Gaussian 09 GINC-KIMIK2073 CBGUSER 000271469 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 252.13549999999987 0 1 AuxInfo=1/0/N:15,18,19,13,10,9,8,11,12,14,16,17,7,5,6,3,4,1,2/E:(2,3)(8,9)(11,12)(14,15)(16,17)(18,19)/CRV:11.3,12.3,14.1,15.1/rA:41OOOOO1O1CCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s7;s8;s1;s2s11;s9;s10;s13;s3s5s14;s4s6s14;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18777.inp" -scrdir="/scratch/" chk=000271469.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271469 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 4 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 18 18 18 19 19 19 7 11 7 12 16 18 17 19 16 17 8 9 10 20 21 13 22 23 14 24 25 12 26 27 28 29 15 30 31 16 17 32 33 34 35 36 37 38 39 40 41 1.4473 1.4498 1.4489 1.4487 1.3767 1.4541 1.3773 1.4536 1.2043 1.2046 1.5368 1.5261 1.5286 1.106 1.1148 1.5327 1.1063 1.1112 1.5402 1.1087 1.1165 1.5368 1.1017 1.1011 1.0994 1.1068 1.5258 1.1114 1.1075 1.5177 1.52 1.131 1.0956 1.096 1.0965 1.0953 1.095 1.0942 1.0954 1.0944 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 16 17 1 1 1 2 2 8 7 7 7 10 10 20 7 7 7 13 13 22 8 8 8 14 14 24 1 1 1 12 12 26 2 2 2 11 11 28 9 9 9 15 15 30 10 10 10 16 16 17 13 13 13 33 33 34 3 3 5 4 4 6 3 3 3 36 36 37 4 4 4 39 39 40 1 2 3 4 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 11 12 18 19 2 8 9 8 9 9 10 20 21 20 21 21 13 22 23 22 23 23 14 24 25 24 25 25 12 26 27 26 27 27 11 28 29 28 29 29 15 30 31 30 31 31 16 17 32 17 32 32 33 34 35 34 35 35 5 14 14 6 14 14 36 37 38 37 38 38 39 40 41 40 41 41 109.2941 108.3611 116.6272 116.9172 104.5304 108.4771 109.0828 110.2706 106.6991 117.0581 111.6455 109.8143 108.279 111.6192 110.4558 104.7569 112.0809 109.496 108.3343 111.0679 109.9745 105.6512 113.4762 110.3027 109.1934 108.9198 108.5571 106.1152 105.3058 106.9283 104.8908 113.7356 114.3633 110.773 104.5007 104.6566 107.5318 114.8199 113.1936 111.2544 111.5892 109.0487 110.1462 110.0921 109.9146 105.8884 110.4105 111.5361 108.2063 110.6034 108.0516 107.9038 111.8036 111.0592 111.565 107.5102 107.3983 107.2726 122.6161 107.2973 130.0862 122.2373 106.982 130.7525 102.483 109.8643 109.2915 112.0024 112.0405 110.8245 102.4904 109.8387 109.2213 112.0715 111.9237 110.9462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 7 12 12 12 7 7 7 18 18 16 16 16 19 19 17 17 17 1 1 1 2 2 2 9 9 9 1 1 1 2 2 2 8 8 8 7 7 7 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 1 1 1 26 26 26 27 27 27 9 9 9 30 30 30 31 31 31 10 10 17 17 32 32 10 10 16 16 32 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 7 7 7 11 11 11 7 7 7 12 12 12 16 16 18 18 18 17 17 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 2 8 9 12 26 27 1 8 9 11 28 29 5 14 36 37 38 6 14 39 40 41 10 20 21 10 20 21 10 20 21 13 22 23 13 22 23 13 22 23 14 24 25 14 24 25 14 24 25 15 30 31 15 30 31 15 30 31 16 17 32 16 17 32 16 17 32 2 28 29 2 28 29 2 28 29 33 34 35 33 34 35 33 34 35 3 5 3 5 3 5 4 6 4 6 4 6 23.9597 -93.6832 137.7735 -9.9269 111.3731 -130.9461 -29.334 87.0725 -144.8245 23.0604 144.1116 -97.4914 -1.2139 178.5897 174.6966 55.4889 -66.3104 -3.2467 178.493 176.2436 56.9637 -64.925 160.271 -75.3741 38.4637 46.3544 170.7094 -75.4529 -75.8283 48.5267 162.3645 56.7177 -179.5617 -64.8017 169.1104 -67.1689 47.5911 -66.8748 56.8458 171.6058 -151.9489 85.5303 -30.7117 84.7142 -37.8066 -154.0487 -31.4064 -153.9273 89.8307 -176.5889 -54.7534 61.0427 60.5756 -177.589 -61.7929 -56.0159 65.8195 -178.3844 -55.2819 68.1192 -173.3449 68.0005 -168.5984 -50.0625 -176.8752 -53.4741 65.0618 -7.9254 -121.9771 108.7747 -124.6766 121.2717 -7.9765 106.6826 -7.3691 -136.6174 -59.8702 -179.9554 60.4211 178.8989 58.8136 -60.8098 62.6311 -57.4541 -177.0775 -89.7052 90.0785 146.3542 -33.862 28.4526 -151.7636 152.8155 -25.2419 -83.893 98.0496 34.099 -143.9584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 224 246 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 11155 LenP2D= 35210. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.59D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00001 0.00123 0.00181 0.00273 0.00337 0.00425 0.00436 0.00455 0.00529 0.00634 0.00907 0.01858 0.01982 0.02002 0.03428 0.03582 0.03623 0.03827 0.03903 0.04121 0.04315 0.04495 0.04661 0.04799 0.04863 0.04886 0.04966 0.04990 0.05386 0.05473 0.05506 0.05567 0.06012 0.06836 0.08213 0.08366 0.08522 0.08676 0.08870 0.09984 0.10164 0.10202 0.10581 0.10647 0.11095 0.11345 0.11794 0.12062 0.12141 0.12260 0.12386 0.12711 0.14746 0.15839 0.15977 0.15989 0.16006 0.16012 0.16017 0.16035 0.16077 0.16483 0.17622 0.19690 0.20441 0.21578 0.21886 0.22366 0.22515 0.23630 0.24186 0.24488 0.25019 0.25093 0.26843 0.27099 0.27740 0.29074 0.29315 0.29525 0.29857 0.30313 0.30700 0.30748 0.31667 0.32014 0.32374 0.32452 0.32493 0.32715 0.32859 0.32897 0.32992 0.33186 0.33478 0.33601 0.33728 0.33876 0.34098 0.34128 0.34168 0.34194 0.34250 0.34253 0.34277 0.34374 0.34444 0.35377 0.36405 0.36686 0.37797 0.39583 0.39918 0.48626 0.50089 0.91931 0.99658 RFO step: Lambda=-7.32728824D-08. 