Gaussian 09 GINC-KIMIK2023 CBGUSER 000167572 EM64L-G09RevD.01 9-Sep-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 315.0634609999999 0 1 AuxInfo=1/0/N:21,19,20,18,16,17,14,15,13,12,11,7,5,6,3,4,9,10,8,2,1/E:(5,6)(7,8)(13,14)(15,16)/CRV:18.1,21.4/rA:40P4OOOOOOOOO1OOCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;s1;s1;s1;;;s2;s3s13;s4s13;s5s14;s6s15;s7s16s17;s8;s11s19;s12s20;s13;s14;s15;s16;s17;s18;s3;s4;s5;s6;s7;s19;s19;s20;s9;s21;s21;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9490.inp" -scrdir="/scratch/" chk=000167572.chk nprocshared=4 mem=7GB #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 000167572 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 31 16 16 16 16 16 16 16 16 16 16 16 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 3 3 4 4 5 5 6 6 7 7 8 9 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 19 20 20 21 21 2 8 9 10 13 14 28 15 29 16 30 17 31 18 32 19 36 20 39 21 40 14 15 22 16 23 17 24 18 25 18 26 27 20 33 34 21 35 37 38 1.6142 1.6195 1.6185 1.5019 1.4272 1.4307 0.9726 1.431 0.9725 1.4306 0.9726 1.4271 0.9726 1.4306 0.9725 1.4172 0.9808 1.4295 0.9726 1.4238 0.9724 1.532 1.5282 1.0972 1.5321 1.0968 1.5282 1.0887 1.5336 1.0974 1.532 1.0973 1.0961 1.5245 1.0945 1.0954 1.5231 1.0957 1.0947 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 8 8 9 1 14 15 16 17 18 1 1 20 21 2 2 2 14 14 15 3 3 3 13 13 16 4 4 4 13 13 17 5 5 5 14 14 18 6 6 6 15 15 18 7 7 7 16 16 17 8 8 8 20 20 33 11 11 11 19 19 21 12 12 12 20 20 37 1 1 1 1 1 1 2 3 4 5 6 7 8 9 11 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 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 8 9 10 9 10 10 13 28 29 30 31 32 19 36 39 40 14 15 22 15 22 22 13 16 23 16 23 23 13 17 24 17 24 24 14 18 25 18 25 25 15 18 26 18 26 26 16 17 27 17 27 27 20 33 34 33 34 34 19 21 35 21 35 35 20 37 38 37 38 38 105.072 104.3785 114.4049 103.0653 114.577 114.0817 119.7464 107.3845 107.3255 107.3281 107.3498 108.0734 118.4428 118.9208 107.3584 107.4926 109.5096 109.4269 107.0732 111.8016 108.9589 109.9528 108.7426 107.8608 106.169 111.9492 110.6538 111.2257 108.675 109.5788 108.0921 110.1147 113.4409 106.8705 107.5717 108.9772 106.1584 113.0684 110.0573 110.7169 108.5222 109.632 106.7791 111.7998 109.6923 110.2713 108.9179 107.5346 106.0353 111.8764 111.0399 111.1773 109.8403 109.4683 108.3428 110.1315 110.0468 108.979 108.7223 107.9755 106.5729 111.4468 111.0275 110.9014 108.9392 107.0744 108.8031 111.1527 111.8386 108.8922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 10 2 9 10 2 8 10 1 1 1 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 1 1 1 39 39 39 40 40 40 2 2 2 15 15 15 22 22 22 2 2 2 14 14 14 22 22 22 3 3 3 13 13 13 23 23 23 4 4 4 13 13 13 24 24 24 5 5 5 14 14 14 25 25 25 6 6 6 15 15 15 26 26 26 8 8 8 33 33 33 34 34 34 11 11 11 19 19 19 35 35 35 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 2 2 2 8 8 8 9 9 9 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 13 13 13 19 19 19 36 36 36 14 15 22 13 16 23 13 17 24 14 18 25 15 18 26 16 17 27 20 33 34 19 21 35 20 37 38 3 16 23 3 16 23 3 16 23 4 17 24 4 17 24 4 17 24 5 18 25 5 18 25 5 18 25 6 18 26 6 18 26 6 18 26 7 17 27 7 17 27 7 17 27 7 16 27 7 16 27 7 16 27 11 21 35 11 21 35 11 21 35 12 37 38 12 37 38 12 37 38 173.4733 65.3705 -60.0012 -53.5799 55.4768 -179.9993 -81.5029 168.9205 44.0731 179.9985 57.1266 -62.007 179.4586 57.855 -61.4508 176.5309 56.1661 -59.9528 -179.4666 -56.5424 62.7394 178.7258 56.3593 -63.0972 59.7951 -61.6286 179.3585 180.0 -58.9605 59.7646 57.3838 178.4373 -62.3615 61.1351 -178.5671 -61.0253 65.6771 -175.2493 -50.565 -172.8718 -53.7982 70.8861 -51.1343 67.9392 -167.3764 58.711 178.7435 -61.5434 -62.7879 57.2446 176.9577 176.0488 -63.9188 55.7943 -69.9669 169.6605 45.2713 170.4406 50.0679 -74.3213 46.0744 -74.2983 161.3125 -58.8665 62.1725 -175.1793 -178.3507 -57.3117 65.3365 58.0239 179.063 -58.2889 71.5976 -169.6642 -44.8062 -168.8347 -50.0965 74.7615 -44.8061 73.9321 -161.2099 -66.1791 174.2658 49.4841 173.4279 53.8728 -70.9089 51.1105 -68.4446 166.7737 -61.3301 179.7732 55.6025 178.0303 59.1335 -65.0372 57.8658 -61.0309 174.7984 59.4609 -58.2891 179.7673 178.8023 61.0524 -60.8912 -56.9559 -174.7058 63.3506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 71373 LenC2= 11766 LenP2D= 36294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.19D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00273 0.00400 0.00473 0.00513 0.00592 0.00666 0.00775 0.01006 0.01090 0.01296 0.01301 0.01317 0.01329 0.02111 0.02207 0.02485 0.02560 0.04376 0.04593 0.04684 0.04712 0.04742 0.04828 0.04964 0.04981 0.05103 0.05228 0.05549 0.05618 0.05727 0.05853 0.05987 0.06053 0.06612 0.06931 0.07079 0.07195 0.07201 0.07405 0.07416 0.08368 0.10305 0.10818 0.11277 0.11872 0.12104 0.12887 0.13335 0.13431 0.14005 0.15252 0.15779 0.15988 0.16012 0.16114 0.16162 0.16304 0.16500 0.16550 0.16722 0.16868 0.17408 0.18009 0.19225 0.19371 0.20061 0.20360 0.21504 0.22341 0.22610 0.24162 0.26249 0.27526 0.27663 0.28708 0.29560 0.29802 0.30313 0.31124 0.31725 0.33737 0.33945 0.34022 0.34099 0.34149 0.34217 0.34257 0.34306 0.34336 0.34492 0.35034 0.37176 0.38966 0.40441 0.40771 0.41030 0.41186 0.41665 0.42166 0.42197 0.43384 0.46420 0.47964 0.51446 0.52375 0.52879 0.52888 0.52900 0.52928 0.53099 0.53510 0.69882 1.00593 RFO step: Lambda=-3.42345983D-08. 