Gaussian 09 GINC-KIMIK2071 CBGUSER 000292116 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 364.1824999999998 0 1 AuxInfo=1/0/N:27,25,24,17,19,23,22,21,16,20,14,13,18,26,15,11,12,10,9,7,6,5,8,4,3,2,1/CRV:5.3,6.3,7.3,8.3,10.3,13.3,14.3,18.2,20.1,21.1,22.1,23.1/rA:47OOOOO1O1O1O1NN2NNCCCCCC3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s2;s3s13;s1s9s13;s1s14;s4s16;s9s11;s9s10;s10s18;s2s5;s3s6;s4s7;s21;s22;s8s12s20;s23;s13;s14;s15;s16;s17;s17;s19;s11;s11;s24;s24;s24;s25;s25;s25;s27;s27;s27;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2896.inp" -scrdir="/scratch/" chk=000292116.chk nprocshared=4 mem=3GB #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 000292116 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 16 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 19 20 21 22 23 24 24 24 25 25 25 27 27 27 15 16 13 21 14 22 17 23 21 22 23 26 15 18 19 19 20 18 35 36 26 46 47 14 15 28 16 29 30 17 31 32 33 20 34 26 24 25 27 37 38 39 40 41 42 43 44 45 1.4356 1.4573 1.4435 1.4008 1.4521 1.3911 1.4483 1.3898 1.2025 1.2055 1.2096 1.2335 1.4708 1.4149 1.4422 1.3291 1.4086 1.3955 1.035 1.0108 1.3846 1.0063 1.0078 1.5424 1.5541 1.1144 1.5423 1.1164 1.1169 1.5352 1.112 1.1068 1.1067 1.4112 1.0834 1.4658 1.4814 1.4832 1.4811 1.1026 1.1017 1.1071 1.1037 1.1027 1.1044 1.101 1.1002 1.1113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 15 13 14 17 15 15 18 19 18 18 35 26 26 46 2 2 2 14 14 15 3 3 3 13 13 16 1 1 1 9 9 13 1 1 1 14 14 17 4 4 4 16 16 32 9 9 11 9 9 10 10 10 18 2 2 5 3 3 6 4 4 7 21 21 21 37 37 38 22 22 22 40 40 41 8 8 12 23 23 23 43 43 44 1 2 3 4 9 9 9 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 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 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 16 21 22 23 18 19 19 20 35 36 36 46 47 47 14 15 28 15 28 28 13 16 29 16 29 29 9 13 30 13 30 30 14 17 31 17 31 31 16 32 33 32 33 33 11 20 20 10 34 34 18 26 26 5 24 24 6 25 25 7 27 27 37 38 39 38 39 39 40 41 42 41 42 42 12 20 20 43 44 45 44 45 45 111.9111 117.9242 118.7245 117.7993 127.3891 125.9869 105.9138 106.8194 112.5269 117.0078 112.2947 120.0775 122.087 117.8298 108.7656 103.9752 110.3382 105.2734 112.6723 115.2625 104.8073 108.2481 110.1106 106.0036 112.8726 114.2512 107.6708 107.4044 105.0847 110.5643 111.6185 114.0652 107.4539 104.2312 106.1345 113.7937 112.2368 112.2375 107.8151 103.4848 110.9878 111.4639 112.6602 110.0326 125.1997 105.9436 128.7149 111.1128 121.054 127.8267 110.1751 125.5634 124.2507 120.6085 107.8475 131.544 121.3116 108.1864 130.4995 120.7099 108.9089 130.3752 112.8764 111.2954 110.2175 108.4678 106.4165 107.3 112.9971 111.1049 110.6304 107.6977 107.1233 107.013 120.2745 121.5672 118.1563 112.9636 111.5669 109.0764 108.7198 106.9063 107.3542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 15 15 15 21 21 21 13 13 22 22 22 14 14 23 23 23 17 17 18 18 18 19 19 19 15 15 19 19 15 15 18 18 20 20 19 19 35 35 36 36 46 46 47 47 2 2 2 15 15 15 28 28 28 2 2 2 14 14 14 28 28 28 3 3 3 13 13 13 29 29 29 1 1 1 14 14 14 31 31 31 9 9 11 11 10 10 18 18 2 2 2 5 5 5 3 3 3 6 6 6 4 4 4 7 7 7 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 15 15 15 16 16 16 13 13 13 21 21 14 14 14 22 22 17 17 17 23 23 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 20 20 18 18 18 18 26 26 26 26 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 26 26 26 26 24 24 24 24 24 24 25 25 25 25 25 25 27 27 27 27 27 27 9 13 30 14 17 31 14 15 28 5 24 13 16 29 6 25 16 32 33 7 27 1 13 30 1 13 30 11 20 11 20 10 34 10 34 9 34 18 26 9 20 9 20 8 20 8 20 3 16 29 3 16 29 3 16 29 1 9 30 1 9 30 1 9 30 1 17 31 1 17 31 1 17 31 4 32 33 4 32 33 4 32 33 10 26 10 26 8 12 8 12 37 38 39 37 38 39 40 41 42 40 41 42 43 44 45 43 44 45 107.8233 -11.2681 -133.0766 3.53 124.5974 -116.7299 89.1368 -159.0701 -34.9263 6.2523 -173.758 145.693 -101.5124 24.0294 3.9409 -176.5737 96.1308 -145.6854 -27.6973 5.4243 -173.7726 106.6698 -136.2774 -8.1683 -62.2887 54.7641 -177.1267 3.38 -172.6034 174.1066 -1.8768 172.4676 -8.3908 1.572 -179.2864 -0.5665 -179.6355 -0.6748 178.1675 177.2029 -7.7489 44.9515 -140.0003 -0.7202 179.7765 -179.8342 0.6625 -146.6289 98.9924 -26.7935 102.4442 -11.9345 -137.7204 -23.9625 -138.3413 95.8729 -100.0543 142.7287 15.9659 14.2515 -102.9655 130.2717 139.0499 21.8328 -104.93 -106.2949 138.8535 10.017 5.6997 -109.1519 122.0116 130.6383 15.7867 -113.0498 170.047 57.1213 -67.1438 -73.2091 173.8652 49.6001 55.627 -57.2986 178.4363 1.6311 -177.2296 -174.1621 6.9772 -175.6625 3.834 3.0228 -177.4807 -21.2674 -143.508 97.5664 158.7208 36.4802 -82.4454 -2.6275 -123.8118 117.4751 176.7944 55.61 -63.1031 -22.159 -144.9982 96.5735 158.7473 35.9081 -82.5202 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 282 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 47 47 47 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= 20503 NPrTT= 105738 LenC2= 16997 LenP2D= 51961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 1.63D-03 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00130 0.00216 0.00402 0.00653 0.00820 0.00878 0.00995 0.01076 0.01195 0.01334 0.01435 0.01559 0.01638 0.01724 0.01875 0.01890 0.01915 0.02187 0.02309 0.02859 0.03037 0.03207 0.03533 0.03682 0.04005 0.04114 0.04253 0.04513 0.04856 0.05012 0.05169 0.05373 0.05676 0.05883 0.06249 0.06435 0.06711 0.07264 0.07386 0.07431 0.07565 0.07593 0.07862 0.07923 0.08047 0.08392 0.08537 0.11174 0.11735 0.13928 0.14181 0.14454 0.14512 0.15835 0.15939 0.15983 0.15991 0.16009 0.16010 0.16023 0.16055 0.16118 0.16303 0.16508 0.16636 0.17457 0.18004 0.18801 0.20657 0.21602 0.23566 0.23758 0.24146 0.24802 0.24928 0.24995 0.25004 0.25074 0.25134 0.25244 0.25378 0.25594 0.26305 0.26755 0.27521 0.28137 0.28638 0.29572 0.31836 0.32029 0.32186 0.32436 0.32449 0.32607 0.32905 0.32994 0.33131 0.33237 0.33359 0.33414 0.33434 0.33516 0.33570 0.33676 0.33907 0.34266 0.34357 0.34767 0.35498 0.35754 0.35963 0.36465 0.37348 0.38525 0.38819 0.39230 0.41338 0.41819 0.43131 0.43836 0.45597 0.45972 0.46333 0.46543 0.46940 0.47071 0.48252 0.49160 0.57108 0.59312 0.80770 0.94213 1.00882 1.02783 RFO step: Lambda=-1.54148429D-08. 1 2 0.00057072 0.00000027 0.00000024 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 A82 A83 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 2.80332 2.82322 2.80025 2.68999 2.80425 2.66626 2.80599 2.65487 2.35669 2.36130 2.37001 2.43292 2.76470 2.65306 2.69028 2.52088 2.67180 2.59675 1.94428 1.92713 2.60816 1.92263 1.92834 2.91982 2.90310 2.08081 2.92467 2.07932 2.08702 2.91144 2.08650 2.07926 2.08344 2.66040 2.05037 2.76202 2.84117 2.85091 2.84506 2.08052 2.07861 2.09079 2.08051 2.07911 2.08935 2.08090 2.07824 2.08987 1.92174 2.00490 2.02227 2.04560 2.12233 2.29463 1.86227 1.85150 1.96990 2.09657 2.10765 2.08679 2.07834 2.11798 1.88404 1.83913 1.92116 1.82821 1.95722 2.02501 1.86265 1.93805 1.90170 1.82577 1.95402 1.97782 1.92783 1.83681 1.83720 1.99652 1.90674 1.95113 1.85552 1.84680 1.89726 1.99885 1.93232 1.92728 1.90948 1.83927 1.92906 1.91323 1.93758 1.93268 2.17624 1.84639 2.25993 1.94210 2.14203 2.19800 1.92238 2.19686 2.16385 2.12317 1.92605 2.23335 2.13637 1.92720 2.21945 2.14241 1.92816 2.21212 1.94397 1.92071 1.87473 1.93249 1.89031 1.89997 1.93723 1.91554 1.90649 1.93169 1.88278 1.88904 2.14943 2.11709 2.01666 1.94039 1.92140 1.87909 1.93288 1.88421 1.90437 1.83803 -0.32532 -2.38903 0.01010 2.14236 -2.07070 1.42527 -2.91177 -0.71614 0.13504 -2.97143 2.70956 -1.59376 0.59657 0.03160 -3.09202 1.71452 -2.51294 -0.42421 0.08336 -3.02677 1.08280 -3.13209 -0.93013 -2.16771 -0.09942 2.10255 -0.06550 3.04094 -3.12195 -0.01551 -3.02920 0.15915 0.01558 -3.07926 -0.00863 3.08439 -0.00155 -3.12832 3.11579 0.01803 -0.50699 2.67843 0.00911 -3.13542 3.13819 -0.00635 -2.77380 1.45412 -0.69448 1.55586 -0.49941 -2.64800 -0.65462 -2.70988 1.42471 -1.47664 2.68738 0.50872 0.50879 -1.61037 2.49415 2.67667 0.55751 -1.62115 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0.00005 0.00008 0.00001 -0.00003 0.00000 0.00004 -0.00001 0.00003 0.00004 -0.00001 0.00003 -0.00001 0.00001 -0.00003 0.00003 0.00006 0.00002 0.00000 0.00003 -0.00001 0.00005 -0.00003 0.00005 -0.00004 0.00002 0.00005 0.00012 0.00015 -0.00023 -0.00021 -0.00020 -0.00020 -0.00018 -0.00017 0.00020 