715 -9.90021 -9.89778 -9.89120 -9.89017 -9.88998 -9.88242 -9.87233 -0.99309 -0.92925 -0.77975 -0.75591 -0.71552 -0.69422 -0.67084 -0.62573 -0.61250 -0.61180 -0.57189 -0.56201 -0.53117 -0.52482 -0.49144 -0.45472 -0.43924 -0.43122 -0.41629 -0.40805 -0.39757 -0.38719 -0.38372 -0.37736 -0.37118 -0.36021 -0.35709 -0.35383 -0.34918 -0.34122 -0.32940 -0.32844 -0.31917 -0.31465 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79173 -18.75309 -10.01497 -9.96758 -9.93120 -9.91329 -9.91070 -9.90842 -9.90715 -9.90021 -9.89778 -9.89120 -9.89017 -9.88998 -9.88242 -9.87233 -0.99309 -0.92925 -0.77975 -0.75591 -0.71552 -0.69422 -0.67084 -0.62573 -0.61250 -0.61180 -0.57189 -0.56201 -0.53117 -0.52482 -0.49144 -0.45472 -0.43924 -0.43122 -0.41629 -0.40805 -0.39757 -0.38719 -0.38372 -0.37736 -0.37118 -0.36021 -0.35709 -0.35383 -0.34918 -0.34122 -0.32940 -0.32844 -0.31917 -0.31465 -0.30935 -0.30693 -0.30310 -0.28730 -0.28603 -0.28237 -0.27089 -0.26372 -0.25060 -0.23700 -0.21490 -0.03959 0.04076 0.06845 0.08224 0.08627 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6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13247 0.85914 0.95279 0.93404 1.05781 1.22446 1.10702 0.24884 0.41853 0.31499 1.13253 0.85913 0.97897 0.84751 1.17614 1.06146 1.13864 0.35728 0.37942 0.27153 1.17455 0.81370 0.74119 0.54063 0.88386 0.91793 0.67949 -0.06143 0.02146 -0.07142 1.17435 0.81396 0.71779 0.61950 0.86651 0.84434 0.89627 0.00240 0.02227 0.14304 1.17440 0.81396 0.72204 0.51451 0.84303 0.85737 0.85456 -0.01535 -0.05995 -0.07718 1.17433 0.81395 0.72536 0.49601 0.88796 0.86486 0.83683 -0.02638 -0.03852 0.00162 1.17427 0.81405 0.71924 0.68914 0.86150 0.91228 0.90060 0.11510 0.24653 0.21173 1.17425 0.81413 0.71745 0.66658 0.85379 0.89397 0.92303 0.08594 0.18933 0.21827 1.17426 0.81414 0.72236 0.65651 0.88621 0.88100 0.90798 0.12101 0.16376 0.19940 1.17431 0.81413 0.72015 0.66065 0.87779 0.85640 0.91633 0.12486 0.11315 0.22956 1.17432 0.81414 0.72161 0.65381 0.88948 0.85787 0.90387 0.17360 0.06333 0.20423 1.17426 0.81421 0.72055 0.64239 0.86398 0.88779 0.91469 0.09163 0.12219 0.18993 1.17467 0.81379 0.79948 0.28510 0.78159 0.72784 0.91512 0.09555 0.17379 0.10463 1.17424 0.81424 0.72080 0.73290 0.92406 0.92633 0.86084 0.23870 0.25345 0.14444 1.17427 0.81422 0.72384 0.72406 0.90467 0.89043 0.90646 0.21744 0.18809 0.22728 1.17422 0.81428 0.72319 0.72739 0.86249 0.92979 0.92657 0.14822 0.24877 0.22114 0.51392 0.29537 0.51352 0.25130 0.51250 0.24253 0.51501 0.22943 0.51566 0.26808 0.51167 0.25938 0.51176 0.28521 0.51331 0.28157 0.51312 0.25483 0.51412 0.29846 0.51466 0.28026 0.51443 0.28688 0.51375 0.25073 0.50954 0.22637 0.51280 0.27426 0.51146 0.28229 0.51177 0.28167 0.51042 0.27341 0.51291 0.26833 0.50992 0.26885 0.51023 0.27946 0.50760 0.24938 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 O O 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 -0.250102 -0.202612 0.360041 -0.100449 0.372612 0.263980 -0.644428 -0.536739 -0.526628 -0.487332 -0.456247 -0.421610 0.128445 -0.790006 -0.770744 -0.776064 0.190709 0.235179 0.244968 0.255567 0.216267 0.228951 0.203025 0.205115 0.232052 0.187416 0.205076 0.198692 0.235520 0.264093 0.212944 0.206247 0.206561 0.216171 0.218760 0.221232 0.210313 0.243026 0.00000 -7.49586229e-01 2.38338118e-01 -1.78641119e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9053 