Gaussian 09 GINC-KIMIK2077 CBGUSER 000289412 EM64L-G09RevD.01 27-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 318.2431999999998 0 1 AuxInfo=1/0/N:23,22,19,20,14,15,16,10,21,6,7,5,4;17,18,12,11,13,9,8,2,3,1/E:(3,4)(5,6);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.1;1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.3/rA:40S3OO1OO1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s6;;s1;s7;s9;s9;s8s11;s10;s10;;s12;s13s17;s14s16;s15s16;s4s5s16;s4;s22;s6;s11;s2;s12;s14;s15;s17;s19;s20;s18;s8;s8;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-782.inp" -scrdir="/scratch/" chk=000289412.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 000289412 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 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 4 4 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 16 17 17 18 19 20 22 22 22 23 23 23 2 3 9 26 21 22 21 7 24 10 26 13 34 35 11 12 14 15 13 25 17 27 18 19 28 20 29 19 20 21 18 30 33 31 32 23 36 37 38 39 40 1.8951 1.6364 1.8857 0.9761 1.3955 1.4988 1.2563 1.2761 1.0704 1.4512 1.7687 1.4012 1.0162 1.0139 1.422 1.389 1.4256 1.4132 1.4282 1.0979 1.4137 1.1357 1.4295 1.4094 1.0924 1.4053 1.097 1.4176 1.4223 1.4989 1.415 1.0983 1.0978 1.0948 1.0942 1.5306 1.1048 1.1016 1.1066 1.104 1.102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 21 7 6 6 10 13 13 34 1 1 11 7 7 14 9 9 13 9 9 17 8 8 11 10 10 19 10 10 20 19 19 20 12 12 18 13 13 17 14 14 16 15 15 16 4 4 5 4 4 4 23 23 36 22 22 22 38 38 39 1 1 1 2 4 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 22 22 22 23 23 23 23 23 23 3 9 9 26 22 24 10 26 26 34 35 35 11 12 12 14 15 15 13 25 25 17 27 27 11 18 18 19 28 28 20 29 29 20 21 21 18 30 30 17 33 33 16 31 31 16 32 32 5 16 16 23 36 37 36 37 37 38 39 40 39 40 40 110.3605 93.7116 104.1607 100.3066 116.372 111.7924 125.019 117.8811 116.7323 119.8506 120.6864 119.4175 118.0957 118.1419 123.5005 115.9149 122.6602 121.3047 118.2628 120.807 120.8391 118.0993 119.1561 122.6099 120.5867 120.7418 118.6708 118.7601 119.5327 121.6938 119.3766 120.9125 119.7 120.2735 118.0319 121.6897 120.5906 119.5903 119.8178 120.8135 119.4118 119.7507 120.2132 120.9242 118.8476 119.9782 120.9123 119.1044 123.6522 111.7841 124.5618 110.5603 108.4054 103.5182 111.5325 112.2402 110.2386 109.5626 110.9866 110.9092 108.0523 108.1459 109.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A64 A65 2 2 26 26 7 7 28 28 -1 -2 170.9274 estimate D2E/DX2|estimate D2E/DX2 183.9775 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 3 9 2 2 3 3 1 1 22 22 21 21 21 24 24 6 6 26 26 34 34 35 35 1 1 12 12 1 1 11 11 7 7 15 15 7 7 14 14 9 9 25 25 9 9 27 27 8 8 11 11 10 10 28 28 10 10 29 29 20 20 21 21 19 19 21 21 19 19 20 20 12 12 30 30 4 4 4 36 36 36 37 37 37 1 1 1 1 1 1 2 2 4 4 4 4 4 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 22 2 2 9 9 9 9 7 7 21 21 22 22 22 7 7 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 18 18 18 18 23 23 23 23 23 23 23 23 23 26 26 11 12 11 12 6 10 5 16 23 36 37 10 26 14 15 14 15 11 18 11 18 13 25 13 25 17 27 17 27 19 28 19 28 20 29 20 29 8 18 8 18 18 30 18 30 17 33 17 33 16 31 16 31 16 32 16 32 14 31 14 31 15 32 15 32 4 5 4 5 13 33 13 33 38 39 40 38 39 40 38 39 40 -89.6214 163.7858 -59.0946 126.5763 -171.1778 14.4932 -17.0612 169.1007 -1.9456 178.5386 -86.1647 36.379 153.4419 1.3075 -171.484 -159.6055 24.3341 13.2607 -162.7998 178.4584 -1.8632 0.9234 -179.3982 -175.187 8.254 -1.1849 -177.7439 173.5286 -2.3648 -0.4709 -176.3643 -179.9249 1.3844 -3.8066 177.5027 178.5421 -0.2537 2.6896 -176.1061 -177.5395 2.7755 -0.9817 179.3333 0.4815 -179.0937 176.2239 -3.3514 177.4911 -0.7255 -2.8244 178.959 2.6281 -178.7957 -178.7108 -0.1345 -0.3867 -179.5576 178.4239 -0.747 -0.4109 -179.0166 178.8017 0.1961 -0.7417 178.4442 -179.925 -0.7391 -178.832 1.6574 0.3689 -179.1418 1.1815 179.3921 -179.2442 -1.0336 -175.3595 -56.1145 65.3278 63.9425 -176.8124 -55.3702 -60.3291 58.9159 -179.6419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 240 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 40 40 40 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= 15576 NPrTT= 79139 LenC2= 11145 LenP2D= 33897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.53D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00227 0.00359 0.00385 0.00477 0.00639 0.00714 0.00860 0.01420 0.01517 0.01565 0.01585 0.01671 0.01683 0.01700 0.01726 0.01755 0.01773 0.01826 0.01843 0.01861 0.01894 0.01902 0.01939 0.01961 0.01982 0.02016 0.02057 0.02083 0.02305 0.02822 0.03542 0.03642 0.04657 0.05016 0.05400 0.05513 0.05728 0.05890 0.08411 0.11506 0.11651 0.13724 0.14679 0.15835 0.15890 0.15969 0.15998 0.15999 0.16007 0.16015 0.16023 0.16059 0.16107 0.16144 0.16290 0.17472 0.17738 0.20035 0.20933 0.21385 0.22178 0.22656 0.22895 0.23255 0.23477 0.24077 0.24201 0.24890 0.25016 0.25070 0.25275 0.25337 0.26260 0.27117 0.28470 0.29610 0.32179 0.32603 0.32803 0.32977 0.33191 0.33243 0.33489 0.33555 0.33886 0.33923 0.33980 0.34048 0.34259 0.34326 0.34612 0.37271 0.38853 0.39027 0.39487 0.40036 0.41465 0.42453 0.42616 0.42862 0.43062 0.43861 0.44566 0.44914 0.44960 0.45325 0.45515 0.46478 0.47516 0.51357 0.54708 0.71942 0.80968 0.82476 RFO step: Lambda=-7.01916429D-08. 1 2 0.00096418 0.00000045 0.00000052 0.00000041 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 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 3.48829 3.12927 3.56899 1.96541 2.63924 2.82832 2.37246 2.43377 2.02172 2.74076 3.18582 2.63595 1.91896 1.91916 2.65031 2.65399 2.68193 2.68907 2.69368 2.07034 2.67435 2.06856 2.69807 2.66114 2.07926 2.65460 2.07334 2.68119 2.68576 2.82683 2.66227 2.07056 2.07304 2.06803 2.06516 2.89313 2.08635 2.08181 2.08970 2.08561 2.08363 1.90879 1.62421 1.80867 1.86141 2.02992 1.95875 2.14509 2.04162 2.09022 2.10864 2.10918 2.06389 2.07843 2.04040 2.16381 2.03985 2.12622 2.11647 2.06932 2.10712 2.10573 2.04122 2.09614 2.14545 2.10391 2.10868 2.07058 2.07075 2.10268 2.10944 2.08400 2.10917 2.08892 2.09642 2.06234 2.12429 2.11399 2.08652 2.08268 2.10739 2.08397 2.09180 2.10537 2.10419 2.07356 2.09257 2.11074 2.07973 2.15338 1.95150 2.17828 1.93389 1.89163 1.80578 1.94344 1.95821 1.92531 1.91184 1.93740 1.93487 1.88822 1.88728 1.90294 3.02968 3.04609 -1.11727 -2.96034 -0.96879 2.20698 -2.90213 0.27364 -1.82340 1.44808 -0.01665 3.13139 -1.48876 0.64853 2.69248 -0.05409 -3.07520 2.64655 -0.53312 -0.61874 2.48477 3.11213 -0.02489 