Gaussian 09 GINC-KIMIK2032 CBGUSER 000241945 EM64L-G09RevD.01 18-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 294.2414999999998 0 1 AuxInfo=1/0/N:16,24,21,22,17,19,18,20,12,14,13,15,8,11,7,9,23,5,6,4,10,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:45O1NCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s7;s2s9;s8s10;s5;s6;s5;s6;s9;s12;s13;s14;s15;s17s19;s18s20;s1s2;s23;s3;s7;s8;s11;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s2;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3904.inp" -scrdir="/scratch/" chk=000241945.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 000241945 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22 23 24 24 24 23 10 23 40 4 5 6 25 7 8 12 14 13 15 9 26 11 27 10 16 11 28 17 29 18 30 19 31 20 32 33 34 35 21 36 22 37 21 38 22 39 41 42 24 43 44 45 1.2146 1.434 1.4107 1.0207 1.5172 1.5187 1.5187 1.1293 1.4013 1.4017 1.4049 1.4018 1.4052 1.4015 1.3988 1.0918 1.3938 1.0899 1.4204 1.4964 1.4049 1.0972 1.3965 1.0887 1.3963 1.0886 1.3981 1.0903 1.3983 1.0901 1.0985 1.0989 1.1002 1.399 1.0887 1.3991 1.0887 1.3977 1.0887 1.3975 1.0887 1.0875 1.0875 1.5061 1.0973 1.1038 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 10 10 23 4 4 4 5 5 6 3 3 7 3 3 12 3 3 13 4 4 9 4 4 11 7 7 10 2 2 9 8 8 10 5 5 17 6 6 18 5 5 19 6 6 20 9 9 9 33 33 34 12 12 21 13 13 22 14 14 21 15 15 22 17 17 19 18 18 20 1 1 2 23 23 23 43 43 44 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 23 40 40 5 6 25 6 25 25 7 8 8 12 14 14 13 15 15 9 26 26 11 27 27 10 16 16 9 11 11 10 28 28 17 29 29 18 30 30 19 31 31 20 32 32 33 34 35 34 35 35 21 36 36 22 37 37 21 38 38 22 39 39 19 41 41 20 42 42 2 24 24 43 44 45 44 45 45 126.3185 115.5899 118.0907 111.6809 112.1176 106.9788 111.9013 106.9567 106.8165 121.8401 119.0698 119.0895 118.6853 121.9049 119.4089 118.5844 122.0213 119.3939 121.3995 119.4201 119.1796 120.6067 120.2631 119.129 118.9175 119.1327 121.9498 118.8771 121.4325 119.6903 120.2948 119.4748 120.2304 120.2148 120.0329 119.7507 120.2304 120.045 119.7234 120.1636 120.1395 119.6958 120.167 120.1798 119.6519 111.7412 111.6364 111.9409 108.73 106.3161 106.1678 120.2147 119.8308 119.9545 120.2073 119.8433 119.9494 120.2972 119.7165 119.9862 120.3068 119.7071 119.986 119.6995 120.1154 120.1851 119.6936 120.1137 120.1927 123.1947 123.337 113.4683 112.6227 109.4666 112.6196 106.7467 108.31 106.7462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 23 23 40 40 10 10 40 40 5 5 6 6 25 25 4 4 6 6 25 25 4 4 5 5 25 25 3 3 8 8 3 3 7 7 3 3 14 14 3 3 12 12 3 3 15 15 3 3 13 13 4 4 26 26 4 4 27 27 7 7 16 16 7 7 7 10 10 10 2 2 9 9 5 5 29 29 6 6 30 30 5 5 31 31 6 6 32 32 12 12 36 36 13 13 37 37 14 14 38 38 15 15 39 39 1 1 1 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 10 10 10 10 23 23 23 23 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 9 9 9 9 11 11 11 11 10 10 10 10 16 16 16 16 16 16 11 11 11 11 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24 24 9 11 9 11 1 24 1 24 7 8 7 8 7 8 12 14 12 14 12 14 13 15 13 15 13 15 9 26 9 26 11 27 11 27 17 29 17 29 19 31 19 31 18 30 18 30 20 32 20 32 10 16 10 16 10 28 10 28 2 11 2 11 33 34 35 33 34 35 8 28 8 28 21 36 21 36 22 37 22 37 21 38 21 38 22 39 22 39 19 41 19 41 20 42 20 42 17 41 17 41 18 42 18 42 43 44 45 43 44 45 -178.8001 1.2961 0.8449 -179.0589 -0.1834 179.8452 -179.8205 0.2081 29.31 -150.9995 -97.1931 82.4975 146.0242 -34.2852 79.2999 -100.3498 -154.0792 26.2711 -37.4277 142.9226 -154.97 25.27 78.6463 -101.1137 -38.0898 142.1502 -179.8348 -0.1538 0.4747 -179.8443 179.9423 -0.4572 -0.3585 179.242 -179.9757 -0.4374 -0.317 179.2212 -179.9286 -0.2936 0.4241 -179.9408 179.968 -0.439 -0.2656 179.3274 -179.8659 -0.2745 0.376 179.9674 -0.2456 179.7034 -179.9274 0.0216 0.019 -179.9562 -179.586 0.4388 179.994 -0.1005 0.0465 179.952 118.89 -119.0988 -0.2345 -61.1625 60.8487 179.713 -179.8844 0.0906 0.2126 -179.8124 0.0275 -179.9665 -179.5121 0.4939 0.0116 -179.9712 -179.5828 0.4344 -0.2431 179.668 -179.8798 0.0313 -0.2338 179.6655 -179.8274 0.0719 0.1566 -179.8039 -179.8494 0.1901 0.1335 -179.8137 -179.8838 0.1691 -0.0491 179.9114 -179.9599 0.0005 -0.0227 179.9244 -179.9217 0.0254 118.5595 -0.0203 -118.5974 -61.4691 179.9511 61.3739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 270 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 45 45 45 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= 17391 NPrTT= 88977 LenC2= 14877 LenP2D= 46556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.65D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00418 0.00524 0.00545 0.00683 0.00812 0.01190 0.01387 0.01425 0.01435 0.01454 0.01507 0.01550 0.01749 0.01909 0.02035 0.02049 0.02056 0.02079 0.02081 0.02088 0.02090 0.02094 0.02098 0.02103 0.02106 0.02110 0.02112 0.02115 0.02116 0.02117 0.02121 0.02123 0.02124 0.02147 0.02177 0.03702 0.05372 0.06480 0.06506 0.06979 0.07085 0.07262 0.07489 0.13755 0.15155 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16009 0.16036 0.16083 0.16327 0.19176 0.19696 0.21313 0.21996 0.22000 0.22001 0.22017 0.22420 0.23047 0.23476 0.23501 0.23717 0.24659 0.24905 0.24999 0.25000 0.25180 0.26372 0.30407 0.30588 0.30799 0.31391 0.32810 0.32949 0.33308 0.33679 0.33813 0.33823 0.33865 0.33995 0.34016 0.34628 0.34787 0.34814 0.34913 0.34955 0.34959 0.34961 0.34966 0.34970 0.34997 0.35100 0.35120 0.36983 0.38921 0.40525 0.41252 0.41544 0.41569 0.41698 0.42037 0.43462 0.44214 0.44958 0.45193 0.45344 0.45460 0.45582 0.45692 0.45921 0.46011 0.46118 0.46253 0.47311 0.53221 0.82083 RFO step: Lambda=-5.39913216D-07. 1 2 3 0.00202572 0.00000154 0.00000000 0.00000090 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 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 2.39182 2.69599 2.64163 1.93138 2.90649 2.90964 2.91056 2.09812 2.67457 2.67577 2.68211 2.67731 2.68266 2.67653 2.67085 2.07126 2.66029 2.07310 2.70252 2.87439 2.68332 2.06200 2.66741 2.07387 2.66724 2.07393 2.67293 2.07063 2.67269 2.07013 2.09621 2.09589 2.08254 2.67436 2.07123 2.67433 2.07117 2.67019 2.07144 2.66984 2.07132 2.07089 2.07083 2.89354 2.08999 2.07715 2.09003 2.25459 2.01245 2.01614 1.96310 1.96685 1.85273 1.96460 1.85302 1.85229 2.13945 2.08639 2.05691 2.07818 2.13674 2.06794 2.07808 2.13714 2.06777 2.13421 2.08077 2.06810 2.12214 2.08536 2.07566 2.06975 2.09730 2.11613 2.05379 2.13606 2.09333 2.09000 2.11626 2.07692 2.11170 2.08124 2.09023 2.11155 2.08143 2.09020 2.10687 2.08592 2.09028 2.10725 2.08630 2.08950 1.95959 1.95863 1.92908 1.88085 1.86578 1.86489 2.09579 2.09229 2.09510 2.09581 2.09211 2.09526 2.10019 2.08886 2.09412 2.10007 2.08907 2.09403 2.08388 2.09914 2.10015 2.08392 2.09883 2.10042 2.16564 2.13697 1.98057 1.94426 1.89310 1.94380 1.89721 1.88722 1.89725 3.13916 -0.00570 0.00304 3.14137 0.00521 -3.13355 3.14132 0.00256 0.51521 -2.65880 -1.72829 1.38088 2.53452 -0.63950 1.36200 -1.75187 -2.67651 0.49280 -0.65713 2.51218 -2.71367 0.44988 1.32679 -1.79284 -0.69303 2.47052 3.10676 -0.04993 -0.00293 3.12356 -3.10784 0.02629 0.00285 3.13698 -3.11563 0.02015 -0.00066 3.13512 3.11310 -0.04483 -0.00092 3.12433 -3.12048 0.01594 0.00002 3.13644 3.11854 -0.04066 -0.00121 3.12277 -0.00096 3.13860 -3.12755 0.01200 0.00113 -3.13972 -3.13304 0.00930 -3.13976 0.00501 0.00389 -3.13453 2.08035 -2.08106 -0.00124 -1.06334 1.05844 3.13826 3.13981 -0.00252 -0.00512 3.13574 0.00210 -3.13616 -3.13364 0.01129 0.00163 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0.00003 0.00003 0.00005 0.00009 -0.00005 -0.00017 0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00004 -0.00003 0.00003 0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00012 0.00011 0.00025 -0.00007 0.00029 -0.00019 -0.00016 -0.00014 -0.00030 -0.00070 -0.00047 -0.00088 -0.00010 -0.00027 0.00007 -0.00010 -0.00128 -0.00097 -0.00145 -0.00114 -0.00144 -0.00113 0.00101 0.00132 0.00132 0.00163 0.00123 0.00154 -0.00075 -0.00036 -0.00099 -0.00060 -0.00086 -0.00047 0.00019 -0.00005 -0.00011 -0.00035 -0.00016 -0.00026 0.00013 0.00003 0.00024 0.00023 -0.00007 -0.00008 -0.00029 -0.00054 0.00002 -0.00023 0.00022 0.00020 -0.00015 -0.00017 -0.00035 -0.00040 0.00004 -0.00002 0.00008 -0.00013 0.00032 0.00010 -0.00012 0.00003 -0.00002 0.00012 -0.00046 -0.00007 -0.00025 0.00015 0.00024 0.00041 0.00025 0.00002 0.00019 0.00003 0.00050 0.00036 0.00009 -0.00006 0.00005 -0.00005 0.00006 -0.00004 0.00013 -0.00003 0.00015 -0.00001 0.00005 -0.00021 0.00029 0.00004 0.00010 -0.00012 0.00016 -0.00006 0.00001 0.00016 0.00012 0.00026 0.00001 0.00009 0.00017 0.00026 -0.00006 -0.00021 0.00019 0.00004 -0.00013 -0.00021 0.00009 0.00001 -0.00061 -0.00049 -0.00045 -0.00044 -0.00032 -0.00027 -0.00036 -0.00009 0.00042 -0.00001 0.00025 0.00020 0.00040 -0.00029 0.00007 0.00006 0.00000 0.00009 0.00000 0.00014 0.00004 0.00004 0.00010 0.00004 0.00009 -0.00001 -0.00013 0.00001 0.00006 0.00006 0.00004 0.00006 0.00002 0.00004 0.00004 -0.00001 0.00010 0.00009 0.00010 0.00004 0.00005 0.00004 0.00005 0.00010 0.00004 0.00007 0.00004 0.00005 0.00005 0.00006 0.00006 0.00016 0.00005 -0.00006 0.00008 -0.00002 0.00002 0.00049 -0.00033 0.00012 -0.00021 -0.00018 0.00000 0.00006 -0.00005 0.00003 -0.00002 -0.00003 -0.00013 0.00021 -0.00009 0.00004 0.00007 -0.00011 0.00000 0.00008 -0.00007 -0.00003 -0.00008 0.00011 0.00002 -0.00003 0.00001 0.00003 -0.00033 0.00029 0.00003 0.00002 -0.00005 0.00007 -0.00001 -0.00006 0.00002 0.00003 -0.00006 0.00005 0.00007 -0.00012 0.00013 0.00002 -0.00010 0.00002 -0.00002 -0.00006 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00011 0.00056 -0.00045 0.00003 0.00036 -0.00006 -0.00016 -0.00005 -0.00014 0.00059 0.00007 0.00022 -0.00031 0.00059 -0.00151 0.00096 -0.00114 -0.00118 -0.00102 -0.00177 -0.00161 -0.00161 -0.00145 -0.00171 -0.00114 -0.00092 -0.00035 -0.00119 -0.00063 -0.00118 -0.00043 -0.00172 -0.00098 -0.00143 -0.00068 -0.00019 -0.00054 -0.00034 -0.00070 0.00011 0.00019 0.00026 0.00034 0.00047 0.00049 -0.00008 -0.00005 -0.00068 -0.00068 -0.00012 -0.00012 0.00054 0.00055 -0.00017 -0.00016 -0.00087 -0.00071 -0.00013 0.00004 0.00021 -0.00013 0.00056 0.00023 -0.00005 0.00027 -0.00013 0.00019 -0.00050 0.00001 -0.00016 0.00036 0.00015 0.00029 0.00016 -0.00019 -0.00006 -0.00019 0.00045 0.00014 -0.00009 -0.00040 0.00022 0.00002 0.00020 0.00000 0.00033 0.00001 0.00032 0.00000 0.00018 0.00009 0.00017 0.00009 0.00027 0.00014 0.00010 -0.00003 -0.00016 0.00005 0.00004 0.00025 -0.00019 -0.00003 0.00014 0.00029 -0.00003 -0.00024 0.00005 -0.00016 -0.00011 -0.00027 0.00002 -0.00014 -0.00110 -0.00115 -0.00118 0.00096 0.00091 0.00088 2.39146 2.69590 2.64205 1.93137 2.90674 2.90984 2.91096 2.09783 2.67464 2.67583 2.68211 2.67740 2.68266 2.67667 2.67088 2.07131 2.66039 2.07314 2.70261 2.87438 2.68320 2.06201 2.66747 2.07393 2.66728 2.07399 2.67295 2.07067 2.67273 2.07013 2.09631 2.09598 2.08264 2.67439 2.07127 2.67436 2.07122 2.67029 2.07147 2.66991 2.07136 2.07095 2.07088 2.89359 2.09005 2.07731 2.09008 2.25453 2.01253 2.01612 1.96312 1.96733 1.85240 1.96472 1.85282 1.85211 2.13945 2.08645 2.05686 2.07821 2.13673 2.06791 2.07795 2.13734 2.06767 2.13425 2.08085 2.06799 2.12213 2.08544 2.07559 2.06973 2.09721 2.11624 2.05381 2.13603 2.09334 2.09004 2.11594 2.07721 2.11173 2.08127 2.09018 2.11162 2.08142 2.09013 2.10689 2.08595 2.09023 2.10730 2.08637 2.08938 1.95972 1.95865 1.92898 1.88087 1.86576 1.86483 2.09579 2.09227 2.09512 2.09581 2.09210 2.09527 2.10018 2.08885 2.09414 2.10005 2.08907 2.09405 2.08387 2.09913 2.10016 2.08391 2.09882 2.10044 2.16554 2.13753 1.98012 1.94429 1.89346 1.94374 1.89706 1.88717 1.89712 3.13975 -0.00563 0.00326 3.14106 0.00580 -3.13506 -3.14090 0.00142 0.51403 -2.65982 -1.73007 1.37926 2.53290 -0.64095 1.36029 -1.75301 -2.67743 0.49245 -0.65833 2.51155 -2.71485 0.44945 1.32506 -1.79382 -0.69446 2.46984 3.10657 -0.05048 -0.00328 3.12286 -3.10773 0.02647 0.00311 3.13732 -3.11516 0.02064 -0.00073 3.13507 3.11242 -0.04551 -0.00104 3.12421 -3.11994 0.01649 -0.00015 3.13628 3.11767 -0.04137 -0.00134 3.12281 -0.00075 3.13847 -3.12699 0.01223 0.00108 -3.13945 -3.13317 0.00949 -3.14026 0.00502 0.00373 -3.13417 2.08050 -2.08077 -0.00108 -1.06353 1.05838 3.13808 3.14025 -0.00238 -0.00521 3.13534 0.00233 -3.13613 -3.13344 0.01128 0.00196 -3.13625 -3.13444 0.01054 0.00124 3.13674 -3.12398 0.01152 0.00103 3.13665 -3.12309 0.01253 -0.00211 -3.13732 3.13634 0.00113 -0.00226 -3.13751 3.13594 0.00069 0.00035 3.13556 -3.13513 0.00008 0.00079 3.13603 -3.13482 0.00043 2.08533 -0.00215 -2.08936 -1.05697 3.13873 1.05152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000223 0.000033 0.007018 0.002026 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.491550e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22 23 24 24 24 23 10 23 40 4 5 6 25 7 8 12 14 13 15 9 26 11 27 10 16 11 28 17 29 18 30 19 31 20 32 33 34 35 21 36 22 37 21 38 22 39 41 42 24 43 44 45 1.2657 1.4267 1.3979 1.022 1.538 1.5397 1.5402 1.1103 1.4153 1.416 1.4193 1.4168 1.4196 1.4164 1.4134 1.0961 1.4078 1.097 1.4301 1.5211 1.42 1.0912 1.4115 1.0974 1.4114 1.0975 1.4145 1.0957 1.4143 1.0955 1.1093 1.1091 1.102 1.4152 1.096 1.4152 1.096 1.413 1.0962 1.4128 1.0961 1.0959 1.0958 1.5312 1.106 1.0992 1.106 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 10 10 23 4 4 4 5 5 6 3 3 7 3 3 12 3 3 13 4 4 9 4 4 11 7 7 10 2 2 9 8 8 10 5 5 17 6 6 18 5 5 19 6 6 20 9 9 9 33 33 34 12 12 21 13 13 22 14 14 21 15 15 22 17 17 19 18 18 20 1 1 2 23 23 23 43 43 44 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 23 40 40 5 6 25 6 25 25 7 8 8 12 14 14 13 15 15 9 26 26 11 27 27 10 16 16 9 11 11 10 28 28 17 29 29 18 30 30 19 31 31 20 32 32 33 34 35 34 35 35 21 36 36 22 37 37 21 38 38 22 39 39 19 41 41 20 42 42 2 24 24 43 44 45 44 45 45 129.1782 115.305 115.5161 112.4776 112.6921 106.1536 112.5634 106.1704 106.1282 122.5813 119.5412 117.8525 119.0711 122.4262 118.4842 119.0653 122.4488 118.4743 122.2815 119.2196 118.4934 121.5896 119.4824 118.9267 118.5882 120.1662 121.2455 117.6735 122.3873 119.939 119.7484 121.2529 118.9987 120.9915 119.2465 119.7612 120.9828 119.2569 119.7596 120.7147 119.5144 119.7644 120.7367 119.5363 119.7193 112.2764 112.2211 110.5282 107.765 106.9013 106.8502 120.08 119.8793 120.0404 120.081 119.8691 120.0496 120.3322 119.6826 119.9843 120.3253 119.6949 119.979 119.3973 120.2718 120.3299 119.3997 120.254 120.3453 124.0823 122.4392 113.4783 111.3981 108.4668 111.3715 108.7024 108.1297 108.7046 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 23 23 40 40 10 10 40 40 5 5 6 6 25 25 4 4 6 6 25 25 4 4 5 5 25 25 3 3 8 8 3 3 7 7 3 3 14 14 3 3 12 12 3 3 15 15 3 3 13 13 4 4 26 26 4 4 27 27 7 7 16 16 7 7 7 10 10 10 2 2 9 9 5 5 29 29 6 6 30 30 5 5 31 31 6 6 32 32 12 12 36 36 13 13 37 37 14 14 38 38 15 15 39 39 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 10 10 10 10 23 23 23 23 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 9 9 9 9 11 11 11 11 10 10 10 10 16 16 16 16 16 16 11 11 11 11 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24 9 11 9 11 1 24 1 24 7 8 7 8 7 8 12 14 12 14 12 14 13 15 13 15 13 15 9 26 9 26 11 27 11 27 17 29 17 29 19 31 19 31 