1 2 3 0.00130454 0.00000172 0.00000000 0.00000138 0.00000001 0.00000001 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 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 3.33326 3.21856 3.21500 2.98819 2.77228 2.79354 1.87466 2.76446 1.87664 2.76819 1.87375 2.76658 1.87523 2.79851 1.87897 2.82648 1.94424 2.76173 1.87777 2.76471 1.87219 2.91148 2.90926 2.10120 2.90667 2.08897 2.92777 2.09257 2.90233 2.10908 2.91422 2.10676 2.08384 2.90083 2.08778 2.08835 2.90356 2.10878 2.08283 2.10396 1.75223 1.78988 1.99248 1.80575 1.99556 2.08570 2.04267 1.87849 1.85990 1.90261 1.89440 1.90553 2.09866 1.90817 1.86944 1.90677 1.94858 1.88753 1.90685 1.91323 1.91028 1.89658 1.91955 1.88526 1.91523 1.90915 1.91576 1.91864 1.89108 1.89780 1.93859 1.92346 1.90457 1.90837 1.84356 1.96446 1.91217 1.93601 1.89801 1.90787 1.84816 1.93212 1.92626 1.92948 1.91637 1.91082 1.93728 1.94361 1.80683 1.94287 1.91664 1.91187 1.81219 1.90739 1.89246 1.96384 1.94761 1.93494 1.92569 1.88996 1.92159 1.93429 1.87836 1.91417 1.98569 1.83170 1.92963 1.90746 1.90128 1.90597 -2.95153 1.47360 -0.80850 -1.00483 0.84052 3.13749 -0.75278 -2.56943 1.47126 -1.59798 2.57896 0.51745 2.89205 0.80953 -1.28198 3.09168 1.00100 -1.09974 -2.90668 -0.79165 1.33494 2.83827 0.74645 -1.37191 1.12446 -1.05071 -3.10342 -3.03972 -0.94067 1.17033 0.86602 2.98578 -1.20475 0.78899 2.87327 -1.35689 1.06603 3.13391 -1.04279 -3.12598 -1.05810 1.04838 -1.04740 1.02047 3.12696 1.09884 -3.10983 -1.01410 -1.02930 1.04522 3.14095 -3.11630 -1.04177 1.05396 -1.03617 3.11362 1.01495 -3.12527 1.02452 -1.07415 1.05319 -1.08021 3.10431 -1.01138 1.08217 -3.09093 -3.08179 -0.98824 1.12185 1.10796 -3.08167 -0.97159 1.06857 -3.03903 -0.91871 3.12992 -0.97768 1.14264 -1.06046 1.11513 -3.04774 -1.11586 2.99530 0.87221 3.12496 0.95293 -1.17017 1.01158 -1.16045 2.99964 -0.98184 -3.07507 1.11515 -3.04225 1.14771 -0.94526 1.05301 -1.04022 -3.13319 1.21883 -0.82186 -2.90303 -2.94990 1.29259 -0.78859 -0.87846 -2.91916 1.28286 0.00005 0.00003 -0.00006 0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00005 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00011 -0.00005 -0.00007 -0.00008 -0.00007 -0.00009 -0.00010 -0.00011 -0.00004 -0.00006 -0.00007 0.00000 -0.00002 -0.00008 -0.00001 -0.00003 -0.00031 -0.00040 -0.00037 -0.00024 -0.00033 -0.00030 -0.00032 -0.00040 -0.00038 -0.00112 -0.00130 -0.00132 -0.00105 -0.00123 -0.00125 -0.00104 -0.00123 -0.00124 3.33356 3.21876 3.21477 2.98818 2.77214 2.79359 1.87468 2.76445 1.87664 2.76814 1.87375 2.76657 1.87522 2.79849 1.87897 2.82658 1.94414 2.76177 1.87778 2.76471 1.87218 2.91155 2.90929 2.10121 2.90664 2.08897 2.92775 2.09258 2.90234 2.10909 2.91420 2.10676 2.08384 2.90080 2.08775 2.08836 2.90350 2.10880 2.08285 2.10394 1.75221 1.78989 1.99236 1.80568 1.99558 2.08586 2.04275 1.87854 1.85990 1.90255 1.89444 1.90555 2.09838 1.90836 1.86939 1.90680 1.94875 1.88745 1.90690 1.91315 1.91020 1.89659 1.91962 1.88519 1.91522 1.90911 1.91575 1.91870 1.89105 1.89777 1.93861 1.92352 1.90456 1.90836 1.84354 1.96448 1.91216 1.93606 1.89798 1.90786 1.84812 1.93215 1.92627 1.92945 1.91638 1.91083 1.93724 1.94365 1.80685 1.94282 1.91668 1.91186 1.81209 1.90735 1.89251 1.96392 1.94758 1.93496 1.92569 1.88999 1.92154 1.93436 1.87836 1.91411 1.98568 1.83179 1.92955 1.90759 1.90116 1.90598 -2.95189 1.47332 -0.80892 -1.00472 0.84062 3.13775 -0.75315 -2.56975 1.47086 -1.59744 2.57954 0.51804 2.89167 0.80920 -1.28233 3.09164 1.00093 -1.09980 -2.90629 -0.79120 1.33538 2.83842 0.74663 -1.37176 1.12450 -1.05060 -3.10334 -3.04114 -0.94207 1.16897 0.86584 2.98571 -1.20490 0.78585 2.87034 -1.35980 1.06614 3.13394 -1.04272 -3.12591 -1.05810 1.04842 -1.04743 1.02038 3.12690 1.09900 -3.10967 -1.01393 -1.02926 1.04525 3.14099 -3.11611 -1.04160 1.05414 -1.03602 3.11373 1.01506 -3.12514 1.02461 -1.07406 1.05332 -1.08011 3.10440 -1.01145 1.08210 -3.09099 -3.08185 -0.98829 1.12180 1.10789 -3.08174 -0.97165 1.06849 -3.03913 -0.91882 3.12987 -0.97775 1.14256 -1.06053 1.11504 -3.04783 -1.11597 2.99526 0.87214 3.12489 0.95293 -1.17019 1.01150 -1.16046 2.99961 -0.98215 -3.07546 1.11478 -3.04249 1.14738 -0.94557 1.05269 -1.04063 -3.13357 1.21772 -0.82316 -2.90435 -2.95095 1.29136 -0.78983 -0.87950 -2.92038 1.28161 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000009 0.008895 0.001305 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.406831e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 3 3 4 4 5 5 6 