Gaussian 09 GINC-KIMIK2024 CBGUSER 000211233 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 700.9277100000006 0 1 AuxInfo=1/0/N:14,13,11,21,20,19,10,17,27,18,16,25,28,12,22,24,26,23,15,2,3,1,9,8,7,5,6,4/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,25.1,27.1/rA:47IIIOOO1O1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s4s10;s11;s13;s5s6s12;s4;s16;s8s17;s16;s18;s19s20;;s7s8s22;s1s22;s2s22;s9s24;s25;s3s26s27;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s17;s19;s20;s21;s8;s5;s27;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6954.inp" -scrdir="/scratch/" chk=000211233.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000211233 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 47 127 127 127 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 5 5 5 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 13 14 14 14 16 16 17 17 18 19 19 20 20 21 22 22 22 24 25 26 27 27 24 25 28 12 16 15 44 15 23 18 23 43 26 46 47 11 12 29 30 13 31 32 15 33 14 34 35 36 37 38 17 19 18 39 20 21 40 21 41 42 23 24 25 26 27 28 28 45 2.1039 2.097 2.1026 1.4484 1.3812 1.3748 0.9942 1.2027 1.2092 1.4294 1.4094 1.0254 1.3749 1.0137 1.0131 1.5335 1.5317 1.1112 1.1091 1.5334 1.1103 1.1093 1.5335 1.1183 1.527 1.1077 1.1078 1.0964 1.0954 1.0965 1.3968 1.4085 1.4046 1.0942 1.4109 1.392 1.0861 1.3981 1.0851 1.0915 1.5215 1.3911 1.3957 1.4256 1.3994 1.4246 1.3863 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 15 18 18 23 26 26 46 11 11 11 12 12 29 10 10 10 13 13 31 4 4 4 10 10 15 11 11 11 14 14 34 13 13 13 36 36 37 5 5 6 4 4 17 16 16 18 8 8 17 16 16 21 18 18 21 19 19 20 23 23 24 7 7 8 1 1 22 2 2 22 9 9 24 25 25 28 3 3 26 4 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 16 44 23 43 43 46 47 47 12 29 30 29 30 30 13 31 32 31 32 32 10 15 33 15 33 33 14 34 35 34 35 35 36 37 38 37 38 38 6 12 12 17 19 19 18 39 39 17 20 20 21 40 40 21 41 41 20 42 42 24 25 25 8 22 22 22 26 26 22 27 27 24 28 28 28 45 45 26 27 27 119.2249 113.7905 125.9914 115.9313 118.0638 121.0107 120.8276 117.6508 113.0324 109.4331 110.6397 108.2408 108.9803 106.2634 111.4068 109.2851 110.4195 110.376 110.1958 104.9639 104.4342 109.7868 109.1657 111.4712 111.7923 110.028 111.4031 110.0231 110.0066 109.652 109.6468 105.9631 111.5853 111.2601 111.5926 107.4935 107.1919 107.4869 120.7842 106.9071 132.2998 125.1286 112.1421 122.7274 117.6437 122.3483 120.0072 122.0769 116.9283 120.9941 118.0897 119.8426 122.0666 119.3522 121.0594 119.5879 121.1854 119.4982 119.3164 120.1248 119.6742 120.1694 124.7168 122.6223 112.6608 118.608 120.6204 120.7674 121.8042 117.7583 120.4335 121.3711 121.0869 117.5308 119.8543 119.8007 120.3449 122.1776 116.5815 121.2403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 16 16 16 12 12 44 44 23 23 43 43 18 18 43 43 46 46 47 47 12 12 12 29 29 29 30 30 30 11 11 11 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 4 4 10 10 33 33 11 11 11 34 34 34 35 35 35 4 4 19 19 4 4 17 17 16 16 39 39 8 8 17 17 16 16 40 40 18 18 41 41 24 24 25 25 23 23 25 25 23 23 24 24 1 1 22 22 2 2 22 22 9 9 24 24 25 25 45 45 4 4 4 4 4 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 12 12 12 16 16 15 15 18 18 18 18 23 23 23 23 26 26 26 26 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 10 15 33 17 19 6 12 17 20 17 20 7 22 7 22 24 28 24 28 13 31 32 13 31 32 13 31 32 4 15 33 4 15 33 4 15 33 14 34 35 14 34 35 14 34 35 5 6 5 6 5 6 36 37 38 36 37 38 36 37 38 18 39 18 39 21 40 21 40 8 20 8 20 21 41 21 41 20 42 20 42 19 42 19 42 7 8 7 8 1 26 1 26 2 27 2 27 9 28 9 28 28 45 28 45 3 27 3 27 3 26 3 26 169.029 -71.3488 49.3395 5.3751 -175.1223 4.8579 -176.1008 2.8052 -176.8727 -178.5648 1.7573 -2.7232 177.3975 178.673 -1.2063 -5.0598 176.1898 -176.6678 4.5818 -179.0347 -56.8002 58.1712 -58.3266 63.9079 178.8793 58.4318 -179.3337 -64.3623 58.6764 -59.8043 176.5811 -62.7074 178.8119 55.1973 -177.8694 63.6499 -59.9647 -179.8583 -58.0353 58.3367 58.5388 -179.6382 -63.2662 -56.936 64.887 -178.741 138.1127 -43.0009 -106.6627 72.2237 17.9471 -163.1665 -60.0302 179.9163 59.8663 177.932 57.8786 -62.1714 61.9832 -58.0703 -178.1203 178.6136 -1.0491 -0.8388 179.4985 -179.2878 0.3468 0.2287 179.8632 -178.6077 1.0573 1.0632 -179.2718 178.9998 -0.7296 -0.6818 179.5888 0.1839 -179.9214 -179.442 0.4527 0.0405 -179.8543 179.774 -0.1209 87.5177 -92.6001 -90.438 89.4443 1.971 -177.2903 179.9165 0.6552 -2.0758 177.1858 179.9695 -0.7689 1.6175 -179.5894 -179.1362 -0.343 179.865 -0.1318 0.5741 -179.4226 -1.354 178.9473 179.8492 0.1505 -179.9825 -0.2676 0.0143 179.7291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 251 282 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= 20706 NPrTT= 103431 LenC2= 16487 LenP2D= 49716. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 321 RedAO= T EigKep= 3.83D-04 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00307 0.00325 0.00341 0.00406 0.00476 0.00858 0.01363 0.01432 0.01583 0.01633 0.01762 0.01792 0.01877 0.01904 0.01982 0.01989 0.02012 0.02017 0.02024 0.02034 0.02039 0.02063 0.02073 0.02094 0.02118 0.02130 0.02137 0.02157 0.02163 0.02199 0.03346 0.03365 0.03520 0.03551 0.03824 0.03990 0.04777 0.04816 0.04829 0.05244 0.05488 0.05564 0.05947 0.07944 0.08220 0.08351 0.08659 0.12108 0.12219 0.12392 0.13109 0.13907 0.14208 0.15381 0.15922 0.15973 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16015 0.16026 0.16051 0.18119 0.19867 0.21140 0.21871 0.21962 0.22024 0.22348 0.23269 0.23584 0.23707 0.23810 0.24470 0.24952 0.24979 0.24996 0.24999 0.25003 0.25013 0.25044 0.25300 0.25520 0.26268 0.28989 0.29081 0.29202 0.29480 0.29872 0.30480 0.31809 0.32457 0.32560 0.32683 0.32684 0.32841 0.32854 0.33350 0.33835 0.34079 0.34134 0.34241 0.34346 0.34660 0.35291 0.35457 0.37227 0.39079 0.39858 0.40682 0.41036 0.42006 0.43235 0.43512 0.44083 0.44314 0.44968 0.45359 0.45452 0.45675 0.46271 0.46524 0.46669 0.48445 0.48643 0.49363 0.50015 0.51399 0.57127 0.85429 1.03086 RFO step: Lambda=-5.29303946D-07. 