Gaussian 09 GINC-KIMIK2120 CBGUSER 000121287 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 238.17669999999987 0 1 AuxInfo=1/0/N:19,17,18,4,5,6,7,8,15,16,9,14,12,13,10,11,3,2,1/E:(2,3)(5,6)(7,8)(9,10)(13,14)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:42OO1NCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s3;s1s2s9;s1;s11;s11;;s12s14;s13s14;s12;s13;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31260.inp" -scrdir="/scratch/" chk=000121287.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000121287 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 11 11 12 12 13 13 14 14 14 15 16 17 17 17 18 18 18 19 19 19 10 11 10 7 8 9 5 6 20 21 7 22 23 8 24 25 26 27 28 29 10 30 31 12 13 15 17 16 18 15 16 19 32 33 34 35 36 37 38 39 40 41 42 1.3949 1.397 1.2238 1.4697 1.4697 1.4626 1.5245 1.5243 1.0955 1.097 1.5294 1.096 1.0975 1.5295 1.0975 1.0959 1.0986 1.0939 1.0969 1.0981 1.5095 1.0958 1.097 1.3786 1.3785 1.395 1.4932 1.395 1.4934 1.3949 1.3948 1.4915 1.0875 1.0875 1.0952 1.0954 1.0946 1.095 1.0943 1.0956 1.0945 1.0953 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 10 7 7 8 5 5 5 6 6 20 4 4 4 7 7 22 4 4 4 8 8 24 3 3 3 5 5 26 3 3 3 6 6 28 3 3 3 10 10 30 1 1 2 1 1 12 11 11 15 11 11 16 15 15 16 12 12 14 13 13 14 12 12 12 34 34 35 13 13 13 37 37 38 14 14 14 40 40 41 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 11 8 9 9 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 5 26 27 26 27 27 6 28 29 28 29 29 10 30 31 30 31 31 2 9 9 12 13 13 15 17 17 16 18 18 16 19 19 14 32 32 14 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 112.9648 111.1877 110.4705 110.4821 110.4567 110.0945 109.502 110.1058 109.4953 107.122 111.3399 109.6044 109.4979 109.7547 109.5781 106.9642 111.3246 109.4531 109.7101 109.5502 109.7498 106.9515 111.1493 110.5796 112.6097 109.2807 106.2071 106.8096 111.1588 109.7482 110.8566 108.1309 109.5646 107.2645 108.9015 111.1156 110.8455 107.1617 109.9027 108.8411 126.3349 107.7353 125.9297 118.8074 118.8109 122.3816 118.814 121.9877 119.1983 118.8131 121.9696 119.2172 120.0092 120.0145 119.9762 119.9904 120.2076 119.802 119.9916 120.1721 119.8363 110.77 111.7142 110.2769 106.9028 109.1549 107.9036 111.0967 110.1776 111.4999 109.145 106.7352 108.0661 110.0587 111.1539 111.1687 108.702 108.6878 106.968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 6 6 6 20 20 20 21 21 21 5 5 5 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 3 3 30 30 31 31 1 1 13 13 1 1 12 12 11 11 17 17 11 11 11 15 15 15 11 11 18 18 11 11 11 16 16 16 16 16 19 19 15 15 19 19 15 15 15 16 16 16 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 10 10 11 11 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 19 19 2 9 12 13 5 26 27 5 26 27 6 28 29 6 28 29 10 30 31 10 30 31 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 3 26 27 3 26 27 3 26 27 3 28 29 3 28 29 3 28 29 1 2 1 2 1 2 15 17 15 17 16 18 16 18 14 32 14 32 34 35 36 34 35 36 14 33 14 33 37 38 39 37 38 39 12 32 12 32 13 33 13 33 40 41 42 40 41 42 -0.0897 179.9995 90.0028 -90.0894 58.9409 -62.6218 177.9725 -178.0154 60.4219 -58.9837 -58.9549 -178.5249 63.1667 178.008 58.438 -59.8703 60.0008 177.8125 -61.0239 -176.5459 -58.7343 62.4294 52.3179 173.9427 -69.0128 174.1303 -64.2449 52.7997 -68.3447 53.2801 170.3247 -52.3174 68.9381 -173.9976 -174.1232 -52.8677 64.1966 68.3492 -170.3954 -53.3311 -55.7939 66.5243 -178.5948 -177.3312 -55.0131 59.8678 65.49 -172.1918 -57.3109 55.8121 176.3414 -67.0563 -65.3867 55.1426 171.7449 177.4692 -62.0015 54.6008 -149.8706 30.2182 89.8465 -90.0647 -28.2703 151.8185 179.9229 -0.051 0.0185 -179.9554 -179.92 0.0611 -0.0156 179.9655 -0.0142 -179.9865 179.9604 -0.0119 47.7511 166.8124 -73.1951 -132.2226 -13.1613 106.8311 0.0084 -179.9856 -179.9732 0.0328 -42.5392 78.544 -161.4657 137.4419 -101.475 18.5153 0.0076 179.98 179.9798 -0.0478 -0.0047 179.9894 -179.9769 0.0171 90.3069 -149.2089 -30.1694 -89.7209 30.7634 149.8029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 252 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 42 42 42 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= 12880 NPrTT= 64729 LenC2= 11259 LenP2D= 35686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.52D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00313 0.00578 0.00644 0.00728 0.00879 0.00929 0.01001 0.01104 0.01412 0.01639 0.01677 0.01717 0.02121 0.02155 0.02165 0.02175 0.02229 0.02323 0.02378 0.02996 0.03106 0.04122 0.04404 0.04533 0.04665 0.04978 0.05118 0.05350 0.05599 0.05967 0.06109 0.06450 0.06756 0.07070 0.07200 0.07256 0.07273 0.07277 0.07330 0.07952 0.08036 0.08141 0.08533 0.08977 0.09189 0.09364 0.09928 0.11994 0.12342 0.13893 0.15699 0.15899 0.15961 0.15976 0.15990 0.15996 0.16001 0.16002 0.16013 0.16030 0.16078 0.16233 0.16779 0.18865 0.21139 0.22415 0.22991 0.23524 0.24102 0.24873 0.24915 0.25021 0.25299 0.27130 0.27416 0.28388 0.29080 0.29324 0.29503 0.30685 0.32070 0.33052 0.33133 0.33262 0.33520 0.33863 0.33945 0.33985 0.34005 0.34038 0.34066 0.34110 0.34134 0.34170 0.34181 0.34197 0.34207 0.34220 0.34230 0.34250 0.34258 0.34305 0.34318 0.34523 0.34740 0.35081 0.35110 0.35187 0.37425 0.38806 0.42861 0.44294 0.44884 0.46540 0.46635 0.47870 0.50052 0.50788 0.92226 RFO step: Lambda=-2.69428853D-08. 1 2 0.00041097 0.00000055 0.00000009 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 2.67829 2.72458 2.34828 2.81085 2.80819 2.77150 2.92027 2.92116 2.09083 2.09783 2.91265 2.09185 2.09122 2.91312 2.09192 2.09222 2.12408 2.08373 2.09154 2.12334 2.88855 2.09044 2.12153 2.67278 2.67267 2.67597 2.86354 2.67451 2.86527 2.67673 2.67763 2.87138 2.07344 2.07341 2.08907 2.08411 2.08992 2.08800 2.09135 2.08431 2.09307 2.08666 2.08684 2.09009 1.95304 1.97331 1.94819 1.92027 1.92983 1.90960 1.92765 1.90869 1.86693 1.93806 1.93215 1.91428 1.90585 1.89359 1.87853 1.93332 1.91159 1.93332 1.89617 1.90769 1.88062 1.93527 1.92810 1.88917 1.90771 1.91661 1.88627 1.93514 1.89210 1.94170 1.91950 1.90101 1.87340 1.98979 1.91018 1.98432 1.86489 1.86199 1.84337 2.15896 1.87825 2.24594 2.08907 2.04100 2.15056 2.04486 2.11889 2.11943 2.04914 2.11022 2.12378 2.06649 2.10823 2.10826 2.12962 2.06964 2.08392 2.12570 2.07218 2.08530 1.94425 1.93656 1.93298 1.89015 1.87132 1.88616 1.94311 1.94150 1.93505 1.86487 1.89358 1.88302 1.93979 1.94600 1.94602 1.87221 1.87175 1.88453 -0.01400 3.11914 1.32389 -1.89201 1.01861 -1.09916 3.12196 -3.04675 1.11867 -0.94340 -1.02504 -3.13375 1.09338 3.02684 0.91812 -1.13793 1.22172 -2.97427 -0.91792 -2.84108 -0.75388 1.30247 0.94106 3.06110 -1.15168 3.07506 -1.08809 0.98231 -1.15625 0.96380 3.03420 -0.94468 