Gaussian 09 GINC-KIMIK2071 CBGUSER 000272024 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 260.15749999999986 0 1 AuxInfo=1/0/N:20,19,18,15,11,12,14,13,10,8,7,9,17,16,6,2,5,4,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,13.3,14.3,17.1,18.1/rA:36OOOO1O1CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;;s2s7s8;s1s8;s6s10;s3s6;s7;s8;s6;s1s4s14;s3s5s13;s13;s14;s15;s7;s8;s9;s10;s11;s11;s12;s12;s15;s2;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17050.inp" -scrdir="/scratch/" chk=000272024.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 000272024 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 6 6 6 6 7 7 7 8 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 18 18 19 19 20 20 10 16 9 30 12 17 16 17 7 11 12 15 9 13 21 9 10 14 22 23 11 24 25 26 27 28 17 18 16 19 20 29 31 32 33 34 35 36 1.4722 1.3979 1.4321 0.9766 1.4475 1.3792 1.1984 1.2092 1.5525 1.5399 1.5414 1.5211 1.5474 1.5081 1.1188 1.5469 1.5482 1.5121 1.1189 1.1198 1.5183 1.1164 1.1106 1.1165 1.1077 1.1056 1.4951 1.3354 1.4949 1.3292 1.3306 1.0918 1.0814 1.089 1.0864 1.0869 1.0827 1.0813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 9 12 7 7 7 11 11 12 6 6 6 9 9 13 9 9 9 10 10 14 2 2 2 7 7 8 1 1 1 8 8 11 6 6 6 10 10 25 3 3 3 6 6 27 7 7 17 8 8 16 6 6 20 1 1 4 3 3 5 13 13 31 14 14 33 15 15 35 1 2 3 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 16 30 17 11 12 15 12 15 15 9 13 21 13 21 21 10 14 22 14 22 22 7 8 23 8 23 23 8 11 24 11 24 24 10 25 26 25 26 26 6 27 28 27 28 28 17 18 18 16 19 19 20 29 29 4 14 14 5 13 13 31 32 32 33 34 34 35 36 36 110.8643 112.0599 122.4428 109.7555 108.4075 109.8806 110.3628 108.3101 110.1205 112.8568 109.4318 108.2349 108.2347 108.3534 109.6961 117.3035 109.4599 107.7471 103.427 108.8581 109.8925 109.6658 107.5568 101.4273 115.5998 110.7124 110.8781 106.2656 106.498 103.5509 119.092 110.0798 110.0788 116.1058 109.0297 109.2318 109.1713 107.8033 104.913 113.4712 101.9723 106.1631 112.8242 112.6181 109.0693 117.8063 123.3312 118.8532 108.1131 127.3996 124.4829 124.027 115.0908 120.8802 118.8218 108.5714 132.601 114.328 120.0249 125.6421 123.9116 122.4146 113.6683 122.9258 122.9304 114.1404 122.8116 124.5374 112.6469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 16 16 16 10 10 30 30 30 17 17 17 12 12 11 11 11 12 12 12 15 15 15 7 7 7 12 12 12 15 15 15 7 7 7 11 11 11 15 15 15 7 7 11 11 12 12 6 6 6 13 13 13 21 21 21 6 6 9 9 21 21 10 10 10 14 14 14 22 22 22 9 9 9 14 14 14 22 22 22 9 9 10 10 22 22 1 1 1 8 8 8 24 24 24 7 7 18 18 7 7 17 17 8 8 19 19 8 8 16 16 6 6 29 29 1 1 1 1 1 2 2 2 3 3 3 3 3 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 10 10 10 16 16 9 9 9 12 12 12 17 17 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 8 11 24 4 14 7 8 23 6 27 28 5 13 9 13 21 9 13 21 9 13 21 10 25 26 10 25 26 10 25 26 3 27 28 3 27 28 3 27 28 20 29 20 29 20 29 2 8 23 2 8 23 2 8 23 17 18 17 18 17 18 2 7 23 2 7 23 2 7 23 1 11 24 1 11 24 1 11 24 16 19 16 19 16 19 6 25 26 6 25 26 6 25 26 3 5 3 5 31 32 31 32 1 4 1 4 33 34 33 34 35 36 35 36 -14.0558 -141.9821 101.9337 -175.429 5.3395 -53.9832 72.4821 -171.0751 -25.3498 -146.9759 98.8708 -178.9825 1.7884 -58.4388 -179.0222 61.472 62.1708 -58.4126 -177.9184 -177.4403 61.9763 -57.5295 50.0458 -73.7238 172.1565 -69.3728 166.8577 52.7379 170.0089 46.2394 -67.8803 53.3485 168.6959 -67.2937 173.5804 -71.0722 52.9382 -66.891 48.4563 172.4668 179.7967 -0.7258 59.9118 -120.6106 -60.857 118.6206 168.2067 46.4421 -80.689 -70.5283 167.707 40.5759 48.3641 -73.4006 159.4683 37.4283 -143.6946 -85.9314 92.9456 156.0302 -25.0927 -147.2876 -24.4005 102.6474 95.3545 -141.7584 -14.7105 -24.1166 98.7705 -134.1816 -104.0076 16.0503 144.4905 16.569 136.6268 -94.9329 133.3897 -106.5524 21.8879 112.0707 -67.1928 -13.6982 167.0383 -129.788 50.9485 90.2118 -146.0921 -32.6504 -29.7278 93.9684 -152.59 -158.1685 -34.4724 78.9693 -8.6374 172.227 172.4339 -6.7018 0.4184 -178.6772 179.2843 0.1888 5.8265 -173.2588 -174.8833 6.0314 0.2463 179.5374 -178.9045 0.3866 179.5181 0.3064 0.0695 -179.1423 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 10739 LenP2D= 35750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 9.96D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00295 0.00477 0.00488 0.00592 0.00781 0.00840 0.01051 0.01210 0.01419 0.01467 0.01543 0.01901 0.02660 0.02921 0.02949 0.02954 0.03008 0.03013 0.03100 0.03431 0.03680 0.03790 0.03985 0.04070 0.04478 0.04579 0.04733 0.04923 0.04995 0.05211 0.05433 0.05601 0.05761 0.06139 0.06360 0.07017 0.07897 0.07940 0.08418 0.09001 0.09557 0.10071 0.11944 0.12877 0.13313 0.13930 0.15502 0.15897 0.15997 0.16000 0.16000 0.16001 0.16004 0.16070 0.16512 0.18278 0.18776 0.21992 0.22370 0.23909 0.24460 0.24698 0.24966 0.25104 0.26183 0.26407 0.27032 0.27409 0.27758 0.28358 0.29897 0.30282 0.30783 0.31023 0.31417 0.31630 0.31695 0.31736 0.31957 0.32003 0.32505 0.32841 0.32995 0.33103 0.34550 0.34617 0.34945 0.35187 0.35282 0.35691 0.35824 0.35982 0.37668 0.40232 0.43173 0.47830 0.51774 0.58090 0.59280 0.59529 0.95761 1.02596 RFO step: Lambda=-5.38042043D-07. 