Gaussian 09 GINC-KIMIK2033 CBGUSER 000281889 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 330.22899999999976 0 1 AuxInfo=1/0/N:26,24,25,21,20,22,23,18,17,15,19,10,9,14,12,7,6,8,13,11,16,5,2,4,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1,25.1/rA:37OOO1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s5s6;;s9;s3s6s9;s1s8;s4s7s10;s2s7;s12s14;s1s5;s9;s10;s16;s17;s18s20;s19;s19;s22;s23;s24s25;s15;s17;s18;s20;s21;s2;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29356.inp" -scrdir="/scratch/" chk=000281889.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 000281889 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 5 5 6 6 6 7 7 8 9 9 9 10 10 12 14 15 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 12 16 14 32 11 13 8 16 7 8 11 13 14 12 10 11 17 13 18 15 15 27 19 20 28 21 29 22 23 21 30 31 24 33 25 34 26 35 26 36 37 1.3786 1.4605 1.3578 0.9964 1.2057 1.2095 1.4185 1.3143 1.4071 1.3915 1.5118 1.4913 1.4214 1.4459 1.4054 1.4964 1.3974 1.5013 1.3975 1.3805 1.4105 1.0844 1.4544 1.4012 1.093 1.4013 1.0937 1.4062 1.4067 1.3963 1.0903 1.0903 1.3954 1.0919 1.3965 1.094 1.3999 1.0895 1.3988 1.0899 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 14 8 7 7 8 6 6 13 5 5 6 10 10 11 9 9 13 3 3 6 1 1 8 4 4 7 2 2 7 12 12 14 1 1 5 9 9 20 10 10 21 16 16 22 17 17 21 18 18 20 19 19 24 19 19 25 22 22 26 23 23 26 24 24 25 1 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 16 32 16 8 11 11 13 14 14 6 12 12 11 17 17 13 18 18 6 9 9 8 15 15 7 10 10 7 15 15 14 27 27 5 19 19 20 28 28 21 29 29 22 23 23 21 30 30 20 31 31 24 33 33 25 34 34 26 35 35 26 36 36 25 37 37 104.1626 112.6165 106.931 118.3387 119.8442 121.8142 120.4639 120.036 119.4937 132.8044 107.5385 119.6561 119.9105 120.1973 119.8674 120.637 119.9014 119.4604 123.0665 122.6813 114.2258 108.5619 127.8118 123.6259 123.1955 121.7363 115.0559 115.5698 121.1679 123.2518 115.0551 122.1831 122.7618 112.8024 114.589 132.6087 119.7114 119.6863 120.601 119.8356 119.5257 120.6378 120.5573 119.1638 120.2788 120.1528 119.7127 120.1333 120.1931 119.6961 120.1102 119.6347 119.8106 120.5547 119.5415 119.8931 120.5654 120.1439 119.8659 119.9901 120.2015 119.7375 120.0609 120.1995 119.8812 119.9194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 12 12 32 32 16 16 8 8 8 8 11 11 7 7 11 11 7 7 8 8 6 6 14 14 6 6 13 13 5 5 6 6 11 11 17 17 10 10 17 17 10 10 11 11 9 9 18 18 9 9 13 13 1 1 8 8 2 2 7 7 1 1 5 5 9 9 28 28 10 10 29 29 16 16 23 23 16 16 22 22 17 17 30 30 19 19 33 33 19 19 34 34 22 22 35 35 23 23 36 36 1 1 1 1 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 12 12 16 16 14 14 8 8 16 16 7 7 7 7 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 10 10 10 10 11 11 11 11 17 17 17 17 13 13 13 13 18 18 18 18 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 8 15 5 19 7 15 6 12 1 19 13 14 13 14 5 12 5 12 3 9 3 9 4 10 4 10 2 15 2 15 1 15 1 15 13 18 13 18 3 6 3 6 20 28 20 28 4 7 4 7 21 29 21 29 14 27 14 27 12 27 12 27 22 23 22 23 21 30 21 30 20 31 20 31 24 33 24 33 25 34 25 34 18 31 18 31 26 35 26 35 26 36 26 36 25 37 25 37 24 37 24 37 -0.4551 179.327 0.1286 -179.8742 -179.8898 1.2551 179.8615 -0.5332 0.2589 -179.7376 -176.8185 2.2607 3.7985 -177.1223 177.6513 -1.9157 -2.9785 177.4545 150.395 -27.78 -28.9659 152.8591 -159.799 21.4592 21.1168 -157.625 179.9533 -1.2181 -0.9584 177.8702 0.6272 -179.1661 -179.706 0.5007 -1.6041 177.9917 -179.7925 -0.1966 -151.6259 26.557 26.5685 -155.2486 -0.616 178.9833 -178.8051 0.7942 158.4993 -22.7387 -21.0984 157.6636 0.8266 -178.8316 -179.5728 0.7691 -179.1799 0.8692 0.572 -179.3788 178.5519 -1.4976 -0.2132 179.7373 3.736 -176.2286 -176.2676 3.7678 0.7992 -179.5858 -178.7964 0.8186 -0.6456 179.6442 179.0087 -0.7016 179.9873 -0.0663 -0.0484 179.8979 -179.9697 0.0795 0.0655 -179.8852 -0.1697 179.5393 -179.7831 -0.074 0.0057 179.9856 -179.9403 0.0396 -0.04 -179.9894 179.9104 -0.039 0.0197 179.9898 -179.9601 0.01 -0.0024 -179.9725 179.9468 -0.0232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 222 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 37 37 37 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= 15931 NPrTT= 84015 LenC2= 12889 LenP2D= 40849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.75D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00379 0.01326 0.01433 0.01491 0.01621 0.01691 0.01760 0.01785 0.01803 0.01826 0.01915 0.01936 0.02020 0.02055 0.02065 0.02080 0.02089 0.02092 0.02097 0.02101 0.02103 0.02108 0.02111 0.02114 0.02119 0.02121 0.02125 0.02151 0.02183 0.03115 0.04160 0.04268 0.04531 0.15588 0.15927 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16012 0.16384 0.21607 0.21993 0.22001 0.22018 0.22611 0.23326 0.23583 0.23930 0.24529 0.24949 0.24996 0.25001 0.25010 0.25016 0.25044 0.25171 0.25234 0.26767 0.29528 0.30148 0.31334 0.32623 0.33474 0.34354 0.34392 0.34471 0.34599 0.34776 0.34790 0.34816 0.34841 0.34891 0.35441 0.35557 0.37581 0.38068 0.39407 0.41151 0.41222 0.41421 0.41682 0.41706 0.42810 0.44857 0.45109 0.45443 0.45569 0.45725 0.45848 0.46061 0.46249 0.47042 0.47661 0.48301 0.49893 0.51765 0.54176 0.60252 0.81400 1.01074 RFO step: Lambda=-1.20575077D-08. 