1 2 3 0.00135325 0.00000148 0.00000000 0.00003596 0.00003595 0.00003595 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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 2.81986 2.80746 2.79141 2.79584 2.63782 2.80616 2.62946 2.80398 2.36095 2.36316 2.92153 2.89730 2.91764 2.08884 2.08466 2.91960 2.09281 2.08939 2.94130 2.08919 2.08944 2.93223 2.08776 2.08825 2.08049 2.09045 2.91694 2.09076 2.09506 2.89525 2.89519 2.08926 2.09157 2.08913 2.09029 2.07616 2.08385 2.08403 2.07591 2.08413 2.08356 1.88056 1.83499 2.01629 2.02327 1.83034 1.88707 1.90192 1.93413 1.87003 2.02999 1.96385 1.89119 1.88801 1.94309 1.91307 1.86096 1.99356 1.89642 1.86252 1.92403 1.91556 1.86669 1.99163 1.93013 1.89326 1.87914 1.88527 1.88102 1.83509 1.90517 1.88155 1.96464 1.95815 1.91528 1.80195 1.86406 1.92532 1.98229 1.96419 1.91975 1.95193 1.89874 1.92100 1.91926 1.90634 1.86454 1.93826 1.96728 1.89822 1.91437 1.86713 1.87469 1.94068 1.94420 1.93523 1.88181 1.87785 1.88132 2.15383 1.91271 2.21580 2.15052 1.91204 2.22043 1.82800 1.92037 1.92443 1.94088 1.94339 1.90586 1.82819 1.92415 1.91751 1.94224 1.94049 1.91007 0.35115 -1.71323 2.34858 0.03994 2.15159 -2.05206 -0.62239 1.40984 -2.64203 0.63775 2.73250 -1.46478 -0.01276 3.08751 -3.08570 1.11005 -0.99322 -0.07395 3.08792 -3.13988 1.05221 -1.05426 3.01949 -1.10756 0.90355 1.02260 -3.10445 -1.09334 -1.11841 1.03773 3.04884 1.11862 -3.00868 -1.00143 3.09011 -1.03720 0.97006 -1.01890 1.13697 -3.13895 -2.88714 1.27452 -0.78482 1.26909 -0.85244 -2.91178 -0.78557 -2.90710 1.31674 -3.03377 -0.91037 1.12705 1.10850 -3.05129 -1.01387 -0.94324 1.18015 -3.06561 -0.93275 1.22337 -2.98290 1.21670 -2.91037 -0.83345 -3.03953 -0.88341 1.19351 -0.41312 -2.42480 1.66267 -2.48529 1.78622 -0.40950 1.62727 -0.38441 -2.58013 -1.03429 -3.13380 1.05419 3.13736 1.03785 -1.05734 1.09650 -1.00300 -3.09820 -1.34708 1.75134 2.75001 -0.43476 0.72192 -2.46285 2.93064 -0.18964 -1.18324 1.97967 0.84007 -2.28021 0.00005 -0.00002 -0.00004 0.00001 -0.00004 0.00002 0.00000 -0.00002 0.00004 -0.00002 0.00001 0.00002 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 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00002 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00003 0.00003 0.00002 -0.00002 -0.00001 0.00001 0.00000 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-0.00002 -0.00011 0.00015 0.00013 0.00003 -0.00704 -0.00686 -0.00727 -0.00619 -0.00601 -0.00642 -0.00639 -0.00621 -0.00662 -0.00024 -0.00025 -0.00025 -0.00018 -0.00020 -0.00020 -0.00020 -0.00021 -0.00022 0.00065 0.00086 0.00056 0.00078 0.00081 0.00103 -0.00129 -0.00130 -0.00124 -0.00124 -0.00136 -0.00137 -0.00003 0.00005 -0.00011 0.00008 -0.00025 0.00014 0.00018 0.00008 0.00008 -0.00010 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00005 0.00001 0.00001 0.00015 0.00002 -0.00003 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00018 -0.00016 -0.00001 -0.00011 -0.00013 0.00015 -0.00010 0.00002 0.00003 0.00001 0.00001 -0.00004 0.00006 0.00001 0.00004 -0.00008 0.00009 -0.00001 -0.00006 -0.00002 -0.00002 0.00001 0.00008 -0.00006 0.00000 0.00003 0.00001 -0.00007 0.00010 0.00019 -0.00018 -0.00021 0.00022 -0.00010 0.00017 -0.00006 -0.00010 -0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00006 -0.00003 -0.00002 0.00002 0.00012 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00007 0.00013 -0.00020 -0.00002 -0.00007 0.00009 -0.00007 -0.00009 -0.00007 0.00007 0.00008 0.00007 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00005 0.00238 0.00235 0.00231 -0.00257 -0.00266 -0.00278 -0.00118 -0.00106 -0.00101 -0.00042 -0.00038 -0.00050 -0.00004 -0.00013 -0.00008 -0.00009 -0.00007 0.00006 0.00007 0.00037 0.00041 0.00036 -0.00015 -0.00016 -0.00025 -0.00009 -0.00010 -0.00019 -0.00016 -0.00017 -0.00026 0.00003 0.00007 0.00004 -0.00015 -0.00011 -0.00014 -0.00009 -0.00005 -0.00008 0.00030 0.00025 0.00037 0.00034 0.00029 0.00041 0.00041 0.00036 0.00048 -0.00011 -0.00011 -0.00012 -0.00015 -0.00015 -0.00016 -0.00014 -0.00014 -0.00015 0.00004 0.00001 -0.00006 0.00005 0.00001 -0.00005 -0.00002 -0.00006 -0.00012 0.00182 0.00180 0.00181 0.00164 0.00162 0.00164 0.00177 0.00175 0.00177 -0.00011 -0.00011 -0.00011 -0.00010 -0.00010 -0.00010 -0.00009 -0.00009 -0.00009 -0.00129 -0.00138 -0.00123 -0.00131 -0.00128 -0.00136 0.00039 0.00040 0.00030 0.00032 0.00045 0.00046 2.81983 2.80751 2.79131 2.79593 2.63757 2.80631 2.62963 2.80405 2.36103 2.36306 2.92153 2.89732 2.91764 2.08884 2.08467 2.91957 2.09282 2.08939 2.94136 2.08920 2.08945 2.93238 2.08778 2.08823 2.08049 2.09043 2.91693 2.09076 2.09507 2.89525 2.89520 2.08924 