Gaussian 09 GINC-KIMIK2020 CBGUSER 000184860 EM64L-G09RevD.01 11-Oct-2017 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 314.2295999999998 0 1 AuxInfo=1/0/N:25,19,23,24,17,18,20,21,14,15,8,9,10,11,7,12,22,16,5,13,6,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:44OOON2C3C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s2;s1;s5;s5;s6s8;s6s9;s3s7;s2;s13;s13;;s14;s15;s17s18;s16;s16;s4s16;s20;s21;s23s24;s7;s7;s8;s9;s10;s11;s12;s12;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19288.inp" -scrdir="/scratch/" chk=000184860.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 000184860 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 16 16 16 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 5 6 6 7 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 5 7 6 13 4 12 22 8 9 10 11 12 26 27 10 28 11 29 30 31 32 33 14 15 17 34 18 35 20 21 22 19 36 19 37 38 23 39 24 40 41 25 42 25 43 44 1.3765 1.4604 1.4046 1.3902 1.3946 1.4601 1.3024 1.4143 1.4006 1.4055 1.3963 1.5282 1.1053 1.102 1.3877 1.0886 1.3989 1.0857 1.0897 1.0896 1.1113 1.1018 1.3986 1.4069 1.3988 1.0864 1.3928 1.087 1.4065 1.4042 1.4774 1.3973 1.09 1.4025 1.09 1.0869 1.3961 1.0888 1.3975 1.0911 1.1028 1.3995 1.0891 1.3979 1.0892 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 4 3 1 1 8 2 2 10 1 1 1 12 12 26 5 5 10 5 5 11 6 6 8 6 6 9 3 3 3 7 7 32 2 2 14 13 13 17 13 13 18 20 20 21 14 14 19 15 15 19 17 17 18 16 16 23 16 16 24 4 4 16 20 20 25 21 21 25 23 23 24 1 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 7 13 12 22 8 9 9 10 11 11 12 26 27 26 27 27 10 28 28 11 29 29 8 30 30 9 31 31 7 32 33 32 33 33 14 15 15 17 34 34 18 35 35 21 22 22 19 36 36 19 37 37 18 38 38 23 39 39 24 40 40 16 41 41 25 42 42 25 43 43 24 44 44 118.1424 118.3912 108.9738 111.4564 112.3798 125.4591 122.161 120.6339 116.3211 122.7674 102.502 109.3398 108.9127 111.6683 113.3624 110.6753 118.9545 119.3626 121.6824 118.7087 121.7493 119.5418 118.5851 120.0725 121.3414 118.8213 120.0732 121.1028 110.1238 100.7837 110.4458 111.5579 112.9539 110.3289 124.7472 112.7518 122.4814 118.0177 121.2548 120.7251 118.1187 119.8578 122.0234 119.7492 118.5243 121.725 120.7104 119.3601 119.9294 120.5809 119.6299 119.7891 120.0905 120.0777 119.8318 119.9293 120.2655 119.8046 119.944 119.9044 120.1514 119.8228 124.2572 115.9189 120.2188 119.8465 119.9346 120.2245 119.7644 120.0111 119.934 119.9935 120.0725 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 5 5 5 13 13 6 6 12 4 4 4 3 3 1 1 9 9 1 1 8 8 2 2 11 11 2 2 10 10 1 1 1 26 26 26 27 27 27 5 5 28 28 5 5 29 29 2 2 15 15 2 2 14 14 13 13 34 34 13 13 35 35 21 21 22 22 20 20 22 22 20 20 21 21 14 14 36 36 15 15 37 37 16 16 39 39 16 16 40 40 20 20 42 42 21 21 43 43 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 5 5 7 7 7 6 6 13 13 4 12 12 12 22 22 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 8 9 12 26 27 10 11 14 15 22 7 32 33 16 41 10 28 10 28 11 29 11 29 8 30 8 30 9 31 9 31 3 32 33 3 32 33 3 32 33 6 30 6 30 6 31 6 31 17 34 17 34 18 35 18 35 19 36 19 36 19 37 19 37 23 39 23 39 24 40 24 40 4 41 4 41 18 38 18 38 17 38 17 38 25 42 25 42 25 43 25 43 24 44 24 44 23 44 23 44 -179.2416 0.8623 -179.1107 -60.5141 60.5363 -66.3792 119.5085 -11.1163 170.464 179.3987 76.4318 -165.6535 -49.01 179.9114 0.3116 179.9764 0.2348 -0.1235 -179.8651 179.6555 -0.1934 -0.231 179.92 -173.6176 6.0185 0.1049 179.741 173.5144 -5.8961 -0.4604 -179.8709 127.6204 16.5805 -108.3782 10.6776 -100.3623 134.679 -115.1584 133.8017 8.843 0.1861 -179.4452 179.9214 0.2901 0.5088 179.913 -179.6388 -0.2346 -178.3756 1.0597 -0.1032 179.3321 178.4548 -1.4261 -0.006 -179.8868 0.0551 179.9413 -179.3833 0.5029 0.1648 -179.9348 -179.9571 -0.0567 -0.1482 -179.8681 -179.7073 0.5728 0.0227 179.9013 179.5672 -0.5542 -157.1328 22.4995 23.3173 -157.0504 0.1 -179.984 -179.7856 0.1304 -0.2133 179.8705 179.8864 -0.0298 0.191 -179.8358 179.9122 -0.1146 0.0607 -179.967 -179.8176 0.1548 -0.1077 179.8821 179.9191 -0.0911 -0.0187 179.9915 -179.991 0.0193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 264 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 44 44 44 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= 17766 NPrTT= 91533 LenC2= 12312 LenP2D= 38057. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.88D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00211 0.00456 0.00655 0.00929 0.01481 0.01601 0.01730 0.01946 0.02015 0.02022 0.02031 0.02048 0.02058 0.02071 0.02077 0.02079 0.02087 0.02093 0.02096 0.02104 0.02106 0.02107 0.02108 0.02113 0.02115 0.02116 0.02120 0.02122 0.02127 0.02138 0.02139 0.02164 0.02288 0.02565 0.02709 0.04562 0.05110 0.05569 0.05708 0.05964 0.10878 0.11556 0.13507 0.13864 0.15760 0.15964 0.15994 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16009 0.16012 0.16014 0.16041 0.16108 0.21607 0.21967 0.21997 0.22000 0.22002 0.22031 0.22251 0.22975 0.23040 0.23440 0.23492 0.23869 0.24071 0.24976 0.25040 0.25196 0.25698 0.26240 0.29442 0.30742 0.32501 0.33130 0.33452 0.33480 0.33533 0.34093 0.34694 0.34745 0.34814 0.34838 0.34872 0.34908 0.34925 0.34926 0.34952 0.34983 0.35034 0.35173 0.35203 0.35406 0.35620 0.37263 0.39602 0.40993 0.41400 0.41454 0.41717 0.41764 0.42337 0.44532 0.44663 0.45007 0.45142 0.45293 0.45344 0.45646 0.45749 0.45837 0.45984 0.46097 0.46396 0.46945 0.49147 0.49822 0.51965 0.69073 RFO step: Lambda=-2.16760793D-08. 1 2 3 0.00180994 0.00000114 0.00000000 0.00000030 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 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 2.65733 2.77629 2.68654 2.67753 2.77517 2.78515 2.48675 2.67905 2.67691 2.67727 2.66031 2.89546 2.09533 2.09324 2.65745 2.06756 2.67084 2.06661 2.06815 2.06729 2.08339 2.08596 2.67431 2.67120 2.67079 2.06789 2.66657 2.06769 2.68798 2.69297 2.77870 2.67228 2.07087 2.67517 2.07048 2.06935 2.66714 2.07327 2.66013 2.06890 2.08335 2.67164 2.07018 2.67919 2.07058 2.07034 2.05026 2.10703 1.88817 1.91296 2.01472 2.17191 2.09654 2.13566 2.03937 2.10386 1.84267 1.92830 1.93466 1.93012 1.91887 1.90866 2.09811 2.07282 2.11220 2.08620 2.11619 2.08080 2.08566 2.09929 2.09819 2.09592 2.07716 2.11009 1.92631 1.82436 1.92268 1.93732 1.93212 1.91841 2.15512 2.01546 2.11083 2.07649 2.10325 2.10339 2.08339 2.07534 2.12445 2.07738 2.07160 2.13421 2.10806 2.07989 2.09522 2.10296 2.08438 2.09584 2.08461 2.09906 2.09951 2.10424 2.08573 2.09321 2.09810 2.07643 2.10865 2.11521 2.10439 2.06359 2.09521 2.09214 2.09583 2.10167 2.09042 2.09110 2.08977 2.09681 2.09660 -3.13592 0.00100 3.13604 -1.05987 1.05882 -0.81752 2.42307 -0.46468 2.74047 3.13019 1.27915 -2.91987 -0.85975 -3.13553 0.00376 3.13903 0.00888 0.00190 -3.12826 3.13811 -0.00266 -0.00837 3.13405 -3.05219 0.07912 -0.01316 3.11815 3.05123 -0.08295 0.00672 -3.12746 3.09838 1.08403 -1.05145 1.01231 -1.00204 -3.13752 -1.09712 -3.11148 1.03623 0.00881 -3.12251 3.13870 0.00739 0.00407 3.13810 -3.13833 -0.00430 -3.08290 0.04670 -0.00821 3.12140 3.08541 -0.05404 0.00562 -3.13383 0.00346 3.13787 -3.12614 0.00827 0.00178 3.14080 3.14117 -0.00299 0.00002 3.14135 3.14114 -0.00071 0.00022 -3.13957 -3.14089 0.00252 -3.13874 0.00511 0.00237 -3.13697 0.00376 3.14143 -3.13059 0.00708 -0.00641 3.13910 3.13777 0.00010 -0.00034 3.14094 3.14151 -0.00040 -0.00012 -3.14114 3.13962 -0.00140 0.00043 3.14149 -3.14084 0.00022 -0.00020 -3.14126 3.14082 -0.00024 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00004 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00004 0.00002 0.00001 0.00000 0.00000 0.00006 -0.00005 -0.00001 0.00004 0.00000 0.00002 -0.00004 -0.00004 0.00002 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00006 -0.00014 -0.00002 0.00001 0.00005 0.00003 -0.00005 0.00003 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00006 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00013 0.00019 -0.00027 -0.00029 -0.00025 0.00087 0.00083 -0.00094 -0.00071 0.00014 -0.00070 -0.00074 -0.00079 -0.00010 -0.00040 0.00004 0.00005 -0.00002 0.00000 -0.00004 -0.00003 0.00003 0.00003 -0.00003 -0.00002 0.00001 0.00002 0.00005 0.00002 0.00000 -0.00003 -0.00036 -0.00023 -0.00031 -0.00036 -0.00024 -0.00032 -0.00033 -0.00021 -0.00029 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00017 0.00015 -0.00007 -0.00010 -0.00018 -0.00016 0.00005 0.00007 0.00003 -0.00001 0.00006 0.00002 0.00002 0.00000 -0.00001 -0.00003 -0.00003 -0.00005 0.00001 0.00000 0.00006 0.00005 0.00002 0.00000 -0.00001 0.00028 0.00003 0.00033 0.00004 0.00000 0.00008 0.00004 -0.00006 -0.00003 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00004 -0.00001 -0.00003 0.00000 0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00003 -0.00004 0.00000 0.00001 -0.00004 0.00000 0.00001 -0.00001 0.00009 0.00005 -0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00011 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00004 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00007 -0.00007 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00005 -0.00001 0.00010 0.00002 -0.00001 -0.00010 -0.00003 0.00002 -0.00001 0.00004 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00013 0.00000 0.00004 0.00005 0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00004 -0.00005 0.00009 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00002 0.00002 0.00012 -0.00012 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00003 -0.00001 0.00085 0.00104 -0.00094 -0.00099 -0.00096 -0.00014 -0.00015 0.00003 0.00005 0.00020 -0.00101 -0.00105 -0.00107 -0.00022 -0.00047 0.00022 0.00020 0.00003 0.00002 -0.00019 -0.00020 0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00003 0.00003 0.00002 0.00002 -0.00023 -0.00009 -0.00020 -0.00025 -0.00011 -0.00022 -0.00020 -0.00006 -0.00017 -0.00005 -0.00005 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 -0.00004 -0.00006 -0.00007 0.00002 0.00003 0.00005 0.00006 0.00002 0.00000 0.00004 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00004 -0.00005 -0.00001 -0.00002 0.00005 0.00004 0.00003 0.00001 -0.00009 0.00016 -0.00006 0.00018 0.00002 0.00001 0.00004 0.00004 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00003 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 2.65734 2.77625 2.68655 2.67754 2.77516 2.78524 2.48680 2.67903 2.67692 2.67726 2.66031 2.89548 2.09532 2.09323 2.65745 2.06756 2.67083 2.06661 2.06816 2.06729 2.08338 2.08596 2.67431 2.67118 2.67077 2.06789 2.66658 2.06769 2.68799 2.69300 2.77859 2.67228 2.07087 2.67516 2.07048 2.06935 2.66714 2.07327 2.66010 2.06890 2.08336 2.67163 2.07017 2.67921 2.07058 2.07033 2.05020 2.10696 1.88818 1.91296 2.01473 2.17190 2.09655 2.13562 2.03942 2.10385 1.84276 1.92831 1.93464 1.93002 1.91884 1.90868 2.09811 2.07285 2.11217 2.08619 2.11620 2.08080 2.08567 2.09930 2.09817 2.09592 2.07717 2.11007 1.92630 1.82424 1.92267 1.93735 1.93218 1.91845 2.15512 2.01546 2.11083 2.07648 2.10322 2.10341 2.08339 2.07535 2.12444 2.07734 2.07155 2.13430 2.10806 2.07988 2.09522 2.10296 2.08437 2.09585 2.08461 2.09906 2.09951 2.10427 2.08572 2.09320 2.09810 2.07641 2.10867 2.11532 2.10427 2.06359 2.09521 2.09214 2.09584 2.10168 2.09042 2.09108 2.08976 2.09684 2.09659 -3.13507 0.00204 3.13510 -1.06086 1.05786 -0.81766 2.42292 -0.46465 2.74052 3.13038 1.27814 -2.92091 -0.86082 -3.13575 0.00328 3.13925 0.00908 0.00194 -3.12824 3.13791 -0.00285 -0.00836 3.13406 -3.05218 0.07913 -0.01314 3.11817 3.05126 -0.08292 0.00674 -3.12744 3.09816 1.08394 -1.05165 1.01206 -1.00215 -3.13775 -1.09732 -3.11154 1.03606 0.00876 -3.12256 3.13867 0.00735 0.00403 3.13806 -3.13837 -0.00434 -3.08293 0.04666 -0.00827 3.12132 3.08544 -0.05401 0.00568 -3.13377 0.00348 3.13787 -3.12610 0.00828 0.00177 3.14079 3.14116 -0.00301 -0.00002 3.14130 3.14113 -0.00073 0.00027 -3.13953 -3.14086 0.00253 -3.13882 0.00527 0.00231 -3.13678 0.00378 3.14144 -3.13054 0.00712 -0.00644 3.13908 3.13774 0.00008 -0.00035 3.14094 3.14151 -0.00038 -0.00015 -3.14117 3.13961 -0.00140 0.00046 3.14150 -3.14082 0.00021 -0.00021 -3.14125 3.14080 -0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000007 0.006660 0.001809 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.541903e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 5 5 6 6 7 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 5 7 6 13 4 12 22 8 9 10 11 12 26 27 10 28 11 29 30 31 32 33 14 15 17 34 18 35 20 21 22 19 36 19 37 38 23 39 24 40 41 25 42 25 43 44 1.4062 1.4692 1.4217 1.4169 1.4686 1.4738 1.3159 1.4177 1.4166 1.4167 1.4078 1.5322 1.1088 1.1077 1.4063 1.0941 1.4133 1.0936 1.0944 1.094 1.1025 1.1038 1.4152 1.4135 1.4133 1.0943 1.4111 1.0942 1.4224 1.4251 1.4704 1.4141 1.0959 1.4156 1.0957 1.0951 1.4114 1.0971 1.4077 1.0948 1.1025 1.4138 1.0955 1.4178 1.0957 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 4 3 1 1 8 2 2 10 1 1 1 12 12 26 5 5 10 5 5 11 6 6 8 6 6 9 3 3 3 7 7 32 2 2 14 13 13 17 13 13 18 20 20 21 14 14 19 15 15 19 17 17 18 16 16 23 16 16 24 4 4 16 20 20 25 21 21 25 23 23 24 1 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 7 13 12 22 8 9 9 10 11 11 12 26 27 26 27 27 10 28 28 11 29 29 8 30 30 9 31 31 7 32 33 32 33 33 14 15 15 17 34 34 18 35 35 21 22 22 19 36 36 19 37 37 18 38 38 23 39 39 24 40 40 16 41 41 25 42 42 25 43 43 24 44 44 117.4715 120.7239 108.1842 109.6046 115.4352 124.4412 120.123 122.3646 116.8475 120.5421 105.5769 110.4833 110.8476 110.5875 109.943 109.3582 120.213 118.7638 121.0199 119.5304 121.2487 119.221 119.4997 120.2805 120.2172 120.0872 119.0123 120.8991 110.3696 104.5282 110.1612 111.0001 110.7024 109.9168 123.4796 115.4774 120.9414 118.974 120.5071 120.5153 119.3695 118.9082 121.7221 119.025 118.6937 122.2813 120.7827 119.1688 120.0472 120.4909 119.4262 120.0828 119.4393 120.2672 120.2931 120.5642 119.5036 119.9322 120.2122 118.9709 120.8168 121.1925 120.5726 118.2348 120.0469 119.8707 120.0824 120.4166 119.7722 119.8112 119.7352 120.1384 120.1263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 5 5 5 13 13 6 6 12 4 4 4 3 3 1 1 9 9 1 1 8 