0.02991 -3.10711 -3.10902 0.08065 -0.00418 -3.09770 3.10609 -0.06399 0.00051 3.11361 -3.13518 -0.02062 0.04427 -3.12436 -3.12726 -0.03608 -0.02540 3.06577 -3.12739 0.00973 -0.03383 3.10329 -0.00264 3.13774 -3.11487 0.02551 3.12505 -0.00886 -0.01205 3.13722 -0.03214 3.12212 3.13659 0.00767 -0.00595 3.11724 -3.09772 0.02548 0.00173 3.13087 -3.12260 0.00654 0.01770 -3.10583 3.14140 0.01788 3.11384 -0.02119 -0.01020 3.13795 0.00857 -3.14073 -3.13182 0.00206 -3.05576 -0.97168 1.14607 1.12059 -3.07852 -0.96076 -1.04707 1.03701 -3.12843 -0.00002 -0.00004 0.00005 0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00002 -0.00005 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00008 0.00001 -0.00001 0.00000 0.00003 -0.00002 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-0.00007 3.48801 3.12916 3.56931 1.96557 2.63923 2.82833 2.37246 2.43373 2.02170 2.74084 3.18424 2.63601 1.91895 1.91915 2.65030 2.65394 2.68198 2.68903 2.69368 2.07034 2.67435 2.06857 2.69806 2.66106 2.07921 2.65463 2.07333 2.68124 2.68571 2.82686 2.66230 2.07055 2.07304 2.06802 2.06516 2.89316 2.08633 2.08180 2.08969 2.08560 2.08364 1.90873 1.62420 1.80858 1.86132 2.02997 1.95867 2.14503 2.04189 2.09000 2.10860 2.10912 2.06397 2.07845 2.04031 2.16388 2.03998 2.12602 2.11656 2.06925 2.10715 2.10577 2.04123 2.09611 2.14548 2.10391 2.10866 2.07061 2.07069 2.10256 2.10961 2.08396 2.10912 2.08901 2.09648 2.06226 2.12432 2.11395 2.08654 2.08270 2.10740 2.08397 2.09179 2.10536 2.10427 2.07348 2.09254 2.11075 2.07975 2.15342 1.95151 2.17824 1.93379 1.89163 1.80580 1.94348 1.95822 1.92534 1.91191 1.93735 1.93484 1.88825 1.88725 1.90295 3.02947 3.04626 -1.11759 -2.96055 -0.96854 2.20723 -2.90180 0.27397 -1.82274 1.44862 -0.01714 3.13101 -1.48912 0.64816 2.69215 -0.05457 -3.07568 2.64646 -0.53282 -0.61879 2.48511 3.11175 -0.02538 0.02995 -3.10718 -3.10888 0.08072 -0.00405 -3.09763 3.10605 -0.06392 0.00047 3.11369 -3.13492 -0.02065 0.04414 -3.12477 -3.12740 -0.03636 -0.02514 3.06590 -3.12761 0.00962 -0.03398 3.10324 -0.00273 3.13777 -3.11507 0.02543 3.12516 -0.00881 -0.01205 3.13716 -0.03217 3.12191 3.13686 0.00776 -0.00620 3.11702 -3.09784 0.02538 0.00176 3.13109 -3.12286 0.00646 0.01780 -3.10575 -3.14138 0.01826 3.11288 -0.02204 -0.01146 3.13681 0.00867 -3.14058 -3.13183 0.00211 -3.05582 -0.97169 1.14604 1.12057 -3.07848 -0.96076 -1.04716 1.03697 -3.12849 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000013 0.004463 0.000964 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.132452e-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 1 2 4 4 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 16 17 17 18 19 20 22 22 22 23 23 23 2 3 9 26 21 22 21 7 24 10 26 13 34 35 11 12 14 15 13 25 17 27 18 19 28 20 29 19 20 21 18 30 33 31 32 23 36 37 38 39 40 1.8459 1.6559 1.8886 1.04 1.3966 1.4967 1.2555 1.2879 1.0698 1.4503 1.6859 1.3949 1.0155 1.0156 1.4025 1.4044 1.4192 1.423 1.4254 1.0956 1.4152 1.0946 1.4278 1.4082 1.1003 1.4048 1.0972 1.4188 1.4212 1.4959 1.4088 1.0957 1.097 1.0944 1.0928 1.531 1.1041 1.1016 1.1058 1.1037 1.1026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 21 7 6 6 10 13 13 34 1 1 11 7 7 14 9 9 13 9 9 17 8 8 11 10 10 19 10 10 20 19 19 20 12 12 18 13 13 17 14 14 16 15 15 16 4 4 5 4 4 4 23 23 36 22 22 22 38 38 39 1 1 1 2 4 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 22 22 22 23 23 23 23 23 23 3 9 9 26 22 24 10 26 26 34 35 35 11 12 12 14 15 15 13 25 25 17 27 27 11 18 18 19 28 28 20 29 29 20 21 21 18 30 30 17 33 33 16 31 31 16 32 32 5 16 16 23 36 37 36 37 37 38 39 40 39 40 40 109.3658 93.0603 103.6293 106.6508 116.3056 112.2281 122.9045 116.9763 119.7606 120.8162 120.8468 118.2524 119.0852 116.9061 123.9773 116.8749 121.8235 121.2648 118.5632 120.729 120.6496 116.9533 120.0999 122.9255 120.5452 120.8187 118.6356 118.6451 120.4744 120.862 119.4045 120.8463 119.6865 120.116 118.1635 121.7129 121.1229 119.5486 119.3285 120.7445 119.4028 119.8512 120.6288 120.5611 118.8062 119.8957 120.9365 119.1595 123.3799 111.8129 124.8061 110.8039 108.3822 103.4637 111.3511 112.197 110.3123 109.5405 111.0047 110.8601 108.1871 108.1334 109.0303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A64 2 26 7 28 -1 173.588 -DE/DX|=|-0.0001 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 3 9 2 2 3 3 1 1 22 22 21 21 21 24 24 6 6 26 26 34 34 35 35 1 1 12 12 1 1 11 11 7 7 15 15 7 7 14 14 9 9 25 25 9 9 27 27 8 8 11 11 10 10 28 28 10 10 29 29 20 20 21 21 19 19 21 21 19 19 20 20 12 12 30 30 4 4 4 36 36 36 37 37 1 1 1 1 1 1 2 2 4 4 4 4 4 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 2 2 9 9 9 9 7 7 21 21 22 22 22 7 7 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 18 18 18 18 23 23 23 23 23 23 23 23 26 26 11 12 11 12 6 10 5 16 23 36 37 10 26 14 15 14 15 11 18 11 18 13 25 13 25 17 27 17 27 19 28 19 28 20 29 20 29 8 18 8 18 18 30 18 30 17 33 17 33 16 31 16 31 16 32 16 32 14 31 14 31 15 32 15 32 4 5 4 5 13 33 13 33 38 39 40 38 39 40 38 39 -64.0147 -169.6147 -55.5073 126.4508 -166.2797 15.6784 -104.4729 82.9687 -0.954 179.4157 -85.2995 37.1582 154.268 -3.0991 -176.1959 151.6363 -30.5455 -35.4514 142.3668 178.3117 -1.4262 1.7137 -178.0241 -178.134 4.6207 -0.2397 -177.485 177.9657 -3.6666 0.0292 178.397 -179.6324 -1.1814 2.5364 -179.0126 -179.1785 -2.0674 -1.4554 175.6557 -179.186 0.5576 -1.9384 177.8052 -0.1515 179.7793 -178.4691 1.4617 179.0524 -0.5077 -0.6904 179.7495 -1.8417 178.8842 179.7135 0.4395 -0.3411 178.6049 -177.4861 1.4598 0.0991 179.3857 -178.9121 0.3746 1.014 -177.9507 -180.0108 1.0244 178.41 -1.2141 -0.5845 179.7914 0.4911 -179.9508 -179.4398 0.1183 -175.0824 -55.6733 65.665 64.205 -176.3859 -55.0476 -59.993 59.4161 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 318.2431999999998 AuxInfo=1/0/N:23,22,19,20,14,15,16,10,21,6,7,5,4;17,18,12,11,13,9,8,2,3,1/E:(3,4)(5,6);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.1;1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.3/rA:40S3OO1OO1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s6;;s1;s7;s9;s9;s8s11;s10;s10;;s12;s13s17;s14s16;s15s16;s4s5s16;s4;s22;s6;s11;s2;s12;s14;s15;s17;s19;s20;s18;s8;s8;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.895067 0.000000 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1.069847 1.961050 9.576138 7.071425 2.491604 7.521505 8.017833 8.872677 3.807388 2.555575 4.815749 9.281683 9.663332 4.781388 3.875767 6.231824 8.051898 8.536475 0.000000 2.967989 