2.09158 2.08913 2.09029 2.07614 2.08384 2.08402 2.07591 2.08413 2.08355 1.88038 1.83483 2.01629 2.02316 1.83021 1.88722 1.90181 1.93415 1.87006 2.03000 1.96385 1.89115 1.88807 1.94310 1.91312 1.86088 1.99364 1.89641 1.86246 1.92401 1.91555 1.86670 1.99171 1.93008 1.89327 1.87917 1.88528 1.88095 1.83519 1.90535 1.88136 1.96443 1.95837 1.91518 1.80211 1.86399 1.92522 1.98228 1.96422 1.91974 1.95192 1.89875 1.92102 1.91927 1.90634 1.86453 1.93819 1.96725 1.89820 1.91439 1.86725 1.87466 1.94068 1.94419 1.93524 1.88181 1.87785 1.88132 2.15390 1.91284 2.21560 2.15050 1.91196 2.22052 1.82793 1.92028 1.92436 1.94096 1.94346 1.90593 1.82816 1.92413 1.91750 1.94223 1.94050 1.91012 0.35353 -1.71088 2.35089 0.03737 2.14893 -2.05485 -0.62356 1.40878 -2.64304 0.63733 2.73212 -1.46528 -0.01280 3.08738 -3.08578 1.10996 -0.99329 -0.07390 3.08799 -3.13952 1.05262 -1.05390 3.01934 -1.10772 0.90330 1.02251 -3.10455 -1.09353 -1.11857 1.03756 3.04858 1.11866 -3.00862 -1.00138 3.08996 -1.03731 0.96992 -1.01899 1.13692 -3.13903 -2.88683 1.27477 -0.78445 1.26944 -0.85215 -2.91137 -0.78516 -2.90674 1.31722 -3.03388 -0.91049 1.12693 1.10835 -3.05145 -1.01403 -0.94338 1.18001 -3.06576 -0.93270 1.22337 -2.98295 1.21675 -2.91036 -0.83350 -3.03955 -0.88347 1.19339 -0.41130 -2.42300 1.66448 -2.48364 1.78785 -0.40786 1.62904 -0.38265 -2.57836 -1.03440 -3.13390 1.05409 3.13725 1.03775 -1.05745 1.09641 -1.00309 -3.09829 -1.34837 1.74996 2.74878 -0.43607 0.72064 -2.46421 2.93103 -0.18924 -1.18293 1.97999 0.84052 -2.27975 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000011 0.009178 0.001353 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.833861e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 4 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 18 18 18 19 19 19 7 11 7 12 16 18 17 19 16 17 8 9 10 20 21 13 22 23 14 24 25 12 26 27 28 29 15 30 31 16 17 32 33 34 35 36 37 38 39 40 41 1.4922 1.4856 1.4772 1.4795 1.3959 1.485 1.3914 1.4838 1.2494 1.2505 1.546 1.5332 1.5439 1.1054 1.1032 1.545 1.1075 1.1057 1.5565 1.1056 1.1057 1.5517 1.1048 1.1051 1.1009 1.1062 1.5436 1.1064 1.1087 1.5321 1.5321 1.1056 1.1068 1.1055 1.1061 1.0987 1.1027 1.1028 1.0985 1.1029 1.1026 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 16 17 1 1 1 2 2 8 7 7 7 10 10 20 7 7 7 13 13 22 8 8 8 14 14 24 1 1 1 12 12 26 2 2 2 11 11 28 9 9 9 15 15 30 10 10 10 16 16 17 13 13 13 33 33 34 3 3 5 4 4 6 3 3 3 36 36 37 4 4 4 39 39 40 1 2 3 4 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 11 12 18 19 2 8 9 8 9 9 10 20 21 20 21 21 13 22 23 22 23 23 14 24 25 24 25 25 12 26 27 26 27 27 11 28 29 28 29 29 15 30 31 30 31 31 16 17 32 17 32 32 33 34 35 34 35 35 5 14 14 6 14 14 36 37 38 37 38 38 39 40 41 40 41 41 107.7481 105.1372 115.5251 115.9248 104.8706 108.1209 108.9719 110.8173 107.1446 116.31 112.5202 108.3575 108.1751 111.3309 109.6109 106.6253 114.2224 108.6567 106.7146 110.2388 109.7536 106.9534 114.1121 110.5886 108.4761 107.667 108.0177 107.7747 105.1426 109.1582 107.8048 112.5654 112.1938 109.7376 103.2439 106.8025 110.3129 113.577 112.5397 109.9938 111.8376 108.79 110.0649 109.9655 109.2251 106.8305 111.054 112.7168 108.76 109.6852 106.9786 107.4115 111.1926 111.3943 110.8804 107.8199 107.5931 107.7919 123.4056 109.5902 126.956 123.2156 109.5517 127.221 104.7369 110.0294 110.2617 111.2043 111.3478 109.198 104.7477 110.2457 109.8651 111.2822 111.1818 109.439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 7 7 7 12 12 12 7 7 7 18 18 16 16 16 19 19 17 17 17 1 1 1 2 2 2 9 9 9 1 1 1 2 2 2 8 8 8 7 7 7 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 1 1 1 26 26 26 27 27 27 9 9 9 30 30 30 31 31 31 10 10 17 17 32 32 10 10 16 16 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 7 7 7 11 11 11 7 7 7 12 12 12 16 16 18 18 18 17 17 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 2 8 9 12 26 27 1 8 9 11 28 29 5 14 36 37 38 6 14 39 40 41 10 20 21 10 20 21 10 20 21 13 22 23 13 22 23 13 22 23 14 24 25 14 24 25 14 24 25 15 30 31 15 30 31 15 30 31 16 17 32 16 17 32 16 17 32 2 28 29 2 28 29 2 28 29 33 34 35 33 34 35 33 34 35 3 5 3 5 3 5 4 6 4 6 4 20.1197 -98.1609 134.5635 2.2883 123.2769 -117.5746 -35.6602 80.7781 -151.3771 36.5406 156.5608 -83.9256 -0.731 176.9012 -176.7975 63.6011 -56.9073 -4.2372 176.9249 -179.9021 60.2874 -60.4047 173.0038 -63.4587 51.7694 58.5907 -177.8719 -62.6437 -64.0801 59.4574 174.6855 64.0924 -172.3848 -57.3776 177.05 -59.4272 55.5801 -58.3789 65.1439 -179.8488 -165.4207 73.0247 -44.9669 72.7135 -48.8411 -166.8326 -45.01 -166.5646 75.4439 -173.8221 -52.1605 64.5752 63.5123 -174.8261 -58.0904 -54.0436 67.6179 -175.6464 -53.4424 70.0937 -170.9073 69.7119 -166.752 -47.753 -174.152 -50.6159 68.3831 -23.6703 -138.9306 95.2638 -142.3965 102.3431 -23.4624 93.2355 -22.0248 -147.8304 -59.2605 -179.5533 60.4007 179.7573 59.4646 -60.5814 62.8249 -57.4678 -177.5138 -77.1821 100.3443 157.5638 -24.9098 41.3627 -141.1108 167.9136 -10.8655 -67.7944 113.4265 48.1327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.13549999999987 AuxInfo=1/0/N:15,18,19,13,10,9,8,11,12,14,16,17,7,5,6,3,4,1,2/E:(2,3)(8,9)(11,12)(14,15)(16,17)(18,19)/CRV:11.3,12.3,14.1,15.1/rA:41OOOOO1O1CCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s7;s8;s1;s2s11;s9;s10;s13;s3s5s14;s4s6s14;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.290437 0.000000 6.254960 5.924929 0.000000 6.319093 5.356291 3.887307 0.000000 5.237190 5.486272 2.265570 3.543288 0.000000 4.329787 3.623474 4.596187 2.262347 3.516890 0.000000 1.447306 1.448859 5.312690 5.585905 4.768905 3.895087 0.000000 2.422009 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4.292027 10.126944 10.863459 10.785156 8.025759 7.036739 7.573351 1.817295 0.000000 7.168879 6.651759 5.674266 2.128185 4.061228 2.753428 6.709091 5.485294 8.000470 5.238511 6.935058 6.217702 8.602936 4.111539 10.039667 4.408460 2.728487 6.502267 1.102572 5.919959 4.688651 7.987919 8.787030 6.177070 5.351426 6.549499 7.975345 6.818998 5.135896 8.728805 8.067418 4.561456 10.134004 10.581018 10.678625 7.466349 6.211383 6.712930 1.815957 1.800380 0.000000 0.4358811 0.2452902 0.1759672 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= 231 231 231 231 231 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 11151 LenP2D= 35111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.51D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 229 229 229 229 230 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -958.272547215805 -958.410554852417 -0.138007636612 -958.513876172776 -0.103321320360 -957.814495255166 0.699380917611 -958.637279998208 -0.822784743043 -958.684060600830 -0.046780602622 -958.700914435691 -0.016853834860 -958.701446459323 -0.000532023632 -958.701453982876 -0.000007523553 -958.701458713361 -0.000004730485 -958.701611787236 -0.000153073875 -958.701612139485 -0.000000352248 -958.701612040900 0.000000098584 -958.701612170904 -0.000000130004 -958.701612175901 -0.000000004997 -958.701612176206 -0.000000000306 -958.701612176234 -0.000000000028 -958.701612176217 0.000000000017 -958.701612176 18 9.552839634174e+02 -5.440768069092e+03 1.928592652429e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 402653184 MDV= 24466217 LenX= 24466217 LenY= 24411020 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.68483444e-01 -2.30621876e-01 5.04876719e-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 34 35 36 37 38 39 40 41 8 8 8 8 8 8 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 0.011976659 0.020382441 -0.011435765 0.006349738 0.003169496 0.022023492 0.000592098 0.002473802 0.018818761 -0.012718960 0.009224869 0.008551661 -0.000386534 -0.008868024 -0.070622898 0.049728858 -0.033500319 -0.035189646 -0.002568663 0.004197088 0.004525581 -0.003677435 -0.000695561 -0.010556010 0.001541810 0.001065827 0.001036563 0.004872203 0.002924580 0.011708002 0.003034802 -0.003533360 -0.012442080 -0.007718606 -0.014865480 0.005235920 -0.000351002 -0.000076327 -0.006040088 0.001205749 -0.000978279 0.016644653 0.001344846 0.004585006 -0.001668310 -0.000476484 -0.001010795 0.060376698 -0.041278889 0.032683433 0.032816819 -0.003112795 0.004730294 0.004126003 -0.006701367 -0.002439589 0.002097486 0.001038105 0.000330136 0.001155281 0.003842899 0.002766250 0.006012385 -0.002325173 0.000913732 0.000041549 -0.003291832 -0.000842731 -0.003060439 -0.001947497 -0.001112010 -0.000535700 -0.003306501 0.003124024 -0.005307469 -0.000197767 -0.008184121 -0.000698012 0.000193388 -0.006658393 -0.001122966 0.000586150 -0.005026285 -0.003764698 0.003645596 -0.003787256 -0.005314406 -0.001110980 -0.000033102 0.003514318 -0.000341883 0.001180246 0.000693828 0.005551200 -0.001219056 -0.016920918 -0.003093021 0.001644890 0.006454009 0.000578050 0.005668659 -0.003402353 0.005671424 -0.002915744 0.000891902 -0.003404964 0.005427287 -0.002487052 -0.003939069 0.000831141 -0.004467436 0.000437362 0.005213449 -0.005078747 -0.002211921 -0.006381537 -0.001441654 0.002531733 -0.006069053 -0.000073654 -0.000561325 -0.004339627 -0.005094610 0.070622898 0.013274263 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -958.721502929368 -958.721778884169 -0.000275954801 -958.721778921213 -0.000000037045 -958.721779753211 -0.000000831998 -958.721959928480 -0.000180175269 -958.721955769352 0.000004159127 -958.721960596471 -0.000004827119 -958.721960649838 -0.000000053367 -958.721960683288 -0.000000033449 -958.721960686733 -0.000000003446 -958.721960686831 -0.000000000097 -958.721960686839 -0.000000000008 -958.721960687 12 9.542346819988e+02 -5.395399929487e+03 1.906604810743e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 402653184 MDV= 24466217 LenX= 