1 2 0.00048193 0.00000021 0.00000011 0.00000006 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 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 2.64299 2.75665 2.62882 1.87583 2.39904 2.40134 2.67590 2.50472 2.72444 2.68363 2.83752 2.83214 2.72692 2.69907 2.68231 2.81845 2.67947 2.83585 2.67857 2.62375 2.68121 2.06907 2.75054 2.66008 2.06818 2.66142 2.06802 2.68725 2.69040 2.68210 2.06967 2.06988 2.66305 2.06771 2.66006 2.06881 2.67476 2.06964 2.67714 2.06940 2.07028 1.79988 1.92683 1.85198 2.06765 2.12141 2.09412 2.09554 2.08625 2.10140 2.30800 1.89365 2.08154 2.11098 2.09413 2.07808 2.12657 2.08726 2.06935 2.12315 2.10482 2.05521 1.89927 2.21759 2.16632 2.14664 2.07988 2.05666 2.07874 2.07787 2.12658 2.03803 2.12435 2.12081 1.98001 2.04701 2.25617 2.09684 2.06131 2.12503 2.09880 2.06028 2.12411 2.11684 2.07259 2.09375 2.09333 2.09566 2.09420 2.09602 2.09394 2.09323 2.09070 2.08673 2.10575 2.09048 2.07241 2.12029 2.09856 2.09043 2.09420 2.09887 2.08964 2.09467 2.09400 2.09444 2.09475 0.00001 3.14152 0.00007 -3.14149 -3.14075 0.00103 -3.14131 0.00012 -0.00012 3.14143 -3.14137 0.00018 0.00015 -3.14149 3.14142 0.00001 -0.00010 -3.14151 3.14103 -0.00050 -0.00064 3.14102 -3.14157 0.00029 0.00006 -3.14126 3.14153 -0.00025 -0.00010 3.14130 -0.00008 3.14159 3.14137 -0.00014 0.00002 -3.14141 3.14150 0.00006 -3.14112 0.00041 0.00059 -3.14106 -0.00006 -3.14154 3.14142 -0.00006 3.14147 -0.00038 -0.00027 3.14105 -0.00003 3.14151 -3.14147 0.00007 -3.14143 0.00008 0.00008 3.14158 3.14152 0.00001 0.00012 -3.14139 0.00081 -3.14084 -3.14074 0.00079 0.00002 -3.14154 3.14150 -0.00006 0.00000 3.14156 -3.14154 0.00002 3.14152 -0.00002 -0.00001 -3.14155 -3.14155 0.00000 -0.00002 3.14153 0.00001 -3.14156 3.14157 0.00001 0.00004 -3.14155 3.14158 0.00000 0.00002 3.14159 -3.14154 0.00003 -0.00004 3.14156 3.14155 -0.00004 0.00001 -3.14159 -3.14156 0.00003 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00006 -0.00003 0.00002 -0.00001 0.00001 -0.00004 0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00002 0.00004 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00004 -0.00003 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00011 -0.00006 -0.00005 0.00004 -0.00003 -0.00002 -0.00004 0.00006 -0.00002 -0.00001 -0.00004 0.00004 0.00000 -0.00003 0.00003 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 -0.00008 -0.00008 0.00001 0.00008 -0.00027 -0.00033 0.00001 -0.00012 0.00007 -0.00001 0.00025 0.00017 0.00028 0.00021 -0.00030 -0.00016 -0.00033 -0.00020 -0.00085 -0.00082 -0.00082 -0.00079 0.00050 0.00040 0.00058 0.00047 -0.00010 -0.00004 -0.00018 -0.00012 0.00013 0.00012 0.00002 0.00002 -0.00001 -0.00026 0.00017 -0.00007 0.00071 0.00068 0.00053 0.00050 -0.00002 -0.00009 0.00016 0.00009 -0.00064 -0.00054 -0.00040 -0.00030 0.00012 0.00016 -0.00012 -0.00008 0.00011 0.00012 0.00011 0.00012 -0.00004 -0.00004 -0.00010 -0.00011 -0.00012 -0.00011 -0.00004 -0.00003 0.00006 0.00003 0.00014 0.00011 -0.00007 -0.00003 -0.00011 -0.00007 0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00002 -0.00005 0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 2.64299 2.75660 2.62878 1.87583 2.39903 2.40134 2.67594 2.50473 2.72448 2.68362 2.83752 2.83213 2.72693 2.69908 2.68225 2.81843 2.67949 2.83584 2.67858 2.62371 2.68123 2.06909 2.75056 2.66006 2.06818 2.66140 2.06803 2.68725 2.69039 2.68212 2.06967 2.06988 2.66305 2.06771 2.66006 2.06881 2.67476 2.06964 2.67714 2.06940 2.07028 1.79992 1.92681 1.85202 2.06768 2.12138 2.09412 2.09554 2.08625 2.10140 2.30807 1.89361 2.08150 2.11101 2.09413 2.07805 2.12657 2.08727 2.06935 2.12318 2.10480 2.05521 1.89926 2.21759 2.16633 2.14665 2.07987 2.05667 2.07884 2.07781 2.12653 2.03807 2.12432 2.12079 1.97997 2.04707 2.25614 2.09684 2.06128 2.12507 2.09879 2.06025 2.12414 2.11683 2.07260 2.09376 2.09333 2.09566 2.09420 2.09601 2.09394 2.09323 2.09070 2.08674 2.10575 2.09048 2.07242 2.12029 2.09856 2.09043 2.09420 2.09887 2.08964 2.09468 2.09400 2.09444 2.09475 -0.00007 3.14144 0.00008 -3.14141 -3.14102 0.00070 -3.14130 0.00001 -0.00005 3.14142 -3.14113 0.00035 0.00043 -3.14128 3.14113 -0.00015 -0.00043 3.14148 3.14018 -0.00132 -0.00145 3.14023 -3.14107 0.00069 0.00064 -3.14078 3.14143 -0.00029 -0.00028 3.14118 0.00005 -3.14147 3.14140 -0.00012 0.00002 3.14152 -3.14151 -0.00001 -3.14041 0.00110 0.00112 -3.14056 -0.00007 3.14155 3.14158 0.00002 3.14083 -0.00093 -0.00067 3.14076 0.00009 -3.14152 3.14159 -0.00001 -3.14132 0.00020 0.00019 -3.14148 3.14149 -0.00003 0.00002 -3.14149 0.00069 -3.14096 -3.14078 0.00076 0.00008 -3.14151 -3.14154 0.00005 -0.00007 3.14153 3.14153 -0.00006 3.14155 -0.00002 0.00001 -3.14156 -3.14157 0.00002 -0.00003 3.14156 -0.00001 3.14157 3.14158 -0.00002 0.00002 -3.14157 3.14159 0.00000 0.00002 -3.14158 -3.14157 0.00001 -0.00003 3.14156 3.14156 -0.00003 0.00001 -3.14158 -3.14157 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.004426 0.000482 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.983462e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 4 5 5 6 6 6 7 7 8 9 9 9 10 10 12 14 15 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 12 16 14 32 11 13 8 16 7 8 11 13 14 12 10 11 17 13 18 15 15 27 19 20 