Gaussian 09 GINC-KIMIK2078 CBGUSER 000288205 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 226.1692999999999 0 1 AuxInfo=1/0/N:15,16,12,11,13,9,8,10,14,17,7,18,6,5,4,2,3,1/E:(1,2)/CRV:9.3,10.3,11.3,12.3,16.2,18.1/rA:41O1N2NNCCC3CCCCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s5s6;s5;s6;s5;s8s9;s5;s10;s7;s6;s6;s2s13s14;s1s3s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1641.inp" -scrdir="/scratch/" chk=000288205.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000288205 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 14 14 14 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 14.0030740 14.0030740 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 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 2 2 2 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 (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 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 18 3 17 18 39 18 40 41 7 8 10 12 7 9 15 16 14 11 19 20 11 21 22 13 23 24 25 26 27 28 29 17 30 31 17 32 33 34 35 36 37 38 1.2092 1.3816 1.3082 1.4402 1.0307 1.4266 1.016 1.0086 1.5279 1.5489 1.5555 1.541 1.5322 1.5498 1.5445 1.5425 1.3449 1.5286 1.1081 1.1056 1.528 1.106 1.1081 1.5299 1.1053 1.1085 1.1068 1.1068 1.0957 1.0932 1.1004 1.5092 1.1118 1.1081 1.4731 1.0976 1.0945 1.0968 1.0955 1.0957 1.0938 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 18 18 18 40 7 7 7 8 8 10 7 7 7 9 9 15 5 5 6 5 5 5 11 11 19 6 6 6 11 11 21 5 5 5 13 13 23 8 8 8 9 9 25 5 5 5 27 27 28 10 10 10 17 17 30 7 7 17 6 6 6 33 33 34 6 6 6 36 36 37 2 2 13 1 1 3 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 17 18 39 39 40 41 41 8 10 12 10 12 12 9 15 16 15 16 16 6 14 14 11 19 20 19 20 20 11 21 22 21 22 22 13 23 24 23 24 24 9 25 26 25 26 26 27 28 29 28 29 29 17 30 31 30 31 31 17 32 32 33 34 35 34 35 35 36 37 38 37 38 38 13 14 14 3 4 4 121.0228 114.5717 119.3546 117.4572 114.5295 120.1527 112.6243 112.3626 109.6762 108.3887 106.6485 109.9676 109.7777 111.9199 111.4004 107.7029 106.7431 110.4091 108.6411 119.1093 120.4575 120.2775 112.3245 109.5688 109.6637 109.1111 110.0849 105.8807 112.9974 109.3838 109.1634 110.0045 109.3197 105.7096 112.6327 109.7618 109.1236 109.7695 109.1113 106.2345 109.8121 110.5809 110.0199 110.5514 110.0199 105.7905 111.3702 111.7065 110.8707 107.9429 106.9505 107.7937 111.1263 110.2138 109.3059 108.6266 111.454 105.9865 124.4239 121.6194 113.9564 111.3401 111.8406 111.5829 106.8909 107.7008 107.2306 111.1922 111.4501 111.2841 107.5748 107.3524 107.7899 127.0238 115.0882 117.8785 126.8592 121.0794 112.0613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 17 17 3 3 2 2 39 39 40 40 41 41 8 8 10 10 12 12 7 7 7 10 10 10 12 12 12 7 7 7 8 8 8 12 12 12 7 7 7 8 8 8 10 10 10 9 9 15 15 16 16 7 7 7 15 15 15 16 16 16 7 7 7 9 9 9 16 16 16 7 7 7 9 9 9 15 15 15 5 5 6 6 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 10 10 30 30 31 31 7 7 32 32 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 3 3 17 17 18 18 18 18 18 18 18 18 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 18 39 13 14 1 4 1 4 1 3 1 3 6 14 6 14 6 14 11 19 20 11 19 20 11 19 20 13 23 24 13 23 24 13 23 24 27 28 29 27 28 29 27 28 29 5 14 5 14 5 14 11 21 22 11 21 22 11 21 22 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 17 32 17 32 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 8 25 26 17 30 31 17 30 31 17 30 31 2 14 2 14 2 14 2 13 2 13 -168.5896 -21.5706 2.8612 -175.9842 -4.4516 175.4331 -152.1282 27.7565 -11.9064 168.2013 -150.8547 29.253 -38.4366 146.0851 -156.869 27.6527 83.292 -92.1863 48.3251 -73.1141 171.0742 168.5265 47.0874 -68.7244 -72.4994 166.0615 50.2497 -53.0236 -175.6513 68.3092 -174.9392 62.4331 -53.6064 65.9631 -56.6647 -172.7042 57.6187 178.4045 -61.3445 -179.1947 -58.4089 61.8421 -62.1568 58.629 178.88 37.8087 -146.7047 157.23 -27.2833 -83.7268 91.7599 -47.4809 -170.3887 74.3883 -169.6071 67.4851 -47.7379 72.4831 -50.4247 -165.6477 -176.996 63.4893 -56.6255 -54.5433 -174.0579 65.8273 64.5219 -54.9928 -175.1076 -59.3958 -179.4149 60.2302 178.1327 58.1137 -62.2413 61.3948 -58.6242 -178.9792 -1.9603 177.8306 -177.3856 2.4053 -59.3546 62.9111 179.4101 62.3459 -175.3884 -58.8894 178.1341 -59.6001 56.8988 59.223 -63.0603 -179.5417 -178.2148 59.5019 -56.9795 -62.5583 175.1584 58.6769 52.5546 -67.9201 175.9786 175.1781 54.7034 -61.3979 -68.7851 170.7402 54.6389 155.1282 -26.0547 -83.4636 95.3535 32.9423 -148.2406 179.6766 0.7194 -0.1285 -179.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 59787 LenC2= 10702 LenP2D= 34784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 8.13D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00191 0.00247 0.00293 0.00314 0.00436 0.00581 0.00638 0.01008 0.01106 0.01253 0.01338 0.01448 0.01550 0.01565 0.02063 0.02355 0.02699 0.03242 0.03821 0.04054 0.04195 0.04281 0.04350 0.04785 0.04809 0.04919 0.05196 0.05268 0.05312 0.05457 0.05498 0.05557 0.05586 0.05628 0.05797 0.05969 0.06545 0.06885 0.07347 0.07804 0.07901 0.08217 0.08442 0.08500 0.08514 0.09065 0.09148 0.11446 0.11855 0.13197 0.14352 0.15251 0.15595 0.15809 0.15925 0.16000 0.16001 0.16002 0.16007 0.16010 0.16040 0.16123 0.16202 0.16347 0.16361 0.17107 0.19066 0.20416 0.22000 0.23782 0.24658 0.24962 0.25445 0.25854 0.26372 0.27696 0.27755 0.28234 0.28371 0.28502 0.28837 0.29210 0.29901 0.31138 0.31466 0.32427 0.32668 0.32784 0.32803 0.32810 0.32857 0.32968 0.33008 0.33042 0.33103 0.33116 0.33713 0.34074 0.34157 0.34187 0.34237 0.34283 0.34351 0.34421 0.34821 0.34904 0.35453 0.39974 0.41819 0.42831 0.45416 0.46837 0.50680 0.55828 0.65618 0.92027 RFO step: Lambda=-5.94139618D-08. 1 2 3 0.00083640 0.00000125 0.00000000 0.00000530 0.00000518 0.00000518 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 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 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.37336 2.61658 2.51500 2.67758 1.94366 2.64643 1.92102 1.92359 2.92672 2.94788 2.94497 2.95319 2.92683 2.95285 2.93772 2.95727 2.59626 2.91039 2.09778 2.09546 2.91157 2.09442 2.09779 2.91625 2.09406 2.09329 2.09283 2.09244 2.08674 2.09295 2.08419 2.87917 2.09840 2.09965 2.76084 2.06819 2.09081 2.08734 2.08799 2.08773 2.09177 2.08449 2.05709 2.08584 2.11679 2.08056 2.03061 2.17504 2.07720 1.94912 1.89937 1.93276 1.87132 1.90788 1.90183 1.93415 1.95530 1.91668 1.87456 1.91138 1.87003 2.10247 2.07722 2.10158 1.98142 1.89810 1.89616 1.88764 1.93330 1.86327 1.98710 1.89079 1.89534 1.92906 1.89406 1.86328 1.98587 1.90397 1.89063 1.91588 1.89222 1.87174 1.91535 1.93245 1.91460 1.92951 1.91597 1.85515 1.94622 1.91810 1.95210 1.89364 1.87381 1.87752 1.92608 1.92788 1.89607 1.91778 1.93541 1.85954 2.18355 2.11213 1.98700 1.90892 1.96026 1.94384 1.87102 1.88842 1.88864 1.92672 1.91351 1.96882 1.88946 1.88265 1.88044 2.19388 2.01668 2.07252 2.18065 2.14240 1.96013 -3.12166 0.01989 0.01828 -3.10744 0.02485 -3.11826 -3.11670 0.02337 0.00390 -3.13622 -3.10951 0.03356 -0.64650 2.56125 -2.70893 0.49882 1.48415 -1.59128 0.81052 -1.29162 2.96975 2.88965 0.78752 -1.23430 -1.33438 2.84667 0.82485 -0.96251 -3.10812 1.14304 -3.07339 1.06418 -0.96784 1.14671 -0.99891 -3.03093 0.87082 2.97137 -1.22769 3.02542 -1.15721 0.92691 -1.21781 0.88274 2.96686 0.65096 -2.55772 2.74429 -0.46439 -1.46306 1.61145 -0.82833 -2.98199 1.28373 -2.96926 1.16027 -0.85720 1.28881 -0.86484 -2.88232 -2.99970 1.20840 -0.91323 -0.87190 -2.94699 1.21457 1.18033 -0.89476 -3.01639 -0.97335 -3.05339 1.13426 -3.10100 1.10214 -0.99339 1.15419 -0.92585 -3.02138 0.01302 3.11836 -3.06245 0.04289 -1.01552 1.11924 -3.12187 1.09252 -3.05590 -1.01384 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0.00003 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00004 -0.00003 0.00000 0.00002 -0.00002 -0.00004 -0.00008 0.00006 0.00001 0.00004 0.00002 0.00002 0.00003 -0.00005 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00004 -0.00003 0.00004 0.00001 0.00000 0.00002 0.00007 -0.00004 -0.00004 -0.00008 -0.00015 0.00023 -0.00104 -0.00011 -0.00018 -0.00013 -0.00130 -0.00092 -0.00221 -0.00183 0.00013 -0.00024 -0.00278 -0.00314 0.00000 -0.00018 0.00003 -0.00015 -0.00009 -0.00027 0.00002 0.00003 0.00004 0.00000 0.00000 0.00001 0.00003 0.00003 0.00004 0.00002 0.00002 0.00002 0.00007 0.00006 0.00006 0.00013 0.00013 0.00013 -0.00034 -0.00033 -0.00039 -0.00040 -0.00039 -0.00045 -0.00042 -0.00041 -0.00047 0.00001 0.00019 0.00001 0.00019 -0.00003 0.00015 -0.00003 -0.00005 -0.00005 -0.00001 -0.00003 -0.00004 0.00000 -0.00002 -0.00003 -0.00004 -0.00005 -0.00006 -0.00005 -0.00006 -0.00007 -0.00002 -0.00003 -0.00004 -0.00030 -0.00027 -0.00030 -0.00032 -0.00028 -0.00031 -0.00033 -0.00030 -0.00033 -0.00001 0.00019 -0.00019 0.00001 -0.00005 -0.00004 -0.00003 -0.00005 -0.00004 -0.00003 -0.00004 -0.00003 -0.00002 0.00004 0.00001 0.00001 0.00006 0.00003 0.00003 0.00006 0.00003 0.00003 0.00025 0.00033 0.00031 0.00023 0.00031 0.00029 0.00026 0.00033 0.00032 -0.00035 -0.00040 -0.00047 -0.00053 -0.00042 -0.00047 0.00026 0.00031 0.00007 0.00012 2.37331 2.61647 2.51496 2.67770 1.94369 2.64632 1.92099 1.92357 2.92678 2.94787 2.94501 2.95320 2.92685 2.95285 2.93768 2.95727 2.59626 2.91039 2.09779 2.09547 2.91156 2.09443 2.09779 2.91625 2.09406 2.09329 2.09284 2.09244 2.08675 2.09297 2.08421 2.87922 2.09837 2.09965 2.76086 2.06819 2.09082 2.08734 2.08802 2.08775 2.09178 2.08450 2.05715 2.08578 2.11665 2.08075 2.03044 2.17537 2.07711 1.94909 1.89937 1.93282 1.87131 1.90780 1.90190 1.93414 1.95528 1.91669 1.87458 1.91142 1.87000 2.10247 2.07724 2.10157 1.98144 1.89810 1.89614 1.88764 1.93331 1.86328 1.98710 1.89080 1.89533 1.92907 1.89404 1.86328 1.98585 1.90396 1.89063 1.91590 1.89222 1.87174 1.91533 1.93248 1.91459 1.92951 1.91597 1.85515 1.94627 1.91806 1.95207 1.89364 1.87383 1.87750 1.92604 1.92780 1.89613 1.91779 1.93545 1.85956 2.18357 2.11216 1.98696 1.90891 1.96028 1.94386 1.87103 1.88840 1.88863 1.92668 1.91348 1.96886 1.88947 1.88265 1.88045 2.19395 2.01664 2.07249 2.18057 2.14224 1.96037 -3.12270 0.01978 0.01809 -3.10757 0.02355 -3.11918 -3.11891 0.02154 0.00403 -3.13646 -3.11229 0.03042 -0.64650 2.56107 -2.70890 0.49868 1.48407 -1.59155 0.81055 -1.29159 2.96979 2.88965 0.78752 -1.23429 -1.33435 2.84671 0.82490 -0.96248 -3.10811 1.14306 -3.07332 1.06424 -0.96778 1.14684 -0.99878 -3.03080 0.87047 2.97104 -1.22809 3.02502 -1.15760 0.92646 -1.21823 0.88233 2.96639 0.65097 -2.55753 2.74430 -0.46420 -1.46309 1.61160 -0.82836 -2.98204 1.28367 -2.96927 1.16024 -0.85724 1.28881 -0.86487 -2.88235 -2.99974 1.20836 -0.91329 -0.87195 -2.94704 1.21450 1.18031 -0.89478 -3.01642 -0.97365 -3.05366 1.13397 -3.10132 1.10186 -0.99370 1.15386 -0.92615 -3.02171 0.01301 3.11855 -3.06264 0.04290 -1.01557 1.11921 -3.12190 1.09247 -3.05595 -1.01387 3.12878 -1.01964 1.02244 1.03037 -1.10616 3.13587 -3.12009 1.02656 -1.01459 -1.08238 3.06427 1.02312 0.89346 -1.23064 3.01882 3.03253 0.90843 -1.12530 -1.21119 2.94790 0.91417 2.80147 -0.35651 -1.35170 1.77350 0.69953 -2.45845 3.03142 -0.09543 -0.07640 3.07994 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000012 0.009509 0.000837 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.253890e-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 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 18 3 17 18 39 18 40 41 7 8 10 12 7 9 15 16 14 11 19 20 11 21 22 13 23 24 25 26 27 28 29 17 30 31 17 32 33 34 35 36 37 38 1.2559 1.3846 1.3309 1.4169 1.0285 1.4004 1.0166 1.0179 1.5488 1.56 1.5584 1.5628 1.5488 1.5626 1.5546 1.5649 1.3739 1.5401 1.1101 1.1089 1.5407 1.1083 1.1101 1.5432 1.1081 1.1077 1.1075 1.1073 1.1043 1.1075 1.1029 1.5236 1.1104 1.1111 1.461 1.0944 1.1064 1.1046 1.1049 1.1048 1.1069 1.1031 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 2 2 18 18 18 40 7 7 7 8 8 10 7 7 7 9 9 15 5 5 6 5 5 5 11 11 19 6 6 6 11 11 21 5 5 5 13 13 23 8 8 8 9 9 25 5 5 5 27 27 28 10 10 10 17 17 30 7 7 17 6 6 6 33 33 34 6 6 6 36 36 37 2 2 13 1 1 3 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 17 18 39 39 40 41 41 8 10 12 10 12 12 9 15 16 15 16 16 6 14 14 11 19 20 19 20 20 11 21 22 21 22 22 13 23 24 23 24 24 9 25 26 25 26 26 27 28 29 28 29 29 17 30 31 30 31 31 17 32 32 33 34 35 34 35 35 36 37 38 37 38 38 13 14 14 3 4 4 117.8626 119.5098 121.2831 119.2071 116.3453 124.6207 119.0148 111.6763 108.826 110.7391 107.2189 109.3135 108.9669 110.8185 112.0304 109.8177 107.4046 109.5142 107.1447 120.4629 119.0159 120.4116 113.527 108.7534 108.6421 108.1539 110.77 106.7575 113.8526 108.334 108.5951 110.527 108.5214 106.7581 113.7821 109.0896 108.3252 109.7716 108.416 107.2426 109.7415 110.721 109.6987 110.5527 109.7771 106.2922 111.5099 109.899 111.8471 108.4974 107.3612 107.5737 110.3565 110.4596 108.6366 109.8807 110.8911 106.5438 125.1083 121.0159 113.847 109.3733 112.3148 111.374 107.2017 108.1983 108.2109 110.3927 109.6358 112.805 108.2581 107.8677 107.7411 125.7 115.5471 118.7469 124.9422 122.7503 112.3074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 17 17 3 3 2 2 39 39 40 40 41 41 8 8 10 10 12 12 7 7 7 10 10 10 12 12 12 7 7 7 8 8 8 12 12 12 7 7 7 8 8 8 10 10 10 9 9 15 15 16 16 7 7 7 15 15 15 16 16 16 7 7 7 9 9 9 16 16 16 7 7 7 9 9 9 15 15 15 5 5 6 6 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 10 10 30 30 31 31 7 7 32 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 3 3 17 17 18 18 18 18 18 18 18 18 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 39 13 14 1 4 1 4 1 3 1 3 6 14 6 14 6 14 11 19 20 11 19 20 11 19 20 13 23 24 13 23 24 13 23 24 27 28 29 27 28 29 27 28 29 5 14 5 14 5 14 11 21 22 11 21 22 11 21 22 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 17 32 17 32 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 8 25 26 17 30 31 17 30 31 17 30 31 2 14 2 14 2 14 2 13 2 -178.8581 1.1394 1.0472 -178.0431 1.4237 -178.6632 -178.5739 1.3393 0.2233 -179.6921 -178.1619 1.9227 -37.0416 146.7489 -155.21 28.5806 85.0358 -91.1736 46.4394 -74.0041 170.1542 165.565 45.1215 -70.7202 -76.4541 163.1023 47.2607 -55.1477 -178.0823 65.4913 -176.0923 60.9731 -55.4533 65.7015 -57.2331 -173.6595 49.8941 170.247 -70.3417 173.344 -66.3031 53.1082 -69.7755 50.5774 169.9887 37.2972 -146.5465 157.2361 -26.6077 -83.8271 92.3292 -47.4597 -170.8552 73.5521 -170.126 66.4785 -49.1142 73.8436 -49.5519 -165.1446 -171.8701 69.2363 -52.324 -49.9563 -168.8499 69.5897 67.6278 -51.2658 -172.8261 -55.7686 -174.9464 64.9886 -177.6742 63.148 -56.917 66.1305 -53.0474 -173.1123 0.7457 178.6687 -175.4657 2.4573 -58.185 64.128 -178.8702 62.5966 -175.0904 -58.0886 179.2681 -58.4189 58.5829 59.034 -63.379 179.6717 -178.7712 58.8159 -58.1334 -62.0189 175.5681 