8 2 2 11 11 2 2 10 10 1 1 1 26 26 26 27 27 27 5 5 28 28 5 5 29 29 2 2 15 15 2 2 14 14 13 13 34 34 13 13 35 35 21 21 22 22 20 20 22 22 20 20 21 21 14 14 36 36 15 15 37 37 16 16 39 39 16 16 40 40 20 20 42 42 21 21 43 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 5 5 7 7 7 6 6 13 13 4 12 12 12 22 22 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 8 9 12 26 27 10 11 14 15 22 7 32 33 16 41 10 28 10 28 11 29 11 29 8 30 8 30 9 31 9 31 3 32 33 3 32 33 3 32 33 6 30 6 30 6 31 6 31 17 34 17 34 18 35 18 35 19 36 19 36 19 37 19 37 23 39 23 39 24 40 24 40 4 41 4 41 18 38 18 38 17 38 17 38 25 42 25 42 25 43 25 43 24 44 24 44 23 44 23 -179.6748 0.0572 179.6821 -60.726 60.6659 -46.8407 138.8315 -26.6241 157.0173 179.3464 73.2898 -167.296 -49.26 -179.6525 0.2152 179.8534 0.5085 0.1089 -179.236 179.8004 -0.1523 -0.4793 179.568 -174.8774 4.5333 -0.7541 178.6566 174.8224 -4.7527 0.3848 -179.1902 177.5243 62.1104 -60.2436 58.0012 -57.4127 -179.7667 -62.8605 -178.2744 59.3715 0.5045 -178.9066 179.8345 0.4234 0.233 179.7999 -179.8133 -0.2464 -176.6373 2.6759 -0.4702 178.8429 176.7812 -3.0964 0.3223 -179.5553 0.1983 179.7868 -179.1147 0.4737 0.1018 179.9546 179.9758 -0.1714 0.0009 179.9863 179.974 -0.0407 0.0124 -179.8839 -179.9597 0.1441 -179.8363 0.293 0.1358 -179.7349 0.2155 179.9907 -179.3694 0.4059 -0.3674 179.8573 179.7807 0.0055 -0.0196 179.9624 179.9951 -0.0229 -0.007 -179.9743 179.8873 -0.08 0.0249 179.9943 -179.9571 0.0124 -0.0116 -179.9811 179.9556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 314.2295999999998 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0.25340 0.51896 0.24840 0.51883 0.24852 0.51885 0.24646 -2.3068 -0.4943 0.5447 2.4212 -131.7416 -138.1845 -142.8185 -6.0376 -7.1678 -1.6892 5.8399 -0.6030 -5.2370 -6.0376 -7.1678 -1.6892 -21.4110 12.8325 -2.3356 -18.6497 -0.7969 110.1623 -16.0777 10.5796 19.7623 16.3106 -23140.8570 -926.5340 -1705.9147 -15.7950 -628.2993 160.2380 26.4979 -279.2699 62.4636 -3934.6250 -4335.8319 -452.9219 -69.4328 -46.6050 98.5558 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2295999999998 AuxInfo=1/0/N:25,19,23,24,17,18,20,21,14,15,8,9,10,11,7,12,22,16,5,13,6,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:44OOON2C3C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s2;s1;s5;s5;s6s8;s6s9;s3s7;s2;s13;s13;;s14;s15;s17s18;s16;s16;s4s16;s20;s21;s23s24;s7;s7;s8;s9;s10;s11;s12;s12;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.638600 0.000000 3.710940 8.953262 0.000000 4.268170 9.147676 1.468557 0.000000 1.406199 4.234887 4.907535 5.317813 0.000000 4.220485 1.421658 7.587961 7.847276 2.817331 0.000000 1.469151 6.503007 2.468182 2.989292 2.458017 5.125870 0.000000 2.387399 3.755797 6.093656 6.549252 1.417692 2.438617 3.731896 0.000000 2.497437 3.715190 5.279787 5.512445 1.416559 2.444238 2.888248 2.456054 0.000000 3.691195 2.486893 7.340843 7.716404 2.448241 1.416748 4.904804 1.406260 2.836275 0.000000 3.764123 2.410530 6.685388 6.864754 2.444952 1.407775 4.300875 2.824677 1.413347 2.452767 0.000000 2.390612 7.909408 1.473837 2.383225 3.716863 6.505779 1.532209 4.766272 4.388095 6.080748 5.792844 0.000000 6.532579 1.416889 9.976129 10.302579 5.165318 2.467172 7.521303 4.428339 4.843170 3.058500 3.619426 8.863052 0.000000 6.486264 2.494507 9.925069 10.447183 5.223224 2.976035 7.530055 4.411314 5.091165 3.208674 4.078923 8.780832 1.415183 0.000000 7.812913 2.393472 11.267227 11.507399 6.439060 3.682768 8.804070 5.656827 6.078973 4.253265 4.788797 10.154078 1.413536 2.461279 0.000000 6.562517 10.878624 3.685421 2.428606 7.441497 9.698804 5.249829 8.717527 7.359279 9.764129 8.581040 4.809872 12.141996 12.436338 13.259490 0.000000 7.748368 3.761039 11.194162 11.782153 6.543337 4.375299 8.834533 5.637400 6.484271 4.472040 5.487852 10.025984 2.436794 1.413319 2.826719 13.811925 0.000000 8.881136 3.696066 12.390911 12.724404 7.542975 4.880659 9.934936 6.651599 7.279770 5.268046 6.030074 11.239744 2.438390 2.833277 1.411090 14.551158 2.443682 0.000000 8.860140 4.235968 12.365489 12.857405 7.595406 5.167076 9.956286 6.650232 7.461133 5.365038 6.329810 11.189471 2.822669 2.458224 2.454052 14.814070 1.414109 1.415639 0.000000 7.872940 12.109854 4.752154 3.697277 8.744823 10.956944 6.505697 10.054036 8.585789 11.085033 9.780640 6.027226 13.377266 13.657438 14.497160 1.422417 15.029148 15.789413 16.044548 0.000000 6.566527 10.514103 4.367710 2.914130 7.319557 9.403820 5.415826 8.518517 7.214275 9.485699 8.342629 5.163398 11.830308 12.267695 12.852738 1.425060 13.664214 14.187042 14.569326 2.453784 0.000000 5.512719 10.217939 2.277094 1.315931 6.514384 8.955776 4.154148 7.794482 6.563657 8.924281 7.878830 3.547644 11.398872 11.550210 12.599617 1.470424 12.890339 13.830947 13.972361 2.488743 2.535980 0.000000 8.978875 12.915728 6.068217 4.886574 9.769091 11.834904 7.653236 11.061825 9.532423 12.028110 10.646846 7.262923 14.233313 14.619107 15.280776 2.461102 16.010828 16.611453 16.960162 1.411391 2.831707 3.791579 0.000000 7.856292 11.432701 5.767492 4.319912 8.515320 10.412833 6.748236 9.686184 8.316867 10.571633 9.342043 6.560226 12.789893 13.329032 13.730581 2.455860 14.736127 15.096542 15.571396 2.823686 1.407682 3.816900 2.448909 0.000000 8.975799 12.606688 6.497714 5.139761 9.671186 11.590232 7.761756 10.900478 9.416170 11.798552 10.451517 7.494704 13.964193 14.470502 14.925793 2.842583 15.877856 16.289545 16.741819 2.447242 2.452036 4.312479 1.413773 1.417768 0.000000 2.127892 6.488849 2.719608 3.434781 2.765392 5.158565 1.108799 4.086118 2.856283 5.119317 4.204916 2.184468 7.457736 7.368803 8.785127 5.540381 8.650808 9.876228 9.824953 6.660353 5.889949 4.380193 7.855128 7.209985 8.098330 0.000000 2.131595 6.463570 2.748054 2.686043 2.770044 5.164384 1.107693 4.088194 2.860418 5.120730 4.210850 2.175417 7.623413 7.830998 8.821620 4.674734 9.193089 10.043922 10.217169 5.982045 4.629437 3.827433 7.005794 5.890494 6.970865 1.808495 0.000000 2.567026 4.660627 6.179987 6.723398 2.167878 3.439294 4.032703 1.094104 3.438123 2.181838 3.918557 4.751138 5.157899 5.004380 6.327354 8.986205 6.081715 7.203583 7.102904 10.342269 8.807395 8.008299 11.383471 10.008325 11.237356 4.520061 4.517025 0.000000 2.788236 4.576908 4.721719 4.854320 2.193142 3.429010 2.582750 3.454788 1.093605 3.929764 2.168553 4.106515 5.753311 6.015643 6.956424 6.533170 7.401618 8.178449 8.380339 7.692154 6.464465 5.780139 8.631704 7.556174 8.575068 2.362424 2.363439 4.349296 0.000000 4.560324 2.742858 8.261974 8.664612 3.441431 2.183707 5.868706 2.173581 3.930571 1.094420 3.443573 6.938680 2.866841 2.936810 3.884571 10.745411 3.984355 4.723963 4.771353 12.086678 10.430802 9.901223 13.024333 11.503685 12.761422 6.125582 6.120880 2.520913 5.024003 0.000000 4.674608 2.600758 7.225714 7.303992 3.443974 2.161581 4.973498 3.918421 2.186844 3.435850 1.093963 6.501909 3.833986 4.436892 4.844902 8.796368 5.793510 6.108458 6.517643 9.913803 8.547155 8.199567 10.705242 9.452719 