Gaussian 09 GINC-KIMIK2023 CBGUSER 000233951 EM64L-G09RevD.01 18-Dec-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 256.1720999999999 0 1 AuxInfo=1/0/N:15,19,12,17,18,13,14,8,7,16,9,6,10,11,20,5,4,1,2,3/CRV:4.3,5.3,6.3,7.3,11.3,13.3,14.3,15.3,18.1,20.1/rA:40O1OO1NNCCCC3C3C3CC3C3CCC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s8;s4s9;s1s5s6;s4;s9;s10;s12;s5;s13;s14s17;s16;s2s3s16;s6;s7;s7;s8;s8;s12;s12;s13;s14;s5;s15;s15;s15;s16;s17;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16344.inp" -scrdir="/scratch/" chk=000233951.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 000233951 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 16 16 16 14 14 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 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 10 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 19 19 19 11 20 40 20 7 10 12 11 16 30 7 8 11 21 22 23 9 24 25 10 13 14 15 26 27 17 28 18 29 31 32 33 19 20 34 18 35 36 37 38 39 1.2226 1.3753 0.9944 1.2054 1.4942 1.4291 1.4928 1.3936 1.4748 1.0235 1.5379 1.5326 1.5324 1.1264 1.1145 1.1134 1.5033 1.1117 1.1129 1.4203 1.3996 1.4116 1.5279 1.1154 1.1139 1.3967 1.0902 1.3938 1.0885 1.0981 1.0962 1.0955 1.527 1.5337 1.135 1.3971 1.0867 1.0895 1.0975 1.0994 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 7 7 10 11 11 16 7 7 7 8 8 11 4 4 4 6 6 22 6 6 6 9 9 24 8 8 10 4 4 9 1 1 5 4 4 4 15 15 26 9 9 17 10 10 18 12 12 12 31 31 32 5 5 5 19 19 20 13 13 18 14 14 17 16 16 16 37 37 38 2 2 3 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 40 10 12 12 16 30 30 8 11 21 11 21 21 6 22 23 22 23 23 9 24 25 24 25 25 10 13 13 9 14 14 5 6 6 15 26 27 26 27 27 17 28 28 18 29 29 31 32 33 32 33 33 19 20 34 20 34 34 18 35 35 17 36 36 37 38 39 38 39 39 3 16 16 112.73 115.5498 112.2728 117.8117 120.3896 121.7038 116.6078 110.8897 110.5969 107.6337 114.2469 108.2032 104.864 110.8881 108.0795 111.8826 109.8534 108.9807 107.0703 114.1221 109.669 108.8664 110.095 108.4337 105.2619 122.2029 118.388 119.4048 120.0662 120.5947 118.9751 120.8409 121.104 118.0253 114.8631 107.7604 107.3826 110.1666 110.3098 105.9325 121.1354 119.5518 119.3128 120.5297 120.2586 119.2093 111.6957 111.0755 112.1906 107.2615 107.1359 107.2104 112.4437 108.5691 108.9458 108.9107 110.1288 107.7186 119.4848 120.1623 120.3529 120.4697 119.5893 119.9409 111.5761 110.621 112.1783 107.2559 107.7904 107.1808 120.1114 111.1656 128.71 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 40 40 10 10 10 12 12 12 7 7 12 12 7 7 7 10 10 10 16 16 30 30 11 11 11 30 30 30 8 8 8 11 11 11 21 21 21 7 7 7 11 11 11 21 21 21 7 7 8 8 21 21 6 6 24 24 25 25 8 8 13 13 8 8 10 10 4 4 9 9 4 4 4 26 26 26 27 27 27 9 9 28 28 10 10 29 29 5 5 5 20 20 20 34 34 34 5 5 19 19 34 34 13 13 35 35 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 20 20 7 7 7 7 7 7 10 10 10 10 12 12 12 12 12 12 11 11 11 11 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 18 18 18 18 3 16 6 22 23 6 22 23 9 14 9 14 15 26 27 15 26 27 1 6 1 6 19 20 34 19 20 34 4 22 23 4 22 23 4 22 23 9 24 25 9 24 25 9 24 25 1 5 1 5 1 5 10 13 10 13 10 13 4 14 4 14 17 28 17 28 18 29 18 29 31 32 33 31 32 33 31 32 33 18 35 18 35 17 36 17 36 37 38 39 37 38 39 37 38 39 2 3 2 3 2 3 14 36 14 36 -1.7425 179.4629 -51.2674 -171.7294 70.6325 169.7399 49.2779 -68.3602 26.5667 -160.4301 163.2131 -23.7837 69.2979 -167.5125 -53.7901 -68.6888 54.5009 168.2232 4.1613 -177.8027 170.7033 -11.2606 109.2655 -130.1589 -13.1092 -57.94 62.6357 179.6853 56.7865 176.1896 -66.795 -71.021 48.3822 165.3976 174.9617 -65.6352 51.3802 -38.3756 -162.4198 82.8996 87.4183 -36.6259 -151.3065 -156.2044 79.7513 -34.9292 -97.4069 84.5625 136.6458 -41.3848 18.3507 -159.6799 14.527 -166.225 138.3422 -42.4097 -106.9875 72.2605 -7.8054 179.0785 172.9539 -0.1621 -179.1431 0.8582 0.1265 -179.8722 -172.8816 6.5611 0.1971 179.6397 54.3293 174.0371 -65.9859 -67.5645 52.1433 172.1203 175.8364 -64.4558 55.5212 -0.1209 179.945 179.8779 -0.0563 -0.1942 179.8506 -179.6426 0.4021 -179.1096 -59.7932 59.8252 60.5117 179.828 -60.5535 -57.4057 61.9107 -178.4709 -48.2175 133.1188 74.5212 -104.1426 -166.0503 15.286 0.1534 -179.8915 -179.9125 0.0426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 240 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 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 65460 LenC2= 11753 LenP2D= 37810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.70D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00307 0.00341 0.00397 0.00421 0.00473 0.00530 0.00629 0.00822 0.01137 0.01404 0.01408 0.01809 0.01965 0.02024 0.02036 0.02092 0.02115 0.02131 0.02137 0.02151 0.03282 0.03743 0.03942 0.04071 0.04246 0.04595 0.04793 0.05031 0.05379 0.05499 0.05563 0.05599 0.05661 0.05684 0.05791 0.05911 0.06348 0.06404 0.08950 0.09086 0.09391 0.09533 0.10305 0.13022 0.14308 0.14920 0.15644 0.15943 0.15992 0.15998 0.16000 0.16000 0.16009 0.16014 0.16051 0.16129 0.16295 0.17509 0.17808 0.18802 0.20457 0.21719 0.22004 0.22452 0.22686 0.24161 0.24390 0.24693 0.24757 0.25249 0.26672 0.27307 0.27857 0.28475 0.29408 0.29550 0.29841 0.30297 0.30680 0.31029 0.31396 0.32128 0.32176 0.32235 0.32296 0.32394 0.32445 0.32944 0.33736 0.33815 0.33878 0.33983 0.34117 0.34207 0.34720 0.34815 0.34882 0.35216 0.35288 0.37066 0.39083 0.39823 0.41952 0.44063 0.44598 0.45250 0.45941 0.46478 0.48218 0.49283 0.49591 0.87052 0.99506 RFO step: Lambda=-3.30757687D-08. 1 2 0.00147732 0.00000068 0.00000034 0.00000004 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 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 D101 D102 D103 D104 D105 D106 2.40830 2.65321 1.88019 2.35808 2.78834 2.65694 2.78424 2.60255 2.77384 1.93549 2.92873 2.91933 2.91209 2.08997 2.08660 2.10271 2.88512 2.09123 2.09552 2.72031 2.66764 2.70169 2.92733 2.09002 2.09018 2.67004 2.07499 2.66257 2.06657 2.08665 2.08984 2.08784 2.94147 2.88072 2.09144 2.67036 2.06852 2.07177 2.08457 2.08232 2.08634 1.91346 2.09379 2.04362 2.12440 2.10352 2.11108 2.06523 1.89254 1.90531 1.87081 2.04213 1.91478 1.83105 1.94065 1.89451 1.94554 1.90350 1.89487 1.88356 1.96081 1.93678 1.87750 1.92731 1.90968 1.84742 2.10149 2.09620 2.08549 2.09939 2.12319 2.06022 2.12782 2.10043 2.05493 1.99348 1.90560 1.87609 1.92092 1.90868 1.85341 2.13118 2.06408 2.08793 2.11441 2.09911 2.06963 1.94022 1.92836 1.93508 1.88960 1.88466 1.88407 1.96529 1.95534 1.87892 1.90799 1.87196 1.88030 2.06669 2.10656 2.10993 2.10822 2.07811 2.09683 1.92369 1.88992 1.93346 1.90544 1.90543 1.90558 2.13347 1.96493 2.18403 0.00734 -3.09452 -0.71303 -2.80691 1.40401 2.64540 0.55152 -1.52074 0.21411 -2.95789 3.12858 -0.04342 1.49280 -2.63157 -0.62819 -1.42789 0.73093 2.73431 -0.00219 3.13598 3.04995 -0.09506 1.40807 -2.71586 -0.65166 -1.64638 0.51287 2.57707 