18 30 18 30 20 32 20 32 10 16 10 16 10 28 10 28 2 11 2 11 33 34 35 33 34 35 8 28 8 28 21 36 21 36 22 37 22 37 21 38 21 38 22 39 22 39 19 41 19 41 20 42 20 42 17 41 17 41 18 42 18 42 43 44 45 43 44 179.8604 -0.3264 0.174 179.9872 0.2985 -179.5395 -180.0156 0.1464 29.5194 -152.3383 -99.0239 79.1185 145.2171 -36.6405 78.0367 -100.3749 -153.3528 28.2356 -37.651 143.9374 -155.4821 25.7764 76.0193 -102.7222 -39.7079 141.5506 178.0041 -2.861 -0.168 178.9669 -178.0661 1.5062 0.1635 179.7358 -178.5122 1.1544 -0.0376 179.6291 178.3676 -2.5685 -0.0529 179.011 -178.7906 0.913 0.0013 179.7049 178.6792 -2.3297 -0.0694 178.9216 -0.0548 179.8285 -179.1957 0.6876 0.0645 -179.8926 -179.5101 0.5328 -179.8952 0.2869 0.2228 -179.5951 119.195 -119.2359 -0.071 -60.9248 60.6442 179.8092 179.8976 -0.1443 -0.2933 179.6648 0.1206 -179.6885 -179.5443 0.6466 0.0932 -179.6943 -179.6089 0.6036 0.0608 179.7166 -179.0007 0.6551 0.0435 179.7088 -178.9458 0.7196 -0.1118 -179.7578 179.697 0.0509 -0.1188 -179.7645 179.6682 0.0225 0.0222 179.668 -179.6326 0.0132 0.0514 179.6968 -179.613 0.0323 119.5437 -0.0568 -119.644 -60.6153 179.7842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2414999999998 AuxInfo=1/0/N:16,24,21,22,17,19,18,20,12,14,13,15,8,11,7,9,23,5,6,4,10,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:45O1NCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s7;s2s9;s8s10;s5;s6;s5;s6;s9;s12;s13;s14;s15;s17s19;s18s20;s1s2;s23;s3;s7;s8;s11;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s2;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.311232 0.000000 6.596170 5.767040 0.000000 5.207323 4.249994 1.517239 0.000000 7.646357 6.497925 1.518738 2.512201 0.000000 7.221845 6.492046 1.518669 2.518623 2.516661 0.000000 5.274759 3.732479 2.551232 1.401271 2.901302 3.437300 0.000000 4.121189 3.747816 2.516588 1.401655 3.759112 3.271601 2.416192 0.000000 4.333610 2.457893 3.840915 2.441884 4.272326 4.654496 1.398839 2.811705 0.000000 2.928358 1.433998 4.333087 2.816143 5.109914 5.100687 2.428138 2.427334 1.420407 0.000000 2.792819 2.476145 3.806985 2.428300 4.893360 4.521756 2.792679 1.393795 2.442967 1.404893 0.000000 7.933646 6.830476 2.515710 3.231734 1.404939 3.774094 3.541112 4.289408 4.740010 5.518033 5.321087 0.000000 8.337044 7.806696 2.514591 3.777767 3.229169 1.405237 4.789796 4.365114 6.032132 6.413125 5.687575 4.318830 0.000000 8.589020 7.215848 2.553831 3.458333 1.401818 2.895024 3.483554 4.808322 4.829143 5.880008 5.859556 2.423452 3.501784 0.000000 7.027508 6.179324 2.554919 2.897067 3.470200 1.401484 3.454580 3.558180 4.449386 4.908274 4.520946 4.817523 2.423236 3.506849 0.000000 5.149843 2.904848 5.045962 3.798794 5.155406 5.804737 2.496850 4.307750 1.496445 2.550782 3.828635 5.545941 7.192839 5.429385 5.461866 0.000000 9.087083 7.801135 3.807084 4.489234 2.428722 4.907704 4.510507 5.616366 5.631676 6.570713 6.554272 1.396477 5.345549 2.796099 5.873264 6.151768 0.000000 9.156062 8.691430 3.806329 4.912486 4.489267 2.429047 5.835447 5.405965 7.004672 7.356356 6.638184 5.648539 1.396335 4.474582 2.796168 8.106815 6.584054 0.000000 9.665333 8.142100 3.832852 4.655963 2.426763 4.270661 4.467253 6.022535 5.708714 6.878827 6.999283 2.794239 4.711217 1.398061 4.859651 6.049237 2.418291 5.611311 0.000000 7.984175 7.268485 3.833666 4.274422 4.666724 2.426685 4.803884 4.779391 5.702627 6.092440 5.672616 6.039158 2.793899 4.480345 1.398256 6.623951 7.020284 2.418164 5.738346 0.000000 9.894422 8.411294 4.325876 5.081094 2.807539 5.111229 4.909062 6.366873 6.068835 7.188426 7.304964 2.423564 5.512158 2.424775 5.894749 6.388593 1.398994 6.571185 1.397651 6.896731 0.000000 8.999906 8.457881 4.325975 5.116101 5.086899 2.807765 5.845375 5.581936 6.869032 7.222134 6.634974 6.393290 2.423426 4.896159 2.424931 7.864369 7.332889 1.399081 6.075073 1.397501 7.199654 0.000000 1.214629 1.410745 6.706220 5.221682 7.592524 7.380285 4.962969 4.395903 3.794874 2.538286 3.002944 7.882749 8.611896 8.416054 7.085952 4.306827 8.927525 9.451876 9.402876 8.088955 9.639625 9.220664 0.000000 2.398842 2.439453 8.114461 6.608649 8.908799 8.782934 6.171859 5.875771 4.873851 3.822954 4.488255 9.162076 10.048907 9.655280 8.398943 4.988441 10.113200 10.858946 10.563383 9.356301 10.779060 10.547538 1.506121 0.000000 6.676420 6.179790 1.129339 2.139662 2.140660 2.138724 3.377134 2.621433 4.532998 4.773181 3.985301 2.633304 2.632587 3.367076 3.362975 5.836766 3.994458 3.992292 4.511236 4.506796 4.764712 4.761138 6.955321 8.414131 0.000000 6.316988 4.608588 2.758777 2.158394 2.563353 3.558251 1.091819 3.404957 2.153617 3.417424 3.884493 3.254991 4.845178 2.771514 3.582741 2.683113 3.965654 5.860530 3.581989 4.872672 4.108784 5.876235 5.915624 7.026938 3.724609 0.000000 4.523144 4.620624 2.715530 2.166178 4.107627 3.277681 3.408714 1.089903 3.901548 3.408880 2.146970 4.602892 4.079114 5.233461 3.762204 5.397628 5.989485 5.081644 6.486711 4.830866 6.810164 5.404328 5.040534 6.546111 2.425294 4.311181 0.000000 2.059823 2.719114 4.672970 3.417651 5.852966 5.293722 3.889788 2.156685 3.441021 2.174763 1.097158 6.223289 6.340070 6.875097 5.289640 4.721737 7.487710 7.220264 8.038189 6.319375 8.311517 7.213954 2.686070 4.178427 4.672713 4.981591 2.464193 0.000000 7.434247 6.571093 2.707064 3.209783 2.165721 4.119457 3.722757 3.959513 4.765841 5.298290 4.947786 1.088741 4.645587 3.411986 5.227731 5.713582 2.155095 6.033466 3.882939 6.492693 3.407939 6.837418 7.488540 8.793566 2.444257 3.732024 4.160482 5.733461 0.000000 8.725402 8.273862 2.705338 4.122601 3.200870 2.165996 5.212557 4.678123 6.495908 6.857023 6.061680 3.994815 1.088593 3.665424 3.411723 7.687700 4.973848 2.154553 4.713184 3.882458 5.281910 3.407526 9.052312 10.517311 2.446209 5.256818 4.282215 6.681805 4.222980 0.000000 8.643485 7.278558 2.773643 3.613783 2.165310 2.556072 3.635762 4.914568 4.934114 5.961826 5.941647 3.414653 3.189484 1.090265 2.814250 5.523001 3.886341 3.897858 2.157191 3.599630 3.409675 4.077019 8.469411 9.698671 3.718232 2.968283 5.329715 6.941610 4.317715 3.646548 0.000000 6.341313 5.280606 2.776313 2.556485 3.630828 2.165322 2.755300 3.236545 3.558441 4.081062 3.936418 4.913963 3.414676 3.685319 1.090124 4.485404 5.948997 3.886261 4.986058 2.156779 5.983300 3.409334 6.262187 7.505171 3.714567 2.955668 3.724965 4.777730 5.303538 4.317892 3.059218 0.000000 5.163069 2.912894 5.724293 4.451906 5.961916 6.266966 3.227649 4.832390 2.159606 2.890747 4.207551 6.501308 7.669984 6.123873 5.690132 1.098512 7.136806 8.443914 6.797723 6.701974 7.277633 8.024738 4.224990 4.717685 6.562808 3.439834 5.901111 4.990288 6.700087 8.279695 6.046147 4.632869 0.000000 5.142666 2.908159 5.721647 4.449194 5.750531 6.650142 3.228024 4.830113 2.158580 2.887272 4.205090 5.897128 8.015247 6.134034 6.437186 1.098862 6.409086 9.013077 6.629335 7.648232 6.761196 8.855953 4.209818 4.704880 6.392585 3.441306 5.901289 4.988119 5.945083 8.414282 6.369734 5.496814 1.785904 0.000000 6.203410 3.992235 4.992886 3.996969 4.811408 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13242 0.85927 0.97036 0.83798 1.33172 1.03692 1.05106 0.42818 0.31322 0.26056 1.15916 0.83112 0.82152 0.75753 0.96599 1.09996 1.04854 0.11967 0.37770 0.28610 1.17422 0.81383 0.71220 0.77499 0.88015 0.87690 0.91297 0.06918 0.06289 0.24824 1.17434 0.81381 0.75206 0.39743 0.89942 0.83839 0.86919 -0.14143 0.00362 -0.12440 1.17438 0.81380 0.75475 0.40642 0.82403 0.88831 0.88216 0.04069 -0.10363 -0.13644 1.17438 0.81381 0.75482 0.40385 0.86322 0.86283 0.86879 -0.04636 -0.03788 -0.10253 1.17432 0.81382 0.74763 0.57662 0.92771 0.83875 0.87555 0.11726 0.23515 0.26678 1.17434 0.81394 0.74793 0.57189 0.92905 0.83112 0.87599 0.10819 0.21180 0.22929 1.17430 0.81389 0.74930 0.37720 0.92722 0.83061 0.85653 -0.11179 0.09041 -0.00123 1.17435 0.81392 0.75851 0.36943 0.80757 0.87362 0.90324 -0.07971 0.09234 -0.00288 1.17431 0.81398 0.74807 0.56680 0.95352 0.82618 0.86326 0.08096 0.18962 0.13599 1.17435 0.81399 0.75156 0.53866 0.83458 0.90445 0.89426 0.20192 0.07673 0.23754 1.17435 0.81399 0.75172 0.53679 0.86630 0.88292 0.88419 0.14874 0.11876 0.24370 1.17434 0.81397 0.75102 0.54671 0.82461 0.92429 0.88774 0.13769 0.13664 0.18937 1.17434 0.81396 0.75136 0.54666 0.88382 0.87940 0.87279 0.21160 0.08138 0.16366 1.17415 0.81428 0.72186 0.73425 0.93861 0.91187 0.90200 0.29585 0.19460 0.18100 1.17438 0.81410 0.75488 0.51921 0.82163 0.91615 0.88489 0.13260 0.13449 0.08745 1.17438 0.81410 0.75490 0.51918 0.87433 0.87775 0.87054 0.18834 0.08779 0.07816 1.17438 0.81409 0.75438 0.52170 0.82775 0.90232 0.89276 0.20068 0.00457 0.16278 1.17438 0.81409 0.75442 0.52022 0.86306 0.87816 0.88144 0.09375 0.08991 0.18569 1.17438 0.81414 0.75430 0.52666 0.83017 0.91529 0.87766 0.18799 0.12398 0.04519 1.17438 0.81413 0.75448 0.52628 0.86435 0.88968 0.86895 0.10608 0.17451 0.07519 1.17450 0.81416 0.79433 0.21516 0.89643 0.78456 0.82423 0.06286 0.11751 0.08711 1.17415 0.81428 0.72505 0.71997 0.89007 0.93387 0.93279 0.17853 0.22490 0.23176 0.50501 0.27520 0.51793 0.21659 0.51932 0.23735 0.50276 0.18989 0.52012 0.23532 0.52034 0.23688 0.51750 0.21841 0.51770 0.22179 0.51203 0.26175 0.51156 0.25950 0.51158 0.23434 0.51999 0.25258 0.51999 0.25258 0.51994 0.25180 0.51998 0.25247 0.49888 0.17584 0.52001 0.24956 0.51998 0.24969 0.50831 0.25083 0.50386 0.23142 0.50829 0.25099 -0.6549 -2.3555 3.0794 3.9319 -129.0938 -135.5035 -134.1713 11.9092 -16.0730 0.9223 3.8291 -2.5806 -1.2485 11.9092 -16.0730 0.9223 -69.8030 -6.7967 -8.4358 44.0712 -49.6935 81.7457 19.4162 -0.7600 6.9697 -5.6697 -8146.0469 -3152.3268 -969.8987 247.6653 -346.8743 -80.0733 104.7270 10.6418 14.9611 -1872.1544 -1656.2767 -673.3963 -25.0318 13.6416 -20.1766 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2414999999998 AuxInfo=1/0/N:16,24,21,22,17,19,18,20,12,14,13,15,8,11,7,9,23,5,6,4,10,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:45O1NCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s7;s2s9;s8s10;s5;s6;s5;s6;s9;s12;s13;s14;s15;s17s19;s18s20;s1s2;s23;s3;s7;s8;s11;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s2;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.353521 0.000000 6.780151 5.817616 0.000000 5.364494 4.280195 1.538047 0.000000 7.867969 6.586930 1.539713 2.558730 0.000000 7.370085 6.537365 1.540203 2.562335 2.561803 0.000000 5.388102 3.733610 2.590974 1.415320 2.973042 3.514316 0.000000 4.272940 3.768270 2.553047 1.415955 3.824415 3.299507 2.424998 0.000000 4.415685 2.444524 3.897827 2.477373 4.365527 4.731723 1.413351 2.832269 0.000000 3.008991 1.426655 4.391441 2.854181 5.208308 5.157409 2.444822 2.445773 1.430110 0.000000 2.919577 2.494352 3.861866 2.464766 4.985869 4.562208 2.815107 1.407765 2.467473 1.419953 0.000000 8.192192 6.942843 2.551242 3.281064 1.419310 3.830148 3.605066 4.370108 4.838143 5.634223 5.433915 0.000000 8.515053 7.873612 2.551841 3.837648 3.265717 1.419600 4.877871 4.419877 6.124511 6.489977 5.751247 4.368384 0.000000 8.800781 7.305422 2.591788 3.521269 1.416770 2.968232 3.573339 4.884611 4.932179 5.984185 5.959752 2.437146 3.559779 0.000000 7.134645 6.218901 2.592146 2.959708 3.543485 1.416357 3.559673 3.583608 4.543014 4.964546 4.553535 4.902084 2.436915 3.609856 0.000000 5.195650 2.881921 5.132513 3.861894 5.278381 5.920843 2.543969 4.353184 1.521062 2.572064 3.870038 5.667818 7.321979 5.564176 5.599435 0.000000 9.351228 7.921224 3.861031 4.550544 2.463737 4.989652 4.584012 5.707231 5.737130 6.695658 6.676980 1.411531 5.419990 2.822022 5.984757 6.280125 0.000000 9.329904 8.771911 3.861557 4.995335 4.541823 2.463807 5.949365 5.477510 7.119001 7.448779 6.714784 5.711484 1.411441 4.547305 2.821669 8.260142 6.670544 0.000000 9.890116 8.241083 3.888138 4.726890 2.460693 4.362693 4.558002 6.111381 5.815819 6.992943 7.112593 2.816289 4.792300 1.414453 4.980403 6.184891 2.441834 5.705148 0.000000 8.088846 7.321436 3.888586 4.356740 4.745964 2.460494 4.925286 4.827905 5.812822 6.163922 5.721762 6.130774 2.816211 4.585975 1.414327 6.778008 7.138447 2.441690 5.863757 0.000000 10.145513 8.526203 4.390641 5.154561 2.851675 5.210208 4.995937 6.464890 6.179505 7.314227 7.430817 2.449014 5.602591 2.452740 6.022565 6.523018 1.415208 6.673291 1.413006 7.030275 0.000000 9.142545 8.533597 4.391111 5.210354 5.160520 2.851564 5.974315 5.653423 6.991853 7.313779 6.707593 6.478423 2.448936 4.991456 2.452383 8.028601 7.442548 1.415192 6.190492 1.412819 7.323883 0.000000 1.265696 1.397891 6.806815 5.297030 7.723812 7.461029 4.987629 4.476893 3.790446 2.551312 3.072511 8.046937 8.722949 8.534833 7.138624 4.258361 9.093063 9.568290 9.528311 8.148599 9.788655 9.315660 0.000000 2.454724 2.450339 8.211455 6.681036 9.026733 8.863728 6.179668 5.968794 4.850975 3.842542 4.575175 9.314144 10.162836 9.750560 8.449792 4.889149 10.259202 10.979005 10.657481 9.413959 10.898695 10.643425 1.531193 0.000000 6.873957 6.223175 1.110275 2.132718 2.134386 2.134244 3.384677 2.650279 4.565859 4.817277 4.031567 2.650574 2.661540 3.381385 3.371571 5.895979 4.032020 4.038640 4.547438 4.539613 4.812719 4.811537 7.067467 8.530187 0.000000 6.424967 4.604558 2.799811 2.172334 2.626589 3.664182 1.096066 3.420411 2.162629 3.433847 3.911078 3.288277 4.956955 2.869024 3.732378 2.723433 4.008466 6.005059 3.669651 5.040178 4.175270 6.044762 5.927917 7.010234 3.727658 0.000000 4.691810 4.653060 2.741269 2.176560 4.158745 3.283007 3.423031 1.097039 3.929269 3.434295 2.163167 4.672474 4.115034 5.298417 3.761262 5.450214 6.072052 5.132874 6.567761 4.854481 6.901541 5.453070 5.146081 6.673342 2.455697 4.332325 0.000000 2.187662 2.724641 4.735660 3.456824 5.949454 5.334179 3.906204 2.183196 3.449904 2.170063 1.091163 6.344646 6.408906 6.976074 5.310808 4.739781 7.617774 7.298555 8.152743 6.355658 8.441526 7.280430 2.764657 4.288189 4.739457 5.002135 2.504670 0.000000 7.707295 6.690622 2.731446 3.247019 2.177345 4.158182 3.773219 4.034478 4.858511 5.414562 5.059282 1.097445 4.680736 3.431530 5.295649 5.828703 2.175933 6.082949 3.913718 6.569836 3.441808 6.909324 7.671308 8.973324 2.453417 3.748184 4.223175 5.858120 0.000000 8.924237 8.343708 2.732066 4.170072 3.215093 2.177744 5.284676 4.732931 6.579222 6.933288 6.128298 4.020962 1.097476 3.700353 3.431381 7.805236 5.024950 2.175860 4.773112 3.913675 5.350629 3.441753 9.178042 10.647755 2.475330 5.343226 4.322996 6.760088 4.234959 0.000000 8.838576 7.366199 2.804077 3.681546 2.176562 2.620711 3.738705 4.987840 5.045028 6.065419 6.037521 3.432110 3.231398 1.095733 2.917678 5.670857 3.917650 3.957766 2.177181 3.703908 3.442589 4.164246 8.578124 9.784507 3.724714 3.095602 5.388653 7.035500 4.339106 3.666145 0.000000 6.405422 5.296946 2.804656 2.603587 3.716023 2.176210 2.860534 3.230345 3.645352 4.115353 3.938648 5.010435 3.431862 3.805395 1.095467 4.623990 6.075437 3.917015 5.125480 2.176363 6.128539 3.441692 6.276447 7.517105 3.709573 3.116371 3.693734 4.761121 5.380566 4.339065 3.184077 0.000000 5.183458 2.893445 5.815780 4.526923 6.085313 6.385058 3.286700 4.889646 2.196203 2.920486 4.258244 6.625907 7.801600 6.256026 