Gaussian 09 GINC-KIMIK2025 CBGUSER 000291377 EM64L-G09RevD.01 11-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 296.2374999999998 0 1 AuxInfo=1/0/N:16,17,18,19,12,14,13,15,20,21,8,10,9,11,22,23,6,7,4,5,24,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:48O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;s4;s5;s4;s5;s6s8;s7s9;s6s10;s7s11;s2;s2;s3;s3;s6;s7;s20;s21;s1s22s23;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3502.inp" -scrdir="/scratch/" chk=000291377.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 000291377 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 16 14 14 12 12 12 12 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 1 1 1 1 1 1 1 1 15.9949146 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 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 1.0078250 0 2 2 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 4 16 17 5 18 19 8 10 9 11 12 14 20 13 15 21 12 25 13 26 14 27 15 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 22 45 23 46 24 47 24 48 1.2219 1.4201 1.4883 1.4883 1.4202 1.4883 1.4883 1.4162 1.4176 1.4162 1.4176 1.4069 1.4098 1.4612 1.4069 1.4098 1.4612 1.3902 1.0873 1.3902 1.0873 1.3887 1.0876 1.3887 1.0876 1.0918 1.0918 1.0918 1.0918 1.1014 1.1025 1.1048 1.1014 1.1049 1.1025 1.1025 1.1048 1.1014 1.1049 1.1025 1.1014 1.3449 1.1023 1.3449 1.1023 1.4823 1.0866 1.4823 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A80 A81 4 4 16 5 5 18 2 2 8 3 3 9 12 12 14 13 13 15 4 4 12 5 5 13 4 4 14 5 5 15 6 6 8 7 7 9 6 6 10 7 7 11 2 2 2 33 33 34 2 2 2 36 36 37 3 3 3 39 39 40 3 3 3 42 42 43 6 6 22 7 7 23 20 20 24 21 21 24 1 1 22 2 2 2 3 3 3 4 4 4 5 5 5 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 16 17 17 18 19 19 8 10 10 9 11 11 14 20 20 15 21 21 12 25 25 13 26 26 14 27 27 15 28 28 8 29 29 9 30 30 10 31 31 11 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 22 45 45 23 46 46 24 47 47 24 48 48 22 23 23 117.0402 117.0481 111.83 117.0354 117.0439 111.8303 120.6871 120.6031 118.4244 120.6861 120.6036 118.4248 118.1584 122.512 119.3295 118.1589 122.5116 119.3295 120.4217 120.4258 119.1469 120.4216 120.427 119.1459 120.405 120.3829 119.2067 120.4049 120.3843 119.2054 121.3016 119.4733 119.2245 121.3012 119.4736 119.2246 121.2857 119.5156 119.1986 121.2854 119.5159 119.1986 113.6255 109.5102 109.6088 108.5329 108.5433 106.7878 113.6285 109.6208 109.5083 108.5309 108.5405 106.7784 109.5122 109.6049 113.6268 106.7869 108.533 108.5446 109.6174 109.5107 113.6295 106.7782 108.5324 108.5393 125.6478 115.4897 118.8624 125.647 115.4896 118.8633 120.6798 122.6307 116.6896 120.6795 122.6313 116.6892 121.9293 121.9285 116.1423 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 16 16 17 17 4 4 4 17 17 17 4 4 4 16 16 16 18 18 19 19 5 5 5 19 19 19 5 5 5 18 18 18 2 2 10 10 2 2 8 8 3 3 11 11 3 3 9 9 14 14 20 20 12 12 20 20 12 12 14 14 15 15 21 21 13 13 21 21 13 13 15 15 4 4 25 25 5 5 26 26 4 4 27 27 5 5 28 28 6 6 45 45 7 7 46 46 20 20 47 47 21 21 48 48 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 4 4 4 4 16 16 16 16 16 16 17 17 17 17 17 17 5 5 5 5 18 18 18 18 18 18 19 19 19 19 19 19 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 20 20 20 20 13 13 13 13 15 15 15 15 21 21 21 21 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 8 10 8 10 33 34 35 33 34 35 36 37 38 36 37 38 9 11 9 11 39 40 41 39 40 41 42 43 44 42 43 44 12 25 12 25 14 27 14 27 13 26 13 26 15 28 15 28 8 29 8 29 10 31 10 31 22 45 22 45 9 30 9 30 11 32 11 32 23 46 23 46 6 29 6 29 7 30 7 30 6 31 6 31 7 32 7 32 24 47 24 47 24 48 24 48 1 23 1 23 1 22 1 22 24.6151 -161.6175 161.4486 -24.784 65.7079 -172.7553 -55.9144 -73.2691 48.2677 165.1086 -65.8227 55.7945 172.6299 73.1508 -165.232 -48.3966 24.6263 -161.6068 161.4486 -24.7846 -172.8074 -55.9687 65.6534 48.228 165.0667 -73.3112 55.8351 172.6697 -65.7822 -165.2041 -48.3695 73.1786 173.2707 -5.8675 -0.63 -179.7681 -173.3684 5.7757 0.5376 179.6817 173.2683 -5.8697 -0.6318 -179.7699 -173.3682 5.7766 0.5371 179.682 -0.2854 179.983 179.6042 -0.1274 0.1915 -179.8844 -179.7017 0.2224 3.9806 -176.1 -176.131 3.7884 -0.2838 179.9869 179.6036 -0.1257 0.1876 -179.8864 -179.7035 0.2226 4.1018 -175.9808 -176.0121 3.9053 0.5152 -179.7525 179.6643 -0.6035 0.5164 -179.7536 179.6654 -0.6046 -0.3275 179.7481 -179.4817 0.594 -0.3241 179.7496 -179.479 0.5947 -179.8927 0.1389 0.1904 -179.778 -179.8943 0.1397 0.1908 -179.7752 1.6478 -178.353 -178.3819 1.6173 1.6919 -178.3073 -178.3402 1.6607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 288 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 48 48 48 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= 18528 NPrTT= 94104 LenC2= 12557 LenP2D= 38839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.18D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00516 0.00524 0.00548 0.00746 0.00790 0.00986 0.01000 0.01254 0.01279 0.01416 0.01503 0.01677 0.01721 0.01767 0.01772 0.01903 0.01913 0.01948 0.01951 0.02009 0.02018 0.02022 0.02035 0.02041 0.02045 0.02069 0.02083 0.02090 0.02091 0.02124 0.02127 0.02133 0.02138 0.02807 0.02820 0.04688 0.06940 0.06951 0.06957 0.06980 0.07151 0.07240 0.07243 0.07304 0.14926 0.15878 0.15946 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16017 0.16028 0.16136 0.16242 0.16315 0.21888 0.21999 0.22000 0.22000 0.22000 0.22452 0.22939 0.23014 0.23247 0.24000 0.24902 0.24938 0.25000 0.25000 0.25000 0.25000 0.25003 0.25103 0.26250 0.31372 0.32594 0.33139 0.33158 0.33186 0.33376 0.33407 0.33408 0.33411 0.33430 0.33460 0.33525 0.33527 0.33536 0.33630 0.33640 0.33714 0.33814 0.33926 0.34303 0.34603 0.34610 0.34613 0.34680 0.34813 0.35093 0.35122 0.35203 0.35210 0.35621 0.36078 0.36812 0.38224 0.40255 0.40567 0.40945 0.41755 0.42441 0.43574 0.43773 0.43793 0.44426 0.45712 0.45743 0.47427 0.47976 0.48749 0.56113 0.56905 0.85753 RFO step: Lambda=-1.66240725D-07. 1 2 0.00095881 0.00000050 0.00000115 0.00000110 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 A80 A81 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 2.42753 2.63816 2.77569 2.77602 2.63815 2.77565 2.77601 2.71384 2.70774 2.71384 2.70774 2.69818 2.69576 2.75700 2.69818 2.69576 2.75700 2.64613 2.06679 2.64613 2.06680 2.65046 2.06612 2.65046 2.06612 2.07109 2.07109 2.07351 2.07351 2.09563 2.08104 2.09548 2.09570 2.09545 2.08103 2.08105 2.09546 2.09567 2.09556 2.08103 2.09560 2.59725 2.08068 2.59725 2.08068 2.80306 2.07559 2.80306 2.07559 2.09775 2.09548 2.08995 2.09773 2.09551 2.08995 2.11494 2.11889 2.04935 2.11492 2.11891 2.04936 2.03673 2.16137 2.08508 2.03673 2.16137 2.08508 2.11208 2.09696 2.07415 2.11208 2.09696 2.07414 2.10613 2.10092 2.07614 2.10612 2.10092 2.07614 2.12802 2.08583 2.06934 2.12801 2.08584 2.06933 2.13406 2.07148 2.07764 2.13407 2.07148 2.07764 1.95152 1.90994 1.95132 1.88247 1.88385 1.88217 1.95070 1.94992 1.91028 1.88332 1.88369 1.88352 1.90996 1.95107 1.95178 1.88225 1.88238 1.88383 1.95024 1.91028 1.95037 1.88371 1.88330 1.88352 2.23814 2.03706 2.00798 2.23814 2.03705 2.00799 2.11899 2.12048 2.04372 2.11899 2.12048 2.04372 2.12946 2.12945 2.02428 0.00265 -3.13882 3.14076 -0.00070 1.05609 3.14064 -1.05849 -2.08204 0.00251 2.08657 -1.05728 1.05505 3.14013 2.08086 -2.09001 -0.00493 -0.00107 3.14031 3.13930 -0.00251 -3.13888 -1.05487 1.05968 0.00393 2.08794 -2.08069 1.05664 -3.14102 -1.05566 -2.08616 -0.00064 2.08472 3.14117 -0.00062 -0.00054 3.14085 -3.14127 0.00052 0.00044 -3.14095 3.14095 -0.00096 -0.00044 3.14084 -3.14097 0.00064 0.00042 -3.14115 0.00020 -3.14131 -3.14081 0.00086 -0.00030 3.14143 3.14074 -0.00072 0.00014 3.14101 -3.14086 0.00001 0.00018 -3.14087 3.14109 0.00004 -0.00020 3.14118 -3.14115 0.00024 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-0.00018 -0.00009 0.00007 0.00001 0.00011 0.00005 0.00004 0.00000 0.00001 -0.00003 0.00004 -0.00008 -0.00011 -0.00022 -0.00004 -0.00011 -0.00008 -0.00015 -0.00053 -0.00036 -0.00042 -0.00024 -0.00026 -0.00043 -0.00019 -0.00037 0.00010 0.00004 0.00011 0.00010 0.00004 0.00014 0.00009 0.00005 0.00000 0.00005 -0.00001 -0.00001 -0.00002 -0.00015 -0.00001 -0.00002 -0.00015 -0.00005 -0.00003 -0.00005 -0.00003 -0.00005 0.00000 -0.00005 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00008 0.00000 0.00002 -0.00007 0.00004 -0.00001 -0.00001 0.00001 -0.00008 0.00000 -0.00001 -0.00004 0.00002 0.00002 0.00002 0.00002 -0.00013 -0.00002 -0.00013 -0.00002 0.00026 0.00002 -0.00028 0.00029 0.00000 -0.00029 0.00020 -0.00006 -0.00014 0.00023 -0.00009 -0.00014 -0.00008 -0.00001 0.00009 -0.00008 -0.00001 0.00009 0.00007 0.00008 -0.00015 0.00007 0.00009 -0.00015 0.00008 0.00001 -0.00010 0.00008 0.00002 -0.00010 0.00003 -0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00004 0.00000 -0.00003 -0.00010 -0.00005 0.00011 -0.00006 0.00004 0.00005 -0.00021 0.00013 -0.00001 0.00000 0.00005 0.00006 -0.00007 0.00007 -0.00006 0.00006 -0.00005 0.00005 0.00004 0.00000 -0.00012 0.00000 0.00001 0.00009 0.00001 0.00016 -0.00017 0.00001 0.00016 -0.00017 -0.00005 0.00000 0.00005 -0.00006 0.00001 0.00005 -0.00008 -0.00008 0.00015 -0.00072 -0.00066 0.00041 0.00048 -0.00013 -0.00029 -0.00019 -0.00126 -0.00142 -0.00132 0.00071 0.00064 0.00079 0.00184 0.00177 0.00192 0.00016 0.00017 0.00056 0.00057 -0.00025 -0.00017 -0.00010 -0.00065 -0.00057 -0.00050 0.00010 0.00012 0.00015 0.00050 0.00052 0.00055 0.00045 0.00062 0.00039 0.00056 -0.00041 -0.00062 -0.00035 -0.00056 0.00027 0.00052 0.00026 0.00051 -0.00025 -0.00039 -0.00024 -0.00038 -0.00011 -0.00026 -0.00013 -0.00029 0.00015 0.00021 0.00017 0.00023 -0.00027 -0.00008 -0.00030 -0.00011 -0.00007 -0.00023 -0.00009 -0.00024 0.00009 0.00015 0.00011 0.00017 -0.00013 -0.00007 -0.00014 -0.00008 -0.00017 -0.00001 -0.00033 -0.00018 -0.00011 0.00004 -0.00036 -0.00020 0.00008 0.00002 0.00029 0.00024 0.00006 0.00000 0.00020 0.00014 0.00008 -0.00001 -0.00011 -0.00020 -0.00004 -0.00004 -0.00010 -0.00010 -0.00046 -0.00039 -0.00037 -0.00030 -0.00027 -0.00033 -0.00027 -0.00034 2.42763 2.63819 2.77580 2.77611 2.63819 2.77580 2.77611 2.71388 2.70774 2.71389 2.70773 2.69817 2.69574 2.75686 2.69816 2.69574 2.75686 2.64608 2.06677 2.64608 2.06677 2.65040 2.06612 2.65041 2.06613 2.07109 2.07109 2.07350 2.07350 2.09556 2.08104 2.09550 2.09563 2.09549 2.08102 2.08104 2.09547 2.09559 2.09556 2.08102 2.09556 2.59727 2.08070 2.59727 2.08070 2.80293 2.07557 2.80293 2.07557 2.09802 2.09550 2.08966 2.09802 2.09551 2.08966 2.11514 2.11883 2.04921 2.11515 2.11882 2.04922 2.03665 2.16136 2.08517 2.03665 2.16136 2.08517 2.11214 2.09705 2.07400 2.11215 2.09705 2.07399 2.10622 2.10093 2.07604 2.10621 2.10094 2.07604 2.12805 2.08581 2.06932 2.12805 2.08583 2.06931 2.13410 2.07148 2.07761 2.13410 2.07148 2.07761 1.95142 1.90990 1.95142 1.88241 1.88389 1.88223 1.95048 1.95004 1.91027 1.88331 1.88374 1.88358 1.90989 1.95113 1.95172 1.88232 1.88233 1.88388 1.95028 1.91027 1.95024 1.88371 1.88331 1.88361 2.23815 2.03722 2.00782 2.23815 2.03722 2.00782 2.11894 2.12048 2.04377 2.11893 2.12048 2.04377 2.12938 2.12938 2.02443 0.00192 -3.13948 3.14117 -0.00023 1.05596 3.14034 -1.05868 -2.08330 0.00109 2.08525 -1.05657 1.05569 3.14092 2.08269 -2.08823 -0.00301 -0.00091 3.14048 3.13986 -0.00193 -3.13913 -1.05504 1.05959 0.00328 2.08736 -2.08119 1.05674 -3.14090 -1.05551 -2.08566 -0.00013 2.08527 -3.14156 0.00000 -0.00015 3.14141 3.14151 -0.00010 0.00010 -3.14151 3.14122 -0.00044 -0.00018 3.14135 -3.14122 0.00026 0.00018 -3.14153 0.00010 -3.14157 -3.14094 0.00057 -0.00015 -3.14155 3.14091 -0.00049 -0.00013 3.14093 -3.14115 -0.00010 0.00011 -3.14110 3.14101 -0.00020 -0.00011 3.14133 -3.14104 0.00040 0.00188 -3.13923 -3.14042 0.00165 0.00006 -3.14146 -3.14151 0.00016 0.00004 3.14124 -3.14149 -0.00028 0.00006 3.14146 -3.14152 -0.00012 -0.00004 -3.14148 -3.14151 0.00023 3.14056 -0.00056 -0.00051 3.14156 -3.14047 0.00082 0.00066 -3.14124 0.00121 -3.13981 -3.14084 0.00132 -0.00099 3.14004 3.14090 -0.00127 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000020 0.004659 0.000959 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.072357e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 4 16 17 5 18 19 8 10 9 11 12 14 20 13 15 21 12 25 13 26 14 27 15 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 22 45 23 46 24 47 24 48 1.2846 1.3961 1.4688 1.469 1.3961 1.4688 1.469 1.4361 1.4329 1.4361 1.4329 1.4278 1.4265 1.4589 1.4278 1.4265 1.4589 1.4003 1.0937 1.4003 1.0937 1.4026 1.0933 1.4026 1.0933 1.096 1.096 1.0973 1.0973 1.109 1.1012 1.1089 1.109 1.1089 1.1012 1.1012 1.1089 1.109 1.1089 1.1012 1.1089 1.3744 1.101 1.3744 1.101 1.4833 1.0984 1.4833 1.0984 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A80 A81 4 4 16 5 5 18 2 2 8 3 3 9 12 12 14 13 13 15 4 4 12 5 5 13 4 4 14 5 5 15 6 6 8 7 7 9 6 6 10 7 7 11 2 2 2 33 33 34 2 2 2 36 36 37 3 3 3 39 39 40 3 3 3 42 42 43 6 6 22 7 7 23 20 20 24 21 21 24 1 1 22 2 2 2 3 3 3 4 4 4 5 5 5 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 16 17 17 18 19 19 8 10 10 9 11 11 14 20 20 15 21 21 12 25 25 13 26 26 14 27 27 15 28 28 8 29 29 9 30 30 10 31 31 11 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 22 45 45 23 46 46 24 47 47 24 48 48 22 23 23 120.1924 120.0622 119.7452 120.191 120.0638 119.7452 121.1771 121.4036 117.4193 121.1759 121.4045 117.4196 116.6959 123.8375 119.4666 116.6961 123.8376 119.4663 121.013 120.1472 118.8398 121.0132 120.1472 118.8396 120.6724 120.3736 118.954 120.6719 120.3739 118.9542 121.9266 119.5091 118.5643 121.9262 119.5101 118.5637 122.2728 118.6872 119.04 122.273 118.687 119.04 111.8136 109.4318 111.8023 107.8574 107.9365 107.8406 111.7667 111.7219 109.4512 107.9062 107.9275 107.9179 109.4325 111.7878 111.8287 107.8452 107.8527 107.9352 111.7406 109.4509 111.7479 107.9287 107.9052 107.918 128.2362 116.7147 115.0491 128.2361 116.7144 115.0495 121.4092 121.4944 117.0964 121.4092 121.4943 117.0965 122.0088 122.0087 115.9825 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 16 16 17 17 4 4 4 17 17 17 4 4 4 16 16 16 18 18 19 19 5 5 5 19 19 19 5 5 5 18 18 18 2 2 10 10 2 2 8 8 3 3 11 11 3 3 9 9 14 14 20 20 12 12 20 20 12 12 14 14 15 15 21 21 13 13 21 21 13 13 15 15 4 4 25 25 5 5 26 26 4 4 27 27 5 5 28 28 6 6 45 45 7 7 46 46 20 20 47 47 21 21 48 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 4 4 4 4 16 16 16 16 16 16 17 17 17 17 17 17 5 5 5 5 18 18 18 18 18 18 19 19 19 19 19 19 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 20 20 20 20 13 13 13 13 15 15 15 15 21 21 21 21 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 8 10 8 10 33 34 35 33 34 35 36 37 38 36 37 38 9 11 9 11 39 40 41 39 40 41 42 43 44 42 43 44 12 25 12 25 14 27 14 27 13 26 13 26 15 28 15 28 8 29 8 29 10 31 10 31 22 45 22 45 