1.02158 3.11011 -1.12486 -1.22125 0.86728 2.91550 3.08759 -1.10706 0.94115 -0.86564 -3.03282 1.23710 1.29749 -0.86969 -2.88296 -2.90355 1.21245 -0.80081 -1.20500 1.93996 2.92156 -0.21667 0.79520 -2.34302 0.40700 -2.73823 2.57943 -0.56580 -1.67705 1.46091 -0.05305 3.11787 3.09216 -0.02010 -3.12457 0.01574 0.01341 -3.12946 -3.09509 0.05516 0.01675 -3.11619 1.03815 3.13654 -1.05852 -1.11240 0.98600 3.07411 3.14107 -1.04372 1.04440 -0.00246 3.13565 3.14043 -0.00464 -0.00613 -3.14108 3.12695 -0.00801 -3.12177 -1.03852 1.05067 0.97612 3.05937 -1.13463 -1.05794 1.02531 3.11450 -0.19068 2.99201 2.00038 -1.10012 -2.25406 0.92863 -0.00132 3.13356 -3.13942 -0.00454 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00003 -0.00005 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 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-0.00002 -0.00018 -0.00004 0.00003 0.00017 -0.00009 -0.00011 -0.00014 -0.00002 -0.00004 -0.00007 -0.00002 -0.00004 -0.00008 0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00001 -0.00017 -0.00013 0.00009 0.00013 0.00012 -0.00005 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00024 -0.00002 0.00032 0.00006 0.00033 0.00007 0.00001 -0.00003 0.00003 -0.00001 2.40832 2.65324 1.88021 2.35805 2.78828 2.65697 2.78421 2.60258 2.77382 1.93546 2.92877 2.91931 2.91201 2.08996 2.08660 2.10270 2.88513 2.09123 2.09552 2.72031 2.66763 2.70169 2.92728 2.09000 2.09020 2.67002 2.07500 2.66257 2.06657 2.08667 2.08985 2.08785 2.94142 2.88076 2.09147 2.67036 2.06852 2.07177 2.08455 2.08233 2.08636 1.91348 2.09371 2.04375 2.12449 2.10350 2.11099 2.06535 1.89248 1.90526 1.87093 2.04195 1.91484 1.83119 1.94057 1.89449 1.94556 1.90357 1.89485 1.88359 1.96083 1.93678 1.87750 1.92724 1.90973 1.84744 2.10155 2.09616 2.08547 2.09933 2.12322 2.06026 2.12788 2.10051 2.05478 1.99352 1.90554 1.87612 1.92090 1.90867 1.85343 2.13118 2.06408 2.08792 2.11439 2.09911 2.06966 1.94029 1.92830 1.93512 1.88958 1.88465 1.88405 1.96527 1.95541 1.87884 1.90807 1.87195 1.88025 2.06670 2.10654 2.10993 2.10821 2.07812 2.09683 1.92369 1.88995 1.93344 1.90547 1.90541 1.90557 2.13342 1.96499 2.18403 0.00722 -3.09489 -0.71353 -2.80743 1.40345 2.64416 0.55026 -1.52205 0.21436 -2.95743 3.12962 -0.04217 1.49343 -2.63099 -0.62760 -1.42800 0.73077 2.73416 -0.00212 3.13606 3.05018 -0.09483 1.40767 -2.71611 -0.65199 -1.64692 0.51248 2.57660 1.02187 3.11038 -1.12453 -1.22065 0.86786 2.91613 3.08798 -1.10669 0.94158 -0.86550 -3.03260 1.23731 1.29738 -0.86972 -2.88300 -2.90354 1.21254 -0.80074 -1.20600 1.93895 2.92082 -0.21742 0.79439 -2.34384 0.40663 -2.73859 2.57901 -0.56621 -1.67745 1.46051 -0.05284 3.11787 3.09236 -0.02011 -3.12459 0.01571 0.01340 -3.12948 -3.09527 0.05512 0.01678 -3.11601 1.03806 3.13644 -1.05866 -1.11242 0.98595 3.07404 3.14105 -1.04376 1.04432 -0.00244 3.13565 3.14046 -0.00464 -0.00616 -3.14107 3.12678 -0.00814 -3.12168 -1.03839 1.05079 0.97607 3.05936 -1.13464 -1.05797 1.02532 3.11451 -0.19044 2.99199 2.00070 -1.10006 -2.25372 0.92871 -0.00131 3.13353 -3.13939 -0.00455 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000008 0.005875 0.001477 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.474909e-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 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 10 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 19 19 19 11 20 40 20 7 10 12 11 16 30 7 8 11 21 22 23 9 24 25 10 13 14 15 26 27 17 28 18 29 31 32 33 19 20 34 18 35 36 37 38 39 1.2744 1.404 0.995 1.2478 1.4755 1.406 1.4734 1.3772 1.4679 1.0242 1.5498 1.5448 1.541 1.106 1.1042 1.1127 1.5267 1.1066 1.1089 1.4395 1.4117 1.4297 1.5491 1.106 1.1061 1.4129 1.098 1.409 1.0936 1.1042 1.1059 1.1048 1.5566 1.5244 1.1067 1.4131 1.0946 1.0963 1.1031 1.1019 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 7 7 10 11 11 16 7 7 7 8 8 11 4 4 4 6 6 22 6 6 6 9 9 24 8 8 10 4 4 9 1 1 5 4 4 4 15 15 26 9 9 17 10 10 18 12 12 12 31 31 32 5 5 5 19 19 20 13 13 18 14 14 17 16 16 16 37 37 38 2 2 3 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 40 10 12 12 16 30 30 8 11 21 11 21 21 6 22 23 22 23 23 9 24 25 24 25 25 10 13 13 9 14 14 5 6 6 15 26 27 26 27 27 17 28 28 18 29 29 31 32 33 32 33 33 19 20 34 20 34 34 18 35 35 17 36 36 37 38 39 38 39 39 3 16 16 109.6334 119.9651 117.091 121.7191 120.5227 120.9561 118.3288 108.4346 109.1663 107.1895 117.0055 109.7089 104.9112 111.1911 108.5473 111.4713 109.0625 108.5679 107.9198 112.3463 110.9695 107.573 110.4268 109.4165 105.8493 120.4067 120.1033 119.4897 120.2859 121.6499 118.0422 121.9149 120.3459 117.7389 114.218 109.1829 107.492 110.0608 109.3593 106.1926 122.1077 118.2628 119.6294 121.1465 120.2704 118.5813 111.1664 110.487 110.8721 108.2659 107.9833 107.9493 112.603 112.033 107.6544 109.3195 107.2552 107.7334 118.4125 120.6968 120.8904 120.7923 119.0671 120.1395 110.2195 108.2846 110.779 109.1739 109.1731 109.1816 122.2387 112.5822 125.1359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 40 40 10 10 10 12 12 12 7 7 12 12 7 7 7 10 10 10 16 16 30 30 11 11 11 30 30 30 8 8 8 11 11 11 21 21 21 7 7 7 11 11 11 21 21 21 7 7 8 8 21 21 6 6 24 24 25 25 8 8 13 13 8 8 10 10 4 4 9 9 4 4 4 26 26 26 27 27 27 9 9 28 28 10 10 29 29 5 5 5 20 20 20 34 34 34 5 5 19 19 34 34 13 13 35 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 20 20 7 7 7 7 7 7 10 10 10 10 12 12 12 12 12 12 11 11 11 11 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 18 18 18 3 16 6 22 23 6 22 23 9 14 9 14 15 26 27 15 26 27 1 6 1 6 19 20 34 19 20 34 4 22 23 4 22 23 4 22 23 9 24 25 9 24 25 9 24 25 1 5 1 5 1 5 10 13 10 13 10 13 4 14 4 14 17 28 17 28 18 29 18 29 31 32 33 31 32 33 31 32 33 18 35 18 35 17 36 17 36 37 38 39 37 38 39 37 38 39 2 3 2 3 2 3 14 36 14 0.4204 -177.3031 -40.8537 -160.8241 80.4439 151.5703 31.5999 -87.1321 12.2675 -169.4748 179.2546 -2.4878 85.5312 -150.7777 -35.9926 -81.8118 41.8793 156.6643 -0.1254 179.6786 174.7495 -5.4465 80.6767 -155.6072 -37.3373 -94.3306 29.3856 147.6554 58.5322 178.1965 -64.4495 -69.9727 49.6916 167.0456 176.9058 -63.4299 53.9241 -49.5975 -173.768 70.8804 74.3408 -49.8297 -165.1813 -166.361 69.4685 -45.8831 -69.0415 111.1513 167.3929 -12.4142 45.5618 -134.2453 23.3196 -156.889 147.7905 -32.4181 -96.0877 83.7037 -3.0396 178.6408 177.1677 -1.1519 -179.0248 0.9018 0.7686 -179.3049 -177.3358 3.1603 0.9595 -178.5444 59.4814 179.7108 -60.649 -63.736 56.4934 176.1336 179.9701 -59.8005 59.8397 -0.1408 179.6596 179.9337 -0.266 -0.3513 -179.9707 179.1608 -0.4587 -178.864 -59.5027 60.199 55.9276 175.2889 -65.0095 -60.6153 58.746 178.4477 -10.9249 171.4297 114.6131 -63.0323 -129.1479 53.2068 -0.0755 179.5399 -179.8755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.1720999999999 