5.827045 1.109269 7.266243 8.600017 6.928528 6.856172 7.409206 8.190223 4.156676 4.586373 6.630191 3.496635 5.965940 5.015371 6.821873 8.401690 6.192505 4.769576 0.000000 5.180149 2.892056 5.828070 4.524828 5.901282 6.781082 3.286210 4.884669 2.195386 2.917715 4.252364 6.051661 8.160525 6.296532 6.585042 1.109099 6.573446 9.179745 6.798160 7.810906 6.931999 9.030767 4.155769 4.591067 6.471909 3.490620 5.962116 5.007464 6.091863 8.549750 6.540482 5.642055 1.792019 0.000000 6.253828 3.968051 5.060945 4.039349 4.913255 5.830768 2.624612 4.840544 2.168809 3.478891 4.636235 5.308532 7.188498 4.970213 5.548092 1.102035 5.728444 8.118493 5.413469 6.707066 5.779754 7.913647 5.352976 5.977157 5.920760 2.336893 5.917281 5.599376 5.655172 7.654408 5.101157 4.639566 1.776443 1.775719 0.000000 9.775335 8.405819 4.726920 5.309773 3.453030 5.949310 5.338350 6.340034 6.366850 7.252700 7.234963 2.176049 6.332520 3.918042 6.994669 6.858969 1.096047 7.614380 3.437166 8.175193 2.181092 8.453912 9.526768 10.652205 4.729612 4.838380 6.671396 8.117557 2.502334 5.828320 5.013652 7.063323 7.900633 6.993537 6.347518 0.000000 10.261521 9.800458 4.727335 5.957550 5.293534 3.453060 6.962780 6.395593 8.161122 8.467761 7.666703 6.339960 2.175834 5.284895 3.917658 9.317702 7.218544 1.096017 6.312027 3.437035 7.211509 2.181152 10.561389 11.993742 4.739981 6.994740 5.942380 8.199017 6.685849 2.502045 4.768614 5.012984 9.683934 10.218011 9.155934 8.106738 0.000000 10.678289 8.937146 4.766442 5.577650 3.449290 4.995766 5.299202 6.978747 6.493427 7.736612 7.940055 3.912419 5.356141 2.176649 5.415262 6.704078 3.437240 6.058797 1.096157 6.110178 2.178597 6.409684 10.256693 11.327625 5.499101 4.334271 7.460781 8.995546 5.009854 5.438103 2.501247 5.563773 7.341729 7.366909 5.835733 4.346294 6.624245 0.000000 8.174058 7.382327 4.766824 4.986334 5.603679 3.449020 5.353595 5.383922 6.044889 6.369521 6.065838 7.002781 3.912277 5.344670 2.176616 6.866688 7.975996 3.437008 6.566363 1.096094 7.792527 2.178320 8.171263 9.329411 5.487958 5.473749 5.510016 6.656121 7.461254 5.009747 4.391334 2.500419 6.768089 7.938217 6.825799 9.027164 4.346080 6.708522 0.000000 3.220689 1.022043 6.304550 4.786401 6.891407 7.040257 3.957750 4.525505 2.550811 2.080003 3.375384 7.228190 8.422681 7.470955 6.654372 2.396469 8.069761 9.315108 8.287552 7.751104 8.568558 9.022701 2.056584 2.495193 6.820504 4.644806 5.491841 3.729431 7.076205 8.917610 7.533375 5.661246 2.246410 2.250074 3.490677 8.545365 10.369218 8.909483 7.746711 0.000000 11.093914 9.398908 5.486460 6.213261 3.947536 6.274919 5.958714 7.521858 7.064155 8.246164 8.440333 3.443237 6.607358 3.446858 7.050489 7.250605 2.183427 7.616791 2.182065 8.004958 1.095870 8.265657 10.681705 11.726703 5.885042 5.082470 7.976434 9.455093 4.348018 6.321224 4.348364 7.142941 8.132886 7.584214 6.429590 2.516333 8.093713 2.514217 8.735776 9.368666 0.000000 9.955543 9.417234 5.486898 6.275090 6.219501 3.947393 6.999184 6.660790 7.961683 8.254239 7.653952 7.536695 3.442998 5.954276 3.446608 8.949013 8.453584 2.183195 7.077915 2.182033 8.257342 1.095837 10.150192 11.441546 5.883672 7.053898 6.428229 8.168786 7.985745 4.347743 5.070964 4.347525 9.028620 9.977503 8.829769 9.470230 2.516143 7.186905 2.514149 9.897116 9.155199 0.000000 3.180756 2.759861 8.484129 6.952101 9.146534 9.285865 6.329817 6.359422 4.970507 4.136663 5.009742 9.292520 10.607299 9.874498 8.966607 4.806941 10.128343 11.515262 10.665248 10.022916 10.788343 11.254396 2.191673 1.105973 8.798858 7.077915 7.125434 4.839485 8.937879 11.026807 10.008027 8.021697 4.623833 4.269388 5.851819 10.432243 12.533691 11.345554 9.993985 2.552225 11.548667 12.103275 0.000000 2.558418 3.367477 8.953396 7.446142 9.861411 9.566908 7.084821 6.582970 5.809707 4.675699 5.175640 10.136371 10.811880 10.649463 9.164820 5.960257 11.133960 11.594562 11.603880 10.074771 11.834317 11.261126 2.149183 1.099182 9.184577 7.971410 7.158994 4.675060 9.722941 11.282175 10.674656 8.279991 5.660075 5.664851 7.054316 11.502831 12.579332 12.302514 9.980766 3.564129 12.684749 12.026988 1.791923 0.000000 3.180999 2.756428 8.463008 6.941582 9.254283 8.987823 6.319936 6.351051 4.962564 4.129744 5.003759 9.664531 10.320168 9.837265 8.413625 4.802391 10.580026 11.045209 10.738015 9.286316 11.090332 10.579182 2.191357 1.105996 8.902703 7.071333 7.115792 4.837092 9.438585 10.898514 9.772781 7.422794 4.260093 4.627626 5.847095 11.050069 12.088436 11.318894 9.081568 2.548283 11.906021 11.321390 1.790991 1.791967 0.000000 0.3362406 0.1364263 0.1095407 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= 270 270 271 271 271 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 17391 NPrTT= 88977 LenC2= 14806 LenP2D= 46173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.05D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 270 270 270 270 270 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -979.176593078496 -979.226813590008 -0.050220511512 -979.459136245602 -0.232322655594 -978.815384170810 0.643752074792 -979.562080622560 -0.746696451749 -979.612793823274 -0.050713200714 -979.614810873876 -0.002017050602 -979.614907529144 -0.000096655268 -979.614930856793 -0.000023327650 -979.614704032266 0.000226824527 -979.614703851645 0.000000180621 -979.614704752407 -0.000000900762 -979.614705138771 -0.000000386364 -979.614705155547 -0.000000016776 -979.614705156512 -0.000000000965 -979.614705156839 -0.000000000327 -979.614705156839 0.000000000000 -979.614705156851 -0.000000000012 -979.614705157 18 9.755721472228e+02 -6.050566140585e+03 2.209063625535e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737704. IVT= 260596 IEndB= 260596 NGot= 939524096 MDV= 143118845 LenX= 143118845 LenY= 143038880 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.57639305e-01 -9.26721185e-01 1.21154610e+00 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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002294488 0.042685712 -0.057473043 0.005925690 0.001105927 -0.002600048 0.000632079 0.001273516 -0.011994260 0.007136228 -0.000959016 -0.006908007 -0.000953862 0.006085093 -0.006135805 -0.003366907 -0.003410110 -0.006994060 0.002546147 0.000268907 0.000685778 0.000830131 0.000599292 -0.000514951 -0.000587458 -0.000257120 0.001318775 -0.012149462 -0.002360206 0.004866165 -0.008393695 0.011582351 -0.013076611 -0.001622368 -0.000903108 -0.002718127 0.001964403 -0.000617952 -0.002290761 0.000265984 0.004686864 0.004932029 -0.004850973 -0.002366490 0.004112178 -0.001226915 -0.005593396 0.006764146 -0.001325759 -0.008244615 -0.006725744 0.008754704 0.003577530 -0.005029684 0.005187833 -0.000931605 0.008658403 -0.003345605 0.004121625 0.008551162 0.005499357 -0.008201459 0.002829276 0.003927578 0.008504132 0.004070870 0.004563961 -0.040298315 0.053732147 -0.017885031 0.001098576 0.000127642 -0.000689587 -0.001121096 0.011238978 0.000817189 -0.002038349 0.000945913 0.002020657 0.002018688 -0.003372865 0.002512460 -0.003717763 0.004132462 -0.003115730 0.001291825 -0.004469970 0.001178407 -0.003056680 -0.004703782 0.000447525 0.003179686 0.001055241 -0.003049701 -0.001225617 0.000384392 -0.005007198 0.001917006 0.005148929 -0.005381413 -0.004616299 -0.000144114 0.002172561 0.000437179 -0.000703477 0.000071841 -0.004165213 -0.003090928 0.004009631 0.002301409 -0.002328806 0.002906467 -0.000306999 0.004216711 -0.001793181 0.002356967 0.004148153 -0.002579685 0.000123471 -0.000002716 0.003213442 -0.004698446 0.001199447 0.002265756 0.004937394 0.001943706 