Gaussian 09 GINC-KIMIK2026 CBGUSER 000216077 EM64L-G09RevD.01 23-Nov-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 286.2194999999998 0 1 AuxInfo=1/0/N:23,22,21,19,20,17,18,9,13,8,6,14,11,7,12,4,16,5,10,15,3,1,2/CRV:1.2,3.2,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:42OONCC3CC3CCC3C3C3CC3C3C3C3C3C3C3C2CC2HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s3;s7s8;s5;s6;s10s11;s3;s7;s1s10;s2s14s15;s11;s12;s17;s18s19;s13;s2;s21;s4;s6;s6;s8;s8;s9;s9;s13;s13;s14;s17;s18;s19;s20;s1;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10464.inp" -scrdir="/scratch/" chk=000216077.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 000216077 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 16 16 14 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 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 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 2 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 13 13 14 14 15 17 17 18 18 19 19 20 21 22 22 22 23 15 38 16 22 4 8 13 5 6 24 7 10 11 25 26 9 14 9 27 28 29 30 12 15 12 17 18 21 31 32 16 33 16 19 34 20 35 20 36 37 23 39 40 41 42 1.3758 0.9992 1.3847 1.4477 1.5057 1.4984 1.5065 1.5197 1.5471 1.1272 1.3953 1.4243 1.5011 1.1076 1.1131 1.5009 1.4112 1.5342 1.1131 1.1114 1.1148 1.1071 1.4751 1.4002 1.4173 1.3975 1.4016 1.4469 1.1185 1.1239 1.3843 1.0852 1.4249 1.3994 1.0877 1.3989 1.0941 1.3957 1.0883 1.0881 1.2048 1.0941 1.0976 1.0939 1.0321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 15 16 4 4 8 3 3 3 5 5 6 4 4 7 4 4 4 11 11 25 5 5 9 3 3 3 9 9 27 7 7 7 8 8 29 5 5 12 6 6 12 10 10 11 3 3 3 21 21 31 7 7 16 1 1 10 2 2 14 11 11 19 12 12 20 17 17 20 18 18 19 2 2 2 39 39 40 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 22 22 22 38 22 8 13 13 5 6 24 6 24 24 7 10 10 11 25 26 25 26 26 9 14 14 9 27 28 27 28 28 8 29 30 29 30 30 12 15 15 12 17 17 11 18 18 21 31 32 31 32 32 16 33 33 10 16 16 14 15 15 19 34 34 20 35 35 20 36 36 19 37 37 39 40 41 40 41 41 110.6095 117.1742 111.0385 110.202 110.5352 112.7575 108.8487 111.151 108.2714 106.8642 108.8387 121.9722 116.8068 121.2193 109.1473 110.6787 109.6312 111.9201 110.1501 105.2498 120.5199 120.6404 118.8013 108.6132 108.3223 113.0384 109.5007 110.2319 107.0692 111.9816 108.1467 111.4287 109.2524 109.5607 106.2791 119.4131 117.7043 122.823 119.0149 120.7822 120.2001 118.5897 122.4863 118.9215 110.3823 113.1857 107.8094 109.9248 108.8826 106.4812 118.6934 119.8725 121.4341 119.4292 120.0146 120.5562 126.9419 111.9038 121.1528 120.1306 120.1591 119.7102 120.5406 120.0361 119.4229 119.9824 119.8396 120.1775 120.1901 119.6624 120.1469 109.9397 101.8034 110.4247 111.0678 111.9389 111.2238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A78 A79 A80 A81 13 21 13 21 21 23 21 23 23 42 23 42 27 29 27 29 -1 -1 -2 -2 180.7308 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1292 179.792 180.2801 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 38 38 22 22 16 16 16 8 8 8 13 13 13 4 4 4 13 13 13 4 4 4 8 8 8 3 3 6 6 24 24 3 3 3 5 5 5 24 24 24 4 4 10 10 4 4 7 7 4 4 25 25 26 26 5 5 5 14 14 14 5 5 9 9 3 3 3 27 27 27 28 28 28 5 5 15 15 5 5 12 12 6 6 17 17 6 6 12 12 10 10 11 11 7 7 33 33 1 1 10 10 11 11 34 34 12 12 35 35 17 17 36 36 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 15 15 16 16 22 22 22 4 4 4 4 4 4 8 8 8 8 8 8 13 13 13 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 15 15 15 15 12 12 12 12 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 10 16 14 15 39 40 41 5 6 24 5 6 24 9 27 28 9 27 28 21 31 32 21 31 32 7 10 7 10 7 10 11 25 26 11 25 26 11 25 26 9 14 9 14 12 15 12 15 12 17 12 17 12 17 8 29 30 8 29 30 16 33 16 33 7 29 30 7 29 30 7 29 30 11 18 11 18 1 16 1 16 10 18 10 18 19 34 19 34 20 35 20 35 2 15 2 15 2 14 2 14 20 36 20 36 19 37 19 37 18 37 18 37 -173.8659 6.0425 11.8904 -168.556 -66.4304 175.7644 57.5702 45.4633 165.6259 -74.5113 168.2836 -71.5538 48.309 -65.4721 175.6736 57.1952 171.9001 53.0459 -65.4325 169.0926 -67.2226 50.2777 -67.7926 55.8923 173.3926 -15.078 165.402 -135.5719 44.9081 107.3363 -72.1837 177.575 53.9718 -61.6942 -59.5257 176.8712 61.2052 56.288 -67.3152 177.0188 4.7885 -177.4923 -175.7125 2.0067 -4.9845 177.7429 175.4917 -1.7809 37.0804 -142.315 159.9448 -19.4505 -83.3327 97.272 -24.0569 96.3734 -147.1695 158.1824 -81.3873 35.0699 -0.6609 179.4048 177.0969 -2.8373 53.4437 -66.3411 177.6058 171.5539 51.769 -64.2841 -70.9051 169.31 53.2569 -21.1981 159.3808 155.9283 -23.4928 -179.813 0.2792 3.0143 -176.8935 3.3241 -177.2339 -177.277 2.1651 178.2146 -1.7239 -1.1736 178.8879 177.8319 -1.9594 -1.5873 178.6215 178.6743 -0.8417 -1.3925 179.0914 1.5412 -178.8756 -178.5515 1.0316 -0.4236 179.8605 179.5152 -0.2008 0.0147 -179.7253 179.8072 0.0672 1.0089 -179.2524 -179.2761 0.4626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 249 252 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 42 42 42 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= 15576 NPrTT= 79941 LenC2= 13682 LenP2D= 43693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 1.96D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00335 0.00399 0.00668 0.00777 0.00875 0.01231 0.01331 0.01357 0.01468 0.01557 0.01732 0.01745 0.01837 0.01952 0.01979 0.02006 0.02044 0.02080 0.02095 0.02110 0.02112 0.02126 0.02133 0.02144 0.02153 0.02329 0.03257 0.03380 0.03849 0.04339 0.04483 0.05182 0.05499 0.05783 0.06060 0.06565 0.06664 0.07449 0.07828 0.08370 0.08599 0.08814 0.08877 0.09157 0.09514 0.10022 0.10573 0.11454 0.15492 0.15686 0.15810 0.15960 0.15999 0.16000 0.16000 0.16002 0.16007 0.16011 0.16043 0.16465 0.16650 0.18254 0.20681 0.21191 0.21922 0.22658 0.22885 0.23499 0.23774 0.24496 0.24811 0.24939 0.25020 0.26307 0.26514 0.27115 0.28832 0.29552 0.29789 0.30746 0.31164 0.31329 0.31755 0.32021 0.32080 0.32273 0.32296 0.32448 0.32720 0.32931 0.33288 0.33959 0.34309 0.34340 0.34477 0.35014 0.35055 0.35089 0.35310 0.35468 0.36455 0.38152 0.38432 0.39303 0.39796 0.40675 0.41787 0.42755 0.43685 0.43800 0.44601 0.45658 0.45843 0.46676 0.47327 0.47879 0.48418 0.49967 0.54105 1.03777 RFO step: Lambda=-2.85156189D-07. 1 2 3 0.00218390 0.00000298 0.00000000 0.00000146 0.00000014 0.00000014 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 2.65280 1.88292 2.67423 2.76275 2.81845 2.80822 2.81709 2.90164 2.92522 2.12908 2.66700 2.72230 2.86869 2.08599 2.09484 2.87106 2.68218 2.89521 2.08571 2.11781 2.09334 2.09241 2.81412 2.67835 2.70329 2.66767 2.68876 2.78710 2.12088 2.08687 2.64412 2.06908 2.68992 2.67050 2.07308 2.66611 2.06145 2.67026 2.07088 2.07082 2.32912 2.09146 2.07846 2.09158 2.03058 1.87176 2.05388 1.95346 1.93574 1.93619 1.96820 1.95926 1.91425 1.87647 1.87004 1.87092 2.12334 2.04431 2.11551 1.90486 1.95027 1.88249 1.91022 1.94423 1.87197 2.10083 2.09556 2.08674 1.91142 1.88534 1.94357 1.92380 1.91999 1.87927 1.93933 1.91732 1.92563 1.89189 1.91644 1.87169 2.08417 2.05287 2.14566 2.07168 2.11600 2.09548 2.06019 2.15496 2.06800 1.98018 1.94331 1.89990 1.89035 1.88672 1.85873 2.08281 2.08372 2.11665 2.13158 2.04516 2.10617 2.20693 1.96296 2.11327 2.11080 2.07900 2.09339 2.11022 2.08100 2.09189 2.08188 2.09876 2.10252 2.09992 2.08679 2.09647 1.93524 1.84277 1.93596 1.91615 1.91514 1.91745 3.17348 3.13409 3.11188 3.15236 -3.07477 0.04156 