0.6058 -4.5406 4.9613 -100.6017 -95.2175 -104.7616 1.7955 -9.2063 2.4062 -0.4081 4.9761 -4.5680 1.7955 -9.2063 2.4062 2.7825 -11.6864 -12.7849 10.1424 -4.0381 -16.6453 -12.7680 0.9128 2.5786 1.9112 -2823.9945 -1022.6164 -706.1819 19.3025 -40.4559 13.5323 4.2996 -5.2178 -2.5527 -634.5711 -630.2839 -289.1962 7.2614 11.2182 12.6329 0 -696.2387167 9.712E-9 5.779E-5 -0.3033948,3.6996009,-3.3962061,1.3349126,-6.8446504,1.7889691 C01 [X(C14H22O2)] -0.7495862 0.2383381 -1.7864112 @ -0.000002152 0.000051769 -0.000030187 0.000145328 0.000026694 0.000261229 -0.000021794 -0.000049178 0.000106632 -0.000025855 0.000025891 -0.000011812 -0.000008028 0.000060363 0.000045546 0.000138640 0.000075809 -0.000270148 0.000023652 -0.000024336 -0.000102991 -0.000016520 0.000023324 0.000013825 -0.000043352 -0.000013292 0.000131774 0.000000556 -0.000017427 -0.000011554 0.000027609 -0.000031193 -0.000025925 -0.000033308 0.000004775 0.000007150 -0.000240870 -0.000153173 -0.000072554 0.000008246 -0.000025871 0.000006417 0.000024265 0.000053062 -0.000032058 0.000039460 -0.000049216 0.000069105 -0.000024266 -0.000026585 -0.000023754 -0.000019193 0.000036931 0.000015175 -0.000002289 -0.000043437 0.000017991 0.000013926 -0.000037410 0.000006785 -0.000008283 0.000012520 -0.000004613 0.000005886 -0.000013544 -0.000012859 0.000005057 0.000027861 -0.000063062 -0.000000266 -0.000011771 -0.000015188 0.000012860 0.000022735 0.000017819 0.000002974 0.000010527 -0.000023130 -0.000026386 0.000031582 0.000029966 -0.000010283 -0.000007185 -0.000015188 0.000001282 0.000017981 0.000021504 0.000047199 -0.000013755 -0.000001542 0.000041195 0.000017773 0.000006116 -0.000028318 0.000023726 -0.000022799 0.000001709 0.000007269 -0.000018293 -0.000023430 0.000006078 0.000017691 0.000024947 0.000020557 0.000009757 -0.000015043 -0.000029544 -0.000021198 0.000003623 -0.000000958 -0.000024456 -0.000018779 -0.000009353 0.000018830 200.14859999999993 AuxInfo=1/0/N:14,15,16,12,8,11,9,10,7,4,13,5,6,3,2,1/E:(1,2)/CRV:11.3,15.1/rA:38OO1CCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;;s3s6;s4;s3;s6s8;s5;s9s11;s1s2s6;s5;s5;s6;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000103427 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:14,15,16,12,8,11,9,10,7,4,13,5,6,3,2,1/E:(1,2)/CRV:11.3,15.1/rA:38OO1CCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;;s3s6;s4;s3;s6s8;s5;s9s11;s1s2s6;s5;s5;s6;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25326.inp" -scrdir="/scratch/" chk=000103427-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000103427 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 16 16 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 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 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 (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| 0.000269 0.000061 0.007793 0.002202 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.245152e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1251.3091660276 204 472 204 61 61 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 38 38 38 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 0 200.14859999999993 AuxInfo=1/0/N:14,15,16,12,8,11,9,10,7,4,13,5,6,3,2,1/E:(1,2)/CRV:11.3,15.1/rA:38OO1CCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;;s3s6;s4;s3;s6s8;s5;s9s11;s1s2s6;s5;s5;s6;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327232 