9 30 9 30 11 32 11 32 23 46 23 46 6 29 6 29 7 30 7 30 6 31 6 31 7 32 7 32 24 47 24 47 24 48 24 48 1 23 1 23 1 22 1 0.1516 -179.8412 179.9524 -0.0403 60.5093 179.9451 -60.6471 -119.2921 0.1437 119.5514 -60.5774 60.4498 179.9161 119.2243 -119.7485 -0.2822 -0.0614 179.9264 179.8686 -0.1436 -179.8446 -60.4398 60.7154 0.2252 119.63 -119.2149 60.5412 -179.9673 -60.4847 -119.5284 -0.037 119.4457 -180.024 -0.0354 -0.031 179.9576 180.0183 0.0298 0.0253 -179.9632 179.9629 -0.055 -0.0254 179.9567 -179.9643 0.0369 0.0239 -179.9749 0.0117 -179.9838 -179.9552 0.0493 -0.0174 -180.0095 179.951 -0.0411 0.0083 179.9664 -179.9577 0.0004 0.0102 -179.9586 179.9712 0.0024 -0.0116 179.9763 -179.9744 0.0135 0.1151 -179.8608 -179.9249 0.0992 0.0127 -179.9918 -179.9761 0.0194 0.0084 179.9775 -179.9738 -0.0048 -0.0013 179.9908 -180.0126 -0.0205 -0.0057 -179.9936 -180.0069 0.0052 179.9358 -0.0315 -0.023 180.0097 -179.933 0.0494 0.0432 -179.9743 0.0957 -179.8755 -179.9356 0.0931 -0.0413 179.9299 179.9755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2374999999998 AuxInfo=1/0/N:16,17,18,19,12,14,13,15,20,21,8,10,9,11,22,23,6,7,4,5,24,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:48O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;s4;s5;s4;s5;s6s8;s7s9;s6s10;s7s11;s2;s2;s3;s3;s6;s7;s20;s21;s1s22s23;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.527916 0.000000 8.527945 15.185124 0.000000 7.113261 1.420125 13.924911 0.000000 7.113249 13.925072 1.420152 12.638513 0.000000 4.277756 4.253986 11.493897 2.838325 10.146876 0.000000 4.277755 11.494018 4.254001 10.146887 2.838315 7.509078 0.000000 6.547967 2.464801 12.737375 1.416213 11.491519 2.438101 9.121765 0.000000 6.547926 12.737716 2.464808 11.491697 1.416208 9.121878 2.438099 10.292877 0.000000 6.458429 2.465019 13.925323 1.417650 12.582542 2.439088 9.941069 2.434483 11.538548 0.000000 6.458462 13.925324 2.465043 12.582405 1.417643 9.940965 2.439085 11.538257 2.434479 12.369903 0.000000 5.199381 3.732262 11.492335 2.435572 10.214006 1.406939 7.773963 1.390160 9.060706 2.795379 10.200377 0.000000 5.199327 11.492655 3.732278 10.214190 2.435570 7.774084 1.406936 9.060739 1.390165 10.200651 2.795380 7.788390 0.000000 5.088539 3.731222 12.788474 2.435336 11.420437 1.409765 8.715553 2.795019 10.445851 1.388675 11.127166 2.416389 9.081623 0.000000 5.088577 12.788432 3.731250 11.420280 2.435333 8.715431 1.409760 10.445569 2.795019 11.127123 1.388681 9.081358 2.416389 9.853553 0.000000 9.362824 1.488251 15.388289 2.480587 14.198843 5.130851 11.934584 2.873052 12.945571 3.776147 14.329363 4.259217 11.777947 4.908012 13.274661 0.000000 9.299032 1.488269 16.396946 2.480706 15.106024 5.130698 12.579268 3.775121 13.968403 2.872901 15.015006 4.908256 12.686372 4.257345 13.823567 2.465176 0.000000 9.362697 15.388958 1.488259 14.199271 2.480552 11.934848 5.130788 12.945751 2.872998 14.329923 3.776100 11.778046 4.259163 13.275165 4.907958 15.486888 16.675328 0.000000 9.298980 16.397333 1.488276 15.106198 2.480680 12.579378 5.130654 13.968349 3.775096 15.015342 2.872850 12.686287 4.908229 13.823898 4.257299 16.675001 17.571901 2.465191 0.000000 2.817539 5.714283 10.349989 4.299172 8.970238 1.461223 6.241973 3.788290 8.050354 3.762756 8.649878 2.514874 6.670741 2.478042 7.379548 6.564010 6.548513 10.904327 11.359222 0.000000 2.817535 10.350067 5.714303 8.970244 4.299167 6.241968 1.461227 8.050277 3.788291 8.649941 3.762759 6.670659 2.514870 7.379628 2.478042 10.904162 11.359142 6.563948 6.548473 4.904379 0.000000 2.367772 6.607227 9.047176 5.215686 7.681320 2.496945 5.012755 4.392390 6.722224 4.929587 7.444077 3.003750 5.349325 3.742084 6.227568 7.258800 7.599526 9.571691 10.097667 1.344938 3.761348 0.000000 2.367771 9.047280 6.607176 7.681352 5.215664 5.012771 2.496936 6.722158 4.392418 7.444175 4.929538 5.349246 3.003790 6.227683 3.742022 9.571549 10.097627 7.258835 7.599533 3.761365 1.344934 2.516143 0.000000 1.221930 8.045441 8.045415 6.641569 6.641558 3.844777 3.844779 5.871525 5.871545 6.217742 6.217719 4.484085 4.484107 4.927057 4.927025 8.734528 8.973316 8.734540 8.973321 2.457776 2.457776 1.482338 1.482346 0.000000 7.315471 2.708748 12.862928 2.178911 11.681643 3.414164 9.481739 1.087340 10.417419 3.427789 11.854997 2.141794 9.263633 3.882213 10.845355 2.533178 4.136897 12.958977 14.154515 4.655040 8.530213 5.042435 7.187107 6.516989 0.000000 7.315394 12.863382 2.708760 11.681916 2.178917 9.481907 3.414152 10.417502 1.087338 11.855375 3.427788 9.263662 2.141785 10.845704 3.882210 12.958900 14.154685 2.533150 4.136898 8.530317 4.655027 7.187208 5.042467 6.517004 10.430130 0.000000 7.173366 2.707802 14.898120 2.179956 13.539383 3.416185 10.852246 3.427516 12.531136 1.087589 13.267207 3.882819 11.179458 2.141311 11.994253 4.136989 2.532346 15.338547 15.952577 4.618978 9.520496 5.862199 8.361048 7.067437 4.340233 12.880417 0.000000 7.173404 14.897996 2.707846 13.539122 2.179964 10.852054 3.416171 12.530729 3.427517 13.267094 1.087586 11.179086 3.882817 11.994200 2.141299 15.337824 15.952079 4.136974 2.532312 9.520369 4.618966 8.360884 5.862116 7.067383 12.879918 4.340244 14.134812 0.000000 5.058267 4.606630 10.593257 3.420174 9.355854 2.164009 7.051985 2.146274 8.151404 3.887134 9.445923 1.091761 6.927674 3.408788 8.403844 4.885670 5.873607 10.816228 11.834329 2.743982 6.078007 2.705818 4.735507 4.139805 2.452806 8.289497 4.974579 10.456890 0.000000 5.058176 10.593746 4.606639 9.356215 3.420171 7.052234 2.164009 8.151626 2.146277 9.446342 3.887133 6.927841 1.091759 8.404228 3.408786 10.816378 11.834632 4.885613 5.873580 6.078175 2.743978 4.735700 2.705920 4.139856 8.289672 2.452792 10.457393 4.974575 6.013535 0.000000 4.852292 4.605395 12.977230 3.420111 11.581567 2.167053 8.800562 3.886832 10.709249 2.144713 11.158603 3.408665 9.324459 1.091819 9.834994 5.873319 4.883594 13.563201 13.924644 2.683027 7.397588 4.026507 6.370279 4.957640 4.974030 11.203582 2.452031 11.961113 4.315287 8.750947 0.000000 4.852374 12.977046 4.605423 11.581288 3.420106 8.800353 2.167051 10.708870 3.886830 11.158430 2.144716 9.324117 3.408664 9.834882 1.091817 13.562587 13.924170 5.873263 4.883540 7.397449 2.683029 6.370100 4.026419 4.957591 11.203147 4.974025 11.961025 2.452012 8.750520 4.315285 9.697350 0.000000 9.422241 2.177582 15.347984 2.863571 14.177396 5.292071 11.936814 3.114698 12.938216 4.086765 14.305929 4.407243 11.783050 5.133761 13.261363 1.101425 2.879227 15.478765 16.653087 6.677442 10.922136 7.335549 9.604221 8.789778 2.748869 12.953541 4.475704 15.305213 4.969576 10.836314 6.089632 13.547214 0.000000 10.400412 2.127525 16.407489 3.398259 15.229282 6.144780 12.988110 3.923923 13.960420 4.582151 15.381609 5.313782 12.808236 5.811967 14.334474 1.102499 2.623882 16.465361 17.701005 7.590849 11.963664 8.312244 10.628815 9.788136 3.549897 13.944232 4.751001 16.395605 5.938881 11.832550 6.721108 14.627942 1.789017 0.000000 9.148662 2.130496 14.708602 2.735083 13.556155 5.034948 11.405854 2.623278 12.263349 4.137906 13.771578 3.956121 11.145613 5.079980 12.776118 1.104785 3.404497 14.726156 16.019131 6.403165 10.460005 6.928559 9.115870 8.409626 1.950082 12.211911 4.695931 14.804112 4.392016 10.146420 6.117837 13.137535 1.790990 1.771906 0.000000 9.350019 2.177630 16.520591 2.864571 15.231244 5.293319 12.685554 