1 2 3 0.00230061 0.00000299 0.00000000 0.00000093 0.00000044 0.00000044 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 4.08706 4.06820 4.07586 2.76470 2.65945 2.64908 1.88085 2.35205 2.39166 2.69459 2.62081 1.93446 2.60670 1.92444 1.92412 2.91753 2.92095 2.09183 2.09106 2.92052 2.09055 2.09589 2.90594 2.09429 2.91735 2.09691 2.09629 2.09040 2.08918 2.09071 2.66980 2.67380 2.67981 2.06110 2.68006 2.66128 2.06612 2.66634 2.07244 2.06937 2.88087 2.67197 2.67878 2.71043 2.66713 2.70765 2.65436 2.06352 2.07655 1.91439 2.24669 2.01745 2.01897 2.09974 2.09914 2.08398 1.99801 1.91570 1.92503 1.86522 1.87888 1.87630 1.95437 1.90802 1.91976 1.91641 1.90406 1.85879 1.86451 1.93865 1.92756 1.94362 1.90561 1.88413 1.96653 1.90926 1.90597 1.91164 1.91170 1.85542 1.93635 1.94604 1.93701 1.88252 1.87723 1.88198 2.14928 1.90101 2.23271 2.15843 2.00621 2.11844 2.07089 2.14746 2.06474 2.12625 2.05023 2.10659 2.07702 2.07943 2.12674 2.08280 2.10073 2.09964 2.11060 2.08618 2.08640 2.10136 2.11151 2.06871 2.18733 2.12032 1.97551 2.07624 2.06182 2.14513 2.11587 2.06128 2.10597 2.13369 2.12739 2.02211 2.08833 2.09939 2.09546 2.08774 2.05934 2.13611 2.90051 -1.25988 0.83009 0.00964 -3.11689 0.03957 -3.12121 -0.01280 -3.13818 3.11491 -0.01047 -0.03850 3.09512 3.11698 -0.03258 -0.01989 3.12380 -3.13367 0.01001 -3.07440 -0.94664 1.08853 -0.97728 1.15048 -3.09754 1.08691 -3.06851 -1.03335 1.09822 -1.02143 -3.10030 -1.02676 3.13677 1.05790 -3.03799 1.12554 -0.95333 -3.12211 -0.99138 1.03261 1.03813 -3.11433 -1.09034 -0.99284 1.13789 -3.12130 2.94243 -0.21953 -1.26487 1.85636 0.82676 -2.33519 -1.03545 -3.13415 1.05057 3.11835 1.01965 -1.07881 1.08978 -1.00892 -3.10738 -3.13240 0.02366 -0.00681 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-0.00056 -0.00051 0.00081 0.00168 0.00064 0.00150 0.00089 0.00176 0.00016 0.00019 0.00017 0.00018 0.00021 0.00019 0.00013 0.00016 0.00013 -0.00022 -0.00052 0.00006 -0.00024 0.00044 0.00035 0.00019 0.00010 -0.00005 -0.00028 0.00024 0.00001 0.00002 -0.00014 0.00024 0.00008 -0.00023 0.00005 -0.00013 0.00014 0.00002 -0.00026 0.00018 -0.00009 -0.00027 0.00060 -0.00040 0.00047 -0.00077 -0.00013 -0.00064 0.00000 -0.00015 0.00009 -0.00028 -0.00004 0.00068 0.00069 0.00005 0.00006 0.00024 0.00035 0.00001 0.00012 0.00000 -0.00008 -0.00001 -0.00009 -0.00002 0.00006 -0.00013 -0.00005 4.08721 4.06821 4.07605 2.76466 2.65928 2.64908 1.88093 2.35202 2.39174 2.69469 2.62093 1.93446 2.60666 1.92444 1.92410 2.91757 2.92063 2.09186 2.09107 2.92052 2.09057 2.09587 2.90582 2.09438 2.91734 2.09689 2.09626 2.09036 2.08912 2.09065 2.66964 2.67379 2.67982 2.06112 2.68010 2.66129 2.06610 2.66635 2.07239 2.06935 2.88070 2.67191 2.67877 2.71041 2.66707 2.70770 2.65435 2.06353 2.07568 1.91429 2.24693 2.01736 2.01881 2.09965 2.09911 2.08408 1.99781 1.91575 1.92503 1.86541 1.87892 1.87623 1.95424 1.90805 1.91985 1.91641 1.90412 1.85874 1.86439 1.93850 1.92754 1.94373 1.90574 1.88418 1.96648 1.90928 1.90595 1.91161 1.91174 1.85546 1.93632 1.94600 1.93702 1.88252 1.87724 1.88201 2.14889 1.90115 2.23297 2.15807 2.00643 2.11858 2.07088 2.14741 2.06482 2.12634 2.05021 2.10652 2.07692 2.07953 2.12674 2.08284 2.10065 2.09968 2.11060 2.08613 2.08645 2.10135 2.11158 2.06865 2.18749 2.12010 1.97556 2.07618 2.06173 2.14528 2.11576 2.06139 2.10598 2.13365 2.12761 2.02192 2.08830 2.09941 2.09547 2.08773 2.05924 2.13621 2.89816 -1.26226 0.82766 0.01147 -3.11531 0.03899 -3.12097 -0.01442 -3.13958 3.11301 -0.01215 -0.03924 3.09346 3.11653 -0.03396 -0.02009 3.12358 -3.13321 0.01046 -3.07448 -0.94678 1.08840 -0.97722 1.15049 -3.09753 1.08692 -3.06856 -1.03339 1.09774 -1.02171 -3.10080 -1.02731 3.13642 1.05734 -3.03857 1.12516 -0.95392 -3.12268 -0.99200 1.03204 1.03760 -3.11491 -1.09087 -0.99334 1.13733 -3.12181 2.94324 -0.21785 -1.26424 1.85786 0.82766 -2.33344 -1.03529 -3.13396 1.05074 3.11853 1.01987 -1.07862 1.08990 -1.00876 -3.10725 -3.13261 0.02314 -0.00675 -3.13417 3.12861 -0.01636 0.00146 3.13968 -3.11595 0.00869 0.01216 3.13680 3.11998 -0.01659 -0.00537 3.14124 0.00203 3.14157 -3.13610 0.00344 -0.00008 -3.13962 3.13649 -0.00305 1.48655 -1.64654 -1.59340 1.55670 0.06845 -3.07488 -3.13330 0.00656 -0.04940 3.08037 -3.13048 -0.00071 -0.00786 3.13177 3.13546 -0.00809 3.12704 -0.01100 -0.00309 -3.14113 0.00150 -3.13946 -3.13814 0.00408 -3.13968 0.00129 -0.00163 3.13933 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000296 0.000035 0.009709 0.002300 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.609025e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 13 14 14 14 16 16 17 17 18 19 19 20 20 21 22 22 22 24 25 26 27 27 24 25 28 12 16 15 44 15 23 18 23 43 26 46 47 11 12 29 30 13 31 32 15 33 14 34 35 36 37 38 17 19 18 39 20 21 40 21 41 42 23 24 25 26 27 28 28 45 2.1628 2.1528 2.1569 1.463 1.4073 1.4018 0.9953 1.2446 1.2656 1.4259 1.3869 1.0237 1.3794 1.0184 1.0182 1.5439 1.5457 1.1069 1.1065 1.5455 1.1063 1.1091 1.5378 1.1083 