1 2 0.00107728 0.00000097 0.00000090 0.00000059 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.84960 2.70164 2.77504 1.87593 2.81107 2.65305 2.34510 2.35945 2.95721 2.94421 2.92879 2.90553 2.94633 2.87595 2.10203 2.95279 2.93470 2.87302 2.08975 2.08538 2.88893 2.09250 2.09269 2.08986 2.08288 2.08414 2.85143 2.56707 2.84034 2.55980 2.55943 2.07858 2.07142 2.06936 2.06749 2.07161 2.06925 2.07449 1.88925 1.89796 2.14905 1.92419 1.88802 1.90562 1.91666 1.90063 1.92880 1.95529 1.91028 1.89482 1.93303 1.87342 1.89539 1.99203 1.92356 1.88386 1.77569 1.92229 1.96709 1.94936 1.89926 1.79569 1.96996 1.92026 1.92144 1.82135 1.93519 1.83992 2.04560 1.90768 1.90239 2.03419 1.87688 1.92313 1.87449 1.89572 1.85015 1.98721 1.82068 1.87163 1.93104 1.95704 1.88877 2.07591 2.15421 2.05294 1.88118 2.26242 2.13817 2.18644 2.02512 2.07159 2.12913 1.88376 2.26995 2.05756 2.06085 2.16457 2.12412 2.09950 2.05955 2.12813 2.09239 2.06250 2.11335 2.14363 2.02610 -0.48250 -2.70016 1.52674 -2.95355 0.21335 -0.95582 1.23057 -3.01477 -0.40269 -2.50944 1.77279 3.13990 0.01937 -0.97373 -3.12487 1.09209 1.12230 -1.02884 -3.09506 -3.06103 1.07101 -0.99522 0.81766 -1.28658 2.98762 -1.26101 2.91793 0.90895 2.90799 0.80375 -1.20523 0.89858 2.94235 -1.23039 2.99932 -1.24009 0.87036 -1.18671 0.85706 2.96751 3.11795 -0.01413 1.01613 -2.11594 -1.09061 2.06050 3.12214 0.97547 -1.17830 -1.02278 3.11374 0.95996 1.04367 -1.10300 3.02641 0.69947 -2.45983 -1.46478 1.65910 2.76534 -0.39396 -2.94973 -0.77542 1.37769 1.34838 -2.76050 -0.60738 -0.80660 1.36770 -2.76236 -1.52850 0.61890 2.79362 0.54270 2.69009 -1.41837 2.63262 -1.50316 0.67156 1.69228 -1.39211 -0.42716 2.77163 -2.48516 0.71364 1.43128 -2.74639 -0.75261 -0.65669 1.44882 -2.84059 -2.83407 -0.72855 1.26523 -0.18385 2.98022 2.97443 -0.14469 0.03228 -3.10358 -3.12681 0.02052 0.14784 -2.96571 -3.04599 0.12364 -0.02662 3.09534 -3.10361 0.01834 -3.13144 0.02657 0.00041 -3.12477 0.00000 0.00009 -0.00003 0.00009 -0.00002 -0.00002 0.00027 0.00016 0.00001 -0.00002 0.00006 -0.00004 -0.00001 -0.00001 -0.00001 0.00005 -0.00003 -0.00007 0.00001 -0.00003 0.00006 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 0.00006 0.00003 -0.00007 0.00006 0.00005 0.00001 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00010 -0.00004 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00004 0.00003 -0.00004 -0.00004 0.00002 0.00000 0.00005 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00006 -0.00004 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00004 0.00003 0.00000 0.00004 0.00001 -0.00005 -0.00002 0.00004 -0.00002 -0.00003 0.00002 0.00001 -0.00009 0.00004 0.00005 -0.00004 -0.00003 0.00008 -0.00001 -0.00005 0.00006 -0.00003 -0.00004 0.00008 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00005 0.00004 0.00002 0.00002 0.00002 0.00003 -0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 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0.00067 0.00182 0.00217 0.00169 0.00204 0.00199 0.00234 -0.00085 -0.00063 -0.00104 -0.00076 -0.00053 -0.00095 -0.00057 -0.00035 -0.00077 0.00055 0.00049 0.00020 0.00073 0.00067 0.00037 0.00068 0.00062 0.00032 -0.00081 -0.00134 -0.00094 -0.00146 -0.00118 -0.00171 0.00020 -0.00001 0.00023 0.00010 -0.00012 0.00012 0.00024 0.00003 0.00026 -0.00120 -0.00084 -0.00153 -0.00116 0.00010 -0.00017 0.00044 0.00017 0.00091 0.00054 0.00140 0.00103 0.00070 -0.00012 0.00010 -0.00072 -0.00013 0.00000 -0.00001 0.00011 0.00002 0.00030 -0.00005 0.00021 0.00001 0.00000 0.00031 0.00020 -0.00004 -0.00008 0.00032 -0.00012 -0.00004 -0.00010 -0.00002 0.00025 -0.00014 -0.00023 0.00005 -0.00011 0.00028 -0.00007 -0.00002 -0.00011 -0.00004 0.00001 0.00011 0.00006 -0.00022 0.00012 0.00012 0.00002 0.00008 -0.00003 0.00001 0.00003 -0.00001 0.00004 -0.00034 -0.00008 0.00007 0.00008 -0.00009 0.00007 0.00001 0.00001 -0.00008 0.00012 -0.00004 0.00029 0.00001 -0.00013 -0.00026 0.00050 0.00037 -0.00054 -0.00020 0.00013 -0.00023 0.00045 -0.00003 0.00027 -0.00032 0.00000 -0.00033 0.00038 -0.00028 0.00016 -0.00003 0.00007 -0.00025 -0.00008 -0.00007 0.00008 -0.00010 -0.00017 0.00040 0.00036 0.00003 -0.00010 -0.00016 0.00002 -0.00017 -0.00037 0.00027 0.00010 0.00017 0.00009 -0.00024 -0.00009 0.00028 -0.00019 -0.00011 0.00008 0.00004 -0.00025 0.00005 0.00019 -0.00030 -0.00023 0.00053 -0.00009 -0.00032 0.00040 -0.00023 -0.00031 0.00053 0.00041 0.00036 0.00071 -0.00012 -0.00061 0.00326 0.00315 0.00289 0.00200 0.00198 0.00220 -0.00123 -0.00089 -0.00040 -0.00048 -0.00031 -0.00039 -0.00047 -0.00030 -0.00051 -0.00058 -0.00041 0.00000 0.00024 -0.00023 0.00005 0.00030 -0.00018 0.00014 0.00038 -0.00009 -0.00132 -0.00116 -0.00147 -0.00127 -0.00110 -0.00142 -0.00130 -0.00114 -0.00145 -0.00055 -0.00050 -0.00069 -0.00065 -0.00067 -0.00062 -0.00011 -0.00018 0.00047 -0.00006 -0.00013 0.00052 -0.00045 -0.00052 0.00014 0.00168 0.00188 0.00155 0.00174 0.00186 0.00205 0.00023 0.00057 0.00010 -0.00006 0.00027 -0.00019 0.00034 0.00068 0.00021 -0.00061 -0.00069 -0.00100 -0.00004 -0.00013 -0.00044 -0.00036 -0.00044 -0.00075 0.00044 0.00015 -0.00021 -0.00050 -0.00015 -0.00043 0.00083 0.00061 0.00093 0.00058 0.00035 0.00068 0.00073 0.00050 0.00082 -0.00100 -0.00063 -0.00119 -0.00082 0.00020 -0.00001 0.00039 0.00018 0.00051 -0.00002 0.00079 0.00025 0.00059 -0.00013 0.00025 -0.00047 0.00000 0.00003 -0.00004 -0.00001 2.84962 2.70194 2.77499 1.87614 2.81108 2.65305 2.34541 2.35966 2.95717 2.94412 2.92911 2.90541 2.94629 2.87585 2.10200 2.95304 2.93456 2.87279 2.08980 2.08528 2.88921 2.09243 2.09267 2.08975 2.08284 2.08414 2.85155 2.56714 2.84012 2.55992 2.55954 2.07860 2.07150 2.06932 2.06750 2.07164 2.06924 2.07454 1.88891 1.89788 2.14911 1.92427 1.88792 1.90569 1.91667 1.90063 1.92872 1.95542 1.91024 1.89511 1.93304 1.87329 1.89513 1.99253 1.92393 1.88332 1.77549 1.92243 1.96686 1.94981 1.89924 1.79596 1.96964 1.92026 1.92112 1.82173 1.93491 1.84008 2.04557 1.90775 1.90215 2.03411 1.87681 1.92322 1.87438 1.89555 1.85055 1.98757 1.82071 1.87153 1.93088 1.95706 1.88860 2.07554 2.15448 2.05304 1.88134 2.26251 2.13793 2.18635 2.02540 2.07140 2.12902 1.88385 2.27000 2.05731 2.06090 2.16476 