1.14655 -3.06463 -3.07996 -0.98874 1.08327 1.15318 -3.03878 -0.96677 -0.97555 1.15417 -3.06254 -3.11093 -0.98121 1.08527 1.12946 -3.02400 -0.95752 0.98598 3.07840 -1.15620 -1.11445 0.97797 3.02655 3.12095 -1.06981 0.97877 3.05283 -0.09777 0.94024 -2.21036 -1.02514 2.10744 3.06422 -0.08256 0.00182 3.13822 -3.06498 0.08600 -0.00055 -3.13276 -0.00353 3.13882 -3.13993 0.00242 0.82813 2.93546 -1.25299 -2.31887 -0.21155 1.88319 0.00091 -3.13888 3.13304 -0.00676 -0.94646 1.13143 -3.05633 2.20493 -2.00037 0.09506 0.00391 -3.13844 -3.11612 0.02471 -0.00255 3.13723 3.11749 -0.02592 1.53606 -2.65918 -0.55131 -1.58346 0.50448 2.61235 0.00001 -0.00004 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00003 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 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0.00015 0.00013 0.00009 0.00006 -0.00010 -0.00013 -0.00016 0.00010 0.00004 0.00009 0.00037 0.00031 0.00035 0.00006 0.00002 0.00001 0.00008 0.00003 0.00002 0.00007 0.00002 0.00001 -0.00006 -0.00010 -0.00009 -0.00007 -0.00011 -0.00010 -0.00005 -0.00009 -0.00009 0.00009 0.00004 0.00010 0.00010 0.00005 0.00011 0.00014 0.00009 0.00015 -0.00005 0.00001 -0.00003 0.00003 0.00008 0.00004 -0.00001 0.00004 0.00001 -0.00015 -0.00013 -0.00016 -0.00014 -0.00008 -0.00006 0.00001 -0.00014 -0.00010 -0.00025 -0.00002 -0.00005 0.00008 0.00005 0.00007 0.00003 0.00022 0.00018 -0.00075 -0.00071 -0.00069 -0.00091 -0.00087 -0.00086 -0.00003 -0.00002 0.00000 0.00001 0.00049 0.00052 0.00048 0.00047 0.00049 0.00045 -0.00003 0.00002 -0.00005 -0.00001 0.00000 0.00000 0.00003 0.00002 -0.00007 -0.00007 -0.00006 -0.00010 -0.00009 -0.00009 0.00005 -0.00017 0.00000 -0.00009 0.00000 -0.00010 0.00004 -0.00001 -0.00001 0.00002 0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00007 -0.00002 0.00006 -0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00010 0.00014 0.00009 0.00010 -0.00006 0.00007 -0.00003 0.00002 -0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00001 0.00003 -0.00003 -0.00005 0.00005 0.00002 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00006 0.00007 -0.00003 0.00007 0.00002 -0.00001 -0.00004 -0.00005 0.00002 0.00009 0.00009 0.00001 -0.00008 -0.00009 -0.00004 -0.00005 0.00000 0.00004 -0.00012 0.00015 -0.00001 0.00003 -0.00015 0.00012 0.00000 -0.00005 0.00005 0.00003 -0.00003 0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00002 0.00004 -0.00008 0.00003 -0.00004 0.00002 -0.00002 0.00001 0.00002 0.00003 0.00001 -0.00006 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00071 -0.00072 0.00117 0.00141 -0.00025 -0.00019 -0.00016 0.00008 0.00013 0.00017 0.00027 0.00027 0.00024 -0.00004 -0.00004 -0.00007 0.00019 0.00021 0.00023 0.00054 0.00056 0.00058 0.00021 0.00017 0.00022 0.00025 0.00021 0.00025 0.00028 0.00024 0.00028 -0.00016 -0.00018 -0.00018 -0.00023 -0.00025 -0.00024 -0.00024 -0.00026 -0.00026 0.00001 -0.00001 -0.00004 0.00001 0.00000 -0.00004 -0.00001 -0.00003 -0.00006 -0.00009 -0.00005 -0.00009 -0.00003 0.00001 -0.00003 -0.00005 -0.00001 -0.00005 -0.00096 -0.00098 -0.00108 -0.00109 -0.00095 -0.00097 0.00005 -0.00017 -0.00021 -0.00043 -0.00006 -0.00005 0.00019 0.00020 0.00010 0.00003 0.00032 0.00025 -0.00046 -0.00037 -0.00037 -0.00069 -0.00060 -0.00060 -0.00005 -0.00001 -0.00006 -0.00002 0.00039 0.00042 0.00037 0.00040 0.00043 0.00038 0.00002 0.00010 -0.00003 0.00004 -0.00005 -0.00009 0.00000 -0.00003 -0.00005 -0.00005 -0.00002 -0.00010 -0.00010 -0.00008 2.67835 2.72441 2.34828 2.81076 2.80818 2.77141 2.92031 2.92116 2.09081 2.09785 2.91269 2.09183 2.09124 2.91312 2.09192 2.09224 2.12410 2.08373 2.09155 2.12334 2.88852 2.09044 2.12161 2.67276 2.67273 2.67594 2.86353 2.67450 2.86528 2.67674 2.67765 2.87138 2.07345 2.07341 2.08905 2.08411 2.08994 2.08800 2.09136 2.08432 2.09308 2.08666 2.08685 2.08999 1.95318 1.97340 1.94829 1.92021 1.92991 1.90957 1.92767 1.90868 1.86694 1.93804 1.93218 1.91427 1.90581 1.89361 1.87856 1.93329 1.91154 1.93336 1.89620 1.90769 1.88063 1.93529 1.92811 1.88916 1.90765 1.91668 1.88623 1.93520 1.89212 1.94170 1.91946 1.90096 1.87341 1.98989 1.91026 1.98433 1.86481 1.86190 1.84333 2.15891 1.87825 2.24598 2.08895 2.04115 2.15055 2.04488 2.11874 2.11955 2.04914 2.11017 2.12383 2.06651 2.10820 2.10827 2.12960 2.06967 2.08391 2.12568 2.07222 2.08529 1.94427 1.93661 1.93290 1.89019 1.87128 1.88619 1.94309 1.94151 1.93507 1.86490 1.89359 1.88296 1.93979 1.94600 1.94602 1.87221 1.87173 1.88454 -0.01471 3.11842 1.32505 -1.89061 1.01836 -1.09935 3.12180 -3.04667 1.11880 -0.94323 -1.02477 -3.13348 1.09362 3.02680 0.91808 -1.13800 1.22191 -2.97406 -0.91769 -2.84054 -0.75332 1.30304 0.94127 3.06127 -1.15147 3.07530 -1.08788 0.98257 -1.15597 0.96403 3.03448 -0.94484 1.14637 -3.06481 -3.08019 -0.98899 1.08302 1.15294 -3.03904 -0.96703 -0.97554 1.15416 -3.06258 -3.11092 -0.98121 1.08523 1.12945 -3.02403 -0.95758 0.98589 3.07835 -1.15630 -1.11448 0.97798 3.02652 3.12090 -1.06983 0.97872 3.05186 -0.09875 0.93917 -2.21145 -1.02609 2.10648 3.06427 -0.08273 0.00161 3.13779 -3.06504 0.08595 -0.00037 -3.13256 -0.00343 3.13885 -3.13961 0.00267 0.82767 2.93509 -1.25336 -2.31956 -0.21215 1.88260 0.00086 -3.13889 3.13298 -0.00678 -0.94607 1.13185 -3.05596 2.20533 -1.99993 0.09544 0.00394 -3.13834 -3.11616 0.02475 -0.00260 3.13715 3.11749 -0.02595 1.53601 -2.65923 -0.55134 -1.58357 0.50438 2.61227 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000008 0.001832 0.000411 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.959953e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 11 11 12 12 13 13 14 14 14 15 16 17 17 17 18 18 18 19 19 19 10 11 10 7 8 9 5 6 20 21 7 22 23 8 24 25 26 27 28 29 10 30 31 12 13 15 17 16 18 15 16 19 32 33 34 35 36 37 38 39 40 41 42 1.4173 1.4418 1.2427 1.4874 1.486 1.4666 1.5453 1.5458 1.1064 1.1101 1.5413 1.107 1.1066 1.5416 1.107 1.1072 1.124 1.1027 1.1068 1.1236 1.5286 1.1062 1.1227 1.4144 1.4143 1.4161 1.5153 1.4153 1.5162 1.4165 1.4169 1.5195 1.0972 1.0972 1.1055 1.1029 1.1059 1.1049 1.1067 1.103 1.1076 1.1042 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 10 7 7 8 5 5 5 6 6 20 4 4 4 7 7 22 4 4 4 8 8 24 3 3 3 5 5 26 3 3 3 6 6 28 3 3 3 10 10 30 1 1 2 1 1 12 11 11 15 11 11 16 15 15 16 12 12 14 13 13 14 12 12 12 34 34 35 13 13 13 37 37 38 14 14 14 40 40 41 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 11 8 9 9 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 5 26 27 26 27 27 6 28 29 28 29 29 10 30 31 30 31 31 2 9 9 12 13 13 15 17 17 16 18 18 16 19 19 14 32 32 14 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 119.7534 111.9009 113.0624 111.623 110.0234 110.5712 109.4121 