1.5438 1.1096 1.1093 1.1062 1.1055 1.1064 1.4128 1.4149 1.4181 1.0907 1.4182 1.4083 1.0933 1.411 1.0967 1.0951 1.5245 1.4139 1.4175 1.4343 1.4114 1.4328 1.4046 1.092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 15 18 18 23 26 26 46 11 11 11 12 12 29 10 10 10 13 13 31 4 4 4 10 10 15 11 11 11 14 14 34 13 13 13 36 36 37 5 5 6 4 4 17 16 16 18 8 8 17 16 16 21 18 18 21 19 19 20 23 23 24 7 7 8 1 1 22 2 2 22 9 9 24 25 25 28 3 3 26 4 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 16 44 23 43 43 46 47 47 12 29 30 29 30 30 13 31 32 31 32 32 10 15 33 15 33 33 14 34 35 34 35 35 36 37 38 37 38 38 6 12 12 17 19 19 18 39 39 17 20 20 21 40 40 21 41 41 20 42 42 24 25 25 8 22 22 22 26 26 22 27 27 24 28 28 28 45 45 26 27 27 118.9774 109.6866 128.7257 115.5913 115.6786 120.3061 120.2717 119.4032 114.4775 109.7617 110.296 106.8693 107.6521 107.5042 111.977 109.3213 109.9944 109.8022 109.0946 106.5006 106.8286 111.0764 110.4409 111.3611 109.1833 107.9525 112.6736 109.3924 109.2043 109.529 109.5324 106.3077 110.9445 111.4998 110.9824 107.8602 107.5574 107.8293 123.1447 108.9197 127.9251 123.6692 114.9472 121.3779 118.6532 123.0407 118.3011 121.8253 117.4693 120.6987 119.0043 119.1424 121.853 119.3355 120.3631 120.3007 120.9286 119.5291 119.5421 120.3992 120.9807 118.5281 125.3247 121.4856 113.1881 118.9596 118.1335 122.9068 121.2307 118.1027 120.6631 122.2514 121.8903 115.8582 119.6524 120.2861 120.0612 119.6188 117.9914 122.3898 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 16 16 16 12 12 44 44 23 23 43 43 18 18 43 43 46 46 47 47 12 12 12 29 29 29 30 30 30 11 11 11 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 4 4 10 10 33 33 11 11 11 34 34 34 35 35 35 4 4 19 19 4 4 17 17 16 16 39 39 8 8 17 17 16 16 40 40 18 18 41 41 24 24 25 25 23 23 25 25 23 23 24 24 1 1 22 22 2 2 22 22 9 9 24 24 25 25 45 4 4 4 4 4 5 5 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 12 12 12 16 16 15 15 18 18 18 18 23 23 23 23 26 26 26 26 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 10 15 33 17 19 6 12 17 20 17 20 7 22 7 22 24 28 24 28 13 31 32 13 31 32 13 31 32 4 15 33 4 15 33 4 15 33 14 34 35 14 34 35 14 34 35 5 6 5 6 5 6 36 37 38 36 37 38 36 37 38 18 39 18 39 21 40 21 40 8 20 8 20 21 41 21 41 20 42 20 42 19 42 19 42 7 8 7 8 1 26 1 26 2 27 2 27 9 28 9 28 28 45 28 45 3 27 3 27 3 26 3 166.1868 -72.186 47.5606 0.5523 -178.5844 2.2669 -178.8322 -0.7332 -179.8043 178.4714 -0.5997 -2.206 177.3371 178.5899 -1.8669 -1.1394 178.9804 -179.5462 0.5736 -176.1503 -54.2383 62.3679 -55.9943 65.9177 -177.4761 62.2754 -175.8125 -59.2063 62.9233 -58.5239 -177.6343 -58.8293 179.7235 60.6131 -174.064 64.4888 -54.6216 -178.8835 -56.8017 59.1643 59.4804 -178.4379 -62.4719 -56.8853 65.1965 -178.8375 168.5886 -12.5781 -72.4719 106.3614 47.37 -133.7967 -59.3271 -179.5736 60.1933 178.6683 58.4217 -61.8113 62.4396 -57.8069 -178.04 -179.473 1.3556 -0.3899 -179.5613 179.2311 -0.9569 0.0727 179.8847 -178.5278 0.5137 0.6832 179.7247 178.7606 -0.9424 -0.3215 179.9754 0.129 179.9959 -179.6776 0.1893 -0.0056 -179.8725 179.6976 -0.1693 85.1884 -94.3745 -91.2721 89.165 3.9657 -176.1704 -179.4881 0.3758 -2.822 176.4868 -179.3473 -0.0385 -0.4893 179.3977 179.6458 -0.4672 179.1524 -0.6503 -0.1776 -179.9802 0.0856 -179.8734 -179.8018 0.2392 -179.8892 0.0705 -0.0861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 700.9277100000006 AuxInfo=1/0/N:14,13,11,21,20,19,10,17,27,18,16,25,28,12,22,24,26,23,15,2,3,1,9,8,7,5,6,4/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,25.1,27.1/rA:47IIIOOO1O1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s4s10;s11;s13;s5s6s12;s4;s16;s8s17;s16;s18;s19s20;;s7s8s22;s1s22;s2s22;s9s24;s25;s3s26s27;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s17;s19;s20;s21;s8;s5;s27;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.057398 0.000000 6.172610 5.942479 0.000000 7.085202 7.326958 11.787084 0.000000 5.782516 6.740313 10.321750 3.482926 0.000000 6.026125 8.225556 11.480272 2.983712 2.242592 0.000000 3.616858 3.745056 7.113735 4.878248 3.442746 4.740843 0.000000 3.699281 3.723133 7.115152 4.938448 5.052981 5.600490 2.321664 0.000000 3.275662 6.292705 3.309705 9.967528 8.444064 9.137979 5.612545 5.635876 0.000000 8.510939 8.520832 13.095265 2.355767 3.325210 3.237191 5.986332 6.773302 11.348156 0.000000 8.970835 9.748832 14.032230 2.848527 4.151243 3.176776 6.949667 7.555551 12.009810 1.533450 0.000000 7.064540 7.200912 11.630921 1.448356 2.338386 2.506111 4.526468 5.259061 9.870965 1.531654 2.556425 0.000000 10.471818 11.038409 15.472940 4.241327 5.414587 4.576654 8.368062 9.036964 13.496356 2.533607 1.533382 3.911235 0.000000 11.136929 12.270811 16.464715 5.189670 6.467966 5.189488 9.423756 9.960692 14.279443 3.891351 2.528184 5.084406 1.526951 0.000000 6.132280 7.399419 11.121422 2.439892 1.374835 1.202701 4.121091 5.167124 9.067195 2.533185 3.042056 1.533492 4.456312 5.390443 0.000000 6.210034 6.410843 10.752405 1.381213 3.868379 3.538936 4.173215 3.728380 8.983954 3.665562 4.195868 2.441089 5.611302 6.483141 3.066252 0.000000 5.070138 5.210437 9.385732 2.465600 3.460710 3.701636 2.824768 2.479645 7.690188 4.373960 5.119892 2.896858 6.583467 7.535381 3.123957 1.396827 0.000000 4.578813 4.679797 8.544206 3.703935 4.661776 4.854620 2.943068 1.429393 6.935745 5.756170 6.438043 4.297449 7.904897 8.784025 4.431170 2.396825 1.404633 0.000000 6.869079 7.078577 11.348486 2.314721 5.248082 4.597496 5.263859 