AuxInfo=1/0/N:15,19,12,17,18,13,14,8,7,16,9,6,10,11,20,5,4,1,2,3/CRV:4.3,5.3,6.3,7.3,11.3,13.3,14.3,15.3,18.1,20.1/rA:40O1OO1NNCCCC3C3C3CC3C3CCC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s8;s4s9;s1s5s6;s4;s9;s10;s12;s5;s13;s14s17;s16;s2s3s16;s6;s7;s7;s8;s8;s12;s12;s13;s14;s5;s15;s15;s15;s16;s17;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.749026 0.000000 4.600701 2.237773 0.000000 4.078631 5.175821 6.587646 0.000000 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235 236 237 238 239 240 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13242 0.85928 0.96819 0.83562 1.18930 1.03848 1.19049 0.31272 0.36753 0.34925 1.13229 0.85948 0.94800 0.87267 1.19888 1.22555 1.04737 0.41637 0.46339 0.26440 1.13246 0.85921 0.97623 0.82403 1.10736 1.05094 1.25220 0.31202 0.26742 0.40864 1.15929 0.83090 0.81889 0.78583 1.16393 0.91975 0.95448 0.36921 0.06711 0.10867 1.15917 0.83113 0.82401 0.72148 0.95749 1.16160 0.99068 0.14721 0.45001 0.13918 1.17426 0.81398 0.71758 0.63854 0.85917 0.87727 0.90904 0.03404 0.04223 0.15525 1.17433 0.81416 0.72944 0.65637 0.94552 0.85843 0.82468 0.24783 0.07192 0.11713 1.17421 0.81415 0.71866 0.66736 0.90260 0.90001 0.89187 0.19245 0.17317 0.14036 1.17428 0.81393 0.74837 0.35942 0.83463 0.89714 0.89418 0.16393 -0.19393 -0.01322 1.17435 0.81383 0.75949 0.36659 0.80466 0.92997 0.85460 0.12680 -0.08152 -0.00359 1.17451 0.81397 0.79132 0.25238 0.91897 0.74406 0.83744 0.05773 0.15619 0.07564 1.17433 0.81424 0.73299 0.63514 0.90791 0.77950 0.93846 0.13735 0.08675 0.17783 1.17435 0.81400 0.75111 0.55029 0.80241 0.94024 0.89003 0.20008 0.20661 0.06897 1.17428 0.81404 0.74702 0.52078 0.83052 0.93529 0.88793 0.23419 0.17265 0.07284 1.17420 0.81438 0.72592 0.67346 0.88554 0.92354 0.92192 0.14162 0.21991 0.22319 1.17431 0.81414 0.73122 0.60071 0.81432 0.89992 0.89412 0.05782 0.05765 0.09167 1.17434 0.81414 0.75002 0.51900 0.81806 0.91810 0.90055 0.22588 -0.00503 0.15323 1.17438 0.81408 0.75316 0.53366 0.79936 0.93010 0.89425 0.21225 0.01384 0.13474 1.17421 0.81431 0.72718 0.68653 0.92915 0.86068 0.93755 0.21245 0.12995 0.22789 1.17463 0.81385 0.81202 0.22215 0.77629 0.81996 0.85604 0.11180 0.13878 0.10764 0.50329 0.25661 0.51123 0.25374 0.51353 0.26192 0.50904 0.24958 0.50945 0.25563 0.51431 0.26963 0.51248 0.26691 0.52011 0.24291 0.52057 0.24844 0.48576 0.15887 0.51199 0.23908 0.51203 0.26344 0.51554 0.25185 0.49090 0.22376 0.52042 0.24989 0.51970 0.25316 0.51111 0.25688 0.51008 0.24536 0.51042 0.25776 0.46979 0.14573 3.5421 3.2364 -1.1499 4.9339 -132.7426 -115.5420 -114.2768 -13.0909 6.7779 6.5071 -11.8888 5.3118 6.5770 -13.0909 6.7779 6.5071 77.5549 76.3413 -89.3248 64.2722 71.2374 -23.8082 47.8198 20.0394 -16.8003 -3.5782 -3917.4884 -1843.2347 -1875.9732 -835.4790 -172.4721 -665.4059 -232.6320 -4.0950 -136.3406 -1059.1024 -963.2254 -614.0559 -124.2251 -60.8829 -224.7831 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.1720999999999 AuxInfo=1/0/N:15,19,12,17,18,13,14,8,7,16,9,6,10,11,20,5,4,1,2,3/CRV:4.3,5.3,6.3,7.3,11.3,13.3,14.3,15.3,18.1,20.1/rA:40O1OO1NNCCCC3C3C3CC3C3CCC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s8;s4s9;s1s5s6;s4;s9;s10;s12;s5;s13;s14s17;s16;s2s3s16;s6;s7;s7;s8;s8;s12;s12;s13;s14;s5;s15;s15;s15;s16;s17;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.803137 0.000000 5.139627 2.323269 0.000000 3.774218 5.593992 6.924034 0.000000 2.318752 2.627206 3.666172 3.528480 0.000000 2.446069 4.791439 6.124074 2.496472 2.499409 0.000000 3.075195 5.862840 7.120247 1.475527 3.486725 1.549817 0.000000 3.793366 4.443319 6.260287 2.923900 2.901347 1.544843 2.510515 0.000000 4.507369 4.281528 6.243403 2.467891 3.139196 2.551658 2.881788 1.526742 0.000000 4.501779 4.954521 6.624151 1.405993 3.477929 2.899275 2.495273 2.574477 1.439527 0.000000 1.274420 3.961169 4.837504 3.056694 1.377213 1.541010 2.518897 2.631200 3.288371 3.478346 0.000000 4.524291 6.653830 7.719019 1.473359 4.603022 3.803782 2.515562 4.394924 3.831423 2.515122 4.122791 0.000000 5.668028 4.140272 6.342313 3.748259 3.901511 3.835002 4.292131 2.546696 1.411652 2.462861 4.404998 4.977777 0.000000 5.693463 5.426819 7.079844 2.475945 4.454753 4.314105 3.813758 3.868825 2.459934 1.429674 4.711729 2.931522 2.806863 0.000000 5.856834 7.988505 9.209172 2.538289 6.001803 4.798249 3.341403 5.203405 4.605229 3.325076 5.441520 1.549078 5.649182 3.484911 0.000000 2.802401 2.436985 2.463834 4.674316 1.467853 3.869573 4.740303 4.359513 4.483096 4.674355 2.470771 5.489046 5.063535 5.420275 6.990479 0.000000 6.650581 4.703790 6.817837 4.277198 4.796154 4.994663 5.175703 3.861803 2.471716 2.871868 5.432248 5.209317 1.412924 2.453678 5.755255 5.759818 0.000000 6.644753 5.313559 7.166395 3.762716 5.017843 5.169338 4.964305 4.362483 2.836000 2.472439 5.543254 4.340275 2.427592 1.408974 4.798016 5.908415 1.413091 0.000000 3.328490 3.474666 3.073030 4.665685 2.516697 4.619034 5.037658 5.255978 5.068356 4.817564 3.250910 5.074876 5.706791 5.297343 6.618087 1.556560 6.118001 5.917963 0.000000 4.236265 1.404019 1.247844 5.761962 2.481383 4.938492 5.948133 5.025008 5.009993 5.432655 3.736436 6.655822 5.183435 5.980453 8.115425 1.524412 5.757757 6.125063 2.513315 0.000000 2.608468 5.485122 6.688419 3.423477 3.245001 1.105962 2.153647 2.182218 3.489561 3.935918 2.115413 4.618402 4.695258 5.363573 5.478344 4.492942 5.943399 6.203763 5.362439 5.563997 0.000000 2.729003 6.366273 7.300516 2.105441 3.812097 2.176914 1.104181 3.471247 3.903810 3.374031 2.661080 2.591526 5.312082 4.577123 3.483431 4.843627 6.147611 5.823787 4.966474 6.213439 2.494901 0.000000 4.007602 6.703428 8.109702 2.148775 4.446769 2.176765 1.112708 2.766180 3.232767 2.969799 3.468756 3.029646 4.567566 4.220866 3.345826 5.771065 5.469748 5.308913 6.140833 6.913003 2.427691 1.792595 0.000000 4.007067 3.856419 5.741446 3.904241 2.812861 2.198814 3.487085 1.106630 2.175983 3.431246 2.845227 5.370140 2.701536 4.598520 6.271252 4.147963 4.093014 4.855555 5.300054 4.553262 2.598281 4.335735 3.802021 0.000000 4.561938 5.465227 7.327176 3.408283 3.981888 2.156531 2.806551 1.108901 2.164768 3.129821 3.530184 4.812938 3.013768 4.371875 5.328136 5.439376 4.300920 4.835843 6.330136 6.100768 2.396558 3.797330 2.603529 1.767647 0.000000 4.932516 6.443737 7.406424 2.113025 4.685580 4.450467 3.392000 4.913560 4.095751 2.701269 4.500612 1.105991 5.043374 2.653132 2.190483 5.369424 5.028611 3.987653 4.721551 6.420807 5.377407 3.490549 4.026984 5.789325 5.475335 0.000000 4.078598 6.946320 7.736975 2.091371 4.672337 3.883487 2.595270 4.817534 4.537838 3.367097 3.996332 1.106073 5.784857 3.950999 2.181511 5.417464 6.146866 5.349194 4.919447 6.738049 4.544644 2.189720 3.209647 5.746025 5.264796 1.768867 0.000000 6.015717 4.072397 6.370747 4.624055 4.199349 4.169679 4.914023 2.720494 2.160186 3.449600 4.744462 