6 7 7 8 9 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 19 20 20 21 21 2 8 9 10 13 14 28 15 29 16 30 17 31 18 32 19 36 20 39 21 40 14 15 22 16 23 17 24 18 25 18 26 27 20 33 34 21 35 37 38 1.7639 1.7032 1.7013 1.5813 1.467 1.4783 0.992 1.4629 0.9931 1.4649 0.9915 1.464 0.9923 1.4809 0.9943 1.4957 1.0288 1.4614 0.9937 1.463 0.9907 1.5407 1.5395 1.1119 1.5381 1.1054 1.5493 1.1073 1.5358 1.1161 1.5421 1.1149 1.1027 1.5351 1.1048 1.1051 1.5365 1.1159 1.1022 1.1134 -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 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 2 2 2 8 8 9 1 14 15 16 17 18 1 1 20 21 2 2 2 14 14 15 3 3 3 13 13 16 4 4 4 13 13 17 5 5 5 14 14 18 6 6 6 15 15 18 7 7 7 16 16 17 8 8 8 20 20 33 11 11 11 19 19 21 12 12 12 20 20 37 1 1 1 1 1 1 2 3 4 5 6 7 8 9 11 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 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 8 9 10 9 10 10 13 28 29 30 31 32 19 36 39 40 14 15 22 15 22 22 13 16 23 16 23 23 13 17 24 17 24 24 14 18 25 18 25 25 15 18 26 18 26 26 16 17 27 17 27 27 20 33 34 33 34 34 19 21 35 21 35 35 20 37 38 37 38 38 100.3956 102.5525 114.1604 103.4616 114.3374 119.5017 117.0361 107.6297 106.5645 109.0116 108.5409 109.179 120.2445 109.3298 107.1109 109.2501 111.6454 108.1473 109.2543 109.6198 109.4508 108.6662 109.9822 108.0177 109.7345 109.3865 109.7652 109.9301 108.3508 108.7359 111.073 110.2063 109.124 109.3415 105.628 112.5553 109.5595 110.9254 108.7482 109.3127 105.8915 110.7022 110.3666 110.5508 109.7997 109.482 110.9982 111.3605 103.5237 111.3185 109.8151 109.5419 103.8307 109.2852 108.43 112.5195 111.5896 110.8636 110.3338 108.2868 110.0991 110.8268 107.6223 109.6736 113.7717 104.9489 110.5595 109.2896 108.9351 109.2042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 8 9 10 2 9 10 2 8 10 1 1 1 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 1 1 1 39 39 39 40 40 40 2 2 2 15 15 15 22 22 22 2 2 2 14 14 14 22 22 22 3 3 3 13 13 13 23 23 23 4 4 4 13 13 13 24 24 24 5 5 5 14 14 14 25 25 25 6 6 6 15 15 15 26 26 26 8 8 8 33 33 33 34 34 34 11 11 11 19 19 19 35 35 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 2 2 2 8 8 8 9 9 9 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 13 13 13 19 19 19 36 36 36 14 15 22 13 16 23 13 17 24 14 18 25 15 18 26 16 17 27 20 33 34 19 21 35 20 37 38 3 16 23 3 16 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 315.0634609999999 AuxInfo=1/0/N:21,19,20,18,16,17,14,15,13,12,11,7,5,6,3,4,9,10,8,2,1/E:(5,6)(7,8)(13,14)(15,16)/CRV:18.1,21.4/rA:40P4OOOOOOOOO1OOCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;s1;s1;s1;;;s2;s3s13;s4s13;s5s14;s6s15;s7s16s17;s8;s11s19;s12s20;s13;s14;s15;s16;s17;s18;s3;s4;s5;s6;s7;s19;s19;s20;s9;s21;s21;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.614171 0.000000 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7.070608 7.148514 9.279474 9.812456 10.862000 4.047199 5.185453 6.725483 3.380368 2.126988 6.970823 7.279007 7.634961 8.810383 9.119069 9.390506 2.647366 2.170398 1.113367 7.628606 6.872623 7.690337 9.312436 9.653269 9.179646 7.697658 7.836561 10.229313 10.676035 11.242485 2.532604 2.944110 2.598720 5.864716 1.806017 0.000000 3.791544 4.294968 6.834349 6.275517 9.140715 8.227546 9.863979 2.246390 4.913472 4.398113 0.993674 3.940107 5.655352 6.757077 6.115767 8.112102 7.600299 8.467882 2.536518 1.994431 3.281323 5.890371 6.835937 5.619886 8.261524 7.779143 8.629526 7.775533 6.840332 10.010704 9.201300 9.969112 3.550914 2.886448 2.419853 5.737227 3.461739 4.109795 0.000000 6.489408 7.118067 8.905228 8.971553 11.333444 11.439868 12.742975 4.875163 6.634890 7.503648 3.219257 0.990721 8.581155 9.172307 9.237220 10.698333 10.768368 11.271857 3.995480 2.608083 2.019333 9.031639 8.950340 9.042264 11.034932 11.144666 11.196377 9.632566 9.605433 12.293443 12.371626 13.006586 4.206507 4.590179 2.379817 7.520492 2.868959 2.510540 4.006566 0.000000 0.5075153 0.1176672 0.1096323 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= 240 240 241 241 241 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 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= 14196 NPrTT= 71373 LenC2= 11663 LenP2D= 35800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.44D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 241 242 242 242 242 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1520.83898384939 -1520.69839575151 0.140588097872 -1521.27529716988 -0.576901418366 -1521.40623097176 -0.130933801879 -1521.49339307995 -0.087162108188 -1521.49789446914 -0.004501389191 -1521.49872410790 -0.000829638764 -1521.49880515561 -0.000081047704 -1521.49880839830 -0.000003242695 -1521.49903845343 -0.000230055126 -1521.49903862028 -0.000000166857 -1521.49903877695 -0.000000156669 -1521.49903903639 -0.000000259433 -1521.49903904716 -0.000000010776 -1521.49903904746 -0.000000000296 -1521.49903904750 -0.000000000040 -1521.49903904750 -0.000000000003 -1521.49903905 17 1.517496973009e+03 -7.876991292326e+03 2.692431776552e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.44159620e+00 -7.16755941e-02 2.78867035e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 15 8 8 8 8 8 8 8 8 8 8 8 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 0.008164974 0.010594583 -0.014553809 0.002391830 -0.055342177 -0.023150968 0.019798315 -0.001423076 0.023025546 0.009427720 -0.017933352 -0.012863119 0.012698569 -0.020897149 -0.014333713 0.007155423 0.022206164 -0.014443274 -0.035466288 -0.005361470 -0.010565088 0.022548175 0.016668873 -0.020782650 0.007417911 -0.005378954 0.062764561 -0.026320278 0.074592202 -0.029035106 0.007503468 -0.015639446 -0.019893719 0.018975382 -0.018677964 -0.011764914 -0.015751712 -0.002959577 -0.002023515 0.001001497 -0.000972127 -0.003799706 -0.021492091 0.002432638 0.004206089 0.000312087 0.018961658 -0.012707539 0.006520449 -0.010816921 -0.002332339 0.023060632 0.004117399 0.010320163 0.022528870 -0.030889176 0.018817542 -0.016409694 0.000130286 0.004327856 -0.006481069 0.002589427 0.000544986 -0.006057722 -0.001908835 0.010613575 -0.006789601 0.009759720 -0.010110500 0.007348964 0.008080262 0.009021813 0.003913734 0.007862465 0.014633163 0.003151374 -0.007606332 0.014975338 0.001841697 0.000154012 -0.002755724 -0.004174919 -0.015557188 -0.004616168 -0.008105229 0.013136332 -0.007464081 -0.016754202 -0.004924926 -0.000268235 -0.017657005 -0.000620132 -0.000794710 -0.002309671 -0.000909457 0.018928306 -0.000095432 -0.000966722 0.009681436 -0.000423655 -0.008370980 -0.002226754 0.004913193 0.008903049 0.012975858 0.001341427 0.003354540 0.003944728 -0.002347687 -0.002891612 -0.003676618 -0.007475387 0.001515719 0.012773791 -0.009532402 0.012361749 -0.008863719 0.011628350 0.012626496 0.001471219 0.074592202 0.015989277 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1521.57804026045 -1521.57805453483 -0.000014274377 -1521.57805388976 0.000000645074 -1521.57805474527 -0.000000855510 -1521.57805477400 -0.000000028732 -1521.57805478257 -0.000000008570 -1521.57805478411 -0.000000001543 -1521.57805478410 0.000000000012 -1521.57805478418 -0.000000000080 -1521.57805478 9 1.515370238388e+03 -7.768118049380e+03 2.639370143806e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.525536 -18.818659 -18.817758 -18.807658 -18.805737 -18.804247 -18.800284 -18.784219 -18.781065 -18.755132 -18.752380 -18.750113 -10.000949 -9.998108 -9.997028 -9.996928 -9.995468 -9.988442 -9.963644 -9.959248 -9.943933 -6.494244 -4.710822 -4.710381 -4.710005 -1.002189 -0.994142 -0.984545 -0.973032 -0.962497 -0.953810 -0.944077 -0.933359 -0.925985 -0.912172 -0.887797 -0.787468 -0.711419 -0.704405 -0.703555 -0.633242 -0.612846 -0.601736 -0.567875 -0.555947 -0.544384 -0.526577 -0.519579 -0.501172 -0.495198 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0.05259 1.17442 0.81402 0.74067 0.54768 0.69734 0.93781 0.92243 0.00135 0.20923 0.18827 1.17445 0.81414 0.74916 0.63025 0.87371 0.78699 0.91516 0.07800 0.10302 0.15311 1.17444 0.81409 0.74496 0.53729 0.89181 0.78139 0.87674 0.10527 0.04626 0.10806 1.17440 0.81425 0.74386 0.60111 0.72329 0.90872 0.95873 0.05418 0.12260 0.19820 0.50847 0.22562 0.50717 0.20003 0.51193 0.22746 0.51196 0.26537 0.51324 0.27557 0.50976 0.19149 0.46458 0.13292 0.47710 0.15194 0.47595 0.15287 0.47825 0.15542 0.48543 0.17502 0.51007 0.25602 0.50948 0.23853 0.51230 0.29146 0.43136 0.13558 0.51204 0.25208 0.51346 0.31516 0.47965 0.15367 0.48975 0.17886 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 P O O O O O O O O O O O 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 1.392030 -0.520378 -0.565738 -0.450545 -0.472063 -0.451477 -0.436786 -0.554465 -0.679997 -0.592979 -0.443052 -0.421540 -0.066195 -0.038156 -0.128757 -0.141498 -0.160522 -0.233227 -0.277989 -0.080319 -0.299333 0.265909 0.292799 0.260615 0.222675 0.211196 0.298750 0.402498 0.370958 0.371180 0.366335 0.339543 0.233915 0.251986 0.196233 0.433063 0.235886 0.171377 0.366681 0.331388 0.00000 -3.71726823e+00 -1.20252794e+00 5.70914323e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.4484 -3.0565 1.4511 10.0359 -124.3133 -137.9679 -143.6837 -9.9506 8.7827 -6.9328 11.0083 -2.6463 -8.3620 -9.9506 8.7827 -6.9328 -313.9587 -31.5536 -147.8650 -28.3033 2.1675 131.4718 -75.1533 -40.4301 -45.7906 4.8461 -9791.7191 -1027.8567 -1679.3903 -473.9007 841.3152 -308.4111 -3.4394 8.3207 12.1389 -1768.8580 -1973.1035 -484.8128 34.8941 -21.7047 -95.8512 0 -1521.5780548 4.871E-9 1.741E-5 8.1844006,-1.9674369,-6.2169637,-7.3980177,6.5296971,-5.1543705 C01 [X(C9H19O11P1)] -3.7172682 -1.2025279 0.5709143 @ 0.000020758 -0.000061473 0.000071256 -0.000037859 -0.000016205 -0.000033422 -0.000011332 -0.000016102 0.000022472 -0.000001817 0.000009686 -0.000001715 0.000005687 -0.000004067 -0.000003595 0.000004293 0.000017892 -0.000011728 0.000002742 