10.497821 4.748617 4.752513 5.012373 2.509055 4.335709 0.000000 2.662757 8.192355 2.050094 3.296828 4.001390 6.775148 2.184919 4.884794 4.818029 6.230106 6.180225 1.102482 9.007412 8.752376 10.344372 5.671807 9.912811 11.333452 11.146004 6.788778 6.160153 4.308601 8.088062 7.564354 8.429636 2.520992 3.098335 4.731121 4.654827 7.014615 6.948041 0.000000 2.643236 8.147789 2.124175 2.545852 3.981350 6.755062 2.182188 4.856672 4.804508 6.201987 6.165846 1.103843 9.117973 9.116955 10.347791 4.866517 10.360252 11.450835 11.463452 6.162440 4.999975 3.784436 7.302079 6.348827 7.385784 3.103874 2.519136 4.694933 4.647502 6.978688 6.935968 1.806397 0.000000 5.674735 2.763100 9.031697 9.647617 4.491349 2.716102 6.693007 3.774176 4.443855 2.810068 3.645643 7.901493 2.184601 1.094281 3.452636 11.700393 2.183007 3.927468 3.450431 12.904775 11.626710 10.739615 13.925922 12.749235 13.858005 6.471863 7.096061 4.366311 5.347281 2.775380 4.137146 7.806019 8.303801 0.000000 8.080460 2.572789 11.455518 11.557096 6.698497 3.934518 9.005004 6.007481 6.238223 4.629172 4.915020 10.384092 2.165786 3.441705 1.094173 13.173491 3.920600 2.193635 3.455492 14.405742 12.665709 12.626684 15.101687 13.452463 14.658436 9.048035 8.888706 6.724498 7.056524 4.349712 4.855307 10.682666 10.521641 4.341606 0.000000 7.993207 4.656077 11.351927 12.061901 6.898485 5.056724 9.081613 5.997394 6.946345 5.002017 6.094344 10.185103 3.427863 2.169816 3.922550 14.167789 1.095860 3.439001 2.180020 15.365545 14.114777 13.160598 16.411253 15.245191 16.359006 8.839278 9.556239 6.331823 7.840600 4.525428 6.457841 9.954698 10.567263 2.503117 5.016367 0.000000 9.868225 4.562505 13.381684 13.658577 8.521997 5.821206 10.918282 7.623325 8.229898 6.228290 6.946719 12.232534 3.429703 3.928921 2.170438 15.427993 3.438822 1.095653 2.181609 16.666999 15.003949 14.761839 17.441136 15.859728 17.063801 10.886970 10.974053 8.158942 9.111300 5.648669 6.956294 12.360086 12.407642 5.023095 2.524814 4.348130 0.000000 9.832555 5.330689 13.337590 13.876090 8.602415 6.243577 10.950679 7.619349 8.511829 6.372095 7.403858 12.148147 3.917723 3.449381 3.446136 15.864463 2.181712 2.183368 1.095055 17.092531 15.639667 14.994545 18.025815 16.654007 17.823053 10.801999 11.252736 7.998650 9.429843 5.717546 7.586161 12.051023 12.426232 4.354207 4.364272 2.514775 2.517209 0.000000 8.146462 12.534644 4.766647 4.002674 9.071372 11.351134 6.734898 10.400963 8.931009 11.466103 10.158701 6.164813 13.754778 13.936913 14.927986 2.182670 15.281652 16.182898 16.355526 1.097125 3.447995 2.689662 2.177386 3.920811 3.440951 6.758860 6.363430 10.671286 8.016157 12.478065 10.297293 6.785597 6.430679 13.128333 14.903530 15.549738 17.095496 17.382897 0.000000 5.729439 9.646131 4.051029 2.602864 6.450632 8.527076 4.715471 7.584601 6.424246 8.547369 7.545091 4.557198 10.953536 11.412920 11.960031 2.177337 12.805219 13.290860 13.686757 3.441746 1.094812 2.755483 3.926463 2.181565 3.448831 5.333242 3.870320 7.852582 5.777377 9.460770 7.826155 5.611893 4.273024 10.800522 11.771004 13.277082 14.099855 14.755860 4.346761 0.000000 5.972749 10.776701 2.408879 2.103068 7.017192 9.496234 4.583479 8.307503 7.073372 9.460290 8.403323 3.863291 11.900768 11.944444 13.151528 2.216166 13.249555 14.338636 14.391840 2.689178 3.509234 1.102460 4.098278 4.671290 4.912035 4.607176 4.469430 8.501218 6.266227 10.442505 8.713475 4.390516 4.284934 11.074431 13.246772 13.442806 15.302450 15.388742 2.420279 3.845977 0.000000 9.971034 13.888382 6.926767 5.841771 10.766835 12.819513 8.612682 12.079924 10.496863 13.043506 11.601010 8.193557 15.202557 15.571558 16.255218 3.451594 16.958237 17.582068 17.919484 2.175372 3.927197 4.663159 1.095490 3.443273 2.179789 8.743342 8.004678 12.409618 9.563592 14.052179 11.618022 8.962801 8.280623 14.864542 16.079036 17.341907 18.414364 18.981687 2.504433 5.021944 4.777279 0.000000 8.120888 11.351828 6.459388 4.990900 8.677907 10.404577 7.149090 9.764342 8.469788 10.572924 9.399675 7.068288 12.726626 13.363273 13.582521 3.447662 14.769167 14.965313 15.525011 3.919388 2.171152 4.703598 3.440995 1.095703 2.180644 7.698466 6.212605 10.092996 7.785747 11.460537 9.498545 8.115588 6.747770 12.858664 13.229280 15.341057 15.674924 16.612667 5.016513 2.512647 5.638013 4.348044 0.000000 9.965750 13.373717 7.587444 6.215749 10.608184 12.415402 8.783266 11.815954 10.308280 12.664939 11.280480 8.556237 14.751840 15.322417 15.657562 3.938158 16.734104 17.037869 17.550294 3.440527 3.443309 5.408018 2.180462 2.183931 1.095577 9.128866 7.949953 12.170222 9.472221 13.616256 11.276177 9.505507 8.411254 14.750865 15.332175 17.253505 17.774445 18.637807 4.346403 4.353944 5.987777 2.512960 2.512370 0.000000 0.6354317 0.0505883 0.0480300 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= 261 261 261 261 261 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17766 NPrTT= 91533 LenC2= 12198 LenP2D= 37750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.11D-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= 260 260 260 260 260 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1090.20814312080 -1090.29704381272 -0.088900691916 -1090.44151862630 -0.144474813580 -1090.01787251569 0.423646110605 -1090.49409475143 -0.476222235739 -1090.53548113808 -0.041386386649 -1090.53697796969 -0.001496831611 -1090.53717264553 -0.000194675843 -1090.53719871902 -0.000026073488 -1090.53735791466 -0.000159195643 -1090.53735589260 0.000002022067 -1090.53735852810 -0.000002635506 -1090.53735853977 -0.000000011669 -1090.53735857954 -0.000000039771 -1090.53735858713 -0.000000007589 -1090.53735858724 -0.000000000104 -1090.53735858726 -0.000000000020 -1090.53735859 17 1.086268121061e+03 -6.176034866442e+03 2.182006544819e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306102. IVT= 270926 IEndB= 270926 NGot= 939524096 MDV= 73286635 LenX= 73286635 LenY= 73203250 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. -9.07575345e-01 -1.94468873e-01 2.14290742e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 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 -0.007812977 -0.002186674 -0.006440612 -0.003280087 0.007889602 -0.000361592 0.010635516 -0.017986922 -0.017464831 -0.014311765 0.018340598 0.011375595 0.006341317 -0.003959956 -0.010174145 0.001066917 0.006442844 0.004911929 0.005843577 -0.001165060 -0.008725124 -0.001222344 -0.000356569 0.000623668 -0.006700649 0.000755679 0.002599201 0.006803878 -0.000154137 -0.000006349 0.001210850 0.000723948 0.001555263 -0.001870439 -0.009312054 -0.004335738 0.007652011 0.011381637 0.001423177 -0.005362378 -0.001959867 -0.001317005 0.000608266 -0.002001435 0.000294380 0.013413036 -0.008850812 -0.010585200 -0.000936720 -0.010195728 0.000081762 0.010931384 0.003186747 0.003357454 0.008352107 -0.006784461 0.002869086 -0.001026554 -0.005933107 0.000158573 0.002224220 0.010731437 -0.004026249 -0.016881733 -0.002960564 0.013125236 -0.004963134 -0.006235703 