Gaussian 09 GINC-KIMIK2035 CBGUSER 000257898 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 284.1788999999998 0 1 AuxInfo=1/0/N:21,20,22,12,13,17,18,15,10,11,7,16,14,6,9,8,19,3,5,2,1,4/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:38OOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s3s6s7;s1s6;s6;s9;s7;s7;s2s11;s10s14;;s12s16;s13s16;s4s5s16;s1;s2;s4;s10;s11;s12;s13;s15;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6792.inp" -scrdir="/scratch/" chk=000257898.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257898 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 16 16 16 16 16 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 5 6 6 6 7 7 7 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 18 20 20 20 21 21 21 22 22 22 9 20 14 21 8 19 22 19 8 9 10 8 12 13 11 15 23 14 24 17 25 18 26 15 27 17 18 19 28 29 30 31 32 33 34 35 36 37 38 1.3846 1.4539 1.3684 1.4506 1.2129 1.3804 1.4533 1.2098 1.4863 1.4119 1.4048 1.5046 1.4008 1.4023 1.3961 1.3921 1.0937 1.4055 1.0887 1.3969 1.0925 1.3957 1.0932 1.4072 1.0843 1.4019 1.4038 1.4861 1.0935 1.094 1.0986 1.0963 1.0929 1.0937 1.0987 1.0936 1.0948 1.0946 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 14 19 8 8 9 8 8 12 3 3 6 1 1 6 6 6 15 9 9 14 7 7 17 7 7 18 2 2 11 10 10 14 17 17 18 12 12 16 13 13 16 4 4 5 1 1 1 30 30 31 2 2 2 33 33 34 4 4 4 36 36 37 1 2 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 20 21 22 9 10 10 12 13 13 6 7 7 6 11 11 15 23 23 14 24 24 17 25 25 18 26 26 11 15 15 14 27 27 18 19 19 16 28 28 16 29 29 5 16 16 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 115.8168 118.2385 116.2667 123.084 118.7192 118.1962 120.7938 118.7921 120.3994 123.3793 120.7153 115.8748 122.347 115.6068 121.653 121.7134 119.1069 119.1797 118.3039 120.7769 120.9176 119.8526 120.0987 120.0472 119.9109 119.6374 120.4481 112.9641 125.4694 121.5664 118.5614 120.0313 121.4072 120.5455 121.5241 117.9302 119.6845 120.5465 119.769 119.6004 120.6901 119.7087 121.2986 110.3971 128.3041 111.1962 101.8442 108.8955 111.1438 111.7392 111.5965 110.3175 101.5907 110.304 110.9984 112.1524 111.0002 109.548 109.6129 102.4764 110.6743 112.0699 112.1356 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 9 9 9 21 21 14 14 14 22 22 19 19 19 9 9 10 10 8 8 10 10 8 8 9 9 12 12 13 13 8 8 13 13 8 8 12 12 1 1 6 6 6 6 23 23 9 9 24 24 7 7 25 25 7 7 26 26 2 2 11 11 18 18 19 19 17 17 19 19 17 17 18 18 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 9 9 20 20 20 14 14 21 21 21 19 19 22 22 22 8 8 8 8 9 9 9 9 10 10 10 10 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 6 11 30 31 32 11 15 33 34 35 5 16 36 37 38 3 7 3 7 1 11 1 11 15 23 15 23 3 6 3 6 17 25 17 25 18 26 18 26 14 24 14 24 14 27 14 27 2 15 2 15 16 28 16 28 16 29 16 29 10 27 10 27 12 28 12 28 13 29 13 29 4 5 4 5 77.001 -110.0914 -54.3751 -172.8404 69.1722 179.5024 -0.4018 -62.0367 -179.8124 62.4155 0.4 -179.7149 61.0514 -60.5662 -179.81 -59.7235 122.278 120.5653 -57.4332 -6.7821 -179.2662 172.9305 0.4464 179.9853 -0.0275 0.2599 -179.7529 146.4675 -35.4766 -32.1428 145.9131 -179.0433 0.5204 -0.4553 179.1084 179.5027 0.1883 0.8868 -178.4276 -173.6059 5.942 -0.6447 178.9033 -0.7293 179.4167 179.2835 -0.5704 -179.7549 0.1536 0.6978 -179.3937 -0.2895 179.6793 -179.8534 0.1154 -0.5662 179.7456 178.7425 -0.9456 -179.5836 0.2682 0.5199 -179.6283 0.6083 -179.3608 -179.5816 0.4493 -0.1786 179.5126 -179.9955 -0.3042 -1.5989 178.276 178.216 -1.9091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 228 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 11134 LenP2D= 35126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.35D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00315 0.00431 0.00941 0.00951 0.01022 0.01085 0.01409 0.01720 0.01766 0.01900 0.01952 0.02024 0.02051 0.02061 0.02064 0.02075 0.02088 0.02093 0.02097 0.02102 0.02105 0.02118 0.02131 0.02141 0.02243 0.02581 0.02839 0.04371 0.05907 0.09911 0.09948 0.10161 0.10609 0.10615 0.10634 0.15384 0.15749 0.15851 0.15888 0.15996 0.16000 0.16000 0.16000 0.16004 0.16006 0.16010 0.16012 0.16024 0.16041 0.16051 0.16662 0.21779 0.22025 0.22965 0.23118 0.23684 0.24014 0.24170 0.24648 0.24957 0.24976 0.24997 0.25040 0.25192 0.25430 0.25751 0.26150 0.27741 0.31102 0.33397 0.33814 0.33831 0.33970 0.34122 0.34251 0.34260 0.34277 0.34344 0.34354 0.34393 0.34411 0.34416 0.34455 0.34505 0.34664 0.34983 0.35528 0.37488 0.37970 0.38821 0.39556 0.41545 0.41637 0.41954 0.43590 0.44561 0.45107 0.45218 0.45465 0.45642 0.46384 0.46982 0.48356 0.49664 0.51639 0.58475 0.82844 0.98194 RFO step: Lambda=-1.41686066D-08. 