Gaussian 09 GINC-KIMIK2098 CBGUSER 000111420 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 259.2202609999998 0 1 AuxInfo=1/0/N:13,12,15,16,11,8,9,7,10,14,6,4,5,3,1,2/E:(3,4)/CRV:14.4,16.1/rA:41SS1P4OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;s6;s6;s7;s4s6;s9;s8;s11;s5;s14;s14;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10467.inp" -scrdir="/scratch/" chk=000111420.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000111420 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 32 32 31 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 41 3 4 5 10 14 7 8 10 17 9 18 19 12 20 21 11 22 23 24 25 13 26 27 28 29 30 31 32 33 15 16 34 35 36 37 38 39 40 2.1259 1.3408 1.9598 1.6332 1.6338 1.421 1.4176 1.5433 1.5452 1.5375 1.0992 1.5322 1.0978 1.0966 1.5225 1.0956 1.0971 1.5311 1.0967 1.0952 1.0949 1.0931 1.521 1.0964 1.0966 1.0936 1.0951 1.0933 1.0943 1.0945 1.0946 1.5212 1.5211 1.0943 1.0945 1.0934 1.0969 1.0955 1.0954 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 3 1 1 1 2 2 4 3 3 7 7 7 8 8 10 6 6 6 9 9 18 6 6 6 12 12 20 7 7 7 11 11 22 4 4 4 6 6 24 9 9 9 13 13 26 8 8 8 28 28 29 11 11 11 31 31 32 5 5 5 15 15 16 14 14 14 35 35 36 14 14 14 38 38 39 1 3 3 3 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 41 2 4 5 4 5 5 10 14 8 10 17 10 17 17 9 18 19 18 19 19 12 20 21 20 21 21 11 22 23 22 23 23 6 24 25 24 25 25 13 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 15 16 34 16 34 34 35 36 37 36 37 37 38 39 40 39 40 40 97.6597 117.776 107.4489 108.1224 109.7251 112.4243 99.7271 120.6799 120.2386 114.1431 109.3428 107.6914 112.3689 105.9042 106.9843 113.5956 108.9496 110.0562 108.167 109.601 106.1851 115.1565 109.9107 108.966 108.958 108.1038 105.2713 113.1678 109.3555 109.9688 109.3781 107.7624 107.015 110.2649 108.0888 110.4048 109.5504 110.8296 107.6201 113.4384 109.3274 109.3592 108.8753 108.7683 106.8611 111.614 109.7333 111.7795 107.4765 108.6698 107.385 110.3437 110.8961 110.8603 108.1674 108.1829 108.2933 109.2106 109.2253 109.4631 111.8756 109.6556 107.3717 112.4469 111.8519 109.9467 110.5404 107.0813 104.5682 110.8342 110.3578 111.5109 106.6715 108.7281 108.5858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 41 41 1 2 5 1 2 4 3 3 3 3 3 3 8 8 8 10 10 10 17 17 17 7 7 7 10 10 10 17 17 17 7 7 7 8 8 8 17 17 17 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 9 9 9 26 26 26 27 27 27 5 5 5 16 16 16 34 34 34 5 5 5 15 15 15 34 34 34 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 3 3 3 4 4 4 5 5 5 10 10 10 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 2 4 5 10 10 10 14 14 14 6 24 25 15 16 34 9 18 19 9 18 19 9 18 19 12 20 21 12 20 21 12 20 21 4 24 25 4 24 25 4 24 25 11 22 23 11 22 23 11 22 23 28 29 30 28 29 30 28 29 30 13 26 27 13 26 27 13 26 27 31 32 33 31 32 33 31 32 33 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 -62.1803 173.3886 66.5773 67.3738 -61.7977 179.9982 52.0897 -176.1888 -60.0095 -179.9902 -60.2636 57.2053 60.0021 -177.3565 -60.0592 59.2749 179.9188 -64.0355 -173.9024 -53.2585 62.7872 -57.9947 62.6492 178.695 61.5432 -61.9503 -176.8286 -63.6941 172.8124 57.9341 179.8369 56.3434 -58.5349 171.1114 52.2732 -66.3332 -61.0658 -179.904 61.4896 54.7536 -64.0846 177.3091 -179.3059 58.4958 -58.7386 59.6106 -62.5877 -179.8221 -55.7469 -177.9452 64.8204 -60.732 -179.7645 61.2127 63.2646 -55.7679 -174.7906 177.1746 58.1422 -60.8806 178.9269 -59.3566 57.3248 -58.8873 62.8292 179.5105 57.1142 178.8307 -64.488 179.8884 -60.2765 60.057 57.9198 177.7549 -61.9116 -58.1797 61.6554 -178.0111 42.1486 -82.9295 161.3592 -78.8928 156.0291 40.3178 162.0914 37.0133 -78.698 -60.4277 57.5164 178.2906 60.6052 178.5493 -60.6765 -179.0374 -61.0933 59.6809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 59061 LenC2= 10747 LenP2D= 32039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.91D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00224 0.00286 0.00303 0.00333 0.00374 0.00391 0.00436 0.00456 0.00491 0.00514 0.00639 0.00740 0.02215 0.03439 0.03502 0.03532 0.03556 0.03723 0.04350 0.04605 0.04768 0.04815 0.04863 0.04899 0.05214 0.05274 0.05425 0.05506 0.05541 0.05593 0.05608 0.05652 0.05709 0.05749 0.05828 0.06221 0.08110 0.08360 0.08418 0.08622 0.08842 0.11313 0.11525 0.11776 0.12140 0.12219 0.12291 0.12400 0.12667 0.13576 0.14220 0.15446 0.15892 0.15977 0.16001 0.16004 0.16007 0.16015 0.16049 0.16073 0.16129 0.16217 0.16264 0.16536 0.17808 0.17924 0.18532 0.19476 0.20566 0.21172 0.21728 0.21914 0.22832 0.23099 0.23402 0.24521 0.26320 0.26482 0.27363 0.28490 0.29241 0.29389 0.30333 0.30401 0.30878 0.30959 0.33462 0.33795 0.33926 0.34019 0.34057 0.34069 0.34087 0.34090 0.34133 0.34156 0.34203 0.34229 0.34237 0.34249 0.34291 0.34294 0.34315 0.34362 0.34419 0.34438 0.34464 0.34540 0.34566 0.35241 0.35431 0.38976 0.40709 0.42882 0.44066 0.46316 RFO step: Lambda=-1.99931346D-07. 1 2 3 0.00257444 0.00000542 0.00000000 0.00000248 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 4.41425 2.62021 3.88093 3.28224 3.23985 2.81967 2.86535 2.93976 2.93741 2.90487 2.09948 2.92043 2.09874 2.09677 2.92064 2.09214 2.09107 2.92170 2.09809 2.09448 2.09108 2.09334 2.91755 2.09618 2.09629 2.08972 2.08863 2.08907 2.08903 2.09090 2.09092 2.89647 2.89228 2.09503 2.08623 2.08296 2.09038 2.08586 2.08391 2.08943 1.62505 2.04648 1.71228 1.84434 2.07789 1.98446 1.75486 2.06874 2.11552 1.99313 1.88679 1.87700 1.95801 1.87346 1.86997 1.99298 1.89764 1.91762 1.89341 1.90459 1.85220 2.01552 1.89250 1.88431 1.90754 1.90204 1.85529 1.96693 1.91075 1.91933 1.90675 1.89959 1.85721 1.88151 1.88401 1.90496 1.94026 1.94553 1.90614 1.96992 1.90649 1.90488 1.91262 1.91198 1.85436 1.95539 1.92340 1.95266 1.87443 1.88585 1.86825 1.94601 1.93721 1.93759 1.88103 1.88124 1.87796 1.88896 1.82967 1.88340 1.99503 1.93292 1.92751 1.92540 1.93034 1.91478 1.90221 1.89203 1.89843 1.92432 1.93440 1.91757 1.89575 1.89384 1.89718 -0.59507 -2.84123 1.63705 1.42576 -0.79895 -2.97766 0.89245 -3.12203 -0.88094 2.75964 -1.42605 0.64384 1.71227 -2.43499 -0.38031 1.01850 3.13529 -1.12781 -3.07213 -0.95534 1.06474 -1.05842 1.05837 3.07846 1.04045 -1.10632 -3.10952 -1.11414 3.02228 1.01907 3.11936 0.97260 -1.03061 3.03914 0.97748 -1.15373 -1.03094 -3.09260 1.05938 1.02083 -1.04083 3.11115 3.03872 0.91290 -1.12169 0.91959 -1.20622 3.04237 -1.09110 3.06627 1.03168 -1.04461 -3.13052 1.07629 1.09417 -0.99174 -3.06812 3.11486 1.02895 -1.04743 3.12336 -1.02753 0.99303 -1.03175 1.10054 3.12111 0.98943 3.12172 -1.14090 3.14061 -1.04519 1.04271 1.01176 3.10914 -1.08614 -1.01625 1.08113 -3.11415 1.02602 -1.07977 3.10922 -1.00538 -3.11117 1.07782 3.08725 0.98146 -1.11274 -1.02746 1.07219 -3.11397 1.03795 3.13760 -1.04856 -3.05184 -0.95219 1.14483 -0.00006 0.00000 -0.00002 0.00004 -0.00004 -0.00001 -0.00009 0.00003 0.00001 0.00004 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00008 0.00006 -0.00004 0.00000 0.00001 -0.00001 -0.00003 0.00004 -0.00006 0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00006 -0.00003 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00004 0.00001 -0.00004 -0.00001 -0.00007 0.00000 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 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0.00008 0.00009 0.00007 0.00014 0.00015 0.00013 0.00013 0.00014 0.00012 -0.00153 -0.00116 -0.00152 -0.00157 -0.00120 -0.00156 -0.00147 -0.00111 -0.00146 0.00087 0.00084 0.00091 0.00064 0.00061 0.00067 0.00054 0.00051 0.00057 -0.00044 -0.00002 -0.00013 0.00003 0.00009 -0.00015 -0.00032 -0.00016 0.00002 0.00020 0.00001 -0.00005 0.00002 0.00004 -0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00002 -0.00004 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00002 0.00002 0.00005 -0.00005 0.00001 0.00003 -0.00003 0.00075 0.00068 -0.00047 0.00052 0.00004 -0.00026 -0.00062 0.00022 -0.00029 0.00015 0.00013 -0.00001 -0.00019 0.00001 -0.00010 0.00021 -0.00018 0.00010 0.00010 -0.00013 -0.00011 0.00002 0.00007 -0.00009 -0.00009 0.00005 0.00003 -0.00009 0.00014 -0.00001 0.00007 -0.00007 -0.00002 -0.00010 0.00010 -0.00005 0.00008 -0.00013 0.00011 0.00002 0.00005 -0.00007 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00015 0.00002 -0.00013 -0.00004 0.00002 -0.00006 0.00006 0.00001 -0.00002 -0.00002 -0.00045 0.00037 0.00016 0.00015 -0.00002 -0.00019 -0.00014 -0.00010 0.00025 -0.00016 0.00001 0.00014 0.00003 -0.00002 -0.00001 -0.00004 0.00003 0.00001 0.00449 0.00440 0.00510 0.00053 0.00001 0.00083 -0.00380 -0.00268 -0.00322 0.00080 0.00089 0.00104 0.00282 0.00296 0.00301 -0.00184 -0.00171 -0.00189 -0.00188 -0.00175 -0.00193 -0.00193 -0.00181 -0.00199 -0.00121 -0.00117 -0.00119 -0.00134 -0.00130 -0.00133 -0.00112 -0.00108 -0.00111 -0.00189 -0.00199 -0.00210 -0.00174 -0.00184 -0.00194 -0.00189 -0.00199 -0.00210 -0.00037 -0.00049 -0.00054 -0.00035 -0.00047 -0.00051 -0.00020 -0.00032 -0.00037 0.00044 0.00042 0.00037 0.00049 0.00047 0.00041 0.00051 0.00048 0.00043 -0.00088 -0.00085 -0.00087 -0.00072 -0.00069 -0.00071 -0.00076 -0.00072 -0.00075 0.00043 0.00043 0.00040 0.00036 0.00035 0.00033 0.00038 0.00037 0.00034 -0.00034 0.00001 -0.00026 -0.00058 -0.00023 -0.00050 -0.00043 -0.00008 -0.00035 0.00112 0.00108 0.00107 0.00089 0.00084 0.00084 0.00083 0.00078 0.00078 4.41382 2.62019 3.88080 3.28227 3.23994 2.81952 2.86503 2.93961 2.93743 2.90507 2.09949 2.92037 2.09876 2.09680 2.92063 2.09213 2.09104 2.92172 2.09807 2.09450 2.09104 2.09336 2.91752 2.09618 2.09630 2.08971 2.08862 2.08911 2.08903 2.09091 2.09092 2.89650 2.89226 2.09505 2.08625 2.08302 2.09033 2.08586 2.08393 2.08940 1.62580 2.04717 1.71181 1.84486 2.07793 1.98420 1.75424 2.06897 2.11523 1.99327 1.88692 1.87699 1.95782 1.87347 1.86988 1.99319 1.89745 1.91772 1.89351 1.90446 1.85210 2.01555 1.89257 1.88422 1.90746 1.90209 1.85532 1.96684 1.91088 1.91932 1.90682 1.89952 1.85718 1.88141 1.88411 1.90491 1.94035 1.94540 1.90624 1.96994 1.90654 1.90481 1.91261 1.91200 1.85434 1.95538 1.92341 1.95281 1.87444 1.88572 1.86821 1.94603 1.93715 1.93765 1.88105 1.88122 1.87794 1.88851 1.83003 1.88355 1.99518 1.93290 1.92733 1.92526 1.93024 1.91503 1.90206 1.89205 1.89857 1.92435 1.93438 1.91756 1.89571 1.89387 1.89719 -0.59059 -2.83683 1.64215 1.42629 -0.79894 -2.97684 0.88865 -3.12470 -0.88416 2.76044 -1.42516 0.64488 1.71509 -2.43202 -0.37730 1.01666 3.13358 -1.12970 -3.07401 -0.95709 1.06281 -1.06035 1.05657 3.07647 1.03924 -1.10748 -3.11072 -1.11548 3.02098 1.01775 3.11824 0.97151 -1.03172 3.03725 0.97549 -1.15582 -1.03267 -3.09444 1.05744 1.01894 -1.04282 3.10905 3.03835 0.91241 -1.12223 0.91925 -1.20669 3.04186 -1.09130 3.06595 1.03131 -1.04417 -3.13010 1.07666 1.09466 -0.99127 -3.06770 3.11536 1.02943 -1.04700 3.12247 -1.02838 0.99216 -1.03248 1.09985 3.12039 0.98867 3.12100 -1.14165 3.14104 -1.04477 1.04311 1.01212 3.10950 -1.08582 -1.01588 1.08150 -3.11381 1.02568 -1.07976 3.10896 -1.00596 -3.11140 1.07732 3.08682 0.98138 -1.11309 -1.02634 1.07326 -3.11290 1.03884 3.13844 -1.04772 -3.05102 -0.95141 1.14561 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000017 0.009789 0.002574 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.052507e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 41 3 4 5 10 14 7 8 10 17 9 18 19 12 20 21 11 22 23 24 25 13 26 27 28 29 30 31 32 33 15 16 34 35 36 37 38 39 40 2.3359 1.3866 2.0537 1.7369 1.7145 1.4921 1.5163 1.5557 1.5544 1.5372 1.111 1.5454 1.1106 1.1096 1.5455 1.1071 1.1065 1.5461 1.1103 1.1084 1.1066 1.1077 1.5439 1.1093 1.1093 1.1058 1.1053 1.1055 1.1055 1.1065 1.1065 1.5327 1.5305 1.1086 1.104 1.1023 1.1062 1.1038 1.1028 1.1057 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 3 1 1 1 2 2 4 3 3 7 7 7 8 8 10 6 6 6 9 9 18 6 6 6 12 12 20 7 7 7 11 11 22 4 4 4 6 6 24 9 9 9 13 13 26 8 8 8 28 28 29 11 11 11 31 31 32 5 5 5 15 15 16 14 14 14 35 35 36 14 14 14 38 38 39 1 3 3 3 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 41 2 4 5 4 5 5 10 14 8 10 17 10 17 17 9 18 19 18 19 19 12 20 21 20 21 21 11 22 23 22 23 23 6 24 25 24 25 25 13 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 15 16 34 16 34 34 35 36 37 36 37 37 38 39 40 39 40 40 93.1085 117.2549 98.1063 105.6728 119.0545 113.7014 100.5459 118.5303 121.2104 