5.944976 1.098040 3.904865 6.624728 5.328487 2.176254 3.425710 6.208906 5.255772 4.858253 5.937232 5.124695 2.472906 3.064458 6.072900 6.682827 0.000000 6.095496 6.218588 7.649475 2.731011 5.113584 4.963060 4.185089 4.762825 3.459588 2.194565 5.276143 2.589664 3.900086 1.093581 2.968731 5.948254 3.432032 2.157639 5.554311 6.613344 5.994537 4.760346 4.592286 5.564351 5.236096 2.064609 3.625321 4.998122 0.000000 3.237127 2.238453 3.886762 3.448579 1.024217 2.667927 3.631110 2.499710 2.425105 2.995851 2.096872 4.642612 2.953294 3.863527 5.936849 2.151844 3.840199 4.212677 3.096254 2.639860 3.539761 4.209511 4.477710 2.347584 3.603471 4.666316 4.945762 3.245920 4.667103 0.000000 6.482096 7.997456 9.420172 2.823850 6.272409 5.120888 3.805289 5.198010 4.373994 3.134799 5.875855 2.203217 5.207112 2.984964 1.104207 7.327128 5.134475 4.132630 7.026139 8.300015 5.872488 4.214423 3.706166 6.249452 5.255477 2.570701 3.107244 6.204646 2.473382 6.025497 0.000000 6.529736 8.776459 9.833723 3.480935 6.798575 5.759241 4.283746 6.261025 5.630602 4.286461 6.252927 2.195863 6.634363 4.249158 1.105897 7.649367 6.619339 5.531355 7.082765 8.804833 6.420304 4.225890 4.340913 7.313983 6.422589 2.515120 2.525358 7.642583 3.509676 6.797560 1.791021 0.000000 5.853405 8.420530 9.681277 2.828268 6.270277 4.658610 3.137693 5.143781 4.828484 3.755819 5.505541 2.199966 5.968780 4.209587 1.104837 7.360692 6.272344 5.490901 7.148511 8.550907 5.142503 3.222497 2.835630 6.243199 5.081630 3.110816 2.530881 6.845137 3.891626 6.260232 1.786965 1.787946 0.000000 2.501239 3.206328 2.742028 5.266455 2.089217 4.100338 5.057736 4.815590 5.227656 5.462612 2.606710 6.060483 5.913319 6.346266 7.556586 1.106742 6.735257 6.917709 2.160963 2.139269 4.475504 4.993999 6.062431 4.547358 5.823138 6.062360 5.817444 6.089729 6.852608 2.962007 8.002413 8.199083 7.813593 0.000000 7.594352 5.050983 7.195931 5.371718 5.610236 5.963609 6.241216 4.731245 3.460647 3.966470 6.360645 6.278893 2.184857 3.448405 6.774818 6.465753 1.094613 2.187061 6.868680 6.232794 6.869271 7.224078 6.502839 4.791063 5.111314 6.042046 7.226076 2.514616 4.335747 4.611337 6.085499 7.608385 7.301967 7.455547 0.000000 7.592900 6.040440 7.783464 4.638448 5.953415 6.230309 5.932508 5.458726 3.932238 3.456673 6.536704 4.964414 3.427463 2.165202 5.280380 6.707994 2.180488 1.096335 6.554918 6.835854 7.275502 6.734221 6.265432 5.933490 5.908429 4.447134 5.991743 4.340811 2.464798 5.165860 4.523094 5.856681 6.077648 7.755672 2.525559 0.000000 4.111001 3.918642 2.808587 5.750270 3.460135 5.646128 6.101803 6.290596 6.124976 5.897901 4.209311 6.068429 6.673814 6.292984 7.607411 2.196954 7.024595 6.835254 1.103106 2.727000 6.316971 5.956432 7.208784 6.244068 7.372256 5.646705 5.845434 7.119537 6.500410 4.040715 8.037477 7.994466 8.162199 2.500034 7.695562 7.391388 0.000000 2.779648 4.367991 4.064661 4.262454 2.752312 4.337812 4.526616 5.249660 5.168574 4.731342 2.999672 4.493390 6.035562 5.324239 6.034132 2.171023 6.509825 6.176080 1.101915 3.457751 5.014807 4.248326 5.637595 5.466763 6.251608 4.248262 4.138270 6.617704 5.456954 3.488992 6.589893 6.431537 6.501486 2.457583 7.370803 6.845669 1.797083 0.000000 4.021139 3.420158 3.441424 4.394134 2.797065 4.811778 5.073274 5.222283 4.715905 4.335714 3.672702 4.729981 5.212805 4.550644 6.221983 2.204794 5.397859 5.076832 1.104042 2.809872 5.709451 5.150732 6.144539 5.346222 6.294300 4.191009 4.778561 5.826233 4.760790 3.037789 6.500154 6.666784 6.884241 3.089718 6.116805 5.610368 1.798807 1.797932 0.000000 5.764246 0.994955 2.406907 6.507685 3.620646 5.737439 6.822977 5.267659 5.043050 5.766412 4.946557 7.552178 4.671832 6.102547 8.859810 3.300618 5.090408 5.797160 4.227408 1.974829 6.404397 7.354187 7.633160 4.597477 6.237730 7.281120 7.885568 4.479507 6.902606 3.192302 8.805206 9.639273 9.325203 3.988670 5.236633 6.420660 4.494672 5.201466 4.113937 0.000000 0.4497476 0.2569596 0.2112011 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= 237 237 237 237 237 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 65460 LenC2= 11755 LenP2D= 37854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.01D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 234 234 234 235 235 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -917.160536707743 -917.116804660523 0.043732047220 -917.428924247062 -0.312119586539 -917.373810760500 0.055113486562 -917.570998448867 -0.197187688366 -917.605481013145 -0.034482564278 -917.605990368872 -0.000509355727 -917.606369508037 -0.000379139165 -917.606384454365 -0.000014946328 -917.606387159902 -0.000002705537 -917.606440025442 -0.000052865541 -917.606440536639 -0.000000511197 -917.606440396706 0.000000139933 -917.606440606946 -0.000000210241 -917.606440613943 -0.000000006996 -917.606440614725 -0.000000000782 -917.606440614902 -0.000000000177 -917.606440614937 -0.000000000035 -917.606440615 18 9.138195106866e+02 -5.391655327506e+03 1.934695060653e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 939524096 MDV= 521132127 LenX= 521132127 LenY= 521074086 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.39356912e+00 1.27330046e+00 -4.52407599e-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 8 8 8 7 7 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 -0.048010812 -0.015768492 0.047973448 0.025316702 0.014238513 -0.012411277 -0.052522944 -0.047426548 -0.005788133 0.012279526 0.000603941 0.013663001 -0.001902261 0.004320750 0.002796443 -0.000773781 -0.008319362 0.012897936 -0.004070742 0.006587329 -0.000456406 0.003241660 -0.010825363 0.003873928 0.000038690 -0.003240767 0.000651293 -0.014377213 0.005318630 0.006784018 0.035921589 0.010446954 -0.041606130 -0.015386046 0.000801393 -0.010084453 0.002009216 -0.001990758 -0.002309469 0.000396494 0.007013307 0.000114690 0.006663666 0.000700332 0.001302973 -0.004573999 -0.015116440 0.006041750 0.005608665 -0.006598604 -0.009152358 0.003522598 0.007226796 -0.006370573 -0.003038868 0.012713567 0.001403904 0.028276414 0.031177523 0.014925072 -0.003379591 0.007890331 -0.010064958 0.003372862 -0.002180255 -0.003852955 0.000777610 -0.000268809 -0.001470807 0.001299184 0.002550726 0.001276727 -0.002009029 0.001240639 0.000053781 -0.000321097 -0.002023474 0.006932971 0.003459908 -0.001982278 -0.002804424 -0.000368582 -0.004792328 0.000977856 0.000519112 0.002653865 -0.000893292 0.002164519 -0.002188493 0.001159523 0.002434542 -0.001387027 -0.003656925 -0.000874096 0.006177935 0.000493119 -0.000353154 -0.002498278 0.005765137 0.014514644 0.006816848 -0.012142357 0.002745010 -0.002161676 -0.004768267 0.001491412 0.002936314 -0.002981165 -0.004780612 -0.001658939 -0.001777388 0.000496715 -0.000071418 0.003943464 0.003174731 -0.000539766 -0.003345930 -0.002982646 -0.000376619 0.002906229 0.052522944 0.012673901 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -917.624668512345 -917.624727340254 -0.000058827909 -917.624726791361 0.000000548892 -917.624879280110 -0.000152488748 -917.624878382431 0.000000897679 -917.624879923326 -0.000001540895 -917.624880066643 -0.000000143317 -917.624880079834 -0.000000013191 -917.624880081240 -0.000000001406 -917.624880081414 -0.000000000175 -917.624880081486 -0.000000000072 -917.624880081409 0.000000000077 -917.624880081 12 9.131417075032e+02 -5.380395480932e+03 1.929438128305e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 939524096 MDV= 521132127 LenX= 521132127 LenY= 521074086 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.825893 -18.778408 -18.727395 -14.024781 -14.017640 -10.050066 -9.996477 -9.964969 -9.944649 -9.938061 -9.936034 -9.921569 -9.910745 -9.908238 -9.900411 -9.899961 -9.896012 -9.895369 -9.891826 -9.891714 -1.030293 -0.950377 -0.942173 -0.870791 -0.847791 -0.768071 -0.746983 -0.709807 -0.688879 -0.682181 -0.661662 -0.623178 -0.605187 -0.588889 -0.575093 -0.557661 -0.535444 -0.529192 -0.508360 -0.482054 -0.467064 -0.446791 -0.438345 -0.432491 -0.421568 -0.415410 -0.412314 -0.401893 -0.393231 -0.384999 -0.380709 -0.376527 -0.371116 -0.368350 -0.360899 -0.354552 -0.346722 -0.341484 -0.334791 -0.332727 -0.327900 -0.323727 -0.314163 -0.306771 -0.305382 -0.294128 -0.288641 -0.283166 -0.252136 -0.247672 -0.218916 -0.214441 -0.198038 -0.161675 -0.063100 -0.035083 -0.022534 -0.018484 0.022827 0.068524 0.079467 0.085494 0.085865 0.096866 0.100523 0.106316 0.112941 0.115210 0.120884 0.126576 0.127629 0.134080 0.136662 0.140938 0.144121 0.153013 0.157007 0.159171 0.162043 0.167657 0.172045 0.174863 0.182122 0.188246 0.193423 0.197629 0.201016 0.212834 0.214644 0.222996 0.228689 0.233898 0.241010 0.243154 0.254949 0.262566 0.269047 0.275162 0.283707 0.289548 0.297551 0.299858 0.307781 0.315056 0.321631 0.333422 0.336388 0.340641 0.345692 0.355590 0.363775 0.366985 0.371188 0.378241 0.384606 0.387318 0.387683 0.398066 0.402724 0.408776 0.414654 0.425909 0.432935 0.437312 0.440437 0.461650 0.464230 0.468981 0.476014 0.490796 0.495190 0.501723 0.513554 0.536781 0.545126 0.553095 0.559513 0.577794 0.594844 0.598489 0.609246 0.629987 0.636783 0.649975 0.663122 0.681553 0.686371 0.711116 0.716736 0.733237 0.754418 0.758745 0.778085 0.788277 0.805012 0.823585 0.841225 0.848582 0.870404 0.883455 0.896728 0.921317 0.924819 0.939477 0.946563 0.951017 0.966392 0.988640 0.997328 1.004690 1.019732 1.038520 1.053044 1.063648 1.073464 1.085717 1.094233 1.102464 1.112303 1.118867 1.127232 1.143543 1.157382 1.171503 1.199679 1.214060 1.235577 1.252787 1.272921 1.307339 1.337962 1.381769 1.403340 1.471590 1.489987 1.504620 1.597160 1.599327 1.682583 1.745110 22.329272 22.382468 22.460420 22.520538 22.560519 22.577848 22.587288 22.606166 22.616716 22.626927 22.646442 22.688296 22.691288 22.716232 22.793186 31.514674 31.580924 41.437223 41.522018 41.583637 29.116239 29.116952 29.117620 22.044415 22.046592 15.956924 15.957074 15.958364 15.955597 15.957912 15.958992 15.956233 15.956269 15.954643 15.955740 15.954762 15.954388 15.956408 15.955878 15.957076 2.508446 2.848957 2.407150 1.777970 2.116793 1.510414 1.454889 1.627554 1.534619 1.562068 1.589097 1.580535 1.508219 1.639817 1.453255 1.628129 1.580776 1.474380 1.462068 1.541466 1.152328 1.282199 1.309549 1.331618 2.333626 1.233747 1.133849 1.466286 1.297036 1.310277 1.277582 1.356887 1.315236 1.334541 2.008720 1.348530 1.651195 1.305923 1.168537 1.563106 1.269174 1.467965 1.223502 1.348446 1.343185 1.488815 2.285256 1.544946 1.349672 2.321134 1.521221 1.769399 2.292860 1.569826 2.303164 1.401047 1.941250 1.657833 1.594771 1.283724 1.233588 1.491871 1.146456 1.513560 1.235879 1.337230 1.347929 1.669526 1.391230 1.331147 1.276713 1.501765 1.921898 1.194185 1.290793 1.190683 1.510842 1.102068 1.154827 1.458958 1.254098 1.204914 1.349287 1.477445 1.440680 1.425748 1.390073 1.430050 1.308017 1.838000 1.227402 1.414976 1.269072 1.506595 1.477218 1.872350 1.589196 1.488057 1.639084 1.572663 1.640553 1.616435 1.413209 1.519250 1.893097 1.812701 1.564859 1.815887 1.680176 1.761789 1.941919 2.019296 1.793589 1.911001 1.983094 2.156255 1.999108 1.952195 2.033506 1.722584 2.037856 2.120769 1.885716 2.230003 2.033984 2.185979 2.179238 2.978552 2.237157 2.080815 2.146342 2.826286 1.954205 2.436324 2.169828 2.147569 2.076762 1.911991 2.294206 2.081243 2.798450 2.846162 2.772355 2.224893 2.060864 2.188327 2.368774 2.258006 2.475492 2.525155 2.347941 2.286715 2.509599 2.567195 2.665414 2.781583 2.614270 2.972070 2.708252 2.901569 2.876911 2.924859 2.773023 2.974171 2.977650 2.916659 2.937069 2.973149 2.959859 2.955916 2.820110 3.005803 2.839121 2.881048 2.752026 2.656764 2.663752 2.628611 2.683267 2.656381 2.718412 2.673935 2.626215 2.728206 2.963862 2.684232 2.846229 2.776287 2.978273 3.001567 2.843095 2.853568 3.049425 3.091089 3.055430 3.613105 4.435533 4.629622 5.161887 5.133438 57.408392 57.406922 57.405134 57.407404 57.409344 57.402166 57.399693 57.405003 57.384593 57.389189 57.395726 57.387876 57.398054 57.393998 57.382686 80.073367 80.070881 105.853686 105.842504 105.842958 9.131417075032D+02 PT7126.600S 2017-12-19T00:17:31.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O N N 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 -0.243262 -0.428392 -0.190498 -0.178070 -0.381961 -0.221357 -0.439793 -0.574832 0.321300 0.254819 0.177790 -0.384509 -0.398107 -0.389525 -0.703666 -0.135886 -0.268300 -0.259817 -0.699897 0.166841 0.240107 0.235027 0.224550 0.241385 0.234912 0.216065 0.220612 0.236987 0.230993 0.355371 0.248937 0.224531 0.232606 0.285339 0.229689 0.227139 0.232010 0.244563 0.231822 0.384478 0.00000 -10.05007 -9.99648 -9.96497 -9.94465 -9.93806 -9.93603 -9.92157 -9.91075 -9.90824 -9.90041 -9.89996 -9.89601 -9.89537 -9.89183 -9.89171 -1.03029 -0.95038 -0.94217 -0.87079 -0.84779 -0.76807 -0.74698 -0.70981 -0.68888 -0.68218 -0.66166 -0.62318 -0.60519 -0.58889 -0.57509 -0.55766 -0.53544 -0.52919 -0.50836 -0.48205 -0.46706 -0.44679 -0.43834 -0.43249 -0.42157 -0.41541 -0.41231 -0.40189 -0.39323 -0.38500 -0.38071 -0.37653 -0.37112 -0.36835 -0.36090 -0.35455 -0.34672 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13250 0.85921 0.96945 0.86379 1.15198 1.04074 1.18809 0.32593 0.39012 0.36946 1.13236 0.85940 0.95307 0.88490 1.15057 1.19972 1.09719 0.38098 0.44579 0.32995 1.13255 0.85913 0.97882 0.85180 1.10396 1.08798 1.18121 0.27741 0.38621 0.36322 1.15909 0.83115 0.80459 0.73975 1.19417 0.93575 0.96422 0.39528 0.06773 0.09168 1.15914 0.83111 0.82364 0.72343 0.96897 1.16630 0.98428 0.15267 0.47108 0.10777 1.17428 0.81400 0.71899 0.62699 0.84888 