1 2 0.00056223 0.00000025 0.00000023 0.00000006 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 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 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 2.65766 2.79721 2.64040 2.77309 2.40331 2.64413 2.79922 2.37323 2.82663 2.71049 2.68366 2.85080 2.68569 2.68611 2.65724 2.66205 2.06985 2.67677 2.06653 2.66256 2.06842 2.65437 2.06854 2.68133 2.06591 2.68029 2.68479 2.82028 2.06587 2.06874 2.08504 2.07949 2.09391 2.09160 2.07761 2.09159 2.08432 2.08442 2.07662 2.02816 2.05606 2.01256 2.12627 2.10019 2.05418 2.13640 2.06424 2.08110 2.11744 2.08140 2.08404 2.11127 2.06182 2.10440 2.13451 2.07447 2.07362 2.10165 2.09383 2.08727 2.10198 2.08922 2.09160 2.10308 2.06448 2.11560 2.01095 2.17549 2.09670 2.07455 2.08795 2.12068 2.09146 2.13178 2.05993 2.09361 2.10902 2.08055 2.09496 2.11844 2.06979 2.13974 1.95673 2.18672 1.90987 1.83569 1.93062 1.92878 1.93751 1.91890 1.94096 1.83287 1.94071 1.91569 1.91617 1.91585 1.92402 1.92455 1.82926 1.90340 1.94075 1.94122 1.70563 -1.54982 -1.16999 3.04101 0.96993 -3.12797 0.00378 -1.07475 3.13747 1.06644 0.00580 -3.13594 1.04817 -1.05444 3.13804 -0.66716 2.50075 2.39602 -0.71925 -0.19914 3.05908 3.01889 -0.00608 -3.04031 0.06387 0.02604 3.13023 2.68556 -0.48180 -0.39773 2.71809 -3.08907 0.02262 -0.00632 3.10536 3.10406 -0.02845 0.01888 -3.11363 -3.04294 0.06685 -0.01474 3.09506 -0.02453 3.11588 -3.12874 0.01167 -3.13444 0.01652 0.03883 -3.09340 -0.01001 3.12733 -3.12166 0.01569 -0.01497 3.13083 3.11727 -0.02012 -3.12851 0.01429 0.00278 -3.13760 0.01401 -3.12340 -3.13350 0.01227 -0.00156 3.13595 -3.13747 0.00003 -0.00628 3.13516 3.12949 -0.01225 0.00000 0.00000 -0.00002 0.00000 0.00003 -0.00002 0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 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 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 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 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00006 -0.00003 0.00002 0.00000 -0.00003 0.00001 -0.00001 -0.00008 -0.00003 0.00005 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 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0.00006 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00003 0.00003 0.00007 0.00006 0.00010 0.00006 0.00006 0.00005 0.00005 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00002 -0.00002 -0.00006 -0.00005 -0.00007 -0.00006 -0.00003 0.00017 -0.00002 0.00018 0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00003 0.00001 -0.00002 0.00007 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00005 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00002 -0.00002 0.00000 0.00001 -0.00008 0.00005 0.00002 0.00001 -0.00002 0.00001 -0.00011 0.00008 0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00005 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 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0.00004 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00004 -0.00009 0.00007 0.00000 -0.00007 0.00006 0.00001 -0.00004 0.00004 0.00000 -0.00015 0.00013 0.00002 -0.00002 0.00000 0.00002 -0.00004 0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00001 -0.00004 0.00002 0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00002 0.00003 -0.00015 0.00005 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00060 0.00059 0.00069 0.00085 0.00078 0.00016 -0.00008 0.00011 0.00012 0.00012 -0.00005 0.00011 -0.00031 -0.00031 -0.00029 -0.00026 -0.00019 -0.00045 -0.00038 -0.00035 -0.00035 -0.00017 -0.00016 0.00029 0.00032 0.00011 0.00013 -0.00004 -0.00011 -0.00007 -0.00013 -0.00005 -0.00005 -0.00003 -0.00002 0.00006 0.00008 0.00004 0.00006 0.00008 0.00002 0.00006 0.00000 0.00006 0.00008 0.00003 0.00006 -0.00013 0.00011 -0.00006 0.00017 -0.00002 0.00003 -0.00003 0.00002 0.00000 0.00003 -0.00002 0.00002 0.00009 0.00006 -0.00016 -0.00019 0.00006 0.00001 0.00003 -0.00002 -0.00005 -0.00008 -0.00002 -0.00006 0.00015 0.00030 0.00012 0.00028 2.65767 2.79718 2.64039 2.77308 2.40335 2.64408 2.79926 2.37321 2.82668 2.71051 2.68364 2.85069 2.68566 2.68614 2.65723 2.66205 2.06986 2.67678 2.06653 2.66259 2.06842 2.65435 2.06855 2.68132 2.06592 2.68027 2.68481 2.82032 2.06587 2.06874 2.08506 2.07950 2.09389 2.09159 2.07762 2.09159 2.08431 2.08441 2.07662 2.02812 2.05605 2.01260 2.12619 2.10026 2.05418 2.13633 2.06430 2.08110 2.11740 2.08144 2.08404 2.11112 2.06196 2.10442 2.13449 2.07447 2.07364 2.10161 2.09388 2.08726 2.10198 2.08923 2.09159 2.10306 2.06445 2.11564 2.01096 2.17545 2.09673 2.07456 2.08798 2.12065 2.09146 2.13180 2.05991 2.09361 2.10900 2.08057 2.09496 2.11843 2.06978 2.13976 1.95674 2.18669 1.90988 1.83571 1.93065 1.92863 1.93756 1.91893 1.94094 1.83287 1.94072 1.91570 1.91618 1.91584 1.92402 1.92452 1.82927 1.90341 1.94076 1.94121 1.70623 -1.54923 -1.16929 3.04186 0.97072 -3.12781 0.00370 -1.07464 3.13758 1.06656 0.00575 -3.13583 1.04786 -1.05475 3.13775 -0.66742 2.50056 2.39557 -0.71963 -0.19949 3.05874 3.01872 -0.00624 -3.04002 0.06419 0.02615 3.13036 2.68552 -0.48191 -0.39779 2.71796 -3.08912 0.02257 -0.00635 3.10534 3.10412 -0.02837 0.01892 -3.11357 -3.04286 0.06687 -0.01468 3.09505 -0.02448 3.11596 -3.12871 0.01173 -3.13456 0.01663 0.03877 -3.09323 -0.01004 3.12736 -3.12169 0.01571 -0.01498 3.13086 3.11725 -0.02010 -3.12842 0.01435 0.00262 -3.13779 0.01407 -3.12340 -3.13347 0.01225 -0.00160 3.13586 -3.13749 -0.00002 -0.00614 3.13547 3.12961 -0.01197 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.003749 0.000562 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.702731e-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 1 1 2 2 3 4 4 5 6 6 6 7 7 7 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 18 20 20 20 21 21 21 22 22 22 9 20 14 21 8 19 22 19 8 9 10 8 12 13 11 15 23 14 24 17 25 18 26 15 27 17 18 19 28 29 30 31 32 33 34 35 36 37 38 1.4064 1.4802 1.3972 1.4675 1.2718 1.3992 1.4813 1.2559 1.4958 1.4343 1.4201 1.5086 1.4212 1.4214 1.4062 1.4087 1.0953 1.4165 1.0936 1.409 1.0946 1.4046 1.0946 1.4189 1.0932 1.4183 1.4207 1.4924 1.0932 1.0947 1.1034 1.1004 1.108 1.1068 1.0994 1.1068 1.103 1.103 1.0989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 14 19 8 8 9 8 8 12 3 3 6 1 1 6 6 6 15 9 9 14 7 7 17 7 7 18 2 2 11 10 10 14 17 17 18 12 12 16 13 13 16 4 4 5 1 1 1 30 30 31 2 2 2 33 33 34 4 4 4 36 36 37 1 2 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 20 21 22 9 10 10 12 13 13 6 7 7 6 11 11 15 23 23 14 24 24 17 25 25 18 26 26 11 15 15 14 27 27 18 19 19 16 28 28 16 29 29 5 16 16 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 116.2049 117.8038 115.3109 121.8265 120.3319 117.6958 122.4069 118.2722 119.238 121.3204 119.2557 119.407 120.9668 118.1338 120.573 122.2984 118.8583 118.8094 120.4157 119.9676 119.5918 120.4345 119.7037 119.8397 120.4974 118.2858 121.2148 115.2188 124.6466 120.1322 118.8632 119.6309 121.5059 119.8317 122.1423 118.0252 119.9551 120.8377 119.2068 120.0321 121.3775 118.59 122.598 112.1121 125.2899 109.4276 105.1772 110.6162 110.5109 111.011 109.9448 111.2091 105.0155 111.1945 109.7612 109.7884 109.7701 110.2381 110.2683 104.809 109.0566 111.1968 111.2237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 9 9 9 21 21 14 14 14 22 22 19 19 19 9 9 10 10 8 8 10 10 8 8 9 9 12 12 13 13 8 8 13 13 8 8 12 12 1 1 6 6 6 6 23 23 9 9 24 24 7 7 25 25 7 7 26 26 2 2 11 11 18 18 19 19 17 17 19 19 17 17 18 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 9 9 20 20 20 14 14 21 21 21 19 19 22 22 22 8 8 8 8 9 9 9 9 10 10 10 10 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 6 11 30 31 32 11 15 33 34 35 5 16 36 37 38 3 7 3 7 1 11 1 11 15 23 15 23 3 6 3 6 17 25 17 25 18 26 18 26 14 24 14 24 14 27 14 27 2 15 2 15 16 28 16 28 16 29 16 29 10 27 10 27 12 28 12 28 13 29 13 29 4 5 4 97.7252 -88.7982 -67.0353 174.2372 55.573 -179.2194 0.2167 -61.5787 179.7635 61.1027 0.3321 -179.676 60.0559 -60.4152 179.7966 -38.2255 143.2826 137.2819 -41.2101 -11.4098 175.2724 172.9694 -0.3484 -174.1971 3.6596 1.4922 179.3489 153.8712 -27.6054 -22.788 155.7354 -176.9906 1.296 -0.3624 177.9242 177.8496 -1.6299 1.0817 -178.3978 -174.3479 3.8303 -0.8445 177.3337 -1.4056 178.5265 -179.2634 0.6688 -179.5899 0.9465 2.2251 -177.2386 -0.5738 179.183 -178.8581 0.8988 -0.8578 179.3834 178.6063 -1.1525 -179.2507 0.8185 0.1595 -179.7713 0.8029 -178.9579 -179.5364 0.7028 -0.0891 179.6764 -179.7636 0.0019 -0.36 179.6317 179.3065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.1788999999998 AuxInfo=1/0/N:21,20,22,12,13,17,18,15,10,11,7,16,14,6,9,8,19,3,5,2,1,4/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:38OOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s3s6s7;s1s6;s6;s9;s7;s7;s2s11;s10s14;;s12s16;s13s16;s4s5s16;s1;s2;s4;s10;s11;s12;s13;s15;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.662189 0.000000 3.207451 6.405857 0.000000 8.244094 9.746620 7.243623 0.000000 8.936397 10.778077 7.124212 2.259210 0.000000 2.449966 4.166990 2.379881 7.020857 7.502084 0.000000 4.062165 6.447383 2.366262 4.950702 5.096591 2.534785 0.000000 2.968432 5.653302 1.212850 6.423671 6.573522 1.486339 1.504646 0.000000 1.384590 3.600455 3.125489 7.925217 8.619198 1.411867 3.664990 2.548253 0.000000 3.702400 3.698830 3.437097 7.026719 7.530756 1.404767 3.081568 2.487807 2.416810 0.000000 2.353101 2.312787 4.456443 8.722893 9.606610 2.451787 4.831800 3.828853 1.396105 2.808703 0.000000 4.273437 6.260226 3.563638 4.099136 4.843661 2.975686 1.400755 2.526675 3.865716 3.344409 4.820043 0.000000 5.283488 7.697394 2.874857 4.773650 4.301642 3.744641 1.402278 2.502553 4.947674 4.132845 6.142692 2.432368 0.000000 3.638962 1.368442 5.072417 8.701168 9.595655 2.803707 5.109056 4.289340 2.405293 2.406554 1.405530 5.030497 6.352070 0.000000 4.182690 2.467330 4.676665 7.909205 8.631018 2.442831 4.397944 3.783642 2.804314 1.392132 2.454904 4.410273 5.494988 1.407214 0.000000 6.545161 8.482278 5.009367 2.354569 2.429186 5.134738 2.788428 4.292851 6.202212 5.278085 7.195181 2.419967 2.419589 7.266995 6.406250 0.000000 5.607812 7.376967 4.740146 2.702244 3.662231 4.341642 2.421060 3.806081 5.242610 4.516366 6.121546 1.396923 2.805708 6.220456 5.507813 1.401871 0.000000 6.413385 8.628523 4.246547 3.648243 2.908357 4.899800 2.422064 3.789727 