2.802087 4.456460 10.967253 10.286949 5.935712 5.405400 2.705495 2.176582 6.410714 1.095576 3.461471 2.196448 6.369590 7.645769 8.671913 3.926226 3.455183 7.601273 8.685421 9.969476 12.316168 13.141077 6.996174 0.000000 2.364181 1.040049 3.053177 7.573085 7.277054 2.543743 1.685862 6.248286 3.644922 2.715326 4.096565 4.668434 5.421914 3.050142 3.953852 5.274827 5.847879 6.165677 4.421625 5.081351 6.708386 9.009296 9.746979 3.499423 3.748323 0.000000 2.904329 4.098230 2.430485 9.412477 7.904668 7.091604 6.003479 5.358771 2.170861 6.161173 3.455967 1.094636 3.964065 5.189106 7.489619 7.230705 2.210222 3.465955 5.851532 7.948640 8.107080 10.477141 11.116473 7.897199 4.343486 4.773347 0.000000 3.066257 3.088537 2.084107 5.837628 4.971753 3.867670 2.655514 7.777956 4.370980 2.192881 5.454436 4.663611 6.620695 1.100298 3.472852 3.457533 5.973063 6.825877 2.187094 3.949694 4.687178 7.136412 7.722100 4.309360 5.599677 2.684728 4.156725 0.000000 6.379414 5.236387 6.227723 4.806826 5.845642 2.766727 2.765883 10.265426 7.761130 2.197660 8.293280 8.496383 9.516091 3.470980 1.097162 3.439510 9.680958 10.143545 3.929735 2.168806 4.713689 6.268980 6.966950 2.150233 7.922444 4.281795 8.288802 4.379504 0.000000 4.993022 5.846590 4.935977 11.363144 9.787821 9.224258 8.159123 4.619172 3.403150 8.372043 3.927046 2.175490 3.452565 7.458695 9.634654 9.330723 1.095691 2.167367 8.024195 10.060309 10.086280 12.326651 13.099390 10.100350 5.021828 6.730868 2.550886 6.509744 10.382148 0.000000 5.439852 5.452595 4.081448 4.045253 2.553232 5.739342 4.621467 9.755156 6.410095 3.432522 7.578688 6.268465 8.540096 2.178950 3.927481 2.169563 7.395235 8.442843 1.094352 3.443868 2.676496 5.064466 5.616309 5.794210 7.887354 5.057186 5.512583 2.529080 5.023707 7.619449 0.000000 7.777897 6.880190 7.123373 2.392744 4.012348 5.067615 4.683503 11.803327 9.037792 3.441254 9.792327 9.440759 10.907258 3.941671 2.178543 2.174343 10.583752 11.261529 3.444351 1.092834 2.758540 3.796917 4.570751 4.446507 9.649029 6.043397 9.013636 5.041897 2.510109 11.076793 4.334043 0.000000 5.765062 6.189863 6.352499 12.832324 11.558941 9.729245 8.840227 2.691897 3.877336 9.348204 3.448107 3.448879 2.186277 8.744648 10.582302 10.745217 2.174099 1.097008 9.530636 11.220763 11.664392 13.905796 14.812859 10.712802 4.365772 7.213689 4.372575 7.852961 11.134598 2.491540 9.348707 12.200935 0.000000 6.214232 6.182579 7.305163 13.655385 12.743861 9.509880 8.873785 1.015469 4.531719 9.670901 3.372686 4.861798 2.104318 9.419857 10.836354 11.516561 4.070539 2.670271 10.421760 11.698965 12.618841 14.861517 15.838769 10.548507 3.717395 7.201927 5.946524 8.624325 11.161916 4.775427 10.488042 12.625479 2.474909 0.000000 5.373510 5.108716 6.724419 12.998613 12.308663 8.171465 7.699248 1.015574 4.053287 8.668631 2.664083 4.866526 2.104713 8.631503 9.807419 10.803586 4.565268 3.377523 9.774798 10.810868 12.032673 14.299325 15.246462 9.223361 2.488908 6.062102 5.939886 7.896541 10.013915 5.514128 10.003696 11.718468 3.704270 1.743243 0.000000 10.157003 9.696477 8.942618 2.121596 2.445523 9.026611 8.242428 13.946815 11.018317 6.798868 12.026262 10.848636 12.865018 6.324559 6.133851 4.018783 11.769144 12.732529 4.989477 4.752336 2.577705 1.104050 2.189436 8.604545 12.257395 9.150895 10.153248 7.152932 6.840929 11.857663 4.898454 4.466625 13.504037 14.593960 14.156743 0.000000 10.845946 10.161390 9.807476 2.054619 3.757474 8.943476 8.372407 14.650579 11.839638 6.976565 12.741407 11.860180 13.659056 6.866425 5.988677 4.423237 12.837028 13.692666 5.698978 4.617603 3.280074 1.101646 2.198156 8.360614 12.827726 9.495617 11.252182 7.844553 6.437168 13.046079 5.928222 3.940237 14.503329 15.344044 14.745286 1.810242 0.000000 11.817037 11.485720 10.558268 3.444645 4.141968 10.243089 9.661865 16.060441 12.913797 8.237779 13.986572 12.789694 14.939366 7.892375 7.434483 5.546949 13.822300 14.848292 6.600501 6.061977 4.200000 2.167780 1.105824 9.626537 14.160449 10.812311 12.014819 8.753421 8.015892 13.921410 6.555950 5.577423 15.678857 16.768302 16.228285 2.552201 2.536125 0.000000 10.916257 10.523237 9.783621 2.726864 4.013639 8.863598 8.434870 15.370079 12.191927 7.072643 13.219591 12.241146 14.285133 6.945898 6.162060 4.645591 13.379677 14.345620 5.814943 4.876360 3.622881 2.184779 1.103655 8.152803 13.278544 9.747062 11.516321 7.882311 6.640579 13.608183 6.016799 4.321872 15.248964 16.147828 15.445090 3.107364 2.553648 1.789624 0.000000 10.286300 10.122896 8.972240 2.803383 2.865515 9.000206 8.358059 14.740334 11.443672 6.949075 12.576972 11.309425 13.569264 6.464844 6.349437 4.311112 12.399788 13.471690 5.174837 5.047526 3.045303 2.182168 1.102611 8.455432 12.774527 9.461377 10.492526 7.249527 7.074817 12.512219 5.058121 4.841071 14.338546 15.474078 14.924581 2.512627 3.111009 1.788172 1.796494 0.000000 0.4678605 0.0754633 0.0690040 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= 251 251 251 251 251 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 15576 NPrTT= 79139 LenC2= 11541 LenP2D= 34996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.66D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 248 248 248 248 248 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1442.81431839525 -1441.84056403500 0.973754360249 -1442.47043969521 -0.629875660204 -1439.55579550960 2.914644185608 -1443.35317930544 -3.797383795846 -1443.27768418713 0.075495118316 -1443.43184093803 -0.154156750907 -1443.47559382551 -0.043752887479 -1443.47789386523 -0.002300039720 -1443.47877181330 -0.000877948071 -1443.47887833348 -0.000106520175 -1443.47889460709 -0.000016273612 -1443.47885238857 0.000042218524 -1443.47885325979 -0.000000871225 -1443.47884663765 0.000006622144 -1443.47885443442 -0.000007796778 -1443.47885614519 -0.000001710762 -1443.47885618702 -0.000000041836 -1443.47885618885 -0.000000001823 -1443.47885618904 -0.000000000189 -1443.47885618912 -0.000000000087 -1443.47885618906 0.000000000060 -1443.47885619 22 1.437454238604e+03 -7.042366242976e+03 2.333991549482e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.30988958e+00 -1.47870629e+00 6.86479845e-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 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002165614 -0.001070174 -0.003265114 0.025872138 -0.006885234 -0.029722957 0.001630403 0.002487408 -0.000674609 -0.000017899 -0.000281238 -0.000796146 0.000305201 0.000547011 0.000874592 -0.002253865 0.000796271 0.010313102 0.000815692 -0.004808502 -0.016778247 0.004152186 0.005907554 -0.000347259 -0.010814479 -0.021900225 0.003681160 0.003616174 0.000424192 -0.004873288 0.002752126 0.010979398 -0.001962653 0.016982719 0.028228547 0.007116225 -0.001494563 -0.001492708 0.003420370 -0.003217285 0.000586859 0.007351645 -0.004568298 0.000212423 0.002532999 -0.001765122 0.000640217 0.002094131 -0.000747393 -0.005352125 -0.002828624 -0.000522457 0.005426965 -0.001371828 0.003836363 0.000190440 -0.001531615 -0.001544773 0.000716228 -0.000442163 0.000423227 -0.000452342 0.000044775 -0.000052569 -0.000635711 -0.000051484 -0.000705979 0.000378675 0.000520126 0.001249662 0.000067424 0.003824416 0.001116283 0.000986220 -0.000676436 -0.024322751 0.007994153 0.032433123 -0.008651339 -0.019951097 -0.009271193 0.001931077 0.000179752 -0.001147166 -0.000046902 0.000292725 0.000217227 -0.001228317 -0.001602077 0.000810305 -0.000222111 0.000084034 0.000405650 0.000431154 -0.000264127 -0.000798453 0.000104130 0.000020503 0.000542022 -0.001410927 -0.001300780 0.001042835 -0.000646318 -0.001317230 -0.000270314 0.000298159 0.000470149 0.000165774 0.000148899 0.000084885 0.000044939 0.000506023 -0.000235960 -0.000015547 0.000055994 -0.000229348 -0.000266216 0.000171351 0.000076847 -0.000344104 0.032433123 0.007373284 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1443.49018993234 -1443.49019242652 -0.000002494175 -1443.49014729491 0.000045131607 -1443.49019422002 -0.000046925108 -1443.49031566824 -0.000121448228 -1443.49031780440 -0.000002136159 -1443.49031489653 0.000002907872 -1443.49031820273 -0.000003306198 -1443.49031839053 -0.000000187799 -1443.49031839163 -0.000000001097 -1443.49031839201 -0.000000000387 -1443.49031839200 0.000000000008 -1443.49031839203 -0.000000000030 -1443.49031839 13 1.437454790247e+03 -7.130007921424e+03 2.377994057804e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.204947 -18.814153 -18.768287 -18.747301 -18.736166 -14.092800 -14.073523 -14.011064 -10.039016 -9.970426 -9.964213 -9.957004 -9.948336 -9.943956 -9.938064 -9.930342 -9.929374 -9.926831 -9.907535 -9.906976 -9.903895 -9.899868 -9.897237 -7.799311 -5.820446 -5.818385 -5.811655 -1.014579 -0.979772 -0.937702 -0.911482 -0.853882 -0.844414 -0.812610 -0.768080 -0.743294 -0.707052 -0.706578 -0.691648 -0.665967 -0.657258 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0.350452 0.356387 0.365046 0.367414 0.375747 0.381460 0.382915 0.389504 0.394793 0.396846 0.399424 0.404552 0.412240 0.418470 0.424758 0.428083 0.431404 0.438219 0.450907 0.451988 0.453878 0.460410 0.468505 0.473399 0.476110 0.483704 0.492800 0.507255 0.517194 0.519234 0.529044 0.544061 0.555240 0.572518 0.594395 0.600383 0.609911 0.620427 0.624729 0.638892 0.644243 0.664303 0.667940 0.675166 0.693347 0.709884 0.713302 0.726798 0.738169 0.759017 0.764675 0.781984 0.808221 0.812940 0.822777 0.838136 0.847526 0.866094 0.877824 0.882829 0.891972 0.905549 0.909669 0.921633 0.933365 0.943818 0.951008 0.957305 0.966129 0.993933 1.002756 1.022189 1.037420 1.050861 1.055190 1.060289 1.074459 1.082856 1.090604 1.102703 1.109232 1.129086 1.154285 1.176021 1.216423 1.238128 1.241025 1.262133 1.281981 1.307593 1.367822 1.391482 1.407841 1.447574 1.466789 1.563942 1.663700 1.674553 1.748271 5.052887 5.103191 5.129206 7.388672 22.245595 22.280478 22.466980 22.482559 22.543990 22.552073 22.561739 22.564330 22.606410 22.637607 22.648611 22.685904 22.701162 22.764928 22.777984 31.324898 31.485420 31.489843 41.446165 41.505618 41.520312 41.548289 191.629869 121.096917 29.115779 29.117015 29.118498 29.120102 22.045830 22.048043 22.047087 15.956233 15.954834 15.959680 15.958033 15.953658 15.954592 15.954349 15.954220 15.953823 15.953393 15.956193 15.954389 15.955406 15.956828 15.954876 18.402216 17.465938 17.468262 17.478294 2.482123 2.129072 2.809198 2.546813 2.785379 1.846562 1.560746 1.619312 1.755664 1.603341 1.619525 1.835229 1.726232 1.809339 2.354140 1.734155 1.504243 1.632186 1.507454 1.706436 1.230056 1.741751 1.564146 1.350884 1.418390 1.492429 1.445275 1.564354 1.602033 1.438509 1.299189 1.908030 1.364081 1.496255 1.663619 1.521314 1.317488 1.353435 1.574639 1.270588 1.451836 1.870716 1.550664 1.390166 1.560691 1.433277 1.508622 1.503723 1.862432 2.063518 1.299095 2.183232 1.315004 1.454801 2.448791 1.441667 2.146608 2.000103 2.330648 2.378164 1.495535 1.930953 1.992835 2.557668 1.439139 1.651456 1.939943 2.068327 2.396424 2.728098 2.192457 1.496583 1.267070 1.469954 1.665623 1.355062 1.169319 1.193788 1.735441 1.430386 1.996223 1.742760 1.234980 1.241637 1.134440 1.353460 1.515279 1.304646 1.489907 1.559874 1.769170 1.374826 1.328091 1.794904 1.703523 1.563864 1.674223 1.075115 1.336979 1.269570 1.579323 1.492029 1.460575 1.510803 1.466858 1.569861 1.700743 1.723838 1.362721 1.340962 1.422898 1.322499 1.460581 1.570328 1.573221 1.756079 1.592526 1.491495 1.719994 1.581368 1.984838 1.875666 1.745309 1.790045 2.092080 1.788580 1.927592 2.200845 1.907231 2.049247 2.141268 1.971658 1.849984 2.083630 2.006333 2.403795 2.059024 1.997024 1.878575 2.255005 2.346701 2.063538 1.900784 1.741415 2.158072 1.903281 2.164285 2.226318 2.323789 2.403591 2.452916 2.407317 2.191145 2.417029 3.220416 2.496248 2.894994 2.739477 2.172196 2.214008 2.232973 2.264395 2.326498 2.354470 2.801196 2.643059 2.590350 2.510647 2.577242 2.482182 2.499087 2.730476 2.640038 2.756360 2.776343 2.520570 2.921050 2.782583 2.766876 2.769950 3.165513 2.804191 2.848106 2.830115 2.947026 2.881875 2.962721 2.940403 3.037611 2.880216 3.046617 2.984126 2.990572 2.993392 2.959468 2.604555 2.599997 2.804634 2.857741 2.725917 2.716376 2.901233 2.562516 3.135497 2.856346 3.145789 2.759250 2.721149 2.891167 3.165580 4.052044 3.302235 3.217007 3.159798 4.284011 4.968862 4.939485 5.357529 13.833549 13.834768 13.863418 29.736310 57.411717 57.409680 57.410161 57.405919 57.407514 57.406329 57.406074 57.403214 57.380847 57.390768 57.394193 57.396923 57.397498 57.383553 57.383159 80.094158 80.047937 80.070849 105.854730 105.848857 105.848915 105.840176 495.297063 1.437454790247D+03 PT21758S 2018-04-27T15:58:16.