0.00021 0.00019 0.00021 0.00022 0.00020 0.00086 0.00083 0.00090 0.00094 0.00092 0.00099 0.00002 -0.00002 0.00000 -0.00001 0.00003 0.00003 -0.00002 0.00005 -0.00003 -0.00002 -0.00001 -0.00002 0.00012 0.00000 -0.00003 0.00002 0.00002 0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00005 0.00000 -0.00004 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00007 -0.00019 -0.00005 0.00004 -0.00008 0.00005 0.00008 0.00002 -0.00005 -0.00003 -0.00007 0.00006 0.00001 0.00003 -0.00005 -0.00003 0.00001 0.00003 -0.00013 0.00005 0.00010 -0.00004 0.00002 0.00000 0.00001 0.00012 -0.00008 -0.00007 0.00007 -0.00005 -0.00007 0.00001 0.00003 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00007 -0.00008 0.00000 -0.00004 0.00004 -0.00003 -0.00002 0.00005 0.00002 -0.00004 0.00002 -0.00002 0.00002 0.00000 -0.00003 0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00005 0.00000 0.00004 -0.00003 0.00002 0.00003 0.00005 -0.00002 -0.00003 0.00002 0.00001 -0.00004 0.00004 0.00005 -0.00008 0.00020 0.00029 0.00021 -0.00040 -0.00041 -0.00045 0.00022 0.00022 0.00028 -0.00004 0.00005 -0.00061 -0.00063 -0.00061 0.00007 0.00013 0.00018 0.00016 0.00017 0.00001 0.00005 -0.00049 -0.00054 -0.00055 -0.00060 -0.00065 -0.00066 0.00004 -0.00008 0.00013 0.00001 0.00004 0.00011 -0.00006 0.00001 0.00008 0.00001 -0.00007 0.00012 0.00026 0.00041 -0.00009 0.00006 0.00003 -0.00001 0.00014 0.00010 -0.00010 -0.00012 -0.00015 -0.00014 -0.00016 -0.00019 -0.00016 -0.00018 -0.00020 -0.00015 -0.00001 0.00000 -0.00007 0.00008 0.00009 -0.00014 0.00001 0.00002 0.00034 0.00021 0.00028 0.00034 0.00022 0.00029 0.00035 0.00023 0.00030 -0.00010 -0.00007 -0.00009 -0.00004 -0.00001 -0.00003 -0.00004 -0.00002 -0.00003 0.00004 -0.00016 -0.00009 -0.00028 -0.00009 -0.00005 0.00013 0.00017 -0.00033 -0.00033 -0.00037 -0.00023 -0.00023 -0.00027 -0.00019 -0.00012 -0.00018 -0.00013 -0.00005 -0.00011 0.00152 0.00145 0.00156 0.00156 0.00149 0.00160 2.80334 2.82320 2.80025 2.68998 2.80428 2.66629 2.80598 2.65492 2.35667 2.36127 2.37000 2.43290 2.76482 2.65306 2.69026 2.52090 2.67182 2.59676 1.94427 1.92715 2.60817 1.92261 1.92835 2.91983 2.90305 2.08081 2.92462 2.07932 2.08702 2.91145 2.08649 2.07927 2.08344 2.66037 2.05036 2.76203 2.84117 2.85093 2.84505 2.08053 2.07860 2.09078 2.08051 2.07912 2.08934 2.08088 2.07826 2.08988 1.92171 2.00488 2.02228 2.04563 2.12234 2.29461 1.86227 1.85148 1.96997 2.09637 2.10760 2.08683 2.07826 2.11803 1.88412 1.83915 1.92111 1.82818 1.95716 2.02507 1.86265 1.93808 1.90165 1.82574 1.95403 1.97785 1.92770 1.83686 1.83730 1.99648 1.90675 1.95114 1.85553 1.84693 1.89718 1.99879 1.93239 1.92723 1.90941 1.83927 1.92910 1.91324 1.93760 1.93267 2.17622 1.84640 2.25993 1.94211 2.14210 2.19791 1.92237 2.19682 2.16389 2.12313 1.92603 2.23339 2.13640 1.92715 2.21948 2.14240 1.92818 2.21212 1.94394 1.92073 1.87475 1.93250 1.89028 1.89998 1.93718 1.91553 1.90653 1.93166 1.88280 1.88907 2.14948 2.11708 2.01663 1.94041 1.92140 1.87905 1.93292 1.88425 1.90430 1.83823 -0.32503 -2.38881 0.00970 2.14195 -2.07115 1.42549 -2.91155 -0.71586 0.13499 -2.97139 2.70895 -1.59440 0.59596 0.03166 -3.09189 1.71469 -2.51279 -0.42404 0.08338 -3.02672 1.08231 -3.13263 -0.93068 -2.16831 -0.10007 2.10188 -0.06545 3.04087 -3.12182 -0.01550 -3.02916 0.15925 0.01552 -3.07925 -0.00855 3.08440 -0.00162 -3.12820 3.11606 0.01845 -0.50708 2.67849 0.00915 -3.13544 3.13833 -0.00625 -2.77390 1.45399 -0.69462 1.55572 -0.49957 -2.64819 -0.65477 -2.71006 1.42451 -1.47679 2.68738 0.50872 0.50872 -1.61029 2.49424 2.67653 0.55752 -1.62114 -1.69627 2.55410 0.36140 0.30671 -1.72611 2.36439 2.43983 0.40701 -1.78568 2.97653 0.96774 -1.17301 -1.26890 3.00550 0.86475 0.92649 -1.08229 3.06014 0.01097 3.13789 3.11499 -0.04128 -3.13096 0.01356 0.02763 -3.11103 -0.58587 -2.73593 1.48135 2.59374 0.44369 -1.62222 -0.57027 -2.71103 1.50360 2.59043 0.44967 -1.61888 -0.65166 -2.80030 1.40888 2.52299 0.37435 -1.69966 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.002444 0.000571 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.006759e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 19 20 21 22 23 24 24 24 25 25 25 27 27 27 15 16 13 21 14 22 17 23 21 22 23 26 15 18 19 19 20 18 35 36 26 46 47 14 15 28 16 29 30 17 31 32 33 20 34 26 24 25 27 37 38 39 40 41 42 43 44 45 1.4835 1.494 1.4818 1.4235 1.4839 1.4109 1.4849 1.4049 1.2471 1.2495 1.2542 1.2874 1.463 1.4039 1.4236 1.334 1.4139 1.3741 1.0289 1.0198 1.3802 1.0174 1.0204 1.5451 1.5363 1.1011 1.5477 1.1003 1.1044 1.5407 1.1041 1.1003 1.1025 1.4078 1.085 1.4616 1.5035 1.5086 1.5055 1.101 1.1 1.1064 1.101 1.1002 1.1056 1.1012 1.0998 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 15 13 14 17 15 15 18 19 18 18 35 26 26 46 2 2 2 14 14 15 3 3 3 13 13 16 1 1 1 9 9 13 1 1 1 14 14 17 4 4 4 16 16 32 9 9 11 9 9 10 10 10 18 2 2 5 3 3 6 4 4 7 21 21 21 37 37 38 22 22 22 40 40 41 8 8 12 23 23 23 43 43 44 1 2 3 4 9 9 9 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 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 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 16 21 22 23 18 19 19 20 35 36 36 46 47 47 14 15 28 15 28 28 13 16 29 16 29 29 9 13 30 13 30 30 14 17 31 17 31 31 16 32 33 32 33 33 11 20 20 10 34 34 18 26 26 5 24 24 6 25 25 7 27 27 37 38 39 38 39 39 40 41 42 41 42 42 12 20 20 43 44 45 44 45 45 110.1076 114.8722 115.8676 117.2043 121.6008 131.4727 106.7002 106.0829 112.8671 120.1244 120.7594 119.5642 119.0802 121.3516 107.9474 105.3746 110.0746 104.7486 112.1407 116.0245 106.7217 111.0422 108.9595 104.6087 111.9569 113.3208 110.4565 105.2414 105.2638 114.3921 109.2479 111.7917 106.3135 105.8139 108.7052 114.5258 110.7138 110.425 109.4053 105.3823 110.5271 109.6201 111.0153 110.7342 124.6892 105.7903 129.4842 111.2744 122.729 125.936 110.144 125.8711 123.9792 121.6486 110.3543 127.9613 122.4052 110.4202 127.1653 122.7512 110.4755 126.7454 111.3812 110.0487 107.414 110.7234 108.3065 108.86 110.9951 109.7523 109.2339 110.6777 107.8753 108.2343 123.1532 121.3005 115.546 111.1764 110.088 107.6639 110.7459 107.9572 109.1125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 15 15 15 21 21 21 13 13 22 22 22 14 14 23 23 23 17 17 18 18 18 19 19 19 15 15 19 19 15 15 18 18 20 20 19 19 35 35 36 36 46 46 47 47 2 2 2 15 15 15 28 28 28 2 2 2 14 14 14 28 28 28 3 3 3 13 13 13 29 29 29 1 1 1 14 14 14 31 31 31 9 9 11 11 10 10 18 18 2 2 2 5 5 5 3 3 3 6 6 6 4 4 4 7 7 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 15 15 15 16 16 16 13 13 13 21 21 14 14 14 22 22 17 17 17 23 23 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 20 20 18 18 18 18 26 26 26 26 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 26 26 26 26 24 24 24 24 24 24 25 25 25 25 25 25 27 27 27 27 27 9 13 30 14 17 31 14 15 28 5 24 13 16 29 6 25 16 32 33 7 27 1 13 30 1 13 30 11 20 11 20 10 34 10 34 9 34 18 26 9 20 9 20 8 20 8 20 3 16 29 3 16 29 3 16 29 1 9 30 1 9 30 1 9 30 1 17 31 1 17 31 1 17 31 4 32 33 4 32 33 4 32 33 10 26 10 26 8 12 8 12 37 38 39 37 38 39 40 41 42 40 41 42 43 44 45 43 44 105.3112 -18.6395 -136.8812 0.5788 122.7482 -118.6425 81.662 -166.8322 -41.0321 7.7372 -170.2505 155.2466 -91.316 34.1808 1.8103 -177.1598 98.2346 -143.9811 -24.3055 4.7764 -173.4211 62.04 -179.4555 -53.2923 -124.2006 -5.6962 120.467 -3.7528 174.2331 -178.8748 -0.8888 -173.5602 9.1184 0.8928 -176.4287 -0.4944 176.7225 -0.0888 -179.2395 178.5218 1.0332 -29.0483 153.463 0.5221 -179.6466 179.8048 -0.364 -158.9272 83.3147 -39.7906 89.144 -28.6141 -151.7193 -37.5067 -155.2648 81.6299 -84.6053 153.9758 29.1477 29.1515 -92.2674 142.9045 153.3618 31.9429 -92.8852 -97.2086 146.3268 20.6907 17.5536 -98.911 135.4529 139.7715 23.3069 -102.3292 170.548 55.4516 -67.2038 -72.7002 172.2034 49.548 53.0866 -62.0098 175.3348 0.6266 179.7967 178.4809 -2.349 -179.3856 0.7797 1.5759 -178.2588 -33.5491 -156.7381 84.8961 148.6237 25.4347 -92.9311 -32.6629 -155.324 86.1601 148.4282 25.7671 -92.7488 -37.4245 -160.5283 80.6332 144.4674 21.3635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.1824999999998 AuxInfo=1/0/N:27,25,24,17,19,23,22,21,16,20,14,13,18,26,15,11,12,10,9,7,6,5,8,4,3,2,1/CRV:5.3,6.3,7.3,8.3,10.3,13.3,14.3,18.2,20.1,21.1,22.1,23.1/rA:47OOOOO1O1O1O1NN2NNCCCCCC3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s2;s3s13;s1s9s13;s1s14;s4s16;s9s11;s9s10;s10s18;s2s5;s3s6;s4s7;s21;s22;s8s12s20;s23;s13;s14;s15;s16;s17;s17;s19;s11;s11;s24;s24;s24;s25;s25;s25;s27;s27;s27;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.154023 