Gaussian 09 GINC-KIMIK2030 CBGUSER 000190764 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 216.1479999999999 0 1 AuxInfo=1/0/N:17,9,14,12,8,15,10,11,6,5,13,16,7,4,2,3,1/CRV:3.3,4.3,6.3,8.3,11.3,12.3,15.1,16.1/rA:33OO1O1CCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s4;s6;s5;s6;s2s7;s8s12;s11s13;s1s3s10;s11;s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s12;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27597.inp" -scrdir="/scratch/" chk=000190764.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000190764 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 16 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 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 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 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 (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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 17 17 17 7 16 13 16 5 6 7 9 8 11 18 10 12 19 13 20 14 21 22 23 24 25 16 26 27 15 17 14 28 15 29 30 31 32 33 1.4495 1.3872 1.2052 1.2049 1.5562 1.5619 1.5491 1.5376 1.5426 1.517 1.1204 1.546 1.5063 1.1236 1.5418 1.1144 1.4952 1.1118 1.1093 1.0995 1.0977 1.0941 1.5042 1.1143 1.1114 1.343 1.4914 1.3342 1.0915 1.4776 1.0901 1.0922 1.1003 1.1018 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 5 6 6 7 4 4 4 8 8 11 4 4 4 10 10 12 1 1 1 4 4 13 5 5 5 14 14 21 4 4 4 23 23 24 6 6 6 16 16 26 5 5 15 6 6 14 2 2 7 8 8 12 11 11 13 1 1 3 11 11 11 31 31 32 1 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 16 6 7 9 7 9 9 8 11 18 11 18 18 10 12 19 12 19 19 4 13 20 13 20 20 14 21 22 21 22 22 23 24 25 24 25 25 16 26 27 26 27 27 15 17 17 14 28 28 7 15 15 12 29 29 13 30 30 3 10 10 31 32 33 32 33 33 116.5065 112.2528 108.4649 108.7922 108.6682 108.6346 110.0173 112.4592 111.153 107.2328 108.562 107.8602 109.487 111.89 114.8327 107.3265 107.8933 107.8492 106.7213 109.731 105.0345 107.6847 113.7377 111.5028 108.7943 111.3452 110.6661 109.5797 109.351 110.3999 105.3326 111.6516 112.0344 112.2291 105.6286 107.5667 107.3668 115.1018 110.3955 109.7199 107.394 108.9032 104.8004 122.138 115.8171 122.0449 124.678 114.1272 121.1942 122.0602 123.0759 114.8077 122.7535 115.4024 121.8438 124.0655 122.2418 113.6816 115.8619 117.3838 126.7196 112.7354 110.7175 112.5249 106.561 106.9084 107.0283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 7 7 6 6 6 7 7 7 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 7 7 7 4 4 4 11 11 11 18 18 18 4 4 8 8 18 18 4 4 4 12 12 12 19 19 19 4 4 10 10 19 19 1 1 4 4 20 20 5 5 21 21 22 22 6 6 26 26 27 27 5 5 17 17 5 5 5 15 15 15 6 6 28 28 2 2 7 7 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 7 7 7 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17 17 14 14 14 14 15 15 15 15 4 13 20 3 10 8 11 18 8 11 18 8 11 18 10 12 19 10 12 19 10 12 19 1 13 20 1 13 20 1 13 20 23 24 25 23 24 25 23 24 25 14 21 22 14 21 22 14 21 22 15 17 15 17 15 17 16 26 27 16 26 27 16 26 27 14 28 14 28 14 28 2 15 2 15 2 15 12 29 12 29 12 29 1 3 1 3 1 3 13 30 13 30 31 32 33 31 32 33 8 29 8 29 11 30 11 30 47.6369 170.2627 -73.9025 -175.0827 6.9133 -50.681 -172.6386 67.7231 69.4013 -52.5563 -172.1947 -170.9404 67.102 -52.5364 148.6741 25.253 -93.202 28.71 -94.711 146.8339 -90.9752 145.6038 27.1487 172.3413 55.0334 -68.4382 -65.3665 177.3255 53.8539 53.4529 -63.8551 172.6733 -174.9269 -56.6747 64.2069 62.6007 -179.1471 -58.2655 -56.2393 62.013 -177.1055 50.2729 -71.5724 172.6988 173.6891 51.8438 -63.885 -67.7614 170.3933 54.6645 28.1935 -151.8682 -96.0031 83.9352 146.48 -33.5817 21.8329 -99.9283 145.0607 149.0857 27.3244 -87.6865 -95.979 142.2597 27.2488 0.1544 -179.5593 -125.3735 54.9129 118.9489 -60.7648 32.1445 -150.5032 152.1441 -30.5036 -82.922 94.4303 -25.4226 154.7991 97.1824 -82.5959 -147.3746 32.8472 -43.6641 138.5766 79.7059 -98.0533 -167.3252 14.9155 -2.2113 179.0749 177.8542 -0.8596 -163.5652 77.1664 -42.5563 16.3731 -102.8953 137.3821 -0.1033 179.6608 179.5912 -0.6446 -179.7212 -0.9091 2.9566 -178.2313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8539 LenP2D= 29224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 9.10D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00262 0.00409 0.00671 0.00714 0.00896 0.01140 0.01243 0.01347 0.01416 0.01843 0.01991 0.02478 0.02771 0.02978 0.03480 0.03900 0.04103 0.04259 0.04608 0.04753 0.05107 0.05203 0.05333 0.05528 0.05552 0.05707 0.05822 0.06144 0.06617 0.07060 0.07385 0.07667 0.07833 0.09105 0.09236 0.09393 0.09959 0.11754 0.12419 0.15547 0.15737 0.15939 0.15993 0.15999 0.16001 0.16008 0.16012 0.16041 0.16193 0.18480 0.19303 0.20587 0.21808 0.21887 0.23537 0.24305 0.24731 0.25005 0.25569 0.25901 0.26607 0.27445 0.27988 0.28958 0.30222 0.30725 0.30976 0.31244 0.31551 0.32001 0.32152 0.32324 0.32434 0.32512 0.32666 0.32956 0.33419 0.33530 0.33692 0.33798 0.33821 0.34005 0.34406 0.34564 0.34670 0.34846 0.36211 0.45709 0.53444 0.55605 0.85099 1.04528 RFO step: Lambda=-3.51294357D-08. 