0.001344494 -0.005931367 0.001027530 0.003044797 0.000304062 -0.000689934 0.001790721 0.000564012 0.005877657 0.057473043 0.009611396 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -979.626339356611 -979.626377016308 -0.000037659697 -979.626376107041 0.000000909268 -979.626377307209 -0.000001200169 -979.626377326366 -0.000000019157 -979.626377333004 -0.000000006638 -979.626377333265 -0.000000000261 -979.626377333296 -0.000000000031 -979.626377333336 -0.000000000040 -979.626377333 9 9.744898788360e+02 -6.001084563511e+03 2.184875652173e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737704. IVT= 260596 IEndB= 260596 NGot= 939524096 MDV= 143118845 LenX= 143118845 LenY= 143038880 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.739184 -14.043148 -10.009658 -9.950204 -9.918876 -9.917590 -9.913781 -9.912361 -9.908667 -9.907547 -9.907356 -9.904844 -9.904295 -9.903963 -9.903222 -9.902611 -9.902272 -9.901881 -9.900429 -9.899669 -9.899173 -9.898157 -9.898129 -9.895042 -0.951932 -0.864503 -0.789375 -0.771403 -0.769193 -0.727050 -0.700538 -0.690242 -0.672544 -0.669883 -0.667816 -0.656995 -0.628370 -0.611790 -0.571010 -0.546265 -0.544700 -0.535973 -0.532100 -0.518327 -0.502832 -0.484199 -0.462207 -0.452436 -0.433511 -0.421590 -0.414646 -0.410751 -0.410156 -0.398538 -0.392528 -0.388259 -0.386256 -0.382862 -0.371131 -0.369663 -0.368664 -0.363498 -0.362304 -0.353309 -0.348284 -0.345448 -0.343880 -0.324173 -0.318149 -0.314384 -0.308014 -0.303855 -0.302022 -0.290421 -0.289810 -0.288921 -0.263633 -0.226569 -0.224684 -0.222077 -0.216129 -0.212010 -0.204308 -0.188964 -0.051378 -0.044036 -0.039447 -0.032558 -0.028300 -0.027100 -0.002189 0.039960 0.087689 0.090942 0.093572 0.095343 0.095491 0.101473 0.102395 0.103266 0.120909 0.130154 0.132632 0.134757 0.136719 0.139954 0.140683 0.142315 0.146216 0.152020 0.156017 0.157296 0.163276 0.168649 0.170626 0.176564 0.184228 0.195774 0.201384 0.205706 0.211207 0.211997 0.213504 0.228696 0.232314 0.236722 0.243433 0.244864 0.253507 0.253748 0.256818 0.257717 0.273235 0.274162 0.278848 0.280116 0.286735 0.288669 0.294070 0.298962 0.309273 0.310605 0.316809 0.323999 0.331508 0.336331 0.338967 0.345746 0.348898 0.353664 0.358134 0.361048 0.362758 0.368909 0.371269 0.373349 0.375792 0.380094 0.387315 0.389616 0.392297 0.402894 0.404269 0.408792 0.418606 0.424921 0.429378 0.430330 0.432320 0.436854 0.446622 0.457164 0.465131 0.469397 0.475161 0.481170 0.489656 0.497938 0.506163 0.509363 0.515704 0.531118 0.542110 0.547314 0.553349 0.560000 0.572082 0.577506 0.591381 0.597500 0.611929 0.617190 0.623360 0.632429 0.633241 0.643211 0.647433 0.659188 0.669391 0.673536 0.689423 0.699881 0.707947 0.730801 0.743335 0.755187 0.760763 0.767084 0.774337 0.784662 0.843202 0.850325 0.858026 0.879641 0.882733 0.905855 0.920258 0.922455 0.924718 0.944783 0.950313 0.959107 0.976615 0.978166 0.996336 1.008388 1.030832 1.043393 1.047053 1.054059 1.064367 1.067569 1.073895 1.077099 1.088268 1.110324 1.113363 1.124569 1.141700 1.154937 1.177419 1.187937 1.211962 1.215604 1.251242 1.265118 1.290615 1.318291 1.338099 1.360420 1.370028 1.410802 1.421434 1.461276 1.499197 1.518630 1.524135 1.683324 22.287889 22.381629 22.386253 22.416116 22.553851 22.559620 22.566986 22.575502 22.579534 22.607164 22.624802 22.630083 22.660201 22.666624 22.677937 22.690526 22.695448 22.743208 22.758994 22.784676 22.788307 22.813440 31.496149 41.543142 29.117476 22.044700 15.958816 15.955933 15.954904 15.955744 15.954755 15.954815 15.954313 15.954940 15.955879 15.955756 15.955617 15.956336 15.955752 15.955589 15.956322 15.954540 15.954560 15.954284 15.953031 15.953997 15.954279 15.953741 2.461169 2.091461 1.454534 1.534686 1.493050 1.513309 1.497770 1.538720 1.599798 1.600144 1.639999 1.628514 1.490377 1.603655 1.563088 1.412782 1.439596 1.504737 1.518037 1.583418 1.456954 1.310635 0.980678 1.089818 1.432805 1.348018 1.347854 1.188866 1.218561 1.330583 1.357294 0.975593 1.301357 1.288822 1.201670 1.206354 1.189090 1.296761 1.273202 1.287236 1.466462 1.489187 1.587433 1.186878 1.141430 1.221701 1.245872 1.389512 1.380326 1.397006 1.440185 1.475887 1.610794 1.125878 1.156469 1.150680 1.194014 1.248615 2.377686 1.531850 1.774984 1.311932 1.415508 1.458175 1.433527 1.446701 1.867312 1.225010 1.445177 1.229212 1.301165 1.356363 1.455726 1.202435 1.346591 1.237903 1.318397 1.273919 1.146228 1.147215 1.134285 1.160993 1.149754 1.056957 1.254121 1.269680 1.390539 1.262454 1.307892 1.117177 1.296974 1.201323 1.579944 1.640542 1.550913 1.485935 1.434632 1.140139 1.262047 1.471123 1.196109 1.317876 1.144740 1.177468 1.239302 1.273356 1.253345 1.425501 1.359366 1.550832 1.399938 1.325969 1.319680 1.489000 1.491026 1.577132 1.440127 1.499029 1.408607 1.515338 1.472079 1.547458 1.594562 1.770787 1.848903 1.997745 1.796511 1.589328 2.048373 1.870107 1.587319 1.790766 1.837758 1.621072 1.858179 1.602483 1.788747 1.847779 1.945291 1.889066 2.030583 1.910053 1.952704 1.841172 2.076749 2.091378 2.283716 1.742075 2.148387 2.167189 2.070348 2.091341 1.733062 1.928386 3.175158 1.751686 2.215963 1.926969 1.993984 1.866023 1.988564 2.031521 1.920815 2.201881 2.181568 2.215250 2.605418 2.574842 2.245782 2.969918 2.905592 2.493277 2.473649 2.002814 2.163100 2.298970 2.250761 2.265354 2.676071 2.670987 2.300095 2.345049 2.420444 2.613213 2.311991 2.460258 2.738590 2.835849 2.727222 2.815208 2.714232 2.757356 2.929521 2.915213 2.903018 2.863939 2.890015 2.833668 2.669271 2.911252 2.847541 2.895462 2.965244 2.637484 2.816048 2.965723 2.584113 2.764343 2.927537 2.833940 2.888275 2.836298 2.812830 2.876511 2.710329 2.705347 2.763644 2.691158 2.699371 2.860461 2.754245 2.711191 2.794826 2.901121 2.837734 2.809788 2.864842 2.984457 3.304677 2.922770 3.306682 3.037379 2.964095 4.934477 57.410121 57.407054 57.405713 57.406143 57.410140 57.406646 57.409070 57.405977 57.408491 57.386946 57.407438 57.398605 57.398605 57.397210 57.395353 57.398040 57.400000 57.388942 57.400489 57.383709 57.383754 57.386146 80.072342 105.846382 9.744898788360D+02 PT3870.300S 2018-01-18T22:07:03.000+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 43 44 45 O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.221691 -0.467269 -0.525562 0.517572 0.455549 0.445058 -0.573584 -0.493543 0.293549 0.289610 -0.352699 -0.428046 -0.421462 -0.386365 -0.378978 -0.868467 -0.239792 -0.239492 -0.255418 -0.255110 -0.249761 -0.248037 0.229149 -0.825370 0.219789 0.265478 0.243336 0.307349 0.244557 0.242778 0.264091 0.260509 0.226221 0.228932 0.254076 0.227434 0.227424 0.228264 0.227551 0.325284 0.230437 0.230338 0.240862 0.264719 0.240729 0.00000 -9.91759 -9.91378 -9.91236 -9.90867 -9.90755 -9.90736 -9.90484 -9.90429 -9.90396 -9.90322 -9.90261 -9.90227 -9.90188 -9.90043 -9.89967 -9.89917 -9.89816 -9.89813 -9.89504 -0.95193 -0.86450 -0.78937 -0.77140 -0.76919 -0.72705 -0.70054 -0.69024 -0.67254 -0.66988 -0.66782 -0.65699 -0.62837 -0.61179 -0.57101 -0.54626 -0.54470 -0.53597 -0.53210 -0.51833 -0.50283 -0.48420 -0.46221 -0.45244 -0.43351 -0.42159 -0.41465 -0.41075 -0.41016 -0.39854 -0.39253 -0.38826 -0.38626 -0.38286 -0.37113 -0.36966 -0.36866 -0.36350 -0.36230 -0.35331 -0.34828 -0.34545 -0.34388 -0.32417 -0.31815 -0.31438 -0.30801 -0.30385 -0.30202 -0.29042 -0.28981 -0.28892 -0.26363 -0.22657 -0.22468 -0.22208 -0.21613 -0.21201 -0.20431 -0.18896 -0.05138 -0.04404 -0.03945 -0.03256 -0.02830 -0.02710 -0.00219 0.03996 0.08769 0.09094 0.09357 0.09534 0.09549 0.10147 0.10240 0.10327 0.12091 0.13015 0.13263 0.13476 0.13672 