6.084994 5.124493 7.209237 2.807145 1.395734 7.328959 6.406296 1.403817 2.436448 0.000000 7.963560 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3.933820 2.168502 3.456906 4.895927 6.283976 2.197658 1.093235 6.915942 5.894237 7.081921 8.121705 6.208605 2.596326 9.552452 2.477077 4.359692 4.276951 6.745194 0.000000 6.810896 8.008713 5.787345 2.409825 4.017660 5.131882 3.451812 4.745377 6.240873 4.942620 7.013698 2.181617 3.922351 6.876897 5.904199 2.172570 1.093214 3.442253 2.763218 7.990300 8.304657 3.809567 4.377970 7.923175 2.514052 5.016496 6.121636 0.000000 7.461655 9.987076 4.915039 4.043110 2.553373 5.981810 3.454176 4.699044 7.226525 6.265522 8.438516 3.923165 2.184650 8.623136 7.636091 2.169206 3.438989 1.094728 2.669697 7.963989 10.499463 5.027765 5.579648 9.376138 5.017489 2.541985 8.041587 4.331624 0.000000 2.120119 6.012221 2.359200 9.589802 9.452954 3.288486 4.600665 3.165840 2.782550 4.546339 3.803084 5.643193 5.204335 4.927641 5.242367 7.352267 6.941635 6.587583 8.815101 1.103357 7.264326 11.034545 5.229344 4.065173 5.620456 4.787001 6.269578 7.794283 7.243870 0.000000 2.062731 6.373328 3.707218 10.400178 10.456085 4.290820 5.680329 4.345377 3.331030 5.608855 4.111938 6.488542 6.405754 5.479691 6.119575 8.318298 7.773453 7.705516 9.750041 1.100420 7.777368 11.832732 6.435686 3.955446 6.289198 6.115414 7.202963 8.503951 8.407389 1.810847 0.000000 2.138653 5.062821 3.930998 10.760114 10.904246 3.833600 5.843736 4.352997 2.719402 4.878929 3.068097 6.631467 6.703258 4.313235 5.091987 8.657482 8.015266 8.072543 10.143418 1.108049 6.431646 12.232896 5.801951 2.876664 6.324199 6.431351 6.112653 8.728391 8.832203 1.822600 1.808467 0.000000 6.427991 2.133937 7.391367 10.583855 11.509453 5.217429 7.315423 6.603134 5.137875 4.232932 4.098774 7.203792 8.475815 2.779700 2.880789 9.291008 8.260860 9.382979 10.508897 7.047351 1.106826 11.896917 4.751186 4.545857 6.512101 8.793763 2.387777 8.457334 10.318769 7.286454 8.027960 6.577568 0.000000 6.830792 2.048936 8.391563 11.560919 12.692127 6.135501 8.389470 7.615149 5.715885 5.362061 4.424402 8.149739 9.668187 3.325552 3.962147 10.392739 9.227424 10.586770 11.611269 7.522199 1.099424 12.868646 6.047195 4.495875 7.294960 10.033984 3.690358 9.307636 11.584495 7.999298 8.366352 6.971022 1.804618 0.000000 6.382538 2.133753 7.594654 9.868440 11.113587 5.210615 7.142960 6.626994 5.130477 4.220972 4.088655 6.707802 8.430244 2.776129 2.876872 8.864879 7.663051 9.203122 10.004496 7.322579 1.106821 11.139560 4.745031 4.518700 5.838790 8.939179 2.395889 7.654450 10.219210 7.694788 8.199936 7.021480 1.810966 1.804713 0.000000 10.677098 12.411566 9.036276 2.130986 2.705080 9.190050 6.871945 8.359062 10.351403 9.131907 11.301441 6.141244 6.424526 11.246008 10.207084 4.104118 4.757178 5.125322 2.724116 11.664656 12.650729 1.102973 8.400153 12.198481 6.812911 7.278385 10.348669 4.420032 5.084672 11.279740 12.007324 12.556242 12.713293 13.663441 11.962834 0.000000 10.916164 12.092716 9.152203 2.131405 2.706239 9.098233 6.877469 8.377664 10.378304 8.792762 11.231076 6.143014 6.437388 10.974960 9.791723 4.109686 4.760185 5.136816 2.727218 11.891251 12.151982 1.103025 7.918105 12.207797 6.818525 7.299175 9.765079 4.424016 5.099346 11.450098 12.383359 12.687922 12.095039 13.177385 11.446667 1.796570 0.000000 10.697312 11.759493 9.370890 2.057644 3.790449 9.047770 7.036673 8.488723 10.195926 8.761710 10.958657 6.025521 6.903404 10.719982 9.650144 4.456632 4.646390 5.744868 3.314752 11.826323 11.834840 1.098899 8.020758 11.861792 6.473512 7.887901 9.647023 3.960732 5.974781 11.544878 12.257481 12.625820 11.937076 12.801689 11.039121 1.816760 1.817096 0.000000 0.5033277 0.1156594 0.0988883 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= 243 243 243 243 243 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 10923 LenP2D= 34381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.41D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 242 242 242 242 242 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1031.83989587408 -1031.95013678289 -0.110240908809 -1032.03462523723 -0.084488454340 -1031.46797416833 0.566651068907 -1032.13482158159 -0.666847413262 -1032.18185649675 -0.047034915160 -1032.18336934949 -0.001512852742 -1032.18341818862 -0.000048839126 -1032.18342593809 -0.000007749471 -1032.18342950530 -0.000003567210 -1032.18363125614 -0.000201750845 -1032.18363174683 -0.000000490689 -1032.18363161020 0.000000136629 -1032.18363195311 -0.000000342911 -1032.18363197696 -0.000000023849 -1032.18363197726 -0.000000000295 -1032.18363197746 -0.000000000207 -1032.18363197742 0.000000000043 -1032.18363197744 -0.000000000015 -1032.18363198 19 1.028573672303e+03 -5.771507873504e+03 2.030929137469e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.92329165e-01 1.67205703e+00 4.60047503e-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 8 8 8 8 8 6 