0.000000 3.291684 3.563451 0.000000 3.632224 4.652866 3.890292 0.000000 5.041149 2.263587 3.842891 5.889445 0.000000 4.858173 4.766055 2.265310 3.419434 4.641152 0.000000 4.524041 3.846417 4.222581 2.260925 4.609677 3.450367 0.000000 6.208286 7.366420 7.565624 9.768644 8.425100 9.817914 10.459190 0.000000 2.346531 3.575196 3.539026 5.697859 4.879901 5.723922 6.253957 4.260382 0.000000 4.168701 5.645592 4.344188 7.105946 6.433119 6.524945 7.967605 3.661790 2.286332 0.000000 3.940118 4.865211 5.985723 7.551495 6.376920 8.110741 8.005952 2.897702 2.495174 3.670166 0.000000 6.668095 8.116054 7.273735 9.884410 8.893036 9.450633 10.798923 2.271677 4.679335 2.940425 4.485498 0.000000 2.410610 1.443539 2.373240 4.382386 2.702764 4.087951 4.168902 6.579527 2.486824 4.354916 4.384613 7.009261 0.000000 2.418808 2.427995 1.452110 3.087258 3.373344 2.727537 3.185984 7.595520 3.341442 4.842956 5.529837 7.714607 1.542357 0.000000 1.435639 2.362758 3.243659 4.654593 4.132306 5.139787 4.985050 5.488283 1.470798 3.692779 3.113327 6.128689 1.554107 2.461090 0.000000 1.457307 3.257876 2.426891 2.411413 4.774724 3.522340 3.463524 7.398776 3.291943 4.792279 5.287531 7.557156 2.463558 1.542278 2.397136 0.000000 2.362303 3.736510 3.692934 1.448326 5.409704 4.048490 2.696047 8.569030 4.590511 6.249098 6.216727 8.912601 3.497073 2.577949 3.443566 1.535174 0.000000 3.415657 4.603646 4.921896 6.965200 5.904585 7.130184 7.550987 2.908710 1.414936 2.312308 1.395515 3.766170 3.743813 4.739225 2.587018 4.580853 5.764630 0.000000 3.054958 4.472331 3.119420 5.868965 5.350759 5.336132 6.641934 4.546552 1.442151 1.329141 3.634169 4.227842 3.118134 3.515257 2.595338 3.539216 5.027483 2.280535 0.000000 4.344229 5.719306 5.274306 7.707619 6.730568 7.515236 8.469303 2.358664 2.256231 1.408574 2.530312 2.445614 4.652636 5.455491 3.690343 5.317590 6.644705 1.411219 2.198671 0.000000 4.499629 1.400814 4.105317 5.425541 1.202545 4.936425 4.097589 8.305057 4.688951 6.565320 5.951854 9.006939 2.437217 3.216816 3.663080 4.375604 4.778825 5.679124 5.428787 6.703511 0.000000 4.481321 4.585265 1.391117 3.995401 4.441130 1.205540 4.250560 8.847595 4.913110 5.460094 7.373357 8.357010 3.611293 2.446528 4.597015 3.335517 4.288548 6.281497 4.339538 6.524216 4.858521 0.000000 4.519824 4.603995 4.116375 1.389817 5.430836 3.079816 1.209597 10.595243 6.388689 7.881543 8.291292 10.743337 4.590992 3.310892 5.249617 3.258332 2.430388 7.717677 6.584119 8.508656 5.031128 3.961595 0.000000 5.352456 2.330017 5.430245 5.951318 2.450249 5.976043 4.303678 9.259208 5.824996 7.857605 6.712853 10.193112 3.687336 4.359803 4.648645 5.290305 5.311610 6.695739 6.730241 7.852031 1.481436 6.102300 5.419547 0.000000 5.480105 5.716648 2.328728 5.345003 5.296438 2.444506 5.722989 8.914678 5.419821 5.360109 7.896400 8.077654 4.593325 3.701579 5.476536 4.509100 5.623422 6.659652 4.503259 6.597391 5.921784 1.483183 5.385703 7.265826 0.000000 5.705484 7.038270 6.706916 9.123809 7.992454 8.946169 9.914881 1.233504 3.674515 2.556260 3.114593 1.384551 6.056785 6.918389 5.059559 6.747451 8.031971 2.543365 3.615651 1.465835 7.979223 7.923113 9.959278 9.074316 7.876904 0.000000 5.756240 5.941596 4.827208 2.336516 6.445931 3.163963 2.444946 11.738182 7.539118 8.776687 9.588419 11.672772 5.805205 4.392782 6.531572 4.383785 3.694853 8.902544 7.519077 9.557717 6.228306 4.251816 1.481077 6.649456 5.491019 11.008621 0.000000 3.320455 2.108099 2.424822 5.279551 2.383902 4.282014 4.964968 6.382381 2.611379 4.078240 4.538406 6.663967 1.114450 2.223956 2.266174 3.358499 4.527778 3.756073 2.971319 4.457041 2.586049 3.601061 5.389589 4.011131 4.291089 5.803325 6.473950 0.000000 3.279550 2.524499 2.114180 2.828017 3.133951 2.362167 2.259195 8.633879 4.388174 5.934871 6.449895 8.805148 2.227943 1.116394 3.358429 2.244854 2.668863 5.761420 4.611283 6.535950 2.948621 2.554171 2.584530 3.906915 3.975294 7.993450 3.669783 2.849582 0.000000 2.035502 2.411719 4.286240 5.201757 4.421824 6.051418 5.343744 5.464500 2.149727 4.421661 2.729456 6.499791 2.253554 3.324473 1.116950 3.183763 3.860997 2.747151 3.508798 4.079779 3.724136 5.610350 5.756469 4.415961 6.549905 5.285181 7.138802 2.960016 4.032088 0.000000 2.064208 4.264276 2.451814 2.667197 5.568454 3.487641 4.179452 7.441669 3.554229 4.535626 5.677532 7.298096 3.252607 2.216577 3.081308 1.112001 2.210296 4.796318 3.393163 5.264855 5.327147 3.171344 3.687049 6.335814 4.121427 6.660084 4.517059 3.941753 2.963158 3.983976 0.000000 2.599863 4.589533 4.540098 2.017456 6.424244 4.970122 3.626023 8.602493 4.934056 6.498152 6.303094 8.984159 4.321843 3.536740 3.906583 2.196609 1.106755 5.948060 5.393569 6.805000 5.735483 5.162007 3.224834 6.191716 6.402279 8.111208 4.322102 5.364933 3.760211 4.205455 2.559113 0.000000 2.701692 3.192716 4.149229 2.114372 4.977517 4.495468 2.330358 8.770375 4.815228 6.735151 6.198638 9.345732 3.393803 2.800381 3.462107 2.211470 1.106683 5.932965 5.491459 6.978743 4.166630 4.804066 2.558136 4.452038 6.210535 8.351557 4.000149 4.476009 2.657979 3.618441 3.143194 1.813503 0.000000 3.099036 4.414990 2.217408 5.251034 5.086880 4.359103 6.052664 5.614821 2.205805 2.169487 4.612375 5.103274 2.974778 2.936709 2.881327 3.105348 4.638522 3.308466 1.083421 3.259365 5.270601 3.322509 5.896834 6.630455 3.458052 4.638115 6.698500 2.834578 3.987576 3.950680 2.809411 5.117055 5.203006 0.000000 4.918654 5.848842 6.882929 8.545140 7.248860 9.052669 9.040655 2.148388 3.355372 4.023884 1.034959 4.100127 5.365453 6.519456 4.130620 6.268897 7.212569 2.031077 4.292583 2.682188 6.873301 8.260833 9.313848 7.613794 8.677614 2.734012 10.597609 5.420198 7.458056 3.755121 6.585527 7.244386 7.215010 5.336655 0.000000 4.041314 4.329998 6.036877 7.520167 5.833864 8.081681 7.699927 3.675035 2.793526 4.343674 1.010833 5.334152 4.126142 5.425678 3.027938 5.345790 6.164304 2.061653 4.100275 3.321910 5.326432 7.423080 8.125884 5.955836 8.054439 3.962471 9.483303 4.295434 6.229576 2.382667 5.912854 6.348014 5.971315 4.981071 1.699028 0.000000 5.099604 2.399607 5.839071 5.993329 3.298059 6.556513 4.556963 8.947463 5.696568 7.866441 6.255119 10.074184 3.841539 4.620378 4.448558 5.267612 5.161891 6.436602 6.776829 7.701917 2.163426 6.656484 5.640081 1.102617 7.868229 8.873276 6.983740 4.345160 4.308218 3.976111 6.361890 5.897544 4.211298 6.805819 7.141711 5.450322 0.000000 6.327239 3.220675 6.226429 7.019285 2.748738 6.772115 5.288055 9.690995 6.534042 8.481808 7.259698 10.680893 4.501317 5.288233 5.485373 6.313643 6.405603 7.298963 7.429650 8.422849 2.143370 6.858893 6.422144 1.101750 7.915594 9.566278 7.581410 4.613825 4.848209 5.209424 7.335857 7.288428 5.553600 7.371705 8.087362 6.435607 1.788645 0.000000 5.681350 2.912329 5.588982 5.575114 2.954228 5.712900 3.655391 10.149469 6.486861 8.505674 7.559659 10.987514 4.185127 4.486311 5.218800 5.378864 5.161149 7.476161 7.301123 8.614025 2.134008 6.056075 4.840544 1.107125 7.312473 9.900629 5.977637 4.615177 3.788113 5.081274 6.409091 6.071342 4.266643 7.067649 8.502039 6.856068 1.769603 1.779056 0.000000 5.273399 5.685798 2.368975 5.842147 5.360636 3.317850 6.327441 7.983034 4.795389 4.421158 7.216925 7.043620 4.418544 3.819250 5.125936 4.561760 5.874803 5.916758 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-9707.4001 -2411.5556 -2444.8877 -967.6265 -210.2470 -870.0801 -272.8661 -554.8999 -265.2252 -2025.4100 -1698.9604 -683.9211 50.7062 -125.6591 -146.7056 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.1824999999998 AuxInfo=1/0/N:27,25,24,17,19,23,22,21,16,20,14,13,18,26,15,11,12,10,9,7,6,5,8,4,3,2,1/CRV:5.3,6.3,7.3,8.3,10.3,13.3,14.3,18.2,20.1,21.1,22.1,23.1/rA:47OOOOO1O1O1O1NN2NNCCCCCC3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s2;s3s13;s1s9s13;s1s14;s4s16;s9s11;s9s10;s10s18;s2s5;s3s6;s4s7;s21;s22;s8s12s20;s23;s13;s14;s15;s16;s17;s17;s19;s11;s11;s24;s24;s24;s25;s25;s25;s27;s27;s27;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.013930 0.000000 3.274620 3.693868 0.000000 3.736107 4.332622 4.110055 0.000000 4.959170 2.333352 3.949618 