0.000015247 -0.000009288 0.000030963 0.000037678 0.000034116 -0.000063966 0.000026523 -0.000025974 -0.000006815 0.000004934 0.000009413 0.000010995 0.000004694 0.000007505 0.000000624 -0.000030461 0.000020640 0.000023892 0.000008783 -0.000019313 -0.000037727 0.000000792 -0.000023411 0.000009499 0.000004476 0.000008560 0.000003538 0.000005780 -0.000011315 0.000000462 0.000002559 0.000007388 0.000000774 0.000018308 -0.000012207 -0.000003561 -0.000036676 -0.000023796 0.000004665 -0.000027573 0.000013275 0.000005730 0.000012893 0.000006130 -0.000004301 -0.000005804 0.000004502 -0.000005018 -0.000000298 -0.000006676 0.000004208 0.000009539 0.000003418 0.000002897 -0.000001580 -0.000002203 0.000006995 0.000008589 -0.000003140 0.000001713 0.000009764 -0.000013084 0.000000392 -0.000003693 -0.000008788 0.000006135 0.000012436 -0.000001247 -0.000008174 0.000010509 -0.000024968 0.000004087 0.000015836 -0.000005426 -0.000000512 0.000005490 -0.000008807 -0.000003630 -0.000008845 0.000002578 -0.000001252 -0.000003874 0.000004617 -0.000000608 -0.000012112 0.000010599 0.000039499 0.000002983 -0.000005715 -0.000001677 -0.000003025 0.000004677 -0.000000199 -0.000009022 0.000002521 0.000001271 -0.000007348 0.000017443 -0.000003371 0.000002769 0.000004708 315.0634609999999 AuxInfo=1/0/N:21,19,20,18,16,17,14,15,13,12,11,7,5,6,3,4,9,10,8,2,1/E:(5,6)(7,8)(13,14)(15,16)/CRV:18.1,21.4/rA:40P4OOOOOOOOO1OOCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;s1;s1;s1;;;s2;s3s13;s4s13;s5s14;s6s15;s7s16s17;s8;s11s19;s12s20;s13;s14;s15;s16;s17;s18;s3;s4;s5;s6;s7;s19;s19;s20;s9;s21;s21;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000167572 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C9H19O11P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 315.0634609999999 0 1 AuxInfo=1/0/N:21,19,20,18,16,17,14,15,13,12,11,7,5,6,3,4,9,10,8,2,1/E:(5,6)(7,8)(13,14)(15,16)/CRV:18.1,21.4/rA:40P4OOOOOOOOO1OOCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;s1;s1;s1;;;s2;s3s13;s4s13;s5s14;s6s15;s7s16s17;s8;s11s19;s12s20;s13;s14;s15;s16;s17;s18;s3;s4;s5;s6;s7;s19;s19;s20;s9;s21;s21;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11110.inp" -scrdir="/scratch/" chk=000167572-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000167572 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 31 16 16 16 16 16 16 16 16 16 16 16 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000563 0.000110 0.092964 0.027306 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.372937e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2091.7996214452 256 592 256 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.0634609999999 AuxInfo=1/0/N:21,19,20,18,16,17,14,15,13,12,11,7,5,6,3,4,9,10,8,2,1/E:(5,6)(7,8)(13,14)(15,16)/CRV:18.1,21.4/rA:40P4OOOOOOOOO1OOCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;s1;s1;s1;;;s2;s3s13;s4s13;s5s14;s6s15;s7s16s17;s8;s11s19;s12s20;s13;s14;s15;s16;s17;s18;s3;s4;s5;s6;s7;s19;s19;s20;s9;s21;s21;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.763888 0.000000 3.268951 2.941035 0.000000 4.614756 2.854498 4.241093 0.000000 5.789354 4.881059 2.767233 4.492768 0.000000 6.370367 4.840040 5.680758 2.772761 4.956649 0.000000 6.986054 5.736194 4.927158 4.306678 2.974787 2.978752 0.000000 1.703190 2.663897 4.719744 5.264137 7.219622 7.319106 8.359025 0.000000 1.701305 2.703728 2.611471 5.269486 5.367080 7.214585 7.247973 2.672903 0.000000 1.581285 2.809799 3.968040 5.400942 6.275739 6.539437 7.111719 2.760639 2.836287 0.000000 4.388147 4.748741 7.230886 6.532850 9.508045 8.680589 10.338052 2.745580 5.286922 5.211925 0.000000 6.505532 6.887682 8.801175 8.473262 11.089712 10.983962 12.397688 4.896012 6.714001 7.621696 3.019663 0.000000 2.759697 1.467027 2.472981 2.434799 3.765128 3.780384 4.322539 4.038577 3.447716 3.264795 6.166618 8.341477 0.000000 3.562393 2.488634 1.478278 2.879964 2.392840 4.260299 3.845870 4.906961 3.505519 4.257575 7.148536 8.929682 1.540686 0.000000 4.006261 2.434983 3.824876 1.462890 4.278854 2.405377 3.860118 4.961493 4.890847 4.409433 6.583829 8.866654 1.539513 2.517276 0.000000 4.854225 3.826464 2.440866 3.495121 1.464863 3.828002 2.486353 6.313363 4.840031 5.198464 8.564606 10.450616 2.512541 1.538146 2.956265 0.000000 5.214577 3.810247 4.315994 2.448761 3.850648 1.464009 2.496986 6.376586 5.948437 5.352693 8.111235 10.408094 2.533408 2.970042 1.549312 2.541487 0.000000 5.671334 4.316312 3.812806 2.946648 2.496114 2.473413 1.480907 6.964766 5.972479 5.982559 8.903967 10.918286 2.958712 2.532225 2.540867 1.535847 1.542141 0.000000 2.775659 3.158348 5.064131 5.299493 7.448331 7.727655 8.784902 1.495709 3.113249 4.138803 2.459944 3.842185 4.606772 5.206260 5.405398 6.719363 6.891236 7.326054 0.000000 4.018897 4.538642 6.580117 6.535770 8.979441 8.919223 10.212908 2.385637 4.458238 5.123174 1.461448 2.512668 6.005372 6.716734 6.670865 8.216722 8.194218 8.751737 