4.085342 14.123857 3.117392 15.103893 5.134451 12.835428 4.407486 13.900450 2.878311 1.101418 16.856271 17.695619 6.661221 11.450777 7.728301 10.213594 9.067010 4.473706 14.337896 2.753157 16.021043 6.089711 12.012840 4.970396 13.969310 2.869646 3.129502 3.908741 0.000000 9.035646 2.130730 16.462745 2.734630 15.136252 5.033552 12.531368 4.136534 14.047824 2.620536 14.965211 5.078982 12.732855 3.952114 13.732463 3.404904 1.104872 16.794622 17.578231 6.374816 11.254845 7.525124 10.036686 8.827036 4.696217 14.298099 1.945138 15.872114 6.117150 11.928475 4.387216 13.766669 3.909319 3.580551 4.207141 1.790916 0.000000 10.346499 2.127512 17.294867 3.398210 16.022741 6.144367 13.543597 4.581766 14.851665 3.922950 15.979924 5.812608 13.593392 5.311343 14.810372 2.624775 1.102492 17.514674 18.492570 7.578017 12.352042 8.591400 11.073396 9.987315 4.752250 14.989559 3.547262 16.933391 6.722137 12.709193 5.935809 14.941246 3.132407 2.300691 3.580146 1.789092 1.771863 0.000000 10.400474 16.408049 2.127554 15.229623 3.398306 12.988361 6.144858 13.960558 3.924052 15.382075 4.582137 12.808335 5.313915 14.334917 5.811992 16.465248 17.701178 1.102495 2.623647 11.963868 7.590938 10.629004 8.312379 9.788269 13.944276 3.550102 16.396209 4.750950 11.832453 5.939047 14.628489 6.721105 16.431183 17.439665 15.695561 17.865870 17.843252 18.534698 0.000000 9.149087 14.709156 2.130454 13.556540 2.735339 11.406246 5.035352 12.263546 2.623727 13.772113 4.138121 11.145818 3.956589 12.776674 5.080292 14.726042 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3.285358 10.867973 6.605501 9.501751 7.253597 8.726980 12.944012 2.324221 15.335224 4.678248 10.791094 4.670277 13.538592 6.183169 14.977993 16.528532 15.079768 16.809588 16.899549 17.499565 1.786267 0.000000 9.443375 15.395933 2.144434 14.210658 2.823762 11.892112 5.230700 12.934271 2.872413 14.326294 4.180124 11.753581 4.200014 13.254701 5.174293 15.462972 16.686585 1.108981 3.283357 10.871789 6.609793 9.506232 7.258412 8.731380 12.947760 2.326625 15.337620 4.680100 10.795619 4.674169 13.541361 6.186597 15.088462 16.531419 14.976222 16.907215 16.806368 17.501499 1.786443 1.793541 0.000000 9.273488 16.813260 2.143471 15.492357 2.819326 12.799585 5.231414 14.412687 4.178697 15.260772 2.869231 13.074948 5.176600 13.993384 4.200432 17.186133 17.929473 3.284268 1.108924 11.507222 6.578515 10.257795 7.754978 9.052539 14.694149 4.675080 16.145617 2.328400 12.308390 6.183154 13.984963 4.687023 16.811296 18.285242 16.902658 17.922988 18.006610 18.875000 3.347805 3.762511 4.166279 0.000000 10.447491 17.610821 2.109048 16.327092 3.387323 13.729579 6.204275 15.169051 4.576185 16.206990 3.964011 13.872375 5.828194 14.987888 5.365188 17.873570 18.794509 2.575373 1.101234 12.502431 7.636962 11.197325 8.707539 10.092336 15.353586 4.732012 17.137604 3.620834 13.028638 6.724717 15.064124 6.007807 17.502962 18.967505 17.498322 18.876131 18.870192 19.700544 2.132569 3.350347 3.346935 1.787253 0.000000 9.272958 16.810269 2.143577 15.489714 2.819068 12.797794 5.231378 14.410539 4.177356 15.258106 2.870480 13.073226 5.175605 13.991101 4.201362 17.183572 17.926209 3.283858 1.108944 11.505828 6.578421 10.256966 7.754758 9.052025 14.692142 4.672879 16.142706 2.331251 12.307149 6.181591 13.982658 4.688529 16.904423 18.282437 16.804980 18.009267 17.913878 18.871400 3.349232 4.166966 3.759338 1.793213 1.787147 0.000000 2.483006 6.295378 10.765532 4.924051 9.374922 2.187487 6.496885 4.660052 8.596359 4.069702 8.841550 3.501941 7.197237 2.668201 7.482033 7.321849 6.948028 11.474054 11.666150 1.101050 5.065420 2.093498 4.092284 2.627362 5.616277 9.206910 4.723251 9.607847 3.874505 6.788100 2.393764 7.303411 7.379587 8.300783 7.380788 6.824195 6.820922 8.026715 12.550789 11.315428 11.318789 11.603217 12.698654 11.601649 0.000000 2.483005 10.765545 6.295369 9.374933 4.924038 6.496894 2.187484 8.596370 4.660042 8.841554 4.069696 7.197249 3.501937 7.482041 2.668193 11.474135 11.666116 7.321786 6.948072 5.065428 1.101050 4.092290 2.093502 2.627367 9.206921 5.616270 9.607851 4.723245 6.788097 3.874518 7.303424 2.393750 11.317688 12.550857 11.316752 11.604521 11.600242 12.698635 8.300742 7.378253 7.381951 6.822671 8.026750 6.822563 4.914947 0.000000 3.372306 6.620713 8.941446 5.310833 7.638290 2.858828 5.088756 4.236304 6.531242 5.287211 7.558486 2.876538 5.195893 4.261014 6.426110 7.077329 7.776146 9.329866 10.102382 2.161627 4.031037 1.098355 2.657340 2.211511 4.682929 6.865477 6.304708 8.538097 2.233173 4.438341 4.749994 6.716267 6.865402 8.175715 6.865003 7.904920 7.902640 8.692302 10.431091 9.052234 9.057274 10.206945 11.018583 10.206356 3.093506 4.583595 0.000000 3.372308 8.941453 6.620700 7.638289 5.310831 5.088760 2.858824 6.531239 4.236304 7.558480 5.287215 5.195895 2.876536 6.426113 4.261011 9.329941 10.102354 7.077251 7.776170 4.031041 2.161627 2.657343 1.098357 2.211514 6.865471 4.682931 8.538091 6.304711 4.438327 2.233191 6.716276 4.749985 9.055696 10.431167 9.054022 10.208277 10.204930 11.018580 8.175640 6.862377 6.867816 7.903882 8.692300 7.903762 4.583592 3.093509 2.327501 0.000000 0.8161153 0.0485274 0.0458578 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= 260 260 260 260 260 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 18528 NPrTT= 94104 LenC2= 12353 LenP2D= 38394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.04D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 258 258 258 258 258 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -997.554747244844 -997.547505365107 0.007241879736 -997.716627144403 -0.169121779295 -996.100484875751 1.616142268652 -997.857334590605 -1.756849714854 -997.942997351289 -0.085662760684 -997.959395372320 -0.016398021032 -997.962600321279 -0.003204948958 -997.963307890370 -0.000707569091 -997.963334668640 -0.000026778271 -997.963337360027 -0.000002691386 -997.963288029724 0.000049330302 -997.963288353780 -0.000000324056 -997.963288355303 -0.000000001522 -997.963288615275 -0.000000259972 -997.963288632740 -0.000000017465 -997.963288633906 -0.000000001166 -997.963288634103 -0.000000000197 -997.963288634149 -0.000000000046 -997.963288634124 0.000000000026 -997.963288634 20 9.936653454595e+02 -5.750686040215e+03 2.044184895833e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.88724736e-03 2.11529330e+00 -4.85172457e-02 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 8 7 7 6 6 6 6 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 1 1 1 1 1 1 1 1 -0.000076262 -0.082087376 0.001904428 0.007753170 0.001976257 0.020648976 -0.007721509 0.000962745 -0.020744583 0.015478300 0.005199410 -0.010440132 -0.015453786 0.005787353 0.010191616 -0.013060183 -0.010331166 0.000088295 0.013050889 -0.010372298 0.000403636 -0.002518007 0.005674637 0.000955988 0.002530709 0.005598408 -0.001238312 0.006595285 -0.002178377 0.000120300 -0.006606619 -0.002198145 -0.000002357 -0.003011095 0.008181963 0.001210156 0.003021477 0.008141473 -0.001602560 0.000061322 -0.006308644 0.000897902 -0.000078870 -0.006340669 -0.000590268 -0.002397612 0.000913297 -0.014523783 -0.001833386 -0.000278820 -0.014739955 0.002364505 0.001642107 0.014462651 0.001849438 0.000396266 0.014749888 0.027293938 -0.007392920 -0.000917958 -0.027310692 -0.007293159 0.001276026 -0.023516022 0.002896526 0.000837885 