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 0.008768621 0.003634161 -0.008897144 -0.011873942 0.006684495 -0.004467224 -0.004573676 -0.079416269 0.006305038 -0.014612141 0.006808236 -0.010533722 0.050074309 -0.028493466 0.039516083 -0.000378129 0.002087826 0.002394111 -0.011382316 -0.006094089 0.002893073 0.013053895 0.068465715 -0.004281676 -0.006910297 0.004782858 -0.005187724 0.009574945 -0.000873186 0.005037583 0.005325441 -0.001504912 0.005415419 -0.004511551 0.008769249 -0.005261682 0.004521289 -0.009554896 0.005583122 -0.000988551 -0.005864139 -0.006149401 -0.005511221 0.005537477 0.002699745 0.011145814 0.000955113 0.003225958 -0.002235252 0.009666401 -0.008802422 0.004152755 -0.007700829 0.006711045 -0.043871383 0.018195945 -0.029223553 0.004878900 -0.008108968 -0.008715388 -0.009889180 0.000150432 -0.010045010 -0.001275430 0.004595073 -0.003982701 0.001529880 0.000336527 0.000668887 -0.000860523 0.000656978 -0.001726144 -0.001527859 0.000394777 -0.000181430 -0.001626887 -0.000856421 0.000203398 -0.000623605 0.004235177 0.004516342 0.000850335 -0.000885404 0.000616215 0.001373321 0.001195690 0.000091764 -0.001228942 -0.003061970 0.000910619 -0.002546027 -0.008941002 -0.000422366 -0.008789193 -0.004915634 0.001273502 -0.000836032 0.000319120 0.008867767 -0.000712707 0.005648300 0.005991219 0.004600906 0.006811077 0.003491391 0.006493746 -0.000721471 -0.001054509 0.004871059 0.002806219 0.003695233 0.005549632 0.004255812 -0.001175419 0.079416269 0.013989734 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1032.20429087726 -1032.20430270933 -0.000011832074 -1032.20430171019 0.000000999145 -1032.20430290772 -0.000001197533 -1032.20430292374 -0.000000016021 -1032.20430293980 -0.000000016054 -1032.20430294086 -0.000000001060 -1032.20430294095 -0.000000000090 -1032.20430294094 0.000000000010 -1032.20430294 9 1.027308176325e+03 -5.706032621222e+03 1.999068686502e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.813013 -18.808903 -18.771792 -18.764189 -18.753886 -10.033991 -9.992612 -9.983835 -9.974001 -9.963314 -9.955013 -9.938522 -9.931779 -9.931179 -9.927425 -9.925038 -9.924652 -9.923275 -9.922463 -9.920646 -9.919963 -9.912966 -1.012419 -0.985052 -0.953792 -0.943119 -0.934038 -0.799083 -0.789320 -0.725818 -0.707127 -0.692931 -0.691881 -0.665954 -0.653453 -0.623165 -0.601853 -0.571119 -0.563373 -0.547805 -0.521904 -0.510179 -0.491097 -0.482504 -0.456183 -0.449741 -0.437094 -0.429676 -0.428468 -0.426579 -0.410450 -0.400234 -0.399453 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6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.13230 0.85945 0.93903 0.91066 1.33064 0.97220 1.13202 0.45681 0.17047 0.38743 1.13234 0.85935 0.94653 0.90087 1.11903 1.09059 1.21867 0.32842 0.26504 0.39621 1.13254 0.85915 0.97403 0.88210 1.34784 1.05245 0.96169 0.44899 0.21403 0.35477 1.13240 0.85929 0.95076 0.89462 1.10371 1.07328 1.23807 0.31842 0.26464 0.45147 1.13254 0.85915 0.97600 0.85838 1.14433 1.19685 1.03254 0.29436 0.39415 0.35969 1.17430 0.81382 0.74577 0.47717 0.88671 0.87934 0.85843 -0.02159 -0.02512 0.01527 1.17440 0.81385 0.75581 0.46394 0.90226 0.89841 0.79236 -0.08046 -0.16173 0.13185 1.17459 0.81370 0.78587 0.39451 0.92886 0.86311 0.68428 0.05941 0.05432 0.20310 1.17447 0.81382 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0.87680 0.22519 0.10266 0.14600 1.17437 0.81432 0.75189 0.67172 0.72733 0.92052 0.98044 0.07579 0.18118 0.20278 0.51468 0.22387 0.50712 0.21827 0.51382 0.21681 0.51007 0.21344 0.51476 0.23843 0.51145 0.21469 0.50983 0.21702 0.50702 0.22635 0.51406 0.25642 0.51355 0.27966 0.51147 0.26343 0.51248 0.23754 0.51149 0.26360 0.50949 0.24582 0.50960 0.24702 0.51302 0.25424 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 O O O O O C 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 -0.291023 -0.257049 -0.227586 -0.286647 -0.247974 0.195887 0.309320 0.038255 0.205931 -0.340206 -0.507579 -0.347185 -0.368038 0.359825 -0.393435 0.238736 -0.341978 -0.355174 0.171797 -0.518903 -0.536093 -0.500349 0.261441 0.274605 0.269369 0.276493 0.246812 0.273863 0.273148 0.266632 0.229521 0.206789 0.225102 0.249975 0.224919 0.244685 0.243378 0.232737 0.00000 -8.16423910e-01 2.00018942e+00 6.47149468e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0751 5.0840 1.6449 5.7322 -114.4273 -113.3927 -130.0817 4.7529 -11.3902 2.9206 4.8733 5.9079 -10.7811 4.7529 -11.3902 2.9206 -34.6291 33.0098 44.5529 -13.0489 121.4952 -0.6820 1.0354 4.0051 16.1434 -35.5227 -10094.1296 -2171.6960 -604.2353 71.7263 -643.7170 -305.6323 -156.2410 -263.8702 -203.5252 -1536.4124 -1861.8560 -454.0467 56.5623 -87.7159 -126.5154 0 -1032.2043029 7.73E-9 1.047E-5 3.6231589,4.3923547,-8.0155136,3.5336994,-8.4683676,2.1714062 C01 [X(C17H16O5)] -0.8164239 2.0001894 0.6471495 @ 0.000005069 0.000001476 -0.000005338 0.000015735 -0.000001478 0.000003943 0.000003997 -0.000029679 -0.000003971 -0.000008587 -0.000026619 0.000010925 -0.000018962 