4.238484 9.588789 4.628796 4.891415 3.666866 6.189358 6.870191 4.335578 1.408454 2.462144 2.810691 0.000000 5.412731 5.526192 9.247559 4.153923 5.861024 5.682332 4.331814 2.420821 7.670700 6.428518 6.930959 5.104689 8.347289 9.097354 5.396109 2.779485 2.450428 1.410880 2.430554 0.000000 6.501302 6.671172 10.641704 3.600858 6.084640 5.557807 5.302127 3.706933 8.978078 5.940164 6.253569 4.835162 7.576243 8.222547 5.339060 2.401594 2.819563 2.424639 1.391992 1.398054 0.000000 3.027214 3.070865 4.897165 6.890196 5.796786 6.846842 2.400178 2.440041 3.708399 8.300132 9.204406 6.801438 10.663432 11.655305 6.403542 5.883156 4.502235 3.820192 6.610948 4.830819 6.144268 0.000000 3.206775 3.286907 6.416872 5.370525 4.523666 5.507469 1.209242 1.409441 4.966452 6.820423 7.716279 5.310092 9.177617 10.177172 4.999313 4.396389 3.004565 2.529340 5.227023 3.760047 4.946185 1.521475 0.000000 2.103882 4.375899 4.418786 7.656466 6.352537 7.171962 3.259522 3.303564 2.442027 9.075786 9.832225 7.575144 11.319388 12.195931 6.937057 6.664031 5.326190 4.626441 7.348493 5.533164 6.838873 1.391068 2.524760 0.000000 4.351278 2.097024 4.326277 7.704527 6.680713 7.958709 3.275809 3.274742 4.196609 9.037998 10.082377 7.584327 11.491205 12.582134 7.374175 6.697634 5.337533 4.626456 7.387501 5.541839 6.866942 1.395651 2.522940 2.415427 0.000000 3.084458 4.918089 3.104973 9.072744 7.651583 8.538210 4.556026 4.583454 1.374948 10.456745 11.237283 8.965488 12.716130 13.598823 8.312482 8.066367 6.722742 5.957734 8.708860 6.767871 8.113447 2.448718 3.843127 1.425571 2.821814 0.000000 4.907103 3.014871 2.991909 9.087324 7.904844 9.193425 4.541419 4.537295 3.704735 10.396914 11.433595 8.946685 12.845144 13.925085 8.660053 8.068310 6.705391 5.932469 8.717110 6.751850 8.113868 2.425874 3.815285 2.803653 1.399422 2.449494 0.000000 4.405281 4.330508 2.102604 9.686567 8.324995 9.444588 5.050852 5.058371 2.437785 11.030480 11.950545 9.552611 13.400201 14.387120 9.066983 8.659632 7.289058 6.485986 9.294891 7.276488 8.657788 2.796510 4.317175 2.437058 2.410769 1.424618 1.386330 0.000000 9.202916 8.576721 13.507534 2.596815 4.188527 4.248313 6.467585 7.066593 11.947442 1.111179 2.172558 2.155489 2.762344 4.182032 3.481250 3.842838 4.670860 5.984242 4.623415 6.529115 5.936686 8.709647 7.223673 9.602603 9.326512 10.976351 10.705418 11.447592 0.000000 8.803417 8.714588 13.212529 3.329510 3.200112 3.566620 6.165097 7.287855 11.536455 1.109145 2.186485 2.163615 2.781108 4.200698 2.797958 4.544582 5.023202 6.424367 5.628766 7.247285 6.891766 8.546241 7.130444 9.312746 9.239012 10.649407 10.557899 11.191206 1.776296 0.000000 8.869380 9.736443 14.025753 2.468706 4.638133 3.376781 7.028854 7.287367 11.958262 2.169970 1.110272 2.777482 2.183918 2.774212 3.370153 3.720243 4.847362 6.052626 4.138788 6.338218 5.504218 9.150615 7.645465 9.770786 10.053518 11.193323 11.418160 11.927208 2.526356 3.098401 0.000000 8.473350 9.889244 13.771459 3.237186 3.801914 2.475455 6.780962 7.522626 11.571824 2.183827 1.109335 2.805556 2.180912 2.758370 2.682400 4.450248 5.205375 6.503892 5.237655 7.084585 6.524558 9.022485 7.583603 9.511298 10.002050 10.899087 11.310201 11.710089 3.098741 2.562652 1.760506 0.000000 6.994797 6.318590 11.035459 2.100427 2.360065 3.333911 4.002011 4.889948 9.552037 2.206421 3.532889 1.118290 4.735323 6.032106 2.185590 2.666248 2.746377 4.087612 3.959451 5.033128 4.963717 6.277081 4.824562 7.195863 6.899650 8.542114 8.263698 8.984715 2.491255 2.532359 3.794394 3.849208 0.000000 10.722658 11.203885 15.588098 4.855740 5.348802 4.819985 8.510292 9.441200 13.668949 2.767781 2.177455 4.206469 1.107670 2.167059 4.619340 6.228866 7.041875 8.414812 6.974779 9.002522 8.350509 10.870331 9.423742 11.524056 11.665059 12.889394 12.991333 13.548051 3.091925 2.553285 3.101466 2.552885 4.905630 0.000000 11.042790 11.083465 15.824256 4.384521 5.983937 5.341192 8.720128 9.261578 14.004885 2.769961 2.177313 4.197859 1.107763 2.167061 5.057138 5.733111 6.787649 8.075956 6.190797 8.429334 7.578695 10.986719 9.482962 11.747272 11.720997 13.147798 13.097392 13.746683 2.534215 3.108906 2.545043 3.098876 4.876938 1.768894 0.000000 11.110887 12.316217 16.517011 5.044105 6.836299 5.361147 9.537007 9.817097 14.292819 4.220992 2.796919 5.247043 2.182966 1.096363 5.629951 6.241608 7.409391 8.563498 6.411111 8.711888 7.723643 11.670195 10.180497 12.203650 12.616167 13.619834 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10.762041 11.879802 6.520904 5.936474 4.540278 3.821692 6.635617 4.820240 6.152314 0.000000 3.285556 3.362000 6.508331 5.423746 5.300078 5.312049 1.265612 1.386870 5.012750 6.809690 7.851852 5.323534 9.277377 10.399354 5.120505 4.452087 3.043858 2.535931 5.259790 3.763781 4.968374 1.524488 0.000000 2.162782 4.450059 4.447849 7.715452 7.013115 6.940830 3.293485 3.333436 2.464050 9.053781 9.967482 7.566909 11.433182 12.446240 7.007521 6.728700 5.370857 4.659873 7.401152 5.571579 6.890172 1.413943 2.550450 0.000000 4.437735 2.152798 4.416803 7.811959 7.546776 7.841935 3.346394 3.301282 4.249872 9.086984 10.259918 7.679036 11.619634 12.827164 7.573346 6.797889 5.427465 4.659041 7.442658 5.540226 6.887856 1.417547 2.560915 2.433756 0.000000 3.108095 5.022513 3.124054 9.145693 8.308051 8.316005 4.601777 4.638298 1.379406 10.443713 11.374716 8.972560 12.830802 13.847888 8.389485 8.146162 6.785404 6.008587 8.774066 6.819641 8.176052 2.501995 3.889399 1.434298 2.870473 0.000000 