0.023522163 0.002811905 -0.001006313 0.000061606 0.069439781 -0.001616096 -0.000919990 0.003042089 0.000665742 0.000909405 0.003009085 -0.000813076 0.001531623 -0.002490868 0.000129169 -0.001541765 -0.002514729 0.000007076 -0.000972826 0.002048405 0.000535181 0.000970279 0.002026619 -0.000643086 -0.001127504 -0.003233292 0.000011052 0.001124996 -0.003235695 0.000143215 -0.001256881 -0.001266488 0.006345522 0.000857508 -0.001526465 -0.000336380 0.002732598 0.000272105 0.001116816 -0.001406147 -0.001067457 0.006336072 0.001998361 0.001780975 0.001287959 -0.000609169 0.001674392 -0.000070801 -0.000843741 -0.001522365 0.000423710 -0.002723988 0.000225963 -0.001116087 0.001238063 -0.001566616 -0.006289041 -0.002028608 0.001737670 -0.001386438 0.000615308 0.001684067 -0.000017500 0.001429781 -0.001378393 -0.006274483 -0.004540209 0.001705799 -0.000275155 0.004549716 0.001706727 0.000190989 0.000614998 0.007016133 -0.000324959 -0.000600563 0.007031785 0.000029077 0.082087376 0.011276365 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -997.983985020667 -997.984018909913 -0.000033889247 -997.984018206916 0.000000702997 -997.984019049917 -0.000000843001 -997.984019063940 -0.000000014023 -997.984019074974 -0.000000011034 -997.984019076758 -0.000000001784 -997.984019076834 -0.000000000076 -997.984019076853 -0.000000000019 -997.984019076869 -0.000000000016 -997.984019077 10 9.927991440393e+02 -5.712700918179e+03 2.025835500351e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306110. IVT= 270934 IEndB= 270934 NGot= 939524096 MDV= 73286627 LenX= 73286627 LenY= 73203242 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.701280 -14.031194 -14.031193 -9.948507 -9.948503 -9.944042 -9.936661 -9.936659 -9.936117 -9.936116 -9.900933 -9.900930 -9.900141 -9.900137 -9.899654 -9.899653 -9.899594 -9.899590 -9.897304 -9.897301 -9.894019 -9.894012 -9.879882 -9.879872 -0.891268 -0.874121 -0.874109 -0.768211 -0.768161 -0.709637 -0.705809 -0.681829 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13252 0.85921 0.97153 0.86778 1.32778 1.03704 1.00226 0.47853 0.22692 0.37994 1.15908 0.83122 0.80823 0.70092 0.94164 0.93254 1.22028 0.07339 0.04488 0.43643 1.15908 0.83122 0.80823 0.70090 0.94163 0.93259 1.22026 0.07334 0.04496 0.43639 1.17442 0.81407 0.76659 0.33049 0.84730 0.93039 0.78520 -0.09434 -0.14721 0.19344 1.17442 0.81407 0.76659 0.33049 0.84744 0.93023 0.78522 -0.09443 -0.14709 0.19340 1.17432 0.81396 0.75297 0.41696 0.91259 0.90795 0.79755 -0.14434 -0.37119 0.21667 1.17432 0.81396 0.75297 0.41696 0.91259 0.90793 0.79757 -0.14453 -0.37091 0.21659 1.17431 0.81404 0.74459 0.54448 0.90577 0.92755 0.80110 0.00700 0.15452 0.28582 1.17431 0.81404 0.74459 0.54448 0.90571 0.92759 0.80112 0.00691 0.15463 0.28579 1.17430 0.81407 0.74315 0.55140 0.93675 0.89583 0.80523 0.10849 0.05674 0.28531 1.17430 0.81407 0.74315 0.55139 0.93678 0.89579 0.80524 0.10872 0.05655 0.28527 1.17439 0.81394 0.75043 0.57768 0.93461 0.92566 0.74688 0.14088 0.10274 0.23785 1.17439 0.81394 0.75043 0.57768 0.93464 0.92560 0.74691 0.14105 0.10262 0.23782 1.17441 0.81395 0.75214 0.57711 0.92169 0.93856 0.74152 0.08607 0.17251 0.24588 1.17441 0.81395 0.75214 0.57711 0.92167 0.93855 0.74155 0.08596 0.17263 0.24587 1.17426 0.81439 0.73357 0.70588 0.95455 0.77896 0.95264 0.22955 0.08754 0.21609 1.17426 0.81439 0.73362 0.70606 0.82950 0.90329 0.95315 0.14041 0.17436 0.21672 1.17426 0.81439 0.73357 0.70588 0.95467 0.77888 0.95261 0.22960 0.08751 0.21607 1.17426 0.81439 0.73362 0.70606 0.82921 0.90358 0.95315 0.14017 0.17460 0.21672 1.17443 0.81388 0.75833 0.56366 0.92579 0.95878 0.70813 -0.00396 0.18476 0.21906 1.17443 0.81388 0.75833 0.56366 0.92584 0.95871 0.70814 -0.00387 0.18467 0.21906 1.17437 0.81393 0.74881 0.54938 0.91647 0.91711 0.78233 0.03264 0.11718 0.28359 1.17437 0.81393 0.74881 0.54938 0.91651 0.91707 0.78233 0.03255 0.11727 0.28359 1.17458 0.81385 0.78532 0.33874 0.93396 0.85301 0.69756 0.05906 0.00987 0.18422 0.51818 0.24666 0.51818 0.24666 0.51800 0.24489 0.51800 0.24489 0.51775 0.25769 0.51775 0.25769 0.51570 0.25101 0.51570 0.25101 0.51067 0.25264 0.51329 0.26863 0.51071 0.25256 0.51049 0.25204 0.51054 0.25183 0.51331 0.26934 0.51329 0.26863 0.51070 0.25249 0.51067 0.25271 0.51052 0.25195 0.51331 0.26934 0.51051 0.25192 0.50981 0.22105 0.50981 0.22105 0.51724 0.28153 0.51724 0.28153 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O N N C C C C 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 H H H H H H H H -0.283503 -0.148608 -0.148602 0.399650 0.399659 0.522560 0.522558 -0.359187 -0.359187 -0.371271 -0.371274 -0.405072 -0.405080 -0.423850 -0.423845 -0.647428 -0.645758 -0.647439 -0.645749 -0.302858 -0.302856 -0.335810 -0.335810 0.149831 0.235164 0.235165 0.237107 0.237106 0.224563 0.224564 0.233294 0.233293 0.236695 0.218085 0.236737 0.237467 0.237634 0.217355 0.218085 0.236810 0.236618 0.237522 0.217353 0.237577 0.269139 0.269138 0.201228 0.201229 0.00000 2.13712355e-03 2.49048614e+00 -6.42048089e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0054 6.3302 -0.1632 6.3323 -21.0591 -135.0517 -153.0398 -0.0868 0.1477 -0.2125 81.9910 -32.0015 -49.9896 -0.0868 0.1477 -0.2125 0.3198 10.9085 -12.2563 -0.3183 141.7976 -4.8507 -0.1427 -14.1778 -4.8950 0.3471 -17137.2690 -1785.6853 -194.5644 4.1779 -2.0228 8.7798 19.0866 -14.5002 19.7844 -4182.1355 -5007.6222 -346.1527 -15.2483 -3.6915 3.7532 0 -997.9840191 3.122E-9 2.611E-5 60.958335,-23.7923152,-37.1660198,-0.0645104,0.1097975,-0.1580112 C01 [X(C21H24N2O1)] 0.0021371 2.4904861 -0.0642048 @ -0.000000104 -0.000095370 0.000000353 -0.000032185 -0.000013599 0.000064938 0.000034080 -0.000025845 -0.000019809 -0.000003990 -0.000009227 -0.000007380 0.000003071 -0.000009284 0.000004044 -0.000044820 -0.000025103 -0.000007865 0.000045047 -0.000024820 0.000009520 -0.000042829 -0.000028708 0.000002019 0.000044270 -0.000028874 0.000001773 -0.000043053 0.000006442 0.000003847 0.000041811 0.000007538 -0.000005117 0.000025947 0.000009765 0.000011846 -0.000025560 0.000009173 -0.000009697 0.000026485 0.000021454 0.000005175 -0.000027310 0.000021984 -0.000007757 0.000038627 0.000036811 -0.000007243 0.000052971 -0.000000615 -0.000006446 -0.000039774 0.000050416 -0.000015210 -0.000049249 -0.000004456 -0.000003179 0.000063586 0.000022098 -0.000006530 -0.000064392 0.000022645 -0.000002773 -0.000038411 -0.000030663 -0.000001567 0.000038978 -0.000030350 0.000000832 0.000000016 0.000170544 -0.000004020 -0.000017360 -0.000012068 -0.000009132 0.000018022 -0.000012625 0.000012425 -0.000005691 -0.000005426 -0.000009366 0.000005334 -0.000005481 0.000000858 0.000000655 -0.000002602 -0.000003030 -0.000000234 -0.000002474 0.000004342 0.000002057 0.000003820 -0.000002765 -0.000001978 0.000004147 0.000000098 0.000015945 -0.000018878 -0.000012943 0.000005090 -0.000005337 0.000009127 -0.000001809 0.000008204 -0.000005286 -0.000018782 0.000017169 -0.000016511 0.000008557 -0.000005546 -0.000006908 -0.000000807 0.000007014 0.000001497 -0.000003936 -0.000006375 -0.000005126 0.000003924 0.000004165 0.000006433 -0.000020590 -0.000015239 0.000017634 -0.000005454 0.000003766 -0.000002520 -0.000001109 0.000007123 0.000011668 0.000014647 0.000011457 0.000007161 -0.000021392 -0.000003750 0.000001948 0.000021735 -0.000003869 -0.000002061 0.000003903 -0.000009487 