0.007619723 0.000565760 0.009749270 -0.003401513 -0.008760424 0.002752575 0.007775073 -0.004124145 0.000210606 0.000993781 -0.003266578 0.002572712 0.002619734 -0.001635595 -0.000949083 -0.002738749 -0.005023883 0.000975230 0.002031049 0.002768527 -0.000039216 -0.001442700 0.001680403 0.001262277 0.001907067 0.004170147 0.008814162 0.003947475 -0.001511282 0.000270157 0.000202614 -0.004408811 -0.001189738 -0.001231700 -0.000812337 0.004323571 -0.000450320 -0.000799085 -0.003920972 0.000037750 0.003738376 0.001241017 0.001113294 0.004057165 -0.003815037 0.001441642 0.001967164 -0.005009446 -0.000191081 0.001792845 -0.000103318 -0.002298674 0.006015218 0.000132954 -0.001961669 -0.002080905 -0.002510790 0.003073789 -0.001445408 0.004155996 -0.000586698 -0.003601450 0.001667628 0.002601636 0.018340598 0.005895240 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1090.55496046723 -1090.55498688010 -0.000026412866 -1090.55498596707 0.000000913026 -1090.55498711990 -0.000001152829 -1090.55498712088 -0.000000000975 -1090.55498713771 -0.000000016833 -1090.55498713799 -0.000000000273 -1090.55498713809 -0.000000000100 -1090.55498713809 -0.000000000002 -1090.55498714 9 1.085143641016e+03 -6.128810586687e+03 2.159092339257e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306102. IVT= 270926 IEndB= 270926 NGot= 939524096 MDV= 73286635 LenX= 73286635 LenY= 73203250 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 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 -18.811143 -18.797956 -18.795421 -14.054854 -9.967451 -9.966993 -9.963738 -9.957055 -9.954419 -9.944938 -9.931541 -9.919331 -9.917556 -9.917098 -9.916148 -9.914250 -9.913761 -9.913430 -9.912116 -9.910764 -9.909910 -9.909082 -9.907107 -9.904789 -9.903371 -0.987578 -0.978199 -0.971008 -0.818253 -0.785927 -0.780912 -0.771618 -0.709553 -0.694362 -0.686913 -0.685171 -0.678366 -0.676596 -0.646172 -0.596848 -0.575445 -0.565760 -0.559516 -0.550045 -0.547648 -0.523750 -0.513750 -0.494772 -0.485259 -0.470877 -0.466206 -0.445353 -0.441116 -0.433652 -0.416861 -0.415012 -0.407673 -0.402323 -0.395583 -0.394374 -0.391156 -0.383946 -0.382848 -0.379076 -0.373546 -0.365592 -0.356839 -0.352343 -0.343791 -0.336115 -0.328525 -0.323795 -0.320652 -0.318042 -0.315064 -0.309252 -0.300055 -0.292567 -0.285506 -0.264102 -0.256969 -0.239027 -0.236971 -0.235315 -0.227566 -0.210018 -0.204100 -0.181603 -0.087630 -0.047780 -0.047025 -0.037731 -0.035385 -0.020030 -0.004694 0.006294 0.042302 0.065169 0.085425 0.093305 0.095314 0.096772 0.098390 0.101795 0.110494 0.114456 0.123355 0.125409 0.126945 0.132749 0.134627 0.139827 0.147496 0.149626 0.152256 0.153338 0.153794 0.159618 0.160308 0.166018 0.177101 0.182328 0.200298 0.203762 0.209085 0.213087 0.218135 0.218581 0.220936 0.225452 0.238606 0.248433 0.253510 0.257298 0.258906 0.266768 0.270088 0.277210 0.281781 0.285426 0.291117 0.296319 0.297820 0.300735 0.316344 0.318897 0.322022 0.326290 0.329348 0.336410 0.339686 0.344398 0.349004 0.352609 0.353487 0.359109 0.360885 0.367645 0.370503 0.371692 0.376729 0.380337 0.381883 0.383685 0.388890 0.392237 0.397233 0.401177 0.403608 0.408516 0.409934 0.414914 0.419580 0.422446 0.425427 0.426767 0.434868 0.436584 0.441894 0.451653 0.454656 0.461546 0.468961 0.472864 0.476025 0.493271 0.499596 0.518018 0.527137 0.532258 0.553787 0.572406 0.578342 0.594946 0.600856 0.609565 0.615497 0.618034 0.623006 0.624019 0.631730 0.637449 0.645268 0.653157 0.661679 0.673830 0.683283 0.687218 0.709101 0.717109 0.746414 0.757227 0.777984 0.788401 0.833861 0.849133 0.876261 0.880374 0.890592 0.898082 0.901850 0.904718 0.912186 0.914007 0.921134 0.938169 0.945952 0.946926 0.962129 0.976473 0.987203 0.997978 1.007525 1.020106 1.036350 1.044885 1.054079 1.058630 1.079692 1.087743 1.103468 1.115757 1.146458 1.150043 1.165464 1.169978 1.187604 1.192823 1.199168 1.247510 1.255596 1.274231 1.296642 1.313969 1.348932 1.361511 1.454492 1.470331 1.479223 1.485804 1.688723 1.775982 1.832197 22.263533 22.269222 22.300522 22.485351 22.504294 22.511586 22.522284 22.543724 22.555305 22.572546 22.582880 22.604589 22.615853 22.628835 22.645567 22.662549 22.673724 22.701889 22.762004 22.766120 22.769114 31.474753 41.480545 41.557076 41.586344 29.117689 29.115546 29.116177 22.047243 15.957069 15.957297 15.956806 15.958071 15.957217 15.952818 15.955236 15.955064 15.956244 15.956055 15.955892 15.954834 15.954508 15.955019 15.954419 15.954675 15.956266 15.956315 15.954768 15.954668 15.956311 2.443220 2.546953 2.535720 1.978651 1.557322 1.614033 1.568625 1.691696 1.701927 1.623160 1.620070 1.657571 1.738052 1.866332 1.663637 1.608469 1.612360 1.488870 1.558344 1.550390 1.524112 1.487776 1.291487 1.558051 1.208304 1.350330 1.299737 1.308906 1.451569 1.435133 1.451470 1.287956 1.518420 1.358728 1.404231 1.419784 1.255504 1.198654 1.264064 1.463698 1.538161 1.386427 1.241100 1.412780 1.626930 1.451035 1.412549 1.365927 1.466760 1.384016 1.398897 1.455007 1.900333 1.827447 1.765279 1.512106 2.053760 1.138092 1.136773 1.143512 1.608709 1.874246 1.842453 1.672562 1.354662 1.381051 1.493920 1.484696 1.743512 1.613445 2.680224 2.444509 2.035724 1.470640 1.705960 1.322544 1.433297 1.435797 1.693522 1.519211 1.562230 1.354206 1.260523 1.497559 1.151344 1.355572 1.163003 1.367488 1.447890 1.315707 1.441947 1.455748 1.463276 1.414027 1.556270 1.601485 1.792921 1.558617 1.238126 1.141344 1.254508 1.326492 1.048652 1.261817 1.627390 1.487501 1.610702 1.328816 1.362314 1.486816 1.175459 1.286280 1.431187 1.454291 1.488877 1.304018 1.351381 1.353876 1.325005 1.543880 1.631845 1.388834 1.505473 2.007911 1.369869 1.566837 1.790699 1.670539 1.843844 1.888364 1.733451 1.801273 1.682532 1.558203 1.623923 1.718902 1.688518 1.734413 1.527289 1.814220 1.746990 1.890622 1.807686 1.655334 1.947624 2.097278 2.036948 1.863298 1.951940 1.995350 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13232 0.85937 0.94245 0.90904 0.98409 1.28692 1.16191 0.18005 0.44113 0.37799 1.13227 0.85941 0.93900 0.90978 0.97083 1.27578 1.20243 0.17008 0.45319 0.39622 1.13258 0.85911 0.96707 0.93105 1.04973 1.08108 1.21181 0.27493 0.34181 0.39927 1.16023 0.82976 0.92823 0.82915 0.95786 0.95574 0.84261 0.10839 0.19807 0.20571 1.17445 0.81406 0.77517 0.30344 0.81754 0.82716 0.88946 -0.07485 0.16719 -0.04090 1.17442 0.81405 0.76977 0.32970 0.81466 0.84133 0.88460 -0.05283 0.15115 -0.05097 1.17440 0.81416 0.74987 0.61503 0.74143 0.94850 0.90274 0.03418 0.18645 0.12132 1.17434 0.81411 0.74887 0.55345 0.88937 0.79486 0.94229 0.03853 0.23014 0.17224 1.17432 0.81416 0.74716 0.52472 0.92694 0.81269 0.89789 0.12377 0.27225 0.02614 1.17435 0.81411 0.75077 0.52481 0.92992 0.79288 0.90406 0.14843 0.25003 0.04484 1.17436 0.81406 0.74860 0.56870 0.89412 0.78429 0.94476 0.05819 0.22323 0.18260 1.17441 0.81403 0.75024 0.62077 0.73025 0.96304 0.89365 0.05713 0.19544 0.12080 1.17448 0.81404 0.77702 0.31383 0.76768 0.89679 0.85959 -0.07332 0.00760 0.12010 1.17434 0.81414 