58.6189 51.177 -70.5291 172.9478 173.7375 52.0315 -64.4916 -69.4111 168.8828 52.3597 160.5323 -20.4038 -77.4198 101.6441 40.1044 -140.8317 173.6724 -5.485 -4.3815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.1692999999999 AuxInfo=1/0/N:15,16,12,11,13,9,8,10,14,17,7,18,6,5,4,2,3,1/E:(1,2)/CRV:9.3,10.3,11.3,12.3,16.2,18.1/rA:41O1N2NNCCC3CCCCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s5s6;s5;s6;s5;s8s9;s5;s10;s7;s6;s6;s2s13s14;s1s3s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.756573 0.000000 2.371813 1.381613 0.000000 2.297442 3.625477 2.377546 0.000000 6.992032 4.254771 5.189629 7.524855 0.000000 7.209452 4.836713 6.144758 8.459794 2.638212 0.000000 6.205531 3.610607 4.822182 7.177870 1.527942 1.532226 0.000000 8.299943 5.623972 6.565015 8.852980 1.548911 3.005764 2.556285 0.000000 8.477753 6.054839 7.306674 9.622862 2.993689 1.549756 2.553893 2.500947 0.000000 6.370719 3.734364 4.356652 6.539273 1.555489 3.920103 2.520842 2.489820 4.296568 0.000000 9.102484 6.477722 7.580070 9.925228 2.556256 2.566496 2.947536 1.528594 1.528012 3.870711 0.000000 7.555421 4.827369 5.630013 7.933940 1.540993 3.329826 2.488937 2.530604 3.820609 2.533053 3.149388 0.000000 5.100731 2.523283 2.929739 5.127593 2.567451 4.478849 2.947657 3.881847 5.275280 1.529926 5.097957 3.087789 0.000000 4.871411 2.348538 3.650805 5.966418 2.495320 2.496878 1.344894 3.739824 3.739666 2.820047 4.282900 3.298328 2.554737 0.000000 6.847232 4.914847 6.292288 8.440297 3.930756 1.544536 2.541723 4.308739 2.483238 4.930198 3.869808 4.758160 5.262336 2.853514 0.000000 7.789024 5.452805 6.708397 9.017548 3.323460 1.542490 2.482811 3.837950 2.539339 4.747598 3.170420 3.293804 5.123197 3.285112 2.507570 0.000000 4.055629 1.308239 2.341669 4.705477 2.954220 3.891418 2.493696 4.342168 4.993753 2.506552 5.254007 3.611461 1.509207 1.473058 4.301772 4.574359 0.000000 1.209174 2.374420 1.440199 1.426591 6.521864 7.174684 5.980641 7.865225 8.389570 5.720103 8.817524 7.008612 4.345758 4.707118 7.065247 7.747673 3.591486 0.000000 8.201877 5.659933 6.578305 8.773374 2.185557 3.388220 2.913173 1.108073 2.751412 2.605509 2.161834 3.479572 4.045270 3.916420 4.398095 4.530477 4.451816 7.801449 0.000000 9.002996 6.297780 7.089242 9.320912 2.184949 4.025918 3.499816 1.105611 3.466269 2.789207 2.172495 2.691080 4.230539 4.616094 5.390969 4.645213 4.996032 8.450399 1.766540 0.000000 9.284965 6.953316 8.247020 10.556069 4.012028 2.182358 3.496798 3.466110 1.105984 5.379309 2.171237 4.622874 6.317799 4.616064 2.769892 2.698572 5.954726 9.280241 3.750699 4.315038 0.000000 8.386685 6.097182 7.331988 9.563541 3.385616 2.181040 2.914259 2.756205 1.108057 4.389371 2.164004 4.522077 5.417789 3.919097 2.600602 3.482315 5.101396 8.340057 2.541301 3.754885 1.764831 0.000000 7.194547 4.626139 5.032556 7.070677 2.191756 4.780534 3.479640 2.736129 4.957409 1.105284 4.213269 2.744543 2.169388 3.888282 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13245 0.85924 0.97605 0.82045 1.30515 1.06190 1.04548 0.42969 0.20430 0.36496 1.15985 0.83008 0.89678 0.79177 0.86051 1.14362 0.87926 -0.05871 0.22908 0.27606 1.15926 0.83106 0.83679 0.72944 0.91528 0.96193 1.19429 0.12777 0.14953 0.48474 1.15921 0.83122 0.83121 0.74305 0.95065 1.00483 1.16621 0.20783 0.22382 0.51373 1.17432 0.81386 0.71953 0.55652 0.87172 0.86356 0.85855 -0.01307 -0.01672 -0.05991 1.17433 0.81390 0.72260 0.53048 0.86609 0.86511 0.85720 0.05612 -0.03165 -0.02419 1.17441 0.81373 0.74965 0.42211 0.93101 0.89216 0.74822 -0.14026 -0.27251 0.21579 1.17429 0.81412 0.72186 0.64712 0.86576 0.90085 0.89724 0.06955 0.18787 0.19162 1.17430 0.81414 0.72220 0.64334 0.88443 0.87845 0.89886 0.14926 0.09426 0.18359 1.17429 0.81412 0.72130 0.65710 0.85281 0.90694 0.90048 0.04157 0.21751 0.19419 1.17425 0.81419 0.71978 0.64090 0.88924 0.86809 0.91574 0.15480 0.07301 0.21897 1.17422 0.81417 0.72388 0.71291 0.92845 0.92076 0.87344 0.24133 0.23869 0.15208 1.17420 0.81414 0.71862 0.65975 0.89707 0.88132 0.91661 0.17107 0.12139 0.21637 1.17432 0.81383 0.74137 0.63738 0.92092 0.93728 0.78336 0.10522 0.18892 0.24891 1.17423 0.81420 0.72568 0.71312 0.92417 0.87816 0.91690 0.21490 0.17223 0.23357 1.17424 0.81418 0.72558 0.70113 0.92333 0.92500 0.86898 0.23338 0.22763 0.14419 1.17435 0.81397 0.76364 0.35773 0.89142 0.90041 0.78855 -0.05884 0.03663 0.20165 1.17450 0.81450 0.79973 0.12821 0.84776 0.86737 0.77827 0.12508 0.06067 0.15500 0.51481 0.28047 0.51643 0.27611 0.51594 0.27990 0.51446 0.28065 0.51536 0.27716 0.51316 0.26520 0.51653 0.27547 0.51487 0.27507 0.51621 0.25268 0.51705 0.26118 0.51711 0.26802 0.50847 0.24885 0.51500 0.28139 0.51220 0.23155 0.51580 0.26619 0.51661 0.26675 0.51450 0.25583 0.51432 0.25502 0.51632 0.26526 0.51944 0.27091 0.49528 0.22999 0.49378 0.18096 0.50307 0.20641 -1.2017 -5.3032 -0.9501 5.5201 -96.0129 -111.6262 -110.8212 -19.6322 -7.1052 0.1406 10.1405 -5.4727 -4.6678 -19.6322 -7.1052 0.1406 164.8298 -5.9280 12.3456 -8.9466 -68.9041 -41.2850 12.1203 3.4991 -0.4945 2.9897 -5075.2012 -1423.7298 -498.4270 -399.4323 -234.2926 -159.8882 -3.3976 50.7341 -0.6231 -1353.9017 -1140.9051 -322.3908 20.8405 8.4613 -25.0927 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 0 226.1692999999999 AuxInfo=1/0/N:15,16,12,11,13,9,8,10,14,17,7,18,6,5,4,2,3,1/E:(1,2)/CRV:9.3,10.3,11.3,12.3,16.2,18.1/rA:41O1N2NNCCC3CCCCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s5s6;s5;s6;s5;s8s9;s5;s10;s7;s6;s6;s2s13s14;s1s3s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.823873 0.000000 2.371386 1.384632 0.000000 2.332712 3.629312 2.339921 0.000000 7.113412 4.290895 5.164133 7.425069 0.000000 7.421496 4.885216 6.171156 8.492528 2.688803 0.000000 6.385192 3.656337 4.832159 7.170771 1.548754 1.548810 0.000000 8.512122 5.697130 6.575795 8.820696 1.559951 3.043556 2.572319 0.000000 8.748471 6.121866 7.337621 9.675357 3.026812 1.562581 2.561397 2.519692 0.000000 6.495009 3.776090 4.331587 6.449466 1.558412 3.947309 2.526856 2.510257 4.307437 0.000000 9.326549 6.550513 7.602385 9.914195 2.592963 2.600513 2.968026 1.540112 1.540737 3.902548 0.000000 7.533570 4.827188 5.553057 7.681966 1.562759 3.452160 2.560272 2.547198 3.919142 2.540472 3.230816 0.000000 5.125934 2.541475 2.867190 4.961672 2.598038 4.542102 2.993696 3.923758 5.322630 1.543213 5.159737 3.112832 0.000000 5.026562 2.362783 3.641847 5.963990 2.519999 2.537848 1.373884 3.774856 3.776612 2.809726 4.331022 3.363963 2.568435 0.000000 7.155353 4.984161 6.355767 8.582944 3.989510 1.554574 2.573284 4.362610 2.512282 4.956739 3.915446 4.885268 5.323730 2.901979 0.000000 7.917937 5.515512 6.761205 9.010369 3.425285 1.564919 2.547789 3.902715 2.554271 4.844350 3.215582 3.488365 5.261393 3.378290 2.509974 0.000000 4.150693 1.330883 2.326137 4.663872 2.969669 3.922279 2.516107 4.381230 5.026769 2.517664 5.298801 3.621109 1.523591 1.460976 4.343761 4.651303 0.000000 1.255928 2.420251 1.416916 1.400429 6.537663 7.293295 6.066169 7.950488 8.537791 5.737576 8.920037 6.898069 4.283277 4.781955 7.272508 7.826426 3.622249 0.000000 8.500404 5.755684 6.612510 8.820628 2.186145 3.414413 2.921837 1.110099 2.756526 2.601595 2.160934 3.488496 4.067970 3.941688 4.443969 4.582837 4.494361 7.955161 0.000000 9.161745 6.354314 7.075251 9.224049 2.183783 4.065020 3.512501 