0.02625 -3.10903 -1.08498 3.12385 1.04756 0.76577 2.88861 -1.31671 2.93835 -1.22200 0.85587 -1.15540 3.03220 0.97207 2.95546 0.85988 -1.20026 3.02562 -1.11966 0.92420 -1.07522 1.06268 3.10655 -0.20786 2.94158 -2.37692 0.77252 1.90006 -1.23368 3.04531 0.93021 -1.12312 -1.06342 3.10467 1.05134 0.94220 -1.17290 3.05696 0.03259 -3.12020 -3.11717 0.01323 -0.06173 3.11235 3.08767 -0.02144 0.69864 -2.43527 2.83794 -0.29597 -1.37809 1.77118 -0.39230 1.70111 -2.52218 2.76043 -1.42934 0.63056 -0.00057 3.14011 3.12992 -0.01259 0.93361 -1.17485 3.06882 3.00552 0.89705 -1.14247 -1.20794 2.96678 0.92726 -0.37237 2.77911 2.73492 -0.39678 3.13293 0.01747 0.02506 -3.09040 0.02612 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0.00058 0.00012 0.00029 0.00006 0.00002 0.00035 0.00031 0.00020 0.00005 0.00041 0.00025 0.00011 0.00007 -0.00010 -0.00014 -0.00034 -0.00034 -0.00017 -0.00018 -0.00032 -0.00002 -0.00024 0.00006 0.00026 0.00000 0.00030 0.00004 -0.00013 -0.00009 -0.00010 -0.00006 -0.00006 0.00011 -0.00006 0.00012 0.00021 0.00004 0.00018 0.00000 -0.00009 -0.00004 -0.00010 0.00018 0.00046 0.00033 0.00063 -0.00028 -0.00046 -0.00016 0.00004 -0.00001 -0.00010 0.00010 -0.00004 0.00004 -0.00009 -0.00014 -0.00004 0.00017 -0.00002 -0.00004 0.00010 -0.00001 0.00014 -0.00004 0.00001 0.00011 -0.00008 -0.00013 0.00001 0.00007 0.00017 -0.00004 0.00008 -0.00002 0.00000 0.00003 0.00000 0.00002 0.00010 0.00008 -0.00004 0.00003 0.00025 -0.00008 -0.00008 -0.00008 -0.00081 -0.00101 0.00005 -0.00058 -0.00020 0.00034 -0.00006 0.00050 0.00012 -0.00021 0.00010 0.00009 -0.00010 -0.00022 -0.00008 0.00022 0.00010 -0.00004 -0.00011 0.00015 0.00006 -0.00028 -0.00029 0.00022 0.00007 0.00022 0.00003 0.00000 -0.00009 0.00006 -0.00009 0.00009 0.00008 0.00002 -0.00010 0.00013 -0.00011 -0.00003 -0.00002 0.00012 -0.00010 -0.00035 -0.00040 -0.00017 0.00008 0.00041 0.00051 0.00009 -0.00007 -0.00002 0.00029 -0.00020 -0.00010 0.00004 -0.00005 0.00001 0.00015 -0.00018 0.00003 0.00006 0.00003 -0.00009 -0.00014 -0.00001 0.00015 0.00007 -0.00016 0.00009 -0.00010 -0.00009 -0.00012 0.00015 -0.00001 0.00018 -0.00028 0.00018 -0.00034 0.00024 -0.00033 -0.00069 -0.00401 -0.00391 0.00216 0.00209 0.00199 -0.00027 -0.00022 -0.00009 -0.00225 -0.00220 -0.00207 0.00026 0.00013 0.00020 0.00213 0.00200 0.00207 0.00104 0.00058 0.00086 -0.00040 -0.00086 -0.00058 -0.00006 0.00018 0.00040 0.00063 -0.00031 -0.00008 0.00032 0.00043 0.00051 0.00025 0.00036 0.00043 0.00059 0.00070 0.00077 0.00030 0.00046 0.00005 0.00021 -0.00103 -0.00080 -0.00080 -0.00056 -0.00082 -0.00104 -0.00094 -0.00116 -0.00074 -0.00096 -0.00033 -0.00023 -0.00017 -0.00049 -0.00039 -0.00033 0.00014 0.00002 0.00030 0.00018 0.00011 0.00005 -0.00004 -0.00007 -0.00013 -0.00022 0.00039 0.00032 0.00023 0.00073 0.00117 0.00048 0.00092 0.00019 0.00056 0.00043 0.00081 0.00025 -0.00017 0.00047 0.00006 0.00028 0.00045 0.00005 0.00023 -0.00054 -0.00049 -0.00010 -0.00005 -0.00003 -0.00014 0.00009 -0.00002 0.00003 0.00012 -0.00032 -0.00023 -0.00012 -0.00021 -0.00029 -0.00038 0.00003 -0.00006 -0.00002 -0.00011 0.00008 0.00016 0.00017 0.00025 2.65271 1.88288 2.67413 2.76293 2.81891 2.80856 2.81772 2.90137 2.92476 2.12892 2.66704 2.72228 2.86859 2.08610 2.09480 2.87110 2.68210 2.89507 2.08566 2.11798 2.09332 2.09236 2.81423 2.67834 2.70342 2.66762 2.68877 2.78722 2.12080 2.08674 2.64412 2.06916 2.69010 2.67046 2.07316 2.66610 2.06145 2.67028 2.07087 2.07085 2.32922 2.09154 2.07842 2.09161 2.03083 1.87167 2.05381 1.95338 1.93493 1.93519 1.96825 1.95868 1.91405 1.87681 1.86997 1.87142 2.12346 2.04409 2.11561 1.90495 1.95016 1.88227 1.91013 1.94444 1.87207 2.10079 2.09545 2.08690 1.91148 1.88505 1.94328 1.92402 1.92006 1.87949 1.93937 1.91732 1.92553 1.89196 1.91635 1.87178 2.08425 2.05289 2.14556 2.07181 2.11589 2.09546 2.06017 2.15508 2.06789 1.97983 1.94290 1.89973 1.89043 1.88713 1.85923 2.08290 2.08365 2.11663 2.13187 2.04496 2.10606 2.20697 1.96292 2.11328 2.11094 2.07883 2.09341 2.11028 2.08103 2.09180 2.08174 2.09875 2.10267 2.09999 2.08663 2.09657 1.93514 1.84268 1.93585 1.91630 1.91513 1.91763 3.17320 3.13427 3.11154 3.15260 -3.07510 0.04087 0.02223 -3.11294 -1.08282 3.12594 1.04955 0.76550 2.88839 -1.31680 2.93609 -1.22420 0.85379 -1.15514 3.03233 0.97227 2.95759 0.86188 -1.19818 3.02666 -1.11908 0.92506 -1.07562 1.06183 3.10597 -0.20792 2.94175 -2.37652 0.77316 1.89975 -1.23376 3.04564 0.93064 -1.12261 -1.06317 3.10503 1.05178 0.94279 -1.17221 3.05773 0.03289 -3.11974 -3.11712 0.01344 -0.06276 3.11155 3.08687 -0.02200 0.69783 -2.43631 2.83700 -0.29713 -1.37883 1.77021 -0.39263 1.70088 -2.52235 2.75994 -1.42973 0.63022 -0.00042 3.14014 3.13022 -0.01240 0.93373 -1.17480 3.06877 3.00545 0.89692 -1.14269 -1.20755 2.96711 0.92749 -0.37165 2.78028 2.73540 -0.39585 3.13312 0.01804 0.02549 -3.08959 0.02638 -3.12503 -3.12258 0.00920 3.13156 -0.00839 -0.00248 3.14076 3.12513 -0.00350 -0.00608 -3.13471 -3.13811 -0.00344 0.00454 3.13921 0.01344 -3.12212 3.12981 -0.00576 -0.00753 3.14148 3.13240 -0.00177 -0.00388 3.14004 3.12468 -0.01460 0.01068 -3.13324 -3.13834 0.00092 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000020 0.009758 0.002184 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.568510e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 13 13 14 14 15 17 17 18 18 19 19 20 21 22 22 22 23 15 38 16 22 4 8 13 5 6 24 7 10 11 25 26 9 14 9 27 28 29 30 12 15 12 17 18 21 31 32 16 33 16 19 34 20 35 20 36 37 23 39 40 41 42 1.4038 0.9964 1.4151 1.462 1.4915 1.486 1.4907 1.5355 1.548 1.1267 1.4113 1.4406 1.518 1.1039 1.1085 1.5193 1.4194 1.5321 1.1037 1.1207 1.1077 1.1073 1.4892 1.4173 1.4305 1.4117 1.4228 1.4749 1.1223 1.1043 1.3992 1.0949 1.4234 1.4132 1.097 1.4108 1.0909 1.413 1.0959 1.0958 1.2325 1.1068 1.0999 1.1068 1.0745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 15 16 4 4 8 3 3 3 5 5 6 4 4 7 4 4 4 11 11 25 5 5 9 3 3 3 9 9 27 7 7 7 8 8 29 5 5 12 6 6 12 10 10 11 3 3 3 21 21 31 7 7 16 1 1 10 2 2 14 11 11 19 12 12 20 17 17 20 18 18 19 2 2 2 39 39 40 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 22 22 22 38 22 8 13 13 5 6 24 6 24 24 7 10 10 11 25 26 25 26 26 9 14 14 9 27 28 27 28 28 8 29 30 29 30 30 12 15 15 12 17 17 11 18 18 21 31 32 31 32 32 16 33 33 10 16 16 14 15 15 19 34 34 20 35 35 20 36 36 19 37 37 39 40 41 40 41 41 107.2438 117.6789 111.925 110.9096 110.9355 112.7696 112.2572 109.6783 107.5141 107.1452 107.196 121.6585 117.1301 121.2098 109.1402 111.742 107.8588 109.4474 111.3959 107.2561 120.3685 120.0668 119.5616 109.5163 108.0219 111.3582 110.2255 110.0071 107.6743 111.1156 109.8544 110.3303 108.3975 109.8041 107.2401 119.4141 117.6208 122.9374 118.6985 121.2378 120.0622 118.0402 123.47 118.4875 113.4557 111.3432 108.8562 108.3089 108.101 106.4972 119.3363 119.3883 121.2754 122.1304 117.179 120.6745 126.4479 112.4696 121.0815 120.9397 119.118 119.9422 120.9068 119.2328 119.8563 119.2831 120.2499 120.4656 120.3168 119.564 120.1191 110.8811 105.5829 110.9225 109.7876 109.7296 109.8618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A78 A79 A80 13 21 13 21 23 21 23 42 23 27 29 27 -1 -1 -2 181.8268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.5699 178.2974 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 38 38 22 22 16 16 16 8 8 8 13 13 