5.350126 0.000000 4.762171 4.941102 2.332741 3.423356 4.746478 0.000000 4.665690 3.539495 4.506873 2.335175 3.845817 3.851331 0.000000 5.683753 7.726340 7.104504 9.208835 9.271170 9.178169 10.277615 0.000000 2.420350 3.695412 3.277928 5.796373 5.060100 5.512544 6.323993 4.267317 0.000000 4.581782 5.669543 4.308387 7.682220 6.442469 6.564099 8.231823 3.714643 2.276930 0.000000 3.044498 5.202258 5.360791 6.699421 7.100096 7.326505 7.663624 2.881402 2.460735 3.655924 0.000000 6.631964 8.253204 6.963561 9.956515 9.272601 9.087418 10.836618 2.346472 4.620361 2.887010 4.464263 0.000000 2.399779 1.481830 2.430814 4.333403 2.720637 4.183463 4.097781 6.755398 2.521288 4.365795 4.478135 7.051819 0.000000 2.434381 2.448306 1.483947 3.151914 3.247628 2.742615 3.335813 7.323159 3.253562 4.943111 5.084215 7.585835 1.545102 0.000000 1.483455 2.400627 3.122242 4.746063 4.185848 5.076301 5.081460 5.397422 1.463017 3.705352 2.955920 6.043311 1.536255 2.440490 0.000000 1.493983 3.075815 2.499326 2.469543 4.557073 3.402839 3.584124 6.872751 3.339874 5.268911 4.435608 7.547213 2.447216 1.547666 2.440584 0.000000 2.420773 3.352302 3.809526 1.484868 4.928310 4.014850 2.776718 8.024629 4.663195 6.733885 5.375704 8.937316 3.389659 2.597786 3.499563 1.540666 0.000000 3.030851 4.857122 4.478849 6.648476 6.415446 6.633635 7.448943 2.918227 1.403938 2.313417 1.374140 3.729038 3.841858 4.487662 2.502804 4.209682 5.437031 0.000000 3.645257 4.405894 3.182767 6.572385 5.148760 5.504477 6.948051 4.580187 1.423635 1.333994 3.598798 4.176879 3.060808 3.689530 2.631707 4.196641 5.643029 2.268586 0.000000 4.291629 5.898932 4.970542 7.731224 7.120013 7.187585 8.510788 2.397710 2.242472 1.413854 2.516038 2.404371 4.733755 5.339682 3.642537 5.277145 6.634271 1.407822 2.196250 0.000000 4.351992 1.423480 4.222336 4.850395 1.247108 5.077006 3.370439 8.985028 4.854571 6.580589 6.572430 9.299328 2.448772 3.132797 3.711709 4.107113 4.226389 6.111087 5.281521 7.019806 0.000000 4.396755 4.767730 1.410925 4.135254 4.626745 1.249544 4.607599 8.222171 4.638059 5.420947 6.605479 7.950923 3.699449 2.453523 4.482803 3.291305 4.331191 5.753615 4.426231 6.146684 5.048604 0.000000 4.632661 4.303715 4.401976 1.404895 4.778210 3.346029 1.254155 10.210497 6.461622 8.306798 7.674796 10.794930 4.537735 3.420827 5.335160 3.340267 2.466968 7.494545 7.092527 8.533808 4.392672 4.267520 0.000000 5.222200 2.403243 5.567685 5.224572 2.474366 6.109949 3.412583 10.043453 6.076093 7.940388 7.469313 10.565729 3.759388 4.325860 4.792011 5.001846 4.671930 7.220564 6.664812 8.246738 1.503485 6.293342 4.608910 0.000000 5.476816 5.996752 2.398337 5.565233 5.655027 2.472850 6.088227 8.316442 5.186624 5.325773 7.191607 7.657211 4.771172 3.772757 5.416496 4.572403 5.747755 6.175141 4.601699 6.232637 6.251699 1.508635 5.729344 7.587699 0.000000 5.480997 7.282139 6.336277 8.946443 8.567753 8.483073 9.877467 1.287448 3.655664 2.560669 3.102514 1.380179 6.169376 6.740058 4.986443 6.532250 7.836587 2.533429 3.612554 1.461598 8.438330 7.434223 9.842855 9.620758 7.393816 0.000000 5.911978 5.703207 5.167359 2.391682 5.814539 3.449082 2.469575 11.324238 7.647269 9.311958 8.921651 11.783699 5.802082 4.520083 6.649849 4.506142 3.774662 8.680207 8.136444 9.623297 5.641029 4.618292 1.505539 5.851710 5.910876 10.911204 0.000000 3.371110 2.128004 2.541330 5.232786 2.418219 4.429062 4.772068 6.920855 2.720298 4.060163 4.980031 6.878241 1.101118 2.209573 2.248763 3.403288 4.429284 4.103778 2.750445 4.714486 2.601262 3.771133 5.282705 4.064189 4.596507 6.168627 6.431715 0.000000 3.326123 2.577044 2.115145 2.841588 2.830216 2.405800 2.450085 8.418430 4.306040 5.945592 6.120754 8.647447 2.206684 1.100331 3.380862 2.225830 2.695044 5.566340 4.663353 6.415846 2.795300 2.558468 2.666955 3.845438 3.999464 7.828034 3.715397 2.720804 0.000000 2.069536 2.450561 4.184401 5.335991 4.476981 6.060916 5.490810 5.442807 2.103670 4.243141 2.867713 6.332025 2.199886 3.346989 1.104406 3.243392 3.962382 2.755762 3.320433 3.978241 3.796400 5.538790 5.887878 4.642728 6.499909 5.194964 7.296614 2.834547 4.141687 0.000000 2.123466 4.135198 2.532688 2.672923 5.414830 3.183775 4.260987 6.782380 3.672141 5.289710 4.627669 7.382797 3.304859 2.196177 3.160919 1.104130 2.186333 4.368000 4.377392 5.284481 5.108430 3.029564 3.723551 6.051893 4.143388 6.437094 4.603950 4.114164 2.857992 4.060175 0.000000 2.611579 4.158069 4.625478 2.069359 5.946457 4.877416 3.700377 7.869994 5.016419 7.097544 5.215239 9.027359 4.194729 3.530426 3.938332 2.173185 1.100298 5.529906 6.135626 6.786947 5.160339 5.158382 3.268415 5.492305 6.492583 7.851881 4.429311 5.271926 3.769061 4.271339 2.531258 0.000000 2.733043 2.686980 4.215734 2.137392 4.360748 4.547560 2.370912 8.378929 4.834042 7.007931 5.611692 9.311844 3.191722 2.794626 3.476890 2.192595 1.102509 5.690062 5.842847 6.937446 3.472337 4.862595 2.568001 3.692056 6.321190 8.187957 4.045712 4.223981 2.717092 3.705593 3.105046 1.812492 0.000000 4.035571 4.216516 2.682752 6.441565 4.475457 4.937837 6.568698 5.647602 2.207774 2.157702 4.585983 5.036555 2.843808 3.374395 2.989040 4.253661 5.680244 3.304145 1.085008 3.252920 4.835952 3.834082 6.769798 6.300270 3.954773 4.628858 7.729570 2.237294 4.194073 3.765736 4.474307 6.338950 5.831613 0.000000 4.020758 6.217872 6.244307 7.599360 8.095163 8.207165 8.663673 2.123387 3.322578 4.016705 1.028871 4.101379 5.485325 6.068272 3.973056 5.378546 6.298704 2.011376 4.264252 2.672795 7.582096 7.447502 8.631274 8.464586 7.918723 2.729527 9.847878 5.930259 7.118443 3.845581 5.463285 6.043680 6.575826 5.313733 0.000000 2.422139 4.841002 5.208664 5.931027 6.902652 6.967283 7.003021 3.789008 2.745795 4.370125 1.019793 5.407183 4.269927 4.722589 2.761895 3.836553 4.579943 2.082029 4.064738 3.377607 6.255789 6.398994 6.965896 7.036484 7.158241 4.055803 8.227056 4.971740 5.698324 2.664470 4.071027 4.304935 4.838026 4.935834 1.780950 0.000000 5.118723 2.512274 6.069252 5.555788 3.298273 6.825278 4.032720 9.736938 6.028814 7.992732 7.105854 10.455893 3.985870 4.747964 4.701029 5.175232 4.774680 7.025267 6.783303 8.130989 2.163222 6.941258 5.151668 1.100965 8.247680 9.433127 6.500913 4.406139 4.465230 4.311191 6.269989 5.425366 3.721499 6.581861 8.061080 6.649947 0.000000 6.248550 3.320635 6.285770 6.158335 2.685103 6.747189 4.150374 10.875896 6.889847 8.601424 8.395363 11.268375 4.572158 5.172349 5.696049 6.001844 5.719395 8.070320 7.335993 9.011209 2.145750 6.935980 5.389311 1.099952 8.150012 10.393087 6.489685 4.663820 4.615761 5.536392 7.026854 6.568713 4.760426 6.874313 9.380683 8.026601 1.810818 0.000000 5.279548 2.841222 5.602811 4.533271 2.992730 5.754076 2.544523 10.488898 6.496340 8.448447 7.820196 11.083610 4.110257 4.296308 5.144660 4.820390 4.215877 7.636183 7.146143 8.722185 2.116656 6.146682 3.773718 1.106396 7.533086 10.102301 4.958633 4.577121 3.638407 5.114655 5.815522 5.036748 3.243758 6.777743 8.828370 7.273546 1.789259 1.794659 0.000000 5.253687 6.138159 2.500867 5.990442 6.062374 3.294974 6.703470 7.386687 4.634996 4.467090 6.537088 6.631066 4.770217 3.965961 5.137011 4.605357 5.951851 5.465336 3.941647 5.362448 6.583352 2.162935 6.353513 7.980248 1.100960 6.435273 6.685063 4.579708 4.461686 6.220962 4.104350 6.588352 6.567159 3.449867 7.177060 6.616416 8.530240 8.597573 8.018724 0.000000 6.209045 6.884180 3.307382 5.815487 6.536998 2.674244 6.510515 9.047585 6.133154 6.253008 7.983449 8.398211 5.720886 4.565220 6.331853 5.182809 6.221410 7.038501 5.610494 7.090776 7.114927 2.146707 5.981608 8.375999 1.100219 8.168439 5.901906 5.633397 4.681167 7.426623 4.599085 6.904255 6.891875 5.025929 8.673563 7.895667 9.067397 8.941451 8.209222 1.810536 0.000000 6.114743 6.162567 2.871783 6.253145 5.422274 3.014295 6.402816 8.836170 5.580113 5.546609 7.776141 7.979745 4.992082 4.200737 5.823393 5.264446 6.418700 6.661523 4.808541 6.627148 6.211107 2.144150 6.215694 7.576412 1.105639 7.820040 6.390295 4.590886 4.304867 6.856272 5.008437 7.257169 6.849062 3.973338 8.521009 7.813503 8.311162 8.004085 7.606577 1.783765 1.787226 0.000000 6.226781 6.433412 5.797339 2.524872 6.796381 4.086098 3.284134 11.551344 8.130687 9.817452 9.165851 12.136881 6.498665 5.174084 7.157572 4.857126 3.996214 9.041179 8.705985 10.014960 