0.000001955 -0.000003941 -0.000009663 0.000000746 296.2374999999998 AuxInfo=1/0/N:16,17,18,19,12,14,13,15,20,21,8,10,9,11,22,23,6,7,4,5,24,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:48O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;s4;s5;s4;s5;s6s8;s7s9;s6s10;s7s11;s2;s2;s3;s3;s6;s7;s20;s21;s1s22s23;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000291377 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C21H24N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2374999999998 0 1 AuxInfo=1/0/N:16,17,18,19,12,14,13,15,20,21,8,10,9,11,22,23,6,7,4,5,24,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:48O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;s4;s5;s4;s5;s6s8;s7s9;s6s10;s7s11;s2;s2;s3;s3;s6;s7;s20;s21;s1s22s23;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4246.inp" -scrdir="/scratch/" chk=000291377-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000291377 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 16 14 14 12 12 12 12 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 1 1 1 1 1 1 1 1 15.9949146 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 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 1.0078250 0 2 2 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000169 0.000026 0.020292 0.005506 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.531166e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1696.0822427617 288 672 288 86 86 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2374999999998 AuxInfo=1/0/N:16,17,18,19,12,14,13,15,20,21,8,10,9,11,22,23,6,7,4,5,24,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:48O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;s4;s5;s4;s5;s6s8;s7s9;s6s10;s7s11;s2;s2;s3;s3;s6;s7;s20;s21;s1s22s23;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.617620 0.000000 8.617608 15.516971 0.000000 7.223409 1.396053 14.243461 0.000000 7.223398 14.243470 1.396052 12.948877 0.000000 4.336711 4.291379 11.686257 2.895332 10.343170 0.000000 4.336705 11.686262 4.291372 10.343168 2.895327 7.614422 0.000000 6.671741 2.467212 13.070156 1.436100 11.812673 2.472656 9.324992 0.000000 6.671732 13.070162 2.467195 11.812668 1.436100 9.324993 2.472651 10.616890 0.000000 6.516937 2.467132 14.163234 1.432876 12.820754 2.477669 10.079098 2.451674 11.793938 0.000000 6.516932 14.163251 2.467138 12.820764 1.432873 10.079107 2.477675 11.793951 2.451675 12.535352 0.000000 5.323938 3.745633 11.783508 2.468872 10.500407 1.427815 7.955531 1.400269 9.346926 2.818317 10.429753 0.000000 5.323932 11.783508 3.745622 10.500399 2.468874 7.955528 1.427815 9.346920 1.400269 10.429737 2.818327 8.044184 0.000000 5.125773 3.744344 12.972311 2.463884 11.610383 1.426534 8.816643 2.810518 10.651102 1.402562 11.251068 2.429768 9.266842 0.000000 5.125765 12.972321 3.744344 11.610387 2.463876 8.816647 1.426536 10.651108 2.810513 11.251064 1.402564 9.266849 2.429770 9.941429 0.000000 9.495627 1.468832 15.765690 2.483729 14.552970 5.185186 12.157233 2.878475 13.299440 3.809861 14.613988 4.278684 12.084849 4.947210 13.503278 0.000000 9.384039 1.469005 16.715982 2.482257 15.412319 5.188157 12.766198 3.810282 14.290795 2.878961 15.240651 4.950913 12.971102 4.281516 13.998950 2.540969 0.000000 9.495556 15.765616 1.468812 14.552886 2.483694 12.157158 5.185125 13.299360 2.878405 14.613898 3.809834 12.084777 4.278614 13.503198 4.947167 15.879285 17.035122 0.000000 9.384080 16.716018 1.469003 15.412349 2.482274 12.766235 5.188196 14.290826 3.810281 15.240677 2.879014 12.971139 4.950932 13.998985 4.281570 17.035227 17.868608 2.540948 0.000000 2.881699 5.749505 10.499323 4.353501 9.130099 1.458942 6.324674 3.827009 8.212965 3.795068 8.760797 2.546974 6.818916 2.492206 7.460447 6.619301 6.600707 11.081294 11.508511 0.000000 2.881694 10.499329 5.749498 9.130100 4.353496 6.324675 1.458942 8.212966 3.827005 8.760791 3.795071 6.818919 2.546974 7.460446 2.492205 11.081368 11.508472 6.619237 6.600749 4.973850 0.000000 2.422888 6.714285 9.171483 5.338087 7.814694 2.549417 5.065019 4.504518 6.855554 5.018016 7.530908 3.106455 5.466815 3.802306 6.282218 7.381901 7.718013 9.717885 10.223442 1.374404 3.794897 0.000000 2.422885 9.171490 6.714276 7.814694 5.338083 5.065020 2.549415 6.855553 4.504518 7.530902 5.018020 5.466816 3.106455 6.282217 3.802304 9.717957 10.223406 7.381830 7.718048 3.794897 1.374404 2.515608 0.000000 1.284593 8.141058 8.141050 6.752681 6.752677 3.888716 3.888714 5.981581 5.981579 6.287632 6.287635 4.586155 4.586154 4.970830 4.970828 8.856383 9.073922 8.856313 9.073962 2.492813 2.492812 1.483317 1.483317 0.000000 7.458784 2.719490 13.245050 2.199138 12.044162 3.450554 9.714120 1.093699 10.778139 3.451847 12.151659 2.152762 9.578421 3.904005 11.085967 2.526325 4.182618 13.354418 14.525725 4.697873 8.713934 5.161074 7.340204 6.641083 0.000000 7.458777 13.245052 2.719466 12.044153 2.199139 9.714120 3.450550 10.778136 1.093701 12.151642 3.451849 9.578425 2.152760 11.085959 3.904001 13.354496 14.525696 2.526244 4.182594 8.713933 4.697871 7.340207 5.161075 6.641083 10.829167 0.000000 7.206067 2.724478 15.113727 2.198367 13.757125 3.454438 10.971887 3.453479 12.772570 1.093344 13.406399 3.911393 11.396008 2.155766 12.092940 4.187281 2.532560 15.610713 16.152713 4.647875 9.614745 5.943016 8.434941 7.123653 4.374604 13.167098 0.000000 7.206061 15.113746 2.724497 13.757138 2.198368 10.971897 3.454445 12.772586 3.453483 13.406401 1.093345 11.396025 3.911404 12.092945 2.155770 15.610804 16.152687 4.187278 2.532636 9.614751 4.647878 8.434947 5.943020 7.123655 13.167117 4.374607 14.242613 0.000000 5.228612 4.616742 10.926756 3.450946 9.682793 2.186636 7.273972 2.151623 8.469763 3.914171 9.723910 1.095971 7.214354 3.430686 8.637563 4.891795 5.917363 11.148918 12.163866 2.791996 6.263704 2.829659 4.889544 4.276326 2.451865 8.629068 5.007322 10.728385 0.000000 5.228623 10.926761 4.616721 9.682788 3.450943 7.273979 2.186645 8.469760 2.151617 9.723901 3.914180 7.214360 1.095971 8.637564 3.430694 11.148994 12.163838 4.891707 5.917367 6.263714 2.792012 4.889557 2.829677 4.276342 8.629064 2.451853 10.728376 5.007332 6.320816 0.000000 4.846068 4.624128 13.103108 3.451370 11.719401 2.177548 8.860060 3.907765 10.868010 2.159915 11.229072 3.426652 9.469098 1.097254 9.874415 5.921200 4.906510 13.743286 14.041488 2.688583 7.443715 4.062318 6.393002 4.971919 5.001256 11.397885 2.464488 12.001598 4.343324 8.949447 0.000000 4.846054 13.103114 4.624135 11.719403 3.451364 8.860059 2.177547 10.868012 3.907760 11.229065 2.159917 9.469101 3.426653 9.874411 1.097254 13.743360 14.041446 5.921165 4.906579 7.443711 2.688577 6.392996 4.062310 4.971911 11.397889 5.001252 12.001591 2.464494 8.949439 4.343332 9.686744 0.000000 9.441231 2.144250 15.396908 2.822183 14.211264 5.228156 11.891631 2.870960 12.934772 4.177883 14.326530 4.198004 11.753541 5.171652 13.254426 1.108962 3.283670 15.463915 16.687733 6.607301 10.870731 7.256037 9.504681 8.729319 2.326416 12.948558 4.677968 15.337916 4.672556 10.795498 6.183824 13.540812 0.000000 10.531623 2.108662 16.859164 3.388010 15.651157 6.202016 13.257447 3.963486 14.392407 4.575732 15.715002 5.362733 13.183427 5.825726 14.601100 1.101241 2.574960 16.956691 18.133337 7.650293 12.174153 8.459266 10.812856 9.928682 3.614546 14.433453 4.737161 16.710721 