0.000000 1.532306 3.581537 0.000000 2.514346 4.274974 1.563785 0.000000 3.270111 5.187987 2.650101 1.576697 0.000000 2.412392 2.521966 2.399750 2.985078 4.443070 0.000000 2.383885 3.573226 1.549035 2.548833 3.987162 1.546520 0.000000 2.864853 3.740404 2.550333 1.557470 2.617412 2.586730 2.985310 0.000000 2.471147 4.704256 1.532245 2.610580 3.054002 3.778860 2.576578 3.947133 0.000000 3.149870 3.330306 2.916143 2.608635 4.011348 1.564964 2.505727 1.550927 4.426045 0.000000 3.784007 6.015175 2.970144 2.549107 1.560249 5.235706 4.365361 3.960109 2.527113 5.146911 0.000000 3.151205 5.461078 2.569253 3.006665 2.588213 4.945560 3.953921 4.418854 1.540988 5.316033 1.541987 0.000000 1.415591 1.242024 2.391526 3.174048 4.255287 1.548336 2.383412 2.868930 3.625381 2.507848 5.022552 4.520442 0.000000 3.217083 4.802273 3.333665 2.610968 1.555788 4.847536 4.744313 3.067174 3.803072 4.481679 2.544017 3.122350 4.187703 0.000000 4.698335 6.394320 3.963498 2.550163 1.553027 5.429442 5.059515 3.159314 4.411900 4.607022 2.516010 3.917486 5.484843 2.525679 0.000000 3.710262 3.012864 3.819829 4.486111 5.971702 1.533533 2.613343 3.946998 5.038120 2.573403 6.725440 6.332655 2.557910 6.342492 6.897959 0.000000 3.427813 5.144940 2.133917 1.114225 2.162956 3.390325 2.676285 2.178577 2.899249 2.922845 2.794188 3.422897 3.974807 3.522057 2.636380 4.750405 0.000000 3.371680 4.556778 2.216178 2.724021 4.197148 2.219993 1.103538 3.201714 3.050772 2.684622 4.540739 4.383502 3.374780 5.228716 4.998402 3.057013 2.388146 0.000000 2.754792 3.802545 2.191919 3.507695 4.807134 2.203032 1.106683 4.043553 2.687228 3.487131 4.925588 4.196263 2.765580 5.485178 5.991532 2.794873 3.632458 1.796896 0.000000 2.664703 3.247734 2.921989 2.177760 2.783200 2.948262 3.578008 1.104974 4.264395 2.169075 4.189878 4.537629 2.661582 2.620971 3.474705 4.268065 3.079699 4.048332 4.518020 0.000000 3.943387 4.730911 3.500893 2.193813 2.895114 3.524380 3.892532 1.104842 4.781996 2.179496 4.333848 5.100104 3.942178 3.434783 2.850445 4.745060 2.462197 3.865654 4.987879 1.771482 0.000000 2.580959 4.573919 2.153545 3.533697 4.038681 3.967672 2.831279 4.684673 1.106247 4.937668 3.499704 2.198604 3.637301 4.536637 5.465876 5.017119 3.894398 3.494607 2.517307 4.885264 5.625547 0.000000 3.409415 5.537183 2.143540 2.959484 3.500211 4.167611 2.727865 4.366218 1.110128 4.736124 2.813092 2.174825 4.379319 4.562708 4.599247 5.318317 2.813657 2.808092 2.798178 4.908546 5.067590 1.782195 0.000000 4.007212 4.336327 3.409697 2.998926 4.456842 2.169617 2.716712 2.201918 4.796333 1.108558 5.492950 5.775292 3.454001 5.208546 4.822629 2.840115 2.888299 2.436890 3.688917 3.083607 2.455583 5.373757 4.854762 0.000000 3.778020 3.290021 3.878116 3.539730 4.780244 2.200092 3.476727 2.185208 5.408602 1.106304 6.044428 6.227897 2.859392 4.990795 5.277951 2.745551 3.943198 3.721925 4.351963 2.408545 2.577941 5.848990 5.801338 1.784193 0.000000 4.428323 6.660303 3.287359 2.808299 2.190699 5.480865 4.425608 4.286143 2.759996 5.343994 1.111588 2.173358 5.560093 3.501718 2.681573 6.905567 2.593922 4.339649 4.981355 4.761943 4.537565 3.793763 2.586138 5.467617 6.326145 0.000000 4.628409 6.801406 4.012337 3.510946 2.184013 6.251092 5.452269 4.782292 3.494291 6.090169 1.107825 2.188749 5.907448 