0.000005211 -0.000020202 0.000020418 0.000020166 0.000008635 -0.000012158 -0.000010602 0.000004607 0.000015926 0.000031501 -0.000005558 -0.000031264 0.000003854 -0.000007449 -0.000009460 -0.000002207 0.000002778 0.000006302 -0.000008510 -0.000003558 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0.000001557 284.1788999999998 AuxInfo=1/0/N:21,20,22,12,13,17,18,15,10,11,7,16,14,6,9,8,19,3,5,2,1,4/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:38OOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s3s6s7;s1s6;s6;s9;s7;s7;s2s11;s10s14;;s12s16;s13s16;s4s5s16;s1;s2;s4;s10;s11;s12;s13;s15;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000257898 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H16O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.1788999999998 0 1 AuxInfo=1/0/N:21,20,22,12,13,17,18,15,10,11,7,16,14,6,9,8,19,3,5,2,1,4/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:38OOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s3s6s7;s1s6;s6;s9;s7;s7;s2s11;s10s14;;s12s16;s13s16;s4s5s16;s1;s2;s4;s10;s11;s12;s13;s15;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4414.inp" -scrdir="/scratch/" chk=000257898-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000257898 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 16 16 16 16 16 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000181 0.000038 0.060549 0.016575 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.828086e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1647.4514915342 252 592 252 79 79 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 38 38 38 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 0 284.1788999999998 AuxInfo=1/0/N:21,20,22,12,13,17,18,15,10,11,7,16,14,6,9,8,19,3,5,2,1,4/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:38OOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s3s6s7;s1s6;s6;s9;s7;s7;s2s11;s10s14;;s12s16;s13s16;s4s5s16;s1;s2;s4;s10;s11;s12;s13;s15;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.785087 0.000000 2.940574 6.450426 0.000000 8.903614 10.325370 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1.418900 0.000000 6.953156 8.912603 5.057154 2.399424 2.443382 5.278049 2.837124 4.344267 6.539145 5.338598 7.589099 2.447979 2.447243 7.620634 6.592579 0.000000 6.179827 7.783600 4.824244 2.775363 3.713657 4.461639 2.456358 3.853810 5.656845 4.423506 6.576529 1.408969 2.829328 6.546766 5.565430 1.418349 0.000000 6.585095 8.984348 4.233253 3.704407 2.894608 5.021560 2.453564 3.815717 6.281414 5.286867 7.460744 2.828700 1.404632 7.626157 6.651755 1.420728 2.456626 0.000000 8.411904 10.236463 6.506178 1.399213 1.255859 6.748255 4.328882 5.835268 8.007449 6.716099 9.021718 3.830757 3.794586 8.986335 7.906694 1.492428 2.547825 2.497665 0.000000 1.480218 5.519861 3.096534 9.944116 10.030853 3.397726 5.064534 3.622775 2.451009 4.651957 3.263032 5.898409 5.870138 4.560318 5.139427 7.825087 7.242994 7.219082 9.295206 0.000000 6.120238 1.467456 7.449523 10.538163 11.616100 5.160240 7.341708 6.620509 4.900964 4.298500 3.723466 7.110630 8.605084 2.453263 2.891354 9.325250 8.186624 9.507478 10.549597 6.876899 0.000000 10.368316 11.718087 8.788040 1.481285 2.723638 8.704369 6.504753 7.997191 9.908505 8.495604 10.772552 5.665379 6.181590 10.597272 9.499222 3.760072 4.256423 4.927999 2.433973 11.403240 11.859828 0.000000 4.633600 4.645777 3.844318 6.308956 6.872379 2.172097 2.786625 2.725368 3.436573 1.095318 3.905243 2.798785 3.832857 3.423791 2.161308 4.639171 3.834514 4.635011 5.945270 5.495178 4.951908 7.714136 0.000000 2.632886 2.571328 5.085209 10.243456 10.973774 3.457269 5.953574 4.727900 2.170102 3.902808 1.093561 6.151956 7.213938 2.175353 3.444383 8.545101 7.517446 8.406766 9.977379 3.284304 4.035673 11.703114 4.998112 0.000000 4.433933 5.741071 3.991398 4.825443 5.849956 2.752939 2.181636 2.790921 3.751016 2.754110 4.513617 1.094561 3.444336 4.521975 3.748959 3.439456 2.172091 3.923043 4.716452 5.681602 6.293423 6.279860 2.636532 5.423614 0.000000 5.345078 8.269342 2.521031 5.832876 4.978740 4.105214 2.166397 2.679819 5.202864 4.726771 6.489681 3.434609 1.094624 6.880728 6.118600 3.448165 3.923507 2.182854 4.679090 5.605237 8.989000 7.105092 4.350462 7.361985 4.335559 0.000000 5.335489 2.793072 5.700560 8.218262 9.133341 3.458037 5.121627 4.695709 3.933820 2.168503 3.456906 4.895927 6.283976 2.197659 1.093235 6.915942 5.894238 7.081920 8.121705 6.208606 2.596326 9.552451 2.477077 4.359692 4.276951 6.745194 0.000000 6.810897 8.008713 5.787346 2.409824 4.017659 5.131882 3.451812 4.745376 6.240873 4.942620 7.013698 2.181617 3.922351 6.876898 5.904200 2.172570 1.093214 3.442253 2.763219 7.990300 8.304657 3.809566 4.377970 7.923175 2.514051 5.016496 6.121636 0.000000 7.461655 9.987076 4.915039 4.043111 2.553373 5.981811 3.454177 4.699044 7.226526 6.265523 8.438516 3.923165 2.184650 8.623136 7.636091 2.169206 3.438989 1.094729 2.669697 7.963989 10.499464 5.027765 