0.88069 0.90929 0.03209 0.06519 0.13992 1.17432 0.81418 0.73073 0.64795 0.94229 0.85422 0.83642 0.22955 0.09163 0.12480 1.17423 0.81415 0.71800 0.66711 0.89858 0.89681 0.88911 0.19982 0.17843 0.15152 1.17430 0.81398 0.74357 0.38958 0.82946 0.88273 0.89593 0.20396 -0.20259 -0.03724 1.17438 0.81389 0.75962 0.36548 0.80160 0.92781 0.84504 0.15336 -0.09864 -0.03025 1.17456 0.81401 0.78849 0.27694 0.90355 0.73265 0.83833 0.06143 0.16048 0.05456 1.17432 0.81427 0.73329 0.63285 0.90685 0.77544 0.95085 0.12671 0.07318 0.18990 1.17439 0.81404 0.75059 0.55798 0.78289 0.93366 0.89753 0.22181 0.20846 0.06624 1.17430 0.81407 0.74468 0.53785 0.82001 0.92555 0.89250 0.25948 0.15793 0.06166 1.17425 0.81437 0.72572 0.68365 0.88118 0.90848 0.91714 0.14825 0.20087 0.22604 1.17431 0.81416 0.73563 0.57693 0.82717 0.89962 0.88803 0.06283 0.06584 0.07204 1.17436 0.81420 0.74808 0.52559 0.80735 0.90741 0.90634 0.24334 -0.00040 0.15097 1.17442 0.81410 0.75313 0.54992 0.77764 0.92450 0.90063 0.22756 0.01400 0.11384 1.17425 0.81432 0.72710 0.69782 0.93217 0.83159 0.94424 0.20684 0.11599 0.22882 1.17470 0.81386 0.81109 0.25397 0.79928 0.75257 0.86499 0.06977 0.16594 0.13360 0.51060 0.24845 0.51265 0.24098 0.51442 0.26297 0.51236 0.24614 0.51050 0.25599 0.51631 0.26280 0.51553 0.26386 0.51702 0.25511 0.51822 0.25264 0.48220 0.13659 0.51046 0.25180 0.50898 0.27412 0.51107 0.26375 0.50335 0.21039 0.51638 0.25840 0.51684 0.26298 0.50772 0.25234 0.50741 0.23194 0.50882 0.27347 0.46992 0.14050 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 O O O N N 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 -0.291261 -0.433942 -0.222288 -0.183407 -0.388390 -0.210331 -0.446085 -0.587744 0.306317 0.287726 0.194998 -0.377650 -0.407575 -0.388039 -0.679943 -0.116558 -0.277226 -0.249723 -0.673133 0.160234 0.240947 0.246373 0.222611 0.241499 0.233506 0.220889 0.220614 0.227874 0.229139 0.381219 0.237735 0.216903 0.225174 0.286258 0.225219 0.220182 0.239936 0.260651 0.217704 0.389588 0.00000 1.29272554e+00 2.45370775e-01 -2.69413123e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2858 0.6237 -0.6848 3.4138 -139.1877 -106.3538 -116.5847 -4.4621 4.4851 4.5760 -18.4790 14.3549 4.1241 -4.4621 4.4851 4.5760 102.5551 32.1203 -71.7123 27.0333 40.9674 1.8881 64.2128 2.6337 -19.5558 1.0720 -3945.6625 -1757.6705 -2066.3569 -729.3372 -343.4057 -528.2505 -266.9947 -131.1503 -248.1201 -917.2477 -1062.8570 -585.1665 -179.7261 -64.4960 -199.2827 0 -917.6248801 5.281E-9 9.668E-6 -13.7386832,10.6725488,3.0661344,-3.3174661,3.3345297,3.4021547 C01 [X(C15H20N2O3)] 1.2927255 0.2453708 -0.2694131 @ -0.000016628 0.000004386 0.000003680 0.000009910 -0.000005858 -0.000007211 -0.000004448 -0.000012386 -0.000007865 -0.000007973 0.000015327 0.000027753 -0.000007256 -0.000005555 -0.000045364 -0.000005726 -0.000009246 0.000009825 0.000002325 0.000010430 0.000001963 -0.000005825 0.000000724 -0.000001479 -0.000013160 0.000004245 0.000011723 -0.000001713 -0.000010571 -0.000035137 0.000012163 0.000013996 0.000010712 -0.000002763 0.000007457 -0.000006153 0.000003900 0.000001370 0.000007662 0.000004183 -0.000001970 0.000006354 -0.000015047 -0.000016227 -0.000006249 0.000005628 0.000014360 -0.000012325 0.000002975 -0.000004472 0.000010659 0.000006385 -0.000002062 0.000001613 -0.000005478 -0.000001635 0.000013401 0.000017468 0.000024807 -0.000006869 -0.000002011 -0.000002270 -0.000000694 -0.000001300 0.000006671 -0.000005537 -0.000004101 -0.000002100 -0.000004489 -0.000004179 0.000001151 0.000000035 -0.000006746 -0.000003411 0.000006089 0.000001629 -0.000006090 0.000001338 -0.000004087 0.000000038 0.000002153 0.000003766 -0.000006134 0.000005409 0.000006983 -0.000002424 0.000003945 0.000000210 0.000002712 0.000028444 0.000005984 0.000001949 0.000001810 -0.000005365 0.000005336 -0.000001036 -0.000000680 0.000003525 0.000005758 0.000002557 -0.000005009 0.000004744 0.000005502 -0.000006085 0.000005518 0.000005761 -0.000004353 0.000003033 0.000009626 -0.000004111 -0.000009619 0.000003189 0.000001021 -0.000005773 0.000005286 0.000004340 -0.000011835 -0.000000945 -0.000011874 -0.000005987 256.1720999999999 AuxInfo=1/0/N:15,19,12,17,18,13,14,8,7,16,9,6,10,11,20,5,4,1,2,3/CRV:4.3,5.3,6.3,7.3,11.3,13.3,14.3,15.3,18.1,20.1/rA:40O1OO1NNCCCC3C3C3CC3C3CCC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s8;s4s9;s1s5s6;s4;s9;s10;s12;s5;s13;s14s17;s16;s2s3s16;s6;s7;s7;s8;s8;s12;s12;s13;s14;s5;s15;s15;s15;s16;s17;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000233951 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H20N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.1720999999999 0 1 AuxInfo=1/0/N:15,19,12,17,18,13,14,8,7,16,9,6,10,11,20,5,4,1,2,3/CRV:4.3,5.3,6.3,7.3,11.3,13.3,14.3,15.3,18.1,20.1/rA:40O1OO1NNCCCC3C3C3CC3C3CCC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s8;s4s9;s1s5s6;s4;s9;s10;s12;s5;s13;s14s17;s16;s2s3s16;s6;s7;s7;s8;s8;s12;s12;s13;s14;s5;s15;s15;s15;s16;s17;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30471.inp" -scrdir="/scratch/" chk=000233951-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000233951 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 16 16 16 14 14 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 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000311 0.000063 0.112963 0.027220 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.279767e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1620.1908116947 240 560 240 74 74 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 40 40 40 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 0 256.1720999999999 AuxInfo=1/0/N:15,19,12,17,18,13,14,8,7,16,9,6,10,11,20,5,4,1,2,3/CRV:4.3,5.3,6.3,7.3,11.3,13.3,14.3,15.3,18.1,20.1/rA:40O1OO1NNCCCC3C3C3CC3C3CCC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s8;s4s9;s1s5s6;s4;s9;s10;s12;s5;s13;s14s17;s16;s2s3s16;s6;s7;s7;s8;s8;s12;s12;s13;s14;s5;s15;s15;s15;s16;s17;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.803137 0.000000 5.139627 2.323269 0.000000 3.774218 5.593992 6.924034 0.000000 2.318752 2.627206 3.666173 3.528479 0.000000 2.446069 4.791440 6.124074 2.496472 2.499408 0.000000 3.075194 5.862840 7.120246 1.475528 3.486725 1.549817 0.000000 3.793366 4.443319 6.260287 2.923899 2.901347 1.544843 2.510515 0.000000 4.507369 4.281528 6.243403 2.467891 3.139196 2.551658 2.881788 1.526741 0.000000 4.501779 4.954521 6.624150 1.405992 3.477928 2.899274 2.495273 2.574476 1.439527 0.000000 1.274420 3.961169 4.837504 3.056694 1.377213 1.541010 2.518897 2.631200 3.288371 3.478346 0.000000 4.524291 6.653830 7.719019 1.473358 4.603021 3.803781 2.515562 4.394924 3.831423 2.515122 4.122791 0.000000 5.668028 4.140273 6.342312 3.748259 3.901511 3.835003 4.292131 2.546695 1.411652 2.462861 