13 4 4 4 13 13 13 4 4 4 8 8 8 3 3 6 6 24 24 3 3 3 5 5 5 24 24 24 4 4 10 10 4 4 7 7 4 4 25 25 26 26 5 5 5 14 14 14 5 5 9 9 3 3 3 27 27 27 28 28 28 5 5 15 15 5 5 12 12 6 6 17 17 6 6 12 12 10 10 11 11 7 7 33 33 1 1 10 10 11 11 34 34 12 12 35 35 17 17 36 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 15 15 16 16 22 22 22 4 4 4 4 4 4 8 8 8 8 8 8 13 13 13 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 15 15 15 15 12 12 12 12 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 10 16 14 15 39 40 41 5 6 24 5 6 24 9 27 28 9 27 28 21 31 32 21 31 32 7 10 7 10 7 10 11 25 26 11 25 26 11 25 26 9 14 9 14 12 15 12 15 12 17 12 17 12 17 8 29 30 8 29 30 16 33 16 33 7 29 30 7 29 30 7 29 30 11 18 11 18 1 16 1 16 10 18 10 18 19 34 19 34 20 35 20 35 2 15 2 15 2 14 2 14 20 36 20 36 19 37 19 37 18 37 18 -176.1715 2.3809 1.5038 -178.1343 -62.1647 178.9834 60.0209 43.8755 165.5054 -75.4418 168.3548 -70.0153 49.0375 -66.1998 173.7322 55.6952 169.3353 49.2673 -68.7697 173.3553 -64.1517 52.953 -61.6056 60.8874 177.992 -11.9097 168.5399 -136.1873 44.2624 108.8655 -70.6849 174.4834 53.297 -64.3498 -60.9293 177.8843 60.2374 53.9841 -67.2023 175.1509 1.8672 -178.7743 -178.6007 0.7578 -3.537 178.3244 176.9105 -1.2281 40.0293 -139.5308 162.6021 -16.958 -78.959 101.4809 -22.4774 97.4666 -144.5101 158.1609 -81.8951 36.1282 -0.0324 179.9152 179.3313 -0.7212 53.4921 -67.314 175.8303 172.2034 51.3973 -65.4584 -69.2099 169.9841 53.1283 -21.3355 159.2316 156.6994 -22.7335 179.5039 1.0012 1.4358 -177.0669 1.4968 -179.0414 -178.9378 0.524 179.4092 -0.5064 -0.1449 179.9394 179.0879 -0.1726 -0.3426 -179.6031 -179.7988 -0.1893 0.2547 179.8642 0.7687 -178.8913 179.3434 -0.3166 -0.4247 180.0056 179.4903 -0.0794 -0.2239 179.9139 179.032 -0.8301 0.6079 -179.5307 -179.8234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.2194999999998 AuxInfo=1/0/N:23,22,21,19,20,17,18,9,13,8,6,14,11,7,12,4,16,5,10,15,3,1,2/CRV:1.2,3.2,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:42OONCC3CC3CCC3C3C3CC3C3C3C3C3C3C3C2CC2HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s3;s7s8;s5;s6;s10s11;s3;s7;s1s10;s2s14s15;s11;s12;s17;s18s19;s13;s2;s21;s4;s6;s6;s8;s8;s9;s9;s13;s13;s14;s17;s18;s19;s20;s1;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.631583 0.000000 6.164561 6.485240 0.000000 4.904940 5.678239 1.505656 0.000000 3.680639 4.162517 2.519274 1.519699 0.000000 5.044731 6.311866 2.483069 1.547098 2.485405 0.000000 4.174814 3.724542 2.868107 2.549855 1.395264 3.683712 0.000000 6.434920 6.201449 1.498381 2.476282 2.845175 3.812519 2.516022 0.000000 5.674068 4.982403 2.463003 2.964143 2.515256 4.213263 1.500916 1.534201 0.000000 2.397199 3.638931 3.806865 2.508095 1.424327 2.852369 2.456741 4.258947 3.831682 0.000000 4.236902 6.055016 3.802503 2.484007 2.889212 1.501106 4.260965 4.950382 5.170991 2.487098 0.000000 2.876782 4.850826 4.302608 2.837324 2.503631 2.515174 3.792064 5.113703 5.013404 1.475077 1.417345 0.000000 7.373356 7.909441 1.506540 2.470488 3.830784 3.035128 4.323034 2.469515 3.807740 4.976520 4.347151 5.146337 0.000000 3.694536 2.477446 4.275118 3.845178 2.438300 4.823151 1.411216 3.796091 2.507027 2.853058 5.121563 4.326246 5.733823 0.000000 1.375826 2.328086 4.927874 3.789212 2.417364 4.197100 2.799120 5.094901 4.298767 1.400203 3.753522 2.524977 6.218151 2.446952 0.000000 2.425831 1.384705 5.108301 4.305799 2.787009 5.013337 2.404927 4.899207 3.772088 2.453498 4.907138 3.824998 6.527099 1.384294 1.424934 0.000000 5.140041 7.243049 4.910338 3.711253 4.280463 2.520588 5.656876 6.166238 6.520898 3.774756 1.397462 2.440169 5.136868 6.497592 4.929643 6.184831 0.000000 2.718834 5.168169 5.668458 4.178658 3.775267 3.796878 4.963718 6.424509 6.281841 2.522157 2.427932 1.401617 6.426553 5.246628 3.025223 4.441992 2.798579 0.000000 5.040326 7.444398 6.144539 4.817729 5.124854 3.804519 6.493667 7.290283 7.534545 4.287045 2.423728 2.813017 6.426804 7.132746 5.192357 6.571706 1.399379 2.422535 0.000000 3.990776 6.525646 6.458564 5.001340 4.920409 4.298959 6.202512 7.396828 7.430110 3.799149 2.798358 2.431924 6.977228 6.598068 4.405014 5.826465 2.420394 1.398929 1.395699 0.000000 8.567532 8.848748 2.425155 3.742016 4.942685 4.220162 5.153190 2.966709 4.273927 6.189904 5.636568 6.465969 1.446853 6.527034 7.350603 7.486426 6.389391 7.786620 7.729369 8.340311 0.000000 4.060635 1.447747 7.150406 6.594456 5.090319 7.339313 4.299087 6.642582 5.251972 4.856686 7.279527 6.167262 8.619433 2.894160 3.658932 2.417533 8.525543 6.588895 8.819327 7.949509 9.390660 0.000000 9.621337 9.736375 3.482107 4.879899 5.985761 5.307903 6.034918 3.784641 4.971702 7.271384 6.759446 7.602885 2.651588 7.352159 8.375062 8.402073 7.483779 8.941913 8.846132 9.494070 1.204793 10.157811 0.000000 5.130707 6.055624 2.182263 1.127175 2.138664 2.188660 3.163895 2.877427 3.594480 2.852347 2.691873 2.963725 2.654176 4.368730 4.123528 4.731547 3.733604 4.103616 4.698084 4.843721 4.060412 7.047045 5.250496 0.000000 6.103381 7.404878 2.691875 2.197853 3.460253 1.107618 4.580894 4.153263 4.859093 3.920308 2.172906 3.428638 2.658657 5.813955 5.286639 6.090856 2.662049 4.578102 4.045827 4.823404 3.770685 8.411119 4.831672 2.580566 0.000000 5.130837 6.216566 2.740211 2.188498 2.733525 1.113071 3.697953 4.031796 4.171593 3.112891 2.154852 2.990420 3.493839 4.740474 4.274066 4.963791 3.099916 4.269656 4.344789 4.814824 4.407622 7.139467 5.353431 3.113234 1.764737 0.000000 7.497114 7.112700 2.129025 3.429173 3.909864 4.602455 3.466412 1.113098 2.175521 5.332165 5.871041 6.156368 2.638851 4.651296 6.144708 5.852640 7.021511 7.490504 8.216683 8.417005 2.550608 7.408403 3.065175 3.830989 4.765761 4.718285 0.000000 6.508986 6.312279 2.187178 2.753800 3.106506 4.238695 2.868295 1.111390 2.183637 4.404769 5.175498 5.223066 2.810159 4.034630 5.215692 5.052471 6.350562 6.419599 7.368725 7.393263 3.481052 6.806349 4.347432 2.712197 4.557256 4.692723 1.788968 0.000000 6.073693 5.318191 2.754838 3.450239 3.063685 4.398964 2.130187 2.173559 1.114773 4.305941 5.477096 5.438786 4.085220 2.941069 4.733249 4.174374 6.795852 6.750457 7.877491 7.856864 4.301973 5.461850 4.831239 4.295953 5.009192 4.079450 2.451517 3.094882 0.000000 6.180884 5.071184 3.426931 3.940328 3.379501 5.274630 2.166208 2.171790 1.107065 4.589212 6.157568 5.867744 4.627597 2.681191 4.829343 4.040653 7.518479 7.053025 8.470219 8.265268 4.964384 5.098715 5.538550 4.399525 5.911929 5.271911 2.534042 2.472758 1.777696 0.000000 7.603061 8.168015 2.201739 2.830954 4.159012 3.608968 4.667974 2.742520 4.202690 5.246222 4.686062 5.379944 1.118525 6.043051 6.478273 6.805959 5.414217 6.552148 6.591308 7.081981 2.108909 8.914096 3.208612 2.552826 3.244147 4.294033 2.962014 2.622626 4.715158 4.866921 0.000000 7.378624 8.249533 2.137413 2.612874 4.097019 2.570804 4.861469 3.426611 4.597688 5.015214 3.831136 4.878102 1.123895 6.252993 6.350984 6.870152 4.382418 6.094533 5.715926 6.447386 2.099771 9.080355 3.193297 2.802462 1.843593 3.079307 3.695992 3.784864 4.786887 5.523646 1.796531 0.000000 4.581710 2.788427 4.887463 4.714247 3.417059 5.763096 2.166719 4.144148 2.701432 3.938169 6.171485 5.410939 6.332782 1.085184 3.438658 2.158878 7.555538 6.315196 8.215791 7.674850 6.952509 2.632651 7.653518 5.241183 