114.1977 108.1053 107.544 112.1854 107.3416 107.1415 114.1895 108.7265 109.8718 108.4845 109.1251 106.1234 115.4809 108.4324 107.9632 109.2941 108.9789 106.3003 112.6969 109.4777 109.9697 109.2488 108.8384 106.4101 107.8028 107.946 109.1464 111.169 111.4704 109.2136 112.8679 109.2341 109.1413 109.5848 109.5485 106.2469 112.0356 110.2026 111.8794 107.3967 108.0513 107.0429 111.4979 110.9941 111.016 107.7753 107.787 107.5993 108.2295 104.8322 107.9108 114.3071 110.7479 110.4383 110.3173 110.6001 109.7087 108.9887 108.4055 108.7719 110.2554 110.8329 109.8688 108.6188 108.5092 108.7005 -DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 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 41 41 41 1 2 5 1 2 4 3 3 3 3 3 3 8 8 8 10 10 10 17 17 17 7 7 7 10 10 10 17 17 17 7 7 7 8 8 8 17 17 17 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 9 9 9 26 26 26 27 27 27 5 5 5 16 16 16 34 34 34 5 5 5 15 15 15 34 34 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 3 3 3 4 4 4 5 5 5 10 10 10 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 2 4 5 10 10 10 14 14 14 6 24 25 15 16 34 9 18 19 9 18 19 9 18 19 12 20 21 12 20 21 12 20 21 4 24 25 4 24 25 4 24 25 11 22 23 11 22 23 11 22 23 28 29 30 28 29 30 28 29 30 13 26 27 13 26 27 13 26 27 31 32 33 31 32 33 31 32 33 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 -34.0952 -162.7905 93.7963 81.6898 -45.7762 -170.6076 51.1336 -178.879 -50.4739 158.116 -81.7064 36.8891 98.1056 -139.5144 -21.7899 58.3556 179.6388 -64.619 -176.0202 -54.7369 61.0053 -60.6429 60.6404 176.3826 59.6133 -63.3872 -178.1626 -63.8355 173.1641 58.3886 178.7262 55.7257 -59.0497 174.1299 56.0054 -66.1036 -59.0684 -177.1928 60.6981 58.4892 -59.6352 178.2557 174.1058 52.3055 -64.2681 52.6888 -69.1115 174.3149 -62.5153 175.6844 59.1108 -59.8518 -179.3655 61.6668 62.6913 -56.8224 -175.7901 178.4681 58.9544 -60.0133 178.9552 -58.8734 56.8965 -59.1151 63.0563 178.8263 56.69 178.8614 -65.3687 179.9437 -59.8851 59.7427 57.9695 178.1407 -62.2315 -58.2269 61.9443 -178.4279 58.7867 -61.8664 178.1452 -57.604 -178.2571 61.7545 176.8865 56.2333 -63.755 -58.8692 61.4319 -178.4176 59.4701 179.7711 -60.0783 -174.8578 -54.5567 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.2202609999998 AuxInfo=1/0/N:13,12,15,16,11,8,9,7,10,14,6,4,5,3,1,2/E:(3,4)/CRV:14.4,16.1/rA:41SS1P4OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;s6;s6;s7;s4s6;s9;s8;s11;s5;s14;s14;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.499047 0.000000 2.125898 1.959784 0.000000 3.044475 2.944227 1.633165 0.000000 3.057714 2.992158 1.633831 2.497656 0.000000 4.883732 4.815243 3.983879 2.428293 4.870160 0.000000 5.718523 5.779756 5.162924 3.766892 6.259703 1.543342 0.000000 5.895021 5.050258 4.503844 2.971254 5.084257 1.545249 2.592409 0.000000 7.063535 7.201533 6.500152 4.984676 7.417576 2.573435 1.532185 3.116631 0.000000 3.560028 3.447371 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74104 1.22736 0.97703 1.00936 1.07637 0.86872 1.79633 1.80827 1.79325 0.21058 0.20926 0.21153 0.68479 0.82903 0.63393 0.58454 0.89554 0.55262 0.74110 1.22728 0.97802 1.00948 1.07304 0.92501 1.80389 1.79253 1.79934 0.21078 0.21183 0.21162 0.75799 0.62894 0.70130 0.87874 0.49421 0.71995 0.74229 1.22723 0.95481 1.02499 0.99879 0.60235 1.82896 1.83310 1.83078 0.16635 0.16266 0.16331 0.53674 0.62648 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AuxInfo=1/0/N:13,12,15,16,11,8,9,7,10,14,6,4,5,3,2;1/E:(3,4);/CRV:15.1;1.1/rA:41S1S1POOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;;s6;s6;s7;s4s6;s9;s8;s11;s5;s14;s14;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.750738 0.000000 2.335923 2.053698 0.000000 3.101214 3.270941 1.736886 0.000000 3.249564 3.160331 1.714456 2.654460 0.000000 5.117714 4.923874 4.050794 2.447828 5.005085 0.000000 6.041654 5.844377 5.263685 3.810318 6.429827 1.555656 0.000000 5.979921 4.959001 4.360149 2.940408 4.989201 1.554411 2.611240 0.000000 7.452329 7.236052 6.615795 5.042645 7.599503 2.603579 1.545424 3.144324 0.000000 3.729973 3.679645 2.778270 1.492104 4.068813 1.537192 2.503860 2.565867 3.916938 0.000000 8.457840 8.311310 7.836578 6.349072 8.964312 3.974963 2.573456 4.612820 1.546100 5.069132 0.000000 6.526306 4.600361 4.678173 3.693927 5.461005 2.621441 3.181106 1.545537 3.779063 3.171742 4.989737 0.000000 9.863816 9.685916 9.171314 7.608120 10.170333 5.176801 3.953832 5.562375 2.574739 6.434826 1.543899 5.964305 0.000000 3.589437 4.599404 2.816483 3.117740 1.516276 5.301236 6.779135 5.394752 7.801415 4.592886 9.204042 6.215293 10.313158 0.000000 4.781942 5.305456 3.631784 3.284883 2.470314 4.933264 6.473300 4.743021 7.243128 4.674461 8.731040 5.725261 9.671051 1.532745 0.000000 4.383782 5.453779 3.931851 4.588853 2.414489 6.827919 8.301156 6.862749 9.330764 6.059146 10.733112 7.597909 11.837169 1.530528 2.573539 0.000000 5.160917 5.606750 4.365163 2.637243 5.085984 1.110995 2.167104 2.163329 2.831043 2.145685 4.223181 3.540423 5.277275 5.055223 4.566085 6.575936 0.000000 5.743106 6.126347 5.411343 4.030349 6.677349 2.182402 1.110605 3.549405 2.170279 2.679239 2.746493 4.187445 4.204510 6.943174 6.802116 8.439298 2.487049 0.000000 6.272443 5.533731 5.355328 4.146853 6.658234 2.196508 1.109561 2.904380 2.177858 2.748850 2.833895 2.895798 4.255657 7.232588 7.025971 8.725951 3.091911 1.774542 0.000000 6.928623 6.056515 5.394978 3.890213 5.883779 2.174888 2.871184 1.107112 2.817548 3.503248 4.302743 2.178330 4.981112 6.112113 5.246697 7.565374 2.443611 3.858052 3.310212 0.000000 5.635565 4.667562 3.856171 2.541218 4.152708 2.168309 3.539047 1.106544 4.133036 2.773909 5.640859 2.173824 6.556602 4.484824 3.726150 5.906368 2.458290 4.340031 3.891274 1.771389 0.000000 7.502206 7.689536 6.788604 5.107557 7.605567 2.794827 2.182946 3.387543 1.110259 4.188426 2.180574 4.377842 2.811076 7.589507 6.926770 9.100502 2.570065 2.561549 3.094756 2.898043 4.190818 0.000000 7.969552 7.289007 6.826001 5.292153 7.697560 2.894135 2.187864 2.846282 1.108351 4.293126 2.173827 3.264856 2.784753 7.973353 7.284614 9.486722 3.259058 