2.12381 2.09927 2.06009 2.12805 2.09207 2.06290 2.11313 2.14332 2.02663 -0.48210 -2.69980 1.52744 -2.95367 0.21274 -0.95256 1.23372 -3.01188 -0.40068 -2.50746 1.77499 3.13867 0.01848 -0.97413 -3.12534 1.09178 1.12191 -1.02930 -3.09536 -3.06154 1.07043 -0.99563 0.81766 -1.28634 2.98739 -1.26096 2.91823 0.90877 2.90813 0.80413 -1.20532 0.89726 2.94119 -1.23186 2.99805 -1.24120 0.86894 -1.18801 0.85592 2.96606 3.11740 -0.01463 1.01544 -2.11659 -1.09127 2.05988 3.12203 0.97529 -1.17783 -1.02284 3.11360 0.96048 1.04322 -1.10352 3.02655 0.70116 -2.45795 -1.46324 1.66084 2.76720 -0.39191 -2.94950 -0.77486 1.37779 1.34831 -2.76023 -0.60758 -0.80626 1.36838 -2.76215 -1.52911 0.61820 2.79262 0.54265 2.68996 -1.41881 2.63227 -1.50361 0.67081 1.69271 -1.39197 -0.42737 2.77113 -2.48530 0.71320 1.43212 -2.74578 -0.75168 -0.65612 1.44917 -2.83991 -2.83334 -0.72805 1.26605 -0.18485 2.97958 2.97324 -0.14551 0.03248 -3.10358 -3.12642 0.02071 0.14835 -2.96573 -3.04521 0.12390 -0.02602 3.09520 -3.10336 0.01787 -3.13143 0.02660 0.00037 -3.12479 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000267 0.000034 0.005538 0.001077 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.195127e-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 1 1 2 2 3 3 4 5 6 6 6 6 7 7 7 8 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 18 18 19 19 20 20 10 16 9 30 12 17 16 17 7 11 12 15 9 13 21 9 10 14 22 23 11 24 25 26 27 28 17 18 16 19 20 29 31 32 33 34 35 36 1.5079 1.4296 1.4685 0.9927 1.4876 1.4039 1.241 1.2486 1.5649 1.558 1.5499 1.5375 1.5591 1.5219 1.1123 1.5626 1.553 1.5203 1.1059 1.1035 1.5288 1.1073 1.1074 1.1059 1.1022 1.1029 1.5089 1.3584 1.503 1.3546 1.3544 1.0999 1.0961 1.0951 1.0941 1.0962 1.095 1.0978 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-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 = 0.0001|-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 = -0.0001|-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 = 0.0 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 10 9 12 7 7 7 11 11 12 6 6 6 9 9 13 9 9 9 10 10 14 2 2 2 7 7 8 1 1 1 8 8 11 6 6 6 10 10 25 3 3 3 6 6 27 7 7 17 8 8 16 6 6 20 1 1 4 3 3 5 13 13 31 14 14 33 15 15 35 1 2 3 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 16 30 17 11 12 15 12 15 15 9 13 21 13 21 21 10 14 22 14 22 22 7 8 23 8 23 23 8 11 24 11 24 24 10 25 26 25 26 26 6 27 28 27 28 28 17 18 18 16 19 19 20 29 29 4 14 14 5 13 13 31 32 32 33 34 34 35 36 36 108.246 108.7453 123.1312 110.2478 108.1754 109.1838 109.8163 108.8978 110.5121 112.03 109.4512 108.5653 110.7543 107.3391 108.598 114.1346 110.2116 107.9373 101.7395 110.1392 112.7057 111.6903 108.8198 102.8857 112.8704 110.0227 110.0907 104.3558 110.878 105.4197 117.2045 109.3019 108.9991 116.5503 107.5375 110.1875 107.4002 108.6169 106.0058 113.8587 104.3172 107.2366 110.6402 112.1302 108.2184 118.9409 123.427 117.6247 107.7835 129.627 122.508 125.2739 116.0307 118.6932 121.9902 107.9316 130.0588 117.8893 118.0782 124.0205 121.703 120.2927 118.0036 121.9331 119.8853 118.1724 121.0861 122.8207 116.087 -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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 16 16 16 10 10 30 30 30 17 17 17 12 12 11 11 11 12 12 12 15 15 15 7 7 7 12 12 12 15 15 15 7 7 7 11 11 11 15 15 15 7 7 11 11 12 12 6 6 6 13 13 13 21 21 21 6 6 9 9 21 21 10 10 10 14 14 14 22 22 22 9 9 9 14 14 14 22 22 22 9 9 10 10 22 22 1 1 1 8 8 8 24 24 24 7 7 18 18 7 7 17 17 8 8 19 19 8 8 16 16 6 6 29 1 1 1 1 1 2 2 2 3 3 3 3 3 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 10 10 10 16 16 9 9 9 12 12 12 17 17 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 8 11 24 4 14 7 8 23 6 27 28 5 13 9 13 21 9 13 21 9 13 21 10 25 26 10 25 26 10 25 26 3 27 28 3 27 28 3 27 28 20 29 20 29 20 29 2 8 23 2 8 23 2 8 23 17 18 17 18 17 18 2 7 23 2 7 23 2 7 23 1 11 24 1 11 24 1 11 24 16 19 16 19 16 19 6 25 26 6 25 26 6 25 26 3 5 3 5 31 32 31 32 1 4 1 4 33 34 33 34 35 36 35 -27.6454 -154.7078 87.4756 -169.226 12.2239 -54.7647 70.5064 -172.7338 -23.0722 -143.7804 101.5734 179.9027 1.11 -55.7904 -179.0416 62.5723 64.3033 -58.948 -177.3341 -175.3843 61.3644 -57.0217 46.8483 -73.7158 171.178 -72.2508 167.1851 52.0789 166.6155 46.0513 -69.0548 51.4848 168.5843 -70.4959 171.8484 -71.052 49.8677 -67.9936 49.1059 170.0257 178.6452 -0.8095 58.2201 -121.2346 -62.4871 118.0582 178.8857 55.8904 -67.5118 -58.6008 178.4039 55.0017 59.7981 -63.1972 173.4006 40.0767 -140.938 -83.9259 95.0594 158.4425 -22.5722 -169.0072 -44.4286 78.9361 77.2562 -158.1651 -34.8005 -46.2149 78.3637 -158.2717 -87.5767 35.4601 160.0624 31.0942 154.1309 -81.2668 150.8383 -86.125 38.4773 96.9602 -79.7623 -24.4745 158.803 -142.3891 40.8884 82.0066 -157.3563 -43.1212 -37.6258 83.0113 -162.7536 -162.3801 -41.743 72.4921 -10.5336 170.7538 170.4222 -8.2904 1.8493 -177.8218 -179.153 1.1759 8.4706 -169.9228 -174.5225 7.0841 -1.525 177.3497 -177.8238 1.0509 -179.4181 1.5222 0.0233 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.15749999999986 AuxInfo=1/0/N:20,19,18,15,11,12,14,13,10,8,7,9,17,16,6,2,5,4,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,13.3,14.3,17.1,18.1/rA:36OOOO1O1CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;;s2s7s8;s1s8;s6s10;s3s6;s7;s8;s6;s1s4s14;s3s5s13;s13;s14;s15;s7;s8;s9;s10;s11;s11;s12;s12;s15;s2;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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5.193185 3.963207 2.400013 4.041693 0.000000 3.405454 4.673116 4.695190 5.654766 6.260002 2.166455 2.884788 3.045246 3.520812 2.139154 1.107405 3.476486 4.247600 4.353393 2.609516 