6.707060 5.614328 4.816942 4.391845 3.012474 2.475443 6.640279 6.967292 0.000000 6.169386 8.169814 5.028238 4.075834 4.917146 2.734735 6.257123 6.407947 6.929488 4.644703 2.159461 3.427480 4.987812 7.226354 5.869389 7.051745 1.087688 3.886253 2.156400 3.403844 6.117814 9.399601 7.142254 4.132779 2.439817 3.243894 7.139410 6.654906 7.122747 7.967428 5.320399 4.063142 8.250862 0.000000 2.065171 4.584695 6.296351 4.821451 4.125131 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0.22696 0.52129 0.23696 0.51045 0.19754 0.52054 0.25280 0.52042 0.25116 0.46611 0.14871 0.51711 0.25546 0.51437 0.24542 0.51588 0.25454 0.51924 0.19308 0.7023 3.4152 -0.5341 3.5273 -123.4178 -111.2006 -137.7586 10.6616 1.4590 -0.2272 0.7079 12.9251 -13.6330 10.6616 1.4590 -0.2272 24.5130 67.0917 43.9417 44.2455 52.6320 20.9658 -7.1786 9.4931 20.9758 6.9047 -5203.4881 -3818.3805 -318.3973 -81.1292 -85.0751 110.8190 83.2584 65.9342 142.3702 -1487.3926 -1055.8864 -820.8022 103.6612 2.3706 -9.3552 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2194999999998 AuxInfo=1/0/N:23,22,21,19,20,17,18,9,13,8,6,14,11,7,12,4,16,5,10,15,3,1,2/CRV:1.2,3.2,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:42OONCC3CC3CCC3C3C3CC3C3C3C3C3C3C3C2CC2HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s3;s7s8;s5;s6;s10s11;s3;s7;s1s10;s2s14s15;s11;s12;s17;s18s19;s13;s2;s21;s4;s6;s6;s8;s8;s9;s9;s13;s13;s14;s17;s18;s19;s20;s1;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.606243 0.000000 6.249221 6.539900 0.000000 5.008434 5.752413 1.491458 0.000000 3.754494 4.219774 2.520877 1.535484 0.000000 5.130991 6.354044 2.523797 1.547960 2.486862 0.000000 4.231427 3.776225 2.871160 2.573769 1.411314 3.701422 0.000000 6.487851 6.251753 1.486047 2.467375 2.839702 3.835092 2.516473 0.000000 5.750275 5.051271 2.465119 2.985621 2.543250 4.254098 1.519298 1.532080 0.000000 2.468975 3.688634 3.829079 2.539755 1.440577 2.859789 2.484768 4.264770 3.876375 0.000000 4.344852 6.119674 3.836422 2.498319 2.906745 1.518045 4.298147 4.961187 5.224341 2.503370 0.000000 2.974410 4.910514 4.339276 2.874147 2.529830 2.537014 3.833485 5.126194 5.070270 1.489170 1.430517 0.000000 7.460688 7.960173 1.490741 2.456375 3.828654 3.072310 4.320161 2.452301 3.792000 4.993791 4.371426 5.177067 0.000000 3.708816 2.512587 4.287187 3.873294 2.452256 4.834286 1.419350 3.810991 2.539803 2.868940 5.153049 4.356771 5.739272 0.000000 1.403803 2.359785 4.960226 3.834485 2.444843 4.219100 2.829521 5.110102 4.348749 1.417322 3.790262 2.553747 6.245532 2.457728 0.000000 2.412953 1.415142 5.135313 4.346906 2.811953 5.028268 2.432759 4.921775 3.821744 2.468498 4.939961 3.852077 6.547960 1.399206 1.423447 0.000000 5.271104 7.327541 4.947615 3.726369 4.308878 2.553413 5.705972 6.176146 6.581728 3.805803 1.411668 2.462194 5.159770 6.545046 4.984496 6.235549 0.000000 2.841068 5.254217 5.722289 4.238216 3.828465 3.836908 5.031794 6.452886 6.360613 2.564987 2.452031 1.422832 6.473853 5.305455 3.080308 4.495982 2.816492 0.000000 5.197109 7.556647 6.196795 4.859928 5.178988 3.854683 6.567649 7.313115 7.615948 4.343047 2.457881 2.854953 6.463201 7.206074 5.272448 6.648170 1.413169 2.449451 0.000000 4.132647 6.628825 6.513965 5.056667 4.977009 4.348101 6.276477 7.422678 7.512329 3.850871 2.830209 2.465179 7.022821 6.667385 4.475599 5.894988 2.438680 1.410845 1.413040 0.000000 8.715961 8.944927 2.479487 3.785377 4.997520 4.354688 5.190299 2.962560 4.279531 6.272683 5.751599 6.572198 1.474872 6.572828 7.439133 7.558121 6.507394 7.903568 7.850909 8.461072 0.000000 4.065451 1.461986 7.211467 6.671491 5.153676 7.418511 4.347706 6.680442 5.313689 4.923034 7.379084 6.251444 8.666513 2.930573 3.710957 2.462137 8.648635 6.692278 8.965093 8.076180 9.482414 0.000000 9.833781 9.893617 3.592180 4.972853 6.099150 5.510386 6.128831 3.823816 5.029344 7.416579 6.941026 7.771786 2.706771 7.457110 8.528263 8.536883 7.668320 9.117659 9.029653 9.673845 1.232518 10.313464 0.000000 5.235200 6.149832 2.150696 1.126660 2.155699 2.167200 3.200319 2.859161 3.616582 2.874538 2.656786 2.967830 2.627083 4.413794 4.168162 4.784783 3.685406 4.132279 4.680987 4.854343 4.057538 7.120827 5.275597 0.000000 6.182198 7.449311 2.761198 2.209211 3.470960 1.103861 4.612158 4.207390 4.917576 3.924904 2.153786 3.430507 2.742668 5.836524 5.305671 6.110176 2.643655 4.590888 4.046385 4.834426 3.951192 8.493106 5.071529 2.568729 0.000000 5.165266 6.197383 2.788207 2.162761 2.691856 1.108543 3.672268 4.053586 4.194593 3.077758 2.182005 2.992101 3.543481 4.701409 4.248494 4.925273 3.172484 4.293390 4.423632 4.868868 4.590642 7.185729 5.632667 3.076965 1.781394 0.000000 7.553444 7.171184 2.107458 3.404154 3.903784 4.623086 3.470762 1.103710 2.175922 5.339178 5.878484 6.166577 2.589107 4.676314 6.165437 5.884465 7.025347 7.513424 8.230500 8.434851 2.498033 7.462040 3.062696 3.782821 4.816700 4.759996 0.000000 6.501844 6.333186 2.162723 2.717318 3.059941 4.221443 2.850214 1.120698 2.185894 4.352457 5.120784 5.165259 2.804491 4.030384 5.175507 5.038381 6.286259 6.371316 7.309358 7.336224 3.469370 6.797998 4.358625 2.661319 4.580793 4.674808 1.795888 0.000000 6.200407 5.418933 2.754387 3.473392 3.115287 4.460894 2.162998 2.155374 1.107745 4.392083 5.572345 5.542414 4.047107 2.997514 4.831276 4.262068 6.905149 6.880119 8.013041 7.994248 4.298844 5.583083 4.897762 4.312246 5.076725 4.139119 2.437502 3.086207 0.000000 6.215913 5.122044 3.425699 3.950173 3.386860 5.303544 2.168689 2.173195 1.107253 4.605360 6.186269 5.893212 4.612099 2.704370 4.848850 4.070849 7.552074 7.096199 8.518918 8.311008 4.954641 5.127222 5.569717 4.406870 5.964224 5.288214 2.549544 2.474836 1.783298 0.000000 7.626292 8.193577 2.167895 2.770582 4.115802 3.571191 4.654137 2.741029 4.198643 5.199560 4.608358 5.318879 1.122322 6.037887 6.450528 6.796222 5.315758 6.499499 6.501967 7.011490 2.115381 8.928384 3.227714 2.463169 3.248127 4.277919 2.942689 2.625490 4.691860 4.866517 0.000000 7.527531 8.330554 2.122725 2.634954 4.128527 2.648667 4.874523 3.402300 4.580035 5.082723 3.922305 4.976747 1.104324 6.274087 6.425382 6.920578 4.481797 6.218288 5.835225 6.577769 2.099251 9.159423 3.218832 2.832181 1.973511 3.147770 3.623732 3.779721 4.737641 5.504430 1.784108 0.000000 4.590773 2.815653 4.904075 4.748419 3.439177 5.782970 2.176839 4.169480 2.731089 3.963800 6.213016 5.451329 6.341748 1.094912 3.456446 2.178829 7.613193 6.383247 8.299251 7.753914 6.990449 2.648963 7.746241 5.296440 6.740848 5.585023 4.854898 4.414367 3.052483 2.509876 6.654718 6.981958 0.000000 6.303932 8.252195 5.047627 4.066434 4.932338 2.753772 6.292810 6.401861 6.973921 4.671311 2.168742 3.451267 4.988521 7.265144 5.923311 7.098930 1.097028 3.913501 2.179012 3.434851 6.221659 9.524572 7.315244 4.057042 2.400017 3.326223 7.125903 6.579964 7.212248 7.988941 5.198420 4.132845 8.299126 0.000000 2.165274 4.665544 6.345295 4.883295 4.175828 4.709237 5.178435 6.879693 6.608117 2.791980 3.440806 2.174958 7.222493 5.172007 2.794430 4.154360 3.907321 1.090872 3.435787 2.170909 8.637169 6.118100 9.843984 4.769960 5.551260 5.092508 7.971605 6.735481 7.176657 7.218239 7.212065 7.083850 6.194748 5.004337 0.000000 6.190573 8.608478 7.086665 5.816382 6.243638 4.733351 7.640106 8.260431 8.643663 5.438747 