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S O O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.729648 -0.642747 -0.576686 -0.287697 -0.245190 -0.194838 -0.217675 -0.702359 -0.089966 0.311918 -0.403560 -0.272639 0.515023 -0.326470 -0.329977 0.246116 -0.181301 -0.411861 -0.330994 -0.324103 0.198592 -0.257974 -0.661282 0.207207 0.246558 0.417354 0.270988 0.291976 0.234340 0.227770 0.280942 0.279271 0.217609 0.306918 0.309547 0.238327 0.225382 0.221830 0.228518 0.251488 0.00000 -14.09280 -14.07352 -14.01106 -10.03902 -9.97043 -9.96421 -9.95700 -9.94834 -9.94396 -9.93806 -9.93034 -9.92937 -9.92683 -9.90753 -9.90698 -9.90389 -9.89987 -9.89724 -7.79931 -5.82045 -5.81838 -5.81166 -1.01458 -0.97977 -0.93770 -0.91148 -0.85388 -0.84441 -0.81261 -0.76808 -0.74329 -0.70705 -0.70658 -0.69165 -0.66597 -0.65726 -0.62147 -0.60286 -0.58232 -0.56254 -0.55523 -0.53888 -0.51788 -0.51709 -0.48106 -0.47661 -0.47033 -0.44877 -0.43125 -0.42916 -0.42441 -0.41858 -0.41213 -0.40644 -0.40028 -0.39595 -0.39323 -0.39044 -0.37956 -0.37112 -0.36559 -0.35390 -0.35192 -0.34692 -0.33648 -0.33358 -0.33078 -0.32736 -0.32206 -0.31119 -0.30183 -0.29228 -0.27413 -0.26585 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0.84753 0.86609 0.87782 0.88283 0.89197 0.90555 0.90967 0.92163 0.93337 0.94382 0.95101 0.95730 0.96613 0.99393 1.00276 1.02219 1.03742 1.05086 1.05519 1.06029 1.07446 1.08286 1.09060 1.10270 1.10923 1.12909 1.15428 1.17602 1.21642 1.23813 1.24103 1.26213 1.28198 1.30759 1.36782 1.39148 1.40784 1.44757 1.46679 1.56394 1.66370 1.67455 1.74827 5.05289 5.10319 5.12921 7.38867 22.24560 22.28048 22.46698 22.48256 22.54399 22.55207 22.56174 22.56433 22.60641 22.63761 22.64861 22.68590 22.70116 22.76493 22.77798 31.32490 31.48542 31.48984 41.44617 41.50562 41.52031 41.54829 191.62987 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 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5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74127 1.22699 0.98223 1.00248 1.16230 0.79524 1.79664 1.79304 1.79756 0.21011 0.21076 0.21005 0.68221 0.63530 0.69592 0.43799 0.40024 0.47855 1.13260 0.85919 0.95667 0.97671 1.18140 1.01933 1.14426 0.49221 0.45610 0.42220 1.13281 0.85901 0.97166 1.02068 1.02237 1.09172 1.15518 0.42032 0.46087 0.48760 1.13240 0.85929 0.94915 0.90237 0.97897 1.24103 1.19495 0.17050 0.46168 0.39858 1.13254 0.85915 0.97579 0.85920 1.30445 1.02422 1.04527 0.44689 0.35262 0.24459 1.16023 0.82992 0.93313 0.86428 1.08226 0.81240 0.88370 0.29269 0.25312 0.07962 1.15994 0.83009 0.89685 0.82120 1.03329 0.82316 0.99578 0.30345 0.29832 0.08738 1.15902 0.83143 0.81003 0.75559 1.14534 1.03170 0.98048 0.45752 0.30416 0.22558 1.17447 0.81391 0.75216 0.59209 0.84159 0.85403 0.86986 0.15344 0.05646 -0.01175 1.17443 0.81400 0.77101 0.35262 0.83702 0.81260 0.91990 -0.06048 0.16473 -0.11101 1.17428 0.81413 0.74396 0.53787 0.84224 0.87069 0.93044 0.17695 0.12040 0.17242 1.17434 0.81414 0.74843 0.54435 0.83804 0.90319 0.88753 0.21458 0.21459 -0.04410 1.17445 0.81412 0.77065 0.29960 0.79435 0.81570 0.94338 0.10382 0.01683 -0.24635 1.17441 0.81391 0.75903 0.60129 0.97234 0.74880 0.88133 0.17795 0.17896 0.05512 1.17436 0.81408 0.75044 0.53867 0.91148 0.80451 0.90378 0.02476 0.23079 0.17862 1.17437 0.81387 0.75730 0.47906 0.90014 0.79755 0.90203 -0.07669 0.16449 -0.15468 1.17443 0.81415 0.75775 0.51221 0.80329 0.85917 0.93688 0.14789 0.03986 0.13011 1.17433 0.81418 0.74725 0.53560 0.84361 0.88538 0.89912 0.22908 0.19557 0.08761 1.17441 0.81399 0.75632 0.57460 0.90697 0.76634 0.93003 0.03849 0.20539 0.17981 1.17440 0.81399 0.75443 0.57319 0.94890 0.76541 0.89220 0.11989 0.18916 0.09677 1.17460 0.81386 0.80452 0.23436 0.86479 0.75931 0.82803 0.06529 0.15304 0.10434 1.17445 0.81419 0.75164 0.60567 0.70075 0.91327 0.95683 0.07360 0.10137 0.16586 1.17423 0.81440 0.72782 0.67482 0.92706 0.86013 0.93171 0.21869 0.11584 0.21886 0.50028 0.27989 0.51061 0.23507 0.44172 0.12779 0.50545 0.20407 0.49288 0.15945 0.51176 0.25045 0.51548 0.25703 0.50803 0.20784 0.51046 0.21104 0.51477 0.26632 0.49529 0.19719 0.49474 0.19335 0.50998 0.25221 0.51590 0.26027 0.50681 0.27253 0.50853 0.26484 0.50805 0.23916 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 S O O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.741114 -0.640678 -0.622240 -0.288925 -0.244704 -0.191355 -0.249447 -0.700839 -0.096281 0.325175 -0.383384 -0.295085 0.513454 -0.363146 -0.331490 0.242558 -0.175738 -0.411731 -0.346354 -0.328339 0.197855 -0.257627 -0.663557 0.219826 0.254322 0.430485 0.290486 0.347672 0.237796 0.227495 0.284123 0.278501 0.218916 0.307525 0.311902 0.237812 0.223827 0.220659 0.226622 0.252794 0.00000 -6.89165313e-01 -9.89430718e-01 9.13534644e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7517 -2.5149 2.3220 3.8451 -96.2796 -130.2759 -126.0061 -24.1292 -22.7314 11.5242 21.2409 -12.7554 -8.4855 -24.1292 -22.7314 11.5242 -108.4087 35.2168 -30.1319 112.4485 -69.3847 -1.2838 12.7403 8.9912 -38.4979 44.6487 -11050.0551 -2103.7906 -3121.8176 1113.2364 1417.1503 1761.6297 -482.4493 1500.5483 -529.0354 -1851.7557 -2733.7737 -894.2878 174.8341 341.3074 653.1598 0 -1443.4903184 5.006E-9 2.054E-5 15.792113,-9.4833245,-6.3087885,-17.9394918,-16.9002144,8.5679936 C01 [X(C15H17N3O4S1)] -0.6891653 -0.9894307 0.9135346 @ -0.000047287 0.000052057 0.000037620 0.000008126 -0.000010502 -0.000041232 0.000017245 -0.000032134 0.000022878 0.000012225 -0.000006186 -0.000012109 0.000008983 0.000002435 0.000001810 -0.000022060 -0.000027384 -0.000019907 0.000075001 0.000005985 0.000010295 0.000023136 -0.000021776 0.000000193 0.000025056 -0.000039402 -0.000064457 -0.000066007 -0.000033108 0.000002369 -0.000007958 0.000000804 0.000015181 -0.000001671 -0.000011107 0.000015786 -0.000017481 0.000016890 -0.000005181 -0.000015136 0.000026864 -0.000058024 0.000034088 0.000001760 0.000015531 0.000006917 -0.000022689 0.000038319 -0.000004367 0.000006393 -0.000011622 0.000006507 -0.000002798 0.000005972 0.000042130 -0.000007621 -0.000012451 -0.000013115 0.000021296 -0.000027213 -0.000019170 0.000015109 0.000006577 -0.000010705 -0.000002027 -0.000009454 -0.000004054 0.000011160 0.000008826 0.000000897 0.000007873 -0.000006227 -0.000000170 -0.000005503 -0.000000621 -0.000032704 0.000028913 0.000050590 0.000000080 0.000010916 0.000006401 -0.000000359 -0.000008310 0.000025970 0.000010903 0.000002220 0.000001103 0.000000203 0.000000975 0.000002747 -0.000008985 0.000003584 0.000004359 -0.000000943 -0.000005373 -0.000002001 0.000000610 0.000000499 -0.000001088 -0.000010935 0.000000495 -0.000005078 -0.000004556 0.000004256 -0.000001182 0.000003410 0.000004589 0.000005644 0.000003253 0.000004179 0.000000590 