24466217 LenY= 24411020 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816494 -18.815215 -18.771111 -18.769463 -18.761661 -18.753959 -10.038908 -10.038844 -9.990050 -9.956726 -9.954829 -9.942210 -9.941067 -9.939682 -9.906049 -9.887614 -9.885446 -9.884764 -9.876921 -1.020486 -1.014584 -0.970503 -0.940052 -0.939696 -0.882489 -0.756305 -0.726831 -0.687126 -0.673342 -0.669460 -0.637372 -0.613922 -0.573416 -0.556901 -0.538436 -0.529304 -0.498602 -0.490369 -0.468857 -0.453178 -0.445420 -0.437160 -0.426150 -0.419827 -0.416813 -0.411360 -0.409612 -0.400292 -0.397215 -0.385263 -0.381538 -0.373343 -0.364707 -0.357085 -0.348590 -0.347784 -0.340260 -0.327338 -0.322600 -0.316848 -0.312222 -0.307866 -0.302510 -0.292069 -0.287237 -0.284940 -0.271569 -0.267587 -0.264208 -0.262451 -0.236798 -0.235271 -0.208625 -0.196851 -0.059956 -0.052113 0.030189 0.040658 0.044038 0.068827 0.079601 0.085231 0.091244 0.094439 0.104958 0.113644 0.115914 0.121248 0.127557 0.141158 0.146744 0.149841 0.153820 0.156856 0.158673 0.163937 0.166716 0.167746 0.169099 0.174633 0.176164 0.179234 0.180630 0.188376 0.192770 0.196200 0.208764 0.211889 0.221902 0.223542 0.225502 0.233175 0.233970 0.243224 0.245532 0.250472 0.253923 0.257456 0.262914 0.273333 0.281370 0.286188 0.292097 0.303123 0.308885 0.313803 0.319116 0.322541 0.332400 0.334981 0.338725 0.349166 0.357427 0.377393 0.382561 0.386095 0.395597 0.401647 0.405250 0.414256 0.426264 0.439271 0.453991 0.474397 0.480017 0.485327 0.499822 0.505872 0.514948 0.525708 0.547359 0.557854 0.573701 0.593245 0.629242 0.637030 0.648039 0.659338 0.703139 0.710192 0.730613 0.750013 0.771094 0.790528 0.792580 0.829280 0.834829 0.844034 0.852243 0.865338 0.872872 0.880875 0.897152 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50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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-0.000012648 -0.000013167 -0.000040162 -0.000022340 0.000009149 0.000003162 0.000026801 0.000014956 0.000094686 0.000010810 -0.000007251 -0.000034524 0.000000685 0.000013501 0.000002301 -0.000007430 -0.000006166 0.000030804 0.000010382 0.000021846 0.000011979 0.000053584 -0.000041375 0.000006359 0.000002094 -0.000010109 0.000002212 0.000015223 0.000016214 -0.000029967 0.000001018 -0.000002225 0.000001000 0.000029576 0.000049250 0.000068567 0.000007792 -0.000009211 0.000001083 0.000011394 0.000026674 -0.000020543 0.000008538 0.000035337 0.000015601 -0.000002844 0.000008723 0.000005498 -0.000005972 -0.000000094 0.000011780 0.000003070 -0.000007297 0.000003543 0.000006004 0.000002899 0.000010602 -0.000002298 0.000001382 -0.000007334 0.000000179 0.000004429 -0.000000572 -0.000011337 0.000021732 -0.000000515 -0.000000983 -0.000024800 0.000009497 0.000015332 0.000006605 0.000006677 0.000002208 0.000014840 -0.000010600 0.000001503 -0.000002815 0.000000430 0.000003520 0.000001872 0.000002233 -0.000015690 -0.000007238 0.000004402 0.000002870 -0.000000134 0.000000278 0.000004029 -0.000002142 0.000002268 0.000001190 -0.000004171 0.000003009 0.000002094 0.000003316 -0.000002833 0.000001445 0.000001788 0.000006464 -0.000001680 -0.000001216 0.000000159 -0.000005742 -0.000002184 -0.000004780 -0.000005739 -0.000000093 -0.000005394 -0.000007336 0.000001119 -0.000003901 252.13549999999987 AuxInfo=1/0/N:15,18,19,13,10,9,8,11,12,14,16,17,7,5,6,3,4,1,2/E:(2,3)(8,9)(11,12)(14,15)(16,17)(18,19)/CRV:11.3,12.3,14.1,15.1/rA:41OOOOO1O1CCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s7;s8;s1;s2s11;s9;s10;s13;s3s5s14;s4s6s14;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000271469 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C13H22O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 252.13549999999987 0 1 AuxInfo=1/0/N:15,18,19,13,10,9,8,11,12,14,16,17,7,5,6,3,4,1,2/E:(2,3)(8,9)(11,12)(14,15)(16,17)(18,19)/CRV:11.3,12.3,14.1,15.1/rA:41OOOOO1O1CCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s7;s8;s1;s2s11;s9;s10;s13;s3s5s14;s4s6s14;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29280.inp" -scrdir="/scratch/" chk=000271469-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000271469 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000285 0.000065 0.151310 0.026998 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.135279e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1575.8384879294 234 544 234 74 74 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.13549999999987 AuxInfo=1/0/N:15,18,19,13,10,9,8,11,12,14,16,17,7,5,6,3,4,1,2/E:(2,3)(8,9)(11,12)(14,15)(16,17)(18,19)/CRV:11.3,12.3,14.1,15.1/rA:41OOOOO1O1CCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s7;s8;s1;s2s11;s9;s10;s13;s3s5s14;s4s6s14;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.353722 0.000000 6.026846 5.968975 0.000000 6.695167 5.894594 4.003193 0.000000 5.435749 5.752722 