2.727581 2.750427 7.758518 3.784850 5.645332 5.992203 4.870904 5.038504 4.356065 3.800691 6.473403 6.917707 1.780044 0.000000 4.124343 6.407954 3.512380 4.022112 3.542723 5.876682 4.741705 5.486353 2.177115 6.333918 2.186740 1.106747 5.485844 4.089704 4.700548 7.190061 4.268135 5.091582 4.811400 5.642876 6.131374 2.553194 2.471302 6.719558 7.279410 2.514588 2.508465 0.000000 2.898152 5.053484 2.889741 3.386608 2.848351 5.071263 4.344585 4.559103 2.178440 5.493241 2.187800 1.105525 4.312396 2.786269 4.281634 6.447913 4.074961 4.978612 4.556234 4.407900 5.311531 2.498467 3.087647 6.134172 6.274508 3.096466 2.542910 1.776758 0.000000 2.466487 4.023725 3.005535 2.814394 2.222243 4.460154 4.412925 3.252003 3.449225 4.421536 2.913763 2.913450 3.519393 1.102519 3.503486 5.894885 3.857531 5.101399 5.000970 2.657279 3.908015 3.952416 4.394453 5.278413 4.906135 3.937520 3.229787 3.902027 2.290273 0.000000 3.653489 4.765532 3.905415 2.973895 2.213873 4.923976 5.127584 2.859490 4.671843 4.291983 3.510749 4.176949 4.302208 1.105088 2.703564 6.348291 3.879392 5.582991 5.971137 2.205618 3.022415 5.395642 5.403766 5.058894 4.585056 4.350474 3.689660 5.175212 3.839980 1.781216 0.000000 4.138923 5.763235 4.234332 3.554954 2.191466 5.923918 5.714991 4.132335 4.397232 5.577030 2.687279 3.358516 5.207903 1.106646 2.831468 7.422691 4.339040 6.171598 6.391664 3.694729 4.379743 5.107760 5.122424 6.265557 6.080877 3.687163 2.402571 4.122270 2.944051 1.792558 1.779860 0.000000 5.180515 6.945974 4.155272 2.780364 2.211148 5.600412 5.045397 3.528929 4.506240 4.773977 2.773982 4.191261 5.921259 3.506900 1.107458 7.000692 2.395804 4.752283 5.966780 4.121795 3.143483 5.607445 4.421245 4.741362 5.549440 2.470654 3.134745 4.851340 4.794536 4.384883 3.751743 3.833576 0.000000 5.430107 7.178701 4.803907 3.520992 2.196021 6.432349 6.026503 4.168510 5.026985 5.660585 2.739099 4.214564 6.336279 2.762761 1.106569 7.925776 3.658083 6.012385 6.897958 4.312678 3.859378 6.052821 5.245034 5.922534 6.286605 2.985696 2.508135 4.849250 4.490781 3.818316 2.995208 2.617199 1.787945 0.000000 4.929131 6.274492 4.370878 2.845446 2.217534 5.381265 5.310888 2.864582 5.117905 4.307826 3.503326 4.780871 5.474788 2.786822 1.104981 6.777976 3.018945 5.255763 6.330722 3.102674 2.254975 6.129325 5.369778 4.541089 4.786067 3.726615 3.761631 5.659391 5.018455 3.767007 2.505440 3.229672 1.790897 1.781958 0.000000 3.893557 3.224143 4.078838 5.056188 6.496812 2.192059 2.829667 4.770804 5.045891 3.538227 7.047445 6.424863 2.864249 6.848827 7.567350 1.104909 5.328126 3.386331 2.560235 5.039500 5.659684 4.792611 5.321340 3.808337 3.799932 7.231777 8.086691 7.175088 6.519441 6.274334 6.986337 7.885299 7.661854 8.559276 7.567409 0.000000 4.545831 4.071858 4.340708 4.822182 6.378749 2.183974 2.966076 4.270170 5.533875 2.781780 7.133212 6.877709 3.517272 6.945110 7.127171 1.105489 4.846904 3.006061 3.214706 4.801021 4.886074 5.617482 5.612439 2.605000 2.979136 7.156156 8.197513 7.703839 7.136926 6.632616 6.925302 8.031469 7.077228 8.202254 6.977847 1.791234 0.000000 4.126487 2.786940 4.533684 5.063153 6.462867 2.179586 3.547164 4.243947 5.838228 2.875296 7.369356 7.015933 2.771483 6.619236 7.351221 1.104307 5.459433 4.053302 3.783903 4.352145 4.983339 5.807613 6.239877 3.310258 2.608700 7.655140 8.347366 7.933355 6.995032 6.142085 6.470967 