0.75008 0.51927 0.93505 0.86083 0.83609 0.10458 0.15234 0.21315 1.17435 0.81412 0.75045 0.54672 0.90901 0.88107 0.83613 0.03584 0.20761 0.22878 1.17438 0.81403 0.75978 0.40398 0.88655 0.90310 0.81290 -0.10093 -0.19863 0.12538 1.17443 0.81415 0.75641 0.52358 0.90796 0.87662 0.81461 -0.03390 0.16491 0.20784 1.17443 0.81417 0.75751 0.51486 0.92347 0.86585 0.81090 0.06016 0.09894 0.17389 1.17440 0.81421 0.75307 0.52865 0.93338 0.86050 0.81553 0.13553 0.07677 0.16317 1.17440 0.81407 0.75385 0.55323 0.88262 0.92222 0.80083 0.08199 0.18637 0.20192 1.17439 0.81405 0.75385 0.55903 0.91448 0.89542 0.79851 0.18586 0.07612 0.18936 1.17439 0.81406 0.77278 0.51802 0.85731 0.93695 0.80430 0.08466 0.20692 0.17537 1.17442 0.81417 0.75643 0.51757 0.90374 0.90166 0.79987 0.16264 0.00425 0.18580 1.17442 0.81415 0.75629 0.52186 0.88188 0.92579 0.79614 0.01402 0.15962 0.17262 1.17443 0.81418 0.75804 0.52455 0.89058 0.90614 0.80011 0.09228 0.05605 0.21603 0.51285 0.27253 0.51157 0.24838 0.51136 0.23631 0.51568 0.23184 0.51233 0.22008 0.51150 0.23306 0.51245 0.25403 0.51126 0.26157 0.51258 0.22240 0.51173 0.23273 0.51577 0.25808 0.51583 0.25602 0.51562 0.25589 0.51506 0.25690 0.51287 0.22377 0.50859 0.24688 0.51563 0.25393 0.51549 0.25411 0.51542 0.25233 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 O O O 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 -0.275272 -0.308991 -0.248439 -0.015745 0.347264 0.324121 -0.288063 -0.358201 -0.320036 -0.334201 -0.392916 -0.319767 0.342189 -0.359874 -0.384089 0.419470 -0.206607 -0.194183 -0.255187 -0.371499 -0.361073 -0.344755 -0.220546 -0.216796 -0.232392 0.214613 0.240049 0.252331 0.252475 0.267594 0.255437 0.233518 0.227174 0.265024 0.255541 0.226153 0.228157 0.228489 0.228044 0.263367 0.244528 0.230436 0.230404 0.232249 0.00000 -7.39776815e-01 -2.56656413e-01 1.34852717e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8803 -0.6524 0.3428 2.0196 -115.2764 -139.9121 -145.9299 -0.2021 -12.5553 4.1158 18.4297 -6.2059 -12.2238 -0.2021 -12.5553 4.1158 -45.4049 41.6562 -10.9897 -17.1327 2.2482 69.5941 11.4850 19.6771 8.1766 4.5059 -22454.8336 -917.8719 -1438.0531 479.7874 -1050.7792 270.4645 -257.9184 -320.2789 -292.9950 -4232.9692 -4714.0084 -388.6550 256.8207 -177.3763 127.7538 0 -1090.5549871 4.0E-9 1.349E-5 13.702055,-4.6139524,-9.0881026,-0.1502398,-9.3345249,3.0600048 C01 [X(C21H19N1O3)] -0.7397768 -0.2566564 0.1348527 @ -0.000006672 -0.000016830 -0.000001371 -0.000003133 0.000009681 0.000004228 -0.000045875 0.000011591 0.000017764 0.000037557 -0.000035231 -0.000037254 0.000007070 0.000015400 0.000004953 -0.000003582 -0.000003642 0.000003665 0.000020294 0.000010172 0.000004248 -0.000011367 -0.000001812 -0.000001490 -0.000001411 -0.000006328 0.000005428 0.000004856 0.000000674 0.000005228 0.000000778 -0.000000844 -0.000008513 0.000047086 0.000014441 -0.000011546 0.000009087 -0.000000741 -0.000006507 0.000002732 -0.000003083 -0.000002617 -0.000007643 0.000001944 -0.000000301 0.000036800 -0.000034761 -0.000025335 -0.000001682 0.000005075 0.000000456 0.000005492 -0.000000890 -0.000002624 -0.000001474 0.000002619 0.000003057 -0.000005740 0.000003047 0.000005576 -0.000019866 0.000024241 0.000013940 -0.000053474 0.000026231 0.000058205 0.000001455 0.000002640 -0.000000717 0.000016420 -0.000011165 -0.000011997 -0.000013444 -0.000009395 0.000004047 -0.000003115 -0.000000476 -0.000005892 0.000000259 0.000001279 -0.000002974 0.000003636 0.000002263 0.000001107 -0.000000129 0.000002070 0.000000460 0.000000922 -0.000001494 -0.000002618 -0.000001961 0.000001252 0.000001044 -0.000010787 -0.000008315 0.000007596 -0.000004856 -0.000002135 -0.000002654 -0.000002380 0.000002868 0.000003364 0.000001362 0.000000713 0.000000162 -0.000000280 0.000001100 0.000001683 -0.000001445 0.000002412 0.000000361 -0.000000852 0.000002735 -0.000000259 0.000000086 -0.000001132 -0.000000649 0.000001503 -0.000002790 -0.000002997 0.000002217 -0.000001477 -0.000014916 0.000000905 -0.000001773 -0.000000765 -0.000001748 -0.000000620 -0.000000507 0.000002398 0.000000488 -0.000002070 314.2295999999998 AuxInfo=1/0/N:25,19,23,24,17,18,20,21,14,15,8,9,10,11,7,12,22,16,5,13,6,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:44OOON2C3C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s2;s1;s5;s5;s6s8;s6s9;s3s7;s2;s13;s13;;s14;s15;s17s18;s16;s16;s4s16;s20;s21;s23s24;s7;s7;s8;s9;s10;s11;s12;s12;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000184860 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C21H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.2295999999998 0 1 AuxInfo=1/0/N:25,19,23,24,17,18,20,21,14,15,8,9,10,11,7,12,22,16,5,13,6,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:44OOON2C3C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s2;s1;s5;s5;s6s8;s6s9;s3s7;s2;s13;s13;;s14;s15;s17s18;s16;s16;s4s16;s20;s21;s23s24;s7;s7;s8;s9;s10;s11;s12;s12;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4845.inp" -scrdir="/scratch/" chk=000184860-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 000184860 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 16 16 16 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000122 0.000034 0.075523 0.026094 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.957262e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1794.0196369255 288 676 288 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 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 0 314.2295999999998 AuxInfo=1/0/N:25,19,23,24,17,18,20,21,14,15,8,9,10,11,7,12,22,16,5,13,6,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:44OOON2C3C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s2;s1;s5;s5;s6s8;s6s9;s3s7;s2;s13;s13;;s14;s15;s17s18;s16;s16;s4s16;s20;s21;s23s24;s7;s7;s8;s9;s10;s11;s12;s12;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.638600 0.000000 3.710940 8.953262 0.000000 4.268171 9.147676 1.468558 0.000000 1.406198 4.234887 4.907534 5.317813 0.000000 4.220484 1.421658 7.587960 7.847276 2.817331 0.000000 1.469151 6.503006 2.468182 2.989292 2.458016 5.125869 0.000000 2.387399 3.755797 6.093656 6.549252 1.417692 2.438616 3.731896 0.000000 2.497437 3.715189 5.279788 5.512446 1.416560 2.444237 2.888248 2.456054 0.000000 3.691195 2.486892 7.340844 7.716405 2.448241 1.416748 4.904804 1.406260 2.836275 0.000000 3.764123 2.410531 6.685387 6.864754 2.444952 1.407775 4.300874 2.824677 1.413346 2.452767 0.000000 2.390612 7.909408 1.473837 2.383225 3.716862 6.505778 1.532209 4.766272 4.388096 6.080748 5.792843 0.000000 6.532579 1.416888 9.976129 10.302580 5.165318 2.467172 7.521303 4.428339 4.843170 3.058500 3.619426 8.863052 0.000000 6.486263 2.494506 9.925069 10.447183 5.223224 2.976034 7.530055 4.411314 5.091165 3.208674 4.078923 8.780832 1.415183 0.000000 7.812913 2.393472 11.267227 11.507400 6.439061 3.682768 8.804070 5.656827 6.078973 4.253265 4.788798 10.154078 1.413536 2.461279 0.000000 6.562517 10.878624 3.685421 2.428606 7.441497 