2.330166 3.189759 0.000000 4.840248 3.935169 4.729169 2.325151 3.637580 0.000000 1.492203 1.477151 5.097120 5.853960 4.934122 4.158075 0.000000 2.460052 2.489040 3.747722 4.523573 3.406910 3.167474 1.546009 0.000000 2.462701 2.422367 5.368677 6.873354 5.782554 5.443733 1.533188 2.615720 0.000000 3.850735 2.995984 3.088966 3.770411 3.421485 2.931627 2.569509 1.543949 3.185014 0.000000 1.485643 2.376647 6.968061 6.803523 6.069259 4.656825 2.405277 3.261335 3.599187 4.512212 0.000000 2.412295 1.479496 6.667305 5.950781 5.923218 3.708663 2.347819 3.047729 3.636021 3.840930 1.551669 0.000000 3.045189 3.837038 5.138266 7.438974 5.707104 6.293697 2.584832 3.161308 1.544987 3.847937 4.468198 4.861936 0.000000 5.034560 4.324466 2.393726 2.389604 2.491950 2.495771 3.958350 2.601888 4.698799 1.556469 5.557002 4.854740 5.159621 0.000000 4.394126 4.972739 6.118081 8.735860 7.040701 7.693523 3.942587 4.627310 2.558086 5.064752 5.750123 6.120757 1.543577 6.383585 0.000000 5.353006 5.281720 1.395874 2.947854 1.249360 3.475716 4.532673 3.020680 5.193257 2.546233 6.077888 5.728392 5.216908 1.532103 6.448542 0.000000 5.347632 4.518626 3.694386 1.391450 2.881200 1.250530 4.482702 3.216985 5.559500 2.571303 5.473759 4.618817 6.221404 1.532068 7.558442 2.505184 0.000000 6.747850 7.104711 1.484957 5.085535 2.739797 5.909651 6.043278 4.730425 6.233400 4.404367 7.796865 7.733349 5.664041 3.773800 6.543698 2.437199 4.916674 0.000000 7.455753 6.646366 5.421737 1.483801 4.233483 2.741781 6.783588 5.554411 7.961774 5.001372 7.297773 6.408639 8.623851 3.772277 9.984846 4.284672 2.437843 6.389611 0.000000 2.709905 3.428432 3.360180 4.959480 3.063412 3.950996 2.165271 1.105365 2.854459 2.201635 3.800411 3.951206 2.812694 2.979135 4.296811 2.829671 3.802315 4.050805 6.059187 0.000000 2.610071 2.739982 4.194255 4.113485 3.213631 2.478624 2.161260 1.103152 3.529752 2.178078 2.973490 2.738121 4.121297 2.741073 5.629097 3.146080 2.812646 5.130742 4.917400 1.771028 0.000000 3.414189 2.642458 5.129540 6.634953 5.887638 5.405121 2.159511 2.901356 1.107467 2.890686 4.388006 4.062190 2.190267 4.412487 2.840068 5.090637 5.386051 6.140784 7.796705 3.275866 3.889309 0.000000 2.638146 2.579260 6.473156 7.772026 6.803513 6.154087 2.132659 3.522846 1.105660 4.151997 3.552629 3.693892 2.182693 5.689124 2.756660 6.259032 6.422933 7.326924 8.775072 3.829739 4.288665 1.778502 0.000000 4.290246 3.536777 2.851969 4.519411 3.881648 4.005375 2.936405 2.192375 2.994957 1.105551 5.184339 4.629385 3.428035 2.165476 4.418055 2.841623 3.489049 4.120905 5.863195 2.485939 3.089776 2.475421 4.023089 0.000000 4.046242 2.525088 4.066083 3.949101 4.333778 2.802408 2.683776 2.165253 3.331263 1.105684 4.432592 3.430897 4.357423 2.170198 5.478744 3.483979 2.723553 5.447282 5.022886 3.088090 2.600051 2.885352 4.104559 1.786368 0.000000 2.122499 3.286356 7.116888 6.718035 5.872806 4.612294 3.168698 3.613255 4.473625 4.947659 1.104795 2.223492 5.145180 5.746252 6.512550 6.103233 5.481971 7.838227 7.066245 4.021139 3.036898 5.280802 4.550163 5.721877 4.985478 0.000000 2.105297 2.935015 7.952122 7.867896 7.144793 5.681960 3.114839 4.228890 3.982717 5.436743 1.105055 2.219061 4.852842 6.581695 5.940500 7.128452 6.529404 8.761026 8.335258 4.720712 4.055743 4.816129 3.621962 6.013010 5.276884 1.807295 0.000000 3.304768 2.083916 7.645023 6.644661 6.944494 4.369624 3.266373 4.090633 4.341507 4.708390 2.233012 1.100947 5.680179 5.713901 6.804609 6.711416 5.368013 8.768540 6.971012 5.025219 3.801169 4.676071 4.179126 5.462703 4.107687 2.887227 2.440563 0.000000 2.992790 2.132825 6.244232 5.022883 5.266038 2.722353 2.802762 2.915078 4.246634 3.571594 2.224261 1.106220 5.372186 4.264552 6.738580 5.155431 3.754190 7.333862 5.364364 3.859119 2.284131 4.567991 4.530211 4.535805 3.198833 2.435311 3.096405 1.807940 0.000000 2.645284 4.105599 5.630759 7.797664 5.821022 6.521615 2.767332 3.385987 2.170768 4.424415 4.106266 4.842060 1.106383 5.650906 2.184714 5.561761 6.563984 6.000830 8.887115 2.900254 4.146770 3.092480 2.554540 4.209380 4.975045 4.651995 4.423883 5.689435 5.376320 0.000000 3.520713 4.215227 4.117368 6.791537 4.870089 5.951636 2.883415 2.879451 2.188932 3.377381 4.945725 5.222149 1.108659 4.481949 2.176868 4.338685 5.682697 4.573575 8.054924 2.294183 3.882707 2.519767 3.100629 2.842228 4.111755 5.486597 5.519783 6.141132 5.521820 1.778627 0.000000 5.955678 4.987537 2.481206 2.531397 3.248045 3.214653 4.743187 3.530012 5.264868 2.179856 6.494402 5.665088 5.735922 1.105590 6.788557 2.135168 2.140857 3.934083 3.972655 3.895700 3.794427 4.764514 6.248205 2.402960 2.543841 6.764217 7.478037 6.430057 5.111143 6.372146 5.019204 0.000000 5.037910 5.141377 5.996401 8.652228 7.222114 7.762349 4.285731 4.876102 2.819760 4.973153 6.325918 6.445458 2.200657 6.272011 1.106812 6.461089 