6.529244 5.231531 2.162632 6.692559 6.466489 11.228139 1.101166 7.218211 4.519027 7.793918 4.800127 4.398670 4.424246 8.397109 10.039786 8.408573 7.234159 7.395251 5.768304 7.172927 6.345213 7.071446 0.000000 6.748696 6.114517 5.924399 3.316852 5.946961 4.185542 2.660667 12.243875 8.430650 10.108052 9.786797 12.669447 6.389421 5.233598 7.370160 5.388529 4.591977 9.527730 8.885637 10.477642 5.815223 5.367001 2.147902 5.831249 6.627817 11.805122 1.099759 6.945091 4.297603 7.949205 5.601765 5.281186 4.649625 8.404747 10.739778 9.096725 6.553856 6.318216 4.868570 7.477325 6.625476 6.968373 1.811071 0.000000 5.959669 5.851827 4.640180 2.798569 5.740203 2.613157 3.018504 11.115982 7.438013 8.890804 8.893981 11.376263 5.701044 4.301777 6.607195 4.480798 4.119319 8.506602 7.753849 9.318362 5.777543 3.848820 2.121347 6.233198 5.011943 10.606139 1.105911 6.204385 3.530579 7.381842 4.420940 4.851500 4.522313 7.271078 9.807173 8.288844 6.963922 6.834517 5.461888 5.857758 4.910376 5.476038 1.785081 1.796931 0.000000 7.505890 9.216865 7.943442 10.844674 10.279877 10.029809 11.798230 2.593449 5.580668 3.903900 5.145533 1.017411 8.040182 8.564521 6.979652 8.455333 9.817203 4.588805 5.192705 3.341935 10.285871 8.898624 11.729263 11.529462 8.559303 2.079830 12.709325 7.886667 9.633874 7.215942 8.252181 9.841924 10.212160 6.051107 4.616167 6.091229 11.382418 12.238286 12.050206 7.509511 9.250862 8.897376 13.023572 13.614836 12.304504 0.000000 6.718890 8.096277 6.583170 9.895172 8.871603 8.699503 10.650125 3.246092 4.553991 2.476493 4.927417 1.020433 6.828654 7.342348 6.013354 7.496754 8.953459 3.949921 3.809576 2.542543 9.029550 7.512117 10.635666 10.365915 7.093272 2.077311 11.573309 6.517742 8.360986 6.402075 7.336823 9.161314 9.314937 4.512153 4.750637 5.837046 10.349835 11.008089 10.901955 6.070577 7.854800 7.309871 11.992170 12.425096 11.096076 1.776721 0.000000 0.3136944 0.1067531 0.1005548 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= 290 290 292 293 293 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 20503 NPrTT= 105738 LenC2= 17036 LenP2D= 52141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 1.67D-03 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 292 292 294 294 294 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1402.14113848305 -1401.76055733341 0.380581149638 -1402.47253371268 -0.711976379268 -1402.55302352048 -0.080489807803 -1402.66866509752 -0.115641577037 -1402.71041292443 -0.041747826907 -1402.71437407209 -0.003961147662 -1402.71478244477 -0.000408372682 -1402.71484784737 -0.000065402602 -1402.71501072226 -0.000162874893 -1402.71500910044 0.000001621830 -1402.71501268574 -0.000003585307 -1402.71501497618 -0.000002290435 -1402.71501524038 -0.000000264202 -1402.71501524398 -0.000000003601 -1402.71501524462 -0.000000000640 -1402.71501524476 -0.000000000142 -1402.71501524482 -0.000000000062 -1402.71501524 18 1.397808480479e+03 -8.647604561231e+03 3.165661741103e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 402653184 MDV= 402455571 LenX= 402455571 LenY= 402359030 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.35769935e+00 5.73012439e-01 4.29461077e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000503376 -0.011618769 0.009431316 0.000447673 -0.009504458 0.020157486 -0.014329971 0.001960099 -0.009568041 0.010464556 -0.014256026 -0.011716652 0.001517359 0.047032470 -0.053913257 0.063030993 0.005678731 0.019956867 -0.012635069 0.054590795 0.039333854 -0.043146564 -0.001916152 0.057337354 -0.017585743 -0.003542240 -0.006865623 -0.000308614 -0.002254823 -0.005578176 -0.005716368 0.003564057 -0.008744710 0.010741056 0.001952499 -0.002342291 -0.004406294 -0.003023769 0.004768876 0.002698410 0.003909743 -0.001176023 -0.015452463 -0.000589371 -0.010162362 0.005523178 -0.008865718 0.009921524 -0.002604104 -0.010685435 0.002647681 0.002371818 0.000745621 0.001044878 -0.003490233 0.002486731 0.015734409 0.005035374 -0.000433575 -0.001157231 -0.002690270 -0.038090077 0.041444809 -0.050075395 -0.005603440 -0.015744662 0.014016869 -0.041239826 -0.028670793 0.006538457 0.011257850 0.020750115 -0.003883247 0.004251419 -0.023566231 0.030387514 -0.000207001 -0.045920612 0.020001802 0.005083283 -0.012460334 0.003683103 -0.007248137 0.002498401 -0.008530280 -0.005189342 -0.002003447 -0.002294246 0.007086838 -0.011108214 0.007097578 0.005120024 0.002498425 -0.006088783 0.004152313 -0.000584349 -0.002880446 0.000633143 -0.002819002 0.000299176 0.001162460 -0.001947490 0.004091495 -0.003514468 -0.005668857 0.006248117 0.005357779 0.010440679 -0.000941879 -0.000877235 -0.004229522 0.000776434 0.001437360 -0.001946971 -0.000266456 0.000369775 -0.002376930 0.002533362 -0.000296281 0.004189643 0.002918593 0.000109645 0.000496201 0.002425204 0.000204786 0.000878163 -0.003142960 -0.000731214 0.002316759 -0.000136048 0.002099555 0.001833366 -0.001544821 -0.000703680 0.004642654 -0.011151863 -0.001673179 0.003003307 0.010957373 0.001817242 -0.005054988 0.063030993 0.016238813 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1402.75274141413 -1402.75275391055 -0.000012496421 -1402.75275362585 0.000000284700 -1402.75275395237 -0.000000326520 -1402.75275395684 -0.000000004468 -1402.75275395870 -0.000000001868 -1402.75275395877 -0.000000000067 -1402.75275395879 -0.000000000020 -1402.75275396 8 1.396626476710e+03 -8.646515235786e+03 3.165838533191e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 402653184 MDV= 402455571 LenX= 402455571 LenY= 402359030 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.832153 -18.829917 -18.820893 -18.802607 -18.787088 -18.782191 -18.777038 -18.716545 -14.065994 -14.011455 -14.001733 -13.995769 -10.056337 -10.050307 -10.046734 -10.026339 -10.003318 -9.995573 -9.990946 -9.988697 -9.982730 -9.972327 -9.956170 -9.925240 -9.915485 -9.914322 -9.911491 -1.036716 -1.030008 -1.022466 -0.987968 -0.957495 -0.953220 -0.946703 -0.942269 -0.920803 -0.845361 -0.819299 -0.807302 -0.764408 -0.738171 -0.712807 -0.694749 -0.691094 -0.675297 -0.650488 -0.611634 -0.593716 -0.584209 -0.547883 -0.542180 -0.534372 -0.524953 -0.520894 -0.503966 -0.491321 -0.476378 -0.464897 -0.460768 -0.456339 -0.453853 -0.445953 -0.444221 -0.439985 -0.433851 -0.431749 -0.423054 -0.419876 -0.414046 -0.407367 -0.401801 -0.399035 -0.396460 -0.386827 -0.380760 -0.374984 -0.372414 -0.368337 -0.364082 -0.353740 -0.342980 -0.341079 -0.339012 -0.335413 -0.333909 -0.328259 -0.320876 -0.312237 -0.288742 -0.287463 -0.280042 -0.274684 -0.256848 -0.253530 -0.249693 -0.245772 -0.240328 -0.227886 -0.211373 -0.194315 -0.172156 -0.071081 -0.067406 -0.059190 -0.033376 -0.025891 -0.004627 0.009565 0.052099 0.053676 0.063232 0.074214 0.082023 0.083552 0.085934 0.088923 0.092458 0.099981 0.105468 0.107387 0.113089 0.116342 0.118031 0.123029 0.126074 0.132209 0.134680 0.138601 0.144283 0.144756 0.148760 0.151950 0.153461 0.158297 0.161494 0.167546 0.168727 0.169120 0.179503 0.181991 0.191034 0.198404 0.206127 0.206422 0.215386 0.217710 0.227531 0.235097 0.240176 0.243634 0.245563 0.251041 0.259132 0.262356 0.263424 0.270565 0.276395 0.279486 0.281566 0.289108 0.294392 0.295584 0.298183 0.313280 0.317461 0.321893 0.334223 0.340902 0.346237 0.351959 0.357593 0.364180 0.371839 0.374229 0.377127 0.382846 0.384611 0.390327 0.400108 0.401037 0.409002 0.421815 0.427541 0.428447 0.436622 0.465560 0.467176 0.470578 0.472197 0.479000 0.483933 0.498530 0.503070 0.511205 0.520739 0.523640 0.537886 0.543214 0.546830 0.550515 0.558194 0.561316 0.568746 0.582901 0.602774 0.619082 0.628139 0.640113 0.646626 0.667361 0.674334 0.688073 0.692628 0.702981 0.723576 0.728005 0.748333 0.752625 0.758654 0.783638 0.792995 0.802685 0.812364 0.821182 0.828739 0.840195 0.849584 0.862456 0.867266 0.885616 0.887740 0.894408 0.905960 0.909860 0.927760 0.934396 0.944766 0.958853 0.965208 0.971489 0.977432 0.999856 1.010319 1.025069 1.027446 1.038073 1.053038 1.066893 1.068570 1.073190 1.080615 1.090346 1.091897 1.103536 1.118224 1.134270 1.138957 1.155690 1.165683 1.177624 1.193480 1.202310 1.210036 1.224502 1.253704 1.271676 1.288117 1.296818 1.342699 1.359051 1.367224 1.384991 1.424667 1.479334 1.564260 1.622020 1.646426 1.688401 1.692701 1.704618 1.778581 1.802173 1.843788 22.338511 