4.975508 3.080433 3.077143 9.200169 8.748537 9.071538 4.607675 4.577947 3.748089 10.447006 11.611651 9.041841 12.975927 14.174041 8.851376 8.174254 6.799522 5.974243 8.779523 6.761109 8.143183 2.458072 3.858525 2.812765 1.411384 2.486396 0.000000 4.438300 4.412336 2.156854 9.772019 9.068086 9.263681 5.095434 5.099662 2.458463 11.039553 12.098526 9.595751 13.512598 14.626279 9.192551 8.745124 7.359841 6.524664 9.351030 7.299523 8.695989 2.829243 4.352270 2.429576 2.434459 1.432825 1.404629 0.000000 9.125569 8.597111 13.512148 2.606503 3.985258 4.394019 6.352923 6.993301 11.851325 1.106948 2.182795 2.146521 2.775224 4.227486 3.478181 3.861378 4.628207 5.964333 4.727339 6.568570 6.032083 8.625442 7.137887 9.518565 9.296389 10.905136 10.680981 11.390995 0.000000 8.659434 8.754479 13.167589 3.364865 2.735963 3.870281 6.020853 7.188314 11.370425 1.106540 2.189338 2.156598 2.833302 4.258132 2.796838 4.574364 4.980895 6.390448 5.726493 7.269849 6.974061 8.437598 7.025409 9.182561 9.194735 10.525013 10.511086 11.094466 1.785104 0.000000 9.051492 9.996825 14.280339 2.618320 4.357639 3.563854 7.192238 7.484597 12.133835 2.176614 1.106271 2.802968 2.184200 2.816666 3.362885 3.925568 5.024494 6.289940 4.444758 6.638888 5.835200 9.338103 7.832401 9.964093 10.284251 11.391336 11.651881 12.134630 2.550506 3.096672 0.000000 8.689786 10.198901 14.045850 3.441691 3.333403 3.017836 6.985957 7.758048 11.766475 2.187391 1.109097 2.876997 2.177160 2.786274 2.756881 4.706812 5.437033 6.783635 5.566835 7.418348 6.881257 9.255630 7.819718 9.741866 10.275290 11.125607 11.580669 11.948023 3.101447 2.525444 1.775081 0.000000 6.835539 6.480646 11.068451 2.121590 2.534430 3.240500 3.888937 4.815418 9.421032 2.177882 3.536839 1.108250 4.737096 6.071338 2.154877 2.697954 2.708595 4.063338 4.033901 5.055814 5.029600 6.209278 4.746878 7.089187 6.931096 8.459048 8.296251 8.951786 2.471297 2.443616 3.823652 3.858900 0.000000 10.809353 11.289231 15.681893 4.961663 4.822307 5.366548 8.518269 9.496165 13.704243 2.777194 2.181421 4.250420 1.109636 2.181715 4.706724 6.358797 7.123923 8.527260 7.191197 9.177766 8.574795 10.914008 9.471125 11.580942 11.735381 12.944098 13.061595 13.598858 3.070313 2.595001 3.097594 2.541081 4.873614 0.000000 11.113230 11.138693 15.915713 4.443794 5.595346 5.693290 8.711678 9.293281 14.037079 2.792935 2.178739 4.220476 1.109307 2.181513 5.096281 5.817930 6.831961 8.156878 6.370913 8.573280 7.769759 11.006314 9.503431 11.787053 11.769423 13.192380 13.150923 13.786062 2.547907 3.181919 2.528784 3.091707 4.873409 1.775706 0.000000 11.417744 12.590817 16.841256 5.224937 6.434852 5.753518 9.753040 10.090159 14.575031 4.271887 2.832636 5.319808 2.197242 1.106194 5.689703 6.492717 7.641908 8.874077 6.784656 9.104160 8.148056 11.928974 10.434073 12.490753 12.897826 13.908814 14.258101 14.705565 4.470746 4.824665 2.627169 3.137394 6.289876 3.107743 2.549003 0.000000 12.477142 13.371773 17.730350 6.343424 6.906703 6.775494 10.561760 11.203780 15.555797 4.759092 3.535657 6.100604 2.203763 1.105549 6.488459 7.711435 8.745430 10.068967 8.184553 10.450378 9.582841 12.868953 11.386191 13.468646 13.775461 14.866657 15.127005 15.614384 4.904081 4.955068 3.829092 3.807149 6.930305 2.531224 2.527239 1.787750 0.000000 11.129044 12.730027 16.626278 5.680380 5.777749 5.437402 9.586196 10.285382 14.260981 4.265369 2.840068 5.349375 2.197842 1.106354 5.348976 6.990644 7.912152 9.224489 7.570711 9.685574 8.929793 11.850331 10.411333 12.302941 12.872926 13.679808 14.181741 14.536270 4.791594 4.460158 3.187386 2.601183 6.294809 2.545657 3.107850 1.784953 1.787528 0.000000 4.837001 5.136090 9.194717 2.799616 3.256077 3.162719 2.156751 2.698874 7.420187 4.140088 5.160490 2.626705 6.581494 7.716834 2.706441 2.205883 1.090686 2.160367 3.469101 3.438459 3.923588 4.231805 2.717154 5.053353 5.139561 6.463601 6.501699 7.043496 4.507151 4.502158 5.151334 5.232496 2.208062 6.842370 6.801120 7.759179 8.692434 7.802090 0.000000 7.920343 8.152496 12.550004 2.561212 6.109332 4.684291 6.353098 5.347865 10.709107 4.748733 4.884695 4.022695 6.027249 6.675263 4.792813 2.168895 3.445108 3.922818 1.093346 3.452853 2.191773 7.723621 6.332342 8.473276 8.525851 9.851004 9.867702 10.443625 4.614059 5.801167 4.020655 5.400030 4.501725 6.892110 5.878031 6.114120 7.589426 7.105615 4.364076 0.000000 5.582605 5.472724 8.882207 5.320252 7.428945 6.298877 4.917717 2.649637 7.468966 7.609663 8.265788 6.227397 9.664396 10.528466 6.488001 3.916359 3.458519 2.187804 3.445222 1.096689 2.180596 4.782537 4.033890 5.459522 5.383069 6.564113 6.467186 6.969526 7.644249 8.340978 7.714214 8.491329 6.081012 10.274320 9.655116 10.149089 11.525648 10.750101 4.339393 4.360986 0.000000 7.390577 7.430757 11.357039 4.546990 7.626374 6.147216 6.429268 4.600224 9.745723 6.929538 7.261433 5.863615 8.499911 9.165877 6.400811 3.425730 3.928551 3.433921 2.168549 2.171095 1.095061 6.986639 5.911434 7.679553 7.661098 8.898886 8.852667 9.392073 6.817030 7.883485 6.461940 7.650660 6.044822 9.307740 8.364499 8.589859 10.102894 9.522178 5.018598 2.525131 2.504233 0.000000 3.913910 3.800384 6.782504 5.814265 6.750118 6.153950 3.222916 1.023671 5.431434 7.722516 8.613873 6.212123 10.069533 11.085620 6.196006 4.517975 3.372110 2.083781 4.763054 2.544466 3.950717 2.477697 2.049802 3.254515 3.169002 4.382136 4.280187 4.761065 7.913766 8.186483 8.334951 8.686151 5.803426 10.461182 10.189755 10.920076 