7.531116 6.534087 9.958248 4.665650 5.946196 2.652585 3.090684 4.166085 5.302951 7.150189 6.564844 7.078142 7.020918 3.111555 2.550371 6.502381 0.000000 5.076378 5.934793 6.305194 9.280507 7.279856 8.390193 4.774555 5.271229 3.525164 5.752428 6.499664 7.004940 2.202221 6.933040 1.105519 6.768628 8.170795 6.482342 10.562067 4.733909 6.247546 3.845644 3.785802 5.061620 6.306503 7.154470 6.706743 7.750182 7.568415 2.541091 2.518212 7.338222 1.787768 0.000000 4.478067 5.075345 7.120879 9.474222 7.893887 8.222626 4.223372 5.200570 2.823723 5.749768 5.706486 6.161599 2.196191 7.164903 1.106132 7.341248 8.229340 7.594214 10.655397 4.992746 6.130896 3.225084 2.567324 5.208500 6.017270 6.540323 5.688354 6.713776 6.925276 2.540808 3.103057 7.608012 1.785679 1.786899 0.000000 7.350005 7.634496 2.059651 5.896599 3.803157 6.757220 6.560014 5.380877 6.507087 4.929591 8.493938 8.415951 5.826523 4.449122 6.466667 3.314482 5.730985 1.098656 7.258546 4.698599 5.934430 6.311508 7.584723 4.414298 5.932634 8.634649 9.406174 9.428116 8.103469 6.273758 4.718854 4.413858 6.337943 6.313805 7.558309 0.000000 7.494973 7.833543 2.131384 4.946216 2.764153 6.104839 6.843798 5.430707 7.184818 5.081156 8.431748 8.332760 6.684804 4.160859 7.623926 2.751640 5.057644 1.102727 6.122341 4.813497 5.650800 7.100173 8.280529 4.950165 6.080039 8.362734 9.442204 9.363113 7.811785 6.962301 5.610980 4.276543 7.627430 7.562057 8.662710 1.816440 0.000000 6.183764 6.891666 2.134380 5.530422 2.686081 6.003269 5.690117 4.453013 5.902514 4.496108 7.291194 7.437827 5.174620 4.102883 6.115151 2.706804 5.177782 1.102823 6.763394 3.587239 4.829304 6.001155 6.958893 4.279770 5.593911 7.273355 8.220341 8.511881 7.104327 5.335142 4.117780 4.514503 6.284358 5.973911 7.130110 1.818074 1.797783 0.000000 8.465985 7.672500 5.771163 2.058709 4.722146 3.804496 7.759181 6.465877 8.871942 5.811920 8.368502 7.493396 9.459399 4.444843 10.783363 4.784457 3.313425 6.625329 1.098523 6.885643 5.890490 8.654038 9.728441 6.571790 5.888109 8.123531 9.415674 8.058509 6.457156 9.754213 8.812316 4.457483 10.710831 11.312150 11.510062 7.448835 6.203233 7.109820 0.000000 7.537392 6.447616 6.096828 2.133206 5.057844 2.705654 6.824406 5.773935 8.017103 5.168842 7.222415 6.161609 8.855628 4.151284 10.192120 4.969957 2.733621 7.201199 1.102872 6.445226 5.134101 7.802797 8.739027 6.071838 4.950217 7.063434 8.196897 6.566732 5.126709 9.156598 8.392293 4.292027 10.126945 10.863459 10.785156 8.025759 7.036740 7.573351 1.817295 0.000000 7.168879 6.651760 5.674266 2.128185 4.061228 2.753428 6.709091 5.485294 8.000470 5.238510 6.935058 6.217702 8.602936 4.111538 10.039667 4.408460 2.728487 6.502267 1.102571 5.919959 4.688651 7.987919 8.787029 6.177070 5.351426 6.549499 7.975344 6.818998 5.135896 8.728805 8.067418 4.561455 10.134004 10.581018 10.678625 7.466350 6.211383 6.712930 1.815957 1.800380 0.000000 C13H22O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.13549999999987 AuxInfo=1/0/N:15,18,19,13,10,9,8,11,12,14,16,17,7,5,6,3,4,1,2/E:(2,3)(8,9)(11,12)(14,15)(16,17)(18,19)/CRV:11.3,12.3,14.1,15.1/rA:41OOOOO1O1CCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s7;s7;s8;s1;s2s11;s9;s10;s13;s3s5s14;s4s6s14;s3;s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4358811 0.2452902 0.1759672 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= 12561 NPrTT= 63300 LenC2= 11151 LenP2D= 35111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.51D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 229 229 229 229 229 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -958.291170404189 -958.416140852990 -0.124970448801 -958.484308680876 -0.068167827886 -957.895173054028 0.589135626848 -958.680455786306 -0.785282732279 -958.718611565902 -0.038155779596 -958.721627327821 -0.003015761919 -958.721750629919 -0.000123302098 -958.721774971531 -0.000024341612 -958.721785701100 -0.000010729569 -958.721951675156 -0.000165974056 -958.721952046792 -0.000000371635 -958.721951893091 0.000000153701 -958.721952102590 -0.000000209499 -958.721952117997 -0.000000015407 -958.721952118301 -0.000000000304 -958.721952118352 -0.000000000050 -958.721952118328 0.000000000023 -958.721952118 18 9.542347119829e+02 -5.395400046632e+03 1.906604894601e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676180. IVT= 186100 IEndB= 186100 NGot= 402653184 MDV= 24465825 LenX= 24465825 LenY= 24410628 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= 27495 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502089. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 1.69D+02 3.38D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 7.17D+01 2.29D+00. 123 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 1.12D-01 3.07D-02. 123 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 6.00D-05 5.18D-04. 