1 2 0.00040300 0.00000014 0.00000027 0.00000024 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 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 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 2.80526 2.66329 2.38570 2.35119 2.95993 2.98345 2.94299 2.94032 2.95275 2.88477 2.09747 2.97457 2.86848 2.09414 2.91931 2.10208 2.85942 2.09699 2.09102 2.08474 2.08483 2.08955 2.87846 2.09503 2.08118 2.59064 2.85538 2.56271 2.07781 2.78757 2.07458 2.07246 2.08317 2.09437 2.09208 2.01910 1.96351 1.89468 1.90197 1.89648 1.89001 1.91705 1.98164 1.95948 1.86540 1.90884 1.84907 1.89371 1.93984 2.01863 1.87204 1.87647 1.86057 1.88966 1.92193 1.87209 1.89038 1.99394 1.91588 1.86613 1.93719 1.92475 1.90607 1.93269 1.91696 1.84381 1.94854 1.95597 1.91201 1.87317 1.88390 1.88774 1.99234 1.89139 1.93615 1.87612 1.88942 1.87403 2.11800 2.04069 2.12430 2.17431 2.01717 2.09052 2.12615 2.13189 2.02454 2.13034 2.05829 2.09452 2.15714 2.11533 2.01046 2.08462 2.00268 2.19554 1.95653 1.92458 1.94533 1.88870 1.88979 1.85513 0.89242 3.07189 -1.20277 -3.05927 0.10878 -0.81860 -2.99505 1.21371 1.28085 -0.89560 -2.97003 -2.91487 1.19187 -0.88256 2.45110 0.30539 -1.80460 0.35269 -1.79302 2.38018 -1.72892 2.40856 0.29857 3.03028 0.92246 -1.17320 -1.11233 3.06304 0.96737 0.95227 -1.15555 3.03197 3.14026 -1.04092 1.05445 0.99920 3.10120 -1.08662 -1.06939 1.03261 3.12798 0.88935 -1.25911 3.00530 3.09283 0.94437 -1.07441 -1.15251 2.98221 0.96343 0.49773 -2.66457 -1.71834 1.40254 2.55544 -0.60686 0.58496 -1.50486 2.72514 2.81042 0.72060 -1.33259 -1.44957 2.74379 0.69060 0.14604 -3.04816 -2.03278 1.05622 2.24649 -0.94771 0.52457 -2.65372 2.65984 -0.51844 -1.50007 1.60483 -0.45022 2.68156 1.69366 -1.45774 -2.55975 0.57203 -0.87819 2.29181 1.22019 -1.89299 -3.04365 0.12635 -0.06025 3.10653 3.10304 -0.01336 -3.03741 1.14024 -0.91588 0.08340 -2.02214 2.20493 -0.06926 3.08234 3.12700 -0.00458 -3.11433 0.00345 0.06409 -3.10132 0.00000 -0.00007 0.00002 -0.00007 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00003 0.00006 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00004 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00000 0.00001 0.00003 0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00003 0.00004 0.00000 0.00000 -0.00006 0.00002 0.00001 0.00000 -0.00005 0.00000 0.00003 0.00003 -0.00001 -0.00004 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00005 -0.00005 -0.00005 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00004 -0.00001 -0.00001 0.00004 0.00001 0.00002 0.00013 0.00007 0.00003 -0.00014 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-0.00001 0.00055 0.00064 0.00063 -0.00044 -0.00063 0.00020 0.00018 0.00008 0.00021 0.00020 0.00009 0.00030 0.00029 0.00018 -0.00052 -0.00049 -0.00059 -0.00056 -0.00053 -0.00063 -0.00051 -0.00048 -0.00058 0.00007 -0.00011 -0.00010 0.00011 -0.00007 -0.00005 -0.00004 -0.00022 -0.00021 0.00004 0.00000 0.00004 0.00005 0.00001 0.00005 0.00013 0.00009 0.00013 0.00010 0.00000 0.00004 0.00015 0.00004 0.00008 0.00013 0.00003 0.00007 -0.00014 -0.00027 -0.00015 -0.00029 -0.00003 -0.00017 0.00051 0.00033 0.00049 0.00051 0.00033 0.00049 0.00056 0.00038 0.00055 0.00056 0.00057 0.00058 0.00060 0.00061 0.00063 0.00003 -0.00007 0.00007 -0.00003 0.00008 -0.00001 -0.00009 -0.00021 -0.00001 -0.00013 -0.00002 -0.00014 0.00008 -0.00012 0.00019 -0.00002 0.00010 -0.00010 0.00001 0.00001 0.00015 0.00015 -0.00089 -0.00093 -0.00095 -0.00103 -0.00106 -0.00109 -0.00025 -0.00012 -0.00026 -0.00014 -0.00001 0.00000 0.00009 0.00009 -0.00010 -0.00017 0.00009 -0.00003 -0.00003 -0.00001 0.00012 0.00004 0.00005 -0.00004 0.00000 -0.00014 -0.00003 0.00001 -0.00016 0.00000 -0.00003 -0.00002 0.00002 -0.00001 -0.00003 -0.00001 0.00004 0.00002 0.00003 0.00001 -0.00004 -0.00001 -0.00001 -0.00007 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00006 0.00010 -0.00002 -0.00013 -0.00002 0.00001 0.00005 0.00004 -0.00006 -0.00012 0.00007 0.00002 0.00001 -0.00005 -0.00001 -0.00003 0.00006 -0.00006 0.00018 -0.00006 -0.00003 -0.00003 0.00000 -0.00005 0.00004 -0.00005 0.00008 0.00000 -0.00002 -0.00003 0.00003 0.00004 -0.00002 -0.00002 0.00000 0.00012 0.00009 0.00002 0.00000 -0.00009 -0.00016 0.00000 0.00004 -0.00004 -0.00002 0.00003 0.00000 -0.00003 -0.00005 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00005 -0.00010 -0.00001 0.00000 0.00002 0.00002 -0.00003 0.00000 0.00073 0.00077 0.00083 -0.00091 -0.00100 0.00015 0.00018 0.00004 0.00017 0.00020 0.00006 0.00024 0.00027 0.00012 -0.00038 -0.00039 -0.00044 -0.00045 -0.00046 -0.00051 -0.00034 -0.00035 -0.00040 0.00003 -0.00013 -0.00009 0.00008 -0.00009 -0.00005 -0.00011 -0.00027 -0.00023 -0.00010 -0.00012 -0.00007 -0.00010 -0.00013 -0.00008 0.00002 -0.00001 0.00004 0.00007 -0.00004 0.00000 0.00010 -0.00001 0.00003 0.00009 -0.00001 0.00002 -0.00006 -0.00018 -0.00007 -0.00019 0.00006 -0.00006 0.00021 0.00007 0.00019 0.00022 0.00008 0.00021 0.00028 