110.4461 109.3599 106.9674 111.0429 110.7043 109.6799 109.1969 108.4948 107.6319 110.7709 109.5258 110.771 108.6427 109.3028 107.7517 110.883 110.4723 108.2412 109.3035 109.8138 108.0751 110.8752 108.4095 111.2514 109.9795 108.9199 107.3377 114.0068 109.4451 113.6932 106.8505 106.6844 105.6173 123.6994 107.6157 128.6828 119.6946 116.9406 123.2183 117.1617 121.4034 121.4342 117.4069 120.9069 121.6839 118.401 120.7928 120.7945 122.0181 118.5818 119.4001 121.7937 118.7274 119.4788 111.3971 110.957 110.7518 108.2976 107.2188 108.0691 111.332 111.2396 110.8705 106.8492 108.494 107.889 111.1416 111.4974 111.4985 107.27 107.2435 107.9757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 10 10 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 6 6 6 20 20 20 21 21 21 5 5 5 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 3 3 30 30 31 31 1 1 13 13 1 1 12 12 11 11 17 17 11 11 11 15 15 15 11 11 18 18 11 11 11 16 16 16 16 16 19 19 15 15 19 19 15 15 15 16 16 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 10 10 11 11 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 19 2 9 12 13 5 26 27 5 26 27 6 28 29 6 28 29 10 30 31 10 30 31 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 3 26 27 3 26 27 3 26 27 3 28 29 3 28 29 3 28 29 1 2 1 2 1 2 15 17 15 17 16 18 16 18 14 32 14 32 34 35 36 34 35 36 14 33 14 33 37 38 39 37 38 39 12 32 12 32 13 33 13 33 40 41 42 40 41 -0.8021 178.7136 75.8531 -108.4044 58.3619 -62.9772 178.875 -174.5657 64.0951 -54.0526 -58.7306 -179.5508 62.6461 173.4249 52.6047 -65.1984 69.9995 -170.413 -52.5928 -162.7818 -43.1942 74.626 53.9188 175.3882 -65.9865 176.1877 -62.3429 56.2824 -66.248 55.2214 173.8467 -54.1259 65.6924 -175.5904 -176.4688 -56.6505 62.0667 66.0725 -174.1092 -55.392 -55.895 66.1292 -175.4705 -178.2432 -56.219 62.1813 64.7133 -173.2625 -54.8621 56.4924 176.3793 -66.2456 -63.8533 56.0336 173.4086 178.8173 -61.2958 56.0793 174.9142 -5.6019 53.872 -126.6441 -58.7363 120.7476 175.5669 -4.7304 0.1043 179.807 -175.6106 4.9274 -0.0318 -179.4937 -0.2021 179.8411 -179.9046 0.1386 47.4485 168.1893 -71.7909 -132.8615 -12.1207 107.899 0.0522 -179.8446 179.5097 -0.3871 -54.228 64.8261 -175.115 126.3333 -114.6126 5.4464 0.2243 -179.8193 -178.5408 1.4157 -0.146 179.7501 178.6191 -1.4849 88.0097 -152.3599 -31.588 -90.7257 28.9047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 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0.33855 0.91512 0.91207 0.79564 -0.13304 -0.11123 0.13345 1.17431 0.81384 0.75904 0.33784 0.91157 0.91383 0.79787 -0.06805 -0.18071 0.14840 1.17436 0.81397 0.76105 0.33759 0.89252 0.92790 0.78343 -0.07936 -0.25909 0.12756 1.17432 0.81393 0.74774 0.56318 0.90597 0.92652 0.81453 0.21316 0.21631 0.25582 1.17432 0.81394 0.74744 0.56279 0.90127 0.93282 0.81339 0.17188 0.25731 0.24729 1.17414 0.81429 0.72333 0.72386 0.94179 0.87951 0.93778 0.24538 0.15983 0.23209 1.17413 0.81427 0.72287 0.72867 0.92218 0.90895 0.92772 0.20593 0.20390 0.21883 1.17415 0.81429 0.72546 0.71565 0.89821 0.93459 0.92455 0.17006 0.24159 0.22424 0.52035 0.25996 0.51880 0.28828 0.51870 0.28789 0.51552 0.26368 0.51600 0.26908 0.51869 0.28585 0.51996 0.30739 0.52137 0.24293 0.52082 0.26073 0.52056 0.30525 0.51322 0.23803 0.51510 0.25573 0.52077 0.23128 0.52073 0.23119 0.51155 0.25038 0.51497 0.25595 0.51214 0.23847 0.51150 0.25042 0.51277 0.24404 0.51466 0.25656 0.51227 0.25246 0.51436 0.26073 0.51440 0.26037 -0.0751 0.1160 -1.8587 1.8638 -100.6283 -105.2003 -120.4265 0.5463 5.5183 -0.4597 8.1234 3.5514 -11.6748 0.5463 5.5183 -0.4597 39.6826 -11.7075 -1.1391 18.8351 -2.6745 12.5178 4.3780 0.5480 1.0304 -8.6533 -7618.2771 -1264.7916 -446.0918 24.8108 36.7092 27.6983 -3.1676 -28.9114 1.6716 -1477.8821 -1412.1262 -295.2610 2.1859 -6.7437 -5.5630 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:19,17,18,4,5,6,7,8,15,16,9,14,12,13,10,11,3,2,1/E:(2,3)(5,6)(7,8)(9,10)(13,14)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:42OO1NCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s3;s1s2s9;s1;s11;s11;;s12s14;s13s14;s12;s13;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.346758 0.000000 3.707924 2.927491 0.000000 6.605923 5.410098 2.943090 0.000000 5.797293 4.258021 2.494506 1.545342 0.000000 6.121609 5.243960 2.493444 1.545812 2.532488 0.000000 4.379179 3.158223 1.487439 2.544445 1.541310 2.936767 0.000000 4.791452 4.372352 1.486029 2.540884 2.933572 1.541559 2.463678 0.000000 2.378328 2.501010 1.466616 4.342097 3.818761 3.803944 2.464259 2.442433 0.000000 1.417292 1.242657 2.512286 5.344614 4.445782 4.972150 3.106557 3.806866 1.528556 0.000000 1.441785 2.830716 4.966051 7.810386 6.839700 7.406146 5.476357 6.154261 3.751215 2.472982 0.000000 2.469732 3.286365 5.614795 8.442331 7.469118 7.923579 6.257807 6.783955 4.550116 3.222282 1.414376 0.000000 2.434497 3.734964 5.856155 8.577963 7.535704 8.343157 6.114178 7.062610 4.624002 3.441609 1.414317 2.488471 0.000000 4.252543 5.080389 7.662721 10.408873 9.278633 10.092743 8.011008 8.920668 6.540651 5.154875 2.813306 2.477598 2.474645 0.000000 3.742097 4.431104 6.967035 9.744744 8.684231 9.293112 7.495428 8.179201 5.916635 4.532235 2.415428 1.416061 2.836655 1.416463 0.000000 3.720759 4.767777 7.159509 9.860604 8.741299 9.646083 7.379595 8.407175 5.973161 4.688597 2.417869 2.841564 1.415288 1.416939 2.433791 0.000000 2.920353 3.313045 5.244117 7.992100 7.158817 7.287581 6.122092 6.273454 4.385909 3.276589 2.555417 1.515318 3.873796 3.868510 2.557254 4.356860 0.000000 2.848562 4.163484 5.746007 8.268359 7.285754 8.178021 5.801671 6.861665 4.527987 3.692957 2.549945 3.870382 1.516234 3.869591 4.352768 2.560509 5.101745 0.000000 5.770915 6.490988 9.153730 11.861759 10.683938 11.574211 9.454886 10.428153 8.056270 6.653173 4.332569 3.866810 3.864782 1.519467 2.553191 2.553623 5.108449 5.112582 0.000000 7.604952 6.241316 3.939138 1.106418 2.194034 2.192854 3.507686 3.504376 5.377293 6.300228 8.764531 9.315524 9.560009 11.300175 10.595664 10.807260 8.786466 9.294967 12.728170 0.000000 6.880120 5.928683 3.374251 1.110123 2.181925 2.181662 2.835845 2.829139 4.595346 5.722619 8.135931 8.916787 8.775668 10.780400 10.222071 10.102528 8.597259 8.279262 12.247756 1.781408 0.000000 6.444158 4.819324 3.443868 2.196135 1.106959 3.501535 2.173252 3.929535 4.627377 5.119468 7.392393 8.090930 7.931234 9.699589 9.225414 9.089871 7.921770 7.568448 11.056945 2.560710 2.499541 0.000000 5.886817 4.066452 2.766875 2.182779 1.106628 2.820057 2.163884 3.351943 4.092245 4.477079 6.813603 7.244919 7.628342 9.125295 8.421948 8.747897 6.792706 7.590951 10.488731 2.506328 3.095421 1.786641 