1.535052 0.000000 5.285109 5.521952 7.409797 7.086156 9.641006 9.649350 10.966314 3.779167 5.468257 6.538532 2.430187 1.463022 6.958833 7.493243 7.504611 9.014077 9.034769 9.486044 2.528711 1.536495 0.000000 2.765755 2.112892 2.722296 3.393010 4.060394 4.094491 4.436066 4.249326 3.594455 2.701008 6.539585 8.889204 1.111906 2.179669 2.168448 2.734429 2.754106 3.299182 5.116877 6.449500 7.566533 0.000000 4.043332 2.746340 2.123880 2.513044 2.636939 4.380748 4.155118 5.106482 3.867599 5.015588 7.083288 8.614050 2.178894 1.105434 2.755275 2.178776 3.344673 2.793193 5.090969 6.588056 7.153580 3.095615 0.000000 4.050613 2.657552 4.634329 2.128652 5.333103 2.669970 4.668965 4.799455 5.255769 4.250992 6.161359 8.678361 2.171018 3.477341 1.107342 3.954411 2.182427 3.496828 5.385140 6.480506 7.401194 2.492870 3.766403 0.000000 4.831913 4.107081 2.658404 4.241404 2.118050 4.192026 2.744174 6.426184 4.907208 4.841927 8.819940 10.868318 2.750493 2.171416 3.354549 1.116078 2.814376 2.176753 7.054374 8.522656 9.467646 2.500157 3.092194 4.165407 0.000000 5.252486 4.133766 4.532198 3.415696 4.213671 2.126563 2.736364 6.533984 6.084113 5.058911 8.401382 10.863271 2.813774 3.411862 2.193948 2.839765 1.114849 2.183545 7.264994 8.540049 9.525386 2.571030 4.057773 2.493348 2.655521 0.000000 6.071821 4.557583 4.161339 2.655443 2.703982 2.650025 2.042752 7.203005 6.274846 6.619013 8.952543 10.765208 3.405988 2.819469 2.834599 2.173254 2.175280 1.102720 7.344604 8.755729 9.322337 4.020829 2.629404 3.841916 3.090986 3.091645 0.000000 4.226672 3.890027 0.992028 4.819991 2.264806 6.105212 4.880609 5.641577 3.357707 4.881997 8.130488 9.528000 3.310209 2.014379 4.513114 2.491618 4.769783 3.957559 5.883270 7.399679 8.134979 3.546055 2.459108 5.417565 2.761238 5.009470 4.238953 0.000000 5.500452 3.752092 5.170676 0.993073 5.088275 2.323917 4.364749 6.064569 6.246420 6.185795 7.078777 9.048050 3.285656 3.756985 1.988615 4.108908 2.566313 3.209512 6.087102 7.219954 7.706846 4.125352 3.388305 2.382948 4.837792 3.574927 2.812015 5.699943 0.000000 6.682837 5.722958 3.724564 5.020212 0.991548 5.006186 2.535076 8.135789 6.331302 7.061526 10.395977 12.029813 4.501335 3.259427 4.793926 2.018740 4.061609 2.583022 8.392604 9.918790 10.576289 4.719423 3.481014 5.829216 2.489225 4.372226 2.792314 3.201202 5.468287 0.000000 7.177790 5.675493 6.138638 3.562090 4.966121 0.992329 2.513902 8.215998 7.912452 7.303914 9.653760 11.913261 4.502386 4.745386 3.261601 4.013724 2.012946 2.525427 8.618022 9.850375 10.560059 4.752818 4.866499 3.626213 4.352352 2.507427 2.680328 6.430445 3.094792 4.817871 0.000000 6.981834 5.905335 5.055509 4.840627 3.336361 3.311062 0.994308 8.441512 7.313130 6.889050 10.524434 12.720880 4.443242 4.120515 4.108044 2.708338 2.686536 2.036961 9.024646 10.440272 11.309187 4.304324 4.652928 4.790934 2.543671 2.500913 2.882657 5.046003 4.946594 2.910460 2.882777 0.000000 2.972246 3.491343 4.721718 5.665939 7.179691 8.158940 8.866574 2.132899 2.662943 4.426910 3.432793 4.148843 4.824915 5.114366 5.810965 6.644760 7.213363 7.428173 1.104803 2.208177 2.858819 5.347903 4.961299 5.974894 7.003063 7.605291 7.421492 5.427482 6.530480 8.155284 8.988718 9.126039 0.000000 3.060615 2.784450 4.951086 4.425504 7.048975 6.961801 8.191757 2.122154 3.531937 4.476187 2.745909 4.209200 4.188548 4.800902 4.742122 6.291395 6.258190 6.713831 1.105108 2.196826 2.795499 4.882461 4.528557 4.749940 6.755593 6.761125 6.621089 5.762026 5.154655 7.954516 7.855916 8.517972 1.819755 0.000000 4.204409 5.101539 6.869904 7.377134 9.430916 9.688182 10.815660 2.618375 4.485981 5.145323 2.121786 2.712977 6.540554 7.213101 7.372915 8.704483 8.855936 9.378713 2.153798 1.115919 2.181874 6.849318 7.192468 7.189668 8.909741 9.105095 9.465119 7.667993 8.115937 10.390736 10.608136 10.974616 2.484615 3.093370 0.000000 2.260916 2.710869 1.626349 4.903080 4.378876 6.724551 6.434732 3.512228 1.028847 3.244479 6.105751 7.528783 3.041705 2.720087 4.527880 3.973885 5.402996 5.215508 3.865715 5.308385 6.214633 3.235679 3.139238 5.082776 4.084671 5.572200 5.520143 2.328906 5.890043 5.345315 7.334465 6.524737 3.397557 4.055794 5.438823 0.000000 5.572662 5.473013 7.559617 6.619310 9.576168 9.179981 10.691161 4.145188 5.906792 6.853128 2.570541 2.046257 6.857762 7.432114 7.186138 8.912362 8.715150 9.215019 2.881957 2.166681 1.102185 7.561052 6.995300 7.054927 9.446454 9.287894 8.966764 8.290608 7.133805 10.470528 10.090968 11.094109 3.385132 2.716896 3.082246 6.547953 0.000000 5.348651 5.588054 7.070608 7.148515 9.279473 9.812457 10.862000 4.047199 5.185453 6.725483 3.380369 2.126988 6.970823 7.279007 7.634961 8.810383 9.119069 9.390506 2.647366 2.170397 1.113367 7.628606 6.872623 7.690337 9.312436 9.653269 9.179646 7.697658 7.836561 10.229313 10.676035 11.242484 2.532603 2.944110 2.598719 5.864716 1.806017 0.000000 3.791544 4.294968 6.834349 6.275517 9.140715 8.227546 