4.503942 5.033678 5.149348 5.569627 3.160888 2.685850 3.134655 4.214782 2.343509 0.000000 2.603928 5.386092 4.168910 4.921810 6.184756 2.199914 3.521542 3.533876 3.976442 2.153968 1.105908 2.723900 4.706933 4.438166 2.838304 3.994017 4.979954 5.886487 5.785021 2.937593 3.844358 4.086546 4.237833 2.561685 1.767698 0.000000 3.569979 5.477769 2.058787 5.327632 4.279432 2.195731 3.488408 4.540729 4.108494 3.764874 2.883468 1.102214 3.859572 5.248707 2.707226 4.669138 3.307080 5.167202 6.500246 2.831271 4.338054 5.399673 3.818362 4.667034 3.786937 2.630327 0.000000 2.442607 4.155843 2.097957 3.845804 4.161730 2.214995 2.873928 3.246769 2.806522 2.871776 2.734825 1.102878 3.449727 3.672823 3.505115 3.164688 3.107055 4.794974 4.837827 4.148428 3.880993 4.265696 2.259952 3.923954 3.796003 2.926192 1.786424 0.000000 5.528488 4.965023 3.534783 7.592409 4.214399 2.249057 2.581390 4.846943 4.128679 4.600833 3.321960 3.317266 2.680751 6.241013 1.099937 6.509914 3.308989 3.228334 7.330863 2.115360 2.505992 5.042025 4.625649 5.294523 3.196686 3.828892 3.651928 4.271655 0.000000 5.015042 0.992700 5.124456 5.924330 5.286312 4.100921 2.645440 2.719289 2.019615 4.081203 4.477991 4.898572 3.204734 3.602627 5.055138 4.867289 4.468964 3.273297 3.837553 6.369581 2.444509 2.432140 2.860541 4.668497 4.545704 5.562768 5.950201 4.804291 4.847255 0.000000 6.595858 3.226011 4.632121 7.975639 3.942435 4.118127 2.793541 4.800907 3.587337 5.615352 5.181621 4.962075 2.147540 5.995422 4.239539 6.903179 3.476917 1.096149 6.522889 5.528320 2.481458 4.699987 4.192688 6.361283 5.115745 6.149144 5.867747 5.433985 3.489029 2.874869 0.000000 7.177796 4.128564 4.026397 8.409936 2.516341 4.576881 3.530648 5.806180 4.334094 6.510350 5.967313 4.896995 2.131948 6.819871 4.601086 7.490585 2.639728 1.095056 7.373349 5.757392 3.745192 6.009281 4.497798 7.432005 6.158783 6.773095 5.719274 5.440405 3.916832 4.184418 1.878264 0.000000 4.514257 3.049850 6.756186 4.128276 7.495703 5.836924 4.951159 2.913166 3.480752 4.249640 5.534629 6.179192 5.849180 2.144681 7.225183 3.512001 6.637098 6.344496 1.094068 8.331537 5.098867 2.864766 3.711447 4.472074 5.866723 6.366919 7.113536 5.490183 7.442640 3.347474 6.175434 7.166926 0.000000 4.088700 4.317084 6.953199 2.783737 8.011525 6.320572 5.800128 3.569001 4.283105 4.452059 5.885790 6.284911 6.712281 2.125204 7.829823 2.727141 7.159523 7.465843 1.096250 8.772115 6.205201 3.956314 4.105809 4.658814 6.456416 6.463999 7.067689 5.360204 8.269504 4.870395 7.515001 8.236315 1.879164 0.000000 6.313397 7.155911 4.617641 8.539484 5.755872 3.562607 4.656233 6.446911 6.057317 5.641252 4.116578 4.177159 4.880276 7.724738 2.136560 7.588057 4.968885 5.574063 8.980083 1.095003 4.704707 6.751034 6.388508 6.151238 3.991317 3.949414 3.807463 5.197980 2.448020 7.115023 5.919843 6.092396 9.290533 9.817400 0.000000 4.845134 6.747645 4.002661 7.035958 5.776333 2.856889 4.342124 5.565373 5.420106 4.481058 3.046439 3.118833 4.895821 6.625552 2.156671 6.202854 4.810508 5.944017 7.953363 1.097775 4.663672 6.076084 5.585229 4.998676 3.295676 2.498339 2.474964 3.956284 3.114490 6.886242 6.386539 6.580393 8.450740 8.666663 1.860463 0.000000 0.5319039 0.2775421 0.2372804 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= 227 227 227 228 228 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11628 NPrTT= 59808 LenC2= 10689 LenP2D= 35382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.05D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 228 228 228 228 228 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -955.622820455386 -955.500653488905 0.122166966481 -955.864811209376 -0.364157720472 -955.939361689310 -0.074550479933 -956.016724230521 -0.077362541212 -956.024289738055 -0.007565507534 -956.024680696053 -0.000390957998 -956.024789463998 -0.000108767944 -956.024813228022 -0.000023764024 -956.024678299299 0.000134928722 -956.024677063953 0.000001235347 -956.024678918315 -0.000001854362 -956.024678962250 -0.000000043935 -956.024679033502 -0.000000071252 -956.024679040211 -0.000000006709 -956.024679040381 -0.000000000171 -956.024679040402 -0.000000000020 -956.024679040410 -0.000000000009 -956.024679040 18 9.527153370770e+02 -5.571545808419e+03 1.993754379789e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.97366872e-01 -3.41843274e-01 -3.29447037e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 8 8 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 -0.004555445 -0.008992695 0.002813098 0.002275659 0.031160063 0.001675199 0.002183883 -0.005303642 0.005184840 0.043669928 -0.000349233 0.061248147 -0.045038026 0.045631100 0.025319979 0.002780167 -0.001147991 -0.000891484 0.000674649 -0.005180942 -0.000887864 0.005415677 -0.001690312 -0.009204884 -0.003876995 -0.001916443 0.006358792 0.007130015 -0.010029273 -0.009357714 -0.002649528 -0.012792890 -0.007295822 0.010188425 -0.009653199 0.005920178 0.007263025 -0.014351771 0.002952098 -0.005736925 -0.021050877 -0.005766597 0.004036276 0.018918995 -0.003353821 -0.024265354 0.006524771 -0.040190915 0.020318803 -0.018503645 -0.016169388 -0.016063189 0.018549911 -0.006113056 0.014867303 0.024093606 0.004997358 -0.011162697 -0.019690202 0.002458963 0.001527930 0.001078008 0.004241796 -0.005580097 -0.001787116 0.007217632 -0.000461513 -0.009149275 -0.006653126 -0.006104436 0.004403900 0.000269419 -0.001105925 0.002939735 0.001648727 0.001282881 0.005518132 -0.003536334 0.006697624 -0.000929704 -0.006358703 0.000638834 -0.004243122 -0.001445428 -0.005407838 0.000272462 -0.003016621 -0.002061766 -0.005517504 -0.011357249 0.004942961 -0.002376705 -0.010409289 -0.002233953 0.000720752 0.006941676 -0.003636020 0.003060077 -0.006502280 0.003145046 -0.004133429 0.007124158 -0.009107275 -0.000565032 -0.004588031 0.010007896 -0.003516512 0.006726547 0.061248147 0.013653430 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -956.047223604054 -956.047385447174 -0.000161843120 -956.047381229001 0.000004218173 -956.047387591055 -0.000006362055 -956.047445171503 -0.000057580448 -956.047443314496 0.000001857007 -956.047445857192 -0.000002542696 -956.047445869823 -0.000000012630 -956.047445926342 -0.000000056519 -956.047445926593 -0.000000000251 -956.047445926930 -0.000000000337 -956.047445926983 -0.000000000053 -956.047445926974 0.000000000009 -956.047445927 13 9.515808623126e+02 -5.517575468952e+03 1.967476511093e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 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= 27028 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.816819 -18.804267 -18.789896 -18.773368 -18.753851 -10.039222 -10.031821 -9.992951 -9.988306 -9.968682 -9.957706 -9.953089 -9.950396 -9.949121 -9.945499 -9.936347 -9.932369 -9.927646 -9.925601 -9.915916 -1.015582 -1.002230 -0.961336 -0.952701 -0.932361 -0.810365 -0.775206 -0.752984 -0.725033 -0.695940 -0.686865 -0.659933 -0.620870 -0.605735 -0.586079 -0.579324 -0.549333 -0.531016 -0.505911 -0.493639 -0.479323 -0.468569 -0.463409 -0.449084 -0.441584 -0.430715 -0.427401 -0.417843 -0.414665 -0.404409 -0.391534 -0.389042 -0.381723 -0.378647 -0.374860 -0.369247 -0.367968 -0.357803 -0.351144 -0.345842 -0.331997 -0.320735 -0.312854 -0.300553 -0.288057 -0.271693 -0.268157 -0.258577 -0.250677 -0.247929 -0.244536 -0.237973 -0.224904 -0.105941 -0.097279 -0.051820 -0.004497 0.010641 0.019038 0.026639 0.035375 0.045612 0.065790 0.073317 0.083473 0.091421 0.094102 0.097217 0.101465 0.106950 0.113325 0.118885 0.127229 0.133386 0.136051 0.140897 0.148482 0.154375 0.157796 0.164203 0.176658 0.180560 0.182032 0.192693 0.203209 0.205165 0.213279 0.217101 0.217580 0.223626 0.240121 0.243696 0.250542 0.258137 0.262505 0.267985 0.278099 0.283039 0.287789 0.301178 0.305283 0.310479 0.314580 0.328033 0.330715 0.346245 0.348739 0.352388 0.362124 0.364163 0.379427 0.386260 0.394540 0.412064 0.417529 0.420084 0.429819 0.435598 0.454152 0.456451 0.466466 0.469017 0.475934 0.486522 0.491574 0.502826 0.510995 0.521103 0.527143 0.536030 0.536830 0.547567 0.574568 0.580079 0.591753 0.608515 0.615631 0.630983 0.681243 0.701683 0.722039 0.750297 0.755489 0.763807 0.775774 0.787638 0.805718 0.813116 0.817647 0.837398 0.840067 0.859150 0.871439 0.885703 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0.32469 0.24000 0.39320 1.13255 0.85911 0.98169 0.84810 1.05852 1.24482 1.06713 0.31363 0.42081 0.26117 1.13254 0.85913 0.97814 0.85855 1.03082 1.11522 1.22545 0.29818 0.34625 0.38191 1.17433 0.81391 0.71859 0.58394 0.87400 0.85610 0.86093 -0.03351 0.00844 -0.08329 1.17430 0.81388 0.71326 0.69026 0.86371 0.86826 0.90213 0.06416 0.10575 0.21121 1.17428 0.81397 0.72025 0.65008 0.87077 0.85928 0.91369 0.06438 0.05509 0.20810 1.17447 0.81390 0.73517 0.61455 0.86917 0.73517 0.92759 0.05225 0.05000 0.24267 1.17447 0.81393 0.73902 0.62556 0.91096 0.90521 0.72064 0.13228 0.05896 0.03037 1.17426 0.81408 0.72136 0.67796 0.84560 0.90515 0.92628 0.05565 0.16737 0.24633 1.17442 0.81401 0.74170 0.68456 0.85085 0.85859 0.87385 0.15529 0.16649 0.09889 1.17440 0.81392 0.75459 0.36704 0.85207 0.86173 0.86901 0.00010 0.01779 -0.14387 1.17440 0.81393 0.75645 0.36802 0.86467 0.89008 0.83268 -0.00783 -0.03531 -0.05019 1.17447 0.81401 0.75993 0.45532 0.85459 0.92114 0.80211 0.07661 -0.01877 0.20680 1.17463 0.81386 0.80026 0.27834 0.77119 0.81297 0.86220 0.13206 0.17236 0.10099 1.17459 0.81389 0.79839 0.25995 0.79343 0.77697 0.88219 0.10579 0.09408 0.17090 1.17445 0.81408 0.75616 0.69709 0.85607 0.81847 0.92602 0.23670 0.17742 0.25062 1.17444 0.81410 0.75540 0.68527 0.86418 0.87195 0.86708 0.21119 0.16669 0.27939 1.17442 0.81423 0.75163 0.61897 0.89448 0.91795 0.80413 0.22168 0.13581 0.24842 0.51331 0.24369 0.51269 0.22299 0.51834 0.18576 0.51700 0.23625 0.50947 0.25561 0.50864 0.24627 0.51430 0.24957 0.51439 0.21862 0.51375 0.25437 0.48997 0.18651 0.51421 0.26351 0.50568 0.22613 0.51065 0.24297 0.50740 0.23254 0.51193 0.26745 0.51308 0.27669 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 O O O O O 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 -0.232372 -0.392040 -0.201418 -0.187530 -0.226195 0.226571 -0.406907 -0.329891 -0.214955 -0.111397 -0.534043 -0.418649 0.433210 0.393083 -0.046206 0.081148 0.129830 -0.707087 -0.689695 -0.581712 0.243009 0.264322 0.295898 0.246746 0.234926 0.245090 0.236129 0.266990 0.231878 0.323514 0.222276 0.268194 0.246377 0.260054 0.220619 0.210235 0.00000 3.11619988e-01 -6.90514127e-01 -3.54662140e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7921 -1.7551 -9.0146 9.2180 -134.8455 -115.7976 -120.3673 12.3461 0.4317 -5.8884 -11.1754 7.8725 3.3028 12.3461 0.4317 -5.8884 0.5110 -20.6027 -27.4086 -3.3007 11.8578 -83.2475 3.5374 14.7118 -11.7111 27.1589 -4112.7653 -1742.0951 -919.1150 170.3287 -30.1753 23.6516 -28.8399 -28.2825 -35.9610 -880.5415 -948.4167 -424.0632 -12.9463 7.4126 22.8176 0 -956.0474459 5.427E-9 7.994E-5 -8.3086201,5.853039,2.4555811,9.1789906,0.3209745,-4.3779076 C01 [X(C15H16O5)] 0.31162 -0.6905141 -3.5466214 @ -0.000089645 -0.000184437 0.000039604 0.000126818 -0.000015912 0.000094432 0.000029674 0.000051775 0.000061345 0.000162666 -0.000020739 0.000210670 -0.000117853 0.000046257 0.000109000 0.000015971 -0.000043265 -0.000113797 