22.349118 22.356030 22.368131 22.404885 22.477895 22.505911 22.564525 22.584618 22.590750 22.603252 22.605686 22.610765 22.625379 22.714726 31.460773 31.473859 31.515645 31.567738 41.481695 41.501004 41.502258 41.514677 41.519191 41.531366 41.540270 41.571954 29.115237 29.115246 29.115800 29.117013 29.116717 29.116793 29.116742 29.118522 22.044159 22.046321 22.045898 22.047050 15.957945 15.957729 15.958126 15.958993 15.956512 15.956611 15.957993 15.958091 15.955728 15.957402 15.955745 15.954685 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0.91660 0.11967 0.09619 0.02668 1.17471 0.81399 0.81660 0.22376 0.81270 0.70729 0.89827 0.06556 0.15255 0.02359 1.17472 0.81398 0.81934 0.21557 0.86974 0.78792 0.75435 0.04885 0.06568 0.12591 1.17414 0.81433 0.72559 0.73217 0.93765 0.95415 0.86456 0.20976 0.21650 0.14828 1.17415 0.81434 0.72696 0.72272 0.95635 0.94203 0.85321 0.21479 0.21614 0.13854 1.17454 0.81405 0.79093 0.21423 0.85078 0.82188 0.81762 0.15483 0.11230 0.05680 1.17415 0.81434 0.72643 0.72508 0.86868 0.95432 0.93077 0.14630 0.20933 0.21213 0.50581 0.19012 0.50647 0.16344 0.50969 0.18777 0.51314 0.21945 0.51288 0.24131 0.50570 0.23206 0.51227 0.22250 0.46851 0.16192 0.48756 0.17460 0.50459 0.24998 0.50438 0.24900 0.49583 0.21143 0.50329 0.23393 0.50406 0.24508 0.50041 0.24199 0.50420 0.24981 0.50491 0.25398 0.49714 0.21402 0.48997 0.18587 0.48443 0.17341 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.277339 -0.274889 -0.280627 -0.244978 -0.230267 -0.242017 -0.276414 -0.337145 -0.183898 -0.102506 -0.637779 -0.623292 -0.154067 -0.110897 -0.155229 -0.024675 -0.358262 0.311259 -0.220646 -0.104453 0.315912 0.310988 0.323947 -0.777114 -0.759230 0.192037 -0.761516 0.304072 0.330090 0.302545 0.267410 0.245819 0.262246 0.265224 0.369563 0.337840 0.245428 0.246621 0.292747 0.262778 0.250863 0.257601 0.245990 0.241109 0.288837 0.324160 0.342154 0.00000 1.60867752e+00 1.96740512e-01 7.68452908e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0889 0.5001 0.1953 4.1239 -169.9782 -167.1478 -135.8760 -13.4719 3.8767 1.5677 -12.3108 -9.4805 21.7913 -13.4719 3.8767 1.5677 83.7197 -76.3374 -13.4010 16.3551 8.4238 -38.1203 -26.3422 -6.8231 39.0977 -7.3922 -8704.4449 -2601.8246 -2680.1712 -1268.3672 -363.7754 -1149.6838 -373.1545 -829.0304 -327.0733 -2178.5040 -1706.9532 -764.0357 -45.2890 -307.6659 -203.1747 0 -1402.752754 5.784E-9 1.124E-5 -9.1528077,-7.0485012,16.2013089,-10.0160643,2.8822085,1.1655734 C01 [X(C15H20N4O8)] 1.6086775 0.1967405 0.0768453 @ 0.000005607 -0.000006918 -0.000020949 0.000004545 0.000007452 0.000011987 -0.000004042 -0.000003794 -0.000014090 0.000020574 -0.000006113 0.000002793 -0.000003704 -0.000014699 0.000017514 -0.000011120 0.000004775 -0.000005400 -0.000003652 0.000007640 -0.000005956 0.000011481 0.000019671 -0.000014504 -0.000025877 -0.000010234 -0.000027132 -0.000005449 -0.000005037 -0.000026250 -0.000034534 -0.000006728 0.000010981 -0.000012775 -0.000000104 -0.000005697 -0.000003058 -0.000010874 -0.000010162 -0.000001322 -0.000000262 0.000011723 0.000036193 0.000008644 0.000026224 -0.000021822 0.000013914 0.000010914 -0.000020607 0.000007467 0.000011906 0.000011184 0.000004466 -0.000030625 0.000025449 0.000000204 0.000038055 -0.000000387 0.000011931 0.000022180 -0.000008411 0.000011560 -0.000016922 0.000013250 -0.000005077 0.000014027 0.000002672 -0.000009348 -0.000000809 0.000006299 -0.000002456 0.000002867 0.000002412 -0.000006639 -0.000010128 -0.000008348 -0.000029282 0.000008688 -0.000002748 -0.000010946 0.000001390 0.000004400 0.000003932 0.000002510 -0.000000921 -0.000001342 -0.000004019 -0.000001582 0.000006103 -0.000004673 0.000001508 -0.000003694 0.000002230 0.000002778 -0.000002865 -0.000004038 0.000001562 -0.000000872 -0.000001727 -0.000007856 0.000002418 -0.000006303 0.000008219 -0.000001207 0.000004401 0.000013120 -0.000000814 -0.000003595 -0.000003681 0.000000379 0.000001293 0.000000007 -0.000002879 0.000000134 -0.000003073 -0.000002369 0.000001951 -0.000000334 0.000004958 0.000002343 0.000000420 0.000004070 0.000003430 -0.000001071 0.000005408 0.000000722 -0.000004124 0.000001663 -0.000003552 0.000003551 0.000000147 0.000004746 0.000002809 0.000012559 0.000003731 0.000004513 0.000002532 -0.000002640 0.000007946 0.000002660 0.000000428 364.1824999999998 AuxInfo=1/0/N:27,25,24,17,19,23,22,21,16,20,14,13,18,26,15,11,12,10,9,7,6,5,8,4,3,2,1/CRV:5.3,6.3,7.3,8.3,10.3,13.3,14.3,18.2,20.1,21.1,22.1,23.1/rA:47OOOOO1O1O1O1NN2NNCCCCCC3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s2;s3s13;s1s9s13;s1s14;s4s16;s9s11;s9s10;s10s18;s2s5;s3s6;s4s7;s21;s22;s8s12s20;s23;s13;s14;s15;s16;s17;s17;s19;s11;s11;s24;s24;s24;s25;s25;s25;s27;s27;s27;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000292116 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C15H20N4O8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 364.1824999999998 0 1 AuxInfo=1/0/N:27,25,24,17,19,23,22,21,16,20,14,13,18,26,15,11,12,10,9,7,6,5,8,4,3,2,1/CRV:5.3,6.3,7.3,8.3,10.3,13.3,14.3,18.2,20.1,21.1,22.1,23.1/rA:47OOOOO1O1O1O1NN2NNCCCCCC3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s2;s3s13;s1s9s13;s1s14;s4s16;s9s11;s9s10;s10s18;s2s5;s3s6;s4s7;s21;s22;s8s12s20;s23;s13;s14;s15;s16;s17;s17;s19;s11;s11;s24;s24;s24;s25;s25;s25;s27;s27;s27;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4763.inp" -scrdir="/scratch/" chk=000292116-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292116 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 16 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000242 0.000059 0.062635 0.022751 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.858756e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2681.2975074860 310 728 310 101 101 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.1824999999998 AuxInfo=1/0/N:27,25,24,17,19,23,22,21,16,20,14,13,18,26,15,11,12,10,9,7,6,5,8,4,3,2,1/CRV:5.3,6.3,7.3,8.3,10.3,13.3,14.3,18.2,20.1,21.1,22.1,23.1/rA:47OOOOO1O1O1O1NN2NNCCCCCC3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s2;s3s13;s1s9s13;s1s14;s4s16;s9s11;s9s10;s10s18;s2s5;s3s6;s4s7;s21;s22;s8s12s20;s23;s13;s14;s15;s16;s17;s17;s19;s11;s11;s24;s24;s24;s25;s25;s25;s27;s27;s27;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.013930 0.000000 3.274620 3.693868 0.000000 3.736108 4.332623 4.110055 0.000000 4.959169 2.333351 3.949617 5.350127 0.000000 4.762172 4.941103 2.332742 3.423356 4.746478 0.000000 4.665690 3.539495 4.506873 2.335175 3.845818 3.851331 0.000000 5.683753 7.726340 7.104504 9.208835 9.271169 9.178169 10.277615 0.000000 2.420349 3.695413 3.277928 5.796374 5.060100 5.512545 6.323994 4.267317 0.000000 4.581782 5.669543 4.308387 7.682220 6.442469 6.564099 8.231823 3.714642 2.276930 0.000000 3.044497 5.202258 5.360791 6.699421 7.100095 7.326505 7.663624 2.881403 2.460735 3.655924 0.000000 6.631964 8.253204 6.963562 9.956516 9.272601 9.087419 10.836619 2.346471 4.620361 2.887010 4.464263 0.000000 2.399778 1.481831 2.430814 4.333404 2.720637 4.183464 4.097781 6.755397 2.521288 4.365795 4.478134 7.051819 0.000000 2.434381 2.448307 1.483947 3.151915 3.247628 2.742614 3.335814 7.323160 3.253562 4.943111 5.084215 7.585836 1.545103 0.000000 1.483454 2.400629 3.122242 4.746064 4.185848 5.076301 5.081461 5.397421 1.463017 3.705351 2.955919 6.043311 1.536255 2.440491 0.000000 1.493983 3.075815 2.499325 2.469544 4.557073 3.402839 3.584125 6.872751 3.339873 5.268911 4.435607 7.547212 2.447216 1.547667 2.440584 0.000000 2.420774 3.352302 3.809527 1.484868 4.928311 4.014850 2.776718 8.024630 4.663196 6.733885 5.375704 8.937317 3.389660 2.597787 3.499564 1.540667 0.000000 3.030850 4.857122 4.478849 6.648476 6.415446 6.633635 7.448943 2.918227 1.403938 2.313417 1.374139 3.729039 3.841857 4.487662 2.502804 4.209682 5.437032 0.000000 3.645256 4.405895 3.182767 6.572385 5.148760 5.504478 6.948052 4.580186 1.423635 1.333994 3.598798 4.176879 3.060808 3.689530 2.631707 4.196640 5.643029 2.268586 0.000000 4.291628 5.898932 4.970541 7.731224 7.120012 7.187585 8.510787 2.397709 2.242471 1.413854 2.516037 2.404372 4.733754 5.339682 3.642536 5.277144 6.634271 1.407822 2.196249 0.000000 4.351992 1.423479 4.222335 4.850396 1.247108 5.077005 3.370440 8.985028 4.854571 6.580589 6.572429 9.299328 