28 21 29 22 23 21 30 31 24 33 25 34 26 35 26 36 37 1.3986 1.4588 1.3911 0.9926 1.2695 1.2707 1.416 1.3254 1.4417 1.4201 1.5016 1.4987 1.443 1.4283 1.4194 1.4915 1.4179 1.5007 1.4174 1.3884 1.4188 1.0949 1.4555 1.4077 1.0944 1.4084 1.0944 1.422 1.4237 1.4193 1.0952 1.0953 1.4092 1.0942 1.4076 1.0948 1.4154 1.0952 1.4167 1.0951 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 14 8 7 7 8 6 6 13 5 5 6 10 10 11 9 9 13 3 3 6 1 1 8 4 4 7 2 2 7 12 12 14 1 1 5 9 9 20 10 10 21 16 16 22 17 17 21 18 18 20 19 19 24 19 19 25 22 22 26 23 23 26 24 24 25 1 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 16 32 16 8 11 11 13 14 14 6 12 12 11 17 17 13 18 18 6 9 9 8 15 15 7 10 10 7 15 15 14 27 27 5 19 19 20 28 28 21 29 29 22 23 23 21 30 30 20 31 31 24 33 33 25 34 34 26 35 35 26 36 36 25 37 37 103.1253 110.3992 106.1106 118.4678 121.5479 119.9843 120.0653 119.5332 120.4014 132.2387 108.498 119.2633 120.9503 119.9846 119.0651 121.8435 119.5912 118.5653 121.6478 120.5975 117.7547 108.8199 127.0588 124.1213 122.9934 119.1684 117.8382 119.1029 119.053 121.844 116.7704 121.7164 121.5132 113.4461 117.285 129.2688 120.1402 118.1045 121.7554 120.2522 118.0452 121.7026 121.2859 118.7509 119.9633 119.9389 120.0722 119.9889 120.0929 119.974 119.9331 119.7882 119.5611 120.6507 119.7758 118.7406 121.4836 120.2386 119.7728 119.9886 120.2566 119.7274 120.016 119.9775 120.0025 120.0201 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 12 12 32 32 16 16 8 8 8 8 11 11 7 7 11 11 7 7 8 8 6 6 14 14 6 6 13 13 5 5 6 6 11 11 17 17 10 10 17 17 10 10 11 11 9 9 18 18 9 9 13 13 1 1 8 8 2 2 7 7 1 1 5 5 9 9 28 28 10 10 29 29 16 16 23 23 16 16 22 22 17 17 30 30 19 19 33 33 19 19 34 34 22 22 35 35 23 23 36 1 1 1 1 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 12 12 16 16 14 14 8 8 16 16 7 7 7 7 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 10 10 10 10 11 11 11 11 17 17 17 17 13 13 13 13 18 18 18 18 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 8 15 5 19 7 15 6 12 1 19 13 14 13 14 5 12 5 12 3 9 3 9 4 10 4 10 2 15 2 15 1 15 1 15 13 18 13 18 3 6 3 6 20 28 20 28 4 7 4 7 21 29 21 29 14 27 14 27 12 27 12 27 22 23 22 23 21 30 21 30 20 31 20 31 24 33 24 33 25 34 25 34 18 31 18 31 26 35 26 35 26 36 26 36 25 37 25 37 24 37 24 0.0005 179.996 0.0041 -179.994 -179.9518 0.0588 -179.9837 0.007 -0.0069 179.9909 -179.9874 0.0101 0.0084 -179.994 179.9903 0.0005 -0.0056 180.0046 179.9677 -0.0287 -0.0365 179.967 -179.9989 0.0168 0.0036 -179.9807 179.9966 -0.0143 -0.0058 179.9832 -0.0046 -180.0002 179.9875 -0.0081 0.0014 180.0103 -180.0055 0.0034 -179.9728 0.0237 0.0341 -179.9695 -0.0032 180.0031 179.99 -0.0036 179.9931 -0.022 -0.0157 179.9692 -0.0018 -180.0047 180.0068 0.004 -179.9905 0.0047 0.0043 -180.0005 179.9961 0.0009 0.007 -179.9882 0.0465 -179.957 -179.9513 0.0452 0.0014 -179.9969 -180.0052 -0.0035 -0.0001 179.9981 180.0029 0.0011 179.9961 -0.0013 -0.0004 -179.9977 -179.9977 0.0001 -0.0012 179.9966 0.0003 180.0021 179.9986 0.0004 0.0022 -179.9976 179.9995 -0.0003 0.0009 -180.0003 -179.9968 0.002 -0.0024 179.9982 179.9973 -0.0021 0.0008 -179.9998 -179.9979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 330.22899999999976 AuxInfo=1/0/N:26,24,25,21,20,22,23,18,17,15,19,10,9,14,12,7,6,8,13,11,16,5,2,4,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1,25.1/rA:37OOO1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s5s6;;s9;s3s6s9;s1s8;s4s7s10;s2s7;s12s14;s1s5;s9;s10;s16;s17;s18s20;s19;s19;s22;s23;s24s25;s15;s17;s18;s20;s21;s2;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.870353 0.000000 5.091146 5.918415 0.000000 6.391284 2.530764 5.165256 0.000000 2.312686 5.525094 3.075726 6.128787 0.000000 3.598935 3.649885 2.393347 3.608171 2.575067 0.000000 4.135293 2.351608 3.590369 2.379558 3.785878 1.407075 0.000000 2.293512 4.134253 2.959185 4.769423 1.418537 1.391487 2.403099 0.000000 6.049846 5.034112 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13.578960 3.440505 3.440282 2.180462 2.181787 1.095546 8.872720 10.853693 13.784551 13.381187 14.669418 11.064907 4.349436 4.357652 2.510650 2.512593 0.000000 0.4460678 0.1069681 0.0862784 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 263 263 263 263 263 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 15931 NPrTT= 84015 LenC2= 12813 LenP2D= 40545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.39D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 263 263 263 263 263 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1160.61269474332 -1160.02230555853 0.590389184785 -1160.57685996321 -0.554554404676 -1159.06463575542 1.512224207791 -1160.95891414542 -1.894278390000 -1160.97145860071 -0.012544455295 -1160.99246574162 -0.021007140909 -1160.99331135511 -0.000845613491 -1160.99346816340 -0.000156808284 -1160.99349019368 -0.000022030280 -1160.99349865523 -0.000008461551 -1160.99350096452 -0.000002309288 -1160.99351849495 -0.000017530439 -1160.99351809391 0.000000401049 -1160.99351897559 -0.000000881688 -1160.99351905731 -0.000000081717 -1160.99351910732 -0.000000050014 -1160.99351910908 -0.000000001755 -1160.99351910912 -0.000000000039 -1160.99351910918 -0.000000000062 -1160.99351910911 