3.449082 3.950809 7.198841 8.300648 6.348274 7.733141 2.181348 3.444287 1.095860 2.183536 8.544669 10.028072 9.692010 5.591250 4.738084 5.287034 9.135205 8.246818 9.020637 9.561060 7.207786 6.474165 9.393372 2.512793 4.343210 0.000000 4.542505 7.118633 7.578713 6.109817 5.945678 5.443848 7.192931 8.434988 8.482884 4.733808 3.926017 3.452695 8.081030 7.457524 5.145327 6.556702 3.434942 2.171857 2.179807 1.095833 9.528232 8.578988 10.744883 5.850287 5.910892 5.945441 9.463838 8.291231 8.993363 9.231565 8.015554 7.639801 8.524842 4.345119 2.494637 2.518553 0.000000 0.996398 2.000065 6.900793 5.764113 4.390303 5.985175 4.589106 6.987680 6.076770 3.262280 5.299446 3.947542 8.189161 3.767626 1.947500 2.370781 6.253674 3.815849 6.169242 5.069678 9.380208 3.387790 10.456397 6.035894 7.060276 5.932778 8.022653 7.013520 6.488531 6.411852 8.373900 8.328613 4.468008 7.276247 3.049572 7.143626 5.387033 0.000000 4.615179 2.125029 7.131006 6.690194 5.226455 7.635967 4.285767 6.403153 5.082223 5.179510 7.672493 6.566042 8.540636 2.919592 4.096184 2.783687 8.978569 7.060635 9.339309 8.466299 9.308832 1.106752 10.107079 7.034215 8.673811 7.512749 7.138885 6.394209 5.488432 4.693931 8.704080 9.143339 2.436701 9.839297 6.498553 10.416083 8.990403 4.038888 0.000000 4.445066 2.052082 8.268092 7.656478 6.125047 8.323920 5.410604 7.769839 6.412553 5.730524 8.159335 6.956775 9.720398 4.001575 4.410310 3.343527 9.363625 7.220270 9.553473 8.564700 10.565743 1.099872 11.407009 8.075534 9.414030 8.081490 8.560788 7.860085 6.665253 6.214408 9.968561 10.179365 3.743870 10.283844 6.528639 10.586307 8.954026 3.594269 1.805216 0.000000 4.580012 2.125593 7.044904 6.666492 5.198016 7.360918 4.265881 6.527443 5.062145 5.143088 7.495037 6.507781 8.528075 2.909264 4.068586 2.769064 8.798459 7.106250 9.241441 8.474042 9.223836 1.106817 9.976318 7.267220 8.413634 6.982135 7.214783 6.816265 5.117470 4.909247 8.914669 9.018265 2.445402 9.597927 6.658267 10.308377 9.059441 3.987440 1.810248 1.806091 0.000000 10.825269 10.763600 4.609801 6.020981 7.091900 6.537797 7.018095 4.709792 5.815199 8.431359 7.986341 8.822702 3.781209 8.296871 9.503010 9.434961 8.694798 10.177907 10.066486 10.733421 2.307014 11.094582 1.074535 6.342321 6.081363 6.589899 3.819082 5.249332 5.586113 6.253737 4.255088 4.245607 8.492436 8.298840 10.898950 10.706739 11.807097 11.416724 10.865826 12.190285 10.699733 0.000000 0.3057250 0.2191717 0.1303559 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 258 258 258 258 258 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 15576 NPrTT= 79941 LenC2= 13631 LenP2D= 43421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.09D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 257 257 257 258 258 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -977.015417814632 -977.120471738302 -0.105053923670 -977.289027506556 -0.168555768254 -976.983123417715 0.305904088840 -977.305738486883 -0.322615069168 -977.337781676160 -0.032043189277 -977.338193962862 -0.000412286702 -977.338238623208 -0.000044660346 -977.338240654939 -0.000002031731 -977.338085295338 0.000155359601 -977.338085390379 -0.000000095041 -977.338085770005 -0.000000379625 -977.338086006610 -0.000000236606 -977.338086053288 -0.000000046678 -977.338086057525 -0.000000004236 -977.338086057653 -0.000000000128 -977.338086057706 -0.000000000053 -977.338086057728 -0.000000000022 -977.338086058 18 9.732451092076e+02 -5.994495633463e+03 2.184809982100e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644823. IVT= 237322 IEndB= 237322 NGot= 939524096 MDV= 289611694 LenX= 289611694 LenY= 289539429 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.76299671e-01 1.34364048e+00 -2.10140091e-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 8 8 7 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 0.025771340 0.003501479 0.002982641 0.011907342 -0.001075014 0.001033933 0.003013556 -0.001951783 -0.015947894 -0.010619783 0.000316793 0.008963817 -0.003692847 -0.003255718 0.000250941 -0.004143680 0.003628340 0.003796631 -0.001828494 0.006599371 -0.001488678 -0.006237032 0.003475849 0.011355366 -0.009982465 0.005386923 0.003874252 -0.005315783 -0.002339943 0.000165088 -0.007023951 -0.001749661 0.001049823 -0.002465445 0.007922865 -0.001246634 0.016700327 -0.009221411 0.006041922 -0.003374869 -0.000324558 0.000546262 -0.009632405 0.006681935 -0.002818488 0.003773383 -0.017272520 -0.000333606 -0.001085614 -0.002822385 0.000537740 0.015107402 -0.001799840 -0.006731967 -0.000544479 -0.012404356 0.003275397 0.007750040 -0.001582043 -0.003089055 0.029985175 -0.015912220 -0.014184951 0.013681535 -0.004186459 -0.002437566 -0.017760215 0.007043132 0.006192472 -0.002342150 -0.000885064 0.002595455 0.005179808 -0.002047915 -0.001189292 -0.000754624 0.003637485 -0.003997270 0.004225734 -0.003392809 -0.000147206 0.001873758 -0.003157467 -0.003913387 -0.002404589 -0.001550494 -0.003868957 0.001010190 -0.000160985 -0.000997307 0.001832455 0.001338942 -0.000751585 -0.003255968 0.010080384 -0.005803790 -0.001377255 0.006260786 -0.000077065 -0.005458490 -0.002011985 0.001622050 -0.003258274 -0.001656745 0.001652996 0.000471238 -0.005510540 0.000548229 0.004294952 -0.002622911 -0.001573203 -0.006205634 -0.000562453 -0.001209550 -0.003149681 0.006955019 -0.003834285 -0.000148633 0.008946744 0.000934344 -0.003851462 0.004629923 0.005758110 -0.030664411 0.013051308 0.012464265 0.030664411 0.007581576 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -977.351004075410 -977.351017772286 -0.000013696876 -977.351017208352 0.000000563934 -977.351017882668 -0.000000674317 -977.351017933588 -0.000000050920 -977.351017935815 -0.000000002226 -977.351017936354 -0.000000000540 -977.351017936406 -0.000000000052 -977.351017936410 -0.000000000004 -977.351017936 9 9.723873946279e+02 -5.959009479488e+03 2.167467346089e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644823. IVT= 237322 IEndB= 237322 NGot= 939524096 MDV= 289611694 LenX= 289611694 LenY= 289539429 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= 36046 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.808465 -18.783828 -13.996385 -9.964008 -9.963377 -9.961515 -9.947588 -9.934383 -9.916384 -9.915008 -9.913969 -9.908513 -9.908156 -9.907011 -9.905631 -9.905562 -9.903370 -9.896458 -9.896224 -9.895117 -9.894600 -9.893048 -9.887922 -0.988253 -0.955983 -0.853139 -0.789939 -0.767995 -0.725130 -0.718846 -0.694305 -0.689627 -0.669670 -0.655486 -0.650554 -0.627272 -0.610181 -0.572171 -0.562345 -0.553491 -0.528838 -0.508419 -0.501154 -0.488076 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2.813166 2.950628 2.856564 2.703493 2.909453 2.688312 2.666494 2.791826 2.754355 2.936357 2.710214 2.795650 2.863406 2.933972 2.645635 2.782064 2.950730 2.712502 2.803358 2.992691 2.864139 3.097977 2.867361 3.041556 3.143844 3.193193 2.947377 2.984501 2.997594 3.098328 2.977582 2.944679 2.958181 4.060890 5.100664 5.318667 57.408053 57.373646 57.405966 57.389910 57.412414 57.411572 57.404253 57.403509 57.397399 57.406944 57.403871 57.393796 57.388434 57.406177 57.395859 57.400942 57.438358 57.398369 57.382552 57.391567 80.070759 105.845653 105.840630 9.723873946279D+02 PT4983.400S 