7.706543 7.567220 8.356477 7.095579 1.783262 1.793010 0.000000 C14H22O2 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 0 200.14859999999993 AuxInfo=1/0/N:14,15,16,12,8,11,9,10,7,4,13,5,6,3,2,1/E:(1,2)/CRV:11.3,15.1/rA:38OO1CCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;;s3s6;s4;s3;s6s8;s5;s9s11;s1s2s6;s5;s5;s6;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9438424 0.4253213 0.3889830 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= 9870 NPrTT= 49230 LenC2= 9396 LenP2D= 31735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 9.97D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 200 201 201 201 201 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -695.827524356308 -695.969688896397 -0.142164540090 -696.074969301602 -0.105280405204 -695.127374096635 0.947595204967 -696.141911907369 -1.014537810734 -696.232180905886 -0.090268998517 -696.237875008590 -0.005694102704 -696.238645787397 -0.000770778807 -696.238713884437 -0.000068097040 -696.238715921955 -0.000002037519 -696.238690018351 0.000025903604 -696.238690529896 -0.000000511545 -696.238690172270 0.000000357625 -696.238690717152 -0.000000544882 -696.238690731554 -0.000000014402 -696.238690732454 -0.000000000900 -696.238690732553 -0.000000000099 -696.238690732569 -0.000000000015 -696.238690733 18 6.926367021627e+02 -4.122934071822e+03 1.482749512899e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078231. IVT= 146266 IEndB= 146266 NGot= 939524096 MDV= 720753326 LenX= 720753326 LenY= 720711269 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= 20910 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222942985. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 8.72D-15 1.00D-09 XBig12= 1.55D+02 4.38D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.72D-15 1.00D-09 XBig12= 4.58D+01 2.21D+00. 114 vectors produced by pass 2 Test12= 8.72D-15 1.00D-09 XBig12= 5.98D-02 2.93D-02. 114 vectors produced by pass 3 Test12= 8.72D-15 1.00D-09 XBig12= 1.68D-05 3.89D-04. 53 vectors produced by pass 4 Test12= 8.72D-15 1.00D-09 XBig12= 1.51D-09 4.12D-06. 3 vectors produced by pass 5 Test12= 8.72D-15 1.00D-09 XBig12= 1.01D-13 3.88D-08. 1 vectors produced by pass 6 Test12= 8.72D-15 1.00D-09 XBig12= 2.24D-16 1.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 513 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.783 2.986 136.740 -3.066 -1.495 131.066 254.239 10.085 221.768 -20.373 -1.777 248.567 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3101.200S 2017-07-29T21:21:39.000+02:00 -18.79173 -18.75309 -10.01497 -9.96757 -9.93120 -9.91329 -9.91070 -9.90842 -9.90715 -9.90021 -9.89778 -9.89120 -9.89018 -9.88998 -9.88242 -9.87233 -0.99309 -0.92925 -0.77975 -0.75591 -0.71552 -0.69422 -0.67084 -0.62573 -0.61250 -0.61181 -0.57189 -0.56201 -0.53117 -0.52482 -0.49144 -0.45472 -0.43924 -0.43122 -0.41629 -0.40805 -0.39757 -0.38718 -0.38372 -0.37736 -0.37118 -0.36021 -0.35709 -0.35383 -0.34918 -0.34122 -0.32940 -0.32845 -0.31917 -0.31465 -0.30936 -0.30693 -0.30310 -0.28730 -0.28603 -0.28237 -0.27089 -0.26372 -0.25060 -0.23700 -0.21490 -0.03959 0.04077 0.06845 0.08224 0.08627 0.09045 0.09433 0.10774 0.11057 0.11660 0.12105 0.12411 0.12654 0.13099 0.13665 0.13864 0.14244 0.14947 0.15629 0.15952 0.16260 0.16486 0.16718 0.17441 0.18202 0.18712 0.19340 0.19850 0.20104 0.21281 0.21455 