0.000000000074 -1160.99351911 21 1.156730003396e+03 -6.841517116006e+03 2.457382161805e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737688. IVT= 260580 IEndB= 260580 NGot= 939524096 MDV= 143118861 LenX= 143118861 LenY= 143038896 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.06463442e+00 6.81482333e-01 -1.10719472e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.007858987 0.003725099 -0.001357467 0.008357739 0.032148835 -0.003933732 -0.041640616 -0.064049758 0.037766925 0.054748667 0.059320206 0.018634191 0.006515629 -0.008226601 0.002531783 0.005570555 -0.015408343 0.001768711 0.002285889 0.002686667 -0.000207699 -0.026914315 0.008659728 -0.001722452 -0.009378028 -0.000024735 0.001799124 -0.004327613 0.008202402 -0.000132130 0.036497175 0.062408468 -0.037176530 0.007070427 -0.015157718 0.002453885 -0.042248463 -0.057249284 -0.015099348 -0.005614046 -0.003471556 0.000431128 0.000643146 -0.001976728 0.000888137 -0.003226429 0.008257474 -0.001562556 -0.001239375 -0.012170940 0.001036755 0.011066473 0.005801996 -0.001022700 0.014946925 -0.000639590 0.001576710 -0.001563330 -0.013430735 -0.000894845 0.011450058 0.005843222 -0.002578114 0.000257658 0.011307232 -0.001725507 0.005268681 -0.010447877 0.002106705 -0.006000974 0.007261953 -0.001963791 0.000677066 -0.010457006 0.001889228 -0.012352819 -0.002542953 -0.001103117 -0.001764633 0.006490904 -0.001159646 -0.001595716 -0.000191112 0.000804038 -0.000762046 0.001433781 0.000601694 0.001460157 -0.003010886 -0.001031398 0.003201984 -0.000467856 -0.001274302 0.001743780 -0.004499756 0.000203031 0.000524377 0.000761370 -0.000101053 0.001470610 0.000930997 0.000075467 -0.002695553 0.002647180 -0.000819097 -0.000895023 -0.003368335 0.000534133 -0.003679031 -0.001095747 -0.000236161 0.064049758 0.016628575 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1161.01372706007 -1161.01373803018 -0.000010970105 -1161.01373806546 -0.000000035282 -1161.01373807879 -0.000000013328 -1161.01373811059 -0.000000031799 -1161.01373811454 -0.000000003950 -1161.01373811458 -0.000000000042 -1161.01373811456 0.000000000021 -1161.01373811454 0.000000000018 -1161.01373811 9 1.155548325158e+03 -6.798206666582e+03 2.436502562168e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737688. IVT= 260580 IEndB= 260580 NGot= 939524096 MDV= 143118861 LenX= 143118861 LenY= 143038896 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= 39903 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.850794 -18.816636 -18.756350 -18.753134 -14.022187 -10.012356 -10.007764 -9.996917 -9.996837 -9.995995 -9.965390 -9.952481 -9.948191 -9.946956 -9.943405 -9.931253 -9.930791 -9.926156 -9.925420 -9.924947 -9.924561 -9.923479 -9.922724 -9.921977 -9.919943 -9.919070 -1.048272 -1.001561 -0.952216 -0.948193 -0.875103 -0.815109 -0.799513 -0.793984 -0.743730 -0.725470 -0.701775 -0.696997 -0.692458 -0.689217 -0.633210 -0.614339 -0.603251 -0.582643 -0.568544 -0.559286 -0.548107 -0.526275 -0.521199 -0.507657 -0.482300 -0.477023 -0.469826 -0.449936 -0.439871 -0.438328 -0.430196 -0.422372 -0.414639 -0.407321 -0.399096 -0.394393 -0.393746 -0.389856 -0.389365 -0.373568 -0.365624 -0.357597 -0.353059 -0.350011 -0.345481 -0.331211 -0.328670 -0.326919 -0.325743 -0.316335 -0.312113 -0.309054 -0.301060 -0.253357 -0.252209 -0.246635 -0.243893 -0.242569 -0.240105 -0.210667 -0.205961 -0.199148 -0.137845 -0.099550 -0.081649 -0.060101 -0.052944 -0.041351 -0.004160 0.004173 0.011761 0.015394 0.044470 0.069083 0.085567 0.090591 0.097127 0.099865 0.107823 0.121051 0.125023 0.127110 0.131269 0.141985 0.144721 0.149230 0.152335 0.155338 0.159654 0.176902 0.186179 0.188593 0.194534 0.199886 0.201937 0.204685 0.212239 0.222074 0.232109 0.236140 0.240531 0.246447 0.251380 0.258745 0.261177 0.263173 0.266153 0.273491 0.277362 0.282834 0.289586 0.290162 0.298938 0.299649 0.305011 0.310964 0.319797 0.332045 0.334408 0.335420 0.340681 0.344100 0.346081 0.350116 0.353043 0.359263 0.359838 0.364367 0.366150 0.371611 0.372441 0.374321 0.378744 0.381153 0.388103 0.389713 0.392637 0.400924 0.402777 0.403596 0.414159 0.419188 0.428627 0.435339 0.442288 0.447577 0.459014 0.472920 0.479235 0.480704 0.481189 0.494728 0.503410 0.505015 0.512464 0.512912 0.534369 0.551430 0.557299 0.561657 0.567112 0.577418 0.588994 0.607479 0.612408 0.618079 0.629260 0.631318 0.643953 0.650338 0.657405 0.663746 0.668723 0.669891 0.682588 0.694636 0.714973 0.728536 0.753416 0.759495 0.778719 0.784372 0.799771 0.823797 0.829354 0.843131 0.844797 0.857779 0.867130 0.890781 0.894968 0.913997 0.921522 0.933940 0.936924 0.956702 0.962446 0.971198 0.981478 0.994227 1.004523 1.031164 1.039557 1.047858 1.056584 1.074017 1.107783 1.113826 1.120748 1.134251 1.144137 1.155066 1.174336 1.183140 1.194801 1.220527 1.252264 1.256014 1.268082 1.270773 1.330254 1.342185 1.357742 1.470424 1.475081 1.506142 1.667388 1.716870 1.751395 1.786842 22.222625 22.365611 22.421651 22.474964 22.497433 22.539786 22.541216 22.566004 22.574708 22.584578 22.614089 22.642618 22.665820 22.668376 22.691045 22.701357 22.706416 22.722137 22.759474 22.781081 22.782559 31.549975 41.492564 41.524693 41.540255 41.572292 