0.000032828 -0.000097796 0.000073452 0.000025703 -0.000086795 0.000094798 -0.000133861 0.000180548 -0.000061263 0.000209401 0.000139926 0.000022417 -0.000105861 -0.000118997 0.000009195 -0.000075462 0.000021341 0.000038865 0.000029606 0.000005705 -0.000107598 -0.000091708 -0.000150363 -0.000026696 0.000066259 0.000091876 0.000019474 -0.000115948 0.000187029 -0.000269154 0.000157893 -0.000069809 -0.000086300 -0.000092222 0.000085297 -0.000033126 0.000108443 0.000076397 -0.000046569 -0.000056273 -0.000130038 0.000009840 0.000002496 0.000038271 0.000003933 -0.000014405 0.000035123 -0.000008232 0.000005327 -0.000035903 -0.000029774 -0.000046391 0.000001889 -0.000004698 0.000003867 0.000030957 0.000004736 0.000019187 0.000036600 0.000019629 0.000007203 0.000007097 -0.000012591 -0.000006026 -0.000012059 0.000021289 -0.000028446 -0.000018284 0.000001258 -0.000071885 -0.000018138 -0.000079396 0.000043185 -0.000043789 -0.000028481 0.000017819 -0.000028804 0.000039703 -0.000036037 -0.000009805 -0.000012748 -0.000014994 -0.000038552 0.000031406 -0.000011260 0.000051151 -0.000011966 0.000043929 0.000036246 0.000027344 260.15749999999986 AuxInfo=1/0/N:20,19,18,15,11,12,14,13,10,8,7,9,17,16,6,2,5,4,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,13.3,14.3,17.1,18.1/rA:36OOOO1O1CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;;s2s7s8;s1s8;s6s10;s3s6;s7;s8;s6;s1s4s14;s3s5s13;s13;s14;s15;s7;s8;s9;s10;s11;s11;s12;s12;s15;s2;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000272024 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H16O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.15749999999986 0 1 AuxInfo=1/0/N:20,19,18,15,11,12,14,13,10,8,7,9,17,16,6,2,5,4,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,13.3,14.3,17.1,18.1/rA:36OOOO1O1CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;;s2s7s8;s1s8;s6s10;s3s6;s7;s8;s6;s1s4s14;s3s5s13;s13;s14;s15;s7;s8;s9;s10;s11;s11;s12;s12;s15;s2;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26702.inp" -scrdir="/scratch/" chk=000272024-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 000272024 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000417 0.000098 0.053639 0.015000 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.053866e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1642.4706366759 232 544 232 73 73 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 36 36 36 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 0 260.15749999999986 AuxInfo=1/0/N:20,19,18,15,11,12,14,13,10,8,7,9,17,16,6,2,5,4,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,13.3,14.3,17.1,18.1/rA:36OOOO1O1CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;;s2s7s8;s1s8;s6s10;s3s6;s7;s8;s6;s1s4s14;s3s5s13;s13;s14;s15;s7;s8;s9;s10;s11;s11;s12;s12;s15;s2;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.532732 0.000000 4.487501 4.547627 0.000000 2.337459 5.241706 5.817361 0.000000 6.425417 4.790672 2.273730 7.493090 0.000000 3.318603 3.892834 2.545566 5.361813 4.169152 0.000000 3.880889 2.505939 2.917204 5.544913 3.772551 1.564889 0.000000 2.418036 2.465451 4.618056 3.654673 5.886339 3.068531 2.601175 0.000000 3.251837 1.468487 3.534698 4.399287 4.425730 2.590387 1.559129 1.562551 0.000000 1.507946 3.865711 4.529130 3.559484 6.256988 2.625595 3.003990 1.552976 2.614897 0.000000 2.500820 4.365498 3.889459 4.791225 5.679423 1.558009 2.561999 2.630509 3.013336 1.528756 0.000000 3.200409 4.392048 1.487553 4.896883 3.655769 1.549851 2.522693 3.688527 3.056963 3.230370 2.542953 0.000000 5.087353 2.973132 2.498406 6.519715 2.438007 2.520155 1.521889 3.938928 2.535488 4.442797 3.899658 2.928539 0.000000 2.371959 3.107105 5.325844 2.489976 6.626667 4.272930 3.893668 1.520337 2.528730 2.384099 3.777076 4.454206 5.031550 0.000000 4.700296 5.032578 3.113530 6.841650 4.382268 1.537540 2.528670 4.453960 3.928144 3.919261 2.518558 2.536940 2.968371 5.760256 0.000000 1.429647 4.271126 5.142300 1.240974 6.812607 4.315983 4.436253 2.442623 3.324716 2.380707 3.693602 4.116336 5.542423 1.503041 5.808931 0.000000 5.283711 3.986815 1.403935 6.551723 1.248568 2.937624 2.610643 4.750992 3.365623 5.033449 4.435655 2.542980 1.508913 5.592920 3.333636 5.770546 0.000000 6.305536 3.300787 3.709566 7.650936 2.846941 3.721842 2.537565 4.816124 3.416171 5.521833 5.011261 4.277468 1.358437 5.929067 3.873946 6.653576 2.454187 0.000000 3.658386 3.361920 6.338823 3.038517 7.352667 5.487642 4.857221 2.602555 3.353404 3.694567 5.083518 5.648360 5.834637 1.354589 6.959351 2.506474 6.441190 6.544026 0.000000 5.229493 6.328258 3.820844 7.445164 5.261496 2.569737 3.834797 5.468295 5.132181 4.618642 3.107289 3.168943 4.241564 6.689848 1.354391 6.502926 4.325061 5.135867 7.964834 0.000000 4.471460 2.730009 3.939505 6.219751 4.570472 2.189661 1.112344 2.839217 2.168392 3.287536 2.805624 3.486289 2.152499 4.293639 2.725948 5.033326 3.498588 2.660810 5.174308 4.023254 0.000000 3.344553 2.581577 5.445469 4.530511 6.508606 3.641793 2.975969 1.105850 2.174581 2.194817 3.109096 4.558057 4.329720 2.198240 4.815106 3.345502 5.393088 4.964260 2.902142 5.864160 2.788708 0.000000 3.138925 2.024112 3.054826 3.927081 4.035444 2.898119 2.197020 2.200908 1.103538 3.026185 3.467201 2.763340 2.745840 2.601305 4.308077 3.059054 3.071430 3.765691 3.381954 5.418479 3.087990 3.068430 0.000000 2.094746 4.603674 5.603994 3.895049 7.330496 3.536328 3.917453 2.185106 3.531309 1.107306 2.159957 4.259638 5.411891 2.793015 4.632368 2.813846 6.098905 6.401470 3.950660 5.193185 3.963207 2.400013 4.041693 0.000000 3.405453 4.673115 4.695190 5.654766 6.260002 