0.21944 0.22281 0.22791 0.23535 0.23806 0.24122 0.24748 0.24883 0.26868 0.27478 0.29176 0.29531 0.30256 0.30721 0.31612 0.32689 0.32828 0.34316 0.34572 0.35769 0.36626 0.37032 0.37594 0.38044 0.39476 0.40386 0.41043 0.41614 0.42754 0.43864 0.44746 0.46477 0.47081 0.47563 0.49917 0.50728 0.51034 0.52690 0.53016 0.53175 0.54997 0.55945 0.56585 0.57395 0.59111 0.62161 0.63927 0.67992 0.72294 0.73423 0.78526 0.79328 0.80365 0.83180 0.86274 0.86415 0.88324 0.89591 0.93179 0.94156 0.95314 0.95863 0.97387 0.98773 0.98928 1.01017 1.01371 1.03665 1.05546 1.07203 1.08682 1.09896 1.10286 1.12234 1.13004 1.14781 1.15362 1.15761 1.17511 1.18644 1.19435 1.20301 1.22349 1.23831 1.25597 1.26546 1.30000 1.33428 1.36482 1.40942 1.42404 1.45093 1.47933 1.58328 1.72625 1.83957 22.41026 22.49372 22.56656 22.58917 22.60883 22.62224 22.64812 22.66248 22.67134 22.68108 22.68838 22.71140 22.71521 22.72732 41.54973 41.59555 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 O O 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 -0.250152 -0.202639 0.360272 -0.100602 0.372678 0.263999 -0.644477 -0.536669 -0.526662 -0.487374 -0.456310 -0.421632 0.128506 -0.790012 -0.770749 -0.776068 0.190718 0.235184 0.244967 0.255553 0.216257 0.228944 0.203012 0.205117 0.232052 0.187428 0.205090 0.198699 0.235527 0.264094 0.212941 0.206253 0.206557 0.216163 0.218753 0.221234 0.210317 0.243030 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 O O C C C C C C C C C C C C C C -0.250152 -0.202639 0.360272 0.090116 0.372678 0.263999 -0.164326 -0.064860 -0.094706 -0.050205 -0.063792 0.012594 0.128506 -0.106725 -0.129276 -0.101486 0.00000 7.16377534e-01 -2.39815115e-01 -1.79976509e+00 1.69782611e+02 2.98643371e+00 1.36740494e+02 -3.06596105e+00 -1.49527733e+00 1.31066249e+02 -16.4107 -7.2536 -0.0005 -0.0003 0.0005 6.2140 72.7319 97.9524 140.8221 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 72.7055 97.9443 140.8130 181.2245 191.1090 198.8599 230.6065 240.3902 254.1376 259.8562 274.2397 288.0494 296.4332 309.6048 336.2420 351.5528 404.9798 413.8112 423.4057 462.2737 499.4539 521.7231 524.5607 562.3750 585.3110 621.7485 671.0431 708.2680 744.1496 776.3157 795.6253 830.5865 846.3523 858.4949 878.0649 912.1957 927.1687 936.7467 945.0648 954.9170 983.5757 989.4827 1001.4811 1018.4143 1031.2000 1043.4911 1054.2104 1068.9611 1070.3299 1108.4271 1125.2519 1147.6608 1176.6961 1186.1260 1191.6936 1195.8818 1211.7891 1223.8344 1242.1361 1261.8563 1272.7962 1291.2297 1300.7934 1305.3890 1316.9622 1335.5147 1340.2177 1345.2615 1351.9811 1358.0382 1378.1224 1392.4743 1395.8435 1442.8761 1455.1656 1457.3760 1464.4842 1468.8518 1470.6100 1472.8057 1474.3543 1476.8134 1480.2317 1486.3270 1502.9537 1694.5409 2931.7080 2950.3263 2964.0022 2968.3507 2976.6244 2979.8683 2982.6899 2996.1732 2998.2759 3007.4208 3019.2178 3038.0567 3041.6934 3055.4839 3057.1275 3059.8682 3066.7668 3068.7518 3070.5664 3077.9356 3086.0380 3096.9898 4.1772 3.0968 4.6754 1.8505 1.1426 1.4972 1.4538 2.1397 1.5326 2.4532 2.3012 2.9138 2.9829 2.5032 2.7582 2.8354 2.3698 2.3903 2.7405 2.7279 2.9412 2.4925 3.4642 2.4470 4.8011 2.9717 4.5182 5.9038 2.9677 2.6481 4.3613 1.8304 1.8954 2.3708 2.2110 2.0543 1.9043 1.5404 1.9577 1.7675 1.4447 2.1987 1.9501 1.7803 1.9325 2.0076 1.6897 1.7132 1.9869 2.1182 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