1.108870 3.493683 2.816215 2.193800 2.662107 4.263566 4.642985 5.446234 4.711463 5.024575 8.483045 1.780937 0.000000 9.544799 7.009098 8.274090 10.607200 4.051091 2.181639 3.502834 3.491078 1.108318 5.396215 2.190843 4.738031 6.369577 4.650536 2.776329 2.682009 5.983054 9.423439 3.761269 4.352821 0.000000 8.725526 6.166065 7.361617 9.666569 3.390064 2.186380 2.902844 2.757336 1.110102 4.359452 2.166294 4.586092 5.424978 3.932117 2.633660 3.497591 5.116793 8.532196 2.527463 3.767949 1.780504 0.000000 7.281153 4.666668 4.999064 6.927780 2.187729 4.812570 3.489009 2.734846 4.963151 1.108126 4.236249 2.739419 2.183205 3.886834 5.947033 5.592422 3.475949 6.400748 2.881643 2.584622 6.027307 5.046700 0.000000 6.587089 3.969106 4.564809 6.649471 2.177435 4.069431 2.786899 2.675552 4.258441 1.107722 4.036877 3.494216 2.165325 2.997187 4.846106 5.245490 2.821493 5.901507 2.290611 3.134046 5.365686 4.025634 1.784011 0.000000 9.621504 6.860258 7.893085 10.183380 2.889977 2.889724 3.319037 2.192127 2.190538 4.343739 1.107477 2.958797 5.466921 4.676309 4.327788 2.928289 5.624275 9.206733 3.090541 2.535650 2.532182 3.093246 4.595908 4.719600 0.000000 10.309604 7.535661 8.562100 10.859430 3.541953 3.548917 3.999819 2.178906 2.180462 4.673635 1.107270 4.184731 6.048837 5.336885 4.685827 4.172328 6.275989 9.889302 2.478094 2.520946 2.515870 2.489050 4.863146 4.668849 1.772169 0.000000 6.776146 4.222186 4.884179 6.933005 2.219704 3.759113 2.750785 3.520703 4.584509 2.881351 4.163841 1.104257 2.867577 3.136349 5.021554 3.613021 3.191765 6.156831 4.361444 3.727159 5.370714 5.254421 3.215183 3.896279 3.862999 5.182083 0.000000 8.106228 5.450454 5.964764 7.950634 2.201609 4.460689 3.513761 2.837207 4.706469 2.700257 3.736131 1.107543 3.362720 4.259183 5.911150 4.540475 4.251909 7.333507 3.734908 2.506029 5.538214 5.297869 2.431618 3.701925 3.460972 4.510477 1.795011 0.000000 8.308526 5.633119 6.470728 8.622623 2.222928 3.303099 2.916637 2.757090 3.634147 3.512901 2.892537 1.102906 4.161325 3.920884 4.812693 2.967219 4.465510 7.772356 3.828073 2.882113 4.245383 4.500798 3.714382 4.351794 2.278389 3.822686 1.778374 1.783448 0.000000 5.372682 2.989596 3.102320 4.990253 2.946113 4.992970 3.501683 4.341443 5.833369 2.193746 5.519624 2.865583 1.110423 3.170355 5.916528 5.409103 2.169107 4.456828 4.714937 4.508190 6.827167 6.112371 2.480617 3.088225 5.616473 6.446836 2.371670 2.968745 3.920851 0.000000 4.979372 2.792864 2.671096 4.458359 3.536464 5.496269 3.958334 4.674930 6.192669 2.170690 6.019098 4.126593 1.111086 3.414263 6.152095 6.325223 2.182464 3.999053 4.624074 4.928417 7.268506 6.150063 2.533252 2.432289 6.418585 6.821021 3.916224 4.203020 5.201135 1.780501 0.000000 4.722160 2.486853 3.870739 6.068297 3.533418 2.751169 2.152887 4.666038 4.133663 3.880796 4.988646 4.312752 3.522104 1.094439 2.532308 3.495675 2.150614 4.758389 4.774078 5.609490 4.840272 4.241432 4.969201 3.942308 5.327274 5.972055 3.999190 5.272786 4.724814 4.095014 4.254209 0.000000 8.159128 6.076771 7.452794 9.663217 4.808964 2.186769 3.518589 4.926767 2.649030 5.896657 4.158257 5.628994 6.378264 3.995113 1.106408 2.795656 5.444094 8.337745 5.012316 5.986343 2.457477 2.788940 6.830235 5.762370 4.519867 4.758749 5.848316 6.643700 5.377373 6.944472 7.219489 3.606422 0.000000 6.495281 4.587995 5.970516 8.097691 4.459352 2.222780 2.931371 5.127098 3.495338 5.334376 4.791554 5.169471 5.392909 2.831720 1.104571 2.701618 4.196632 6.743796 5.289153 6.177875 3.728655 3.712721 6.373356 5.329012 5.059028 5.653032 5.067881 6.244747 5.138034 5.900063 6.222869 2.126630 1.779623 0.000000 6.926531 4.818799 6.148368 8.334445 4.126910 2.211239 2.785100 4.423560 2.844437 4.808915 4.210970 5.288942 5.198906 2.920506 1.104919 3.492500 4.226887 7.040119 4.232724 5.531235 3.283317 2.519337 5.826529 4.462729 4.849188 4.879111 5.471982 6.234397 5.394426 5.964043 5.872960 2.558466 1.791248 1.789902 0.000000 7.188910 4.987825 6.212040 8.365169 3.784307 2.207802 2.761041 4.610297 3.521281 5.029238 4.178915 3.685312 5.114955 3.160848 2.798797 1.104782 4.322607 7.168245 5.281302 5.396497 3.725820 4.352869 5.837300 5.513722 3.879312 5.193953 3.468247 4.773072 3.321732 5.164124 6.178144 3.111611 3.252070 2.540340 3.776199 0.000000 8.720505 6.444069 7.733392 9.964442 4.417655 2.199644 3.506804 4.655126 2.813352 5.858711 3.667684 4.517384 6.331154 4.305344 2.677376 1.106916 5.651583 8.734208 5.267865 5.468985 2.485619 3.732128 6.601539 6.168611 3.360216 4.439013 4.689838 5.528921 3.872207 6.512680 7.377639 4.244216 2.507481 2.897266 3.740179 1.792225 0.000000 8.463518 5.950352 7.083026 9.318249 3.236163 2.236934 2.870937 3.606012 2.809014 4.744097 2.909387 2.909750 5.279736 3.877828 3.499421 1.103067 4.963676 8.233724 4.487324 4.201584 2.975779 3.871247 5.305178 5.301153 2.286333 3.853727 3.172760 3.857469 2.127800 5.267982 6.372560 4.238945 3.773421 3.769892 4.390881 1.784687 1.784975 0.000000 3.267062 2.110482 1.028541 2.482596 5.027902 6.467081 5.011651 6.399841 7.507833 3.992963 7.568750 5.331956 2.496544 4.007049 6.855324 7.067422 2.558160 2.118450 6.449448 6.751052 8.501895 7.543067 4.462209 4.309231 7.845908 8.490049 4.716754 5.558328 6.334497 2.598999 2.059687 4.471566 7.960575 6.590267 6.648305 6.603181 8.098972 7.247190 0.000000 2.535159 4.460760 3.262784 1.016562 8.400698 9.341097 8.072134 9.801408 10.563070 7.449255 10.864559 8.653465 5.965263 6.821266 9.331588 9.833057 5.583021 2.063529 9.786042 10.227924 11.469154 10.539550 7.941362 7.617363 11.133378 11.816758 7.873911 8.943336 9.571269 5.990755 5.461063 6.820205 10.391753 8.780784 9.072298 9.137934 10.752573 10.185130 3.496137 0.000000 3.263754 3.943485 2.560922 1.017919 7.286446 8.660044 7.247558 8.646710 9.756175 6.195100 9.838463 7.471758 4.729336 6.154243 8.914063 9.184767 4.753062 2.148757 8.662465 8.934620 10.733807 9.762785 6.521070 6.452449 10.091715 10.754073 6.762852 7.601520 8.464089 4.659571 4.111356 6.430094 10.012678 8.519637 8.672119 8.601750 10.191926 9.383558 2.271464 1.753101 0.000000 0.8660551 0.1983270 0.1746090 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= 220 220 220 220 220 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 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= 11935 NPrTT= 59787 LenC2= 10670 LenP2D= 34603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 8.58D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 220 220 220 220 220 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -785.205620689055 -785.110549620601 0.095071068454 -785.529523829279 -0.418974208678 -785.488147333066 0.041376496214 -785.619020838258 -0.130873505192 -785.689292744276 -0.070271906018 -785.691026494586 -0.001733750310 -785.692003743264 -0.000977248678 -785.692038922053 -0.000035178789 -785.692042427081 -0.000003505028 -785.692180322648 -0.000137895567 -785.692180640782 -0.000000318134 -785.692180562865 0.000000077916 -785.692180880699 -0.000000317834 -785.692180892018 -0.000000011319 -785.692180894717 -0.000000002699 -785.692180894986 -0.000000000268 -785.692180895016 -0.000000000030 -785.692180895 18 7.823571718088e+02 -4.585618428556e+03 1.639198335082e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022726. IVT= 174572 IEndB= 174572 NGot= 402653184 MDV= 73478887 LenX= 