0.000000 6.217299 5.129006 2.761324 2.181481 2.815535 1.106998 3.347333 2.166303 4.073691 5.019486 7.404061 7.730144 8.459264 9.985728 9.073302 9.689203 6.930632 8.486282 11.431756 2.504931 3.094387 3.838916 2.651522 0.000000 6.942482 6.273327 3.443851 2.197547 3.502264 1.107158 3.935458 2.174987 4.607986 5.895144 8.279637 8.804056 9.219280 11.010874 10.195849 10.549014 8.121388 9.003382 12.505001 2.558577 2.501345 4.358452 3.842715 1.788465 0.000000 4.655938 3.866676 2.155316 2.838494 2.187337 3.368223 1.124013 2.760276 2.777704 3.595405 5.802623 6.772525 6.246374 8.360758 7.991271 7.561382 6.804646 5.663754 9.808662 3.853316 2.673171 2.483764 3.092459 4.051302 4.180640 0.000000 4.002369 2.434394 2.110717 3.498582 2.177995 3.924336 1.102660 3.403277 2.655682 2.708727 4.878571 5.642851 5.435903 7.224011 6.777667 6.611498 5.656964 5.209799 8.619552 4.343588 3.846445 2.520106 2.461632 4.146450 4.969951 1.802317 0.000000 4.739660 4.646400 2.114737 3.501787 3.930849 2.183428 3.408801 1.106796 2.620693 3.952411 6.104338 6.601399 7.132639 8.859982 8.016506 8.450154 5.936233 7.072978 10.361476 4.347705 3.842095 4.973205 4.164482 2.476349 2.520769 3.757373 4.213506 0.000000 5.077943 4.964702 2.163619 2.829076 3.364166 2.182250 2.768835 1.123626 2.771428 4.256043 6.489756 7.297034 7.233939 9.289989 8.678709 8.627232 6.958645 6.808383 10.807037 3.842148 2.659119 4.172221 4.053903 3.090569 2.478600 2.589582 3.765782 1.796869 0.000000 2.539513 3.191094 2.110656 4.872736 4.603618 3.999337 3.408944 2.563512 1.106214 2.130844 3.929067 4.555237 4.947124 6.708381 5.960152 6.258712 4.178137 4.997749 8.217689 5.871429 5.153219 5.516071 4.796848 4.186981 4.636287 3.721735 3.705023 2.255950 2.938045 0.000000 2.582800 3.173033 2.175917 4.665478 4.202384 4.302738 2.733605 2.879266 1.122668 2.140614 3.950231 5.006555 4.521042 6.711867 6.299125 5.929820 5.117711 4.072573 8.219052 5.758844 4.655130 4.849117 4.711440 4.801891 5.000618 2.578532 2.958297 3.181633 2.755578 1.775603 0.000000 4.629460 5.111455 7.637569 10.368019 9.321640 9.854512 8.230027 8.818209 6.675973 5.310481 3.409931 2.166971 3.933870 2.176270 1.097218 3.429580 2.751048 5.449956 2.755335 11.162531 10.926447 9.897809 8.951296 9.526606 10.749662 8.817742 7.520611 8.586265 9.407072 6.640054 7.170478 0.000000 4.598018 5.624587 7.947459 10.560223 9.414927 10.440544 8.039987 9.191432 6.764150 5.546251 3.412541 3.938761 2.167863 2.177539 3.430017 1.097202 5.454047 2.758617 2.757249 11.517183 10.725133 9.670268 9.490937 10.551462 11.339794 8.112523 7.250822 9.297136 9.321235 7.112138 6.584228 4.338767 0.000000 2.723405 3.566392 4.886811 7.687295 7.040963 6.821821 5.966134 5.718167 3.947598 3.171087 2.808640 2.177290 4.177145 4.567615 3.357314 4.869153 1.105488 5.218942 5.865034 8.520343 8.243562 7.894362 6.763096 6.519614 7.556253 6.585703 5.687722 5.235901 6.361702 3.490878 4.672161 3.631152 5.945889 0.000000 3.988178 4.311598 6.239608 8.909482 8.093626 8.152624 7.140771 7.211559 5.446660 4.369978 3.457930 2.169780 4.651948 4.076233 2.664705 4.865524 1.102861 5.993310 5.068705 9.648652 9.569986 8.866416 7.639526 7.701074 8.958752 7.868018 6.667986 6.800039 7.945697 5.164056 6.202248 2.404542 5.943468 1.789958 0.000000 3.095441 2.666809 4.673189 7.249520 6.350404 6.632550 5.459266 5.782130 4.081447 2.950092 2.956036 2.169530 4.276139 4.454006 3.208905 4.857117 1.105938 5.385730 5.698092 7.973941 7.937778 7.099190 5.879903 6.193497 7.529881 6.263579 4.959143 5.554106 6.570248 4.038662 4.950242 3.391869 5.932823 1.780179 1.787740 0.000000 2.722877 4.463236 5.533031 8.088328 7.285436 7.875622 5.752570 6.464402 4.211083 3.699309 2.840028 4.198597 2.176854 4.543049 4.864191 3.326006 5.261335 1.104923 5.828213 9.158398 8.023635 7.654083 7.678204 8.262695 8.603566 5.512897 5.356826 6.594362 6.300829 4.531117 3.604329 5.940993 3.582376 5.144064 6.186603 5.622835 0.000000 2.932162 3.664368 5.161435 7.480746 6.423318 7.556630 4.983859 6.344028 4.130831 3.342010 2.908672 4.242825 2.177042 4.490466 4.856349 3.260000 5.335813 1.106692 5.756102 8.479767 7.474761 6.609029 6.769495 7.897387 8.424786 4.813329 4.332709 6.713016 6.285198 4.818049 3.655349 5.931588 3.475477 5.492901 6.303208 5.394299 1.776090 0.000000 3.932966 5.164501 6.788096 9.208757 8.198388 9.196519 6.737094 7.891400 5.599942 4.778976 3.460261 4.656250 2.169582 4.074892 4.864714 2.660321 6.002311 1.102970 5.068794 10.228751 9.160729 8.388186 8.535344 9.538105 10.014060 6.518580 6.111864 8.132777 7.773372 6.077321 5.072033 5.943068 2.397147 6.180702 6.813894 6.334712 1.791801 1.786397 0.000000 6.225566 7.240834 9.762914 12.556576 11.452157 12.175239 10.169838 10.960035 8.577543 7.256137 4.831270 4.353229 4.365763 2.179351 3.074350 3.094062 5.533094 5.562131 1.107604 13.455749 12.916059 11.877409 11.287765 12.050728 13.057374 10.485151 9.398883 10.809563 11.302884 8.625161 8.700284 3.173265 3.208776 6.160776 5.405473 6.275744 6.131481 6.350257 5.461922 0.000000 6.269934 6.890969 9.583399 12.201051 10.961038 12.038047 9.730908 10.902045 8.508581 7.102401 4.853507 4.629586 4.112444 2.181230 3.430674 2.714332 5.964515 5.136563 1.104213 13.068286 12.533005 11.232592 10.816780 11.952476 12.993093 10.012559 8.842492 10.930323 11.220302 8.782081 8.575458 3.756550 2.504141 6.728124 6.029273 6.458739 5.961068 5.722448 4.888523 1.781080 0.000000 6.280487 6.711364 9.471996 12.121371 10.913156 11.825501 9.784124 10.770377 8.477059 7.021983 4.853160 4.121135 4.620756 2.181317 2.724909 3.422943 5.142951 5.956587 1.104308 12.927524 12.594090 11.296214 10.608796 11.584073 12.779505 10.244877 8.919830 10.687615 11.247341 8.630297 8.765722 2.522942 3.744591 6.017530 4.920649 5.646503 6.697298 6.494668 6.006763 1.780854 1.786456 0.000000 1.0173355 0.1451906 0.1388402 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= 229 229 229 229 229 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 12880 NPrTT= 64729 LenC2= 11008 LenP2D= 34597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.88D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 226 226 226 226 226 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -827.130830801156 -827.122588740014 0.008242061142 -827.392517209984 -0.269928469970 -826.632162282261 0.760354927723 -827.523389703860 -0.891227421598 -827.582730780541 -0.059341076682 -827.586743092413 -0.004012311872 -827.586907619119 -0.000164526705 -827.586928390907 -0.000020771788 -827.586932358380 -0.000003967474 -827.586980425562 -0.000048067181 -827.586980739051 -0.000000313489 -827.586980694799 0.000000044251 -827.586980786104 -0.000000091305 -827.586980798929 -0.000000012824 -827.586980799372 -0.000000000443 -827.586980799408 -0.000000000036 -827.586980799416 -0.000000000008 -827.586980799 18 8.247201142361e+02 -4.855327172060e+03 1.739181579765e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907495. IVT= 189026 IEndB= 189026 NGot= 2818572288 MDV= 2427320702 LenX= 2427320702 LenY= 2427264565 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.95459423e-02 4.56502923e-02 -7.31261222e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009808258 -0.003913975 -0.006424151 0.013338870 0.007534499 0.024051869 0.000326705 -0.005540108 0.005437598 -0.002910949 0.002178424 0.000766559 -0.001762060 0.002166483 0.000871108 -0.003137272 -0.001813282 0.000367954 -0.006546746 0.009684285 0.010437006 -0.005451676 -0.003428198 0.011318878 -0.003990467 0.006099467 0.010425737 -0.021519499 -0.014190626 -0.020937002 0.010412650 0.000284369 -0.003184765 0.014748972 -0.022796421 0.006808088 0.001471349 0.026154371 -0.007132831 0.010676730 0.004861005 0.007414597 0.002079001 0.000499180 -0.000433446 0.002149005 0.000302812 -0.000303143 -0.001961129 -0.006842650 -0.002903007 -0.003904782 0.003280684 -0.006403529 0.005808763 0.002894013 0.005628998 -0.005885396 0.003228856 0.003027194 -0.001504418 0.002579068 -0.007728028 0.002370888 0.007253916 -0.001256841 0.002388595 -0.002442531 0.005343440 0.002105123 -0.002400533 0.005509147 -0.005732592 -0.004123778 -0.003414142 -0.001632793 0.004284935 -0.015695881 0.007726840 -0.005004487 0.002127867 0.003359889 -0.006744545 0.000244165 -0.002412405 0.003206283 -0.015329962 -0.003342400 -0.007429870 -0.000229466 0.004716512 -0.000825591 -0.013225859 0.002903957 -0.004296857 0.002122701 0.000526907 0.005596564 -0.000560647 -0.005883494 -0.003246759 -0.003679941 0.004239348 -0.001407813 0.002616167 -0.006627973 -0.004024768 0.003996359 -0.006353216 -0.002198505 -0.003272034 -0.007952697 0.002687861 0.002838552 0.002799869 0.004435281 0.001074914 0.008114891 0.001134849 -0.003516922 0.001772037 0.006195376 0.000277143 0.004283324 -0.003871281 0.002925558 0.026154371 0.007230903 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -827.607328417768 -827.607372326821 -0.000043909054 -827.607372243449 0.000000083372 -827.607372518865 -0.000000275415 -827.607372552484 -0.000000033619 -827.607372565236 -0.000000012752 -827.607372566368 -0.000000001131 -827.607372566413 -0.000000000045 -827.607372566401 0.000000000012 -827.607372566 9 8.233895543789e+02 -4.763755642557e+03 1.694287267079e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907495. IVT= 189026 IEndB= 189026 NGot= 2818572288 MDV= 2427320702 LenX= 2427320702 LenY= 2427264565 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= 27966 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.806939 -18.764826 -13.990185 -10.031930 -9.953838 -9.939388 -9.917715 -9.915789 -9.915595 -9.911474 -9.908806 -9.897300 -9.896770 -9.891217 -9.889753 -9.888228 -9.887533 -9.886869 -9.884447 -1.009651 -0.939163 -0.844916 -0.781806 -0.723487 -0.710004 -0.706749 -0.675419 -0.665806 -0.632668 -0.615658 -0.612097 -0.566506 -0.558121 -0.534914 -0.524679 -0.494286 -0.486553 -0.448144 -0.442540 -0.438153 -0.423080 -0.417456 -0.401068 -0.394072 -0.386625 -0.379714 -0.375829 -0.369735 -0.364579 -0.362874 -0.358947 -0.356385 -0.354994 -0.352847 -0.346298 -0.333989 -0.333302 -0.323240 -0.318822 -0.300539 -0.299851 -0.298026 -0.288932 -0.277791 -0.271332 -0.269145 -0.262047 -0.231211 -0.211249 -0.202855 -0.165459 -0.048910 -0.029513 -0.029335 0.057731 0.071951 0.092539 0.094156 0.098004 0.103039 0.104372 0.108210 0.109734 0.118419 0.128428 0.129003 0.134897 0.141608 0.143425 0.149149 0.152655 0.161215 0.161940 0.165182 0.167814 0.169347 0.172989 0.179903 0.181698 0.184777 0.186878 0.192774 0.197445 0.203280 0.206065 0.208845 0.210314 0.216532 0.222588 0.231986 0.238155 0.246754 0.247078 0.252338 0.259851 0.263596 0.265089 0.280035 0.284729 0.290894 0.293714 0.296849 0.310654 0.311643 0.318544 0.320984 0.342015 0.343502 0.348048 0.351955 0.367327 0.371092 0.377922 0.382485 0.388899 0.393819 0.399980 0.412676 0.415946 0.421892 0.427301 0.433617 0.440772 0.450215 0.453719 0.460673 0.465638 0.471077 0.478356 0.482437 0.492440 0.499084 0.506128 0.531991 0.542619 0.549462 0.566901 0.573342 0.594328 0.611941 0.645793 0.650847 0.660496 0.672420 0.705395 0.750715 0.754298 0.764646 0.792119 0.814809 0.820045 0.842046 0.851433 0.868394 0.873061 0.896760 0.904999 0.925880 0.937407 0.940020 0.956603 0.963368 0.967800 0.988625 1.009961 1.019268 1.030666 1.041157 1.056948 1.066946 1.072579 1.087618 1.104206 1.113744 1.117528 1.118906 1.130311 1.133229 1.143742 1.160095 1.172482 1.181826 1.187468 1.204872 1.222103 1.236653 1.262192 1.286731 1.304274 1.329196 1.372473 1.411889 1.415968 1.460415 1.574397 1.715556 1.762287 22.311654 22.406398 22.501388 22.546327 22.589200 22.594133 22.604012 22.631055 22.636366 22.642852 22.646024 22.673952 22.678266 22.687867 22.718391 22.812536 31.547044 41.543691 41.558234 29.115139 29.116368 22.049012 15.956936 15.954937 15.956048 15.958521 15.954741 15.955000 15.956259 15.958108 15.954103 15.954104 15.956019 15.956081 15.957794 15.958461 15.955612 15.957719 2.498646 2.804426 1.728912 1.537653 1.424552 1.503700 1.559452 1.436258 1.610425 1.361468 1.634073 1.503597 1.618748 1.403878 1.668674 1.465892 1.491070 1.216123 1.450910 1.317453 1.198327 1.325619 1.469108 1.258657 1.450292 1.224064 1.252075 1.315672 1.157170 1.047172 0.984785 1.246248 1.346394 1.286192 1.105994 1.157661 1.619759 1.420747 1.261259 1.461738 1.533959 1.484220 1.135846 1.273593 1.143808 1.434722 1.393561 2.237845 2.334321 1.182969 1.456188 1.677939 2.206000 1.427270 1.567533 2.039593 1.306277 1.438572 1.392075 1.074255 1.077289 1.331457 1.059681 1.161053 1.346356 1.359687 0.984330 1.418196 1.171571 1.356164 1.163804 1.348189 1.080370 1.064130 1.089977 1.244102 1.130015 1.048185 1.231284 1.245212 1.296054 1.380825 1.453152 1.751306 1.451539 1.396646 1.398257 1.447881 1.259705 1.284030 1.140196 1.359608 1.513208 1.324867 1.290449 1.264733 1.367677 1.363171 1.426469 1.529153 1.688669 1.662756 1.280406 1.681051 1.612372 1.567501 1.685712 1.796400 1.959611 1.704004 1.625291 1.834091 2.031057 1.897312 2.089250 1.901710 1.698248 1.661771 1.851329 2.014220 1.804880 1.704568 2.473381 2.518365 1.766297 2.233307 2.029076 2.403307 2.274608 2.491578 2.239653 1.958255 1.774831 1.865437 1.890411 2.253853 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13234 0.85934 0.94243 0.91269 0.97940 1.26115 1.19346 0.16861 0.46890 0.38915 1.13254 0.85912 0.97823 