29.115171 29.116096 29.116694 29.116632 22.045090 15.953323 15.956046 15.952217 15.953948 15.954418 15.951546 15.952553 15.953101 15.952648 15.953279 15.951642 15.951697 15.954373 15.956033 15.955361 15.955667 15.955706 15.954128 15.955718 15.953768 15.953773 2.372962 2.562738 2.588988 2.618856 2.212283 1.620279 1.538562 1.531382 1.657714 1.696477 1.678199 1.705363 1.627902 1.791693 1.784176 1.622346 1.753824 1.622201 1.560158 1.689189 1.627736 1.688713 1.607854 1.440340 1.401095 1.698753 1.409625 1.583729 1.309148 1.540243 1.553138 1.453744 1.623627 1.574026 1.213850 1.444276 1.440629 1.296803 1.212569 1.355606 2.376274 2.016161 1.289219 2.026071 1.312164 2.005562 1.325432 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-0.195988 0.159704 -0.616878 0.079480 -0.383100 -0.372836 0.305744 -0.231349 -0.228183 -0.348495 -0.365694 -0.229375 -0.225470 -0.230939 0.254349 0.290292 0.291091 0.238912 0.238463 0.363072 0.260459 0.282716 0.232469 0.235997 0.234953 0.00000 -1.20647238e+00 6.13070031e-01 2.78467541e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0665 1.5583 0.0071 3.4398 -118.7190 -129.0505 -152.2971 -16.0776 -0.1010 0.1821 14.6365 4.3051 -18.9416 -16.0776 -0.1010 0.1821 -106.7856 57.6071 -0.6078 -27.8785 -129.1922 -1.5259 11.8178 5.2042 0.1498 -0.4117 -10325.1423 -2316.3637 -160.1932 -333.1269 -6.1679 -114.8234 -5.1920 -6.8352 -12.1295 -2407.4131 -2328.1183 -552.8035 -1.3263 -2.9927 3.0539 0 -1161.0137381 2.501E-9 9.826E-6 10.8819079,3.2007111,-14.082619,-11.9532705,-0.0751258,0.1353521 C01 [X(C21H11N1O4)] -1.2064724 0.61307 0.0027847 @ 0.000002934 -0.000025869 -0.000003376 -0.000020581 -0.000005139 0.000009599 0.000012345 0.000006357 0.000000002 0.000007381 -0.000005444 0.000005799 -0.000005175 -0.000004316 -0.000007586 -0.000010432 0.000006627 -0.000002654 0.000004042 -0.000007446 0.000007228 0.000022107 -0.000007169 0.000005779 0.000001403 0.000029292 -0.000005699 -0.000018492 -0.000014478 -0.000003527 -0.000001447 -0.000012027 0.000013454 0.000015207 0.000023211 -0.000002250 -0.000005739 -0.000000369 -0.000019604 0.000033193 0.000019347 -0.000006457 -0.000009361 -0.000025840 0.000000501 -0.000023467 0.000033083 0.000005899 0.000011365 -0.000011607 -0.000003195 0.000011078 -0.000007669 0.000003158 -0.000003105 -0.000015198 0.000000315 -0.000012868 -0.000005693 0.000003257 0.000002634 0.000012874 -0.000000405 -0.000001657 -0.000001090 -0.000000107 0.000000435 0.000003234 -0.000002945 0.000001909 -0.000000735 0.000001011 -0.000000302 0.000000367 0.000000820 0.000000848 0.000000436 -0.000000068 -0.000002436 0.000006115 0.000002137 -0.000004622 0.000002286 0.000001982 -0.000002971 0.000003686 0.000001271 0.000000497 0.000000057 -0.000000984 0.000000283 0.000000116 0.000000468 -0.000003612 0.000002180 -0.000006470 -0.000000353 0.000000489 0.000000134 -0.000000139 0.000000390 0.000001036 -0.000000742 0.000000450 0.000000414 0.000000359 -0.000000415 0.000000702 -0.000000518 -0.000000096 0.000000360 330.22899999999976 AuxInfo=1/0/N:26,24,25,21,20,22,23,18,17,15,19,10,9,14,12,7,6,8,13,11,16,5,2,4,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1,25.1/rA:37OOO1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s5s6;;s9;s3s6s9;s1s8;s4s7s10;s2s7;s12s14;s1s5;s9;s10;s16;s17;s18s20;s19;s19;s22;s23;s24s25;s15;s17;s18;s20;s21;s2;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000281889 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C21H11NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.22899999999976 0 1 AuxInfo=1/0/N:26,24,25,21,20,22,23,18,17,15,19,10,9,14,12,7,6,8,13,11,16,5,2,4,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1,25.1/rA:37OOO1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s5s6;;s9;s3s6s9;s1s8;s4s7s10;s2s7;s12s14;s1s5;s9;s10;s16;s17;s18s20;s19;s19;s22;s23;s24s25;s15;s17;s18;s20;s21;s2;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30221.inp" -scrdir="/scratch/" chk=000281889-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 000281889 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000036 0.000011 0.005708 0.001612 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.983523e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2045.1419976204 282 668 282 88 88 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 37 37 37 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 0 330.22899999999976 AuxInfo=1/0/N:26,24,25,21,20,22,23,18,17,15,19,10,9,14,12,7,6,8,13,11,16,5,2,4,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1,25.1/rA:37OOO1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s5s6;;s9;s3s6s9;s1s8;s4s7s10;s2s7;s12s14;s1s5;s9;s10;s16;s17;s18s20;s19;s19;s22;s23;s24s25;s15;s17;s18;s20;s21;s2;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.908752 0.000000 4.988565 6.143027 0.000000 6.494061 2.608361 5.517345 0.000000 2.328816 5.606676 2.867314 6.252208 0.000000 3.631977 3.756437 2.422133 3.719916 2.593343 0.000000 4.189978 2.443406 3.724394 2.436184 3.836854 1.441711 0.000000 2.298904 4.221012 2.881254 4.893011 1.416026 1.420116 2.459087 0.000000 6.154660 5.218002 2.400764 3.686658 4.616835 2.562210 2.951834 3.865993 0.000000 6.492539 4.377239 3.682366 2.392819 