2.166455 2.884788 3.045246 3.520812 2.139153 1.107404 3.476486 4.247600 4.353393 2.609516 4.503941 5.033678 5.149348 5.569627 3.160888 2.685850 3.134654 4.214781 2.343509 0.000000 2.603928 5.386092 4.168910 4.921811 6.184756 2.199915 3.521542 3.533877 3.976442 2.153969 1.105908 2.723900 4.706933 4.438167 2.838304 3.994017 4.979955 5.886487 5.785022 2.937592 3.844359 4.086546 4.237833 2.561686 1.767698 0.000000 3.569979 5.477769 2.058787 5.327632 4.279432 2.195731 3.488409 4.540729 4.108494 3.764874 2.883468 1.102214 3.859572 5.248708 2.707226 4.669138 3.307080 5.167202 6.500247 2.831271 4.338054 5.399672 3.818362 4.667034 3.786937 2.630327 0.000000 2.442608 4.155843 2.097957 3.845804 4.161730 2.214995 2.873928 3.246770 2.806522 2.871777 2.734826 1.102877 3.449727 3.672823 3.505116 3.164688 3.107055 4.794975 4.837828 4.148429 3.880994 4.265696 2.259952 3.923955 3.796003 2.926193 1.786424 0.000000 5.528488 4.965023 3.534783 7.592410 4.214399 2.249058 2.581390 4.846944 4.128678 4.600832 3.321961 3.317267 2.680752 6.241013 1.099936 6.509914 3.308989 3.228334 7.330864 2.115359 2.505992 5.042025 4.625649 5.294523 3.196686 3.828892 3.651928 4.271656 0.000000 5.015043 0.992700 5.124456 5.924330 5.286312 4.100921 2.645440 2.719290 2.019615 4.081202 4.477991 4.898572 3.204735 3.602627 5.055138 4.867289 4.468964 3.273297 3.837553 6.369581 2.444509 2.432140 2.860541 4.668497 4.545703 5.562768 5.950201 4.804292 4.847255 0.000000 6.595858 3.226011 4.632120 7.975639 3.942435 4.118127 2.793541 4.800907 3.587337 5.615351 5.181621 4.962075 2.147540 5.995422 4.239538 6.903178 3.476916 1.096148 6.522888 5.528320 2.481458 4.699986 4.192689 6.361282 5.115745 6.149144 5.867747 5.433985 3.489029 2.874869 0.000000 7.177796 4.128563 4.026397 8.409936 2.516341 4.576881 3.530648 5.806180 4.334094 6.510349 5.967313 4.896995 2.131948 6.819871 4.601086 7.490585 2.639727 1.095056 7.373349 5.757392 3.745192 6.009280 4.497798 7.432005 6.158783 6.773095 5.719274 5.440405 3.916832 4.184418 1.878264 0.000000 4.514257 3.049850 6.756186 4.128276 7.495703 5.836923 4.951159 2.913166 3.480752 4.249641 5.534629 6.179192 5.849180 2.144681 7.225183 3.512002 6.637098 6.344496 1.094068 8.331537 5.098867 2.864766 3.711447 4.472075 5.866723 6.366920 7.113536 5.490184 7.442641 3.347474 6.175434 7.166926 0.000000 4.088700 4.317085 6.953200 2.783736 8.011525 6.320571 5.800128 3.569000 4.283105 4.452058 5.885789 6.284911 6.712280 2.125203 7.829822 2.727141 7.159523 7.465843 1.096249 8.772115 6.205201 3.956314 4.105809 4.658814 6.456415 6.463999 7.067689 5.360204 8.269504 4.870395 7.515001 8.236315 1.879165 0.000000 6.313396 7.155911 4.617641 8.539483 5.755872 3.562607 4.656233 6.446911 6.057316 5.641251 4.116577 4.177159 4.880276 7.724738 2.136560 7.588056 4.968885 5.574063 8.980083 1.095002 4.704707 6.751034 6.388508 6.151237 3.991317 3.949413 3.807462 5.197980 2.448020 7.115023 5.919843 6.092396 9.290533 9.817399 0.000000 4.845134 6.747645 4.002661 7.035959 5.776333 2.856890 4.342125 5.565373 5.420106 4.481058 3.046439 3.118833 4.895821 6.625552 2.156672 6.202853 4.810509 5.944017 7.953363 1.097775 4.663672 6.076084 5.585229 4.998676 3.295676 2.498339 2.474965 3.956285 3.114491 6.886242 6.386539 6.580394 8.450740 8.666663 1.860462 0.000000 C15H16O5 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 0 260.15749999999986 AuxInfo=1/0/N:20,19,18,15,11,12,14,13,10,8,7,9,17,16,6,2,5,4,3,1/CRV:1.3,2.3,3.3,4.3,7.3,8.3,13.3,14.3,17.1,18.1/rA:36OOOO1O1CCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;;s2s7s8;s1s8;s6s10;s3s6;s7;s8;s6;s1s4s14;s3s5s13;s13;s14;s15;s7;s8;s9;s10;s11;s11;s12;s12;s15;s2;s18;s18;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5319039 0.2775421 0.2372804 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= 11628 NPrTT= 59808 LenC2= 10689 LenP2D= 35382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.05D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 226 227 227 227 227 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -955.656135547948 -955.438103318193 0.218032229754 -955.858628961896 -0.420525643703 -955.946995098960 -0.088366137064 -956.034882724777 -0.087887625817 -956.046299833716 -0.011417108939 -956.046908233945 -0.000608400229 -956.047141100481 -0.000232866536 -956.047186165271 -0.000045064790 -956.047190643282 -0.000004478010 -956.047402730346 -0.000212087064 -956.047403134677 -0.000000404332 -956.047403077718 0.000000056960 -956.047403312101 -0.000000234383 -956.047403320531 -0.000000008430 -956.047403322238 -0.000000001707 -956.047403322468 -0.000000000231 -956.047403322538 -0.000000000070 -956.047403322545 -0.000000000007 -956.047403323 19 9.515811553871e+02 -5.517575670578e+03 1.967476475192e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 402653184 MDV= 37200017 LenX= 37200017 LenY= 37145752 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= 27028 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605127. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 3.10D+02 6.68D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 1.02D+02 1.23D+00. 108 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 3.78D-01 4.95D-02. 108 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 1.84D-04 9.17D-04. 82 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 2.36D-08 1.75D-05. 6 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 2.61D-12 1.39D-07. 