2.448772 3.132796 3.711709 4.107113 4.226389 6.111087 5.281521 7.019806 0.000000 4.396755 4.767731 1.410925 4.135254 4.626745 1.249544 4.607599 8.222170 4.638059 5.420947 6.605479 7.950922 3.699450 2.453523 4.482803 3.291305 4.331191 5.753614 4.426231 6.146683 5.048604 0.000000 4.632661 4.303714 4.401976 1.404895 4.778209 3.346029 1.254154 10.210497 6.461621 8.306798 7.674796 10.794930 4.537735 3.420827 5.335160 3.340268 2.466968 7.494544 7.092526 8.533807 4.392671 4.267520 0.000000 5.222200 2.403242 5.567685 5.224573 2.474366 6.109949 3.412584 10.043453 6.076093 7.940388 7.469313 10.565729 3.759388 4.325860 4.792011 5.001846 4.671930 7.220564 6.664812 8.246737 1.503485 6.293342 4.608910 0.000000 5.476816 5.996753 2.398337 5.565233 5.655027 2.472851 6.088227 8.316442 5.186624 5.325773 7.191607 7.657211 4.771172 3.772757 5.416496 4.572403 5.747756 6.175141 4.601699 6.232637 6.251699 1.508635 5.729344 7.587700 0.000000 5.480997 7.282139 6.336277 8.946443 8.567752 8.483073 9.877468 1.287447 3.655664 2.560668 3.102514 1.380179 6.169375 6.740058 4.986442 6.532250 7.836587 2.533429 3.612554 1.461598 8.438330 7.434223 9.842855 9.620758 7.393815 0.000000 5.911978 5.703207 5.167358 2.391682 5.814539 3.449082 2.469574 11.324237 7.647269 9.311958 8.921650 11.783699 5.802082 4.520083 6.649849 4.506142 3.774661 8.680207 8.136444 9.623297 5.641029 4.618292 1.505539 5.851710 5.910876 10.911204 0.000000 3.371109 2.128004 2.541330 5.232786 2.418218 4.429062 4.772068 6.920855 2.720298 4.060163 4.980031 6.878241 1.101118 2.209572 2.248764 3.403288 4.429284 4.103778 2.750446 4.714486 2.601262 3.771133 5.282705 4.064189 4.596507 6.168627 6.431715 0.000000 3.326123 2.577045 2.115145 2.841588 2.830216 2.405799 2.450085 8.418430 4.306041 5.945592 6.120754 8.647448 2.206685 1.100331 3.380862 2.225830 2.695045 5.566340 4.663353 6.415846 2.795300 2.558468 2.666955 3.845438 3.999464 7.828035 3.715396 2.720804 0.000000 2.069536 2.450562 4.184401 5.335992 4.476981 6.060917 5.490811 5.442807 2.103669 4.243141 2.867713 6.332025 2.199886 3.346989 1.104406 3.243391 3.962382 2.755761 3.320433 3.978241 3.796401 5.538790 5.887878 4.642728 6.499909 5.194964 7.296614 2.834547 4.141688 0.000000 2.123466 4.135199 2.532688 2.672922 5.414829 3.183775 4.260987 6.782380 3.672141 5.289710 4.627669 7.382798 3.304859 2.196177 3.160919 1.104130 2.186333 4.368000 4.377392 5.284480 5.108430 3.029564 3.723551 6.051893 4.143388 6.437094 4.603949 4.114163 2.857992 4.060175 0.000000 2.611580 4.158070 4.625478 2.069359 5.946457 4.877416 3.700378 7.869993 5.016419 7.097543 5.215238 9.027359 4.194729 3.530427 3.938332 2.173186 1.100298 5.529905 6.135626 6.786947 5.160339 5.158382 3.268415 5.492305 6.492584 7.851881 4.429311 5.271925 3.769061 4.271339 2.531257 0.000000 2.733044 2.686980 4.215734 2.137393 4.360749 4.547560 2.370913 8.378928 4.834042 7.007930 5.611691 9.311844 3.191722 2.794627 3.476891 2.192595 1.102509 5.690062 5.842848 6.937446 3.472337 4.862596 2.568001 3.692057 6.321191 8.187957 4.045712 4.223981 2.717093 3.705594 3.105046 1.812492 0.000000 4.035571 4.216517 2.682752 6.441566 4.475457 4.937838 6.568699 5.647602 2.207775 2.157702 4.585983 5.036556 2.843808 3.374395 2.989040 4.253661 5.680245 3.304145 1.085009 3.252920 4.835952 3.834082 6.769798 6.300269 3.954773 4.628858 7.729570 2.237294 4.194074 3.765736 4.474307 6.338951 5.831614 0.000000 4.020757 6.217872 6.244307 7.599360 8.095162 8.207165 8.663673 2.123387 3.322578 4.016704 1.028871 4.101379 5.485324 6.068272 3.973055 5.378545 6.298704 2.011375 4.264251 2.672794 7.582095 7.447501 8.631273 8.464585 7.918722 2.729527 9.847877 5.930259 7.118443 3.845581 5.463285 6.043680 6.575825 5.313733 0.000000 2.422139 4.841002 5.208664 5.931028 6.902652 6.967283 7.003021 3.789008 2.745794 4.370124 1.019793 5.407183 4.269927 4.722590 2.761895 3.836553 4.579944 2.082028 4.064738 3.377607 6.255789 6.398993 6.965896 7.036484 7.158242 4.055802 8.227055 4.971740 5.698325 2.664469 4.071027 4.304935 4.838026 4.935833 1.780950 0.000000 5.118723 2.512273 6.069252 5.555788 3.298273 6.825278 4.032721 9.736938 6.028814 7.992731 7.105854 10.455893 3.985870 4.747964 4.701029 5.175232 4.774680 7.025267 6.783302 8.130988 2.163222 6.941258 5.151667 1.100965 8.247680 9.433127 6.500913 4.406138 4.465230 4.311192 6.269989 5.425366 3.721499 6.581861 8.061079 6.649947 0.000000 6.248550 3.320634 6.285770 6.158336 2.685104 6.747189 4.150374 10.875896 6.889846 8.601424 8.395363 11.268376 4.572159 5.172349 5.696049 6.001844 5.719395 8.070320 7.335994 9.011208 2.145750 6.935980 5.389310 1.099951 8.150013 10.393087 6.489684 4.663820 4.615761 5.536392 7.026854 6.568713 4.760426 6.874313 9.380683 8.026601 1.810818 0.000000 5.279547 2.841222 5.602810 4.533271 2.992730 5.754076 2.544523 10.488898 6.496339 8.448447 7.820196 11.083610 4.110258 4.296308 5.144661 4.820390 4.215877 7.636182 7.146144 8.722185 2.116656 6.146682 3.773717 1.106397 7.533086 10.102300 4.958633 4.577121 3.638407 5.114655 5.815522 5.036748 3.243758 6.777744 8.828369 7.273545 1.789260 1.794659 0.000000 5.253687 6.138159 2.500867 5.990442 6.062373 3.294974 6.703470 7.386687 4.634996 4.467090 6.537088 6.631067 4.770217 3.965960 5.137011 4.605357 5.951852 5.465337 3.941647 5.362448 6.583351 2.162934 6.353513 7.980247 1.100959 6.435273 6.685063 4.579707 4.461685 6.220961 4.104350 6.588352 6.567159 3.449867 7.177059 6.616416 8.530239 8.597573 8.018724 0.000000 6.209045 6.884180 3.307382 5.815486 6.536997 2.674243 6.510514 9.047585 6.133154 6.253008 7.983448 8.398212 5.720886 4.565219 6.331853 5.182809 6.221410 7.038501 5.610494 7.090776 7.114927 2.146706 5.981607 8.375998 1.100219 8.168440 5.901905 5.633397 4.681166 7.426623 4.599084 6.904254 6.891875 5.025930 8.673563 7.895667 9.067397 8.941451 8.209222 1.810536 0.000000 6.114744 6.162568 2.871784 6.253145 5.422273 3.014296 6.402817 8.836169 5.580113 5.546608 7.776141 7.979745 4.992083 4.200737 5.823393 5.264446 6.418701 6.661524 4.808540 6.627148 6.211107 2.144151 6.215694 7.576412 1.105639 7.820040 6.390296 4.590886 4.304867 6.856272 5.008437 7.257170 6.849063 3.973338 8.521008 7.813503 8.311162 8.004085 7.606578 1.783765 1.787226 0.000000 6.226781 6.433411 5.797339 2.524871 6.796381 4.086098 3.284134 11.551344 8.130687 9.817452 9.165851 12.136881 6.498665 5.174084 7.157572 4.857127 3.996214 9.041179 8.705986 10.014959 6.529244 5.231532 2.162633 6.692559 6.466490 11.228139 1.101166 7.218211 4.519027 7.793918 4.800127 4.398670 4.424246 8.397109 10.039785 8.408573 7.234159 7.395251 5.768304 7.172927 6.345213 7.071447 0.000000 6.748696 6.114516 5.924399 3.316852 5.946961 4.185542 2.660667 12.243874 8.430650 10.108051 9.786797 12.669447 6.389421 5.233597 7.370161 5.388530 4.591977 9.527730 8.885637 10.477642 5.815223 5.367002 2.147902 5.831249 6.627817 11.805122 1.099760 6.945091 4.297603 7.949205 5.601765 5.281187 4.649626 8.404747 10.739777 9.096725 6.553856 6.318215 4.868569 7.477324 6.625475 6.968374 1.811072 0.000000 5.959669 5.851827 4.640180 2.798569 5.740204 2.613156 3.018504 11.115982 7.438013 8.890803 8.893980 11.376263 5.701045 4.301777 6.607195 4.480799 4.119319 8.506602 7.753849 9.318362 5.777543 3.848820 2.121349 6.233199 5.011943 10.606139 1.105912 6.204385 3.530579 7.381842 4.420940 4.851500 4.522314 7.271078 9.807173 8.288845 6.963923 6.834517 5.461888 5.857757 4.910375 5.476039 1.785081 1.796931 0.000000 7.505890 9.216866 7.943442 10.844674 10.279877 10.029810 11.798231 2.593449 5.580668 3.903900 5.145533 1.017411 8.040182 8.564522 6.979652 8.455333 9.817204 4.588805 5.192705 3.341936 10.285871 8.898624 11.729263 11.529462 8.559303 2.079830 12.709325 7.886667 9.633874 7.215941 8.252181 9.841924 10.212160 6.051107 4.616167 6.091229 11.382418 12.238287 12.050206 7.509511 9.250862 8.897375 13.023572 13.614836 12.304504 0.000000 6.718889 8.096278 6.583170 9.895172 8.871602 8.699503 10.650125 3.246092 4.553991 2.476493 4.927417 1.020434 6.828653 7.342348 6.013354 7.496753 8.953460 3.949921 3.809575 2.542544 9.029550 7.512116 10.635665 10.365914 7.093272 2.077310 11.573309 6.517741 8.360986 6.402075 7.336823 9.161314 9.314937 4.512153 4.750636 5.837046 10.349835 11.008089 10.901954 6.070577 7.854800 7.309870 11.992169 12.425096 11.096076 1.776721 0.000000 