5.398056 2.922838 2.568783 4.342954 1.419417 0.000000 4.824012 5.012048 1.269519 4.248045 3.132588 1.501550 2.568751 2.530364 1.491461 2.533125 0.000000 1.398609 3.664352 4.307560 5.096558 2.308354 2.457587 2.805592 1.428288 5.019393 5.192306 3.835974 0.000000 5.687897 2.879094 4.247717 1.270733 5.131007 2.547474 1.498706 3.835781 2.552335 1.500669 2.978224 4.304097 0.000000 3.730547 1.391113 4.913947 2.926391 4.218184 2.492357 1.443023 2.829946 4.394849 3.898268 3.881064 2.390695 2.552900 0.000000 2.494859 2.421832 5.172994 4.344607 3.642509 2.902688 2.501174 2.488484 5.279905 5.069938 4.404074 1.388431 3.865531 1.418833 0.000000 1.458755 5.890571 4.191962 7.017865 1.325441 3.592175 4.588655 2.191701 5.854655 6.501618 4.392686 2.238451 6.014840 4.569341 3.602963 0.000000 7.331681 6.607684 2.830277 4.849775 5.530915 3.858386 4.369718 5.035873 1.417914 2.457010 2.507918 6.297321 3.845773 5.812715 6.665663 6.835217 0.000000 7.893520 5.254391 4.851883 2.801029 6.797196 4.340178 3.858793 5.760278 2.451714 1.417439 3.826199 6.573048 2.509051 5.059931 6.335028 7.917188 2.827991 0.000000 2.488611 7.271712 5.209759 8.473330 2.513477 5.001317 6.043188 3.626885 7.128200 7.881576 5.640485 3.608822 7.460461 5.983519 4.913758 1.455523 7.983447 9.290175 0.000000 8.587997 7.211059 4.237417 5.058911 6.895618 5.010953 5.225966 6.291245 2.448745 2.834125 3.804432 7.467966 4.334405 6.639794 7.663165 8.185055 1.407653 2.449984 9.368548 0.000000 8.833586 6.628057 5.073623 4.209224 7.441252 5.204041 5.019035 6.594939 2.827957 2.450323 4.319269 7.585404 3.809911 6.321982 7.520209 8.659803 2.447472 1.408362 9.954054 1.419306 0.000000 2.863865 7.757646 6.569832 9.300664 3.771282 6.068901 6.923532 4.650663 8.359895 8.989806 6.890200 4.226891 8.398495 6.592818 5.336001 2.508076 9.299398 10.407098 1.422031 10.666857 11.167837 0.000000 3.790234 8.343102 5.136100 9.233402 2.987538 5.575551 6.806948 4.351484 7.336043 8.294644 5.860856 4.711637 8.117888 6.995345 6.080647 2.477690 7.965706 9.661381 1.423697 9.373214 10.141207 2.464017 0.000000 4.273090 9.162716 7.629362 10.693317 4.958698 7.382495 8.301558 5.975280 9.575394 10.290133 8.088953 5.632036 9.765188 8.001741 6.740895 3.790569 10.423095 11.704350 2.449329 11.812756 12.399684 1.409227 2.833206 0.000000 4.937862 9.659706 6.440931 10.633644 4.393655 6.983055 8.203565 5.745171 8.698765 9.690161 7.235124 6.001346 9.524581 8.333547 7.340388 3.769341 9.257301 11.048263 2.449252 10.663451 11.486756 2.832988 1.407644 2.452397 0.000000 5.135178 10.028527 7.578470 11.300872 5.212130 7.779675 8.868866 6.437081 9.729320 10.607181 8.242234 6.389627 10.272478 8.778830 7.627516 4.283806 10.408742 11.998648 2.828518 11.815657 12.548805 2.449156 2.449100 1.415422 1.416684 0.000000 2.812959 2.681623 6.244181 5.024164 4.477671 3.997543 3.498368 3.480614 6.350122 6.051042 5.498846 2.173693 4.750735 2.199069 1.094904 4.160177 7.744844 7.254837 5.298935 8.708661 8.493381 5.437531 6.590603 6.799567 7.747175 7.841374 0.000000 7.364417 7.335961 2.474609 5.805786 5.336383 4.170282 4.975145 5.126573 2.161092 3.435401 2.679472 6.492115 4.711222 6.395223 7.067822 6.661825 1.094433 3.922038 7.666738 2.191089 3.451754 9.039515 7.463640 10.064628 8.682731 9.910811 8.162160 0.000000 8.333648 5.037297 5.803727 2.433254 7.496424 4.941594 4.161469 6.338971 3.431134 2.159946 4.690872 6.962649 2.672828 5.139260 6.509024 8.528151 3.922020 1.094351 9.942716 3.453275 2.191110 10.976432 10.428820 12.314153 11.829465 12.706888 7.323086 5.015795 0.000000 9.502767 8.306246 4.897186 6.129074 7.681269 5.985989 6.294973 7.205196 3.441914 3.929342 4.680581 8.439925 5.429554 7.717733 8.706587 8.994005 2.173949 3.441045 10.101211 1.095221 2.183545 11.440163 9.978933 12.526472 11.213026 12.427901 9.763174 2.532511 4.361133 0.000000 9.893877 7.396860 6.146009 4.860474 8.535898 6.271371 5.989821 7.671484 3.923291 3.442435 5.414580 8.623877 4.681837 7.230197 8.483488 9.749987 3.438757 2.173627 11.048908 2.183039 1.095335 12.258036 11.230635 13.494074 12.571203 13.641704 9.421868 4.360177 2.530753 2.513292 0.000000 4.886349 0.992646 6.882128 3.561546 5.978233 4.461883 3.278727 4.666470 6.147870 5.360838 5.817836 3.821940 3.865967 1.970578 2.445834 6.048481 7.550322 6.244157 7.345868 8.192963 7.620304 7.651176 8.526144 9.033796 9.781150 10.010892 2.271827 8.237638 5.994752 9.287823 8.380704 0.000000 2.488369 7.178822 6.925317 8.962967 4.058343 6.031616 6.678328 4.628611 8.471027 8.936061 7.051994 3.881372 8.176079 6.131326 4.780742 2.733366 9.532287 10.346557 2.180523 10.856396 11.223540 1.094183 3.452445 2.180675 3.927127 3.444585 4.692149 9.394159 10.817351 11.700484 12.299134 6.954543 0.000000 4.117950 8.240844 4.268773 8.823531 2.651068 5.106346 6.447159 4.066259 6.573305 7.643154 5.139223 4.750124 7.643731 6.857628 6.137637 2.669015 7.074504 8.965420 2.173552 8.479351 9.333206 3.446979 1.094765 3.927724 2.188516 3.450709 6.804203 6.496645 9.799761 9.025737 10.411744 8.548929 4.343602 0.000000 4.908608 9.688430 8.650713 11.399905 5.913183 8.239596 9.055065 6.820462 10.519877 11.161253 9.043219 6.303761 10.540508 8.614862 7.284209 4.676583 11.421250 12.578629 