0.00014 0.00027 0.00048 0.00047 0.00046 0.00045 0.00047 0.00045 -0.00004 -0.00013 -0.00001 -0.00010 -0.00006 -0.00015 -0.00002 -0.00013 0.00006 -0.00005 0.00008 -0.00004 0.00053 0.00044 0.00072 0.00062 0.00049 0.00039 -0.00018 -0.00004 -0.00005 0.00009 -0.00079 -0.00081 -0.00082 -0.00092 -0.00094 -0.00095 -0.00025 -0.00014 -0.00024 -0.00013 0.00019 0.00006 0.00028 0.00015 2.80516 2.66312 2.38579 2.35115 2.95991 2.98344 2.94311 2.94036 2.95281 2.88473 2.09747 2.97444 2.86845 2.09415 2.91915 2.10208 2.85939 2.09697 2.09104 2.08473 2.08480 2.08954 2.87850 2.09506 2.08121 2.59066 2.85535 2.56270 2.07780 2.78749 2.07458 2.07244 2.08317 2.09436 2.09209 2.01907 1.96353 1.89474 1.90207 1.89646 1.88988 1.91703 1.98165 1.95953 1.86543 1.90878 1.84895 1.89378 1.93986 2.01864 1.87199 1.87647 1.86054 1.88972 1.92186 1.87227 1.89032 1.99391 1.91585 1.86613 1.93715 1.92479 1.90602 1.93277 1.91696 1.84378 1.94850 1.95600 1.91205 1.87315 1.88388 1.88774 1.99246 1.89148 1.93618 1.87613 1.88933 1.87387 2.11800 2.04073 2.12426 2.17429 2.01719 2.09052 2.12612 2.13184 2.02462 2.13034 2.05829 2.09451 2.15714 2.11533 2.01046 2.08467 2.00274 2.19545 1.95653 1.92459 1.94535 1.88872 1.88976 1.85513 0.89315 3.07266 -1.20194 -3.06018 0.10778 -0.81845 -2.99487 1.21375 1.28102 -0.89540 -2.96997 -2.91463 1.19213 -0.88244 2.45071 0.30499 -1.80504 0.35223 -1.79349 2.37967 -1.72926 2.40821 0.29817 3.03031 0.92233 -1.17330 -1.11225 3.06295 0.96733 0.95216 -1.15582 3.03173 3.14017 -1.04105 1.05437 0.99910 3.10107 -1.08670 -1.06937 1.03260 3.12802 0.88942 -1.25914 3.00530 3.09292 0.94436 -1.07438 -1.15242 2.98220 0.96346 0.49767 -2.66475 -1.71841 1.40235 2.55550 -0.60692 0.58517 -1.50480 2.72533 2.81064 0.72068 -1.33238 -1.44930 2.74393 0.69087 0.14652 -3.04769 -2.03232 1.05666 2.24695 -0.94725 0.52453 -2.65385 2.65984 -0.51854 -1.50013 1.60468 -0.45024 2.68143 1.69372 -1.45780 -2.55967 0.57200 -0.87766 2.29225 1.22091 -1.89237 -3.04317 0.12674 -0.06044 3.10649 3.10299 -0.01327 -3.03821 1.13942 -0.91670 0.08248 -2.02308 2.20398 -0.06952 3.08220 3.12676 -0.00471 -3.11414 0.00350 0.06437 -3.10117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000010 0.002530 0.000403 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.830395e-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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 17 17 17 7 16 13 16 5 6 7 9 8 11 18 10 12 19 13 20 14 21 22 23 24 25 16 26 27 15 17 14 28 15 29 30 31 32 33 1.4845 1.4094 1.2625 1.2442 1.5663 1.5788 1.5574 1.556 1.5625 1.5266 1.1099 1.5741 1.5179 1.1082 1.5448 1.1124 1.5131 1.1097 1.1065 1.1032 1.1032 1.1057 1.5232 1.1086 1.1013 1.3709 1.511 1.3561 1.0995 1.4751 1.0978 1.0967 1.1024 1.1083 1.1071 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 5 5 5 6 6 7 4 4 4 8 8 11 4 4 4 10 10 12 1 1 1 4 4 13 5 5 5 14 14 21 4 4 4 23 23 24 6 6 6 16 16 26 5 5 15 6 6 14 2 2 7 8 8 12 11 11 13 1 1 3 11 11 11 31 31 32 1 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 16 6 7 9 7 9 9 8 11 18 11 18 18 10 12 19 12 19 19 4 13 20 13 20 20 14 21 22 21 22 22 23 24 25 24 25 25 16 26 27 26 27 27 15 17 17 14 28 28 7 15 15 12 29 29 13 30 30 3 10 10 31 32 33 32 33 33 115.6859 112.5006 108.557 108.9749 108.6603 108.2897 109.839 113.5393 112.2699 106.8795 109.3684 105.944 108.5016 111.1449 115.6589 107.2602 107.5141 106.603 108.2695 110.1183 107.2629 108.3108 114.2446 109.7717 106.9215 110.993 110.28 109.2097 110.7348 109.834 105.6424 111.643 112.0686 109.5502 107.3247 107.9396 108.1594 114.1529 108.3688 110.9334 107.494 108.2556 107.3741 121.3525 116.9232 121.7133 124.579 115.5752 119.7779 121.8192 122.1483 115.9977 122.0593 117.9313 120.007 123.5952 121.1996 115.1909 119.4398 114.7453 125.7953 112.1011 110.2706 111.4591 108.2147 108.2769 106.2912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 7 7 6 6 6 7 7 7 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 6 6 6 9 9 9 5 5 5 6 6 6 7 7 7 4 4 4 11 11 11 18 18 18 4 4 8 8 18 18 4 4 4 12 12 12 19 19 19 4 4 10 10 19 19 1 1 4 4 20 20 5 5 21 21 22 22 6 6 26 26 27 27 5 5 17 17 5 5 5 15 15 15 6 6 28 28 2 2 7 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 7 7 7 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17 17 14 14 14 14 15 15 15 4 13 20 3 10 8 11 18 8 11 18 8 11 18 10 12 19 10 12 19 10 12 19 1 13 20 1 13 20 1 13 20 23 24 25 23 24 25 23 24 25 14 21 22 14 21 22 14 21 22 15 17 15 17 15 17 16 26 27 16 26 27 16 26 27 14 28 14 28 14 28 2 15 2 15 2 15 12 29 12 29 12 29 1 3 1 3 1 3 13 30 13 30 31 32 33 31 32 33 8 29 8 29 11 30 11 51.132 176.0063 -68.9137 -175.2833 6.2326 -46.9022 -171.6036 69.5406 73.3873 -51.3141 -170.1699 -167.0097 68.2889 -50.5669 140.4375 17.4973 -103.3959 20.2076 -102.7326 136.3742 -99.0598 138.0001 17.1068 173.6222 52.8531 -67.2197 -63.7316 175.4992 55.4265 54.561 -66.2082 173.7191 179.9239 -59.6404 60.4153 57.2499 177.6856 -62.2587 -61.2716 59.164 179.2198 50.9561 -72.1415 172.1909 177.2059 54.1082 -61.5594 -66.0341 170.8682 55.2006 28.5178 -152.6685 -98.4539 80.3599 146.4158 -34.7705 33.5158 -86.2223 156.1389 161.0253 41.2872 -76.3516 -83.0545 157.2075 39.5687 8.3673 -174.6466 -116.4695 60.5167 128.7142 -54.2997 30.0557 -152.0469 152.3979 -29.7046 -85.9475 91.9499 -25.7956 153.6421 97.0398 -83.5225 -146.6627 32.775 -50.3167 131.311 69.912 -108.4604 -174.3885 7.2391 -3.4522 177.9911 177.7911 -0.7656 -174.031 65.3307 -52.476 4.7782 -115.8602 126.3331 -3.9684 176.6053 179.1639 -0.2624 -178.4382 0.1975 3.6719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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2.150875 2.653599 4.384137 2.153526 3.026458 3.947119 2.777708 3.354164 4.999137 2.676178 0.000000 3.570926 5.683123 3.809662 2.181468 3.195102 1.108173 3.368353 3.832284 2.460524 2.168552 4.532830 2.141686 4.685311 3.281306 5.080575 3.003771 5.612803 3.127132 0.000000 2.116277 2.923048 3.958068 2.198811 2.830587 2.739302 1.112371 2.905203 3.513361 2.672142 3.329536 3.297827 2.150399 3.355103 3.051665 2.782157 4.779404 3.854804 3.763434 0.000000 4.368940 4.454954 6.125517 2.974492 2.207907 3.480970 2.981348 1.109677 4.414069 4.193428 2.723811 3.096025 3.411851 2.170236 3.213291 4.887973 3.634125 3.080217 4.455697 2.401717 0.000000 5.609220 5.704417 7.268709 3.555354 2.191719 4.012923 4.193052 1.106518 4.708571 5.178543 2.766120 3.347689 4.531853 2.156421 3.841971 6.035262 2.986641 2.436709 4.699697 3.927998 1.765762 0.000000 2.581459 4.252626 3.323970 2.214546 3.520606 2.771035 2.821414 4.800843 1.103195 3.239160 4.099974 4.230683 3.550936 5.000182 4.115993 2.749731 5.282658 3.689955 2.533449 3.808753 5.167603 5.659025 0.000000 3.253417 3.649443 4.792366 2.219921 2.803155 3.526452 2.810849 4.322391 1.103247 4.371191 2.781600 4.704438 2.813295 5.020343 2.810290 4.001810 3.783036 2.983913 3.554747 3.856286 4.683069 4.957221 1.777376 0.000000 3.930224 5.137720 4.869643 2.189774 2.772414 2.782438 3.508415 4.150308 1.105740 3.970627 3.505824 3.827576 4.129211 4.381929 4.084751 4.094286 4.320244 2.418280 2.349801 4.357219 4.846059 4.761070 1.786382 1.788913 0.000000 2.794915 4.931294 3.080637 3.047275 4.063182 2.192413 2.793597 3.904609 4.215776 1.108645 5.149664 2.564992 4.269771 3.340663 5.191568 2.136478 6.525611 4.726824 3.051729 2.319977 3.763977 4.980702 4.142940 5.019564 4.792364 0.000000 3.382172 5.986732 2.599424 3.526086 4.773514 2.220213 3.780954 4.934081 4.174665 1.101313 6.020349 2.885888 5.308981 4.122823 6.196428 2.141044 7.335465 5.112943 2.391507 3.753713 5.121237 5.968032 3.811465 5.171773 4.504429 1.780777 0.000000 4.969061 6.897374 5.179852 3.602989 3.946025 2.225779 4.459105 3.510229 4.634456 2.802521 5.446109 1.099530 5.855923 2.128174 6.159080 4.297117 6.382359 3.977392 2.519626 4.184206 4.059653 4.237285 4.906238 5.615694 4.550102 2.870308 2.773372 0.000000 5.859790 6.890552 6.843729 4.090200 3.506853 3.534423 4.791042 2.247448 5.412089 4.404500 4.730502 2.129176 5.767479 1.097822 5.630038 5.721099 5.310814 3.634479 4.185358 4.261475 2.765555 2.469814 6.073581 6.088116 5.378115 4.061236 4.831847 2.451230 0.000000 4.578405 2.614800 6.837986 3.997333 3.534788 5.525062 3.539207 4.336368 4.259508 6.177673 2.154018 6.148470 2.180793 5.720246 1.096696 5.856090 2.755325 4.261868 6.145883 3.987722 4.055621 4.594900 4.973666 3.522798 4.959992 6.207677 7.248809 7.241851 6.573673 0.000000 6.268916 4.929250 8.397040 4.718536 3.536898 6.100965 4.983718 4.176882 4.945793 7.211183 2.179849 6.334662 4.126796 5.617471 2.651927 7.303198 1.102368 3.744722 6.569151 5.337349 4.315317 3.865052 5.949284 4.318557 5.157233 7.290327 8.193909 7.397681 6.261736 2.424952 0.000000 6.127029 5.538453 7.979076 4.106754 2.905275 5.315779 4.911204 3.842838 4.078916 6.661286 2.161439 5.549956 4.504932 5.011914 3.215605 6.912752 1.108294 2.585364 5.530711 5.411340 4.416894 3.557339 5.153724 3.632541 3.934418 6.946002 7.508110 6.532998 5.692310 3.480968 1.790898 0.000000 6.350951 5.643051 8.309237 4.342110 2.829041 5.395546 4.928638 2.997913 4.908405 6.662020 2.175479 5.237716 4.582179 4.320613 3.285951 7.125171 1.107082 2.839585 5.884830 5.061757 3.401585 2.356512 5.990496 4.658700 4.919283 6.669089 7.555154 6.222628 4.782165 3.579912 1.790618 1.772661 0.000000 0.6792407 0.4724607 0.3304095 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= 199 199 200 200 200 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 46158 LenC2= 8514 LenP2D= 29044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 9.32D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 199 199 199 200 200 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -767.355393019716 -767.472400849074 -0.117007829358 -767.555859293138 -0.083458444064 -767.031570198062 0.524289095076 -767.682583621658 -0.651013423596 -767.722892629037 -0.040309007380 -767.724567769242 -0.001675140204 -767.724605695982 -0.000037926740 -767.724624787823 -0.000019091841 -767.724629649834 -0.000004862011 -767.725005604560 -0.000375954725 -767.725006497723 -0.000000893163 -767.725006314481 0.000000183241 -767.725006547017 -0.000000232536 -767.725006555357 -0.000000008340 -767.725006556601 -0.000000001244 -767.725006556786 -0.000000000185 -767.725006556789 -0.000000000003 -767.725006556800 -0.000000000011 -767.725006557 19 7.648839878286e+02 -4.360909781692e+03 1.542899082300e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.18801564e+00 2.64523823e+00 -3.31256812e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 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 -0.002463711 -0.007057228 0.003084270 0.023235726 -0.075051161 0.026559623 0.064141934 -0.017499450 -0.018992164 -0.003125974 0.005071847 0.000912478 0.002510572 -0.001424380 -0.005063619 -0.006565272 0.005366630 -0.010594857 -0.005553168 0.002375944 0.002725061 -0.008158102 -0.000938713 0.004884608 0.004153525 -0.010532590 -0.003109312 0.012423692 0.012169493 0.002308184 -0.005764326 0.019033473 -0.009682090 0.014129964 0.002437755 -0.010138173 -0.027066259 0.072354440 -0.020952698 -0.016302871 0.006573735 0.011235268 0.007581576 -0.023049255 0.009003002 -0.031226201 0.010392092 0.010648655 -0.012647581 -0.003330206 -0.000348501 0.000365615 -0.003157921 0.005935919 -0.000021163 -0.004705135 0.007087347 -0.003811042 0.001062037 -0.001847109 -0.001534669 -0.000629655 -0.001591695 0.001582656 -0.000056986 0.000105433 0.003164463 0.000205416 -0.001419138 -0.002992100 -0.002675737 -0.000118075 -0.001655725 0.007103732 -0.002817282 -0.003347096 -0.002465000 -0.002216614 -0.001894782 -0.005859839 0.002351588 0.002032434 0.005365337 0.002107719 0.002678767 0.005862660 0.002859537 -0.004156836 -0.001257878 0.000214452 -0.000333672 -0.002867590 0.000974710 0.000725487 0.002054722 -0.004556913 -0.000105860 0.005129413 0.000450388 0.075051161 0.015143663 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -767.739958601341 -767.739971591072 -0.000012989731 -767.739971121277 0.000000469795 -767.739971718477 -0.000000597199 -767.739971753401 -0.000000034924 -767.739971764409 -0.000000011008 -767.739971764777 -0.000000000368 -767.739971764785 -0.000000000008 -767.739971764807 -0.000000000022 -767.739971765 9 7.639763064709e+02 -4.324528100797e+03 1.525231889695e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.804457 -18.757549 -18.757314 -10.029745 -9.993697 -9.978359 -9.953540 -9.947616 -9.939364 -9.938047 -9.929690 -9.927768 -9.922348 -9.920848 -9.919625 -9.918644 -9.898256 -1.005934 -0.953816 -0.934261 -0.811971 -0.765715 -0.734062 -0.718209 -0.687899 -0.665275 -0.649629 -0.621755 -0.585050 -0.564281 -0.542745 -0.508333 -0.491290 -0.477517 -0.466085 -0.454280 -0.441835 -0.424733 -0.420957 -0.411892 -0.402686 -0.393124 -0.385639 -0.374654 -0.373456 -0.365288 -0.359080 -0.357236 -0.352355 -0.346534 -0.341914 -0.337516 -0.328629 -0.319866 -0.303097 -0.294273 -0.283726 -0.251453 -0.244783 -0.240858 -0.220513 -0.203264 -0.103728 -0.049575 -0.039022 -0.002899 0.041381 0.060357 0.068756 0.076028 0.082829 0.089459 0.095184 0.104617 0.107811 0.116307 0.117726 0.123422 0.130232 0.137725 0.139407 0.147826 0.150352 0.156303 0.161349 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5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.13244 0.85918 0.95636 0.90572 0.97450 1.17788 1.25157 0.16368 0.34784 0.42807 1.13257 0.85909 0.98154 0.86771 1.32468 1.07532 0.95420 0.41542 0.23378 0.32988 1.13255 0.85912 0.98056 0.84965 1.07262 1.29245 1.00605 0.24040 0.41434 0.35327 1.17438 0.81388 0.71855 0.56505 0.85326 0.85305 0.85849 0.02617 0.03202 -0.09190 1.17431 0.81393 0.71589 0.69481 0.86101 0.87599 0.88998 0.03108 0.07663 0.14046 1.17432 0.81400 0.72115 0.62638 0.84622 0.86337 0.91101 0.05315 0.01589 0.14462 1.17442 0.81383 0.73688 0.63083 0.73330 0.89274 0.93016 0.03706 0.10634 0.11962 1.17427 0.81414 0.72290 0.66739 0.91119 0.88040 0.88090 0.19600 0.12850 0.14644 1.17422 0.81421 0.72044 0.73964 0.93820 0.92270 0.85447 0.25575 0.21115 0.14308 1.17426 0.81410 0.72789 0.65852 0.90332 0.86520 0.91471 0.15003 0.14694 0.19044 1.17453 0.81385 0.76384 0.39876 0.89661 0.90732 0.71964 -0.15090 -0.17565 0.14706 1.17444 0.81409 0.75164 0.51416 0.90388 0.88412 0.80151 0.06972 0.12016 0.16013 1.17459 0.81380 0.79027 0.35103 0.91814 0.85153 0.70597 0.08013 0.05990 0.16689 1.17444 0.81414 0.75118 0.52542 0.88223 0.88758 0.81497 0.06116 0.09768 0.19936 1.17437 0.81395 0.74662 0.59238 0.89867 0.92647 0.80085 0.21605 0.10996 0.24266 1.17463 0.81392 0.80140 0.25236 0.82654 0.87420 0.73441 0.04070 0.15729 0.14879 1.17418 0.81428 0.72348 0.74891 0.87778 0.93903 0.92050 0.14869 0.26274 0.22528 0.51247 0.25709 0.51476 0.23981 0.51184 0.23353 0.51008 0.24496 0.51338 0.26830 0.51001 0.23147 0.51092 0.24689 0.51107 0.27960 0.50587 0.24953 0.50960 0.23149 0.51455 0.26464 0.51440 0.26770 0.51021 0.22728 0.50958 0.24552 0.50456 0.25459 0.50710 0.26062 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 