C15H20N4O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.1824999999998 AuxInfo=1/0/N:27,25,24,17,19,23,22,21,16,20,14,13,18,26,15,11,12,10,9,7,6,5,8,4,3,2,1/CRV:5.3,6.3,7.3,8.3,10.3,13.3,14.3,18.2,20.1,21.1,22.1,23.1/rA:47OOOOO1O1O1O1NN2NNCCCCCC3C3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s2;s3s13;s1s9s13;s1s14;s4s16;s9s11;s9s10;s10s18;s2s5;s3s6;s4s7;s21;s22;s8s12s20;s23;s13;s14;s15;s16;s17;s17;s19;s11;s11;s24;s24;s24;s25;s25;s25;s27;s27;s27;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3136944 0.1067531 0.1005548 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= 20503 NPrTT= 105738 LenC2= 17036 LenP2D= 52141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 1.67D-03 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 294 294 294 295 295 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1402.17332760171 -1401.25731177515 0.916015826566 -1402.17040294667 -0.913091171527 -1402.63234450180 -0.461941555131 -1402.67081204809 -0.038467546289 -1402.74778726277 -0.076975214671 -1402.75168927376 -0.003902010998 -1402.75239334505 -0.000704071282 -1402.75255496490 -0.000161619856 -1402.75258221798 -0.000027253077 -1402.75273116646 -0.000148948484 -1402.75273081451 0.000000351954 -1402.75273129603 -0.000000481524 -1402.75273596749 -0.000004671458 -1402.75273619275 -0.000000225257 -1402.75273619747 -0.000000004720 -1402.75273619830 -0.000000000833 -1402.75273619845 -0.000000000153 -1402.75273619841 0.000000000050 -1402.75273620 19 1.396626642378e+03 -8.646515854108e+03 3.165838968046e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311176 IEndB= 311176 NGot= 402653184 MDV= 402455059 LenX= 402455059 LenY= 402358518 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652400 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.11D-14 1.00D-09 XBig12= 3.73D+02 1.01D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.11D-14 1.00D-09 XBig12= 1.58D+02 2.19D+00. 141 vectors produced by pass 2 Test12= 2.11D-14 1.00D-09 XBig12= 5.19D-01 5.38D-02. 141 vectors produced by pass 3 Test12= 2.11D-14 1.00D-09 XBig12= 2.24D-04 1.47D-03. 114 vectors produced by pass 4 Test12= 2.11D-14 1.00D-09 XBig12= 3.59D-08 1.40D-05. 11 vectors produced by pass 5 Test12= 2.11D-14 1.00D-09 XBig12= 3.53D-12 1.67D-07. 3 vectors produced by pass 6 Test12= 2.11D-14 1.00D-09 XBig12= 1.58D-15 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 692 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.286 13.156 187.439 5.105 -20.089 184.127 429.823 21.775 319.629 18.676 -62.775 373.704 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10096.500S 2018-04-10T12:33:15.000+02:00 -18.83215 -18.82991 -18.82088 -18.80259 -18.78709 -18.78219 -18.77703 -18.71654 -14.06597 -14.01146 -14.00173 -13.99576 -10.05634 -10.05031 -10.04673 -10.02633 -10.00332 -9.99557 -9.99095 -9.98869 -9.98274 -9.97232 -9.95616 -9.92525 -9.91549 -9.91432 -9.91149 -1.03672 -1.03001 -1.02246 -0.98796 -0.95750 -0.95322 -0.94670 -0.94226 -0.92080 -0.84536 -0.81930 -0.80730 -0.76441 -0.73817 -0.71281 -0.69475 -0.69110 -0.67530 -0.65049 -0.61163 -0.59372 -0.58421 -0.54788 -0.54218 -0.53437 -0.52495 -0.52089 -0.50397 -0.49132 -0.47638 -0.46490 -0.46077 -0.45633 -0.45385 -0.44595 -0.44422 -0.43998 -0.43385 -0.43174 -0.42305 -0.41988 -0.41404 -0.40736 -0.40180 -0.39904 -0.39646 -0.38683 -0.38076 -0.37498 -0.37242 -0.36834 -0.36408 -0.35374 -0.34298 -0.34108 -0.33901 -0.33541 -0.33391 -0.32826 -0.32087 -0.31223 -0.28874 -0.28746 -0.28004 -0.27468 -0.25684 -0.25352 -0.24969 -0.24577 -0.24032 -0.22788 -0.21137 -0.19431 -0.17215 -0.07108 -0.06741 -0.05919 -0.03337 -0.02589 -0.00464 0.00956 0.05211 0.05368 0.06324 0.07421 0.08203 0.08356 0.08593 0.08892 0.09246 0.09999 0.10547 0.10739 0.11309 0.11634 0.11803 0.12303 0.12607 0.13221 0.13469 0.13859 0.14429 0.14475 0.14876 0.15195 0.15347 0.15831 0.16150 0.16754 0.16873 0.16912 0.17951 0.18200 0.19103 0.19840 0.20614 0.20642 0.21541 0.21771 0.22753 0.23510 0.24019 0.24364 0.24557 0.25102 0.25914 0.26237 0.26341 0.27055 0.27638 0.27947 0.28158 0.28912 0.29441 0.29558 0.29820 0.31327 0.31745 0.32188 0.33424 0.34091 0.34623 0.35196 0.35760 0.36416 0.37185 0.37423 0.37710 0.38285 0.38458 0.39032 0.40011 0.40106 0.40900 0.42185 0.42753 0.42841 0.43660 0.46555 0.46718 0.47057 0.47219 0.47900 0.48393 0.49850 0.50305 0.51120 0.52072 0.52364 0.53790 0.54321 0.54681 0.55052 0.55822 0.56136 0.56875 0.58292 0.60278 0.61908 0.62812 0.64011 0.64662 0.66736 0.67434 0.68802 0.69266 0.70300 0.72354 0.72800 0.74833 0.75266 0.75867 0.78364 0.79301 0.80270 0.81238 0.82119 0.82875 0.84018 0.84957 0.86246 0.86727 0.88562 0.88776 0.89440 0.90596 0.90986 0.92775 0.93442 0.94477 0.95886 0.96520 0.97149 0.97743 0.99986 1.01032 1.02505 1.02741 1.03808 1.05305 1.06688 1.06857 1.07320 1.08061 1.09034 1.09191 1.10352 1.11822 1.13428 1.13896 1.15568 1.16567 1.17761 1.19348 1.20229 1.21002 1.22449 1.25370 1.27168 1.28812 1.29681 1.34269 1.35906 1.36722 1.38499 1.42464 1.47929 1.56427 1.62202 1.64643 1.68841 1.69269 1.70463 1.77857 1.80219 1.84380 22.33851 22.34911 22.35604 22.36813 22.40489 22.47790 22.50592 22.56453 22.58462 22.59075 22.60326 22.60568 22.61077 22.62538 22.71472 31.46078 31.47386 31.51565 31.56775 41.48171 41.50100 41.50226 41.51468 41.51920 41.53137 41.54028 41.57196 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O O O O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.277459 -0.274836 -0.280627 -0.244991 -0.230223 -0.242024 -0.276433 -0.337122 -0.183859 -0.102424 -0.637796 -0.623277 -0.154145 -0.110830 -0.154801 -0.024815 -0.358172 0.311012 -0.220639 -0.104474 0.315875 0.310968 0.323971 -0.777114 -0.759317 0.192078 -0.761475 0.304064 0.329997 0.302429 0.267531 0.245785 0.262212 0.265169 0.369581 0.337850 0.245424 0.246617 0.292760 0.262800 0.250894 0.257627 0.245984 0.241098 0.288833 0.324150 0.342144 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O O O O N N N N C C C C C C C C C C C C C C C -0.277459 -0.274836 -0.280627 -0.244991 -0.230223 -0.242024 -0.276433 -0.337122 -0.183859 -0.102424 0.069635 0.043018 0.149919 0.219167 0.147628 0.242716 0.149824 0.311012 0.044529 -0.104474 0.315875 0.310968 0.323971 0.007687 0.012004 0.192078 0.014440 0.00000 -1.56209040e+00 4.25907271e-01 1.07387835e-01 2.78285959e+02 1.31557033e+01 1.87439265e+02 5.10527161e+00 -2.00888128e+01 1.84127243e+02 -8.3010 -2.2758 -0.0005 0.0003 0.0006 4.2166 17.0612 30.0145 38.9239 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.8350 29.9399 38.9119 44.4746 56.3693 62.8154 67.9046 73.9824 80.5868 84.2127 88.1586 89.6099 100.7871 121.3753 126.5690 135.4225 141.9428 150.4036 170.7278 197.4529 204.5557 207.2858 221.3507 250.9450 283.0282 292.7597 297.5197 313.5316 330.7916 366.9020 390.9404 414.2156 428.2306 468.1666 475.0552 490.0858 515.1746 515.8483 554.5441 562.3956 567.1267 572.8474 608.1851 612.3100 617.9177 626.8641 639.5937 648.0678 665.5992 707.6848 717.0475 722.1659 734.0347 764.1885 773.7839 779.4577 783.4241 824.5427 851.0803 857.4392 867.2752 930.6829 950.4968 955.4533 973.7643 987.1281 997.1355 1001.6542 1006.3492 1018.8367 1045.5085 1050.0929 1050.1577 1051.3883 1055.6441 1104.3807 1106.0356 1137.2280 1154.0759 1177.6264 1186.5831 1188.1088 1203.1792 1205.7752 1221.5680 1233.5864 1265.5173 1275.3274 1284.1891 1293.8502 1313.0678 1326.3508 1350.7205 1355.7936 1375.6751 1385.6331 1386.9994 1389.4308 1416.6215 1441.4537 1451.5467 1452.5862 1453.4279 1456.5616 1458.7981 1459.5898 1460.6590 1478.4058 1550.3529 1580.7836 1616.5475 1641.3178 1643.9288 1655.1879 1668.7353 3003.5484 3005.6158 3006.9223 3044.0136 3044.9101 3052.3241 3089.0816 3094.0595 3100.5700 3100.5958 3101.2693 3129.8817 3142.3936 3142.6981 3143.6882 3257.5683 3409.8371 3515.3410 3612.7063 3681.9751 6.7092 5.5911 6.5908 6.8651 6.6367 7.4305 4.2287 5.0643 5.6119 1.0607 5.5657 4.1658 3.9249 6.8674 4.0626 1.1134 1.0588 5.6525 5.6333 4.7906 5.8209 9.3513 6.6476 5.2943 4.9899 5.0150 4.2586 3.4353 3.7243 3.9343 3.5023 4.3720 5.1185 4.9992 1.2581 3.2066 1.8439 1.9175 3.8687 3.4157 3.2995 3.4113 1.1942 5.5695 3.9979 2.6849 5.3218 5.6554 5.6366 1.7240 5.2092 1.2821 4.2740 7.3959 5.7196 5.1423 4.6826 5.4948 5.2628 2.8071 5.1622 4.6541 4.0129 4.0562 3.7069 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