9.863979 2.246390 4.913472 4.398113 0.993674 3.940107 5.655352 6.757077 6.115767 8.112102 7.600299 8.467883 2.536519 1.994432 3.281323 5.890371 6.835936 5.619886 8.261524 7.779143 8.629526 7.775534 6.840332 10.010705 9.201301 9.969112 3.550914 2.886448 2.419853 5.737227 3.461739 4.109796 0.000000 6.489408 7.118068 8.905229 8.971554 11.333444 11.439869 12.742975 4.875164 6.634890 7.503649 3.219258 0.990720 8.581155 9.172307 9.237220 10.698334 10.768369 11.271857 3.995480 2.608083 2.019334 9.031640 8.950340 9.042264 11.034932 11.144666 11.196377 9.632567 9.605433 12.293444 12.371626 13.006586 4.206507 4.590179 2.379818 7.520492 2.868958 2.510540 4.006567 0.000000 C9H19O11P 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 0 315.0634609999999 AuxInfo=1/0/N:21,19,20,18,16,17,14,15,13,12,11,7,5,6,3,4,9,10,8,2,1/E:(5,6)(7,8)(13,14)(15,16)/CRV:18.1,21.4/rA:40P4OOOOOOOOO1OOCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;s1;s1;s1;;;s2;s3s13;s4s13;s5s14;s6s15;s7s16s17;s8;s11s19;s12s20;s13;s14;s15;s16;s17;s18;s3;s4;s5;s6;s7;s19;s19;s20;s9;s21;s21;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5075154 0.1176672 0.1096323 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= 14196 NPrTT= 71373 LenC2= 11663 LenP2D= 35800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.44D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 241 242 242 242 242 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1520.94686037694 -1520.65931734758 0.287543029354 -1521.18813417725 -0.528816829670 -1519.19169931601 1.996434861246 -1521.44814718348 -2.256447867475 -1521.57269699918 -0.124549815700 -1521.57617849937 -0.003481500185 -1521.57778798962 -0.001609490258 -1521.57816543097 -0.000377441347 -1521.57819370803 -0.000028277057 -1521.57803481386 0.000158894168 -1521.57803058316 0.000004230704 -1521.57803573459 -0.000005151437 -1521.57803575528 -0.000000020689 -1521.57803584047 -0.000000085185 -1521.57803584680 -0.000000006332 -1521.57803584729 -0.000000000489 -1521.57803584731 -0.000000000023 -1521.57803584734 -0.000000000027 -1521.57803585 19 1.515370379012e+03 -7.768118443001e+03 2.639370406696e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795758. IVT= 218734 IEndB= 218734 NGot= 939524096 MDV= 398215507 LenX= 398215507 LenY= 398149530 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= 32896 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549588912. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 1.71D+02 3.31D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 5.40D+01 1.38D+00. 120 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 1.66D-01 7.00D-02. 120 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 6.71D-05 6.74D-04. 87 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 6.16D-09 6.69D-06. 7 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 7.40D-13 7.53D-08. 3 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 4.72D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 577 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.121 -0.420 142.783 -3.075 0.314 136.127 270.353 1.556 242.018 -10.235 -5.638 257.880 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3382.400S Sat Sep 9 16:37:57 2017 -76.52553 -18.81866 -18.81774 -18.80766 -18.80574 -18.80425 -18.80028 -18.78419 -18.78107 -18.75512 -18.75237 -18.75012 -10.00095 -9.99812 -9.99703 -9.99693 -9.99547 -9.98845 -9.96364 -9.95925 -9.94393 -6.49424 -4.71082 -4.71038 -4.71000 -1.00219 -0.99414 -0.98454 -0.97303 -0.96250 -0.95381 -0.94408 -0.93335 -0.92598 -0.91217 -0.88779 -0.78747 -0.71142 -0.70441 -0.70356 -0.63324 -0.61285 -0.60174 -0.56787 -0.55595 -0.54438 -0.52658 -0.51957 -0.50117 -0.49519 -0.48034 -0.47945 -0.47294 -0.46877 -0.45709 -0.43822 -0.43200 -0.42334 -0.41467 -0.40631 -0.40158 -0.39348 -0.38970 -0.38264 -0.36877 -0.35932 -0.35345 -0.34598 -0.33504 -0.33007 -0.32398 -0.32019 -0.31382 -0.30894 -0.29762 -0.29094 -0.28331 -0.27613 -0.27349 -0.27129 -0.26667 -0.25873 -0.25487 -0.25454 -0.24395 -0.24168 -0.21900 -0.20811 -0.06518 -0.02499 -0.00549 -0.00351 0.01044 0.02755 0.03261 0.04627 0.04720 0.05392 0.05972 0.06437 0.07542 0.08316 0.08746 0.09741 0.10295 0.10866 0.11471 0.11507 0.11680 0.11948 0.12912 0.13567 0.15010 0.15045 0.15427 0.16145 0.16353 0.17156 0.17791 0.18519 0.19046 0.19336 0.20047 0.20325 0.20897 0.23554 0.24486 0.25782 0.27475 0.28200 0.29886 0.30498 0.31376 0.32446 0.33145 0.34115 0.35062 0.35113 0.35890 0.36668 0.37648 0.38034 0.38505 0.39608 0.39796 0.41025 0.41560 0.41926 0.43731 0.44221 0.44891 0.45732 0.45796 0.47827 0.48472 0.52294 0.55499 0.56154 0.58148 0.59674 0.61221 0.62129 0.63323 0.63510 0.65253 0.66354 0.67050 0.68015 0.68829 0.70794 0.71970 0.72527 0.74731 0.75805 0.76435 0.77574 0.78514 0.79111 0.79625 0.80991 0.83011 0.83390 0.83664 0.84445 0.84985 0.85820 0.87438 0.88250 0.89019 0.90409 0.92036 0.93041 0.93538 0.94353 0.95717 0.97319 0.97924 