12.098611 11.182330 3.707296 5.840972 2.314027 4.641825 0.000000 5.884511 8.107792 10.929136 4.424593 0.995306 2.420240 4.416478 6.016430 8.640906 3.919521 4.409516 3.273939 5.594268 6.473589 1.973783 4.926764 4.592287 5.719146 6.236314 6.885293 7.092138 6.611913 5.475612 6.863644 7.684965 8.100514 8.799053 8.967664 4.922186 3.607983 4.981299 3.774540 3.470635 5.430293 6.339982 6.909651 7.387003 6.087825 3.774357 6.726183 7.790692 8.117371 6.979675 0.000000 6.067469 3.125996 3.115345 9.935309 9.563413 9.991966 5.435854 5.391396 4.624941 11.136074 12.366560 9.776508 13.686904 14.936521 9.695608 8.915858 7.568731 6.738984 9.489567 7.463685 8.827895 3.447431 4.735592 3.904728 2.176901 3.469555 1.091968 2.168415 11.292908 11.178713 12.420057 12.395746 8.963873 13.751623 13.801977 15.032876 15.861395 14.992456 7.284844 10.565056 7.126311 9.497810 5.059999 9.668950 0.000000 2.726122 6.981897 4.308061 9.769892 8.647554 8.392326 5.664096 5.746262 1.018369 11.042415 11.752685 9.589200 13.237398 14.079310 8.716798 8.848006 7.596868 6.926484 9.454935 7.673124 8.915254 4.087557 5.110034 2.679639 4.845713 2.087477 4.569994 3.378709 11.663343 11.127726 11.752906 11.326783 9.277516 13.365182 13.741407 14.122422 15.129515 13.762921 7.283296 10.470524 7.457415 9.602007 5.549341 8.223698 5.518178 0.000000 4.278755 6.959825 2.759128 11.018604 9.935106 9.882211 6.557559 6.613342 1.018203 12.278908 13.119394 10.821792 14.585274 15.521032 10.078961 10.039384 8.716272 7.936858 10.626833 8.652672 9.986639 4.585447 5.922595 3.382797 4.842106 2.086992 4.069251 2.671026 12.818281 12.323243 13.144852 12.763549 10.375639 14.675811 15.025419 15.587802 16.553762 15.257165 8.392021 11.682888 8.311567 10.640374 6.281818 9.579302 4.773187 1.758396 0.000000 0.1390783 0.0354904 0.0312259 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 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 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= 20706 NPrTT= 103431 LenC2= 16342 LenP2D= 49107. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 321 RedAO= T EigKep= 4.30D-04 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 300 300 300 300 300 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1178.10591737927 -1177.94716722284 0.158750156426 -1178.35492477467 -0.407757551828 -1178.50918232794 -0.154257553269 -1178.62144114028 -0.112258812341 -1178.63056910179 -0.009127961505 -1178.63311221636 -0.002543114569 -1178.63371881768 -0.000606601322 -1178.63376294214 -0.000044124463 -1178.63376676950 -0.000003827363 -1178.63376747971 -0.000000710201 -1178.63376753280 -0.000000053089 -1178.63376754125 -0.000000008451 -1178.63376754337 -0.000000002122 -1178.63376754350 -0.000000000135 -1178.63376754347 0.000000000028 -1178.63376754 16 1.150326862616e+03 -7.497789306679e+03 2.787821874515e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 331619 IEndB= 331619 NGot= 939524096 MDV= 939312480 LenX= 939312480 LenY= 939208998 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. 1.35949060e+00 -3.09604323e-01 4.34222985e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 53 53 53 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006013639 0.000076838 0.015335107 -0.007433491 -0.002185250 -0.016125919 0.015213025 0.002677570 0.003831015 -0.010497418 -0.000471144 -0.001504561 0.017625183 0.019590886 -0.016428918 -0.021354322 -0.021849213 0.064836097 -0.046732372 0.061779916 -0.004931166 -0.002509316 0.008472702 -0.000228641 0.002410486 0.002961722 0.004996296 -0.001473392 0.005638721 -0.005856317 0.000753568 -0.002249932 0.003546145 -0.001918445 -0.001890808 -0.005774005 0.000209060 0.000460179 -0.001331620 -0.005276456 0.000447713 0.000986295 0.017395105 0.015356517 -0.053069257 -0.008246201 -0.011915268 0.001921237 -0.001191898 0.012498313 -0.001518296 0.017687503 -0.002684015 0.000069019 0.001393646 -0.000289904 0.000306613 0.002573159 0.001908227 0.000044942 -0.000968217 -0.012731167 0.000616109 -0.017428696 -0.006089470 -0.003987648 0.043438375 -0.068323592 0.004532298 0.010869681 0.002690515 -0.002243955 0.005913268 0.001204450 -0.003482600 0.004801945 -0.000642926 0.009492657 0.003664959 -0.000896653 -0.016697475 -0.004637803 0.000241054 0.004279705 0.002529286 0.000130945 0.001830009 0.000342665 0.000006976 0.001077773 -0.001277415 0.002312914 -0.001960902 -0.001997433 0.000943299 -0.002047007 -0.004052497 0.002743330 0.007883415 0.000600958 0.001429005 0.000047742 0.000372165 -0.000975355 -0.000982083 0.000891757 -0.006400213 0.000496534 -0.006935578 0.001439292 -0.001003318 0.002268965 0.003374641 0.004849608 0.000366156 -0.003157699 0.000551306 -0.004465644 -0.000442680 -0.000108644 0.007063802 -0.003290120 0.000614435 -0.000121427 -0.002844910 0.000182605 -0.000220808 0.003673416 0.000006403 -0.002847082 -0.001717805 0.001655984 -0.002073553 -0.000175966 0.003889759 -0.003634048 -0.000934004 0.002640599 0.004922432 0.000098953 -0.001237375 0.068323592 0.013471733 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1178.65362583072 -1178.65390907091 -0.000283240198 -1178.65390467933 0.000004391580 -1178.65391169230 -0.000007012964 -1178.65391185551 -0.000000163212 -1178.65391204356 -0.000000188048 -1178.65391205383 -0.000000010276 -1178.65391205480 -0.000000000970 -1178.65391205492 -0.000000000118 -1178.65391205495 -0.000000000026 -1178.65391205 10 1.149150063291e+03 -7.428176179195e+03 2.753707735834e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 