0.000007497 0.000006973 -0.000000413 0.000001470 -0.000001574 0.000001468 -0.000000075 0.000001270 -0.000001968 318.2431999999998 AuxInfo=1/0/N:23,22,19,20,14,15,16,10,21,6,7,5,4;17,18,12,11,13,9,8,2,3,1/E:(3,4)(5,6);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.1;1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.3/rA:40S3OO1OO1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s6;;s1;s7;s9;s9;s8s11;s10;s10;;s12;s13s17;s14s16;s15s16;s4s5s16;s4;s22;s6;s11;s2;s12;s14;s15;s17;s19;s20;s18;s8;s8;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000289412 EM64L-G09RevD.01 27-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H17N3O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.2431999999998 0 1 AuxInfo=1/0/N:23,22,19,20,14,15,16,10,21,6,7,5,4;17,18,12,11,13,9,8,2,3,1/E:(3,4)(5,6);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.1;1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.3/rA:40S3OO1OO1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s6;;s1;s7;s9;s9;s8s11;s10;s10;;s12;s13s17;s14s16;s15s16;s4s5s16;s4;s22;s6;s11;s2;s12;s14;s15;s17;s19;s20;s18;s8;s8;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2825.inp" -scrdir="/scratch/" chk=000289412-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 000289412 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 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000108 0.000034 0.079373 0.022320 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.330612e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1871.0687967328 272 632 272 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 40 40 40 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 0 318.2431999999998 AuxInfo=1/0/N:23,22,19,20,14,15,16,10,21,6,7,5,4;17,18,12,11,13,9,8,2,3,1/E:(3,4)(5,6);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.1;1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.3/rA:40S3OO1OO1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s6;;s1;s7;s9;s9;s8s11;s10;s10;;s12;s13s17;s14s16;s15s16;s4s5s16;s4;s22;s6;s11;s2;s12;s14;s15;s17;s19;s20;s18;s8;s8;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.845922 0.000000 1.655940 2.859506 0.000000 8.859630 8.260943 7.823065 0.000000 7.963584 7.770275 6.634416 2.335836 0.000000 4.534525 3.543359 4.948249 7.091690 7.457570 0.000000 3.704564 2.719183 3.890456 6.448239 6.521635 1.287897 0.000000 5.294504 5.236361 6.480786 12.913607 12.059902 8.530498 7.922838 0.000000 1.888626 2.710457 2.789793 9.950544 8.881249 6.102773 5.221791 3.713111 0.000000 4.416191 3.610319 4.054147 5.022114 5.108783 2.406577 1.450345 8.772583 5.845023 0.000000 2.847639 3.076416 4.085266 10.891263 9.997287 6.488334 5.776268 2.449197 1.402483 6.595763 0.000000 2.817793 3.819429 2.961580 10.026534 8.672613 7.123351 6.107095 4.265069 1.404432 6.460819 2.478098 0.000000 4.175453 4.384155 5.207515 11.882317 10.888129 7.845409 7.102014 1.394887 2.431155 7.839561 1.425433 2.870243 0.000000 4.029288 3.673994 3.183207 4.851625 4.298323 3.601866 2.445118 8.572164 5.336128 1.419214 6.318358 5.671116 7.482604 0.000000 5.825972 4.866520 5.441003 4.168106 4.884766 2.964984 2.510967 9.955600 7.199514 1.422996 7.882439 7.797747 9.089469 2.476962 0.000000 6.471923 5.952656 5.483677 2.396011 2.440865 5.100567 4.261358 10.727807 7.641171 2.811806 8.603980 7.807686 9.666379 2.456016 2.446113 0.000000 4.133694 4.914309 4.365379 11.089525 9.682292 8.361668 7.357743 3.741123 2.403539 7.713179 2.831402 1.415203 2.465721 6.933023 9.004233 8.956975 0.000000 4.668199 5.147287 5.301280 11.961626 10.729514 8.680441 7.790904 2.454554 2.780341 8.323806 2.453773 2.459391 1.427755 7.736670 9.587596 9.812724 1.408814 0.000000 5.242925 4.976383 4.122693 3.700681 2.890666 4.795790 3.736389 9.634601 6.382418 2.431746 7.440730 6.476852 8.498592 1.408214 2.833402 1.418828 7.660195 8.581140 0.000000 6.714173 5.901997 6.030957 2.763361 3.711643 4.346434 3.783118 10.866250 7.991941 2.441541 8.792891 8.386465 9.925380 2.849442 1.404756 1.421242 9.557575 10.262585 2.461008 0.000000 7.736810 7.318818 6.584614 1.396629 1.255453 6.580390 5.755964 11.884395 8.787006 4.307118 9.809274 8.775600 10.784599 3.805500 3.828438 1.495894 9.848212 10.788771 2.500857 2.548093 0.000000 10.180061 9.654356 9.040503 1.496680 2.766296 8.584094 7.930073 14.161353 11.193930 6.495120 12.175438 11.149204 13.104139 6.212870 5.663506 3.781190 12.152739 13.080976 4.954199 4.258893 2.458312 0.000000 10.785916 10.443135 9.564055 2.492312 3.333165 9.146533 8.571830 15.104970 11.935849 7.154063 12.998140 11.871594 13.990195 6.839749 6.362057 4.500801 12.946310 13.951829 5.581325 5.003276 3.224019 1.530981 0.000000 5.458181 4.526652 5.661550 6.577945 7.207619 1.069847 1.961051 9.576138 7.071426 2.491604 7.521505 8.017833 8.872677 3.807388 2.555575 4.815750 9.281683 9.663333 4.781388 3.875767 6.231824 8.051899 8.536475 0.000000 2.967989 2.802087 4.456460 10.967253 10.286950 5.935712 5.405400 2.705495 2.176582 6.410714 1.095576 3.461472 2.196447 6.369590 7.645769 8.671914 3.926226 3.455183 7.601273 8.685421 9.969476 12.316168 13.141077 6.996174 0.000000 2.364181 1.040050 3.053177 7.573085 7.277054 2.543742 1.685861 6.248287 3.644923 2.715325 4.096566 4.668435 5.421914 3.050142 3.953851 5.274827 5.847880 6.165677 4.421624 5.081350 6.708386 9.009296 9.746978 3.499422 3.748323 0.000000 2.904330 4.098230 2.430485 9.412477 7.904668 7.091605 6.003479 5.358770 2.170861 6.161172 3.455967 1.094636 3.964065 5.189107 7.489619 7.230705 2.210222 3.465955 5.851531 7.948639 8.107079 10.477140 11.116473 7.897200 4.343487 4.773347 0.000000 3.066257 3.088537 2.084107 5.837628 4.971753 3.867670 2.655513 7.777956 4.370981 2.192881 5.454436 4.663612 6.620695 1.100299 3.472851 3.457533 5.973063 6.825877 2.187094 3.949694 4.687178 7.136412 7.722099 4.309360 5.599678 2.684728 4.156726 0.000000 6.379413 5.236386 6.227723 4.806826 5.845642 2.766727 2.765883 10.265427 7.761130 2.197660 8.293280 8.496382 9.516090 3.470979 1.097162 3.439511 9.680957 10.143545 3.929735 2.168806 4.713689 6.268981 6.966951 2.150233 7.922444 4.281794 8.288802 4.379504 0.000000 4.993023 5.846591 4.935977 11.363143 9.787821 9.224259 8.159122 4.619173 3.403150 8.372043 3.927047 2.175490 3.452565 7.458696 9.634654 9.330723 1.095692 2.167369 8.024194 10.060309 10.086279 12.326651 13.099390 10.100350 5.021829 6.730869 2.550886 6.509745 10.382148 0.000000 5.439851 5.452594 4.081448 