3.091728 2.509069 2.296313 3.871894 1.776628 0.000000 3.355604 4.206100 3.172218 2.113835 4.552847 2.194523 2.720752 3.531659 4.164553 1.106552 5.108164 4.191514 6.535111 4.928070 5.195784 6.341194 2.492205 2.420847 3.060303 4.345442 3.777354 4.362407 4.780582 0.000000 4.036907 3.059771 2.842280 2.130189 4.313697 2.199226 2.810704 2.842698 4.273573 1.107747 5.292004 2.862119 6.704633 5.147113 5.328415 6.533685 3.087227 3.099855 2.596334 3.867208 3.156691 4.784505 4.517599 1.805089 0.000000 8.208921 8.496863 7.900084 6.440694 9.093011 4.227991 2.806256 5.171123 2.179636 5.132268 1.109252 5.677888 2.182241 9.261842 8.908199 10.774039 4.343885 2.518687 3.187784 4.981044 6.131993 2.527435 3.089385 4.930646 5.443132 0.000000 8.608496 8.107195 7.905693 6.565243 9.147556 4.276665 2.789220 4.823042 2.178477 5.192360 1.109311 4.858295 2.181818 9.559291 9.174873 11.082134 4.770729 3.031118 2.595171 4.654446 5.907454 3.094030 2.534735 5.275935 5.181328 1.774696 0.000000 7.119847 5.252433 5.464381 4.442249 6.424842 2.913307 2.888637 2.212238 3.320183 3.586038 4.282848 1.105831 5.245354 7.181348 6.730498 8.596238 3.896465 3.918316 2.346710 2.563428 3.110286 4.136581 2.752894 4.450720 3.179581 5.049109 3.982337 0.000000 7.323502 5.111479 5.296468 4.433981 5.815502 3.562957 4.178925 2.188630 4.534361 4.161393 5.740856 1.105255 6.522217 6.568751 5.926130 7.862106 4.343971 5.225124 3.923262 2.497906 2.506421 5.061192 3.816822 5.219947 3.869758 6.532086 5.614997 1.781939 0.000000 5.876898 3.566406 3.950546 3.325640 4.872195 2.924397 3.583447 2.210025 4.513848 2.898052 5.655214 1.105490 6.783550 5.840531 5.601858 7.158394 3.913609 4.425660 3.153538 3.111298 2.538607 5.141926 4.176868 3.921882 2.294660 6.218960 5.428696 1.789578 1.777614 0.000000 10.611608 10.472552 10.033590 8.517307 11.116276 6.111597 4.771358 6.574976 3.538307 7.268658 2.203772 6.876602 1.105469 11.288075 10.705565 12.814437 6.244597 4.876137 4.954026 6.047702 7.593859 3.824672 3.803741 7.277200 7.477683 2.529072 2.530163 6.072605 7.453963 7.640963 0.000000 10.283495 9.744937 9.349611 7.805050 10.273346 5.360964 4.273641 5.434000 2.842042 6.696465 2.198160 5.678870 1.106456 10.476821 9.738659 11.993292 5.555094 4.769194 4.453475 4.746042 6.430617 3.179794 2.598392 6.967581 6.883945 3.108579 2.546979 4.928067 6.072331 6.586618 1.786932 0.000000 9.948776 10.072715 9.343713 7.698482 10.222786 5.320393 4.284125 5.744774 2.841272 6.648776 2.198447 6.396601 1.106468 10.202408 9.483667 11.705346 5.188770 4.459113 4.824977 5.065701 6.636220 2.625136 3.142527 6.707858 7.083748 2.549706 3.108551 5.827963 6.932024 7.254417 1.787075 1.785735 0.000000 2.901488 4.805528 2.815803 2.930985 2.135910 5.063459 6.440933 5.471561 7.505343 4.276689 8.827550 6.410046 9.977227 1.108641 2.186857 2.180973 4.712899 6.437079 6.968186 6.188642 4.705510 7.247180 7.827832 4.373845 4.958387 8.760425 9.225675 7.277475 6.922456 6.055195 10.907516 10.254301 9.833401 0.000000 5.539799 5.415877 4.062055 3.902274 2.704551 5.474856 7.029199 4.984290 7.747654 5.274653 9.269459 5.775939 10.160836 2.177882 1.103985 2.820029 5.241337 7.488617 7.486336 5.457650 3.891130 7.496821 7.640721 5.942871 5.776199 9.555738 9.655926 6.844340 5.779717 5.643722 11.218759 10.115909 10.016951 3.101743 0.000000 4.685748 5.049288 3.395341 2.563772 2.733654 3.881916 5.420263 3.700201 6.146381 3.805544 7.641946 4.798809 8.574274 2.180170 1.102258 3.520315 3.507676 5.800156 6.006231 4.184809 2.728377 5.842915 6.186355 4.399192 4.525183 7.849289 8.094746 5.760307 5.075122 4.785862 9.610777 8.639929 8.406343 2.510321 1.796010 0.000000 5.375156 6.357595 4.580671 4.110080 3.438244 5.543961 7.037212 5.441225 7.677888 5.420694 9.149685 6.573688 9.996834 2.171754 1.106181 2.843501 4.980014 7.297643 7.709549 5.790643 4.468361 7.212064 7.768406 5.822954 6.193481 9.274365 9.701214 7.540788 6.770354 6.556189 11.034298 10.104829 9.690370 2.547100 1.792649 1.795369 0.000000 5.176378 5.539055 4.318151 5.057778 2.635353 7.251310 8.762797 7.059086 9.756712 6.543146 11.202770 7.656787 12.273446 2.174996 2.832628 1.103788 7.088928 9.019682 9.117390 7.747407 6.040839 9.574864 9.794372 6.972755 6.907744 11.340171 11.506998 8.705859 7.776026 7.203228 13.277598 12.336291 12.177623 3.095718 2.630641 3.827847 3.213364 0.000000 3.976665 5.329924 3.933324 4.897175 2.665700 7.264375 8.663731 7.440451 9.811621 6.297977 11.147352 8.085095 12.338419 2.181536 3.523341 1.102756 7.080609 8.707270 9.023673 8.233348 6.559273 9.642581 10.037012 6.458488 6.690373 11.119420 11.440244 9.038319 8.430625 7.528099 13.272867 12.548989 12.253660 2.497017 3.828080 4.347313 3.843305 1.792109 0.000000 5.030893 6.489952 4.837244 5.251314 3.397280 7.338277 8.807341 7.418198 9.737766 6.697877 11.142852 8.305129 12.175247 2.171484 2.832136 1.105681 6.930791 8.901800 9.340610 8.013135 6.452683 9.387866 9.928435 6.909604 7.297001 11.144458 11.585296 9.296342 8.563819 7.968887 13.160924 12.362803 11.945837 2.554936 3.172625 3.840203 2.654147 1.793252 1.794565 0.000000 1.386557 3.506687 2.780349 4.059117 3.633971 6.136067 7.005703 6.866553 8.483538 4.651094 9.442195 7.161546 10.896488 4.291044 5.632851 4.769087 6.338997 6.748917 7.057143 7.889435 6.512806 8.649719 8.941380 4.372933 4.664796 9.223151 9.465423 7.748761 7.905459 6.349768 11.611718 11.277120 11.072964 3.842862 6.219509 5.663662 6.313879 5.411578 4.119514 5.547273 0.000000 0.5553953 0.1500217 0.1437171 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= 225 225 225 225 225 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 59061 LenC2= 10592 LenP2D= 31233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.02D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 223 223 224 224 224 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1720.36765835698 -1720.55597559918 -0.188317242199 -1720.83973256940 -0.283756970213 -1720.88990097282 -0.050168403423 -1720.91482429589 -0.024923323076 -1720.91582302341 -0.000998727517 -1720.91613357439 -0.000310550982 -1720.91615794371 -0.000024369318 -1720.91615977528 -0.000001831568 -1720.91654182477 -0.000382049495 -1720.91654262562 -0.000000800846 -1720.91654247917 0.000000146451 -1720.91654277987 -0.000000300705 -1720.91654279299 -0.000000013115 -1720.91654279406 -0.000000001074 -1720.91654279409 -0.000000000026 -1720.91654279412 -0.000000000031 -1720.91654279 17 1.716202083857e+03 -7.308508188562e+03 2.248114266642e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384676256. IVT= 186176 IEndB= 186176 NGot= 2818572288 MDV= 2440384853 LenX= 2440384853 LenY= 2440329656 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.10567788e-01 1.22066264e+00 8.92997644e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 15 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018955940 0.014768817 0.048986858 -0.007611791 -0.044608572 -0.018659342 -0.009359825 -0.038109983 -0.023120274 0.022528880 0.031468297 -0.005507200 -0.035183319 -0.005238494 -0.024561640 -0.003960110 0.001777397 -0.002192805 -0.002104381 0.002149521 -0.001359642 -0.004036543 0.000352948 0.001379045 0.001461335 -0.003496505 -0.000968642 0.030563562 -0.005443843 0.007211458 -0.003195026 -0.001670108 0.001907773 0.001577315 -0.001539477 -0.003362042 0.002265805 0.001225495 0.000151567 -0.000588975 0.042917502 0.005982826 0.003755808 0.027963153 0.008312746 -0.006307918 -0.008863677 -0.007473504 -0.001395950 0.006267312 0.005260067 -0.001281143 -0.001739487 0.007806314 0.001900876 -0.006989721 -0.003387396 0.005445756 0.005374305 0.000941812 -0.006757772 0.002648325 0.000581329 -0.001670685 0.007803238 0.002590834 0.000076808 0.002400401 -0.008073664 0.004328644 -0.002003300 0.010341841 0.000197781 -0.008894128 -0.005197135 -0.001336543 -0.002890250 0.007941787 0.000086895 -0.007918965 -0.002262743 0.006548322 -0.004418071 0.000966360 0.000125915 0.000204500 -0.006833382 -0.004578684 -0.005944426 0.000581900 0.007215669 -0.001032734 0.002088505 0.001891197 0.002101547 -0.007120517 0.000021730 0.007246745 0.002370408 -0.000716857 -0.001311296 0.011504928 0.000982458 -0.003039055 -0.001905201 0.004803058 -0.003043258 -0.000910453 -0.004949659 0.007899802 -0.000806496 0.002547028 0.001600649 -0.005801040 -0.006007209 -0.002402967 0.001576594 0.001439769 0.004460244 0.003684282 -0.017678161 -0.010031879 -0.002666116 0.048986858 0.011710403 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1720.96829400891 -1720.96855296318 -0.000258954267 -1720.96854204147 0.000010921704 -1720.96855593612 -0.000013894644 -1720.96870193309 -0.000145996970 -1720.96870231770 -0.000000384610 -1720.96870240551 -0.000000087814 -1720.96870255825 -0.000000152733 -1720.96870259577 -0.000000037519 -1720.96870259664 -0.000000000878 -1720.96870259699 -0.000000000345 -1720.96870259700 -0.000000000012 -1720.96870259700 -0.000000000001 -1720.96870260 13 1.714570552356e+03 -7.192650219885e+03 2.191433382534e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384676256. IVT= 186176 IEndB= 186176 NGot= 2818572288 MDV= 2440384853 LenX= 2440384853 LenY= 2440329656 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.103772 -88.070356 -76.501816 -18.803065 -18.801613 -9.971381 -9.956254 -9.908671 -9.895879 -9.893784 -9.891658 -9.891276 -9.890441 -9.888422 -9.881789 -9.877560 -7.705139 -7.670957 -6.471877 -5.727669 -5.724458 -5.714132 -5.697638 -5.683612 -5.683098 -4.688397 -4.688185 -4.687282 -0.966384 -0.933354 -0.747756 -0.728884 -0.706970 -0.696392 -0.665527 -0.659950 -0.641549 -0.629131 -0.587238 -0.562898 -0.551804 -0.524047 -0.514098 -0.491224 -0.468102 -0.443071 -0.425143 -0.419973 -0.413754 -0.404009 -0.389484 -0.385067 -0.378410 -0.365915 -0.359261 -0.354011 -0.350900 -0.348647 -0.346575 -0.344370 -0.328958 -0.326658 -0.318961 -0.310305 -0.307391 -0.295673 -0.292202 -0.288901 -0.282657 -0.276396 -0.272920 -0.270944 -0.258950 -0.252856 -0.239425 -0.221268 -0.215055 -0.112910 -0.037509 -0.031162 -0.008464 0.019895 0.071461 0.074129 0.077745 0.087928 0.091598 0.103144 0.103752 0.110129 0.112824 0.123905 0.128459 0.136558 0.141220 0.145084 0.149345 0.154116 0.154837 0.160028 0.165901 0.171759 0.175090 0.183022 0.185382 0.185714 0.186819 0.189771 0.195815 0.202798 0.205537 0.214939 0.218427 0.224013 0.225228 0.245376 0.254796 0.260978 0.267110 0.271953 0.275710 0.285034 0.288598 0.296699 0.305791 0.319082 0.322668 0.325776 0.334937 0.337527 0.343135 0.349648 0.356280 0.363642 0.372524 0.381779 0.395894 0.411106 0.418882 0.427778 0.435171 0.441817 0.448507 0.456935 0.464516 0.480810 0.484562 0.491696 0.494084 0.503962 0.528797 0.535158 0.547073 0.565490 0.579337 0.593901 0.600174 0.618153 0.649102 0.663231 0.703848 0.712634 0.742668 0.757056 0.781499 0.808547 0.827525 0.856137 0.869937 0.889616 0.918262 0.932709 0.943509 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5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74110 1.22729 0.97811 1.00914 1.08182 0.89237 1.80242 1.79981 1.79217 0.21080 0.21075 0.21314 0.74488 0.71777 0.59691 0.80212 0.71407 0.63716 0.74115 1.22721 0.97901 1.00896 1.08626 0.92585 1.80448 1.78995 1.79840 0.21096 0.21279 0.21207 0.76123 0.58396 0.68287 0.91252 0.53209 0.74202 0.74239 1.22708 0.95688 1.02454 1.01636 0.62033 1.82706 1.83002 1.82872 0.16689 0.16403 0.16530 0.50847 0.57503 0.54183 0.38771 0.32372 0.49355 1.13247 0.85933 0.93831 0.97274 0.96619 1.12070 1.29722 0.26417 0.44013 0.50274 1.13252 0.85927 0.94613 0.96237 1.18798 1.00572 1.17986 0.46266 0.27788 0.44950 1.17435 0.81408 0.72486 0.57203 0.84606 0.88677 0.87794 0.01095 0.07949 0.01519 1.17430 0.81420 0.72100 0.64856 0.85454 0.89156 0.90793 0.06374 0.16012 0.18857 1.17429 0.81426 0.72185 0.64740 0.93076 0.88086 0.84476 0.17567 0.14305 0.06849 1.17431 0.81423 0.72463 0.61462 0.85812 0.88670 0.90806 0.04259 0.15182 0.18716 1.17447 0.81405 0.74598 0.64901 0.71038 0.90259 0.95225 0.00479 0.14789 0.22428 1.17431 0.81427 0.72381 0.61216 0.85382 0.89127 0.90435 0.04820 0.15442 0.17833 1.17424 0.81439 0.72290 0.69268 0.91947 0.88770 0.89979 0.24118 0.16932 0.20042 1.17426 0.81436 0.72485 0.68534 0.88488 0.90056 0.91414 0.16979 0.20157 0.22670 1.17457 0.81406 0.75571 