9.698804 5.249829 8.717527 7.359280 9.764129 8.581040 4.809872 12.141996 12.436338 13.259490 0.000000 7.748367 3.761038 11.194162 11.782153 6.543337 4.375299 8.834533 5.637400 6.484271 4.472040 5.487852 10.025984 2.436795 1.413319 2.826719 13.811925 0.000000 8.881136 3.696066 12.390911 12.724405 7.542976 4.880660 9.934936 6.651599 7.279770 5.268046 6.030074 11.239744 2.438391 2.833277 1.411090 14.551159 2.443682 0.000000 8.860139 4.235967 12.365488 12.857406 7.595406 5.167076 9.956286 6.650232 7.461132 5.365038 6.329811 11.189471 2.822668 2.458224 2.454052 14.814070 1.414109 1.415639 0.000000 7.872940 12.109854 4.752154 3.697277 8.744823 10.956945 6.505697 10.054036 8.585790 11.085034 9.780640 6.027225 13.377266 13.657438 14.497160 1.422417 15.029148 15.789413 16.044549 0.000000 6.566527 10.514103 4.367711 2.914130 7.319557 9.403820 5.415826 8.518517 7.214276 9.485699 8.342629 5.163398 11.830308 12.267695 12.852738 1.425059 13.664214 14.187042 14.569326 2.453784 0.000000 5.512719 10.217939 2.277094 1.315931 6.514384 8.955776 4.154148 7.794482 6.563658 8.924282 7.878830 3.547644 11.398872 11.550210 12.599617 1.470425 12.890339 13.830948 13.972361 2.488743 2.535980 0.000000 8.978875 12.915728 6.068217 4.886574 9.769090 11.834904 7.653235 11.061824 9.532423 12.028110 10.646845 7.262922 14.233313 14.619107 15.280776 2.461101 16.010828 16.611453 16.960161 1.411391 2.831706 3.791579 0.000000 7.856292 11.432702 5.767492 4.319912 8.515320 10.412833 6.748236 9.686184 8.316867 10.571634 9.342042 6.560226 12.789893 13.329032 13.730581 2.455860 14.736127 15.096542 15.571396 2.823687 1.407682 3.816901 2.448909 0.000000 8.975800 12.606688 6.497715 5.139761 9.671187 11.590232 7.761756 10.900479 9.416170 11.798553 10.451517 7.494704 13.964193 14.470502 14.925794 2.842583 15.877857 16.289546 16.741819 2.447242 2.452036 4.312480 1.413772 1.417769 0.000000 2.127892 6.488849 2.719608 3.434781 2.765391 5.158565 1.108799 4.086118 2.856283 5.119317 4.204916 2.184467 7.457736 7.368803 8.785128 5.540381 8.650808 9.876229 9.824953 6.660353 5.889948 4.380193 7.855128 7.209985 8.098330 0.000000 2.131595 6.463570 2.748054 2.686043 2.770044 5.164384 1.107693 4.088194 2.860418 5.120731 4.210849 2.175417 7.623413 7.830997 8.821620 4.674734 9.193088 10.043922 10.217169 5.982045 4.629437 3.827433 7.005794 5.890494 6.970865 1.808495 0.000000 2.567026 4.660627 6.179988 6.723399 2.167878 3.439294 4.032703 1.094105 3.438124 2.181839 3.918558 4.751138 5.157899 5.004380 6.327354 8.986206 6.081715 7.203583 7.102904 10.342269 8.807395 8.008299 11.383471 10.008325 11.237357 4.520062 4.517025 0.000000 2.788236 4.576908 4.721719 4.854321 2.193142 3.429009 2.582750 3.454787 1.093605 3.929764 2.168552 4.106514 5.753311 6.015643 6.956424 6.533170 7.401617 8.178449 8.380339 7.692154 6.464465 5.780139 8.631704 7.556174 8.575068 2.362424 2.363439 4.349297 0.000000 4.560324 2.742857 8.261974 8.664613 3.441432 2.183707 5.868706 2.173581 3.930571 1.094420 3.443574 6.938680 2.866841 2.936810 3.884571 10.745412 3.984355 4.723963 4.771353 12.086678 10.430803 9.901223 13.024333 11.503685 12.761423 6.125582 6.120881 2.520913 5.024003 0.000000 4.674608 2.600758 7.225713 7.303992 3.443974 2.161581 4.973497 3.918421 2.186843 3.435850 1.093963 6.501909 3.833986 4.436892 4.844902 8.796368 5.793509 6.108459 6.517643 9.913803 8.547155 8.199567 10.705242 9.452719 10.497821 4.748616 4.752513 5.012373 2.509054 4.335709 0.000000 2.662757 8.192355 2.050095 3.296829 4.001389 6.775148 2.184919 4.884794 4.818030 6.230106 6.180225 1.102482 9.007412 8.752376 10.344372 5.671808 9.912811 11.333453 11.146003 6.788779 6.160154 4.308601 8.088062 7.564354 8.429637 2.520992 3.098335 4.731121 4.654828 7.014615 6.948041 0.000000 2.643237 8.147789 2.124175 2.545851 3.981350 6.755062 2.182188 4.856672 4.804509 6.201987 6.165846 1.103844 9.117974 9.116955 10.347791 4.866517 10.360252 11.450835 11.463452 6.162439 4.999975 3.784436 7.302079 6.348827 7.385784 3.103874 2.519135 4.694934 4.647502 6.978688 6.935967 1.806397 0.000000 5.674735 2.763099 9.031696 9.647618 4.491349 2.716101 6.693007 3.774175 4.443854 2.810068 3.645643 7.901492 2.184602 1.094282 3.452636 11.700393 2.183007 3.927469 3.450431 12.904775 11.626711 10.739615 13.925922 12.749235 13.858005 6.471863 7.096061 4.366311 5.347281 2.775380 4.137146 7.806018 8.303801 0.000000 8.080460 2.572789 11.455518 11.557097 6.698498 3.934518 9.005004 6.007481 6.238223 4.629172 4.915021 10.384092 2.165785 3.441704 1.094173 13.173492 3.920601 2.193635 3.455491 14.405742 12.665709 12.626684 15.101687 13.452463 14.658437 9.048036 8.888706 6.724498 7.056524 4.349712 4.855307 10.682666 10.521641 4.341606 0.000000 7.993207 4.656076 11.351927 12.061902 6.898485 5.056724 9.081613 5.997394 6.946345 5.002017 6.094345 10.185103 3.427864 2.169816 3.922550 14.167789 1.095859 3.439002 2.180020 15.365545 14.114778 13.160598 16.411253 15.245191 16.359007 8.839278 9.556240 6.331823 7.840600 4.525428 6.457841 9.954698 10.567264 2.503118 5.016367 0.000000 9.868224 4.562505 13.381683 13.658578 8.521997 5.821206 10.918282 7.623325 8.229897 6.228289 6.946719 12.232533 3.429702 3.928920 2.170437 15.427993 3.438822 1.095653 2.181609 16.666999 15.003949 14.761840 17.441135 15.859728 17.063801 10.886970 10.974052 8.158942 9.111300 5.648668 6.956294 12.360085 12.407642 5.023096 2.524813 4.348129 0.000000 9.832555 5.330688 13.337590 13.876090 8.602415 6.243577 10.950678 7.619349 8.511828 6.372094 7.403858 12.148147 3.917722 3.449380 3.446136 15.864463 2.181712 2.183369 1.095055 17.092531 15.639667 14.994545 18.025815 16.654007 17.823053 10.801999 11.252735 7.998649 9.429843 5.717545 7.586161 12.051022 12.426231 4.354207 4.364272 2.514774 2.517209 0.000000 8.146462 12.534644 4.766647 4.002674 9.071372 11.351134 6.734899 10.400963 8.931009 11.466103 10.158701 6.164813 13.754778 13.936913 14.927986 2.182670 15.281652 16.182898 16.355526 1.097125 3.447994 2.689663 2.177385 3.920811 3.440951 6.758860 6.363430 10.671287 8.016157 12.478065 10.297293 6.785598 6.430679 13.128333 14.903530 15.549739 17.095496 17.382897 0.000000 5.729439 9.646132 4.051029 2.602863 6.450632 8.527076 4.715471 7.584602 6.424246 8.547370 7.545090 4.557198 10.953536 11.412920 11.960031 2.177337 12.805219 13.290861 13.686757 3.441745 1.094812 2.755483 3.926462 2.181565 3.448832 5.333241 3.870320 7.852582 5.777377 9.460771 7.826155 5.611893 4.273024 10.800522 11.771005 13.277082 14.099856 14.755861 4.346760 0.000000 5.972749 10.776701 2.408879 2.103067 7.017191 9.496233 4.583479 8.307503 7.073372 9.460290 8.403322 3.863290 11.900768 11.944443 13.151528 2.216166 13.249555 14.338636 14.391839 2.689178 3.509234 1.102460 4.098278 4.671290 4.912035 4.607175 4.469430 8.501218 6.266226 10.442505 8.713474 4.390517 4.284934 11.074430 13.246772 13.442806 15.302449 15.388741 2.420279 3.845976 0.000000 9.971034 13.888382 6.926767 5.841771 10.766835 12.819513 8.612682 12.079924 10.496864 