0.13995 0.14068 0.14232 0.14622 0.15202 0.15602 0.15730 0.16328 0.16865 0.17063 0.17656 0.18423 0.19577 0.20138 0.20571 0.21121 0.21200 0.21350 0.22870 0.23231 0.23672 0.24343 0.24486 0.25351 0.25375 0.25682 0.25772 0.27324 0.27416 0.27885 0.28012 0.28673 0.28867 0.29407 0.29896 0.30927 0.31060 0.31681 0.32400 0.33151 0.33633 0.33897 0.34575 0.34890 0.35366 0.35813 0.36105 0.36276 0.36891 0.37127 0.37335 0.37579 0.38009 0.38731 0.38962 0.39230 0.40289 0.40427 0.40879 0.41861 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0.51633 0.25997 0.49879 0.16941 0.51606 0.25722 0.51606 0.25728 0.50540 0.25915 0.50508 0.22567 0.50543 0.25946 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.256593 -0.443591 -0.500387 0.488876 0.445311 0.432632 -0.560570 -0.456338 0.272857 0.306018 -0.366553 -0.418835 -0.410488 -0.385803 -0.379152 -0.858285 -0.235999 -0.235901 -0.242365 -0.241830 -0.246119 -0.244653 0.210183 -0.805626 0.220438 0.257943 0.237754 0.307123 0.237165 0.235772 0.256898 0.253581 0.224728 0.227221 0.253218 0.224204 0.224168 0.224320 0.223695 0.331793 0.226727 0.226656 0.235446 0.269249 0.235113 0.00000 -4.73769239e-02 -1.03801600e+00 1.27421675e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1204 -2.6384 3.2387 4.1791 -132.9374 -135.4632 -134.5334 13.6073 -17.5824 1.1325 1.3740 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-0.000028372 -0.000033583 -0.000006374 -0.000066052 0.000005161 -0.000020267 0.000001179 -0.000002393 0.000005362 294.2414999999998 AuxInfo=1/0/N:16,24,21,22,17,19,18,20,12,14,13,15,8,11,7,9,23,5,6,4,10,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:45O1NCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s7;s2s9;s8s10;s5;s6;s5;s6;s9;s12;s13;s14;s15;s17s19;s18s20;s1s2;s23;s3;s7;s8;s11;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s2;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000241945 EM64L-G09RevD.01 18-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C22H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.2414999999998 0 1 AuxInfo=1/0/N:16,24,21,22,17,19,18,20,12,14,13,15,8,11,7,9,23,5,6,4,10,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:45O1NCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s7;s2s9;s8s10;s5;s6;s5;s6;s9;s12;s13;s14;s15;s17s19;s18s20;s1s2;s23;s3;s7;s8;s11;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s2;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32238.inp" -scrdir="/scratch/" chk=000241945-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 000241945 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000434 0.000061 0.061082 0.019135 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.996539e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1862.0926452089 282 660 282 84 84 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2414999999998 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2.804656 2.603588 3.716024 2.176210 2.860534 3.230345 3.645353 4.115353 3.938648 5.010436 3.431862 3.805396 1.095467 4.623990 6.075437 3.917015 5.125480 2.176362 6.128539 3.441691 6.276447 7.517105 3.709573 3.116371 3.693735 4.761121 5.380566 4.339064 3.184077 0.000000 5.183459 2.893444 5.815781 4.526924 6.085313 6.385058 3.286701 4.889646 2.196203 2.920487 4.258244 6.625907 7.801600 6.256026 5.827045 1.109268 7.266242 8.600017 6.928528 6.856172 7.409206 8.190223 4.156677 4.586374 6.630191 3.496635 5.965941 5.015372 6.821873 8.401690 6.192505 4.769577 0.000000 5.180149 2.892056 5.828070 4.524829 5.901282 6.781082 3.286211 4.884669 2.195386 2.917716 4.252364 6.051661 8.160525 6.296532 6.585042 1.109099 6.573446 9.179746 6.798160 7.810906 6.931999 9.030766 4.155769 4.591067 6.471909 3.490620 5.962117 5.007464 6.091863 8.549750 6.540482 5.642055 1.792020 0.000000 6.253829 3.968050 5.060945 4.039349 4.913255 5.830768 2.624613 4.840544 2.168809 3.478892 4.636236 5.308533 7.188498 4.970213 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8.246164 8.440333 3.443237 6.607358 3.446857 7.050489 7.250605 2.183427 7.616791 2.182065 8.004958 1.095870 8.265657 10.681706 11.726703 5.885042 5.082469 7.976434 9.455093 4.348018 6.321223 4.348364 7.142941 8.132886 7.584214 6.429590 2.516333 8.093713 2.514217 8.735776 9.368666 0.000000 9.955543 9.417234 5.486898 6.275090 6.219501 3.947394 6.999184 6.660791 7.961683 8.254239 7.653952 7.536696 3.442999 5.954277 3.446608 8.949013 8.453584 2.183195 7.077915 2.182033 8.257343 1.095837 10.150192 11.441546 5.883672 7.053899 6.428229 8.168786 7.985745 4.347743 5.070964 4.347525 9.028621 9.977504 8.829769 9.470231 2.516143 7.186906 2.514149 9.897116 9.155199 0.000000 3.180756 2.759861 8.484130 6.952101 9.146534 9.285865 6.329818 6.359422 4.970507 4.136664 5.009743 9.292520 10.607299 9.874499 8.966607 4.806941 10.128343 11.515263 10.665249 10.022916 10.788344 11.254396 2.191673 1.105973 8.798858 7.077916 7.125435 4.839486 8.937880 11.026808 10.008028 8.021697 4.623833 4.269388 5.851819 10.432243 12.533692 11.345555 9.993986 2.552226 11.548667 12.103276 0.000000 2.558418 3.367478 8.953397 7.446142 9.861412 9.566908 7.084822 6.582970 5.809707 4.675699 5.175641 10.136372 10.811881 10.649464 9.164820 5.960258 11.133960 11.594562 11.603881 10.074771 11.834317 11.261126 2.149183 1.099182 9.184577 7.971410 7.158995 4.675061 9.722942 11.282175 10.674657 8.279992 5.660076 5.664851 7.054316 11.502831 12.579333 12.302515 9.980767 3.564130 12.684749 12.026989 1.791923 0.000000 3.180999 2.756428 8.463009 6.941582 9.254283 8.987822 6.319937 6.351051 4.962564 4.129744 5.003759 9.664530 10.320168 9.837265 8.413624 4.802391 10.580025 11.045209 10.738015 9.286316 11.090332 10.579181 2.191356 1.105996 8.902702 7.071333 7.115792 4.837092 9.438585 10.898514 9.772781 7.422794 4.260093 4.627626 5.847095 11.050069 12.088436 11.318894 9.081568 2.548283 11.906020 11.321390 1.790991 1.791968 0.000000 C22H21NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2414999999998 AuxInfo=1/0/N:16,24,21,22,17,19,18,20,12,14,13,15,8,11,7,9,23,5,6,4,10,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.1/rA:45O1NCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s7;s2s9;s8s10;s5;s6;s5;s6;s9;s12;s13;s14;s15;s17s19;s18s20;s1s2;s23;s3;s7;s8;s11;s12;s13;s14;s15;s16;s16;s16;s17;s18;s19;s20;s2;s21;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3362406 0.1364263 0.1095407 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= 17391 NPrTT= 88977 LenC2= 14806 LenP2D= 46173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.05D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 270 270 270 270 270 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -979.208104962592 -979.203734197769 0.004370764824 -979.454817349002 -0.251083151234 -979.471329576351 -0.016512227349 -979.598650862670 -0.127321286319 -979.625026863861 -0.026376001190 -979.625971482783 -0.000944618922 -979.626387607948 -0.000416125165 -979.626412853872 -0.000025245924 -979.626417878617 -0.000005024745 -979.626380926737 0.000036951879 -979.626381559669 -0.000000632931 -979.626381350118 0.000000209551 -979.626381863052 -0.000000512934 -979.626381895785 -0.000000032733 -979.626381897243 -0.000000001458 -979.626381897484 -0.000000000241 -979.626381897491 -0.000000000007 -979.626381897527 -0.000000000035 -979.626381898 19 9.744898453628e+02 -6.001084448437e+03 2.184875575968e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738172. IVT= 261064 IEndB= 261064 NGot= 939524096 MDV= 143118377 LenX= 143118377 LenY= 143038412 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= 39903 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523360 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807490412. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 5.36D+02 1.47D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 1.10D+02 1.58D+00. 135 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 3.18D-01 4.05D-02. 135 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 9.03D-05 1.06D-03. 91 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 2.51D-08 1.38D-05. 15 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 2.61D-12 1.08D-07. 3 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 1.24D-15 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 649 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.071 -3.233 242.300 -0.401 -4.293 196.920 495.864 -14.400 434.130 5.280 -22.893 424.602 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5457.100S 2018-01-18T22:30:06.000+01:00 -18.73919 -14.04315 -10.00966 -9.95020 -9.91888 -9.91759 -9.91378 -9.91236 -9.90866 -9.90755 -9.90736 -9.90484 -9.90430 -9.90396 -9.90322 -9.90261 -9.90227 -9.90188 -9.90043 -9.89967 -9.89917 -9.89815 -9.89813 -9.89504 -0.95193 -0.86450 -0.78937 -0.77140 -0.76919 -0.72705 -0.70054 -0.69024 -0.67255 -0.66988 -0.66782 -0.65699 -0.62837 -0.61179 -0.57101 -0.54627 -0.54470 -0.53597 -0.53210 -0.51833 -0.50283 -0.48420 -0.46220 -0.45244 -0.43351 -0.42159 -0.41465 -0.41075 -0.41016 -0.39854 -0.39253 -0.38826 -0.38626 -0.38286 -0.37113 -0.36966 -0.36866 -0.36350 -0.36230 -0.35331 -0.34828 -0.34545 -0.34388 -0.32417 -0.31815 -0.31438 -0.30801 -0.30385 -0.30202 -0.29042 -0.28981 -0.28892 -0.26363 -0.22657 -0.22468 -0.22208 -0.21613 -0.21201 -0.20431 -0.18896 -0.05138 -0.04404 -0.03945 -0.03256 -0.02830 -0.02710 -0.00219 0.03996 0.08769 0.09094 0.09357 0.09534 0.09549 0.10148 0.10239 0.10327 0.12091 0.13015 0.13263 0.13476 0.13672 0.13995 0.14068 0.14232 0.14622 0.15202 0.15602 0.15730 0.16328 0.16865 0.17063 0.17656 0.18423 0.19577 0.20138 0.20571 0.21121 0.21200 0.21351 0.22870 0.23232 0.23672 0.24343 0.24486 0.25350 0.25375 0.25682 0.25772 0.27323 0.27416 0.27885 0.28012 0.28673 0.28867 0.29407 0.29895 0.30927 0.31060 0.31681 0.32399 0.33151 0.33633 0.33896 0.34575 0.34890 0.35366 0.35814 0.36104 0.36276 0.36891 0.37127 0.37335 0.37579 0.38009 0.38732 0.38960 0.39230 0.40290 0.40428 0.40879 0.41860 0.42492 0.42937 0.43032 0.43232 0.43685 0.44662 0.45716 0.46513 0.46940 0.47516 0.48117 0.48966 0.49794 0.50616 0.50936 0.51570 0.53112 0.54211 0.54731 0.55335 0.56000 0.57209 0.57751 0.59137 0.59750 0.61193 0.61719 0.62336 0.63243 0.63324 0.64320 0.64743 0.65919 0.66940 0.67353 0.68942 0.69987 0.70794 0.73080 0.74334 0.75518 0.76077 0.76708 0.77434 0.78466 0.84320 0.85033 0.85802 0.87965 0.88274 0.90585 0.92026 0.92246 0.92472 0.94478 0.95031 0.95911 0.97662 0.97816 0.99633 1.00839 1.03083 1.04339 1.04705 1.05406 1.06437 1.06757 1.07389 1.07710 1.08827 1.11033 1.11336 1.12457 1.14170 1.15494 1.17742 1.18794 1.21196 1.21561 1.25124 1.26512 1.29062 1.31829 1.33810 1.36042 1.37002 1.41080 1.42143 1.46128 1.49919 1.51863 1.52413 1.68332 22.28789 22.38163 22.38625 22.41612 22.55385 22.55962 22.56699 22.57550 22.57954 22.60716 22.62480 22.63008 22.66020 22.66662 22.67794 22.69053 22.69545 22.74321 22.75900 22.78468 22.78831 22.81344 31.49615 41.54314 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.256581 -0.443589 -0.500431 0.488931 0.445216 0.432640 -0.560534 -0.456352 0.272874 0.306008 -0.366587 -0.418803 -0.410485 -0.385724 -0.379172 -0.858282 -0.236001 -0.235912 -0.242357 -0.241826 -0.246114 -0.244647 0.210174 -0.805635 0.220444 0.257913 0.237751 0.307129 0.237162 0.235784 0.256883 0.253588 0.224725 0.227225 0.253214 0.224200 0.224172 0.224317 0.223691 0.331795 0.226722 0.226656 0.235449 0.269252 0.235118 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N C C C C C C C C C C C C C C C C C C C C C C -0.256581 -0.111794 -0.279987 0.488931 0.445216 0.432640 -0.302621 -0.218601 0.272874 0.306008 -0.059459 -0.181641 -0.174701 -0.128840 -0.125584 -0.153119 -0.011802 -0.011740 -0.018040 -0.018135 -0.019392 -0.017991 0.210174 -0.065816 0.00000 -8.90332911e-02 -1.05340346e+00 1.25926846e+00 3.10070779e+02 -3.23254803e+00 2.42300120e+02 -4.01359948e-01 -4.29330603e+00 1.96920007e+02 -90.1195 -0.0006 -0.0004 -0.0001 2.7800 5.2617 9.7917 21.2248 26.5505 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -90.1185 20.8473 26.4756 34.6320 41.0181 56.0052 60.5221 63.6656 89.1973 128.9078 170.9581 190.6421 198.4531 215.5974 224.8297 230.8919 260.8378 282.0236 287.3498 355.5093 371.9859 402.2317 404.4733 438.7447 448.0453 476.0093 489.2372 529.1527 545.8125 562.3931 583.7837 613.0974 616.5765 619.7967 630.4855 639.0169 672.5009 704.4104 705.7219 719.8137 749.2975 755.2886 784.4437 808.0968 829.4702 847.2068 855.1141 857.8618 872.6300 913.8440 916.3739 928.2333 933.4024 955.3001 978.6282 980.3407 984.8119 989.0005 990.4472 990.9752 994.4108 995.6521 997.8184 1027.0955 1028.4277 1028.9509 1043.7462 1081.1384 1084.6975 1121.6179 1153.6312 1171.1435 1171.4899 1184.4086 1189.6752 1190.9655 1201.9870 1216.6539 1221.9899 1263.2070 1266.8024 1292.4966 1300.3978 1326.3423 1335.8988 1369.5787 1373.9475 1381.5202 1385.6230 1397.2171 1417.7820 1436.7411 1441.2177 1441.8653 1463.2957 1467.9928 1481.5850 1482.5138 1483.6131 1499.2553 1510.6742 1590.1898 1593.4263 1594.2182 1610.0798 1613.3357 1624.3165 1634.6286 2953.4513 2972.0565 2986.5232 3021.0111 3071.3258 3089.0857 3113.5799 3114.3288 3122.8995 3123.5732 3124.3716 3130.5771 3135.6406 3136.3328 3136.7158 3145.7198 3147.0007 3161.6175 3162.0940 3191.6436 3534.6079 1.0436 4.9891 3.7116 4.3240 3.8729 4.7923 4.5471 5.1397 4.3170 5.1321 3.0971 1.5447 3.6026 3.6021 2.2963 4.2614 3.8914 5.4012 4.7430 4.0475 4.5878 2.8179 2.8315 3.6331 3.0656 3.5996 3.6257 4.4424 3.8880 4.1338 3.3201 4.2672 6.1630 3.2854 3.4993 1.6523 5.3240 1.8297 2.0269 2.3620 3.2743 2.1123 2.7153 3.4195 3.1253 2.6735 1.2530 1.2510 1.7449 1.4641 2.1284 2.0388 1.7998 3.3598 1.3932 1.4058 1.5822 1.3421 5.0164 5.5604 1.4238 1.3871 1.5277 2.2834 1.6653 2.1648 1.5232 1.6122 1.5943 2.0844 1.9792 1.0529 1.0520 2.3000 1.1138 1.1210 2.3295 1.7412 2.8380 1.3767 1.5819 3.3148 1.5718 1.3904 1.2734 4.3617 1.3172 5.8107 6.8593 1.2685 3.1380 2.1042 1.9959 1.4171 1.2920 1.0472 2.2488 2.2466 1.0475 1.5568 2.2009 6.0071 5.9767 5.7006 5.9976 6.0640 5.8763 4.9320 1.0400 1.0823 1.0384 1.0977 1.0984 1.0946 1.0869 1.0867 1.0862 1.0863 1.0907 1.0911 1.0915 1.0916 1.0977 1.0957 1.0953 1.1014 1.1014 1.0941 1.0758 0.0050 0.0013 0.0015 0.0031 0.0038 0.0089 0.0098 0.0123 0.0202 0.0502 0.0533 0.0331 0.0836 0.0986 0.0684 0.1338 0.1560 0.2531 0.2307 0.3014 0.3740 0.2686 0.2729 0.4121 0.3626 0.4805 0.5113 0.7329 0.6824 0.7703 0.6667 0.9451 1.3804 0.7436 0.8196 0.3975 1.4187 0.5349 0.5948 0.7210 1.0831 0.7100 0.9844 1.3156 1.2669 1.1306 0.5398 0.5424 0.7828 0.7204 1.0530 1.0350 0.9239 1.8065 0.7861 0.7960 0.9041 0.7735 2.8994 3.2173 0.8295 0.8102 0.8962 1.4193 1.0378 1.3504 0.9777 1.1103 1.1052 1.5449 1.5519 0.8509 0.8506 1.9010 0.9288 0.9368 1.9830 1.5186 2.4969 1.2943 1.4957 3.2626 1.5660 1.4411 1.3389 4.8204 1.4650 6.5342 7.7593 1.4591 3.7164 2.5592 2.4426 1.7358 1.6299 1.3296 2.9084 2.9093 1.3584 2.0618 2.9593 8.9498 8.9408 8.5363 9.1605 9.2994 9.1348 7.7644 5.3450 5.6325 5.4568 5.9027 6.1045 6.1543 6.2080 6.2098 6.2413 6.2444 6.2730 6.3004 6.3233 6.3267 6.3636 6.3881 6.3914 6.4867 6.4883 6.5668 7.9187 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