0.85844 1.30890 1.01288 1.05437 0.41461 0.35939 0.21405 1.15939 0.83089 0.83034 0.75579 0.89527 1.00652 1.11293 0.05595 0.13827 0.27182 1.17430 0.81429 0.72411 0.61348 0.88517 0.86631 0.90198 0.15605 0.09065 0.17254 1.17429 0.81424 0.72410 0.62394 0.85716 0.91495 0.88896 0.05890 0.18208 0.16018 1.17429 0.81423 0.72405 0.62448 0.88030 0.88156 0.89755 0.10419 0.13535 0.15234 1.17433 0.81420 0.73066 0.63727 0.92806 0.79618 0.90640 0.12876 0.09126 0.15960 1.17435 0.81421 0.73194 0.62515 0.83718 0.90794 0.87757 0.06530 0.18605 0.14536 1.17427 0.81412 0.73068 0.65948 0.81896 0.95546 0.88467 0.04389 0.22014 0.15096 1.17471 0.81386 0.80823 0.26995 0.85193 0.71911 0.84201 0.09721 0.15863 0.06490 1.17440 0.81379 0.76270 0.39289 0.73297 0.93005 0.87823 0.03882 0.05111 0.13235 1.17439 0.81391 0.75750 0.37988 0.90578 0.86588 0.81205 -0.09860 -0.05289 0.07225 1.17439 0.81392 0.75743 0.38388 0.90767 0.86308 0.81466 -0.10976 -0.07555 0.10930 1.17442 0.81403 0.75879 0.37324 0.88751 0.87654 0.80879 -0.09311 -0.14031 0.05062 1.17437 0.81398 0.74777 0.57779 0.89816 0.88805 0.83420 0.17338 0.22598 0.25785 1.17437 0.81398 0.74794 0.57412 0.89899 0.89287 0.82852 0.18368 0.24654 0.23769 1.17417 0.81429 0.72125 0.73787 0.92673 0.88445 0.92692 0.22534 0.17945 0.23175 1.17419 0.81432 0.72253 0.72903 0.92604 0.89861 0.90827 0.23081 0.19861 0.20851 1.17419 0.81432 0.72331 0.73147 0.87736 0.93106 0.92291 0.16092 0.24777 0.23345 0.51554 0.26963 0.51314 0.29936 0.51379 0.29359 0.51159 0.27468 0.51192 0.27961 0.51385 0.29495 0.51039 0.32586 0.51494 0.23424 0.51731 0.27168 0.51049 0.32084 0.50794 0.24137 0.50323 0.27915 0.51636 0.24609 0.51653 0.24518 0.50768 0.26170 0.51171 0.26401 0.50547 0.22698 0.50706 0.25124 0.50774 0.25453 0.51171 0.26560 0.50718 0.25869 0.51049 0.26516 0.51025 0.26429 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.307463 -0.192512 -0.057163 -0.398875 -0.398798 -0.388340 -0.366722 -0.365044 -0.452621 0.199461 0.092697 0.369845 0.360969 0.489477 -0.591536 -0.598704 -0.822226 -0.810920 -0.816771 0.214829 0.187496 0.192618 0.213731 0.208472 0.191204 0.163745 0.250818 0.211016 0.168667 0.250694 0.217620 0.237546 0.238290 0.230625 0.224274 0.267548 0.241695 0.237728 0.222689 0.234129 0.224346 0.225466 0.00000 -6.14828636e-02 1.60711795e-02 -7.20324446e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1563 0.0408 -1.8309 1.8380 -98.3649 -108.8851 -117.3582 0.8228 4.9144 -3.7000 9.8379 -0.6824 -9.1555 0.8228 4.9144 -3.7000 47.2577 -27.7774 4.2021 14.2837 -0.0754 12.4746 1.9533 -10.3725 -1.1084 -16.8281 -8725.6799 -978.1584 -698.0689 -58.4175 123.7019 -105.1481 90.1831 66.2355 90.1116 -1651.0489 -1646.0671 -271.8482 3.0036 20.5364 -44.3701 0 -827.6073726 4.307E-9 1.236E-5 7.3142173,-0.5073474,-6.8068699,0.6117238,3.6537672,-2.7508887 C01 [X(C16H23N1O2)] -0.0614829 0.0160712 -0.7203244 @ 0.000050137 -0.000029747 -0.000005489 0.000010781 0.000000521 0.000015865 0.000015395 0.000024124 -0.000021585 -0.000005089 -0.000005711 0.000009878 -0.000006921 0.000000015 -0.000006839 0.000006446 -0.000000145 -0.000011778 0.000008572 0.000009156 0.000018595 -0.000010765 -0.000006868 0.000003977 -0.000015468 -0.000002028 0.000053509 -0.000025336 -0.000000414 -0.000019879 -0.000050124 -0.000038033 -0.000003380 0.000020709 0.000000485 0.000001961 0.000020153 0.000024038 -0.000000290 -0.000000262 -0.000000045 0.000002276 -0.000015072 -0.000000668 0.000002031 -0.000004404 0.000011746 -0.000003264 -0.000015906 -0.000003355 -0.000012541 -0.000003699 -0.000011933 0.000005213 -0.000004259 -0.000003719 0.000004405 -0.000002463 0.000000365 -0.000008954 -0.000001117 0.000007745 -0.000007699 0.000005149 -0.000002730 -0.000002273 0.000000409 -0.000003045 0.000004849 -0.000002758 0.000003337 0.000000580 -0.000004467 -0.000002299 -0.000007643 -0.000000807 0.000004563 -0.000007337 0.000007696 -0.000004378 -0.000006002 -0.000002032 -0.000004115 -0.000002391 -0.000000108 0.000008609 0.000001200 0.000012730 -0.000001031 -0.000005067 0.000003312 0.000020202 -0.000019518 0.000002448 -0.000005335 0.000000859 0.000003087 -0.000001119 0.000006028 -0.000005304 0.000006327 0.000004732 0.000003032 -0.000007124 -0.000004906 -0.000000932 0.000007686 0.000000983 -0.000001140 -0.000002158 0.000004799 -0.000000520 0.000014018 0.000000963 0.000005922 0.000007571 0.000002958 0.000002849 -0.000005448 0.000002625 0.000000761 -0.000001471 0.000002398 -0.000000634 -0.000007587 0.000006153 238.17669999999987 AuxInfo=1/0/N:19,17,18,4,5,6,7,8,15,16,9,14,12,13,10,11,3,2,1/E:(2,3)(5,6)(7,8)(9,10)(13,14)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:42OO1NCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s3;s1s2s9;s1;s11;s11;;s12s14;s13s14;s12;s13;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000121287 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:19,17,18,4,5,6,7,8,15,16,9,14,12,13,10,11,3,2,1/E:(2,3)(5,6)(7,8)(9,10)(13,14)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:42OO1NCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s3;s1s2s9;s1;s11;s11;;s12s14;s13s14;s12;s13;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13681.inp" -scrdir="/scratch/" chk=000121287-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000121287 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000278 0.000069 0.083293 0.026742 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.396169e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1418.4714336074 236 548 236 71 71 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:19,17,18,4,5,6,7,8,15,16,9,14,12,13,10,11,3,2,1/E:(2,3)(5,6)(7,8)(9,10)(13,14)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:42OO1NCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s3;s1s2s9;s1;s11;s11;;s12s14;s13s14;s12;s13;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.346758 0.000000 3.707924 2.927490 0.000000 6.605923 5.410097 2.943090 0.000000 5.797293 4.258021 2.494506 1.545341 0.000000 6.121609 5.243960 2.493445 1.545812 2.532488 0.000000 4.379179 3.158223 1.487440 2.544445 1.541310 2.936767 0.000000 4.791452 4.372352 1.486029 2.540883 2.933571 1.541559 2.463678 0.000000 2.378328 2.501010 1.466616 4.342097 3.818761 3.803945 2.464259 2.442434 0.000000 1.417292 1.242657 2.512286 5.344614 4.445782 4.972149 3.106557 3.806866 1.528555 0.000000 1.441785 2.830716 4.966051 7.810386 6.839701 7.406146 5.476358 6.154262 3.751215 2.472982 0.000000 2.469732 3.286365 5.614795 8.442330 7.469117 7.923578 6.257807 6.783955 4.550115 3.222282 1.414376 0.000000 2.434496 3.734963 5.856155 8.577963 7.535704 8.343157 6.114178 7.062610 4.624002 3.441609 1.414317 