2017-11-23T01:34:52.000+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 41 42 O O N 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 -0.452708 -0.315688 -0.143510 -0.166261 0.054944 -0.664123 0.438722 -0.396892 -0.580089 0.124064 0.396133 0.141647 -0.436321 -0.619623 -0.060125 0.230255 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13229 0.85945 0.94571 0.90590 0.98499 1.16920 1.30365 0.23616 0.38797 0.52755 1.13227 0.85948 0.93450 0.90621 1.11105 1.00390 1.32771 0.34990 0.21473 0.49711 1.15945 0.83074 0.83106 0.81023 0.87981 0.91155 1.20151 0.07370 0.06053 0.37092 1.17435 0.81395 0.72322 0.63404 0.81164 0.87495 0.90756 0.00774 0.05288 0.14990 1.17433 0.81367 0.74349 0.47958 0.89003 0.91204 0.79419 -0.04864 -0.03338 0.21700 1.17424 0.81406 0.72099 0.69128 0.88855 0.89805 0.89844 0.16859 0.23430 0.17500 1.17433 0.81378 0.74598 0.43911 0.90200 0.91241 0.78584 -0.11246 -0.28792 0.20275 1.17431 0.81415 0.72866 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0.12639 0.02517 0.22749 1.17457 0.81386 0.76331 0.26456 0.92175 0.81240 0.79265 -0.03992 0.14535 0.14736 1.17435 0.81431 0.74898 0.68496 0.98201 0.67938 0.97037 0.22238 0.05461 0.18753 1.17452 0.81408 0.73949 0.56566 0.93802 0.80584 0.81275 0.17044 0.23610 0.25084 0.50783 0.28791 0.51727 0.26921 0.50686 0.24293 0.51497 0.24597 0.51130 0.29662 0.51008 0.25103 0.51293 0.27902 0.50465 0.28472 0.51120 0.25674 0.51515 0.23504 0.51718 0.24915 0.51215 0.19787 0.51654 0.25921 0.51656 0.25891 0.46803 0.14469 0.51164 0.26202 0.51273 0.24481 0.51138 0.26114 0.49920 0.22471 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 O O N 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 -0.452868 -0.336846 -0.129496 -0.150235 0.057681 -0.663495 0.424195 -0.397791 -0.568433 0.135978 0.377779 0.145201 -0.426570 -0.609229 -0.059539 0.226600 -0.456222 -0.354777 -0.243445 -0.266623 0.204103 -0.518872 -0.507742 0.204262 0.213519 0.250205 0.239066 0.192076 0.238885 0.208049 0.210628 0.232056 0.249815 0.233667 0.289980 0.224249 0.224531 0.387280 0.226341 0.242468 0.227475 0.276095 0.00000 9.02134051e-02 1.37090671e+00 -3.14847151e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2293 3.4845 -0.8003 3.5826 -124.5827 -109.0391 -139.0455 10.9101 -0.0628 -1.1200 -0.3603 15.1833 -14.8231 10.9101 -0.0628 -1.1200 -2.5375 72.0610 39.7785 50.8220 58.8746 11.6410 -3.7118 10.2345 15.1993 5.9951 -5257.2474 -3849.9550 -303.8172 -96.5564 -83.7302 142.8622 69.2885 58.3782 119.1665 -1501.1677 -1106.6009 -842.5336 79.8640 -17.9794 -4.9543 0 -977.3510179 4.239E-9 4.427E-5 -0.26785,11.288447,-11.0205971,8.1114021,-0.0467144,-0.8327062 C01 [X(C20H19N1O2)] 0.0902134 1.3709067 -0.3148472 @ 0.000010728 0.000023279 0.000006862 0.000010411 -0.000054543 0.000034116 0.000049235 0.000078409 0.000194735 0.000188863 -0.000152470 -0.000018876 -0.000034449 -0.000006406 -0.000008071 -0.000013369 0.000064511 -0.000000105 0.000024745 0.000064204 0.000015079 -0.000042958 0.000113983 -0.000028447 -0.000037182 -0.000016621 0.000005314 -0.000050319 0.000030335 -0.000004775 -0.000054492 -0.000019610 -0.000003922 0.000048404 0.000010076 -0.000024310 -0.000097751 -0.000184124 -0.000108136 -0.000007030 -0.000058949 0.000008546 0.000007541 -0.000081252 -0.000045611 -0.000009738 0.000059731 0.000002783 0.000063122 0.000022957 -0.000013031 -0.000000644 -0.000024968 0.000006546 -0.000010912 -0.000018761 -0.000003046 -0.000022055 0.000023527 0.000003558 0.000015444 0.000024176 0.000018366 0.000012630 0.000064136 -0.000001703 0.000023218 -0.000003466 0.000000847 -0.000009331 0.000036783 0.000011406 -0.000013156 -0.000019455 -0.000016978 -0.000002877 0.000004742 -0.000014170 -0.000003944 -0.000025077 0.000023821 0.000010832 -0.000025706 -0.000025654 0.000005037 -0.000010150 0.000004045 0.000003628 -0.000013659 0.000003693 0.000014815 0.000040007 0.000008749 0.000022937 0.000036686 0.000010541 -0.000002252 0.000014527 0.000004385 -0.000019811 -0.000000752 -0.000008872 -0.000000674 -0.000001768 -0.000008639 -0.000002999 0.000005886 -0.000000836 0.000007320 0.000011547 -0.000017941 -0.000004222 0.000010560 -0.000011406 -0.000018890 -0.000000176 -0.000010677 -0.000005962 -0.000023164 -0.000005728 -0.000014142 -0.000009891 0.000003980 -0.000039750 0.000010908 0.000013562 286.2194999999998 AuxInfo=1/0/N:23,22,21,19,20,17,18,9,13,8,6,14,11,7,12,4,16,5,10,15,3,1,2/CRV:1.2,3.2,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:42OONCC3CC3CCC3C3C3CC3C3C3C3C3C3C3C2CC2HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s3;s7s8;s5;s6;s10s11;s3;s7;s1s10;s2s14s15;s11;s12;s17;s18s19;s13;s2;s21;s4;s6;s6;s8;s8;s9;s9;s13;s13;s14;s17;s18;s19;s20;s1;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000216077 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C20H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2194999999998 0 1 AuxInfo=1/0/N:23,22,21,19,20,17,18,9,13,8,6,14,11,7,12,4,16,5,10,15,3,1,2/CRV:1.2,3.2,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:42OONCC3CC3CCC3C3C3CC3C3C3C3C3C3C3C2CC2HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s3;s7s8;s5;s6;s10s11;s3;s7;s1s10;s2s14s15;s11;s12;s17;s18s19;s13;s2;s21;s4;s6;s6;s8;s8;s9;s9;s13;s13;s14;s17;s18;s19;s20;s1;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15449.inp" -scrdir="/scratch/" chk=000216077-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 000216077 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 16 16 14 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 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 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 2 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 (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| 0.000658 0.000119 0.044302 0.008844 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.132015e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1841.8037081800 268 628 268 81 81 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 42 42 42 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 0 286.2194999999998 AuxInfo=1/0/N:23,22,21,19,20,17,18,9,13,8,6,14,11,7,12,4,16,5,10,15,3,1,2/CRV:1.2,3.2,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:42OONCC3CC3CCC3C3C3CC3C3C3C3C3C3C3C2CC2HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s3;s7s8;s5;s6;s10s11;s3;s7;s1s10;s2s14s15;s11;s12;s17;s18s19;s13;s2;s21;s4;s6;s6;s8;s8;s9;s9;s13;s13;s14;s17;s18;s19;s20;s1;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.606243 0.000000 6.249221 6.539900 0.000000 5.008435 5.752413 1.491457 0.000000 3.754494 4.219773 2.520877 1.535485 0.000000 5.130991 6.354043 2.523797 1.547960 2.486861 0.000000 4.231428 3.776225 2.871160 2.573770 1.411314 3.701422 0.000000 6.487851 6.251752 1.486047 2.467375 2.839702 3.835092 2.516473 0.000000 5.750276 5.051271 2.465119 2.985622 2.543250 4.254098 1.519298 1.532080 0.000000 2.468976 3.688634 3.829079 2.539756 1.440577 2.859789 2.484769 4.264771 3.876375 0.000000 4.344853 6.119674 3.836422 2.498319 2.906745 1.518045 4.298147 4.961187 5.224341 2.503370 0.000000 2.974410 4.910514 4.339275 2.874147 2.529830 2.537014 3.833485 5.126194 5.070270 1.489169 1.430518 0.000000 7.460688 7.960172 1.490740 2.456374 3.828654 3.072309 4.320161 2.452301 3.792000 4.993790 4.371426 5.177067 0.000000 3.708816 2.512587 4.287187 