0.99339 0.99573 1.01442 1.03004 1.03561 1.04066 1.05455 1.06963 1.08402 1.09483 1.10437 1.12143 1.15748 1.16735 1.17544 1.19324 1.20998 1.23316 1.24710 1.27863 1.29629 1.38026 1.40777 1.50392 1.53194 1.59373 1.63019 1.66124 1.66804 1.70726 1.71762 1.77100 1.80781 1.85216 4.61579 4.66145 4.73011 6.20941 22.35773 22.44159 22.51061 22.52064 22.56455 22.57778 22.60591 22.61589 22.62377 41.42402 41.43141 41.45912 41.46728 41.47727 41.48429 41.49923 41.52270 41.53228 41.54430 41.58770 166.56317 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 P O O O O O O O O O O O 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 1.392347 -0.520459 -0.565768 -0.450497 -0.472055 -0.451496 -0.436801 -0.554504 -0.680103 -0.593019 -0.443095 -0.421546 -0.066239 -0.038010 -0.128824 -0.141650 -0.160715 -0.233016 -0.278032 -0.080071 -0.299384 0.265975 0.292776 0.260611 0.222661 0.211296 0.298722 0.402483 0.370948 0.371181 0.366331 0.339539 0.233906 0.251969 0.196191 0.433035 0.235881 0.171374 0.366679 0.331382 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 P O O O O O O O O O O O C C C C C C C C C 1.392347 -0.520459 -0.163285 -0.079549 -0.100874 -0.085165 -0.097262 -0.554504 -0.247068 -0.593019 -0.076417 -0.090165 0.199737 0.254766 0.131787 0.081011 0.050581 0.065705 0.207843 0.116120 0.107870 0.00000 -3.80839286e+00 -7.31214957e-01 -7.42730698e-01 2.01120551e+02 -4.19525138e-01 1.42782527e+02 -3.07516066e+00 3.13966009e-01 1.36127373e+02 -10.0873 -6.2024 -0.0004 0.0010 0.0012 3.9355 11.6352 20.0300 21.8859 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.0265 19.9674 21.0412 50.7650 61.1565 75.0016 93.5242 101.0723 103.0901 129.6341 137.7421 154.3701 187.9569 199.0606 203.9312 207.9455 227.7222 233.2825 247.1765 248.2042 289.1309 313.6781 318.5097 332.3733 341.3814 342.6906 374.4234 395.0771 400.7739 407.4947 417.1251 432.5806 443.2377 444.4435 460.7008 471.5529 480.9604 498.2890 538.2503 545.1524 577.7873 633.5101 685.6471 698.8869 732.7998 775.3612 810.7120 842.6219 864.8712 910.8036 919.5673 932.9975 948.6166 957.0016 973.6148 988.8532 1009.8724 1031.2874 1045.8832 1053.6748 1056.4573 1062.5530 1077.1874 1082.4025 1093.4844 1099.0507 1106.4373 1152.0116 1158.2895 1173.1066 1202.3021 1208.3420 1234.6334 1235.0464 1256.2192 1259.1815 1272.6319 1280.9639 1292.5137 1308.0549 1324.8154 1333.9677 1340.5860 1349.3978 1355.7713 1356.6540 1367.6850 1371.9891 1375.2936 1385.5355 1393.1827 1402.5545 1406.7464 1452.8130 1462.9686 2917.8092 2918.0206 2934.1898 2938.2531 2941.3245 2967.3359 3010.6003 3017.7757 3050.2933 3083.5196 3086.8546 3091.0918 3514.7460 3528.9546 3540.0516 3545.1276 3549.5007 3557.4264 3560.8976 7.1945 5.9213 4.0828 7.6969 3.4279 5.3896 3.0354 5.8197 6.8802 5.1973 8.2645 6.0588 8.1873 1.9318 3.2769 4.6244 6.2539 3.9164 4.7103 4.6666 4.2863 3.7277 5.9320 4.9639 1.7166 4.0077 5.8070 2.5542 4.6274 3.0202 1.6543 2.9540 1.6207 1.8620 1.3178 1.7458 2.1284 1.2750 3.0193 3.6123 3.0746 6.1393 4.4535 6.1699 8.1428 7.2829 1.1482 3.4135 3.9023 3.8025 1.5201 8.9244 5.7493 7.0289 3.8013 3.0165 3.4691 2.4047 2.9475 5.4445 3.0896 2.2270 6.8170 3.5079 2.8362 3.2439 2.8505 1.2052 1.1271 1.3712 1.2228 1.1797 1.1615 1.2439 1.2334 1.0945 1.2368 1.2269 1.2345 1.2095 1.2469 1.3909 1.2294 1.3329 1.2630 1.3243 1.4456 1.5564 1.3057 1.1989 1.5152 1.4819 1.4464 1.0829 1.0896 1.0827 1.0820 1.0821 1.0697 1.0687 1.0834 1.0554 1.0866 1.0855 1.0983 1.0852 1.1042 1.0658 1.0652 1.0651 1.0658 1.0655 1.0660 1.0662 0.0004 0.0014 0.0011 0.0117 0.0076 0.0179 0.0156 0.0350 0.0431 0.0515 0.0924 0.0851 0.1704 0.0451 0.0803 0.1178 0.1911 0.1256 0.1696 0.1694 0.2111 0.2161 0.3546 0.3231 0.1179 0.2773 0.4797 0.2349 0.4379 0.2955 0.1696 0.3257 0.1876 0.2167 0.1648 0.2287 0.2901 0.1865 0.5154 0.6325 0.6047 1.4517 1.2335 1.7756 2.5763 2.5796 0.4446 1.4279 1.7198 1.8585 0.7574 4.5771 3.0482 3.7928 2.1230 1.7379 2.0845 1.5069 1.8996 3.5614 2.0317 1.4814 4.6604 2.4214 1.9981 2.3086 2.0560 0.9423 0.8909 1.1118 1.0414 1.0149 1.0431 1.1179 1.1468 1.0225 1.1802 1.1862 1.2151 1.2193 1.2894 1.4583 1.3017 1.4300 1.3678 1.4360 1.5932 1.7262 1.4551 1.3561 1.7328 1.7175 1.6864 1.3467 1.3740 5.4311 5.4284 5.4893 5.4414 5.4474 5.6204 5.6360 5.8301 5.9506 6.1528 6.0923 6.2164 7.7571 7.8156 7.8644 7.8923 7.9092 7.9483 7.9653 0.5922 3.1977 2.2914 3.5447 3.6379 5.8070 13.8545 5.5724 14.5391 4.7925 6.5250 1.5087 5.4349 101.5629 21.0449 21.1701 9.3986 14.1978 7.5934 16.9170 2.5704 5.4688 11.3160 12.4898 6.8632 1.3242 15.4684 27.1930 24.5049 49.3124 138.5134 19.9270 355.8361 21.4894 66.7148 93.2454 125.9480 106.3306 9.3494 77.8490 1.8603 8.8933 39.7144 10.7058 235.4313 106.6984 140.1544 45.6820 10.3030 159.5877 28.2942 335.5757 7.6285 73.9729 11.3359 173.2333 47.7145 42.5003 76.6435 4.8273 107.6438 25.2607 171.8396 12.4684 69.0785 21.9566 5.2059 39.8846 55.4977 21.7689 18.1314 9.5753 14.3882 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