73478887 LenY= 73427370 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.72786862e-01 -2.08645251e+00 -3.73781317e-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 8 7 7 7 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 -0.006036117 0.062734524 0.009984527 0.006970697 0.015679224 -0.007269048 0.006581239 0.003555151 0.012690349 -0.008997837 0.003504539 -0.004197164 0.004351819 -0.008657046 0.007493646 0.000218324 0.008033709 0.004880626 -0.019578582 -0.004183538 0.006958101 -0.002648311 -0.002015888 0.000676580 -0.003917736 0.000770083 0.001355594 -0.001453159 -0.000341847 0.001807657 -0.007712930 -0.003130129 0.001987856 -0.003446344 0.000111696 -0.005819012 0.007007691 -0.006158050 -0.004876620 0.029423284 0.005229003 0.001585876 0.003665347 0.001419354 -0.002812925 -0.003946444 -0.001257438 -0.005563750 -0.016054127 0.001249110 0.000921910 0.014259191 -0.064366495 -0.011184664 0.000478344 0.001882044 0.000866594 0.001352471 -0.002289103 -0.001723631 -0.000128261 0.002196955 -0.001768330 0.001461764 -0.001271396 0.000961806 -0.001290140 -0.001641119 -0.001421389 -0.000368892 0.001694719 -0.000599267 -0.000424606 -0.000115940 -0.000234636 -0.000321529 -0.000125855 0.000614062 0.003861122 0.001895893 -0.003711579 -0.001367478 -0.009216200 0.000996002 0.000864896 -0.004408730 -0.001497731 0.000681689 -0.000642432 0.001433873 0.001279637 -0.001052014 0.000786706 0.000938632 -0.003396359 0.000725834 -0.007517241 0.002857041 -0.000847878 0.002361412 0.003618021 -0.003118197 0.002089042 -0.001778080 0.005915208 0.005439436 0.001663743 -0.002360999 -0.006862841 0.005561286 0.000939682 -0.002746645 0.002851006 -0.002390685 0.003318898 -0.002593159 -0.003518000 0.001916584 0.005847237 0.005455814 -0.003702299 -0.013713517 -0.004122795 0.064366495 0.009954497 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -785.706766548217 -785.706846947684 -0.000080399467 -785.706845766822 0.000001180862 -785.706943627036 -0.000097860214 -785.706943694340 -0.000000067304 -785.706943560452 0.000000133888 -785.706944283115 -0.000000722663 -785.706944310669 -0.000000027555 -785.706944315580 -0.000000004911 -785.706944315964 -0.000000000383 -785.706944315963 0.000000000000 -785.706944315976 -0.000000000013 -785.706944316 12 7.816982592982e+02 -4.561348662904e+03 1.627471312451e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022726. IVT= 174572 IEndB= 174572 NGot= 402653184 MDV= 73478887 LenX= 73478887 LenY= 73427370 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.720764 -14.052833 -14.025744 -14.017311 -10.024136 -9.936159 -9.918502 -9.914908 -9.913982 -9.904546 -9.901089 -9.891932 -9.890753 -9.888638 -9.888310 -9.886632 -9.880353 -9.876401 -0.960502 -0.909314 -0.829225 -0.786070 -0.759993 -0.730877 -0.702346 -0.675118 -0.656779 -0.613965 -0.608978 -0.598425 -0.574842 -0.552184 -0.539050 -0.514714 -0.508007 -0.499900 -0.463078 -0.445970 -0.438571 -0.425711 -0.408428 -0.398878 -0.393347 -0.387252 -0.379658 -0.373408 -0.364259 -0.356228 -0.350489 -0.346186 -0.339961 -0.335929 -0.328088 -0.322653 -0.315668 -0.314147 -0.299762 -0.297850 -0.290369 -0.281269 -0.276329 -0.255481 -0.253331 -0.241414 -0.221547 -0.218932 -0.203110 -0.175457 -0.060810 0.016310 0.024777 0.034958 0.068865 0.077151 0.087416 0.091464 0.094611 0.102798 0.111897 0.115971 0.119600 0.123650 0.126199 0.131869 0.138087 0.140078 0.143387 0.150399 0.152609 0.161142 0.164940 0.167661 0.175166 0.177885 0.183342 0.185657 0.192899 0.195044 0.196617 0.205383 0.215298 0.218602 0.222464 0.235378 0.236322 0.241807 0.249901 0.259243 0.265397 0.274837 0.281568 0.285053 0.292943 0.297822 0.307498 0.313522 0.327583 0.336958 0.340212 0.341885 0.348992 0.358624 0.362058 0.366515 0.380226 0.384318 0.394780 0.401598 0.402427 0.416074 0.422903 0.427554 0.431574 0.445488 0.452858 0.457575 0.464202 0.468870 0.473996 0.480470 0.486574 0.502001 0.517078 0.520221 0.528222 0.549652 0.560541 0.578994 0.583648 0.591096 0.603654 0.606629 0.622791 0.624472 0.631765 0.651330 0.666787 0.689732 0.722848 0.746731 0.755240 0.774336 0.795386 0.803995 0.819369 0.851189 0.860842 0.865318 0.898498 0.915735 0.921948 0.929418 0.946582 0.950093 0.965723 0.999669 1.005039 1.037328 1.051714 1.060758 1.065898 1.071762 1.088386 1.099900 1.111288 1.126783 1.136527 1.144336 1.151607 1.156233 1.175588 1.185925 1.198972 1.210604 1.227492 1.246552 1.279474 1.286567 1.334273 1.349752 1.360850 1.381052 1.434501 1.452258 1.490136 1.501415 1.566850 1.661721 22.353600 22.403124 22.560185 22.587524 22.598605 22.621248 22.643320 22.649433 22.677774 22.684540 22.695606 22.712031 22.757725 22.789930 31.431675 31.445774 31.566045 41.551671 29.117827 22.045911 22.046329 22.046736 15.961359 15.954510 15.959177 15.959933 15.956305 15.955135 15.956897 15.957123 15.957517 15.952513 15.957295 15.955963 15.956208 15.956032 2.241514 2.287438 2.103182 1.473791 1.719307 1.412148 1.483300 1.475867 1.540044 1.358018 1.364211 1.508728 1.524533 1.473599 1.653054 1.482318 1.303289 1.465538 1.474210 1.151457 1.248451 1.061669 1.207969 1.167926 1.185798 1.151694 1.113473 1.071158 1.078066 1.101076 1.282745 1.838425 1.740054 1.077504 1.144265 1.234101 1.326684 1.147351 1.289671 1.250665 1.299288 1.263723 1.188087 1.436760 1.448967 1.371382 1.999389 1.911584 2.397486 1.665406 1.775793 2.054918 1.537291 1.676687 1.185116 1.353048 1.136229 1.040167 1.129048 1.581306 1.144968 1.142886 1.125931 1.220124 1.160830 1.107543 1.476624 1.005382 1.335914 1.534183 1.208346 1.582700 1.826446 1.544969 1.042561 0.981645 1.306524 1.341721 1.237770 1.321137 1.263038 1.283922 1.322691 1.501180 1.540304 1.461266 1.371939 1.410073 1.313884 1.271321 1.396968 1.449078 1.676104 1.513468 1.308935 1.262727 1.790885 2.068616 1.496859 1.803690 1.654825 1.636435 1.441550 1.649645 1.911639 1.890626 1.812106 1.799701 2.391360 1.929699 1.979282 2.293215 2.211502 2.181081 2.263905 2.353460 2.385744 2.098672 1.837202 2.151718 2.034018 2.220244 2.371516 2.118994 2.606038 3.118093 2.600502 1.983108 2.275097 1.983566 2.025852 2.138025 2.169860 1.971768 1.984736 1.852189 2.411904 1.942230 2.068704 2.187160 1.867985 2.208413 2.342641 2.010811 2.666969 2.683614 2.729305 2.421034 2.537917 2.921401 2.859947 3.062419 3.024211 2.990430 3.054460 2.998070 2.902703 3.107204 2.913190 3.071193 3.015521 2.619750 2.816275 2.654958 2.674018 2.698542 2.692394 2.656120 2.779301 2.658215 2.717847 2.796250 2.742011 2.696360 2.768083 2.729726 2.883753 2.811539 3.038289 2.930132 2.998398 3.315190 2.945152 3.217155 2.933650 3.025001 2.965578 3.316372 4.036618 5.076816 57.397729 57.418258 57.418592 57.403902 57.401197 57.406096 57.398927 57.396993 57.401103 57.386368 57.379608 57.391638 57.399758 57.397731 80.080179 80.079994 80.052849 105.847552 7.816982592982D+02 PT5237.500S 2018-04-14T19:12:37.000+02:00 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 O N N N 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 -0.199674 -0.008307 -0.390090 -0.631751 0.231644 0.170006 0.465698 -0.470281 -0.442813 -0.480322 -0.468971 -0.779928 -0.570549 -0.551510 -0.767175 -0.737646 0.130488 0.248910 0.204719 0.207463 0.204162 0.204892 0.207478 0.221643 0.208006 0.210055 0.231114 0.221770 0.214868 0.242681 0.203613 0.256249 0.218007 0.216641 0.229668 0.230662 0.218418 0.209645 