5.579648 9.376138 5.017489 2.541985 8.041587 4.331624 0.000000 2.120119 6.012221 2.359200 9.589801 9.452953 3.288486 4.600665 3.165840 2.782550 4.546339 3.803084 5.643192 5.204336 4.927641 5.242367 7.352267 6.941635 6.587582 8.815101 1.103357 7.264325 11.034544 5.229343 4.065173 5.620457 4.787001 6.269578 7.794283 7.243870 0.000000 2.062731 6.373328 3.707218 10.400178 10.456084 4.290820 5.680329 4.345377 3.331030 5.608854 4.111937 6.488542 6.405754 5.479690 6.119575 8.318298 7.773453 7.705516 9.750041 1.100419 7.777368 11.832731 6.435685 3.955446 6.289199 6.115414 7.202963 8.503951 8.407389 1.810847 0.000000 2.138653 5.062821 3.930998 10.760114 10.904246 3.833600 5.843736 4.352997 2.719402 4.878929 3.068096 6.631467 6.703259 4.313235 5.091987 8.657482 8.015266 8.072542 10.143418 1.108049 6.431646 12.232896 5.801951 2.876664 6.324200 6.431352 6.112654 8.728391 8.832203 1.822600 1.808466 0.000000 6.427991 2.133938 7.391367 10.583854 11.509453 5.217429 7.315423 6.603134 5.137875 4.232932 4.098775 7.203792 8.475815 2.779701 2.880789 9.291008 8.260861 9.382978 10.508898 7.047351 1.106826 11.896917 4.751186 4.545857 6.512101 8.793763 2.387777 8.457335 10.318770 7.286454 8.027960 6.577569 0.000000 6.830791 2.048936 8.391563 11.560919 12.692127 6.135501 8.389470 7.615149 5.715885 5.362061 4.424403 8.149738 9.668188 3.325553 3.962148 10.392739 9.227424 10.586770 11.611269 7.522199 1.099425 12.868646 6.047196 4.495874 7.294960 10.033985 3.690358 9.307637 11.584495 7.999298 8.366351 6.971023 1.804619 0.000000 6.382539 2.133753 7.594654 9.868440 11.113587 5.210616 7.142960 6.626994 5.130477 4.220973 4.088656 6.707802 8.430244 2.776130 2.876873 8.864880 7.663052 9.203121 10.004497 7.322579 1.106821 11.139560 4.745031 4.518700 5.838790 8.939179 2.395888 7.654450 10.219210 7.694788 8.199936 7.021481 1.810966 1.804713 0.000000 10.677098 12.411565 9.036276 2.130986 2.705081 9.190049 6.871944 8.359061 10.351403 9.131906 11.301440 6.141244 6.424525 11.246008 10.207084 4.104118 4.757178 5.125321 2.724116 11.664656 12.650728 1.102973 8.400153 12.198481 6.812910 7.278384 10.348668 4.420031 5.084672 11.279739 12.007323 12.556241 12.713293 13.663440 11.962833 0.000000 10.916164 12.092716 9.152203 2.131406 2.706240 9.098234 6.877469 8.377664 10.378305 8.792763 11.231076 6.143015 6.437388 10.974961 9.791724 4.109687 4.760186 5.136816 2.727218 11.891251 12.151982 1.103025 7.918105 12.207798 6.818525 7.299175 9.765079 4.424016 5.099346 11.450098 12.383359 12.687923 12.095039 13.177385 11.446667 1.796570 0.000000 10.697312 11.759493 9.370890 2.057645 3.790449 9.047770 7.036673 8.488723 10.195926 8.761710 10.958656 6.025521 6.903404 10.719981 9.650143 4.456632 4.646390 5.744868 3.314752 11.826323 11.834839 1.098900 8.020758 11.861791 6.473511 7.887901 9.647022 3.960731 5.974782 11.544877 12.257481 12.625819 11.937075 12.801688 11.039121 1.816761 1.817096 0.000000 C17H16O5 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 0 284.1788999999998 AuxInfo=1/0/N:21,20,22,12,13,17,18,15,10,11,7,16,14,6,9,8,19,3,5,2,1,4/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:38OOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s3s6s7;s1s6;s6;s9;s7;s7;s2s11;s10s14;;s12s16;s13s16;s4s5s16;s1;s2;s4;s10;s11;s12;s13;s15;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5033277 0.1156594 0.0988883 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= 13530 NPrTT= 69888 LenC2= 10923 LenP2D= 34381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.41D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 242 242 242 242 242 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1031.86245068642 -1031.95671374403 -0.094263057604 -1032.00380386326 -0.047090119237 -1031.59545947552 0.408344387740 -1032.17689496304 -0.581435487520 -1032.20063688729 -0.023741924248 -1032.20378341030 -0.003146523011 -1032.20417123571 -0.000387825403 -1032.20421574339 -0.000044507687 -1032.20422282757 -0.000007084178 -1032.20427791695 -0.000055089379 -1032.20428077832 -0.000002861369 -1032.20427972152 0.000001056799 -1032.20428110993 -0.000001388407 -1032.20428113506 -0.000000025134 -1032.20428113575 -0.000000000688 -1032.20428113589 -0.000000000137 -1032.20428113589 0.000000000000 -1032.20428113589 0.000000000001 -1032.20428114 19 1.027308437036e+03 -5.706033314444e+03 1.999069104738e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212578 IEndB= 212578 NGot= 402653184 MDV= 402521003 LenX= 402521003 LenY= 402457058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652548 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 7.01D+02 1.26D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 2.44D+02 2.10D+00. 114 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 9.09D-01 7.68D-02. 114 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 4.87D-04 2.30D-03. 92 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 5.58D-08 2.39D-05. 