3.441847 12.800870 13.333559 2.172138 3.928408 1.095207 3.444778 2.180033 7.187956 11.101721 13.136908 13.543042 14.424991 9.456281 2.510901 5.022925 0.000000 5.912148 10.509782 6.721383 11.300423 5.058902 7.596902 8.895202 6.460225 9.069441 10.164230 7.653311 6.881594 10.142466 9.155752 8.248065 4.645968 9.473771 11.478040 3.441646 10.864907 11.794365 3.928066 2.170122 3.444646 1.095081 2.181358 8.724319 8.792008 12.321631 11.318654 12.861417 10.693881 5.022208 2.522472 4.349500 0.000000 6.203517 11.105968 8.571214 12.396162 6.288142 8.864339 9.963748 7.529227 10.767682 11.676054 9.285684 7.476299 11.363843 9.866584 8.698252 5.379327 11.398211 13.061408 3.924063 12.805817 13.578960 3.440505 3.440282 2.180462 2.181787 1.095545 8.872720 10.853692 13.784550 13.381187 14.669418 11.064906 4.349436 4.357652 2.510650 2.512593 0.000000 C21H11NO4 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 0 330.22899999999976 AuxInfo=1/0/N:26,24,25,21,20,22,23,18,17,15,19,10,9,14,12,7,6,8,13,11,16,5,2,4,3,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1,25.1/rA:37OOO1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s5s6;;s9;s3s6s9;s1s8;s4s7s10;s2s7;s12s14;s1s5;s9;s10;s16;s17;s18s20;s19;s19;s22;s23;s24s25;s15;s17;s18;s20;s21;s2;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4460678 0.1069681 0.0862783 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= 15931 NPrTT= 84015 LenC2= 12813 LenP2D= 40545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.39D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 262 262 263 263 263 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1160.63437468972 -1160.51596452214 0.118410167579 -1160.15270484976 0.363259672376 -1160.71715991633 -0.564455066566 -1160.92480173282 -0.207641816492 -1160.99237803909 -0.067576306275 -1161.00915845939 -0.016780420293 -1161.01246869280 -0.003310233413 -1161.01334339084 -0.000874698042 -1161.01356785098 -0.000224460135 -1161.01359456561 -0.000026714638 -1161.01359866418 -0.000004098570 -1161.01373706388 -0.000138399699 -1161.01373719282 -0.000000128941 -1161.01373723690 -0.000000044073 -1161.01373759571 -0.000000358817 -1161.01373762098 -0.000000025270 -1161.01373762348 -0.000000002492 -1161.01373762351 -0.000000000037 -1161.01373762364 -0.000000000128 -1161.01373762364 0.000000000003 -1161.01373762 21 1.155548308013e+03 -6.798206514723e+03 2.436502471466e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738148. IVT= 261040 IEndB= 261040 NGot= 939524096 MDV= 143118401 LenX= 143118401 LenY= 143038436 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= 39903 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807488427. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 1.96D+03 2.98D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 6.33D+02 5.88D+00. 111 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 2.25D+00 2.08D-01. 111 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 1.59D-03 3.52D-03. 101 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 5.36D-07 5.99D-05. 31 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 4.22D-11 4.97D-07. 2 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 6.93D-15 7.31D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 578 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 298.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 513.921 -6.996 292.523 -0.003 0.028 89.732 996.526 -72.301 711.750 -0.014 0.138 138.236 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4133.899S 2018-04-25T11:43:41.000+02:00 -18.85079 -18.81664 -18.75635 -18.75314 -14.02219 -10.01236 -10.00776 -9.99692 -9.99684 -9.99600 -9.96539 -9.95248 -9.94819 -9.94696 -9.94341 -9.93125 -9.93079 -9.92616 -9.92542 -9.92495 -9.92456 -9.92348 -9.92273 -9.92198 -9.91994 -9.91907 -1.04827 -1.00156 -0.95222 -0.94819 -0.87510 -0.81511 -0.79951 -0.79398 -0.74373 -0.72547 -0.70178 -0.69700 -0.69246 -0.68922 -0.63321 -0.61434 -0.60325 -0.58264 -0.56854 -0.55929 -0.54811 -0.52628 -0.52120 -0.50766 -0.48230 -0.47702 -0.46983 -0.44994 -0.43987 -0.43833 -0.43020 -0.42237 -0.41464 -0.40732 -0.39910 -0.39439 -0.39375 -0.38986 -0.38937 -0.37357 -0.36562 -0.35760 -0.35306 -0.35001 -0.34548 -0.33121 -0.32867 -0.32692 -0.32574 -0.31634 -0.31211 -0.30905 -0.30106 -0.25336 -0.25221 -0.24664 -0.24389 -0.24257 -0.24010 -0.21067 -0.20596 -0.19915 -0.13785 -0.09955 -0.08165 -0.06010 -0.05294 -0.04135 -0.00416 0.00417 0.01176 0.01539 0.04447 0.06908 0.08557 0.09058 0.09713 0.09987 0.10782 0.12105 0.12502 0.12711 0.13127 0.14199 0.14472 0.14923 0.15233 0.15534 0.15965 0.17690 0.18618 0.18859 0.19453 0.19988 0.20194 0.20468 0.21224 0.22208 0.23210 0.23613 0.24053 0.24644 0.25137 0.25874 0.26117 0.26316 0.26615 0.27349 0.27736 0.28283 0.28959 0.29015 0.29894 0.29964 0.30501 0.31096 0.31980 0.33204 0.33440 0.33542 0.34068 0.34410 0.34608 0.35011 0.35304 0.35926 0.35984 0.36437 0.36614 0.37161 0.37244 0.37431 0.37874 0.38115 0.38811 0.38971 0.39264 0.40092 0.40278 0.40359 0.41417 0.41919 0.42862 0.43534 0.44229 0.44758 0.45901 0.47292 0.47924 0.48071 0.48119 0.49473 0.50341 0.50501 0.51247 0.51291 0.53437 0.55143 0.55730 0.56166 0.56712 0.57742 0.58900 0.60748 