0.274732 0.325265 0.290521 0.00000 -9.93616 -9.91850 -9.91491 -9.91398 -9.90455 -9.90109 -9.89193 -9.89075 -9.88864 -9.88831 -9.88663 -9.88035 -9.87640 -0.96050 -0.90931 -0.82922 -0.78607 -0.75999 -0.73088 -0.70235 -0.67512 -0.65678 -0.61397 -0.60898 -0.59842 -0.57484 -0.55218 -0.53905 -0.51471 -0.50801 -0.49990 -0.46308 -0.44597 -0.43857 -0.42571 -0.40843 -0.39888 -0.39335 -0.38725 -0.37966 -0.37341 -0.36426 -0.35623 -0.35049 -0.34619 -0.33996 -0.33593 -0.32809 -0.32265 -0.31567 -0.31415 -0.29976 -0.29785 -0.29037 -0.28127 -0.27633 -0.25548 -0.25333 -0.24141 -0.22155 -0.21893 -0.20311 -0.17546 -0.06081 0.01631 0.02478 0.03496 0.06886 0.07715 0.08742 0.09146 0.09461 0.10280 0.11190 0.11597 0.11960 0.12365 0.12620 0.13187 0.13809 0.14008 0.14339 0.15040 0.15261 0.16114 0.16494 0.16766 0.17517 0.17789 0.18334 0.18566 0.19290 0.19504 0.19662 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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 O N N N 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 -0.249951 -0.017377 -0.398680 -0.654096 0.222091 0.158004 0.432464 -0.453041 -0.431238 -0.495903 -0.464130 -0.772284 -0.569850 -0.547899 -0.753099 -0.727964 0.181032 0.293305 0.199180 0.202845 0.199516 0.201731 0.205607 0.221863 0.203673 0.209096 0.229476 0.214086 0.219241 0.242453 0.204468 0.262234 0.213142 0.216358 0.227130 0.227219 0.213681 0.213376 0.282098 0.343055 0.297087 0.00000 -5.85505213e-01 -2.48533712e+00 -6.48696730e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4882 -6.3171 -0.1649 6.4921 -98.1749 -111.5382 -111.5821 -26.1977 -1.9140 1.0417 8.9235 -4.4398 -4.4837 -26.1977 -1.9140 1.0417 145.3193 -12.8233 16.9508 -9.5093 -108.3047 -8.4824 8.3910 2.0037 3.4403 6.0471 -5246.0391 -1451.9274 -503.8888 -603.2096 3.7100 -157.4762 13.1599 109.7692 8.8249 -1377.4609 -1176.2206 -331.1618 31.2120 39.9254 -13.9221 0 -785.7069443 3.77E-9 1.777E-5 6.6343943,-3.3008867,-3.3335076,-19.4773653,-1.4230296,0.7744931 C01 [X(C14H23N3O1)] -0.5855052 -2.4853371 -0.0648697 @ 0.000000661 -0.000047175 -0.000000632 0.000031317 -0.000033490 0.000006026 -0.000082685 0.000035491 0.000005848 -0.000061458 0.000047233 -0.000014038 -0.000002697 -0.000024158 -0.000004110 -0.000016913 0.000020260 0.000010182 0.000006053 0.000011460 -0.000004488 0.000005505 -0.000000395 -0.000014812 0.000006628 -0.000003553 -0.000001826 0.000014806 -0.000001270 0.000005203 -0.000006900 -0.000004492 -0.000005286 -0.000001400 0.000011485 -0.000009960 -0.000000905 -0.000022100 -0.000004856 -0.000001847 -0.000000365 -0.000006755 0.000006979 -0.000021116 -0.000010185 -0.000001521 -0.000002844 0.000005210 0.000023759 0.000023591 -0.000002293 0.000096028 0.000022353 0.000019887 -0.000001157 -0.000004144 -0.000003711 0.000002263 -0.000006581 -0.000009802 -0.000004712 -0.000001879 0.000002523 -0.000000544 -0.000008907 0.000002587 -0.000002534 -0.000004481 -0.000009111 -0.000003060 -0.000003518 -0.000006063 0.000001342 0.000003178 -0.000006291 0.000000940 -0.000004753 -0.000004915 0.000001663 0.000005879 -0.000004925 0.000002657 -0.000004616 -0.000002270 -0.000005678 0.000005091 -0.000005611 -0.000005953 0.000004490 0.000003225 0.000005572 -0.000000979 -0.000005541 0.000003944 0.000003633 0.000010149 -0.000009512 -0.000001378 0.000008345 0.000000623 -0.000000035 0.000008188 0.000000697 -0.000006005 0.000014721 0.000009053 0.000006996 0.000004217 -0.000004901 0.000006832 0.000008838 0.000002652 0.000003704 -0.000004509 -0.000031649 -0.000013370 0.000010341 -0.000016807 0.000002214 0.000013430 0.000039693 0.000007717 0.000003070 226.1692999999999 AuxInfo=1/0/N:15,16,12,11,13,9,8,10,14,17,7,18,6,5,4,2,3,1/E:(1,2)/CRV:9.3,10.3,11.3,12.3,16.2,18.1/rA:41O1N2NNCCC3CCCCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s5s6;s5;s6;s5;s8s9;s5;s10;s7;s6;s6;s2s13s14;s1s3s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000288205 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C14H23N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.1692999999999 0 1 AuxInfo=1/0/N:15,16,12,11,13,9,8,10,14,17,7,18,6,5,4,2,3,1/E:(1,2)/CRV:9.3,10.3,11.3,12.3,16.2,18.1/rA:41O1N2NNCCC3CCCCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s5s6;s5;s6;s5;s8s9;s5;s10;s7;s6;s6;s2s13s14;s1s3s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2509.inp" -scrdir="/scratch/" chk=000288205-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 000288205 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 14 14 14 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 14.0030740 14.0030740 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 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 2 2 2 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 (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| 0.000172 0.000052 0.067706 0.009633 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.294854e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1366.4720953674 226 524 226 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.1692999999999 AuxInfo=1/0/N:15,16,12,11,13,9,8,10,14,17,7,18,6,5,4,2,3,1/E:(1,2)/CRV:9.3,10.3,11.3,12.3,16.2,18.1/rA:41O1N2NNCCC3CCCCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s5s6;s5;s6;s5;s8s9;s5;s10;s7;s6;s6;s2s13s14;s1s3s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.823873 0.000000 2.371387 1.384632 0.000000 2.332712 3.629313 2.339922 0.000000 7.113412 4.290895 5.164133 7.425069 0.000000 7.421496 4.885216 6.171157 8.492529 2.688804 0.000000 6.385192 3.656337 4.832159 7.170770 1.548754 1.548811 0.000000 8.512122 5.697130 6.575795 8.820696 1.559950 3.043556 2.572319 0.000000 8.748471 6.121866 7.337621 9.675357 3.026813 1.562581 2.561398 2.519692 0.000000 6.495009 3.776090 4.331587 6.449466 1.558413 3.947310 2.526856 2.510257 4.307438 0.000000 9.326549 6.550513 7.602385 9.914196 2.592963 2.600514 2.968026 1.540112 1.540737 3.902548 0.000000 7.533569 4.827188 5.553057 7.681966 1.562758 3.452160 2.560271 2.547198 3.919142 2.540472 3.230816 0.000000 5.125934 2.541475 2.867190 4.961672 2.598038 4.542103 2.993696 3.923758 5.322630 1.543212 5.159737 3.112832 0.000000 5.026562 2.362783 3.641847 5.963990 2.519999 2.537849 1.373884 3.774857 3.776612 2.809727 4.331023 3.363963 2.568435 0.000000 7.155352 4.984161 6.355767 8.582944 3.989511 1.554574 2.573285 4.362610 2.512282 4.956740 3.915447 4.885268 5.323730 2.901979 0.000000 7.917937 5.515512 6.761204 9.010369 3.425285 1.564919 2.547790 3.902715 2.554271 4.844350 3.215582 3.488364 5.261393 3.378290 2.509975 0.000000 4.150693 1.330883 2.326137 4.663873 2.969669 3.922278 2.516106 4.381229 5.026769 2.517664 5.298801 3.621109 1.523591 1.460975 4.343760 4.651302 0.000000 1.255928 2.420252 1.416916 1.400430 6.537663 7.293296 6.066169 7.950488 8.537792 5.737576 8.920037 6.898069 4.283277 4.781955 7.272508 7.826426 3.622249 0.000000 8.500404 5.755684 6.612510 8.820629 2.186145 3.414414 2.921838 1.110099 2.756527 2.601596 2.160934 3.488496 4.067970 3.941689 4.443969 4.582838 4.494361 7.955162 0.000000 9.161745 6.354313 7.075251 9.224049 2.183782 4.065020 3.512500 1.108870 3.493682 2.816215 2.193799 2.662106 4.263566 4.642985 5.446234 4.711462 5.024574 8.483045 1.780937 0.000000 9.544799 7.009098 8.274090 10.607200 4.051091 2.181639 3.502835 3.491077 1.108318 5.396215 2.190843 