2.488471 0.000000 4.252543 5.080390 7.662721 10.408874 9.278633 10.092743 8.011009 8.920669 6.540651 5.154876 2.813306 2.477598 2.474645 0.000000 3.742097 4.431104 6.967035 9.744743 8.684231 9.293112 7.495428 8.179202 5.916635 4.532235 2.415428 1.416061 2.836654 1.416462 0.000000 3.720758 4.767777 7.159509 9.860603 8.741299 9.646083 7.379595 8.407176 5.973161 4.688598 2.417869 2.841565 1.415287 1.416940 2.433791 0.000000 2.920353 3.313045 5.244116 7.992099 7.158817 7.287581 6.122092 6.273455 4.385909 3.276589 2.555416 1.515317 3.873795 3.868510 2.557255 4.356860 0.000000 2.848562 4.163483 5.746007 8.268359 7.285755 8.178021 5.801671 6.861665 4.527987 3.692957 2.549945 3.870382 1.516235 3.869592 4.352767 2.560508 5.101745 0.000000 5.770915 6.490989 9.153730 11.861759 10.683938 11.574211 9.454887 10.428153 8.056270 6.653174 4.332569 3.866811 3.864782 1.519467 2.553191 2.553623 5.108449 5.112582 0.000000 7.604953 6.241317 3.939139 1.106418 2.194034 2.192854 3.507686 3.504376 5.377294 6.300229 8.764532 9.315524 9.560010 11.300176 10.595664 10.807260 8.786466 9.294968 12.728171 0.000000 6.880120 5.928683 3.374251 1.110124 2.181926 2.181662 2.835845 2.829139 4.595347 5.722619 8.135932 8.916787 8.775668 10.780400 10.222071 10.102528 8.597259 8.279262 12.247756 1.781408 0.000000 6.444158 4.819324 3.443868 2.196135 1.106960 3.501535 2.173252 3.929535 4.627378 5.119468 7.392394 8.090930 7.931234 9.699590 9.225414 9.089871 7.921770 7.568448 11.056945 2.560711 2.499541 0.000000 5.886817 4.066452 2.766875 2.182779 1.106628 2.820057 2.163884 3.351943 4.092245 4.477079 6.813604 7.244918 7.628342 9.125295 8.421949 8.747898 6.792706 7.590952 10.488731 2.506329 3.095421 1.786642 0.000000 6.217299 5.129006 2.761324 2.181480 2.815534 1.106997 3.347332 2.166303 4.073691 5.019486 7.404061 7.730144 8.459264 9.985729 9.073302 9.689203 6.930632 8.486282 11.431757 2.504931 3.094386 3.838916 2.651522 0.000000 6.942482 6.273327 3.443851 2.197548 3.502265 1.107158 3.935458 2.174987 4.607986 5.895144 8.279637 8.804056 9.219281 11.010874 10.195849 10.549014 8.121387 9.003382 12.505002 2.558578 2.501346 4.358452 3.842715 1.788465 0.000000 4.655938 3.866676 2.155317 2.838493 2.187337 3.368223 1.124012 2.760276 2.777705 3.595405 5.802623 6.772525 6.246374 8.360758 7.991271 7.561382 6.804646 5.663755 9.808663 3.853316 2.673171 2.483763 3.092459 4.051302 4.180640 0.000000 4.002369 2.434394 2.110717 3.498581 2.177995 3.924336 1.102661 3.403277 2.655683 2.708727 4.878571 5.642851 5.435903 7.224012 6.777668 6.611498 5.656964 5.209799 8.619552 4.343588 3.846445 2.520106 2.461632 4.146450 4.969952 1.802317 0.000000 4.739661 4.646400 2.114737 3.501787 3.930849 2.183428 3.408801 1.106797 2.620694 3.952411 6.104338 6.601399 7.132639 8.859983 8.016506 8.450154 5.936233 7.072978 10.361476 4.347706 3.842096 4.973205 4.164482 2.476349 2.520769 3.757374 4.213506 0.000000 5.077943 4.964703 2.163620 2.829077 3.364167 2.182251 2.768835 1.123626 2.771428 4.256043 6.489757 7.297034 7.233939 9.289989 8.678709 8.627231 6.958645 6.808383 10.807038 3.842148 2.659119 4.172221 4.053904 3.090570 2.478601 2.589582 3.765783 1.796869 0.000000 2.539514 3.191094 2.110655 4.872735 4.603617 3.999336 3.408944 2.563512 1.106214 2.130844 3.929067 4.555237 4.947125 6.708382 5.960153 6.258712 4.178137 4.997749 8.217690 5.871429 5.153219 5.516071 4.796848 4.186981 4.636287 3.721736 3.705024 2.255950 2.938045 0.000000 2.582799 3.173033 2.175918 4.665479 4.202384 4.302738 2.733606 2.879267 1.122668 2.140614 3.950231 5.006554 4.521042 6.711867 6.299125 5.929820 5.117710 4.072573 8.219052 5.758845 4.655131 4.849118 4.711440 4.801891 5.000618 2.578533 2.958298 3.181633 2.755579 1.775603 0.000000 4.629459 5.111455 7.637569 10.368018 9.321639 9.854512 8.230027 8.818209 6.675972 5.310481 3.409930 2.166971 3.933869 2.176270 1.097218 3.429580 2.751048 5.449955 2.755335 11.162531 10.926447 9.897809 8.951296 9.526606 10.749662 8.817741 7.520611 8.586265 9.407072 6.640054 7.170477 0.000000 4.598018 5.624587 7.947459 10.560223 9.414927 10.440544 8.039987 9.191433 6.764150 5.546251 3.412541 3.938762 2.167863 2.177539 3.430016 1.097202 5.454047 2.758617 2.757249 11.517184 10.725133 9.670269 9.490937 10.551462 11.339794 8.112523 7.250822 9.297136 9.321235 7.112139 6.584228 4.338766 0.000000 2.723404 3.566392 4.886810 7.687294 7.040963 6.821820 5.966134 5.718167 3.947597 3.171087 2.808640 2.177290 4.177144 4.567615 3.357315 4.869153 1.105489 5.218942 5.865034 8.520343 8.243561 7.894362 6.763096 6.519614 7.556252 6.585703 5.687722 5.235900 6.361702 3.490877 4.672160 3.631152 5.945889 0.000000 3.988178 4.311599 6.239608 8.909481 8.093626 8.152624 7.140771 7.211559 5.446660 4.369979 3.457930 2.169780 4.651948 4.076233 2.664706 4.865525 1.102862 5.993310 5.068706 9.648652 9.569986 8.866417 7.639526 7.701075 8.958752 7.868018 6.667986 6.800039 7.945697 5.164056 6.202247 2.404543 5.943468 1.789959 0.000000 3.095441 2.666809 4.673188 7.249519 6.350403 6.632549 5.459266 5.782130 4.081446 2.950093 2.956036 2.169530 4.276138 4.454006 3.208905 4.857117 1.105938 5.385730 5.698092 7.973941 7.937778 7.099190 5.879903 6.193497 7.529881 6.263579 4.959143 5.554105 6.570248 4.038662 4.950241 3.391869 5.932823 1.780180 1.787741 0.000000 2.722877 4.463235 5.533031 8.088327 7.285436 7.875621 5.752570 6.464402 4.211083 3.699309 2.840028 4.198598 2.176855 4.543050 4.864191 3.326006 5.261335 1.104924 5.828214 9.158399 8.023635 7.654083 7.678204 8.262695 8.603566 5.512897 5.356826 6.594362 6.300828 4.531117 3.604328 5.940993 3.582376 5.144063 6.186603 5.622835 0.000000 2.932162 3.664368 5.161435 7.480746 6.423318 7.556630 4.983859 6.344028 4.130831 3.342010 2.908673 4.242825 2.177043 4.490467 4.856349 3.260000 5.335814 1.106693 5.756103 8.479767 7.474761 6.609029 6.769496 7.897387 8.424786 4.813329 4.332709 6.713017 6.285197 4.818050 3.655349 5.931587 3.475478 5.492901 6.303209 5.394299 1.776090 0.000000 3.932966 5.164501 6.788096 9.208757 8.198388 9.196519 6.737094 7.891400 5.599942 4.778976 3.460262 4.656251 2.169583 4.074893 4.864714 2.660321 6.002311 1.102970 5.068794 10.228752 9.160730 8.388186 8.535345 9.538105 10.014061 6.518580 6.111864 8.132777 7.773372 6.077322 5.072033 5.943067 2.397148 6.180701 6.813894 6.334712 1.791802 1.786397 0.000000 6.225566 7.240834 9.762914 12.556576 11.452157 12.175239 10.169839 10.960036 8.577543 7.256137 4.831270 4.353230 4.365763 2.179351 3.074350 3.094062 5.533094 5.562131 1.107604 13.455750 12.916059 11.877410 11.287765 12.050728 13.057374 10.485151 9.398883 10.809564 11.302884 8.625162 8.700283 3.173265 3.208776 