O 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 -0.197256 -0.174182 -0.201004 0.197058 -0.274086 -0.170113 -0.175195 -0.522130 -0.773864 -0.545405 0.504957 -0.193860 0.087745 -0.208171 -0.521974 0.175761 -0.834863 0.230438 0.245430 0.254625 0.244962 0.218325 0.258521 0.242194 0.209331 0.244601 0.258910 0.220813 0.217897 0.262513 0.244900 0.240844 0.232276 0.00000 -2.38218543e+00 2.72112583e+00 -2.46571199e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0549 6.9164 -0.6267 9.2137 -106.3323 -112.5100 -97.7430 10.6942 3.0200 4.7214 -0.8039 -6.9816 7.7855 10.6942 3.0200 4.7214 -95.5956 45.6853 6.3407 -4.7221 26.0710 10.2455 7.1130 0.8217 -6.7638 -5.1739 -2719.0598 -1754.9388 -507.3166 119.4970 59.5811 26.2160 71.0357 5.9780 -13.0270 -667.9443 -495.2084 -372.9975 -9.5018 -13.3359 -12.4341 0 -767.7399718 6.161E-9 2.302E-5 -0.5976878,-5.1906262,5.7883141,7.9508991,2.2452887,3.510219 C01 [X(C14H16O3)] -2.3821854 2.7211258 -0.2465712 @ 0.000039532 0.000061511 -0.000043474 -0.000005195 -0.000022521 0.000004088 -0.000065082 0.000011807 0.000014835 -0.000020590 0.000018259 -0.000010672 0.000004806 -0.000015103 -0.000023003 0.000023854 -0.000012016 0.000015599 -0.000011928 -0.000073298 0.000035185 0.000025096 0.000013435 0.000019959 -0.000003734 0.000014370 -0.000001351 -0.000048824 -0.000030636 -0.000033667 -0.000020002 0.000019728 -0.000003374 0.000007060 -0.000003093 0.000013999 -0.000022908 0.000059770 -0.000031155 0.000026674 -0.000013711 -0.000004947 -0.000007666 0.000000821 0.000008506 0.000005697 -0.000104957 -0.000002330 0.000032518 0.000017950 0.000013092 0.000002678 0.000018782 0.000013980 0.000007458 -0.000010302 -0.000002368 0.000011485 -0.000011952 -0.000006763 -0.000003580 0.000003567 0.000001128 -0.000000400 0.000009029 0.000009140 -0.000010725 -0.000004816 -0.000010254 0.000001787 0.000011483 -0.000008392 0.000000466 0.000000255 -0.000001386 0.000021174 -0.000001092 0.000002449 0.000018488 -0.000009040 0.000005573 0.000009668 -0.000008826 -0.000000822 0.000014285 -0.000007011 0.000018136 -0.000007266 0.000010815 -0.000005400 -0.000013707 0.000020900 -0.000001337 -0.000006279 0.000022173 0.000005774 -0.000004840 0.000013718 0.000009255 216.1479999999999 AuxInfo=1/0/N:17,9,14,12,8,15,10,11,6,5,13,16,7,4,2,3,1/CRV:3.3,4.3,6.3,8.3,11.3,12.3,15.1,16.1/rA:33OO1O1CCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s4;s6;s5;s6;s2s7;s8s12;s11s13;s1s3s10;s11;s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s12;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000190764 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1479999999999 0 1 AuxInfo=1/0/N:17,9,14,12,8,15,10,11,6,5,13,16,7,4,2,3,1/CRV:3.3,4.3,6.3,8.3,11.3,12.3,15.1,16.1/rA:33OO1O1CCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s4;s6;s5;s6;s2s7;s8s12;s11s13;s1s3s10;s11;s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s12;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28286.inp" -scrdir="/scratch/" chk=000190764-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 000190764 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 16 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 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 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 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 (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| 0.000110 0.000026 0.006619 0.001474 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.071127e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1267.5798831135 202 472 202 62 62 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 33 33 33 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 0 216.1479999999999 AuxInfo=1/0/N:17,9,14,12,8,15,10,11,6,5,13,16,7,4,2,3,1/CRV:3.3,4.3,6.3,8.3,11.3,12.3,15.1,16.1/rA:33OO1O1CCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s4;s6;s5;s6;s2s7;s8s12;s11s13;s1s3s10;s11;s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s12;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.748745 0.000000 2.293038 4.905107 0.000000 2.493880 3.740217 4.032617 0.000000 3.853373 4.245761 5.572363 1.566329 0.000000 2.992600 4.981083 3.657333 1.578775 2.615076 0.000000 1.484481 2.456999 3.598829 1.557361 2.536019 2.547797 0.000000 4.570090 4.969353 6.179242 2.617210 1.562530 3.022235 3.199540 0.000000 2.908357 4.083951 4.142223 1.555953 2.541507 2.540732 2.547766 3.949025 0.000000 2.470556 4.946605 2.466808 2.600604 3.881442 1.574076 2.694825 4.099019 3.458829 0.000000 4.271656 3.650803 6.324281 2.568280 1.526556 3.969542 2.922365 2.520713 3.106352 5.031437 0.000000 4.251323 5.935012 4.909739 2.621460 2.868692 1.517932 3.523597 2.511389 3.805403 2.493979 4.355179 0.000000 2.439526 1.262456 4.728527 2.605329 2.983310 3.961739 1.544833 3.784111 3.140074 4.231028 2.508640 4.840666 0.000000 4.840833 5.933401 5.932568 2.992648 2.534790 2.545541 3.759531 1.513141 4.337387 