4.738031 6.369577 4.650537 2.776330 2.682009 5.983053 9.423439 3.761269 4.352821 0.000000 8.725525 6.166064 7.361617 9.666569 3.390064 2.186380 2.902845 2.757336 1.110103 4.359452 2.166295 4.586092 5.424978 3.932117 2.633660 3.497592 5.116792 8.532196 2.527463 3.767948 1.780504 0.000000 7.281154 4.666669 4.999064 6.927780 2.187729 4.812571 3.489009 2.734846 4.963151 1.108126 4.236250 2.739419 2.183205 3.886834 5.947033 5.592422 3.475949 6.400748 2.881643 2.584622 6.027307 5.046700 0.000000 6.587090 3.969106 4.564809 6.649471 2.177435 4.069431 2.786898 2.675551 4.258441 1.107723 4.036877 3.494216 2.165326 2.997187 4.846106 5.245490 2.821493 5.901508 2.290611 3.134046 5.365686 4.025633 1.784012 0.000000 9.621504 6.860258 7.893085 10.183380 2.889977 2.889724 3.319037 2.192127 2.190538 4.343739 1.107477 2.958796 5.466921 4.676310 4.327789 2.928289 5.624275 9.206734 3.090541 2.535650 2.532182 3.093247 4.595908 4.719600 0.000000 10.309604 7.535661 8.562101 10.859431 3.541953 3.548918 3.999819 2.178907 2.180463 4.673635 1.107271 4.184731 6.048837 5.336886 4.685827 4.172328 6.275989 9.889303 2.478094 2.520945 2.515870 2.489051 4.863146 4.668848 1.772170 0.000000 6.776146 4.222186 4.884179 6.933005 2.219705 3.759113 2.750784 3.520702 4.584510 2.881352 4.163841 1.104257 2.867578 3.136349 5.021555 3.613020 3.191766 6.156831 4.361444 3.727158 5.370713 5.254421 3.215183 3.896279 3.862998 5.182083 0.000000 8.106228 5.450454 5.964764 7.950634 2.201609 4.460690 3.513760 2.837207 4.706470 2.700258 3.736131 1.107543 3.362720 4.259183 5.911151 4.540475 4.251909 7.333507 3.734908 2.506029 5.538214 5.297869 2.431619 3.701925 3.460972 4.510477 1.795011 0.000000 8.308526 5.633119 6.470728 8.622623 2.222928 3.303100 2.916636 2.757089 3.634147 3.512901 2.892537 1.102906 4.161325 3.920884 4.812693 2.967219 4.465510 7.772356 3.828073 2.882113 4.245383 4.500798 3.714382 4.351794 2.278389 3.822687 1.778373 1.783447 0.000000 5.372683 2.989596 3.102320 4.990253 2.946113 4.992971 3.501683 4.341443 5.833370 2.193747 5.519624 2.865583 1.110424 3.170355 5.916529 5.409103 2.169108 4.456829 4.714937 4.508189 6.827168 6.112371 2.480618 3.088226 5.616473 6.446836 2.371670 2.968745 3.920850 0.000000 4.979372 2.792865 2.671096 4.458359 3.536464 5.496270 3.958333 4.674930 6.192669 2.170689 6.019098 4.126593 1.111086 3.414263 6.152095 6.325223 2.182464 3.999054 4.624074 4.928417 7.268506 6.150062 2.533252 2.432289 6.418585 6.821020 3.916223 4.203020 5.201134 1.780501 0.000000 4.722160 2.486853 3.870739 6.068297 3.533418 2.751169 2.152887 4.666038 4.133663 3.880796 4.988647 4.312752 3.522104 1.094438 2.532308 3.495675 2.150614 4.758389 4.774078 5.609490 4.840272 4.241432 4.969202 3.942308 5.327274 5.972056 3.999189 5.272786 4.724814 4.095015 4.254209 0.000000 8.159128 6.076771 7.452794 9.663218 4.808965 2.186769 3.518591 4.926767 2.649030 5.896658 4.158258 5.628994 6.378265 3.995114 1.106408 2.795657 5.444094 8.337746 5.012317 5.986343 2.457477 2.788940 6.830236 5.762370 4.519868 4.758750 5.848316 6.643700 5.377373 6.944473 7.219490 3.606423 0.000000 6.495281 4.587994 5.970515 8.097691 4.459352 2.222780 2.931371 5.127098 3.495338 5.334376 4.791555 5.169471 5.392909 2.831720 1.104571 2.701618 4.196631 6.743796 5.289153 6.177875 3.728655 3.712721 6.373356 5.329011 5.059028 5.653032 5.067881 6.244747 5.138034 5.900063 6.222868 2.126630 1.779623 0.000000 6.926531 4.818799 6.148368 8.334445 4.126910 2.211238 2.785101 4.423560 2.844437 4.808915 4.210971 5.288942 5.198906 2.920506 1.104918 3.492500 4.226886 7.040119 4.232725 5.531235 3.283317 2.519337 5.826530 4.462728 4.849188 4.879111 5.471982 6.234397 5.394426 5.964044 5.872960 2.558466 1.791248 1.789901 0.000000 7.188910 4.987826 6.212041 8.365170 3.784308 2.207803 2.761042 4.610297 3.521281 5.029239 4.178916 3.685312 5.114956 3.160848 2.798798 1.104781 4.322608 7.168245 5.281303 5.396497 3.725820 4.352870 5.837301 5.513722 3.879312 5.193954 3.468248 4.773072 3.321732 5.164125 6.178145 3.111611 3.252071 2.540340 3.776199 0.000000 8.720505 6.444070 7.733392 9.964443 4.417656 2.199645 3.506805 4.655126 2.813352 5.858712 3.667684 4.517384 6.331154 4.305344 2.677377 1.106917 5.651583 8.734209 5.267866 5.468985 2.485620 3.732128 6.601540 6.168611 3.360217 4.439014 4.689838 5.528922 3.872208 6.512681 7.377639 4.244217 2.507482 2.897267 3.740179 1.792225 0.000000 8.463517 5.950351 7.083026 9.318249 3.236164 2.236934 2.870937 3.606012 2.809014 4.744097 2.909388 2.909750 5.279736 3.877828 3.499421 1.103067 4.963675 8.233724 4.487325 4.201583 2.975780 3.871247 5.305179 5.301153 2.286334 3.853728 3.172760 3.857469 2.127801 5.267982 6.372559 4.238945 3.773421 3.769892 4.390881 1.784687 1.784976 0.000000 3.267062 2.110482 1.028540 2.482596 5.027902 6.467082 5.011651 6.399842 7.507834 3.992964 7.568751 5.331957 2.496545 4.007049 6.855324 7.067422 2.558161 2.118450 6.449449 6.751053 8.501896 7.543068 4.462210 4.309232 7.845908 8.490050 4.716755 5.558328 6.334497 2.598999 2.059688 4.471566 7.960575 6.590266 6.648306 6.603181 8.098973 7.247190 0.000000 2.535159 4.460760 3.262784 1.016561 8.400697 9.341097 8.072133 9.801407 10.563070 7.449254 10.864559 8.653465 5.965262 6.821266 9.331587 9.833056 5.583021 2.063528 9.786042 10.227923 11.469154 10.539550 7.941361 7.617363 11.133378 11.816758 7.873911 8.943335 9.571269 5.990755 5.461063 6.820205 10.391753 8.780784 9.072298 9.137934 10.752573 10.185129 3.496136 0.000000 3.263754 3.943485 2.560921 1.017918 7.286445 8.660044 7.247558 8.646710 9.756175 6.195100 9.838463 7.471757 4.729336 6.154242 8.914063 9.184767 4.753063 2.148757 8.662466 8.934619 10.733806 9.762784 6.521070 6.452449 10.091714 10.754073 6.762852 7.601520 8.464089 4.659571 4.111357 6.430094 10.012678 8.519637 8.672119 8.601750 10.191926 9.383557 2.271463 1.753101 0.000000 C14H23N3O 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 0 226.1692999999999 AuxInfo=1/0/N:15,16,12,11,13,9,8,10,14,17,7,18,6,5,4,2,3,1/E:(1,2)/CRV:9.3,10.3,11.3,12.3,16.2,18.1/rA:41O1N2NNCCC3CCCCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;;;s5s6;s5;s6;s5;s8s9;s5;s10;s7;s6;s6;s2s13s14;s1s3s4;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s16;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8660550 0.1983270 0.1746090 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= 11935 NPrTT= 59787 LenC2= 10670 LenP2D= 34603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 8.58D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 220 220 220 220 220 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -785.227091157338 -785.051678361402 0.175412795936 -785.528783794121 -0.477105432719 -785.560311412381 -0.031527618260 -785.645449168265 -0.085137755884 -785.700746878324 -0.055297710059 -785.705690892350 -0.004944014026 -785.706954526491 -0.001263634140 -785.706994855779 -0.000040329288 -785.707000775134 -0.000005919355 -785.706965790133 0.000034985001 -785.706965464585 0.000000325548 -785.706966121844 -0.000000657259 -785.706966258988 -0.000000137145 -785.706966313457 -0.000000054469 -785.706966317577 -0.000000004120 -785.706966318148 -0.000000000570 -785.706966318177 -0.000000000030 -785.706966318226 -0.000000000049 -785.706966318 19 7.816981473528e+02 -4.561348308186e+03 1.627471099148e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023106. IVT= 174952 IEndB= 174952 NGot= 402653184 MDV= 73478507 LenX= 73478507 LenY= 73426990 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334860098. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 7.16D+02 2.39D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 3.25D+02 3.69D+00. 123 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 4.97D-01 6.34D-02. 123 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 2.09D-04 1.67D-03. 60 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 2.40D-08 1.04D-05. 6 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 1.82D-12 1.02D-07. 2 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 8.55D-16 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 560 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.609 -1.799 169.148 0.750 -1.188 121.375 510.647 -28.443 299.731 3.777 -4.381 205.811 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3291.600S 2018-04-14T19:26:30.000+02:00 -18.72077 -14.05284 -14.02575 -14.01731 -10.02414 -9.93617 -9.91851 -9.91491 -9.91398 -9.90455 -9.90109 -9.89193 -9.89075 -9.88864 -9.88831 -9.88663 -9.88035 -9.87640 -0.96050 -0.90932 -0.82923 -0.78607 -0.76000 -0.73088 -0.70234 -0.67512 -0.65678 -0.61397 -0.60898 -0.59843 -0.57484 -0.55218 -0.53905 -0.51472 -0.50801 -0.49990 -0.46308 -0.44597 -0.43857 -0.42571 -0.40843 -0.39888 -0.39335 -0.38725 -0.37966 -0.37341 -0.36426 -0.35623 -0.35049 -0.34619 -0.33996 -0.33593 -0.32809 -0.32265 -0.31567 -0.31415 -0.29976 -0.29785 -0.29037 -0.28127 -0.27633 -0.25548 -0.25333 -0.24142 -0.22155 -0.21894 -0.20311 -0.17546 -0.06081 0.01631 0.02478 0.03495 0.06887 0.07715 0.08741 0.09146 0.09461 0.10280 0.11189 0.11597 0.11960 0.12365 0.12620 0.13187 0.13808 0.14008 0.14339 0.15039 0.15261 0.16114 0.16494 0.16766 0.17516 0.17788 0.18334 0.18566 0.19290 0.19504 0.19661 0.20538 0.21529 0.21860 0.22246 0.23538 0.23632 0.24181 0.24990 0.25924 0.26539 0.27483 0.28156 0.28504 0.29294 0.29781 0.30750 0.31352 0.32758 0.33695 0.34021 0.34188 0.34899 0.35860 0.36206 0.36652 0.38021 0.38432 0.39478 0.40159 0.40243 0.41608 0.42290 0.42755 0.43157 0.44548 0.45286 0.45758 0.46421 0.46886 0.47400 0.48047 0.48657 0.50200 0.51707 0.52022 0.52822 0.54966 0.56054 0.57900 0.58364 0.59110 0.60364 0.60662 0.62279 0.62446 0.63176 0.65133 0.66680 0.68973 0.72285 0.74673 0.75524 0.77433 0.79538 0.80399 0.81937 0.85119 0.86085 0.86532 0.89849 0.91573 0.92195 0.92941 0.94658 0.95009 0.96572 0.99967 1.00504 1.03732 1.05171 1.06076 1.06589 1.07176 1.08838 1.09990 1.11129 1.12678 1.13652 1.14434 1.15160 1.15623 1.17558 1.18592 1.19897 1.21060 1.22748 1.24655 1.27947 1.28656 1.33427 1.34974 1.36085 1.38104 1.43449 1.45225 1.49013 1.50141 1.56685 1.66171 22.35360 22.40312 22.56018 22.58752 22.59860 22.62125 22.64332 22.64943 22.67777 22.68454 22.69561 22.71203 22.75772 22.78993 31.43167 31.44577 31.56604 41.55167 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 O N N N 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 -0.249959 -0.017334 -0.398664 -0.654090 0.222083 0.157880 0.432541 -0.453113 -0.431170 -0.495936 -0.464029 -0.772305 -0.569759 -0.547872 -0.753074 -0.727964 0.180867 0.293316 0.199178 0.202844 0.199498 0.201704 0.205630 0.221871 0.203646 0.209077 0.229485 0.214095 0.219249 0.242457 0.204459 0.262242 0.213134 0.216358 0.227120 0.227237 0.213684 0.213382 0.282100 0.343051 0.297081 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 O N N N C C C C C C C C C C C C C C -0.249959 -0.017334 -0.116564 -0.013957 0.222083 0.157880 0.432541 -0.051090 -0.029968 -0.068435 -0.051306 -0.109476 -0.122843 -0.285630 -0.096462 -0.073662 0.180867 0.293316 0.00000 6.48907026e-01 -2.46693573e+00 1.29796527e-01 2.89609013e+02 -1.79916935e+00 1.69148464e+02 7.50191707e-01 -1.18796623e+00 1.21374575e+02 -11.1986 -6.1722 -0.0010 -0.0008 -0.0003 10.0414 24.6140 37.9534 73.9952 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.5456 37.4090 73.9742 82.8700 109.0175 140.5977 179.4983 195.8557 212.3046 216.8211 232.4118 245.9322 266.8306 274.9675 284.1705 294.2801 300.1715 319.2174 345.5599 363.6399 394.1544 410.7097 432.0616 446.6489 469.8434 477.6559 497.8817 510.3269 526.9786 556.3544 577.9204 591.7045 647.1437 667.8664 702.9432 708.5675 770.9333 786.7128 840.1101 853.1641 871.7674 899.2252 910.2413 927.1590 930.0308 937.5081 944.8883 961.2713 984.9911 995.3572 1023.3589 1030.6868 1034.3166 1049.9967 1066.1247 1080.4191 1113.6877 1137.2891 1146.8784 1167.8232 1186.8373 1192.6158 1198.3587 1222.8202 1233.6151 1264.0855 1288.5836 1291.7041 1314.9202 1328.9179 1330.7297 1338.9537 1344.4215 1347.6043 1355.7996 1373.4416 1384.8110 1394.0271 1448.0902 1450.6051 1458.1280 1463.5074 1466.1266 1467.4308 1475.6493 1481.0829 1484.8188 1489.4740 1490.0125 1499.3729 1552.0786 1602.7518 1614.9835 1681.8723 2944.8895 2958.1043 2960.1660 2973.0308 2975.0686 2976.9826 2978.5745 2983.9651 2991.4011 3014.7500 3020.2976 3036.9668 3040.5048 3065.3824 3067.2435 3072.0750 3081.0415 3086.6696 3094.9230 3153.9283 3407.1833 3537.7199 3696.8729 4.2520 3.6507 4.9191 4.2694 2.5498 3.4038 1.3653 3.2289 2.7004 2.6024 1.4555 1.5325 1.4763 2.4656 1.2914 1.9489 2.3757 2.5691 2.6855 2.3932 2.1038 2.9891 2.7494 3.0075 1.9928 1.3848 2.7978 2.2776 2.2374 1.8353 3.1271 4.0127 3.2135 4.3808 4.1717 8.4467 2.6383 2.2153 2.7626 1.5317 2.3240 1.9011 1.5461 1.6030 1.9995 2.1226 1.8747 1.9230 1.5517 1.4506 1.9594 1.6497 2.4827 2.3297 1.5866 1.6329 3.5689 1.7240 2.1340 1.8464 2.5411 2.1248 1.9770 1.7102 1.7846 1.6051 2.2596 1.5207 1.5498 1.5275 1.8727 1.5094 1.6826 2.0459 1.4026 1.2238 1.2080 1.2009 1.0964 1.0764 1.0807 1.0567 1.0683 1.0834 1.0839 1.0635 1.0654 1.3058 1.3149 1.0810 7.3782 1.2417 6.6772 5.3919 1.0586 1.0596 1.0601 1.0437 1.0359 1.0590 1.0393 1.0634 1.0917 1.1009 1.0971 1.1028 1.1024 1.0989 1.0973 1.0977 1.1004 1.0992 1.0973 1.0895 1.0744 1.0459 1.1034 0.0015 0.0030 0.0159 0.0173 0.0179 0.0396 0.0259 0.0730 0.0717 0.0721 0.0463 0.0546 0.0619 0.1098 0.0614 0.0994 0.1261 0.1542 0.1889 0.1865 0.1926 0.2971 0.3024 0.3535 0.2592 0.1861 0.4086 0.3495 0.3661 0.3347 0.6154 0.8277 0.7929 1.1513 1.2145 2.4986 0.9239 0.8078 1.1488 0.6569 1.0406 0.9057 0.7547 0.8119 1.0190 1.0992 0.9861 1.0469 0.8870 0.8467 1.2090 1.0325 1.5649 1.5133 1.0625 1.1230 2.6080 1.3138 1.6538 1.4836 2.1089 1.7806 1.6727 1.5067 1.6002 1.5112 2.2106 1.4950 1.5788 1.5893 1.9539 1.5943 1.7919 2.1890 1.5191 1.3602 1.3649 1.3750 1.3546 1.3345 1.3537 1.3335 1.3530 1.3746 1.3906 1.3745 1.3839 1.7068 1.7199 1.4318 10.4719 1.8793 10.2608 8.9862 5.4092 5.4628 5.4730 5.4353 5.4022 5.5294 5.4327 5.5788 5.7559 5.8950 5.8966 5.9928 6.0044 6.0840 6.0824 6.1039 6.1544 6.1703 6.1925 6.3852 7.3487 7.7120 8.8849 19.2605 0.4970 5.2665 2.8616 0.8047 0.3724 0.3623 2.9670 1.6576 0.7215 0.3631 1.7210 14.1347 0.7793 0.9807 1.3677 1.7718 2.4156 0.5496 5.4890 0.6147 75.3200 2.3307 9.5728 67.8314 156.2110 1.9483 7.4180 28.1160 41.9917 19.5567 12.4504 5.5397 7.1821 9.7729 15.3762 2.7866 1.9700 12.2103 4.8451 0.0196 5.2066 9.9378 4.1199 6.9392 1.3674 4.1150 3.0347 25.5888 5.8436 17.1499 13.4025 16.6061 32.4294 2.4617 3.0698 172.1896 6.4511 5.5771 39.5588 7.9042 2.7726 2.6066 1.4549 21.1708 119.6503 345.3385 59.8296 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