4.045253 2.553232 5.739342 4.621466 9.755155 6.410094 3.432522 7.578688 6.268465 8.540095 2.178950 3.927481 2.169564 7.395235 8.442843 1.094352 3.443868 2.676496 5.064466 5.616309 5.794210 7.887354 5.057185 5.512583 2.529079 5.023707 7.619448 0.000000 7.777896 6.880190 7.123372 2.392744 4.012348 5.067616 4.683503 11.803327 9.037793 3.441254 9.792327 9.440758 10.907257 3.941671 2.178543 2.174343 10.583752 11.261529 3.444352 1.092835 2.758539 3.796917 4.570751 4.446507 9.649029 6.043396 9.013635 5.041896 2.510109 11.076793 4.334043 0.000000 5.765062 6.189863 6.352499 12.832324 11.558942 9.729245 8.840227 2.691896 3.877336 9.348204 3.448107 3.448878 2.186277 8.744648 10.582302 10.745217 2.174099 1.097007 9.530636 11.220762 11.664391 13.905795 14.812859 10.712802 4.365772 7.213689 4.372575 7.852961 11.134598 2.491541 9.348706 12.200935 0.000000 6.214232 6.182579 7.305164 13.655385 12.743862 9.509880 8.873785 1.015469 4.531719 9.670900 3.372687 4.861798 2.104318 9.419857 10.836354 11.516561 4.070539 2.670270 10.421760 11.698964 12.618840 14.861517 15.838769 10.548507 3.717395 7.201928 5.946524 8.624326 11.161916 4.775428 10.488042 12.625479 2.474909 0.000000 5.373510 5.108717 6.724420 12.998613 12.308664 8.171466 7.699248 1.015574 4.053287 8.668631 2.664083 4.866526 2.104714 8.631503 9.807419 10.803587 4.565267 3.377522 9.774798 10.810868 12.032673 14.299325 15.246463 9.223362 2.488908 6.062103 5.939887 7.896542 10.013916 5.514129 10.003696 11.718469 3.704270 1.743243 0.000000 10.157002 9.696477 8.942618 2.121596 2.445523 9.026611 8.242428 13.946816 11.018317 6.798868 12.026263 10.848636 12.865017 6.324559 6.133851 4.018783 11.769145 12.732529 4.989477 4.752336 2.577706 1.104050 2.189436 8.604545 12.257395 9.150895 10.153247 7.152932 6.840930 11.857663 4.898454 4.466625 13.504037 14.593960 14.156744 0.000000 10.845945 10.161390 9.807475 2.054619 3.757473 8.943477 8.372407 14.650580 11.839638 6.976565 12.741407 11.860180 13.659056 6.866424 5.988676 4.423237 12.837028 13.692666 5.698978 4.617603 3.280074 1.101646 2.198156 8.360614 12.827726 9.495617 11.252182 7.844553 6.437168 13.046079 5.928222 3.940237 14.503328 15.344044 14.745286 1.810242 0.000000 11.817036 11.485720 10.558268 3.444645 4.141968 10.243089 9.661865 16.060441 12.913797 8.237779 13.986572 12.789694 14.939366 7.892375 7.434482 5.546949 13.822300 14.848293 6.600501 6.061977 4.200001 2.167780 1.105824 9.626537 14.160449 10.812310 12.014819 8.753421 8.015893 13.921410 6.555950 5.577423 15.678856 16.768302 16.228285 2.552201 2.536124 0.000000 10.916257 10.523236 9.783621 2.726864 4.013639 8.863598 8.434870 15.370079 12.191927 7.072642 13.219591 12.241146 14.285133 6.945898 6.162059 4.645590 13.379677 14.345620 5.814944 4.876360 3.622881 2.184780 1.103655 8.152803 13.278544 9.747061 11.516321 7.882310 6.640579 13.608183 6.016800 4.321872 15.248964 16.147828 15.445090 3.107364 2.553648 1.789624 0.000000 10.286300 10.122896 8.972240 2.803383 2.865515 9.000207 8.358059 14.740334 11.443672 6.949075 12.576972 11.309424 13.569263 6.464844 6.349437 4.311112 12.399788 13.471691 5.174838 5.047527 3.045303 2.182167 1.102611 8.455432 12.774527 9.461377 10.492526 7.249527 7.074818 12.512218 5.058121 4.841071 14.338546 15.474078 14.924581 2.512627 3.111008 1.788172 1.796495 0.000000 C15H17N3O4S 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 0 318.2431999999998 AuxInfo=1/0/N:23,22,19,20,14,15,16,10,21,6,7,5,4;17,18,12,11,13,9,8,2,3,1/E:(3,4)(5,6);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,12.1;1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.3/rA:40S3OO1OO1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s6;;s1;s7;s9;s9;s8s11;s10;s10;;s12;s13s17;s14s16;s15s16;s4s5s16;s4;s22;s6;s11;s2;s12;s14;s15;s17;s19;s20;s18;s8;s8;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4678606 0.0754633 0.0690040 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= 15576 NPrTT= 79139 LenC2= 11541 LenP2D= 34996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.66D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 248 248 248 248 248 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1442.83135504736 -1442.88728331199 -0.055928264629 -1440.24833513920 2.638948172791 -1441.88003989816 -1.631704758960 -1440.96207114671 0.917968751445 -1443.28926345774 -2.327192311026 -1439.47200307560 3.817260382140 -1441.86207531240 -2.390072236805 -1443.14710757249 -1.285032260091 -1443.38789757087 -0.240789998375 -1443.48293734581 -0.095039774941 -1443.48833435018 -0.005397004367 -1443.48983570372 -0.001501353538 -1443.49017018625 -0.000334482536 -1443.49018162740 -0.000011441152 -1443.49018634313 -0.000004715725 -1443.49032283143 -0.000136488306 -1443.49032404299 -0.000001211557 -1443.49032187346 0.000002169531 -1443.49032533099 -0.000003457532 -1443.49032614118 -0.000000810192 -1443.49032616234 -0.000000021159 -1443.49032616310 -0.000000000761 -1443.49032616323 -0.000000000122 -1443.49032616321 0.000000000021 -1443.49032616322 -0.000000000015 -1443.49032616 26 1.437454845063e+03 -7.130008068914e+03 2.377994100954e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244294 IEndB= 244294 NGot= 402653184 MDV= 402499787 LenX= 402499787 LenY= 402425362 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652508 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 610000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 7.06D+02 1.23D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 2.85D+02 3.32D+00. 120 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 1.23D+00 1.36D-01. 120 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 7.18D-04 2.29D-03. 99 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 1.57D-07 2.91D-05. 14 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 1.19D-11 3.28D-07. 