3 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 1.13D-15 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 523 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.361 5.531 181.661 -11.715 10.759 138.692 297.068 2.025 349.441 -29.174 38.423 272.560 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8136.900S 2018-03-15T06:54:55.000+01:00 -18.81682 -18.80426 -18.78989 -18.77337 -18.75386 -10.03922 -10.03182 -9.99295 -9.98830 -9.96867 -9.95770 -9.95308 -9.95040 -9.94911 -9.94550 -9.93635 -9.93237 -9.92765 -9.92561 -9.91593 -1.01558 -1.00223 -0.96133 -0.95270 -0.93236 -0.81036 -0.77520 -0.75299 -0.72503 -0.69594 -0.68687 -0.65994 -0.62087 -0.60574 -0.58608 -0.57932 -0.54933 -0.53101 -0.50591 -0.49364 -0.47932 -0.46856 -0.46341 -0.44908 -0.44158 -0.43071 -0.42740 -0.41784 -0.41467 -0.40441 -0.39153 -0.38904 -0.38172 -0.37865 -0.37486 -0.36925 -0.36797 -0.35780 -0.35115 -0.34584 -0.33200 -0.32074 -0.31286 -0.30055 -0.28806 -0.27169 -0.26816 -0.25858 -0.25068 -0.24793 -0.24454 -0.23797 -0.22491 -0.10594 -0.09728 -0.05183 -0.00450 0.01064 0.01904 0.02665 0.03538 0.04563 0.06579 0.07332 0.08348 0.09142 0.09410 0.09722 0.10147 0.10695 0.11333 0.11888 0.12723 0.13340 0.13605 0.14090 0.14849 0.15437 0.15779 0.16420 0.17666 0.18056 0.18203 0.19269 0.20321 0.20517 0.21327 0.21710 0.21759 0.22362 0.24012 0.24369 0.25054 0.25813 0.26251 0.26798 0.27810 0.28304 0.28778 0.30118 0.30527 0.31048 0.31458 0.32803 0.33072 0.34625 0.34874 0.35241 0.36213 0.36416 0.37942 0.38627 0.39454 0.41207 0.41753 0.42009 0.42982 0.43559 0.45416 0.45646 0.46647 0.46902 0.47593 0.48653 0.49157 0.50283 0.51099 0.52111 0.52718 0.53604 0.53684 0.54756 0.57458 0.58009 0.59176 0.60851 0.61565 0.63099 0.68126 0.70170 0.72204 0.75030 0.75550 0.76381 0.77577 0.78763 0.80572 0.81312 0.81764 0.83742 0.84007 0.85916 0.87145 0.88572 0.89119 0.89666 0.91130 0.92325 0.92961 0.93410 0.95524 0.97429 0.98002 1.00492 1.00747 1.01980 1.05108 1.06558 1.08799 1.10287 1.12215 1.13096 1.14754 1.16211 1.17311 1.20641 1.21275 1.21596 1.23082 1.23999 1.25446 1.28557 1.32590 1.38810 1.40479 1.45174 1.53518 1.66268 1.67095 1.74736 1.76630 1.81030 22.30930 22.40270 22.43458 22.50889 22.51481 22.52220 22.55753 22.57908 22.62913 22.65243 22.66137 22.67823 22.68171 22.68910 22.70914 41.49129 41.50724 41.52980 41.54638 41.57354 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 O O O O O 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 -0.232402 -0.392027 -0.201427 -0.187539 -0.226196 0.227244 -0.406998 -0.329865 -0.214852 -0.111381 -0.534280 -0.418832 0.433042 0.393100 -0.046391 0.081177 0.129836 -0.707042 -0.689729 -0.581684 0.243036 0.264304 0.295843 0.246743 0.234954 0.245115 0.236133 0.266967 0.231886 0.323513 0.222262 0.268197 0.246385 0.260050 0.220632 0.210229 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 O O O O O C C C C C C C C C C C C C C C -0.232402 -0.068515 -0.201427 -0.187539 -0.226196 0.227244 -0.163962 -0.065561 0.080991 0.135362 -0.054211 0.084268 0.433042 0.393100 0.185495 0.081177 0.129836 -0.216583 -0.183295 -0.150823 0.00000 -2.51943377e-01 4.55677259e-01 -3.58901837e+00 1.90361105e+02 5.53110068e+00 1.81660581e+02 -1.17147330e+01 1.07593503e+01 1.38691549e+02 -50.7759 -16.5660 -5.4395 -0.0007 -0.0005 -0.0004 10.9837 42.3015 54.9836 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -50.7626 42.2768 54.9095 56.7733 87.9473 113.7474 119.4064 150.6055 174.1363 192.5091 226.5978 259.0490 269.6875 280.9556 303.2787 315.8512 335.7548 346.6231 382.4073 395.2972 404.4093 414.4643 428.8721 501.9051 524.8899 542.7016 561.6228 594.6069 607.3077 625.2167 643.8428 661.3887 694.1626 702.6770 746.9990 773.8576 781.2124 781.8664 809.9568 836.0105 869.2076 911.3553 931.8657 948.2771 948.6141 953.8984 977.1101 986.4685 991.7743 993.5241 995.9087 1002.4045 1023.2689 1044.8016 1054.4925 1076.1157 1086.5584 1112.3425 1151.4721 1162.1209 1172.7495 1204.4261 1228.0606 1246.6648 1253.9926 1260.1113 1280.0728 1289.4276 1305.9853 1322.1930 1324.5268 1334.8499 1345.4417 1359.8044 1365.7484 1371.5717 1415.1218 1421.1172 1425.3217 1445.4489 1482.5658 1623.0343 1649.9487 1658.0160 1674.9257 1695.9445 2949.0856 2989.3006 3004.7604 3022.6226 3032.9069 3052.7478 3055.6497 3086.1968 3095.8368 3097.1842 3098.8437 3104.6477 3195.1384 3211.7443 3217.8581 3528.9756 2.1523 5.5791 4.6606 9.2795 5.6087 5.2698 5.2226 4.7421 4.7578 3.6944 4.3285 1.6939 1.6773 2.2552 2.2309 4.0934 4.3351 4.2183 4.9612 5.0133 3.7897 4.9341 4.4056 3.0690 4.0065 3.5302 4.5346 5.9795 3.9074 4.1452 1.8652 2.1704 3.0187 2.9495 3.3477 2.1345 3.5110 2.6845 3.2544 3.9688 2.5108 2.4713 2.8186 1.7266 2.0072 2.5328 3.5576 1.5639 1.3947 1.2746 1.8529 2.0946 3.3794 2.0607 3.0035 4.6179 3.2378 2.0434 2.0917 1.7732 1.4399 1.4850 1.6454 1.9219 2.1720 1.5817 1.8803 1.8442 1.2652 1.3837 1.3688 1.3441 1.4868 1.3429 1.3435 1.1911 1.1967 1.1718 1.2019 1.0811 1.0844 9.5989 4.4867 6.5041 6.7866 11.5991 1.0835 1.0697 1.0786 1.0852 1.0593 1.0974 1.0882 1.0638 1.1064 1.0920 1.0627 1.0623 1.1132 1.1147 1.1155 1.0659 0.0033 0.0059 0.0083 0.0176 0.0256 0.0402 0.0439 0.0634 0.0850 0.0807 0.1309 0.0670 0.0719 0.1049 0.1209 0.2406 0.2879 0.2986 0.4275 0.4616 0.3652 0.4994 0.4774 0.4555 0.6504 0.6126 0.8427 1.2456 0.8491 0.9547 0.4555 0.5594 0.8570 0.8580 1.1006 0.7531 1.2625 0.9669 1.2579 1.6343 1.1177 1.2093 1.4421 0.9148 1.0642 1.3579 2.0012 0.8967 0.8083 0.7413 1.0828 1.2400 2.0848 1.3254 1.9677 3.1508 2.2522 1.4897 1.6340 1.4109 1.1668 1.2692 1.4620 1.7599 2.0124 1.4797 1.8153 1.8065 1.2714 1.4252 1.4149 1.4110 1.5858 1.4630 1.4765 1.3202 1.4120 1.3943 1.4386 1.3308 1.4043 14.8980 7.1964 10.5346 11.2174 19.6561 5.5522 5.6316 5.7376 5.8417 5.7412 6.0256 5.9862 5.9696 6.2474 6.1719 6.0123 6.0327 6.6958 6.7749 6.8055 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