0.61241 0.61808 0.62927 0.63132 0.64396 0.65034 0.65741 0.66375 0.66873 0.66989 0.68259 0.69464 0.71497 0.72854 0.75342 0.75950 0.77872 0.78437 0.79977 0.82380 0.82935 0.84313 0.84480 0.85778 0.86713 0.89078 0.89497 0.91400 0.92152 0.93394 0.93692 0.95670 0.96244 0.97119 0.98147 0.99422 1.00452 1.03115 1.03956 1.04785 1.05656 1.07401 1.10778 1.11382 1.12074 1.13425 1.14413 1.15506 1.17433 1.18314 1.19480 1.22053 1.25227 1.25601 1.26808 1.27077 1.33025 1.34219 1.35774 1.47042 1.47508 1.50615 1.66739 1.71687 1.75140 1.78684 22.22263 22.36561 22.42165 22.47496 22.49743 22.53978 22.54122 22.56600 22.57471 22.58458 22.61409 22.64262 22.66582 22.66837 22.69104 22.70136 22.70642 22.72214 22.75947 22.78108 22.78256 31.54998 41.49256 41.52469 41.54025 41.57229 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 O O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.261047 -0.361393 -0.164431 -0.165977 0.035450 0.315034 0.182052 -0.191352 0.270419 0.243382 -0.237223 0.295748 -0.196044 0.159690 -0.616875 0.079477 -0.383089 -0.372835 0.305728 -0.231351 -0.228185 -0.348473 -0.365700 -0.229380 -0.225461 -0.230941 0.254350 0.290292 0.291091 0.238911 0.238463 0.363073 0.260455 0.282717 0.232472 0.235996 0.234956 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O N C C C C C C C C C C C C C C C C C C C C C -0.261047 0.001680 -0.164431 -0.165977 0.035450 0.315034 0.182052 -0.191352 0.270419 0.243382 -0.237223 0.295748 -0.196044 0.159690 -0.362525 0.079477 -0.092797 -0.081743 0.305728 0.007561 0.010278 -0.088018 -0.082983 0.003092 0.010535 0.004015 0.00000 1.19945659e+00 6.26745171e-01 9.61817768e-04 5.13920967e+02 -6.99585360e+00 2.92522984e+02 -2.97371518e-03 2.80090098e-02 8.97323457e+01 -4.6982 -0.8480 -0.0008 -0.0005 0.0005 6.1565 20.4086 31.6050 47.0954 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2148 31.5943 47.0757 61.5786 61.9761 114.0434 120.1713 146.8999 162.7627 189.2090 218.6915 253.9447 268.0101 301.7681 302.5162 342.6410 370.2540 371.9442 378.8498 402.3345 403.4032 418.0926 437.4769 443.7741 464.7522 490.0504 499.5500 517.6511 528.0847 577.9584 613.0355 640.0577 641.3408 674.3842 683.4304 697.3179 698.2216 712.2804 739.4340 757.7437 760.2014 784.1580 804.9154 814.9645 833.7134 835.0840 861.3330 873.0583 873.1957 905.9660 939.9318 947.3479 953.1706 988.0482 993.0366 999.6153 1008.5813 1015.8571 1018.6082 1027.1488 1050.8316 1075.5231 1086.3020 1095.2206 1149.2267 1168.3601 1173.6478 1175.8408 1184.1437 1192.0849 1219.5450 1253.1443 1270.4339 1285.0470 1313.5579 1323.3821 1385.8341 1393.5944 1402.9097 1417.3540 1425.7360 1439.9817 1441.4214 1464.9832 1471.0647 1529.0966 1535.3892 1554.2532 1581.0120 1593.0182 1597.7776 1611.9767 1621.2805 1635.2253 3133.2952 3135.5613 3144.6944 3150.2103 3151.4386 3157.0348 3163.2844 3167.0479 3171.8115 3175.2566 3526.9738 7.6418 8.2434 4.1013 5.7745 7.5448 4.7180 8.5829 6.7395 6.1506 6.2982 7.0398 5.9335 5.9850 7.1782 5.8030 8.9474 10.6271 3.1896 12.2400 2.6218 1.5957 3.7902 7.1706 3.7787 9.8020 4.1043 9.8063 4.3514 8.8723 7.0876 6.4853 5.1558 6.7027 5.9367 6.8434 1.8141 5.4000 7.2515 2.4634 7.1817 3.9799 1.9206 10.2631 2.1676 9.1768 1.6039 1.2463 8.8357 2.6317 6.4656 2.0773 1.4157 8.7833 6.2527 1.3789 1.3905 1.3330 1.3617 3.6530 2.1074 3.1138 3.1293 1.8209 2.2539 1.6006 1.3374 1.4508 1.0586 2.0476 1.5785 2.4793 2.0306 4.0237 4.7151 3.6035 1.4411 8.2517 9.8178 9.9933 3.8292 4.4053 2.5879 2.4899 2.3502 2.6411 7.9323 11.4266 8.9545 6.4516 7.7392 7.7733 6.8048 7.1519 8.6970 1.0856 1.0863 1.0889 1.0933 1.0903 1.0934 1.0945 1.0964 1.1000 1.1008 1.0657 0.0018 0.0048 0.0054 0.0129 0.0171 0.0362 0.0730 0.0857 0.0960 0.1328 0.1984 0.2254 0.2533 0.3851 0.3129 0.6189 0.8584 0.2600 1.0351 0.2500 0.1530 0.3903 0.8086 0.4384 1.2474 0.5807 1.4418 0.6870 1.4578 1.3949 1.4360 1.2445 1.6243 1.5908 1.8833 0.5197 1.5511 2.1676 0.7936 2.4295 1.3551 0.6958 3.9177 0.8482 3.7582 0.6590 0.5448 3.9680 1.1822 3.1267 1.0813 0.7486 4.7017 3.5965 0.8011 0.8187 0.7989 0.8280 2.2332 1.3100 2.0259 2.1328 1.2660 1.5929 1.2455 1.0756 1.1775 0.8623 1.6916 1.3216 2.1726 1.8788 3.8263 4.5876 3.6633 1.4871 9.3372 11.2341 11.5883 4.5323 5.2760 3.1616 3.0479 2.9718 3.3675 10.9275 15.8709 12.7449 9.5014 11.5715 11.6920 10.4180 11.0762 13.7016 6.2792 6.2926 6.3447 6.3925 6.3801 6.4209 6.4524 6.4793 6.5199 6.5391 7.8106 6.4816 2.1660 1.0742 0.3731 0.4134 0.0124 0.3413 0.6321 1.7223 0.1140 0.8613 0.0221 2.0113 2.7853 2.2291 0.2324 2.4723 24.6051 26.6225 6.9258 68.0148 4.7176 16.7162 16.1576 6.0075 4.7732 2.2880 15.1589 0.2923 14.1582 0.5994 12.2330 14.6344 14.8885 13.8827 50.2899 5.9821 4.8010 25.1131 11.3584 41.5931 40.1950 74.3197 32.6105 30.7943 38.1098 0.0023 32.6108 0.1349 38.0508 0.0230 5.1422 38.1799 0.6592 0.0215 4.2179 0.4498 0.0279 45.3693 0.8911 2.3101 99.5001 4.6862 85.3036 36.5971 57.7307 62.3971 0.2981 79.9244 10.1587 1.9476 2.1364 275.3879 526.5005 54.6020 14.2182 4.0696 54.3363 11.8090 32.2527 80.6918 7.1513 23.2727 62.7430 3.5257 62.3970 40.2870 293.0922 3.2089 7.7428 9.2032 4.5861 50.5503 46.5062 0.5321 4.2748 10.3074 3.9815 8.7374 18.7333 1.4870 11.7399 38.0417 25.9821 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