3 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 3.21D-15 5.06D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 596 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.078 -19.489 249.924 19.428 -18.354 139.032 529.439 -76.445 590.918 50.618 -96.771 286.876 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4211.500S 2018-04-27T16:16:52.000+02:00 -88.20494 -18.81415 -18.76828 -18.74730 -18.73617 -14.09280 -14.07353 -14.01107 -10.03901 -9.97042 -9.96421 -9.95701 -9.94834 -9.94396 -9.93806 -9.93035 -9.92937 -9.92683 -9.90753 -9.90697 -9.90389 -9.89987 -9.89723 -7.79931 -5.82044 -5.81838 -5.81165 -1.01458 -0.97977 -0.93770 -0.91148 -0.85388 -0.84441 -0.81261 -0.76808 -0.74330 -0.70705 -0.70658 -0.69165 -0.66597 -0.65726 -0.62147 -0.60286 -0.58232 -0.56255 -0.55523 -0.53888 -0.51788 -0.51709 -0.48106 -0.47661 -0.47033 -0.44877 -0.43125 -0.42916 -0.42441 -0.41858 -0.41213 -0.40644 -0.40028 -0.39595 -0.39323 -0.39044 -0.37956 -0.37112 -0.36560 -0.35390 -0.35192 -0.34692 -0.33648 -0.33358 -0.33078 -0.32736 -0.32206 -0.31118 -0.30183 -0.29228 -0.27413 -0.26585 -0.25497 -0.25425 -0.23853 -0.22965 -0.22679 -0.22043 -0.21837 -0.19004 -0.17631 -0.14300 -0.08564 -0.07426 -0.06366 -0.02882 -0.01773 -0.00545 -0.00154 0.00901 0.04333 0.05004 0.05606 0.08324 0.08793 0.09125 0.09912 0.10366 0.10577 0.12162 0.13135 0.13883 0.14402 0.14592 0.15028 0.15533 0.16094 0.16239 0.17401 0.17560 0.18127 0.18937 0.19029 0.19617 0.20440 0.20880 0.22169 0.22575 0.23335 0.23798 0.24643 0.24963 0.26458 0.27286 0.27555 0.27868 0.28267 0.28525 0.29596 0.29680 0.30299 0.31530 0.31814 0.31971 0.33079 0.33547 0.34109 0.34363 0.34620 0.35049 0.35639 0.36504 0.36740 0.37574 0.38146 0.38290 0.38949 0.39477 0.39686 0.39944 0.40459 0.41224 0.41845 0.42475 0.42806 0.43140 0.43824 0.45093 0.45197 0.45387 0.46040 0.46850 0.47341 0.47610 0.48371 0.49283 0.50725 0.51720 0.51924 0.52907 0.54406 0.55525 0.57251 0.59439 0.60039 0.60991 0.62042 0.62473 0.63884 0.64421 0.66431 0.66797 0.67512 0.69336 0.70987 0.71331 0.72680 0.73817 0.75902 0.76468 0.78197 0.80822 0.81294 0.82279 0.83814 0.84752 0.86610 0.87783 0.88283 0.89197 0.90555 0.90966 0.92164 0.93336 0.94383 0.95101 0.95729 0.96611 0.99393 1.00276 1.02220 1.03741 1.05082 1.05518 1.06028 1.07446 1.08285 1.09061 1.10270 1.10923 1.12908 1.15426 1.17602 1.21643 1.23811 1.24102 1.26213 1.28202 1.30758 1.36781 1.39150 1.40782 1.44757 1.46678 1.56395 1.66370 1.67455 1.74828 5.05290 5.10318 5.12924 7.38868 22.24559 22.28048 22.46698 22.48256 22.54399 22.55207 22.56174 22.56433 22.60641 22.63761 22.64861 22.68591 22.70116 22.76493 22.77799 31.32489 31.48542 31.48984 41.44616 41.50562 41.52031 41.54829 191.62987 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 S O O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.741056 -0.640701 -0.622241 -0.288932 -0.244738 -0.191365 -0.249471 -0.700785 -0.096206 0.325222 -0.383392 -0.295040 0.513380 -0.363324 -0.331404 0.242581 -0.175762 -0.411650 -0.346218 -0.328504 0.197950 -0.257573 -0.663634 0.219826 0.254275 0.430510 0.290456 0.347736 0.237780 0.227507 0.284083 0.278516 0.218891 0.307525 0.311901 0.237800 0.223814 0.220680 0.226639 0.252811 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 S O O O O N N N C C C C C C C C C C C C C C C 0.741056 -0.210191 -0.622241 -0.288932 -0.244738 0.028461 -0.249471 -0.081359 -0.096206 0.325222 -0.129118 -0.004584 0.513380 -0.015588 -0.093624 0.242581 0.051745 -0.192759 -0.062136 -0.049988 0.197950 0.204040 0.036497 0.00000 5.48765686e-01 8.06933234e-01 -1.15601504e+00 3.29077715e+02 -1.94894452e+01 2.49923928e+02 1.94277740e+01 -1.83539442e+01 1.39031584e+02 -3.2565 -0.0015 -0.0013 -0.0011 1.5789 4.6778 9.4105 16.0781 23.9350 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.3074 16.0599 23.9150 36.4523 41.6387 59.3222 68.0146 73.4578 83.2226 92.6207 105.4192 129.2631 150.0142 167.6605 197.0507 212.6001 218.0578 242.7607 253.0566 280.1586 292.5550 311.0106 318.3930 325.0236 362.4734 376.7777 387.8769 405.8915 409.9150 421.8083 456.2346 468.8423 484.3722 523.2792 526.0982 560.2056 578.6790 620.2823 648.4080 658.8953 676.4382 682.2878 733.8297 755.6270 790.0401 790.2958 818.4689 825.6439 834.8946 842.7903 852.1788 854.6575 885.5778 889.8470 908.7520 941.0628 970.1363 973.6066 977.6631 996.3971 1008.8214 1018.0317 1034.1325 1062.6345 1065.0842 1095.7973 1098.8323 1127.2016 1149.8206 1156.3072 1172.1161 1193.4718 1249.6708 1276.7212 1279.6618 1316.6078 1319.7578 1334.9962 1357.3093 1372.7403 1388.8537 1390.6831 1393.0552 1414.3291 1448.7190 1456.6140 1463.3807 1471.5587 1483.5461 1484.7473 1492.3324 1568.4977 1574.7456 1608.3814 1622.4762 1624.7638 1643.9839 2753.4585 2953.3262 2993.8283 3030.8757 3065.2722 3089.0160 3095.0255 3120.5904 3120.9158 3125.5430 3140.9237 3144.5612 3162.6519 3168.5340 3181.4547 3568.0214 3708.1394 6.0728 4.4827 4.3935 6.1053 4.9545 4.8346 4.8640 8.1509 6.7406 7.4576 4.6667 3.8252 5.4397 5.4202 5.8000 1.4491 3.6153 7.1094 2.7705 6.3228 6.9026 6.5629 3.2423 6.3607 1.1271 1.1685 4.1027 3.8034 2.9391 3.4913 3.6444 5.2794 3.5186 6.2549 4.8769 11.8287 6.0140 6.7312 4.8538 6.7943 4.1170 2.0504 3.2707 3.4061 1.4723 2.9789 1.5550 10.0234 1.8035 2.4843 4.6001 1.9105 1.3261 1.3800 1.1535 1.5996 2.7233 1.7536 1.3725 3.2181 2.6530 1.5405 1.3294 4.9697 2.0649 2.1691 1.3438 1.6070 2.7311 1.6824 1.0820 1.2294 3.4750 1.5114 1.1157 1.2710 1.8690 1.1184 1.2953 1.7804 3.8918 1.2380 6.0952 3.2486 3.0372 1.1016 1.0447 3.3082 3.2222 1.0572 2.4697 6.9837 6.5495 6.1467 9.3607 4.1376 1.2948 1.0754 1.0697 1.0362 1.0595 1.0994 1.0974 1.1034 1.1060 1.0876 1.0895 1.0918 1.0913 1.0977 1.0933 1.0946 1.0450 1.1041 0.0003 0.0007 0.0015 0.0048 0.0051 0.0100 0.0133 0.0259 0.0275 0.0377 0.0306 0.0377 0.0721 0.0898 0.1327 0.0386 0.1013 0.2469 0.1045 0.2924 0.3481 0.3740 0.1937 0.3959 0.0873 0.0977 0.3637 0.3692 0.2910 0.3660 0.4469 0.6837 0.4864 1.0091 0.7953 2.1872 1.1866 1.5259 1.2023 1.7379 1.1099 0.5624 1.0377 1.1458 0.5414 1.0962 0.6138 4.0258 0.7407 1.0397 1.9683 0.8222 0.6128 0.6438 0.5613 0.8347 1.5101 0.9794 0.7729 1.8824 1.5908 0.9407 0.8376 3.3063 1.3801 1.5346 0.9560 1.2030 2.1274 1.3253 0.8758 1.0317 3.1974 1.4515 1.0764 1.2981 1.9180 1.1744 1.4060 1.9768 4.4229 1.4107 6.9690 3.8286 3.7557 1.3771 1.3181 4.2208 4.1783 1.3732 3.2406 10.1229 9.5692 9.3685 14.5182 6.4355 2.0618 4.8039 5.4973 5.4718 5.7341 6.0860 6.1696 6.2277 6.3458 6.2415 6.2710 6.3463 6.3580 6.4691 6.4673 6.5276 7.8382 8.9444 2.1428 0.8116 1.0327 1.0176 0.5542 2.3319 1.5444 5.6551 1.7552 0.8514 1.6754 1.7051 0.6165 20.6071 11.2161 10.0428 6.3731 0.4599 4.6582 19.1237 5.4993 15.8832 12.2421 25.2836 152.5519 166.4735 26.3448 1.8346 1.8232 3.0990 13.7702 3.9260 3.2605 0.3144 4.5339 56.2858 14.7945 11.5794 2.4382 4.3852 19.5669 31.1963 18.5696 24.1163 38.4457 24.3489 1.1284 45.5037 22.6077 26.8237 7.4376 35.2590 114.7904 1.6390 175.8847 12.1296 6.4456 8.4368 2.2844 3.9707 42.6954 1.3995 1.2147 289.8418 2.8038 18.6588 30.1603 0.8110 19.4139 47.7059 1.8053 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