331619 IEndB= 331619 NGot= 939524096 MDV= 939312480 LenX= 939312480 LenY= 939208998 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 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-9.976370 -9.970849 -9.967697 -9.962419 -9.956208 -9.943703 -9.913149 -9.909669 -9.905006 -9.903689 -9.902646 -9.888689 -9.886599 -9.877622 -1.021719 -0.973952 -0.968096 -0.941629 -0.879212 -0.877023 -0.809885 -0.779089 -0.742411 -0.736693 -0.716955 -0.700679 -0.687715 -0.674104 -0.660756 -0.656545 -0.643004 -0.635501 -0.602896 -0.584579 -0.571451 -0.563627 -0.558165 -0.542275 -0.530387 -0.518889 -0.508724 -0.507073 -0.492906 -0.460355 -0.450139 -0.445017 -0.441863 -0.439409 -0.424987 -0.417471 -0.412936 -0.410311 -0.400088 -0.394619 -0.387252 -0.383745 -0.382736 -0.371527 -0.368280 -0.362748 -0.360424 -0.350733 -0.340376 -0.340022 -0.336730 -0.331020 -0.326372 -0.320352 -0.317317 -0.307341 -0.301430 -0.298032 -0.295574 -0.285559 -0.280428 -0.277885 -0.273165 -0.266048 -0.262810 -0.259678 -0.255126 -0.243835 -0.242348 -0.236928 -0.234458 -0.218796 -0.213174 -0.197780 -0.192912 -0.109955 -0.074476 -0.071202 -0.068766 -0.060607 -0.056779 -0.053519 -0.032411 -0.010835 0.012285 0.013699 0.022482 0.034480 0.037169 0.038772 0.044829 0.049685 0.051380 0.055873 0.064188 0.067413 0.080084 0.084627 0.089964 0.096806 0.103526 0.104149 0.112459 0.116055 0.124641 0.131571 0.134628 0.137907 0.146596 0.152024 0.153806 0.160698 0.163578 0.168405 0.170978 0.174452 0.179406 0.182836 0.188950 0.193297 0.197252 0.202942 0.204227 0.206983 0.214559 0.220743 0.230553 0.233186 0.235471 0.251840 0.257040 0.260415 0.264490 0.268844 0.270676 0.278744 0.281655 0.286746 0.290096 0.293406 0.301355 0.305857 0.309212 0.318049 0.319375 0.326180 0.331786 0.335354 0.340593 0.347576 0.348931 0.351857 0.360594 0.366431 0.370717 0.375612 0.379488 0.383806 0.386228 0.392019 0.392511 0.395259 0.396606 0.399158 0.402072 0.410183 0.418311 0.419724 0.425077 0.430422 0.435025 0.439239 0.447042 0.452668 0.456567 0.463192 0.468298 0.471286 0.477007 0.482459 0.488209 0.494172 0.499778 0.504366 0.516391 0.522282 0.526360 0.534499 0.553305 0.557074 0.587075 0.592650 0.603483 0.610305 0.614640 0.617790 0.626941 0.643600 0.655239 0.664884 0.682558 0.685186 0.695982 0.704021 0.738221 0.747802 0.751204 0.766547 0.773662 0.792491 0.799780 0.802389 0.811036 0.824868 0.836392 0.843962 0.857643 0.864331 0.869729 0.880513 0.888244 0.903074 0.924478 0.931817 0.947139 0.950111 0.955636 0.965664 0.972201 0.980420 0.992538 1.000787 1.009463 1.021417 1.032325 1.036487 1.048923 1.060153 1.076030 1.081881 1.092707 1.113460 1.115015 1.126750 1.142955 1.148384 1.162282 1.166811 1.177792 1.182654 1.195085 1.209843 1.228042 1.239618 1.263831 1.296106 1.308140 1.333089 1.356575 1.417180 1.424961 1.447119 1.470423 1.507474 1.638309 1.711854 1.757752 1.855867 12.738298 13.703691 13.982633 22.253024 22.310946 22.398167 22.513794 22.526942 22.540337 22.553558 22.559859 22.574043 22.588496 22.624050 22.633785 22.652559 22.660441 22.665649 22.682948 22.701576 22.780092 22.783167 31.482956 31.498289 41.461187 41.540651 41.553174 41.583816 29.115964 29.115567 29.116615 29.116938 22.044186 22.045822 15.956498 15.956067 15.956788 15.957933 15.956538 15.956966 15.956708 15.956148 15.956307 15.953105 15.954253 15.955944 15.954638 15.956627 15.952566 15.954333 15.958912 15.957890 15.957666 2.500670 2.530059 2.457669 2.867740 1.860838 2.071626 1.571645 1.580229 1.469890 1.434842 1.382874 1.470357 1.529736 1.644887 0.722479 1.036469 0.953547 1.520479 1.624860 1.661215 1.397434 1.426168 1.505905 1.657008 1.511727 1.261028 1.378083 1.503748 1.600140 1.398035 1.533852 1.354539 1.398148 1.654499 1.542186 1.339958 1.176591 1.993561 1.412753 1.126419 1.063274 1.353719 1.260782 1.227520 2.151929 1.363703 1.352774 1.810202 1.468748 1.380453 1.139508 1.153222 1.411361 1.298560 1.301366 1.259033 1.497266 1.857371 0.973897 1.293165 2.209283 1.394031 1.500259 1.151017 0.622391 1.205744 0.648831 0.630134 0.632806 2.350421 1.113886 2.145845 1.537988 1.332727 1.696945 1.264570 1.510513 1.444935 1.481357 1.659348 2.180528 1.621372 1.547244 1.775722 0.631686 0.634813 0.981669 0.312997 0.409719 0.601758 0.372526 0.528306 0.432187 1.004567 1.326674 1.682147 1.044698 1.226973 1.016486 1.302457 1.410559 1.453018 1.594405 1.381084 1.309309 1.561059 1.457311 1.234980 1.836400 1.401834 1.467459 1.468805 1.655695 1.440547 1.762541 1.561507 1.613912 1.109977 1.260431 1.455790 1.502353 1.281219 1.288948 1.366897 1.472726 1.647676 1.395759 1.408892 1.539969 1.504660 1.411752 1.749787 1.360221 1.497401 1.325558 1.294366 1.283939 1.488915 1.568284 1.309540 1.300625 1.826503 1.691230 1.339271 1.437326 1.787185 1.461156 1.568571 1.970898 1.646701 2.151210 1.668499 1.637574 1.780971 1.578520 1.650342 1.968124 1.720380 2.407052 2.081087 2.134768 2.009667 2.002693 1.849710 2.129076 2.117193 1.807283 1.907542 1.798288 1.815121 2.028433 2.020245 2.148808 1.846614 1.804673 2.359640 1.973408 1.791039 1.969855 2.158817 2.741806 2.485682 2.430870 2.134937 1.995264 2.007186 1.948516 1.978526 3.256999 2.241927 2.289749 2.249956 2.353147 1.984777 2.965828 2.948965 2.364540 1.934011 2.117776 2.325126 2.247060 2.803639 2.512668 2.286005 1.426383 2.133879 2.431193 2.410310 2.095523 1.685006 2.579695 1.735143 2.221377 2.583229 2.570249 2.507117 2.952399 2.701310 2.856361 2.775910 2.335317 2.760761 2.920194 3.004308 2.959534 2.737615 3.021180 2.957589 2.830035 2.742059 2.919075 2.463695 2.580035 2.895474 2.656621 2.800337 2.777371 2.896509 2.603224 2.646353 2.648232 2.765799 2.790608 2.649107 2.658106 2.711517 2.776720 2.897516 2.269139 2.652897 2.486891 2.666910 2.192571 2.728332 2.819380 2.803505 2.615846 2.942937 2.482042 2.861125 3.648200 3.297568 3.083719 3.489545 4.854078 5.076630 5.141936 5.433488 2.845657 2.937285 2.995628 57.389507 57.402879 57.406153 57.381719 57.408701 57.376610 57.391390 57.402798 57.391935 57.393932 57.399430 57.372071 57.389169 57.371354 57.382969 57.374855 57.398691 57.383585 57.380434 80.070626 80.067961 105.852816 105.841957 105.840810 105.840112 1.149150063291D+03 PT9852.800S 2017-11-20T01:11:34.