3.873294 2.452255 4.834286 1.419350 3.810991 2.539803 2.868940 5.153049 4.356770 5.739271 0.000000 1.403803 2.359784 4.960226 3.834486 2.444842 4.219100 2.829521 5.110102 4.348750 1.417323 3.790262 2.553748 6.245532 2.457728 0.000000 2.412953 1.415141 5.135313 4.346907 2.811952 5.028267 2.432759 4.921775 3.821744 2.468498 4.939961 3.852077 6.547960 1.399205 1.423446 0.000000 5.271103 7.327540 4.947614 3.726368 4.308878 2.553413 5.705972 6.176146 6.581728 3.805802 1.411667 2.462193 5.159770 6.545046 4.984496 6.235548 0.000000 2.841068 5.254217 5.722290 4.238217 3.828465 3.836908 5.031795 6.452886 6.360613 2.564987 2.452031 1.422833 6.473853 5.305454 3.080308 4.495982 2.816492 0.000000 5.197110 7.556647 6.196795 4.859928 5.178988 3.854683 6.567649 7.313116 7.615949 4.343047 2.457881 2.854954 6.463201 7.206074 5.272448 6.648170 1.413169 2.449451 0.000000 4.132647 6.628824 6.513965 5.056667 4.977009 4.348100 6.276477 7.422677 7.512329 3.850870 2.830209 2.465179 7.022821 6.667384 4.475600 5.894988 2.438680 1.410845 1.413040 0.000000 8.715962 8.944927 2.479487 3.785376 4.997520 4.354687 5.190299 2.962561 4.279532 6.272684 5.751598 6.572198 1.474873 6.572829 7.439133 7.558121 6.507394 7.903569 7.850909 8.461072 0.000000 4.065451 1.461986 7.211468 6.671492 5.153676 7.418511 4.347707 6.680443 5.313690 4.923035 7.379084 6.251444 8.666513 2.930574 3.710957 2.462138 8.648635 6.692278 8.965094 8.076180 9.482415 0.000000 9.833782 9.893617 3.592180 4.972853 6.099151 5.510386 6.128831 3.823816 5.029344 7.416580 6.941026 7.771787 2.706771 7.457110 8.528263 8.536883 7.668320 9.117659 9.029653 9.673845 1.232518 10.313465 0.000000 5.235200 6.149831 2.150696 1.126660 2.155700 2.167199 3.200319 2.859161 3.616582 2.874538 2.656786 2.967830 2.627082 4.413794 4.168162 4.784783 3.685405 4.132279 4.680987 4.854342 4.057538 7.120828 5.275598 0.000000 6.182199 7.449311 2.761198 2.209211 3.470960 1.103861 4.612159 4.207390 4.917576 3.924904 2.153786 3.430507 2.742668 5.836525 5.305671 6.110176 2.643655 4.590889 4.046386 4.834426 3.951192 8.493107 5.071530 2.568729 0.000000 5.165266 6.197382 2.788208 2.162761 2.691856 1.108544 3.672268 4.053586 4.194594 3.077758 2.182005 2.992100 3.543481 4.701409 4.248494 4.925273 3.172484 4.293390 4.423632 4.868868 4.590643 7.185729 5.632668 3.076965 1.781395 0.000000 7.553444 7.171183 2.107458 3.404153 3.903784 4.623086 3.470762 1.103709 2.175922 5.339178 5.878484 6.166576 2.589107 4.676314 6.165437 5.884465 7.025346 7.513424 8.230500 8.434850 2.498034 7.462040 3.062696 3.782821 4.816700 4.759996 0.000000 6.501844 6.333186 2.162723 2.717318 3.059941 4.221443 2.850214 1.120697 2.185894 4.352457 5.120784 5.165258 2.804491 4.030384 5.175507 5.038380 6.286259 6.371316 7.309358 7.336223 3.469370 6.797998 4.358625 2.661319 4.580794 4.674808 1.795888 0.000000 6.200408 5.418933 2.754388 3.473392 3.115287 4.460894 2.162998 2.155375 1.107745 4.392084 5.572345 5.542413 4.047107 2.997514 4.831276 4.262068 6.905149 6.880119 8.013041 7.994248 4.298844 5.583083 4.897762 4.312246 5.076725 4.139119 2.437502 3.086207 0.000000 6.215914 5.122043 3.425699 3.950173 3.386861 5.303543 2.168689 2.173195 1.107253 4.605361 6.186269 5.893212 4.612098 2.704371 4.848850 4.070849 7.552074 7.096199 8.518918 8.311007 4.954642 5.127222 5.569717 4.406870 5.964225 5.288214 2.549544 2.474836 1.783298 0.000000 7.626292 8.193576 2.167895 2.770581 4.115802 3.571190 4.654137 2.741029 4.198643 5.199560 4.608357 5.318879 1.122322 6.037887 6.450527 6.796221 5.315757 6.499499 6.501967 7.011489 2.115382 8.928384 3.227715 2.463169 3.248127 4.277919 2.942689 2.625490 4.691861 4.866517 0.000000 7.527532 8.330554 2.122725 2.634954 4.128528 2.648667 4.874523 3.402300 4.580035 5.082723 3.922305 4.976747 1.104324 6.274087 6.425382 6.920578 4.481797 6.218288 5.835225 6.577769 2.099250 9.159424 3.218832 2.832181 1.973511 3.147771 3.623731 3.779721 4.737641 5.504430 1.784108 0.000000 4.590774 2.815653 4.904076 4.748420 3.439177 5.782970 2.176839 4.169480 2.731090 3.963801 6.213016 5.451329 6.341748 1.094912 3.456446 2.178829 7.613193 6.383247 8.299252 7.753914 6.990449 2.648964 7.746242 5.296440 6.740848 5.585023 4.854898 4.414367 3.052483 2.509876 6.654718 6.981959 0.000000 6.303933 8.252195 5.047626 4.066433 4.932338 2.753772 6.292810 6.401861 6.973921 4.671310 2.168742 3.451267 4.988520 7.265143 5.923311 7.098929 1.097029 3.913501 2.179013 3.434851 6.221658 9.524572 7.315244 4.057041 2.400016 3.326223 7.125902 6.579964 7.212248 7.988940 5.198419 4.132844 8.299126 0.000000 2.165274 4.665544 6.345296 4.883296 4.175828 4.709237 5.178435 6.879693 6.608117 2.791979 3.440807 2.174958 7.222493 5.172006 2.794430 4.154359 3.907321 1.090872 3.435788 2.170910 8.637169 6.118100 9.843984 4.769960 5.551261 5.092508 7.971605 6.735481 7.176657 7.218239 7.212065 7.083851 6.194747 5.004337 0.000000 6.190573 8.608478 7.086666 5.816383 6.243638 4.733352 7.640107 8.260431 8.643664 5.438747 3.449083 3.950810 7.198841 8.300648 6.348275 7.733142 2.181349 3.444287 1.095860 2.183536 8.544669 10.028072 9.692010 5.591250 4.738085 5.287035 9.135204 8.246818 9.020637 9.561060 7.207786 6.474165 9.393372 2.512794 4.343210 0.000000 4.542505 7.118633 7.578713 6.109818 5.945678 5.443848 7.192932 8.434988 8.482884 4.733807 3.926018 3.452695 8.081030 7.457523 5.145327 6.556701 3.434942 2.171857 2.179808 1.095834 9.528232 8.578988 10.744884 5.850287 5.910892 5.945441 9.463838 8.291231 8.993363 9.231566 8.015554 7.639801 8.524843 4.345120 2.494638 2.518554 0.000000 0.996398 2.000065 6.900793 5.764114 4.390303 5.985175 4.589107 6.987680 6.076771 3.262280 5.299447 3.947542 8.189161 3.767626 1.947500 2.370782 6.253673 3.815849 6.169243 5.069678 9.380208 3.387791 10.456398 6.035894 7.060277 5.932778 8.022654 7.013520 6.488531 6.411853 8.373900 8.328613 4.468009 7.276247 3.049571 7.143626 5.387032 0.000000 4.615179 2.125029 7.131006 6.690194 5.226455 7.635967 4.285767 6.403153 5.082223 5.179510 7.672494 6.566042 8.540636 2.919592 4.096184 2.783687 8.978569 7.060635 9.339309 8.466299 9.308832 1.106752 10.107079 7.034215 8.673811 7.512749 7.138885 6.394209 5.488431 4.693931 8.704080 9.143339 2.436701 9.839297 6.498552 10.416083 8.990403 4.038888 0.000000 4.445066 2.052082 8.268092 7.656478 6.125047 8.323919 5.410603 7.769839 6.412552 5.730524 8.159335 6.956774 9.720397 4.001574 4.410309 3.343527 9.363625 7.220270 9.553473 8.564700 10.565743 1.099871 11.407009 8.075534 9.414030 8.081489 8.560788 7.860085 6.665252 6.214408 9.968560 10.179364 3.743869 10.283844 6.528638 10.586307 8.954025 3.594269 1.805215 0.000000 4.580012 2.125593 7.044904 6.666492 5.198016 7.360918 4.265881 6.527443 5.062146 5.143088 7.495038 6.507780 8.528075 2.909265 4.068586 2.769065 8.798458 7.106250 9.241441 8.474042 9.223836 1.106817 9.976319 7.267221 8.413635 6.982135 7.214784 6.816265 5.117470 4.909247 8.914669 9.018266 2.445402 9.597927 6.658266 10.308377 9.059441 3.987440 1.810248 1.806091 0.000000 10.825270 10.763599 4.609800 6.020981 7.091900 6.537796 7.018095 4.709792 5.815199 8.431359 7.986340 8.822702 3.781209 8.296871 9.503010 9.434960 8.694798 10.177907 10.066486 10.733421 2.307014 11.094582 1.074534 6.342321 6.081363 6.589899 3.819082 5.249332 5.586113 6.253737 4.255089 4.245607 