0.53146 0.91331 0.68180 0.90857 0.03831 0.00377 0.12743 1.17423 0.81434 0.72768 0.68417 0.91883 0.88974 0.90969 0.20567 0.15157 0.18771 1.17424 0.81432 0.72812 0.68262 0.85688 0.92410 0.93462 0.11375 0.20283 0.22932 0.51474 0.27351 0.51336 0.29852 0.51340 0.28487 0.51596 0.27746 0.51267 0.26488 0.51329 0.29688 0.51488 0.28088 0.51468 0.25269 0.51121 0.25719 0.51405 0.29140 0.51393 0.28938 0.51243 0.27266 0.51067 0.27180 0.51084 0.25463 0.51123 0.27154 0.51079 0.27854 0.51090 0.27898 0.51408 0.26170 0.50785 0.26677 0.50781 0.23378 0.50729 0.28814 0.50746 0.26240 0.50934 0.25663 0.50710 0.28752 0.48665 0.37679 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S S P O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.171810 -0.211753 0.600092 -0.493996 -0.463897 -0.001708 -0.424531 -0.401374 -0.362246 -0.325691 -0.354937 -0.722089 -0.696439 0.051002 -0.663626 -0.660811 0.211747 0.188121 0.201731 0.206586 0.222450 0.189825 0.204234 0.232627 0.231600 0.194540 0.196683 0.214908 0.217533 0.234530 0.217224 0.210671 0.210118 0.224220 0.225384 0.258416 0.204566 0.230144 0.234024 0.205379 0.136555 0.00000 4.56298764e-01 9.91827758e-01 6.40474571e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1598 2.5210 1.6279 3.2172 -117.5224 -124.4721 -127.9376 -8.2981 -5.2600 -4.2814 5.7883 -1.1614 -4.6269 -8.2981 -5.2600 -4.2814 99.3567 108.9677 -28.6723 32.5852 46.9119 18.9409 53.3199 31.0968 4.7469 17.2220 -8364.5550 -1645.7457 -1204.9188 -196.8864 -86.4404 -154.0805 23.5625 20.3618 18.7817 -1627.6205 -1615.2534 -463.5365 -55.0374 -39.1721 -22.0412 0 -1720.9687026 4.383E-9 2.522E-5 4.3034841,-0.8634659,-3.4400182,-6.1694267,-3.9106933,-3.1831502 C01 [X(C11H25O2P1S2)] 0.4562988 0.9918278 0.6404746 @ 0.000014256 0.000041138 -0.000088247 -0.000008246 0.000031642 -0.000014439 -0.000095569 -0.000070714 0.000080763 0.000037745 0.000012500 -0.000018547 0.000078238 0.000093098 -0.000019439 0.000027513 0.000034786 -0.000024747 0.000030428 0.000028418 -0.000001563 -0.000016196 -0.000002459 -0.000008654 -0.000010427 -0.000015097 0.000017072 -0.000046995 -0.000009901 0.000078809 0.000007531 0.000004431 -0.000004841 0.000006279 0.000025180 -0.000002152 -0.000003934 -0.000012221 0.000010322 -0.000041398 -0.000076606 -0.000021592 -0.000002568 0.000029160 0.000014705 -0.000006349 -0.000009286 -0.000000822 -0.000005514 -0.000003952 0.000004721 -0.000012798 -0.000000675 -0.000001662 0.000007625 -0.000014969 0.000006039 -0.000007507 0.000000583 -0.000006391 0.000002858 -0.000010657 0.000006834 0.000003876 0.000002401 -0.000009408 0.000009655 0.000000432 -0.000002650 0.000005830 -0.000003872 -0.000007458 -0.000002175 0.000004124 -0.000028403 0.000004699 0.000006672 0.000001481 -0.000009774 -0.000004675 0.000007219 -0.000006545 -0.000002867 0.000008028 0.000001518 -0.000004231 0.000003802 0.000003756 -0.000020142 -0.000004898 0.000000798 0.000003272 0.000001440 -0.000006961 0.000000198 -0.000003534 0.000005815 0.000003922 -0.000000592 0.000006444 -0.000005931 0.000015638 0.000007107 -0.000009265 -0.000005511 0.000008369 -0.000017270 -0.000007187 0.000000493 -0.000008482 -0.000012324 0.000000357 -0.000002738 0.000003123 0.000000464 -0.000001376 0.000003991 0.000006726 -0.000002635 -0.000002263 0.000004575 -0.000011936 0.000033335 259.2202609999998 AuxInfo=1/0/N:13,12,15,16,11,8,9,7,10,14,6,4,5,3,2;1/E:(3,4);/CRV:15.1;1.1/rA:41S1S1POOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;;s6;s6;s7;s4s6;s9;s8;s11;s5;s14;s14;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2119 CBGUSER 000111420 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C11H25O2PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 259.2202609999998 0 1 AuxInfo=1/0/N:13,12,15,16,11,8,9,7,10,14,6,4,5,3,2;1/E:(3,4);/CRV:15.1;1.1/rA:41S1S1POOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;;s6;s6;s7;s4s6;s9;s8;s11;s5;s14;s14;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13411.inp" -scrdir="/scratch/" chk=000111420-Freq.chk nprocshared=8 mem=21GB #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 000111420 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 32 32 31 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000408 0.000091 0.110802 0.026921 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.153343e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1565.6775904282 234 520 234 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.2202609999998 AuxInfo=1/0/N:13,12,15,16,11,8,9,7,10,14,6,4,5,3,2;1/E:(3,4);/CRV:15.1;1.1/rA:41S1S1POOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;;s6;s6;s7;s4s6;s9;s8;s11;s5;s14;s14;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.750738 0.000000 2.335923 2.053698 0.000000 3.101213 3.270942 1.736886 0.000000 3.249563 3.160331 1.714456 2.654460 0.000000 5.117713 4.923875 4.050793 2.447828 5.005085 0.000000 6.041654 5.844378 5.263685 3.810318 6.429828 1.555657 0.000000 5.979921 4.959001 4.360148 2.940408 4.989201 1.554411 2.611240 0.000000 7.452329 7.236053 6.615795 5.042646 7.599504 2.603580 1.545424 3.144325 0.000000 3.729973 3.679645 2.778269 1.492104 4.068813 1.537192 2.503860 2.565867 3.916938 0.000000 8.457839 8.311310 7.836577 6.349072 8.964311 3.974963 2.573455 4.612819 1.546099 5.069131 0.000000 6.526306 4.600361 4.678173 3.693928 5.461006 2.621442 3.181106 1.545537 3.779063 3.171743 4.989737 0.000000 9.863816 9.685916 9.171314 7.608120 10.170334 5.176801 3.953832 5.562375 2.574739 6.434827 1.543900 5.964305 0.000000 3.589437 4.599404 2.816483 3.117739 1.516276 5.301235 6.779135 5.394751 7.801415 4.592886 9.204041 6.215293 10.313158 0.000000 4.781942 5.305457 3.631784 3.284883 2.470314 4.933264 6.473300 4.743021 7.243128 4.674461 8.731040 5.725262 9.671051 1.532745 0.000000 4.383782 5.453780 3.931851 4.588853 2.414489 6.827919 8.301157 6.862749 9.330764 6.059146 10.733112 7.597909 11.837169 1.530528 2.573539 0.000000 5.160916 5.606751 4.365163 2.637244 5.085985 1.110995 2.167105 2.163330 2.831043 2.145686 4.223180 3.540424 5.277276 5.055223 4.566085 6.575935 0.000000 5.743105 6.126347 5.411343 4.030349 