3.552308 3.866619 1.356126 4.784182 0.000000 3.743690 2.398258 5.980493 2.918535 2.527353 4.432524 2.561297 3.414353 3.356592 5.132045 1.370910 5.069062 1.475116 4.718633 0.000000 1.409352 4.149203 1.244195 2.888388 4.389011 2.600001 2.450223 4.943717 3.306498 1.523213 5.186956 3.857050 3.748274 4.773723 4.928319 0.000000 5.766557 4.915534 7.779228 3.905113 2.588893 5.181168 4.432070 3.281758 4.218959 6.403081 1.511003 5.340574 3.899648 4.647314 2.517999 6.651599 0.000000 4.635200 5.197707 6.111510 2.166778 1.109931 2.895959 3.475994 2.150874 2.653599 4.384137 2.153525 3.026458 3.947120 2.777708 3.354164 4.999137 2.676178 0.000000 3.570926 5.683123 3.809662 2.181469 3.195102 1.108174 3.368353 3.832285 2.460523 2.168552 4.532830 2.141686 4.685312 3.281306 5.080575 3.003771 5.612803 3.127132 0.000000 2.116278 2.923048 3.958068 2.198810 2.830587 2.739302 1.112371 2.905203 3.513361 2.672143 3.329536 3.297828 2.150399 3.355104 3.051665 2.782157 4.779404 3.854805 3.763434 0.000000 4.368940 4.454954 6.125517 2.974492 2.207908 3.480970 2.981348 1.109676 4.414068 4.193428 2.723811 3.096025 3.411851 2.170235 3.213292 4.887974 3.634125 3.080217 4.455697 2.401718 0.000000 5.609221 5.704417 7.268709 3.555354 2.191719 4.012923 4.193053 1.106517 4.708571 5.178543 2.766120 3.347689 4.531854 2.156421 3.841972 6.035262 2.986641 2.436709 4.699697 3.927999 1.765761 0.000000 2.581459 4.252626 3.323970 2.214546 3.520606 2.771035 2.821414 4.800843 1.103196 3.239160 4.099974 4.230683 3.550937 5.000182 4.115993 2.749730 5.282658 3.689956 2.533449 3.808753 5.167603 5.659025 0.000000 3.253416 3.649443 4.792366 2.219921 2.803155 3.526452 2.810848 4.322390 1.103246 4.371190 2.781600 4.704437 2.813295 5.020343 2.810290 4.001809 3.783036 2.983913 3.554746 3.856286 4.683068 4.957221 1.777376 0.000000 3.930224 5.137719 4.869643 2.189774 2.772413 2.782438 3.508415 4.150307 1.105739 3.970626 3.505823 3.827575 4.129211 4.381929 4.084751 4.094285 4.320244 2.418280 2.349800 4.357219 4.846058 4.761070 1.786382 1.788913 0.000000 2.794916 4.931294 3.080638 3.047275 4.063182 2.192413 2.793597 3.904609 4.215776 1.108645 5.149664 2.564991 4.269771 3.340663 5.191568 2.136479 6.525611 4.726824 3.051729 2.319977 3.763976 4.980702 4.142940 5.019564 4.792364 0.000000 3.382173 5.986732 2.599424 3.526086 4.773515 2.220212 3.780955 4.934081 4.174666 1.101314 6.020349 2.885888 5.308982 4.122823 6.196429 2.141044 7.335466 5.112944 2.391507 3.753713 5.121237 5.968032 3.811465 5.171773 4.504429 1.780778 0.000000 4.969061 6.897374 5.179851 3.602989 3.946025 2.225779 4.459105 3.510230 4.634456 2.802521 5.446109 1.099530 5.855923 2.128174 6.159080 4.297117 6.382359 3.977392 2.519627 4.184206 4.059652 4.237285 4.906238 5.615693 4.550101 2.870308 2.773372 0.000000 5.859790 6.890552 6.843728 4.090199 3.506853 3.534423 4.791041 2.247448 5.412088 4.404499 4.730501 2.129175 5.767479 1.097821 5.630038 5.721099 5.310814 3.634478 4.185358 4.261475 2.765554 2.469813 6.073581 6.088115 5.378114 4.061235 4.831847 2.451230 0.000000 4.578405 2.614800 6.837986 3.997332 3.534788 5.525062 3.539206 4.336367 4.259507 6.177672 2.154018 6.148469 2.180792 5.720245 1.096695 5.856089 2.755326 4.261868 6.145883 3.987721 4.055620 4.594900 4.973666 3.522798 4.959992 6.207676 7.248809 7.241850 6.573672 0.000000 6.268916 4.929250 8.397041 4.718536 3.536898 6.100966 4.983719 4.176882 4.945793 7.211183 2.179849 6.334662 4.126796 5.617471 2.651927 7.303198 1.102369 3.744722 6.569151 5.337349 4.315317 3.865052 5.949284 4.318557 5.157234 7.290327 8.193909 7.397681 6.261736 2.424952 0.000000 6.127029 5.538453 7.979077 4.106754 2.905275 5.315780 4.911204 3.842837 4.078916 6.661286 2.161438 5.549956 4.504932 5.011914 3.215605 6.912752 1.108294 2.585364 5.530711 5.411340 4.416893 3.557340 5.153724 3.632541 3.934418 6.946002 7.508110 6.532998 5.692309 3.480968 1.790899 0.000000 6.350951 5.643051 8.309237 4.342110 2.829041 5.395546 4.928639 2.997912 4.908404 6.662020 2.175479 5.237715 4.582179 4.320613 3.285952 7.125171 1.107083 2.839584 5.884830 5.061757 3.401584 2.356512 5.990496 4.658699 4.919283 6.669088 7.555154 6.222628 4.782165 3.579912 1.790618 1.772661 0.000000 C14H16O3 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 0 216.1479999999999 AuxInfo=1/0/N:17,9,14,12,8,15,10,11,6,5,13,16,7,4,2,3,1/CRV:3.3,4.3,6.3,8.3,11.3,12.3,15.1,16.1/rA:33OO1O1CCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s5;s4;s6;s5;s6;s2s7;s8s12;s11s13;s1s3s10;s11;s5;s6;s7;s8;s8;s9;s9;s9;s10;s10;s12;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6792407 0.4724607 0.3304095 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= 9045 NPrTT= 46158 LenC2= 8514 LenP2D= 29044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 9.32D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 199 199 199 199 199 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -767.376867747232 -767.479593365763 -0.102725618532 -767.526738192920 -0.047144827157 -767.117772039180 0.408966153740 -767.715375329579 -0.597603290399 -767.737501637592 -0.022126308013 -767.739242627616 -0.001740990024 -767.739355239916 -0.000112612301 -767.739392361111 -0.000037121194 -767.739399835943 -0.000007474833 -767.739954367099 -0.000554531156 -767.739955252335 -0.000000885235 -767.739954956096 0.000000296238 -767.739955410555 -0.000000454458 -767.739955451068 -0.000000040513 -767.739955454260 -0.000000003192 -767.739955454663 -0.000000000403 -767.739955454701 -0.000000000038 -767.739955454726 -0.000000000025 -767.739955455 19 7.639763846762e+02 -4.324528079066e+03 1.525231855821e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 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= 20503 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389090. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.68D-15 1.00D-09 XBig12= 2.85D+02 8.92D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.68D-15 1.00D-09 XBig12= 1.16D+02 2.35D+00. 99 vectors produced by pass 2 Test12= 8.68D-15 1.00D-09 XBig12= 2.95D-01 4.47D-02. 99 vectors produced by pass 3 Test12= 8.68D-15 1.00D-09 XBig12= 1.62D-04 9.64D-04. 62 vectors produced by pass 4 Test12= 8.68D-15 1.00D-09 XBig12= 2.30D-08 1.23D-05. 6 vectors produced by pass 5 Test12= 8.68D-15 1.00D-09 XBig12= 3.02D-12 1.55D-07. 2 vectors produced by pass 6 Test12= 8.68D-15 1.00D-09 XBig12= 1.36D-15 4.24D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 466 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.447 7.846 158.413 -3.189 3.128 110.960 327.088 48.015 311.818 -12.855 30.381 204.264 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2612.100S 2017-10-18T02:18:10.000+02:00 -18.80446 -18.75755 -18.75731 -10.02974 -9.99370 -9.97836 -9.95354 -9.94761 -9.93936 -9.93804 -9.92969 -9.92777 -9.92235 -9.92085 -9.91962 -9.91864 -9.89826 -1.00593 -0.95382 -0.93426 -0.81197 -0.76571 -0.73406 -0.71821 -0.68790 -0.66528 -0.64963 -0.62175 -0.58505 -0.56428 -0.54275 -0.50833 -0.49129 -0.47752 -0.46608 -0.45428 -0.44183 -0.42473 -0.42096 -0.41189 -0.40269 -0.39312 -0.38564 -0.37465 -0.37346 -0.36529 -0.35908 -0.35724 -0.35235 -0.34653 -0.34191 -0.33752 -0.32863 -0.31987 -0.30310 -0.29427 -0.28373 -0.25145 -0.24478 -0.24086 -0.22051 -0.20326 -0.10373 -0.04957 -0.03902 -0.00290 0.04138 0.06036 0.06876 0.07603 0.08283 0.08946 0.09518 0.10462 0.10781 0.11631 0.11773 0.12342 0.13023 0.13773 0.13941 0.14783 0.15035 0.15630 0.16135 0.16807 0.17811 0.17859 0.18220 0.18455 0.19939 0.20593 0.21680 0.22416 0.23652 0.23974 0.24683 0.25005 0.25931 0.26482 0.27908 0.28423 0.29413 0.29857 0.30559 0.31211 0.31549 0.32221 0.32686 0.35044 0.36137 0.36909 0.38480 0.38607 0.39848 0.40046 0.40612 0.41645 0.42204 0.42732 0.43284 0.44094 0.45512 0.45980 0.46794 0.47637 0.48425 0.50483 0.51476 0.52425 0.53447 0.55029 0.55352 0.55768 0.57003 0.59099 0.61124 0.63952 0.64714 0.65003 0.67882 0.72573 0.73596 0.74315 0.77526 0.79832 0.81351 0.83279 0.85052 0.86213 0.86856 0.88732 0.90266 0.91843 0.92695 0.92899 0.94806 0.95314 0.98174 0.99673 1.01590 1.03981 1.05062 1.06018 1.07206 1.08593 1.09970 1.12594 1.13800 1.16535 1.17744 1.18577 1.19375 1.21639 1.25294 1.27132 1.31072 1.32911 1.35309 1.37362 1.47185 1.57425 1.67442 1.69631 1.81320 22.32716 22.44715 22.45689 22.52618 22.56055 22.58019 22.60788 22.62311 22.63223 22.66288 22.68215 22.69710 22.72010 22.72327 41.52353 41.55135 41.55869 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 O 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 -0.197264 -0.174183 -0.201007 0.197138 -0.274084 -0.170097 -0.175232 -0.522136 -0.773877 -0.545424 0.504969 -0.193843 0.087738 -0.208181 -0.521986 0.175768 -0.834865 0.230436 0.245422 0.254629 0.244963 0.218325 0.258516 0.242190 0.209330 0.244603 0.258910 0.220808 0.217896 0.262517 0.244899 0.240844 0.232276 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 O O O C C C C C C C C C C C C C C -0.197264 -0.174183 -0.201007 0.197138 -0.043648 0.075325 0.079398 -0.058848 -0.063841 -0.041911 0.504969 0.026965 0.087738 0.009715 -0.259469 0.175768 -0.116846 0.00000 2.39526166e+00 2.70784765e+00 2.65093493e-01 1.81446806e+02 7.84575594e+00 1.58413238e+02 -3.18860630e+00 3.12774249e+00 1.10960146e+02 -4.2008 -0.0003 0.0003 0.0007 11.6834 20.5818 38.5733 101.1131 109.6873 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.1817 101.1062 109.6801 120.4572 140.9273 170.8992 201.8839 220.0838 225.9148 242.2215 269.8297 278.5303 310.4470 369.6418 374.8060 391.6156 421.6153 458.3293 469.4937 491.3775 532.7474 547.4185 563.8384 585.4875 597.1942 626.5734 705.8906 712.2301 750.2467 763.1066 825.7936 838.1651 883.6981 898.7685 932.8031 946.0336 964.3463 965.2356 975.9847 980.2977 996.0607 1013.4779 1018.7298 1035.5789 1049.9919 1063.9433 1098.9054 1118.0902 1138.0850 1155.1704 1169.2662 1195.8643 1214.5159 1222.0063 1235.6602 1260.8669 1271.0969 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