4.404998 4.977777 0.000000 5.693462 5.426819 7.079844 2.475944 4.454752 4.314105 3.813757 3.868824 2.459935 1.429674 4.711729 2.931521 2.806864 0.000000 5.856833 7.988505 9.209172 2.538289 6.001803 4.798249 3.341403 5.203404 4.605228 3.325076 5.441520 1.549078 5.649182 3.484910 0.000000 2.802402 2.436985 2.463834 4.674316 1.467853 3.869573 4.740303 4.359514 4.483097 4.674354 2.470772 5.489046 5.063535 5.420275 6.990479 0.000000 6.650581 4.703790 6.817836 4.277198 4.796153 4.994663 5.175704 3.861803 2.471717 2.871868 5.432248 5.209317 1.412925 2.453679 5.755255 5.759817 0.000000 6.644753 5.313559 7.166395 3.762716 5.017842 5.169338 4.964306 4.362483 2.836000 2.472440 5.543254 4.340275 2.427592 1.408975 4.798016 5.908415 1.413091 0.000000 3.328490 3.474666 3.073030 4.665684 2.516697 4.619033 5.037657 5.255977 5.068356 4.817564 3.250910 5.074875 5.706791 5.297342 6.618086 1.556560 6.118000 5.917962 0.000000 4.236266 1.404019 1.247843 5.761963 2.481383 4.938493 5.948133 5.025008 5.009994 5.432655 3.736437 6.655822 5.183435 5.980453 8.115425 1.524412 5.757757 6.125063 2.513315 0.000000 2.608469 5.485122 6.688419 3.423478 3.245001 1.105963 2.153647 2.182218 3.489561 3.935918 2.115413 4.618402 4.695258 5.363573 5.478343 4.492943 5.943399 6.203763 5.362438 5.563998 0.000000 2.729003 6.366273 7.300516 2.105443 3.812097 2.176914 1.104181 3.471247 3.903811 3.374031 2.661080 2.591526 5.312082 4.577123 3.483431 4.843628 6.147612 5.823788 4.966474 6.213439 2.494901 0.000000 4.007601 6.703428 8.109701 2.148775 4.446769 2.176765 1.112708 2.766180 3.232766 2.969799 3.468755 3.029646 4.567566 4.220866 3.345826 5.771065 5.469748 5.308913 6.140832 6.913003 2.427691 1.792595 0.000000 4.007067 3.856420 5.741446 3.904240 2.812861 2.198814 3.487085 1.106630 2.175983 3.431245 2.845227 5.370140 2.701535 4.598520 6.271251 4.147963 4.093014 4.855555 5.300053 4.553262 2.598281 4.335736 3.802021 0.000000 4.561938 5.465227 7.327175 3.408283 3.981887 2.156531 2.806552 1.108900 2.164768 3.129821 3.530183 4.812938 3.013768 4.371875 5.328136 5.439376 4.300921 4.835844 6.330136 6.100768 2.396558 3.797330 2.603530 1.767646 0.000000 4.932516 6.443738 7.406425 2.113025 4.685580 4.450467 3.392000 4.913560 4.095752 2.701269 4.500612 1.105991 5.043375 2.653132 2.190483 5.369424 5.028611 3.987653 4.721551 6.420808 5.377407 3.490550 4.026984 5.789325 5.475336 0.000000 4.078597 6.946320 7.736974 2.091371 4.672336 3.883486 2.595270 4.817533 4.537838 3.367097 3.996332 1.106073 5.784857 3.950998 2.181511 5.417464 6.146865 5.349194 4.919446 6.738049 4.544643 2.189720 3.209647 5.746024 5.264796 1.768867 0.000000 6.015718 4.072397 6.370747 4.624055 4.199350 4.169680 4.914023 2.720494 2.160187 3.449600 4.744462 5.944976 1.098040 3.904866 6.624727 5.328487 2.176254 3.425710 6.208906 5.255772 4.858253 5.937233 5.124695 2.472905 3.064458 6.072901 6.682827 0.000000 6.095496 6.218589 7.649475 2.731011 5.113584 4.963060 4.185090 4.762825 3.459589 2.194566 5.276143 2.589664 3.900087 1.093581 2.968730 5.948254 3.432033 2.157640 5.554311 6.613345 5.994537 4.760347 4.592287 5.564351 5.236097 2.064609 3.625321 4.998123 0.000000 3.237127 2.238453 3.886762 3.448579 1.024217 2.667927 3.631110 2.499710 2.425105 2.995851 2.096871 4.642611 2.953294 3.863527 5.936848 2.151844 3.840199 4.212677 3.096254 2.639860 3.539761 4.209512 4.477709 2.347584 3.603471 4.666316 4.945761 3.245920 4.667104 0.000000 6.482095 7.997455 9.420172 2.823850 6.272408 5.120888 3.805289 5.198009 4.373994 3.134799 5.875854 2.203217 5.207112 2.984964 1.104207 7.327128 5.134475 4.132631 7.026138 8.300015 5.872487 4.214423 3.706166 6.249451 5.255477 2.570701 3.107244 6.204645 2.473381 6.025496 0.000000 6.529735 8.776459 9.833722 3.480934 6.798574 5.759240 4.283745 6.261025 5.630602 4.286461 6.252927 2.195863 6.634363 4.249157 1.105897 7.649366 6.619339 5.531356 7.082764 8.804832 6.420304 4.225890 4.340913 7.313982 6.422589 2.515119 2.525357 7.642583 3.509676 6.797560 1.791021 0.000000 5.853405 8.420530 9.681276 2.828267 6.270276 4.658609 3.137693 5.143780 4.828483 3.755818 5.505541 2.199965 5.968780 4.209586 1.104836 7.360692 6.272344 5.490901 7.148510 8.550907 5.142503 3.222498 2.835630 6.243199 5.081631 3.110815 2.530881 6.845136 3.891626 6.260231 1.786965 1.787945 0.000000 2.501239 3.206327 2.742028 5.266455 2.089217 4.100337 5.057735 4.815590 5.227656 5.462612 2.606710 6.060483 5.913319 6.346266 7.556585 1.106742 6.735256 6.917708 2.160963 2.139269 4.475504 4.993999 6.062430 4.547358 5.823137 6.062361 5.817443 6.089729 6.852609 2.962006 8.002412 8.199082 7.813593 0.000000 7.594352 5.050984 7.195931 5.371717 5.610236 5.963609 6.241216 4.731245 3.460647 3.966470 6.360645 6.278893 2.184857 3.448406 6.774817 6.465753 1.094613 2.187061 6.868680 6.232794 6.869271 7.224079 6.502839 4.791062 5.111314 6.042047 7.226076 2.514615 4.335747 4.611337 6.085499 7.608384 7.301966 7.455547 0.000000 7.592899 6.040440 7.783464 4.638448 5.953414 6.230309 5.932508 5.458725 3.932238 3.456673 6.536704 4.964414 3.427463 2.165202 5.280379 6.707994 2.180488 1.096335 6.554917 6.835853 7.275502 6.734221 6.265432 5.933489 5.908429 4.447134 5.991743 4.340811 2.464798 5.165860 4.523094 5.856681 6.077647 7.755672 2.525559 0.000000 4.111001 3.918642 2.808587 5.750270 3.460135 5.646127 6.101802 6.290596 6.124976 5.897900 4.209310 6.068429 6.673814 6.292983 7.607411 2.196954 7.024595 6.835253 1.103106 2.726999 6.316971 5.956431 7.208783 6.244067 7.372255 5.646705 5.845434 7.119537 6.500410 4.040714 8.037476 7.994465 8.162199 2.500034 7.695562 7.391387 0.000000 2.779647 4.367991 4.064661 4.262453 2.752311 4.337812 4.526615 5.249659 5.168574 4.731342 2.999672 4.493391 6.035562 5.324238 6.034132 2.171022 6.509824 6.176080 1.101915 3.457751 5.014807 4.248326 5.637594 5.466763 6.251608 4.248262 4.138270 6.617704 5.456954 3.488991 6.589892 6.431536 6.501485 2.457583 7.370803 6.845668 1.797082 0.000000 4.021139 3.420158 3.441424 4.394134 2.797065 4.811778 5.073274 5.222283 4.715906 4.335714 3.672702 4.729981 5.212805 4.550644 6.221983 2.204793 5.397858 5.076832 1.104042 2.809871 5.709451 5.150733 6.144539 5.346222 6.294300 4.191010 4.778561 5.826233 4.760791 3.037788 6.500154 6.666784 6.884241 3.089718 6.116805 5.610368 1.798807 1.797932 0.000000 5.764247 0.994955 2.406906 6.507685 3.620646 5.737440 6.822977 5.267659 5.043051 5.766412 4.946556 7.552178 4.671832 6.102547 8.859809 3.300618 5.090408 5.797159 4.227407 1.974829 6.404398 7.354187 7.633160 4.597477 6.237729 7.281121 7.885567 4.479507 6.902606 3.192302 8.805206 9.639272 9.325203 3.988669 5.236634 6.420659 4.494672 5.201465 4.113936 0.000000 C15H20N2O3 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 0 256.1720999999999 