6.160777 5.405473 6.275744 6.131481 6.350258 5.461922 0.000000 6.269934 6.890969 9.583399 12.201050 10.961038 12.038047 9.730908 10.902046 8.508581 7.102402 4.853507 4.629587 4.112445 2.181231 3.430674 2.714333 5.964516 5.136563 1.104213 13.068287 12.533005 11.232592 10.816780 11.952476 12.993094 10.012560 8.842492 10.930323 11.220302 8.782082 8.575459 3.756550 2.504141 6.728125 6.029274 6.458739 5.961069 5.722448 4.888524 1.781081 0.000000 6.280486 6.711363 9.471995 12.121370 10.913155 11.825500 9.784124 10.770377 8.477058 7.021983 4.853159 4.121135 4.620755 2.181316 2.724909 3.422943 5.142951 5.956586 1.104308 12.927524 12.594090 11.296214 10.608796 11.584073 12.779505 10.244877 8.919829 10.687615 11.247340 8.630297 8.765721 2.522941 3.744590 6.017530 4.920649 5.646503 6.697297 6.494668 6.006762 1.780854 1.786455 0.000000 C16H23NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:19,17,18,4,5,6,7,8,15,16,9,14,12,13,10,11,3,2,1/E:(2,3)(5,6)(7,8)(9,10)(13,14)/CRV:9.3,10.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:42OO1NCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s3;s1s2s9;s1;s11;s11;;s12s14;s13s14;s12;s13;s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0173355 0.1451906 0.1388402 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= 12880 NPrTT= 64729 LenC2= 11008 LenP2D= 34597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.88D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 226 226 226 226 226 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -827.178733713611 -827.137987933462 0.040745780148 -827.404830822899 -0.266842889437 -826.718494778728 0.686336044171 -827.555738815500 -0.837244036772 -827.602573955700 -0.046835140200 -827.607149189210 -0.004575233510 -827.607343152845 -0.000193963635 -827.607369168319 -0.000026015474 -827.607374220984 -0.000005052666 -827.607347933420 0.000026287564 -827.607348566959 -0.000000633539 -827.607348493412 0.000000073547 -827.607348633758 -0.000000140345 -827.607348635412 -0.000000001654 -827.607348635592 -0.000000000181 -827.607348635661 -0.000000000069 -827.607348635678 -0.000000000016 -827.607348636 18 8.233897113869e+02 -4.763756070781e+03 1.694287577152e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907891. IVT= 189422 IEndB= 189422 NGot= 2818572288 MDV= 2427320306 LenX= 2427320306 LenY= 2427264169 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= 27966 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 2818571628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397730815. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 2.90D+02 8.16D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 1.02D+02 3.92D+00. 126 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 2.11D-01 5.32D-02. 126 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 7.26D-05 9.90D-04. 65 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 6.22D-09 7.08D-06. 4 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 4.06D-13 4.90D-08. 3 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 4.47D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 576 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.493 2.450 174.187 12.281 -3.063 137.105 352.924 3.850 319.523 28.256 -17.922 252.236 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2447.200S 2017-08-28T03:32:32.000+02:00 -18.80694 -18.76484 -13.99016 -10.03193 -9.95384 -9.93938 -9.91772 -9.91578 -9.91558 -9.91147 -9.90880 -9.89729 -9.89676 -9.89121 -9.88975 -9.88824 -9.88754 -9.88687 -9.88444 -1.00965 -0.93916 -0.84491 -0.78180 -0.72349 -0.71000 -0.70675 -0.67541 -0.66580 -0.63267 -0.61566 -0.61209 -0.56650 -0.55812 -0.53491 -0.52468 -0.49428 -0.48655 -0.44814 -0.44254 -0.43816 -0.42308 -0.41745 -0.40107 -0.39407 -0.38662 -0.37971 -0.37583 -0.36973 -0.36458 -0.36287 -0.35895 -0.35639 -0.35499 -0.35284 -0.34630 -0.33399 -0.33330 -0.32324 -0.31882 -0.30054 -0.29985 -0.29802 -0.28892 -0.27779 -0.27133 -0.26914 -0.26204 -0.23122 -0.21124 -0.20286 -0.16544 -0.04891 -0.02951 -0.02933 0.05774 0.07196 0.09254 0.09417 0.09800 0.10304 0.10437 0.10820 0.10973 0.11842 0.12843 0.12900 0.13488 0.14161 0.14343 0.14916 0.15266 0.16122 0.16195 0.16519 0.16781 0.16935 0.17300 0.17990 0.18170 0.18478 0.18689 0.19277 0.19745 0.20329 0.20607 0.20885 0.21032 0.21653 0.22259 0.23200 0.23816 0.24679 0.24709 0.25237 0.25984 0.26361 0.26508 0.28006 0.28472 0.29091 0.29371 0.29686 0.31062 0.31165 0.31860 0.32107 0.34202 0.34351 0.34807 0.35194 0.36734 0.37110 0.37789 0.38246 0.38892 0.39385 0.40000 0.41267 0.41594 0.42197 0.42735 0.43362 0.44078 0.45020 0.45374 0.46068 0.46562 0.47107 0.47836 0.48244 0.49246 0.49913 0.50616 0.53199 0.54262 0.54947 0.56689 0.57331 0.59433 0.61195 0.64579 0.65082 0.66047 0.67242 0.70534 0.75072 0.75429 0.76464 0.79211 0.81479 0.82005 0.84203 0.85145 0.86839 0.87306 0.89676 0.90500 0.92589 0.93740 0.94003 0.95660 0.96337 0.96780 0.98863 1.00998 1.01928 1.03069 1.04113 1.05697 1.06694 1.07258 1.08762 1.10422 1.11375 1.11752 1.11890 1.13030 1.13323 1.14375 1.16010 1.17249 1.18183 1.18747 1.20485 1.22210 1.23665 1.26221 1.28674 1.30427 1.32920 1.37246 1.41190 1.41598 1.46043 1.57441 1.71555 1.76228 22.31166 22.40640 22.50139 22.54633 22.58920 22.59414 22.60402 22.63106 22.63637 22.64286 22.64603 22.67395 22.67827 22.68787 22.71840 22.81254 31.54706 41.54368 41.55823 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.307443 -0.192493 -0.057196 -0.399132 -0.398348 -0.388277 -0.366991 -0.365057 -0.452467 0.199520 0.092545 0.369949 0.361005 0.489438 -0.591584 -0.598678 -0.822282 -0.810776 -0.816789 0.214848 0.187553 0.192545 0.213634 0.208462 0.191210 0.163747 0.250859 0.211026 0.168694 0.250666 0.217563 0.237558 0.238257 0.230617 0.224306 0.267525 0.241688 0.237705 0.222651 0.234136 0.224346 0.225464 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 O O N C C C C C C C C C C C C C C C C -0.307443 -0.192493 -0.057196 0.003268 0.007830 0.011395 0.047616 0.014663 0.015761 0.199520 0.092545 0.369949 0.361005 0.489438 -0.354026 -0.360421 -0.099835 -0.108732 -0.132844 0.00000 -4.93334722e-02 3.38855173e-01 -6.36807276e-01 2.46492684e+02 2.45024203e+00 1.74186759e+02 1.22814770e+01 -3.06343966e+00 1.37104850e+02 -9.9189 -0.0005 0.0002 0.0007 2.1053 6.8401 13.7532 33.8627 38.4422 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.9356 33.3770 38.1493 39.7264 48.5351 75.6106 98.0009 99.7775 127.5077 146.4482 177.5250 179.9664 208.1029 226.0411 239.3550 264.4431 284.3624 287.5856 305.1398 317.7053 359.6991 379.7578 423.5848 447.7635 488.6331 492.3611 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