8.492436 8.298840 10.898950 10.706739 11.807097 11.416724 10.865826 12.190285 10.699733 0.000000 C20H19NO2 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 0 286.2194999999998 AuxInfo=1/0/N:23,22,21,19,20,17,18,9,13,8,6,14,11,7,12,4,16,5,10,15,3,1,2/CRV:1.2,3.2,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:42OONCC3CC3CCC3C3C3CC3C3C3C3C3C3C3C2CC2HHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s3;s7s8;s5;s6;s10s11;s3;s7;s1s10;s2s14s15;s11;s12;s17;s18s19;s13;s2;s21;s4;s6;s6;s8;s8;s9;s9;s13;s13;s14;s17;s18;s19;s20;s1;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3057250 0.2191717 0.1303559 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= 15576 NPrTT= 79941 LenC2= 13631 LenP2D= 43421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.09D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 257 257 257 257 258 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -977.051796949532 -977.146018249727 -0.094221300195 -977.303673288381 -0.157655038654 -977.014211566258 0.289461722123 -977.320547719357 -0.306336153099 -977.350329844808 -0.029782125451 -977.350792387042 -0.000462542233 -977.350861327441 -0.000068940399 -977.350863893146 -0.000002565705 -977.351067641201 -0.000203748055 -977.351067479723 0.000000161478 -977.351068138283 -0.000000658560 -977.351068324575 -0.000000186292 -977.351068372360 -0.000000047785 -977.351068378619 -0.000000006260 -977.351068378791 -0.000000000172 -977.351068378878 -0.000000000087 -977.351068378863 0.000000000015 -977.351068379 18 9.723869902677e+02 -5.959008775839e+03 2.167467009013e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645267. IVT= 237766 IEndB= 237766 NGot= 939524096 MDV= 289611250 LenX= 289611250 LenY= 289538985 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= 36046 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659419946. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 6.36D+02 1.34D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 2.06D+02 2.25D+00. 126 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 1.21D+00 1.35D-01. 126 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 6.49D-04 2.43D-03. 85 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 8.57D-08 2.50D-05. 10 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 6.75D-12 1.68D-07. 2 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 2.78D-15 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 601 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.801 4.049 298.391 13.261 4.399 118.932 518.699 17.357 547.436 42.183 14.408 207.593 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4860.100S 2017-11-23T01:55:23.000+01:00 -18.80847 -18.78384 -13.99642 -9.96401 -9.96337 -9.96152 -9.94760 -9.93439 -9.91639 -9.91501 -9.91396 -9.90852 -9.90816 -9.90701 -9.90562 -9.90557 -9.90337 -9.89646 -9.89623 -9.89512 -9.89460 -9.89305 -9.88792 -0.98825 -0.95599 -0.85315 -0.78994 -0.76800 -0.72513 -0.71885 -0.69430 -0.68963 -0.66967 -0.65549 -0.65055 -0.62727 -0.61018 -0.57217 -0.56235 -0.55349 -0.52884 -0.50842 -0.50115 -0.48808 -0.47768 -0.46516 -0.45123 -0.44461 -0.43274 -0.42460 -0.42173 -0.40941 -0.40151 -0.39681 -0.39473 -0.39099 -0.38628 -0.37660 -0.36654 -0.36102 -0.35169 -0.34415 -0.34293 -0.33190 -0.32478 -0.31813 -0.31631 -0.30728 -0.30476 -0.29169 -0.28615 -0.27726 -0.26977 -0.26647 -0.24310 -0.23609 -0.23533 -0.21007 -0.18933 -0.17756 -0.17065 -0.05619 -0.02641 -0.01652 -0.00187 0.00291 0.01158 0.01742 0.07708 0.08249 0.08789 0.09402 0.09668 0.09899 0.10425 0.10644 0.11567 0.11915 0.13010 0.13466 0.13788 0.14152 0.14562 0.14820 0.15059 0.15687 0.15724 0.16278 0.16773 0.17522 0.17751 0.18533 0.18800 0.19532 0.19790 0.20483 0.20713 0.21324 0.21840 0.22171 0.22651 0.23838 0.24398 0.24568 0.25552 0.25807 0.26527 0.26893 0.27863 0.28244 0.28641 0.29315 0.29634 0.30233 0.30719 0.31184 0.31445 0.31936 0.32385 0.33023 0.33697 0.34632 0.35305 0.36135 0.36765 0.37086 0.37476 0.38066 0.38598 0.38724 0.39461 0.39530 0.39711 0.40515 0.40798 0.41747 0.42483 0.42806 0.43457 0.43841 0.44663 0.44780 0.45899 0.46052 0.47820 0.48529 0.49617 0.49779 0.49909 0.51290 0.51626 0.53468 0.54328 0.56014 0.56054 0.57043 0.59215 0.59810 0.60377 0.60917 0.61905 0.63151 0.63700 0.64339 0.66388 0.66831 0.67159 0.69488 0.71759 0.73546 0.75145 0.76558 0.77485 0.78495 0.81054 0.81959 0.83215 0.84002 0.84635 0.87739 0.87986 0.89429 0.90759 0.92512 0.93604 0.94063 0.94721 0.96088 0.96239 0.98235 0.99319 0.99633 1.01535 1.02497 1.03301 1.04721 1.07385 1.07871 1.09163 1.10028 1.12180 1.12263 1.13944 1.14738 1.16577 1.17497 1.17988 1.19100 1.20552 1.23396 1.25685 1.27662 1.28026 1.29349 1.31082 1.34447 1.36194 1.38655 1.39952 1.46201 1.47786 1.49357 1.65492 1.75250 1.80805 22.29200 22.41895 22.46398 22.50288 22.55263 22.56696 22.59677 22.61737 22.62241 22.64884 22.66368 22.68017 22.70051 22.71197 22.73635 22.74399 22.76115 22.77494 22.80747 22.84560 31.57817 41.52926 41.55544 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 O O N 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 -0.452882 -0.336835 -0.129625 -0.150022 0.057490 -0.663587 0.424219 -0.397665 -0.568560 0.135983 0.377799 0.145377 -0.426488 -0.609073 -0.059534 0.226478 -0.456287 -0.354949 -0.243449 -0.266580 0.204167 -0.518866 -0.507778 0.204165 0.213500 0.250230 0.239051 0.192043 0.238937 0.208072 0.210661 0.232032 0.249800 0.233685 0.290052 0.224255 0.224509 0.387286 0.226333 0.242477 0.227471 0.276105 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 O O N C C C C C C C C C C C C C C C C C C C C -0.065596 -0.336835 -0.129625 0.054143 0.057490 -0.199857 0.424219 0.033428 -0.121551 0.135983 0.377799 0.145377 0.016205 -0.359273 -0.059534 0.226478 -0.222602 -0.064896 -0.019194 -0.042070 0.204167 0.177415 -0.231673 0.00000 2.93863002e-01 -1.35716994e+00 2.41108688e-01 2.87801243e+02 4.04916978e+00 2.98390803e+02 1.32613402e+01 4.39892613e+00 1.18932199e+02 -5.0590 -2.1296 0.0006 0.0007 0.0007 5.0930 36.3818 49.1624 55.1805 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.3686 49.1301 55.1774 67.9553 95.6399 111.4070 123.1371 154.0151 173.6798 192.1590 215.5822 225.0698 240.8524 262.3449 277.0912 298.0529 316.6247 330.9593 335.5341 352.7444 369.1205 388.2308 409.7913 438.9726 447.6910 466.0420 496.5045 522.7393 532.1820 537.9366 573.5328 594.0754 613.1774 627.0936 634.6747 652.9590 661.2347 678.9453 712.8301 738.8306 748.8508 776.3577 785.7124 801.5575 827.7196 849.1921 856.7572 880.0655 929.5851 942.6335 949.5814 952.7556 973.4802 989.4485 1003.6310 1014.7330 1035.2956 1046.8444 1079.3591 1087.0587 1092.7284 1117.6858 1127.6922 1137.0076 1157.3172 1160.7024 1164.1600 1177.2366 1195.5423 1209.2168 1222.2492 1231.1131 1242.3089 1255.5864 1270.4880 1279.0430 1296.1912 1303.9410 1317.8934 1327.9683 1344.1992 1356.6608 1377.5721 1386.7730 1403.4685 1431.6240 1442.3735 1446.7265 1449.2291 1454.7706 1461.7922 1461.9749 1464.4295 1477.1167 1477.8320 1498.3235 1580.1319 1605.0534 1610.4936 1618.6235 2145.2375 2781.5931 2826.0130 2853.4501 2966.3527 2977.2830 2981.4522 3030.8389 3036.5255 3051.9395 3052.6799 3056.3054 3114.7601 3126.6367 3131.3821 3143.6439 3154.0933 3194.4505 3427.9766 3472.8743 4.9599 3.6038 3.3216 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