67 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 4.48D-09 6.52D-06. 3 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 3.73D-13 6.37D-08. 1 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 2.19D-16 1.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 563 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.755 -4.140 175.603 1.152 -5.243 126.700 237.487 8.229 273.116 3.207 -19.258 238.776 (Enter /mnt/data/applications/G09/g09/l716.exe) PT16158.700S 2018-03-16T00:53:11.000+01:00 -18.81649 -18.81521 -18.77111 -18.76945 -18.76166 -18.75396 -10.03890 -10.03884 -9.99005 -9.95673 -9.95482 -9.94221 -9.94107 -9.93968 -9.90605 -9.88761 -9.88546 -9.88477 -9.87693 -1.02048 -1.01458 -0.97050 -0.94005 -0.93969 -0.88249 -0.75631 -0.72683 -0.68713 -0.67334 -0.66946 -0.63737 -0.61393 -0.57342 -0.55690 -0.53843 -0.52931 -0.49860 -0.49037 -0.46885 -0.45318 -0.44542 -0.43716 -0.42615 -0.41982 -0.41681 -0.41136 -0.40961 -0.40029 -0.39722 -0.38526 -0.38154 -0.37334 -0.36471 -0.35709 -0.34859 -0.34779 -0.34026 -0.32734 -0.32260 -0.31685 -0.31222 -0.30786 -0.30251 -0.29207 -0.28724 -0.28494 -0.27157 -0.26758 -0.26421 -0.26245 -0.23679 -0.23526 -0.20862 -0.19685 -0.05995 -0.05211 0.03019 0.04066 0.04404 0.06882 0.07960 0.08523 0.09124 0.09443 0.10496 0.11363 0.11590 0.12124 0.12756 0.14116 0.14674 0.14984 0.15382 0.15686 0.15867 0.16394 0.16672 0.16775 0.16910 0.17463 0.17617 0.17923 0.18063 0.18837 0.19277 0.19619 0.20877 0.21188 0.22190 0.22355 0.22552 0.23318 0.23397 0.24322 0.24554 0.25047 0.25393 0.25746 0.26291 0.27334 0.28136 0.28618 0.29210 0.30313 0.30889 0.31382 0.31912 0.32254 0.33239 0.33500 0.33872 0.34914 0.35743 0.37740 0.38254 0.38610 0.39564 0.40164 0.40525 0.41425 0.42627 0.43928 0.45398 0.47443 0.48000 0.48533 0.49981 0.50586 0.51496 0.52573 0.54741 0.55786 0.57372 0.59325 0.62925 0.63702 0.64805 0.65934 0.70314 0.71021 0.73062 0.75003 0.77111 0.79053 0.79256 0.82927 0.83482 0.84403 0.85224 0.86534 0.87287 0.88088 0.89714 0.90808 0.92418 0.94010 0.94808 0.96567 0.97878 1.00474 1.01109 1.01408 1.02887 1.03793 1.05481 1.06331 1.06799 1.07363 1.07744 1.08920 1.09404 1.10124 1.10534 1.13090 1.14161 1.15212 1.15562 1.17518 1.20236 1.20891 1.21903 1.23979 1.26838 1.30500 1.32086 1.36299 1.40844 1.43281 1.49588 1.65612 1.70094 1.74691 1.75860 1.78694 1.82594 22.36575 22.45941 22.48387 22.49846 22.50680 22.53370 22.57800 22.59491 22.61890 22.65511 22.67370 22.68328 22.70337 41.49672 41.50714 41.54738 41.55622 41.58172 41.59472 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O O 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 -0.288718 -0.276003 -0.263422 -0.262439 -0.226521 -0.231429 0.298461 -0.471049 -0.429967 -0.414445 -0.304635 -0.364030 -0.368169 -0.294944 -0.700016 0.247208 0.228482 -0.503902 -0.506274 0.235747 0.262507 0.213829 0.220604 0.236714 0.254797 0.215559 0.214314 0.230297 0.246863 0.235622 0.194246 0.280597 0.207857 0.216272 0.215255 0.235748 0.245072 0.243872 0.236497 0.241361 0.248182 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O O O C C C C C C C C C C C C C -0.288718 -0.276003 -0.263422 -0.262439 -0.226521 -0.231429 0.298461 0.027204 0.004466 0.077065 0.125238 0.113130 0.061699 -0.014347 -0.060632 0.247208 0.228482 0.220789 0.219767 0.00000 8.24070459e-01 3.07273142e-01 -2.73795194e-01 1.66754761e+02 -4.14048903e+00 1.75603449e+02 1.15237047e+00 -5.24252608e+00 1.26700257e+02 -20.5414 -5.0859 0.0002 0.0003 0.0005 5.7957 7.6231 15.7516 23.0505 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -20.3009 15.3872 22.9174 35.9942 49.6639 62.6442 74.4347 84.5186 88.8237 94.4425 102.0864 116.8606 139.9840 151.2559 181.2024 198.3714 204.3677 242.4864 249.7354 267.4697 277.0728 312.2543 317.6350 337.2284 352.4336 358.8171 429.3482 468.5963 543.2320 566.0687 647.3586 658.8070 676.2746 700.7696 728.4249 735.6822 754.7688 781.7394 811.0878 837.0526 848.2050 856.3250 886.0412 899.8835 916.6756 923.4828 955.1248 966.4892 978.2494 999.3113 1018.9678 1039.7863 1074.7539 1093.7533 1106.4848 1113.4293 1113.8104 1115.7533 1122.1816 1138.9832 1149.4413 1150.3248 1158.0901 1165.9213 1183.3733 1190.9101 1218.3509 1243.3442 1258.1079 1285.4327 1290.6127 1299.8690 1321.7180 1324.5264 1326.0955 1333.2758 1362.5507 1372.1997 1388.6263 1422.0743 1422.4493 1452.3666 1454.0457 1457.4193 1458.8386 1462.3698 1464.5673 1469.5706 1476.1153 1478.0910 1484.9903 1486.8752 1495.7367 1641.7212 1648.2084 2971.3586 2975.0202 2993.9744 2999.2723 3003.2428 3005.0638 3006.4885 3007.2981 3017.8269 3030.6435 3033.4022 3057.0900 3060.0177 3060.4229 3071.3227 3074.4240 3084.0957 3101.3236 3109.2052 3111.1647 3152.3574 3153.2208 2.5580 4.5997 4.1165 4.9826 4.7177 4.0839 2.9607 1.7519 1.6406 1.3175 1.7212 3.4051 3.6570 3.3768 3.7365 4.1281 4.0258 1.3243 2.0068 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