5.993036 12.242808 6.731420 14.831481 1.786479 0.000000 9.441811 2.144047 15.392593 2.822892 14.207393 5.229235 11.889210 2.870628 12.930495 4.179753 14.323596 4.198148 11.749931 5.173489 13.252215 1.108878 3.285062 15.458957 16.683475 6.608169 10.869241 7.256169 9.503509 8.729238 2.324636 12.943441 4.680392 15.335180 4.672125 10.791434 6.186040 13.539355 1.793548 1.786221 0.000000 9.274889 2.143851 16.814453 2.819980 15.493641 5.232525 12.800938 4.178491 14.414177 2.871216 15.261950 5.176844 13.076476 4.202253 13.994571 3.282771 1.108997 17.187446 17.930735 6.579808 11.508566 7.756181 10.259145 9.053877 4.673992 14.695800 2.331383 16.146709 6.182971 12.310146 4.689286 13.986034 3.758291 3.346807 4.166373 0.000000 9.271445 2.143198 16.808966 2.818374 15.488331 5.230161 12.796329 4.177538 14.408949 2.868386 15.256836 5.175293 13.071585 4.199413 13.989807 3.285379 1.108865 17.182009 17.924913 6.577015 11.504371 7.753451 10.255509 9.050576 4.673986 14.690390 2.328120 16.141524 6.181728 12.305299 4.686106 13.981468 4.166877 3.350220 3.763557 1.793220 0.000000 10.447462 2.109053 17.610811 3.387317 16.327087 6.204252 13.729563 4.576208 15.169047 3.963965 16.206985 5.828198 13.872363 5.365142 14.987873 2.575398 1.101236 17.873493 18.794532 7.636935 12.502411 8.707524 11.197311 10.092315 4.732066 15.353585 3.620754 17.137598 6.724743 13.028636 6.007739 15.064099 3.348812 2.132582 3.348499 1.787299 1.787084 0.000000 10.531570 16.859086 2.108656 15.651071 3.387991 13.257376 6.201971 14.392322 3.963423 15.714916 4.575731 13.183352 5.362671 14.601026 5.825709 16.956681 18.133231 1.101243 2.574954 12.174087 7.650246 10.812789 8.459205 9.928623 14.433365 3.614458 16.710635 4.737191 12.242726 5.992948 14.831417 6.731417 16.532413 18.030816 16.527586 18.286363 18.281070 18.967426 0.000000 9.439472 15.393349 2.143844 14.207759 2.821237 11.888514 5.226524 12.930764 2.869003 14.323582 4.177446 11.749678 4.195949 13.251712 5.170732 15.459829 16.684343 1.108869 3.285359 10.867973 6.605501 9.501752 7.253598 8.726980 12.944011 2.324221 15.335224 4.678249 10.791094 4.670278 13.538593 6.183169 14.977993 16.528533 15.079768 16.809589 16.899549 17.499565 1.786267 0.000000 9.443375 15.395933 2.144434 14.210658 2.823762 11.892111 5.230700 12.934271 2.872412 14.326294 4.180125 11.753580 4.200013 13.254701 5.174293 15.462971 16.686585 1.108982 3.283357 10.871788 6.609792 9.506232 7.258412 8.731380 12.947759 2.326625 15.337619 4.680100 10.795619 4.674168 13.541361 6.186597 15.088461 16.531419 14.976222 16.907215 16.806368 17.501498 1.786444 1.793542 0.000000 9.273488 16.813261 2.143472 15.492358 2.819326 12.799585 5.231414 14.412688 4.178697 15.260772 2.869232 13.074948 5.176600 13.993383 4.200433 17.186133 17.929474 3.284268 1.108925 11.507222 6.578515 10.257796 7.754978 9.052540 14.694149 4.675081 16.145617 2.328401 12.308390 6.183154 13.984964 4.687023 16.811296 18.285242 16.902659 17.922989 18.006611 18.875000 3.347805 3.762511 4.166279 0.000000 10.447491 17.610822 2.109048 16.327092 3.387324 13.729579 6.204275 15.169051 4.576185 16.206990 3.964012 13.872375 5.828194 14.987888 5.365189 17.873570 18.794510 2.575373 1.101234 12.502431 7.636962 11.197326 8.707539 10.092337 15.353586 4.732012 17.137604 3.620834 13.028638 6.724717 15.064124 6.007807 17.502962 18.967505 17.498322 18.876131 18.870192 19.700544 2.132569 3.350347 3.346935 1.787253 0.000000 9.272958 16.810269 2.143577 15.489714 2.819068 12.797794 5.231378 14.410539 4.177355 15.258105 2.870481 13.073225 5.175605 13.991101 4.201363 17.183572 17.926209 3.283857 1.108943 11.505828 6.578422 10.256967 7.754757 9.052025 14.692141 4.672879 16.142706 2.331251 12.307150 6.181591 13.982658 4.688529 16.904423 18.282438 16.804980 18.009268 17.913879 18.871399 3.349232 4.166966 3.759338 1.793214 1.787147 0.000000 2.483005 6.295379 10.765531 4.924051 9.374920 2.187488 6.496884 4.660052 8.596359 4.069702 8.841549 3.501941 7.197236 2.668201 7.482032 7.321849 6.948028 11.474054 11.666150 1.101049 5.065420 2.093497 4.092284 2.627361 5.616277 9.206909 4.723252 9.607847 3.874505 6.788099 2.393764 7.303411 7.379587 8.300783 7.380788 6.824196 6.820923 8.026715 12.550789 11.315428 11.318788 11.603217 12.698653 11.601649 0.000000 2.483006 10.765546 6.295368 9.374933 4.924037 6.496894 2.187484 8.596371 4.660043 8.841554 4.069695 7.197249 3.501937 7.482041 2.668193 11.474134 11.666116 7.321785 6.948072 5.065428 1.101050 4.092291 2.093502 2.627367 9.206921 5.616269 9.607851 4.723245 6.788098 3.874518 7.303424 2.393750 11.317687 12.550857 11.316752 11.604521 11.600242 12.698635 8.300742 7.378253 7.381951 6.822671 8.026750 6.822563 4.914947 0.000000 3.372306 6.620713 8.941446 5.310833 7.638290 2.858827 5.088757 4.236304 6.531243 5.287211 7.558486 2.876537 5.195894 4.261013 6.426110 7.077328 7.776146 9.329866 10.102383 2.161627 4.031037 1.098355 2.657340 2.211511 4.682928 6.865477 6.304707 8.538097 2.233174 4.438341 4.749993 6.716267 6.865402 8.175715 6.865003 7.904919 7.902640 8.692301 10.431091 9.052234 9.057274 10.206946 11.018584 10.206357 3.093505 4.583595 0.000000 3.372308 8.941453 6.620700 7.638288 5.310831 5.088759 2.858824 6.531238 4.236305 7.558479 5.287215 5.195894 2.876537 6.426112 4.261011 9.329940 10.102354 7.077252 7.776171 4.031040 2.161627 2.657343 1.098357 2.211515 6.865470 4.682931 8.538091 6.304712 4.438327 2.233191 6.716276 4.749986 9.055695 10.431166 9.054022 10.208277 10.204930 11.018579 8.175640 6.862377 6.867816 7.903882 8.692301 7.903762 4.583592 3.093510 2.327501 0.000000 C21H24N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2374999999998 AuxInfo=1/0/N:16,17,18,19,12,14,13,15,20,21,8,10,9,11,22,23,6,7,4,5,24,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:48O1NNC3C3C3C3C3C3C3C3C3C3C3C3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;;;s4;s5;s4;s5;s6s8;s7s9;s6s10;s7s11;s2;s2;s3;s3;s6;s7;s20;s21;s1s22s23;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8161153 0.0485274 0.0458578 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= 18528 NPrTT= 94104 LenC2= 12353 LenP2D= 38394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.04D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 258 258 258 258 258 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -997.573114793869 -997.253053211310 0.320061582559 -997.573094555451 -0.320041344141 -997.611676592024 -0.038582036573 -997.935118288082 -0.323441696058 -997.965063951754 -0.029945663672 -997.979990652362 -0.014926700609 -997.982947936832 -0.002957284470 -997.983638201625 -0.000690264793 -997.983790461024 -0.000152259398 -997.983795947820 -0.000005486796 -997.984020156916 -0.000224209096 -997.984017801982 0.000002354934 -997.984020750661 -0.000002948679 -997.984020724211 0.000000026450 -997.984020786556 -0.000000062345 -997.984020789820 -0.000000003264 -997.984020790435 -0.000000000615 -997.984020790446 -0.000000000011 -997.984020790456 -0.000000000010 -997.984020790 20 9.927991355533e+02 -5.712700868576e+03 2.025835469471e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306590. IVT= 271414 IEndB= 271414 NGot= 939524096 MDV= 73286147 LenX= 73286147 LenY= 73202762 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= 41616 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523324 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878049484. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 4.11D+03 5.95D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 6.95D+02 7.78D+00. 144 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 2.52D+00 1.83D-01. 144 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 8.86D-04 4.05D-03. 89 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 6.79D-08 2.01D-05. 13 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 4.49D-12 2.11D-07. 2 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 1.52D-15 4.65D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 680 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 403.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 840.354 0.000 254.160 -0.025 -0.085 116.211 1499.771 -0.002 551.869 -0.180 -0.187 178.532 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3922S 2018-04-11T07:54:22.000+02:00 -18.70128 -14.03119 -14.03119 -9.94851 -9.94850 -9.94404 -9.93666 -9.93666 -9.93612 -9.93612 -9.90093 -9.90093 -9.90014 -9.90014 -9.89965 -9.89965 -9.89959 -9.89959 -9.89730 -9.89730 -9.89402 -9.89401 -9.87988 -9.87987 -0.89127 -0.87412 -0.87411 -0.76821 -0.76816 -0.70964 -0.70581 -0.68183 -0.68180 -0.67042 -0.66035 -0.65987 -0.65700 -0.61642 -0.60115 -0.56292 -0.54649 -0.54440 -0.52980 -0.51170 -0.48934 -0.47851 -0.47273 -0.45208 -0.44413 -0.42812 -0.42319 -0.42224 -0.42104 -0.42104 -0.40086 -0.40035 -0.38234 -0.38219 -0.37478 -0.37413 -0.37209 -0.37130 -0.37130 -0.36068 -0.35269 -0.34575 -0.34569 -0.34173 -0.33173 -0.32859 -0.32232 -0.31930 -0.31462 -0.30194 -0.29732 -0.28470 -0.28136 -0.27428 -0.26639 -0.22209 -0.22209 -0.21527 -0.20767 -0.16340 -0.16302 -0.15747 -0.08679 -0.04411 -0.03120 -0.02982 0.00543 0.03797 0.06397 0.06398 0.07540 0.07700 0.07961 0.08923 0.08947 0.09490 0.09516 0.10949 0.12315 0.12374 0.12437 0.12931 0.13114 0.13516 0.13574 0.13576 0.13591 0.13810 0.14098 0.15658 0.16327 0.16474 0.17619 0.17847 0.17847 0.18205 0.19371 0.19462 0.21017 0.21021 0.21022 0.21394 0.22529 0.22717 0.23389 0.23455 0.24694 0.25200 0.26447 0.27014 0.27503 0.27627 0.28292 0.29100 0.29363 0.29855 0.31024 0.31057 0.31744 0.31789 0.31947 0.32159 0.32235 0.32977 0.33009 0.33174 0.33299 0.34205 0.34329 0.34788 0.34986 0.36029 0.36305 0.36429 0.36629 0.37029 0.37891 0.37922 0.38243 0.38304 0.39695 0.39751 0.40355 0.40556 0.41337 0.42430 0.42630 0.43721 0.43869 0.43895 0.43984 0.44083 0.44677 0.44903 0.45200 0.46224 0.48068 0.48380 0.49702 0.50018 0.50606 0.51115 0.52299 0.52332 0.52500 0.52648 0.54699 0.57460 0.58170 0.59746 0.60123 0.60712 0.62329 0.64446 0.65685 0.66151 0.66291 0.67553 0.68051 0.68095 0.72639 0.73210 0.75526 0.75838 0.76343 0.77766 0.77779 0.80083 0.82600 0.82928 0.84512 0.84585 0.90069 0.90664 0.91750 0.92614 0.93336 0.93520 0.95983 0.96822 0.97879 0.98176 1.01087 1.01684 1.01948 1.04494 1.04811 1.04851 1.04854 1.04958 1.05748 1.07029 1.09313 1.09318 1.09494 1.10353 1.10901 1.12070 1.12571 1.12772 1.14559 1.15178 1.16630 1.20457 1.20749 1.27124 1.28022 1.30393 1.30793 1.32557 1.36747 1.36900 1.37068 1.44468 1.46801 1.46885 1.50023 1.55582 1.56773 1.70072 22.27937 22.38707 22.48459 22.51945 22.51960 22.53089 22.55220 22.56331 22.56335 22.58108 22.58142 22.60751 22.62097 22.66278 22.71282 22.75839 22.75907 22.77242 22.78418 22.80009 22.81886 31.54472 31.54483 41.59207 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O N N C C C C 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 H H H H H H H H -0.283503 -0.148605 -0.148594 0.399644 0.399648 0.522563 0.522560 -0.359184 -0.359181 -0.371277 -0.371280 -0.405075 -0.405082 -0.423850 -0.423844 -0.647423 -0.645765 -0.647437 -0.645757 -0.302859 -0.302858 -0.335808 -0.335807 0.149829 0.235166 0.235168 0.237109 0.237107 0.224565 0.224566 0.233295 0.233295 0.236689 0.218083 0.236741 0.237466 0.237639 0.217356 0.218083 0.236805 0.236622 0.237521 0.217355 0.237581 0.269139 0.269138 0.201229 0.201228 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 23 24 O N N C C C C C C C C C C C C C C C C C C C C C -0.283503 -0.148605 -0.148594 0.399644 0.399648 0.522563 0.522560 -0.124018 -0.124013 -0.134169 -0.134173 -0.180511 -0.180517 -0.190555 -0.190549 0.044091 0.046696 0.044072 0.046701 -0.033720 -0.033719 -0.134579 -0.134578 0.149829 0.00000 -4.00699421e-05 2.49130721e+00 2.48522045e-03 8.40353574e+02 -3.52545742e-04 2.54159783e+02 -2.47511261e-02 -8.49948840e-02 1.16210574e+02 -2.7082 -0.0022 0.0008 0.0016 2.6314 8.6479 20.4717 22.3426 24.9595 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1851 22.3419 24.9480 43.2964 62.1016 74.5898 76.6351 77.4126 97.0665 106.3098 109.3775 144.2411 144.6447 162.7511 169.3458 197.4510 197.8924 219.1694 224.5949 250.6960 256.3501 258.8827 277.7956 350.5786 382.4920 383.8306 391.7694 424.3404 424.3946 428.3842 461.9556 481.0154 515.8080 522.5840 523.8959 524.2773 538.4561 633.8957 636.1370 661.2534 675.1108 711.9745 737.5859 749.3909 751.2776 806.2664 806.8736 818.2027 825.5809 830.6214 857.7833 860.1969 901.3977 942.2220 942.7293 948.2310 948.8432 959.2019 959.6189 962.8654 994.7428 995.0685 1006.6246 1014.8736 1056.7814 1056.8284 1107.5533 1107.5665 1110.6133 1111.1762 1111.1859 1130.5103 1131.0062 1166.1686 1167.0636 1195.8615 1199.1887 1228.8991 1229.8367 1259.7184 1259.7507 1285.1045 1290.9444 1310.0700 1328.0033 1332.4139 1342.4477 1367.5113 1368.7857 1379.7898 1384.0589 1430.5238 1430.5356 1448.8063 1448.9051 1459.3596 1459.4558 1464.8811 1464.8842 1476.4498 1476.4539 1492.3728 1492.3937 1503.3042 1505.5028 1505.7440 1528.8210 1530.7188 1550.2288 1550.4908 1602.1163 1629.9529 1636.4933 1641.4242 2942.3478 2942.3983 2949.5466 2950.1890 3009.0262 3009.0854 3011.9868 3012.0372 3086.1576 3086.9769 3096.7880 3096.7922 3102.5811 3107.0963 3107.1308 3111.8194 3123.4423 3123.4936 3132.4701 3132.6913 3163.5370 3163.5829 3168.1111 3168.2583 3.7855 4.9726 3.0744 4.6339 5.6925 2.4149 2.2833 4.9140 3.6478 1.9868 1.6979 2.0382 5.6364 2.0287 4.6030 1.1272 1.1323 4.5877 2.5581 5.3737 2.1680 2.3905 3.8137 4.0777 3.4739 3.9149 3.4230 2.9381 2.9184 3.8983 3.8765 3.4255 2.2607 2.2308 3.6832 4.1367 4.0433 7.0609 6.9758 5.6310 3.4142 4.7413 3.1631 5.5322 3.9037 1.2736 1.2649 1.7138 1.8149 5.6031 4.1127 1.7366 2.0328 3.1140 3.1095 1.3623 1.3732 1.3504 1.3511 4.5774 2.9412 2.9022 1.2250 1.2131 1.4983 1.4986 1.2382 1.2381 2.2517 1.3249 1.3243 1.6205 1.5211 1.6958 1.6800 1.1654 1.1717 1.3885 1.2862 2.8623 2.8621 1.5610 2.4133 1.3977 1.4816 1.3703 2.2911 3.2207 4.0248 4.4539 4.2483 1.2765 1.2779 2.5624 2.5739 1.2550 1.2503 1.0398 1.0398 1.0456 1.0456 1.1050 1.1088 3.9686 1.1180 1.3446 2.6560 2.6313 6.1194 6.1701 5.2599 5.9593 6.1167 5.7129 1.0367 1.0367 1.0392 1.0393 1.0995 1.0995 1.1027 1.1027 1.0893 1.0895 1.0964 1.0964 1.0896 1.0943 1.0943 1.0894 1.0894 1.0893 1.0877 1.0876 1.0935 1.0935 1.0939 1.0939 0.0009 0.0015 0.0011 0.0051 0.0129 0.0079 0.0079 0.0174 0.0202 0.0132 0.0120 0.0250 0.0695 0.0317 0.0778 0.0259 0.0261 0.1298 0.0760 0.1990 0.0839 0.0944 0.1734 0.2953 0.2994 0.3398 0.3095 0.3117 0.3097 0.4215 0.4874 0.4670 0.3544 0.3589 0.5956 0.6699 0.6907 1.6717 1.6632 1.4507 0.9168 1.4160 1.0139 1.8305 1.2982 0.4878 0.4852 0.6760 0.7288 2.2776 1.7829 0.7571 0.9731 1.6288 1.6282 0.7217 0.7284 0.7320 0.7331 2.5003 1.7147 1.6931 0.7313 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