6.677349 2.182402 1.110605 3.549405 2.170279 2.679239 2.746493 4.187444 4.204511 6.943173 6.802116 8.439297 2.487049 0.000000 6.272443 5.533732 5.355328 4.146854 6.658234 2.196509 1.109560 2.904380 2.177859 2.748850 2.833895 2.895798 4.255658 7.232588 7.025971 8.725951 3.091912 1.774541 0.000000 6.928622 6.056515 5.394978 3.890213 5.883779 2.174889 2.871184 1.107112 2.817548 3.503249 4.302743 2.178330 4.981112 6.112113 5.246697 7.565374 2.443612 3.858052 3.310212 0.000000 5.635564 4.667562 3.856170 2.541217 4.152708 2.168308 3.539047 1.106544 4.133036 2.773909 5.640858 2.173824 6.556602 4.484823 3.726150 5.906367 2.458290 4.340030 3.891274 1.771390 0.000000 7.502205 7.689536 6.788604 5.107557 7.605567 2.794827 2.182947 3.387543 1.110259 4.188426 2.180574 4.377842 2.811076 7.589506 6.926770 9.100501 2.570065 2.561549 3.094757 2.898043 4.190818 0.000000 7.969551 7.289007 6.826000 5.292152 7.697560 2.894135 2.187863 2.846281 1.108351 4.293126 2.173827 3.264856 2.784753 7.973352 7.284613 9.486722 3.259058 3.091728 2.509069 2.296312 3.871893 1.776628 0.000000 3.355604 4.206100 3.172218 2.113835 4.552847 2.194523 2.720752 3.531658 4.164553 1.106551 5.108163 4.191513 6.535111 4.928069 5.195784 6.341194 2.492205 2.420847 3.060303 4.345442 3.777353 4.362406 4.780581 0.000000 4.036906 3.059772 2.842280 2.130189 4.313697 2.199226 2.810703 2.842697 4.273573 1.107746 5.292003 2.862119 6.704633 5.147113 5.328415 6.533685 3.087227 3.099854 2.596334 3.867208 3.156690 4.784505 4.517598 1.805088 0.000000 8.208920 8.496863 7.900084 6.440694 9.093011 4.227991 2.806256 5.171123 2.179635 5.132268 1.109252 5.677888 2.182242 9.261841 8.908198 10.774039 4.343885 2.518687 3.187784 4.981044 6.131993 2.527435 3.089385 4.930646 5.443131 0.000000 8.608496 8.107195 7.905693 6.565244 9.147556 4.276666 2.789220 4.823042 2.178477 5.192360 1.109311 4.858294 2.181818 9.559290 9.174873 11.082134 4.770729 3.031118 2.595171 4.654446 5.907454 3.094031 2.534735 5.275935 5.181327 1.774696 0.000000 7.119846 5.252433 5.464381 4.442249 6.424842 2.913307 2.888636 2.212238 3.320184 3.586038 4.282848 1.105831 5.245355 7.181347 6.730498 8.596238 3.896466 3.918315 2.346710 2.563427 3.110286 4.136581 2.752894 4.450719 3.179580 5.049109 3.982337 0.000000 7.323501 5.111479 5.296467 4.433981 5.815501 3.562957 4.178924 2.188629 4.534361 4.161393 5.740855 1.105254 6.522217 6.568750 5.926130 7.862105 4.343971 5.225124 3.923262 2.497906 2.506420 5.061192 3.816822 5.219946 3.869758 6.532086 5.614997 1.781939 0.000000 5.876897 3.566406 3.950545 3.325640 4.872194 2.924397 3.583447 2.210024 4.513849 2.898051 5.655214 1.105490 6.783551 5.840530 5.601857 7.158394 3.913609 4.425659 3.153538 3.111297 2.538606 5.141926 4.176868 3.921881 2.294660 6.218961 5.428696 1.789578 1.777614 0.000000 10.611607 10.472552 10.033590 8.517307 11.116276 6.111597 4.771358 6.574976 3.538306 7.268658 2.203772 6.876602 1.105468 11.288074 10.705564 12.814436 6.244597 4.876137 4.954026 6.047702 7.593859 3.824672 3.803741 7.277199 7.477683 2.529072 2.530163 6.072605 7.453962 7.640963 0.000000 10.283494 9.744936 9.349610 7.805050 10.273346 5.360965 4.273640 5.434000 2.842042 6.696465 2.198160 5.678870 1.106456 10.476820 9.738658 11.993291 5.555094 4.769194 4.453475 4.746042 6.430617 3.179794 2.598392 6.967581 6.883944 3.108579 2.546978 4.928067 6.072331 6.586618 1.786932 0.000000 9.948775 10.072715 9.343712 7.698482 10.222786 5.320393 4.284125 5.744774 2.841271 6.648776 2.198447 6.396601 1.106469 10.202407 9.483666 11.705345 5.188770 4.459112 4.824977 5.065701 6.636220 2.625136 3.142527 6.707857 7.083747 2.549705 3.108552 5.827964 6.932024 7.254417 1.787075 1.785735 0.000000 2.901488 4.805528 2.815804 2.930985 2.135911 5.063459 6.440933 5.471562 7.505344 4.276689 8.827549 6.410047 9.977227 1.108641 2.186856 2.180973 4.712899 6.437078 6.968186 6.188642 4.705510 7.247180 7.827831 4.373845 4.958387 8.760425 9.225675 7.277475 6.922456 6.055195 10.907516 10.254301 9.833401 0.000000 5.539798 5.415877 4.062054 3.902273 2.704550 5.474855 7.029199 4.984291 7.747655 5.274653 9.269459 5.775939 10.160836 2.177881 1.103985 2.820028 5.241337 7.488616 7.486336 5.457650 3.891131 7.496821 7.640720 5.942870 5.776199 9.555737 9.655926 6.844340 5.779716 5.643721 11.218759 10.115909 10.016950 3.101743 0.000000 4.685748 5.049289 3.395341 2.563771 2.733654 3.881916 5.420264 3.700201 6.146381 3.805544 7.641946 4.798809 8.574274 2.180170 1.102258 3.520315 3.507676 5.800156 6.006231 4.184810 2.728377 5.842915 6.186354 4.399192 4.525183 7.849289 8.094746 5.760306 5.075121 4.785861 9.610776 8.639928 8.406342 2.510321 1.796010 0.000000 5.375155 6.357596 4.580671 4.110079 3.438244 5.543960 7.037213 5.441225 7.677888 5.420694 9.149685 6.573688 9.996834 2.171754 1.106181 2.843501 4.980013 7.297643 7.709549 5.790643 4.468361 7.212064 7.768405 5.822953 6.193481 9.274364 9.701214 7.540787 6.770353 6.556188 11.034298 10.104828 9.690370 2.547099 1.792649 1.795370 0.000000 5.176379 5.539055 4.318151 5.057778 2.635353 7.251310 8.762798 7.059086 9.756713 6.543146 11.202770 7.656787 12.273446 2.174997 2.832628 1.103789 7.088929 9.019682 9.117390 7.747407 6.040839 9.574864 9.794371 6.972755 6.907744 11.340171 11.506998 8.705859 7.776025 7.203228 13.277598 12.336291 12.177622 3.095719 2.630641 3.827848 3.213364 0.000000 3.976665 5.329923 3.933324 4.897174 2.665700 7.264374 8.663731 7.440451 9.811621 6.297977 11.147351 8.085095 12.338419 2.181536 3.523341 1.102756 7.080608 8.707269 9.023672 8.233348 6.559272 9.642581 10.037011 6.458488 6.690373 11.119419 11.440243 9.038319 8.430624 7.528098 13.272866 12.548988 12.253659 2.497017 3.828079 4.347313 3.843304 1.792109 0.000000 5.030893 6.489952 4.837244 5.251313 3.397280 7.338277 8.807341 7.418198 9.737766 6.697878 11.142851 8.305129 12.175247 2.171485 2.832135 1.105680 6.930791 8.901800 9.340610 8.013136 6.452683 9.387866 9.928435 6.909603 7.297001 11.144458 11.585296 9.296342 8.563818 7.968887 13.160924 12.362802 11.945836 2.554936 3.172625 3.840204 2.654147 1.793252 1.794565 0.000000 1.386557 3.506687 