13 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 4.53D-12 1.51D-07. 3 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 1.77D-15 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 564 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.579 9.718 219.474 11.908 8.680 123.443 531.096 31.940 458.856 49.795 41.405 232.683 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4043.400S 2018-02-22T16:42:16.000+01:00 -18.81301 -18.80890 -18.77180 -18.76419 -18.75388 -10.03398 -9.99261 -9.98383 -9.97400 -9.96331 -9.95501 -9.93851 -9.93178 -9.93117 -9.92742 -9.92502 -9.92464 -9.92328 -9.92245 -9.92064 -9.91995 -9.91297 -1.01242 -0.98505 -0.95379 -0.94312 -0.93404 -0.79908 -0.78932 -0.72581 -0.70712 -0.69293 -0.69188 -0.66595 -0.65345 -0.62316 -0.60185 -0.57112 -0.56337 -0.54780 -0.52190 -0.51017 -0.49109 -0.48250 -0.45618 -0.44974 -0.43709 -0.42967 -0.42847 -0.42658 -0.41045 -0.40023 -0.39945 -0.39753 -0.39678 -0.39055 -0.38838 -0.38149 -0.37126 -0.36905 -0.35876 -0.35327 -0.35041 -0.34449 -0.33475 -0.31992 -0.31751 -0.30596 -0.30096 -0.29335 -0.27931 -0.26302 -0.24433 -0.24328 -0.23413 -0.22936 -0.21434 -0.21211 -0.20239 -0.11346 -0.07150 -0.05621 -0.04625 -0.02623 0.01906 0.02984 0.03783 0.05433 0.07927 0.08258 0.08960 0.09183 0.09560 0.10745 0.12100 0.13629 0.13909 0.14410 0.14898 0.15181 0.15352 0.15499 0.15774 0.16691 0.16886 0.17098 0.17617 0.18250 0.19052 0.19122 0.19663 0.20861 0.21175 0.21961 0.22089 0.22573 0.22929 0.23648 0.24376 0.24731 0.25426 0.26083 0.26482 0.27172 0.27729 0.28654 0.28870 0.29386 0.29860 0.30767 0.31181 0.31649 0.31859 0.32485 0.32951 0.34560 0.35094 0.35221 0.35957 0.36458 0.36891 0.37341 0.38112 0.38434 0.38586 0.39244 0.40116 0.41109 0.41269 0.41831 0.42588 0.43565 0.43832 0.44399 0.44825 0.46226 0.46311 0.47275 0.48299 0.50191 0.51845 0.52410 0.53310 0.54573 0.56266 0.57113 0.58473 0.60232 0.61696 0.62000 0.62586 0.64564 0.65721 0.66294 0.69134 0.70387 0.70907 0.71777 0.73347 0.75258 0.76558 0.77656 0.79051 0.81856 0.81982 0.83999 0.84432 0.85413 0.85870 0.86670 0.87801 0.89910 0.91062 0.92852 0.92991 0.93837 0.96261 0.97405 0.98129 0.99854 1.00882 1.01549 1.02929 1.03882 1.03952 1.05024 1.06171 1.07468 1.08917 1.09549 1.09831 1.10436 1.12193 1.15201 1.16996 1.18812 1.20397 1.21727 1.22489 1.25787 1.28166 1.34227 1.38625 1.45733 1.47754 1.65471 1.65601 1.73543 1.73738 1.79376 22.24308 22.38029 22.48127 22.49912 22.50230 22.52091 22.53807 22.56180 22.56543 22.57425 22.63052 22.65294 22.67959 22.70579 22.72887 22.77116 22.77752 41.50276 41.53525 41.54285 41.54928 41.58018 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 O O O O O C 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 -0.291018 -0.257047 -0.227575 -0.286654 -0.247999 0.195806 0.309431 0.038161 0.205896 -0.340262 -0.507418 -0.347252 -0.368068 0.359888 -0.393390 0.238939 -0.342096 -0.355224 0.171778 -0.518893 -0.536016 -0.500332 0.261463 0.274557 0.269381 0.276497 0.246757 0.273909 0.273140 0.266626 0.229521 0.206778 0.225074 0.249966 0.224892 0.244682 0.243372 0.232729 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O C C C C C C C C C C C C C C C C C -0.291018 -0.257047 -0.227575 -0.286654 -0.247999 0.195806 0.309431 0.038161 0.205896 -0.078798 -0.232861 -0.077871 -0.091570 0.359888 -0.146633 0.238939 -0.068187 -0.082084 0.171778 0.184032 0.163916 0.220451 0.00000 5.91198427e-01 2.16191591e+00 -2.51767258e-01 3.24578774e+02 9.71750397e+00 2.19473518e+02 1.19081448e+01 8.68046788e+00 1.23442960e+02 -4.8384 -2.6754 -0.0009 0.0006 0.0008 2.9682 27.5900 32.4632 37.3846 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.5364 32.4447 37.3795 60.0683 74.6803 84.2080 95.3787 99.9932 112.5317 129.3650 154.2445 161.3135 166.6562 178.6678 200.8462 219.8750 237.1057 254.9331 287.5388 297.6651 306.2619 332.9499 347.1212 406.7587 427.5974 446.1723 458.5846 489.8243 511.2231 529.6908 550.9971 607.8518 629.3597 647.3145 668.1008 694.7899 696.7507 706.2118 758.2219 772.5245 786.0128 814.5998 849.4743 870.6715 880.2677 886.5423 913.3892 921.0823 951.4390 966.3684 997.8227 1002.4545 1007.5301 1013.8910 1068.8523 1102.8025 1111.0064 1113.0309 1114.4771 1116.8712 1140.6102 1148.9127 1153.0417 1154.9606 1178.3754 1187.7623 1231.6556 1248.9815 1267.2581 1281.6102 1303.6415 1364.6894 1378.1742 1404.0687 1407.7843 1423.9695 1430.3166 1441.3738 1451.4822 1452.9768 1463.3072 1466.9884 1470.7730 1481.6284 1483.6031 1491.1617 1532.6922 1558.0084 1575.8397 1611.2359 1615.2723 1625.0273 2965.8202 2966.1149 3004.2878 3057.0364 3075.9552 3105.7776 3125.8910 3130.9578 3140.8889 3149.4472 3151.4903 3152.1135 3169.8708 3171.1820 3174.5203 3179.8623 5.0137 5.2236 5.2195 4.7901 3.1370 3.3574 1.8189 1.8991 3.5952 4.8356 3.9440 3.7958 1.4835 2.5451 2.5523 1.6482 4.0673 5.5396 4.4954 5.1274 5.3050 5.8662 5.4731 2.9287 4.9499 5.7164 4.4866 4.3208 6.0525 4.9355 5.5026 5.6030 7.0856 3.8416 5.3682 5.4018 4.7380 4.5454 3.5847 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