AuxInfo=1/0/N:15,19,12,17,18,13,14,8,7,16,9,6,10,11,20,5,4,1,2,3/CRV:4.3,5.3,6.3,7.3,11.3,13.3,14.3,15.3,18.1,20.1/rA:40O1OO1NNCCCC3C3C3CC3C3CCC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s8;s4s9;s1s5s6;s4;s9;s10;s12;s5;s13;s14s17;s16;s2s3s16;s6;s7;s7;s8;s8;s12;s12;s13;s14;s5;s15;s15;s15;s16;s17;s18;s19;s19;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4497476 0.2569596 0.2112011 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 65460 LenC2= 11755 LenP2D= 37854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.01D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 235 235 235 235 235 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -917.179608671476 -917.045482536151 0.134126135325 -917.411951263172 -0.366468727021 -917.385049735711 0.026901527462 -917.569968966921 -0.184919231211 -917.623053542173 -0.053084575252 -917.624352434709 -0.001298892536 -917.625051696849 -0.000699262140 -917.625102588157 -0.000050891308 -917.625107486171 -0.000004898014 -917.624908869682 0.000198616489 -917.624909993632 -0.000001123950 -917.624909154802 0.000000838829 -917.624910212578 -0.000001057776 -917.624910255575 -0.000000042997 -917.624910257366 -0.000000001791 -917.624910257532 -0.000000000166 -917.624910257588 -0.000000000056 -917.624910257600 -0.000000000012 -917.624910258 19 9.131415257882e+02 -5.380395191158e+03 1.929437943418e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194710 IEndB= 194710 NGot= 402653184 MDV= 402532955 LenX= 402532955 LenY= 402474914 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652540 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 4.12D+02 1.10D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 1.35D+02 3.85D+00. 120 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 3.93D-01 7.87D-02. 120 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 1.35D-04 1.61D-03. 77 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 1.92D-08 1.50D-05. 5 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 1.90D-12 8.83D-08. 3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 2.16D-15 3.12D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 565 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.614 11.587 210.591 10.204 -1.549 157.801 261.592 23.381 422.065 23.268 -2.945 290.919 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5409S 2017-12-19T00:40:19.000+01:00 -18.82590 -18.77841 -18.72740 -14.02481 -14.01766 -10.05006 -9.99649 -9.96496 -9.94465 -9.93806 -9.93604 -9.92157 -9.91074 -9.90823 -9.90041 -9.89996 -9.89601 -9.89536 -9.89182 -9.89172 -1.03029 -0.95038 -0.94218 -0.87080 -0.84780 -0.76807 -0.74698 -0.70981 -0.68888 -0.68218 -0.66166 -0.62317 -0.60519 -0.58889 -0.57509 -0.55766 -0.53545 -0.52919 -0.50836 -0.48205 -0.46706 -0.44679 -0.43835 -0.43249 -0.42157 -0.41541 -0.41231 -0.40189 -0.39324 -0.38500 -0.38070 -0.37653 -0.37112 -0.36835 -0.36090 -0.35456 -0.34672 -0.34149 -0.33479 -0.33273 -0.32790 -0.32373 -0.31416 -0.30677 -0.30538 -0.29413 -0.28864 -0.28317 -0.25214 -0.24767 -0.21892 -0.21445 -0.19804 -0.16168 -0.06309 -0.03508 -0.02254 -0.01848 0.02283 0.06852 0.07946 0.08549 0.08585 0.09686 0.10053 0.10630 0.11294 0.11521 0.12088 0.12657 0.12763 0.13407 0.13665 0.14093 0.14408 0.15301 0.15700 0.15917 0.16203 0.16766 0.17204 0.17486 0.18213 0.18824 0.19342 0.19763 0.20101 0.21281 0.21465 0.22299 0.22868 0.23391 0.24101 0.24318 0.25494 0.26255 0.26902 0.27517 0.28370 0.28951 0.29756 0.29984 0.30778 0.31505 0.32162 0.33341 0.33639 0.34063 0.34572 0.35555 0.36375 0.36698 0.37120 0.37820 0.38461 0.38730 0.38767 0.39806 0.40273 0.40879 0.41464 0.42589 0.43294 0.43729 0.44044 0.46164 0.46422 0.46898 0.47603 0.49081 0.49519 0.50171 0.51352 0.53673 0.54511 0.55308 0.55949 0.57779 0.59488 0.59848 0.60925 0.62997 0.63678 0.64994 0.66308 0.68154 0.68631 0.71112 0.71672 0.73321 0.75442 0.75873 0.77809 0.78828 0.80503 0.82359 0.84121 0.84857 0.87040 0.88347 0.89674 0.92132 0.92483 0.93947 0.94657 0.95101 0.96640 0.98866 0.99732 1.00469 1.01976 1.03849 1.05304 1.06365 1.07346 1.08570 1.09424 1.10246 1.11231 1.11886 1.12723 1.14354 1.15738 1.17151 1.19967 1.21408 1.23556 1.25278 1.27291 1.30733 1.33797 1.38178 1.40336 1.47158 1.48998 1.50459 1.59712 1.59930 1.68258 1.74510 22.32928 22.38247 22.46041 22.52053 22.56052 22.57786 22.58729 22.60617 22.61672 22.62693 22.64645 22.68830 22.69129 22.71624 22.79319 31.51465 31.58091 41.43722 41.52201 41.58363 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 O O O N N 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 -0.291263 -0.433964 -0.222264 -0.183310 -0.388567 -0.209938 -0.446099 -0.587844 0.306302 0.287663 0.194853 -0.377786 -0.407551 -0.388052 -0.680064 -0.116277 -0.277276 -0.249715 -0.673230 0.160218 0.240903 0.246346 0.222597 0.241502 0.233507 0.220975 0.220624 0.227863 0.229149 0.381263 0.237765 0.216933 0.225215 0.286161 0.225229 0.220191 0.239957 0.260661 0.217722 0.389599 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 O O O N N C C C C C C C C C C C C C C C -0.291263 -0.044365 -0.222264 -0.183310 -0.007304 0.030965 0.022844 -0.112835 0.306302 0.287663 0.194853 0.063813 -0.179688 -0.158903 -0.000150 0.169884 -0.052047 -0.029525 0.045111 0.160218 0.00000 -1.08107153e+00 7.89805887e-01 1.06938333e-01 1.68614476e+02 1.15866623e+01 2.10591095e+02 1.02038509e+01 -1.54884701e+00 1.57800520e+02 -3.4274 -0.0006 0.0004 0.0006 8.0799 13.5548 19.3316 29.9589 35.2266 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.2030 29.8973 35.2112 44.4308 65.8970 72.8883 88.9272 96.6629 119.5620 176.8164 208.8836 217.0150 221.6987 244.0932 269.3631 291.3364 304.0612 324.8731 341.2750 378.1547 404.8426 440.8434 450.5230 479.4694 491.3681 526.9785 537.3841 541.3740 558.5514 589.4187 605.5908 635.5015 667.5903 689.6863 702.6638 716.2369 749.2077 775.2170 779.3987 789.8671 828.9089 839.1274 876.0322 902.3460 913.0801 923.4668 937.5599 954.4591 965.9585 988.4095 1008.9582 1040.5415 1050.8391 1066.3558 1077.4963 1086.5707 1104.8828 1107.3715 1141.0688 1151.2447 1170.9716 1182.3834 1193.5263 1210.2719 1235.4171 1241.9593 1254.7484 1274.2612 1280.2317 1284.6447 1300.3728 1321.7350 1336.7918 1341.4424 1345.5035 1353.0295 1377.1053 1381.5423 1385.2774 1393.3262 1449.4854 1463.1973 1466.4334 1469.4941 1477.6267 1479.1195 1482.0001 1495.2408 1501.1534 1511.4013 1577.3923 1591.3437 1617.6395 1672.0858 2927.1660 2969.5267 2983.3344 2991.3035 2998.9503 3019.8673 3026.5946 3032.1585 3040.9543 3051.9700 3079.4662 3089.9004 3105.2510 3109.1309 3116.5697 3127.0557 3155.7274 3169.0361 3505.8400 3524.0913 4.9072 4.3524 6.4283 5.1952 5.0044 4.8454 2.8855 4.5618 4.3027 4.6264 1.1929 2.9297 2.8841 1.1523 3.1490 3.4116 3.6811 3.0708 3.2456 3.1577 3.4756 3.0626 3.3120 4.9839 4.5080 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