2.780349 4.059117 3.633971 6.136066 7.005703 6.866552 8.483538 4.651094 9.442194 7.161546 10.896488 4.291043 5.632851 4.769087 6.338996 6.748917 7.057142 7.889435 6.512805 8.649718 8.941379 4.372933 4.664795 9.223150 9.465422 7.748760 7.905458 6.349767 11.611717 11.277120 11.072963 3.842862 6.219508 5.663661 6.313878 5.411578 4.119513 5.547273 0.000000 C11H25O2PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.2202609999998 AuxInfo=1/0/N:13,12,15,16,11,8,9,7,10,14,6,4,5,3,2;1/E:(3,4);/CRV:15.1;1.1/rA:41S1S1POOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;;s6;s6;s7;s4s6;s9;s8;s11;s5;s14;s14;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5553953 0.1500217 0.1437171 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 59061 LenC2= 10592 LenP2D= 31233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.02D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 223 223 223 223 223 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1720.44139170715 -1720.56609155109 -0.124699843943 -1720.85488070119 -0.288789150100 -1719.90539089677 0.949489804426 -1720.87844333235 -0.973052435590 -1720.96001532770 -0.081571995343 -1720.96776359765 -0.007748269948 -1720.96858435718 -0.000820759537 -1720.96856350109 0.000020856097 -1720.96865223069 -0.000088729601 -1720.96865455408 -0.000002323398 -1720.96866620229 -0.000011648206 -1720.96866665909 -0.000000456799 -1720.96866643241 0.000000226675 -1720.96866690425 -0.000000471837 -1720.96866692102 -0.000000016774 -1720.96866692235 -0.000000001328 -1720.96866692261 -0.000000000260 -1720.96866692256 0.000000000056 -1720.96866692261 -0.000000000057 -1720.96866692 20 1.714570447672e+03 -7.192649626889e+03 2.191432921867e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676648. IVT= 186568 IEndB= 186568 NGot= 2818572288 MDV= 2440384461 LenX= 2440384461 LenY= 2440329264 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502117. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 3.93D+02 8.48D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 1.73D+02 2.23D+00. 123 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 1.67D+00 1.91D-01. 123 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 4.95D-04 1.83D-03. 52 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 4.67D-08 1.88D-05. 5 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 2.97D-12 2.93D-07. 2 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 9.20D-16 6.30D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 551 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.538 -0.863 184.737 -6.934 -8.495 182.425 288.187 -4.715 348.741 -15.109 -54.121 399.797 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2127.400S Wed Aug 9 14:30:20 2017 -88.10378 -88.07039 -76.50184 -18.80307 -18.80161 -9.97138 -9.95626 -9.90866 -9.89586 -9.89379 -9.89166 -9.89127 -9.89044 -9.88842 -9.88179 -9.87756 -7.70515 -7.67098 -6.47189 -5.72768 -5.72447 -5.71414 -5.69766 -5.68364 -5.68312 -4.68842 -4.68820 -4.68730 -0.96638 -0.93335 -0.74775 -0.72888 -0.70697 -0.69639 -0.66553 -0.65995 -0.64155 -0.62913 -0.58724 -0.56290 -0.55180 -0.52405 -0.51410 -0.49122 -0.46810 -0.44307 -0.42514 -0.41997 -0.41375 -0.40400 -0.38948 -0.38507 -0.37841 -0.36591 -0.35926 -0.35401 -0.35090 -0.34865 -0.34658 -0.34437 -0.32896 -0.32666 -0.31896 -0.31031 -0.30739 -0.29567 -0.29220 -0.28890 -0.28266 -0.27640 -0.27292 -0.27094 -0.25895 -0.25286 -0.23943 -0.22128 -0.21507 -0.11292 -0.03752 -0.03116 -0.00848 0.01989 0.07146 0.07413 0.07775 0.08793 0.09160 0.10315 0.10376 0.11013 0.11283 0.12390 0.12846 0.13656 0.14122 0.14509 0.14934 0.15412 0.15484 0.16004 0.16590 0.17175 0.17509 0.18303 0.18538 0.18570 0.18682 0.18978 0.19582 0.20279 0.20553 0.21494 0.21843 0.22401 0.22523 0.24538 0.25480 0.26097 0.26711 0.27195 0.27571 0.28504 0.28859 0.29670 0.30580 0.31907 0.32266 0.32577 0.33492 0.33752 0.34312 0.34964 0.35628 0.36365 0.37251 0.38177 0.39589 0.41110 0.41885 0.42778 0.43516 0.44181 0.44852 0.45694 0.46453 0.48081 0.48456 0.49171 0.49410 0.50395 0.52883 0.53518 0.54708 0.56548 0.57934 0.59385 0.60019 0.61813 0.64909 0.66323 0.70384 0.71261 0.74267 0.75705 0.78152 0.80854 0.82751 0.85614 0.86995 0.88962 0.91826 0.93270 0.94350 0.95659 0.96884 0.97717 0.97985 1.00375 1.01016 1.01952 1.02937 1.04496 1.07180 1.08024 1.08390 1.08879 1.09395 1.10297 1.11328 1.11574 1.12658 1.13352 1.14757 1.18292 1.19097 1.21341 1.24034 1.24505 1.25542 1.27572 1.30835 1.34065 1.37498 1.48681 1.56092 1.66504 4.58305 4.63405 4.70001 5.09179 5.11001 5.12829 5.13327 5.14899 5.21717 6.23652 7.26502 7.27572 22.46052 22.46605 22.54611 22.58709 22.60940 22.62170 22.62869 22.64760 22.67113 22.67596 22.68573 41.43550 41.49484 166.59669 191.45903 191.48266 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S S P O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.171827 -0.211616 0.599813 -0.493856 -0.463811 -0.001593 -0.424447 -0.401193 -0.362136 -0.325908 -0.354923 -0.722269 -0.696436 0.050984 -0.663538 -0.660812 0.211665 0.188117 0.201689 0.206537 0.222435 0.189782 0.204165 0.232666 0.231615 0.194527 0.196667 0.214916 0.217559 0.234575 0.217225 0.210664 0.210117 0.224203 0.225363 0.258403 0.204551 0.230139 0.234031 0.205372 0.136584 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 S S P O O C C C C C C C C C C C -0.035243 -0.211616 0.599813 -0.493856 -0.463811 0.210072 -0.034642 0.027779 0.031810 0.138373 0.036272 -0.055220 -0.058429 0.275187 0.024780 0.008731 0.00000 -4.71449235e-01 8.80768841e-01 -7.77082934e-01 2.15537764e+02 -8.63095856e-01 1.84737132e+02 -6.93368439e+00 -8.49508817e+00 1.82424593e+02 -10.7851 -5.9116 -0.0022 -0.0018 -0.0006 7.0545 17.2936 21.1566 25.6211 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6612 20.8982 25.6138 33.5918 49.3806 61.8548 69.0551 83.5675 89.9530 110.0957 115.2338 129.0370 142.9713 163.6570 177.6148 182.8104 200.1676 220.5830 227.9777 232.8552 242.0246 257.0985 277.3343 283.7549 304.8586 325.0039 353.1166 369.9815 405.5929 437.2377 449.4358 490.2490 530.8335 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