13.043506 11.601010 8.193557 15.202557 15.571557 16.255218 3.451594 16.958237 17.582069 17.919483 2.175372 3.927196 4.663159 1.095491 3.443273 2.179789 8.743342 8.004678 12.409619 9.563592 14.052180 11.618021 8.962801 8.280622 14.864542 16.079037 17.341907 18.414364 18.981686 2.504433 5.021944 4.777279 0.000000 8.120887 11.351827 6.459388 4.990900 8.677906 10.404576 7.149090 9.764342 8.469788 10.572924 9.399674 7.068287 12.726625 13.363272 13.582521 3.447661 14.769166 14.965312 15.525011 3.919388 2.171152 4.703598 3.440994 1.095702 2.180644 7.698465 6.212605 10.092996 7.785746 11.460537 9.498544 8.115588 6.747770 12.858663 13.229280 15.341057 15.674923 16.612666 5.016512 2.512647 5.638013 4.348044 0.000000 9.965751 13.373717 7.587444 6.215749 10.608185 12.415402 8.783266 11.815954 10.308281 12.664940 11.280480 8.556237 14.751841 15.322418 15.657563 3.938158 16.734104 17.037870 17.550294 3.440527 3.443309 5.408018 2.180462 2.183932 1.095576 9.128867 7.949954 12.170223 9.472222 13.616257 11.276177 9.505508 8.411254 14.750865 15.332175 17.253505 17.774446 18.637807 4.346403 4.353944 5.987777 2.512960 2.512371 0.000000 C21H19NO3 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 0 314.2295999999998 AuxInfo=1/0/N:25,19,23,24,17,18,20,21,14,15,8,9,10,11,7,12,22,16,5,13,6,4,1,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:44OOON2C3C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s2;s1;s5;s5;s6s8;s6s9;s3s7;s2;s13;s13;;s14;s15;s17s18;s16;s16;s4s16;s20;s21;s23s24;s7;s7;s8;s9;s10;s11;s12;s12;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6354317 0.0505883 0.0480300 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= 17766 NPrTT= 91533 LenC2= 12198 LenP2D= 37750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.11D-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= 260 260 260 260 260 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1090.24805427248 -1090.35587124056 -0.107816968075 -1090.45093962262 -0.095068382067 -1089.93943487673 0.511504745893 -1090.50007973071 -0.560644853977 -1090.55165508724 -0.051575356527 -1090.55449816727 -0.002843080033 -1090.55495647007 -0.000458302803 -1090.55498519868 -0.000028728609 -1090.55499247031 -0.000007271623 -1090.55492261649 0.000069853819 -1090.55492231851 0.000000297979 -1090.55492296551 -0.000000647002 -1090.55492308038 -0.000000114876 -1090.55492311365 -0.000000033268 -1090.55492311481 -0.000000001156 -1090.55492311491 -0.000000000105 -1090.55492311490 0.000000000011 -1090.55492311 18 1.085143856648e+03 -6.128810878846e+03 2.159092462158e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306578. IVT= 271402 IEndB= 271402 NGot= 939524096 MDV= 73286159 LenX= 73286159 LenY= 73202774 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878048397. 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 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 8.02D+02 1.46D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 2.41D+02 2.56D+00. 132 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 9.43D-01 9.91D-02. 132 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 4.83D-04 2.01D-03. 102 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 8.28D-08 2.78D-05. 10 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 8.75D-12 2.22D-07. 3 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 2.16D-15 5.66D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 643 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 410.558 28.914 231.900 24.869 -12.540 152.000 648.332 71.950 480.889 71.943 -25.252 288.502 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3806.200S 2017-10-11T09:33:34.000+02:00 -18.81115 -18.79795 -18.79543 -14.05486 -9.96745 -9.96700 -9.96373 -9.95706 -9.95442 -9.94494 -9.93153 -9.91932 -9.91755 -9.91709 -9.91614 -9.91424 -9.91376 -9.91343 -9.91211 -9.91076 -9.90991 -9.90908 -9.90711 -9.90479 -9.90338 -0.98758 -0.97820 -0.97101 -0.81825 -0.78593 -0.78089 -0.77162 -0.70955 -0.69436 -0.68691 -0.68517 -0.67837 -0.67660 -0.64617 -0.59685 -0.57544 -0.56576 -0.55951 -0.55005 -0.54765 -0.52375 -0.51374 -0.49477 -0.48526 -0.47086 -0.46620 -0.44536 -0.44111 -0.43365 -0.41686 -0.41501 -0.40767 -0.40232 -0.39558 -0.39438 -0.39116 -0.38394 -0.38285 -0.37908 -0.37355 -0.36559 -0.35684 -0.35234 -0.34379 -0.33611 -0.32853 -0.32380 -0.32065 -0.31804 -0.31506 -0.30925 -0.30005 -0.29257 -0.28551 -0.26410 -0.25697 -0.23903 -0.23697 -0.23531 -0.22756 -0.21002 -0.20410 -0.18160 -0.08763 -0.04778 -0.04703 -0.03773 -0.03538 -0.02003 -0.00470 0.00629 0.04230 0.06517 0.08542 0.09331 0.09532 0.09678 0.09839 0.10180 0.11049 0.11445 0.12336 0.12541 0.12694 0.13276 0.13463 0.13982 0.14750 0.14963 0.15226 0.15334 0.15379 0.15962 0.16031 0.16602 0.17711 0.18233 0.20030 0.20377 0.20909 0.21308 0.21815 0.21859 0.22096 0.22545 0.23861 0.24843 0.25349 0.25729 0.25892 0.26676 0.27008 0.27722 0.28178 0.28543 0.29112 0.29632 0.29782 0.30073 0.31634 0.31886 0.32202 0.32627 0.32935 0.33641 0.33967 0.34440 0.34899 0.35260 0.35350 0.35912 0.36089 0.36763 0.37050 0.37168 0.37673 0.38033 0.38187 0.38367 0.38892 0.39223 0.39724 0.40117 0.40362 0.40851 0.40996 0.41492 0.41959 0.42245 0.42542 0.42676 0.43487 0.43659 0.44187 0.45166 0.45466 0.46156 0.46898 0.47287 0.47601 0.49327 0.49961 0.51803 0.52713 0.53227 0.55379 0.57240 0.57835 0.59496 0.60087 0.60955 0.61549 0.61802 0.62300 0.62403 0.63172 0.63749 0.64529 0.65314 0.66168 0.67386 0.68327 0.68723 0.70909 0.71710 0.74640 0.75721 0.77794 0.78839 0.83386 0.84913 0.87626 0.88037 0.89059 0.89808 0.90185 0.90472 0.91220 0.91400 0.92112 0.93818 0.94596 0.94692 0.96214 0.97647 0.98721 0.99801 1.00752 1.02010 1.03636 1.04489 1.05410 1.05862 1.07970 1.08775 1.10347 1.11576 1.14646 1.15004 1.16548 1.16997 1.18762 1.19281 1.19916 1.24751 1.25562 1.27423 1.29663 1.31398 1.34893 1.36149 1.45449 1.47032 1.47922 1.48581 1.68872 1.77598 1.83220 22.26353 22.26923 22.30052 22.48535 22.50430 22.51159 22.52228 22.54374 22.55531 22.57254 22.58289 22.60459 22.61586 22.62883 22.64557 22.66255 22.67374 22.70189 22.76202 22.76612 22.76912 31.47474 41.48055 41.55707 41.58635 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 O O O 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 -0.275275 -0.309047 -0.248417 -0.015729 0.347382 0.324258 -0.288114 -0.358315 -0.320041 -0.334119 -0.393027 -0.319806 0.342094 -0.359892 -0.383993 0.419595 -0.206639 -0.194185 -0.255187 -0.371577 -0.361064 -0.344846 -0.220522 -0.216858 -0.232349 0.214633 0.240064 0.252355 0.252450 0.267539 0.255452 0.233527 0.227179 0.265057 0.255549 0.226157 0.228170 0.228489 0.228072 0.263363 0.244552 0.230420 0.230432 0.232211 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 25 O O O N C C C C C C C C C C C C C C C C C C C C C -0.275275 -0.309047 -0.248417 -0.015729 0.347382 0.324258 0.166582 -0.105960 -0.067590 -0.066580 -0.137575 0.140900 0.342094 -0.094834 -0.128444 0.419595 0.019517 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