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 I I I O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.153864 0.150926 0.136168 -0.272033 -0.412572 -0.175070 -0.162656 -0.439351 -0.687196 -0.444574 -0.360971 -0.126203 -0.350235 -0.711298 0.134398 0.401725 -0.463737 0.519599 -0.437946 -0.494902 -0.165445 0.526615 0.013731 -0.743463 -0.597114 0.849888 -0.085059 -0.625811 0.224427 0.210868 0.223818 0.221279 0.277482 0.191394 0.194421 0.216008 0.216649 0.217276 0.344683 0.260244 0.230678 0.228529 0.328576 0.381911 0.271192 0.313731 0.315553 0.00000 -14.03426 -10.04004 -10.02556 -9.99689 -9.97838 -9.97826 -9.97637 -9.97085 -9.96770 -9.96242 -9.95621 -9.94370 -9.91315 -9.90967 -9.90501 -9.90369 -9.90265 -9.88869 -9.88660 -9.87762 -1.02172 -0.97395 -0.96810 -0.94163 -0.87921 -0.87702 -0.80988 -0.77909 -0.74241 -0.73669 -0.71696 -0.70068 -0.68771 -0.67410 -0.66076 -0.65654 -0.64300 -0.63550 -0.60290 -0.58458 -0.57145 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0.29010 0.29341 0.30136 0.30586 0.30921 0.31805 0.31937 0.32618 0.33179 0.33535 0.34059 0.34758 0.34893 0.35186 0.36059 0.36643 0.37072 0.37561 0.37949 0.38381 0.38623 0.39202 0.39251 0.39526 0.39661 0.39916 0.40207 0.41018 0.41831 0.41972 0.42508 0.43042 0.43503 0.43924 0.44704 0.45267 0.45657 0.46319 0.46830 0.47129 0.47701 0.48246 0.48821 0.49417 0.49978 0.50437 0.51639 0.52228 0.52636 0.53450 0.55331 0.55707 0.58708 0.59265 0.60348 0.61031 0.61464 0.61779 0.62694 0.64360 0.65524 0.66488 0.68256 0.68519 0.69598 0.70402 0.73822 0.74780 0.75120 0.76655 0.77366 0.79249 0.79978 0.80239 0.81104 0.82487 0.83639 0.84396 0.85764 0.86433 0.86973 0.88051 0.88824 0.90307 0.92448 0.93182 0.94714 0.95011 0.95564 0.96566 0.97220 0.98042 0.99254 1.00079 1.00946 1.02142 1.03233 1.03649 1.04892 1.06015 1.07603 1.08188 1.09271 1.11346 1.11502 1.12675 1.14295 1.14838 1.16228 1.16681 1.17779 1.18265 1.19508 1.20984 1.22804 1.23962 1.26383 1.29611 1.30814 1.33309 1.35657 1.41718 1.42496 1.44712 1.47042 1.50747 1.63831 1.71185 1.75775 1.85587 12.73830 13.70369 13.98263 22.25302 22.31095 22.39817 22.51379 22.52694 22.54034 22.55356 22.55986 22.57404 22.58850 22.62405 22.63379 22.65256 22.66044 22.66565 22.68295 22.70158 22.78009 22.78317 31.48296 31.49829 41.46119 41.54065 41.55317 41.58382 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 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1.13987 1.02531 0.33772 0.29534 0.36811 1.15916 0.83106 0.82689 0.74744 0.98169 0.98262 1.15191 0.16771 0.09735 0.47232 1.15903 0.83134 0.81439 0.75895 0.99983 1.19499 0.96266 0.23589 0.52745 0.19287 1.17429 0.81412 0.72411 0.65827 0.83061 0.92871 0.90369 0.02680 0.18974 0.17186 1.17428 0.81426 0.72364 0.61894 0.85399 0.92798 0.88042 0.04421 0.19298 0.12250 1.17441 0.81396 0.74202 0.61532 0.95170 0.70270 0.90648 0.10257 0.01056 0.09760 1.17431 0.81429 0.72388 0.61055 0.85461 0.91067 0.88516 0.05576 0.17863 0.13842 1.17426 0.81436 0.72462 0.68657 0.89259 0.91617 0.89124 0.18466 0.23004 0.18360 1.17468 0.81387 0.81080 0.25582 0.72751 0.79015 0.90396 0.18555 0.08843 0.09951 1.17446 0.81392 0.77692 0.30099 0.81950 0.90735 0.80465 -0.00828 -0.19573 0.19228 1.17423 0.81403 0.74279 0.56386 0.88806 0.96289 0.81351 0.04737 0.18519 0.26389 1.17439 0.81399 0.76470 0.32335 0.82734 0.93243 0.81106 -0.14522 -0.21350 0.19231 1.17432 0.81411 0.74761 0.56321 0.94285 0.89879 0.79300 0.14549 0.09705 0.24642 1.17431 0.81413 0.74352 0.56183 0.92901 0.89727 0.81151 0.18576 0.09314 0.27021 1.17441 0.81415 0.75691 0.51230 0.91062 0.94219 0.75267 -0.06768 0.13112 0.24378 1.17432 0.81384 0.75183 0.41914 0.90148 0.81541 0.89284 0.00416 0.17763 -0.39907 1.17448 0.81393 0.77983 0.32347 0.90154 0.84166 0.75519 0.08146 0.10206 0.19664 1.17445 0.81389 0.72793 0.77805 0.85097 0.86850 0.81738 0.11155 0.32102 0.22318 1.17447 0.81391 0.73356 0.72749 0.89380 0.84476 0.79796 0.17821 0.30104 0.08150 1.17438 0.81403 0.76631 0.27425 0.90089 0.80606 0.86418 -0.43859 0.13212 -0.12344 1.17439 0.81402 0.75935 0.49167 0.90796 0.77665 0.93238 -0.02028 0.18277 0.09495 1.17447 0.81399 0.73420 0.73832 0.75679 0.86342 0.91816 0.06531 0.30454 0.20730 0.51041 0.26639 0.51007 0.26804 0.51108 0.26432 0.51402 0.28722 0.51015 0.22370 0.51410 0.29508 0.51399 0.28981 0.51065 0.27579 0.51143 0.27338 0.51075 0.27782 0.50574 0.17251 0.51152 0.23466 0.51473 0.26001 0.51566 0.25620 0.49285 0.17500 0.47145 0.14526 0.51137 0.21684 0.48531 0.20160 0.48609 0.19864 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 I I I O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.138608 0.136739 0.119488 -0.280597 -0.412593 -0.203504 -0.208756 -0.418144 -0.677399 -0.422207 -0.353213 -0.117310 -0.346278 -0.698116 0.149697 0.413931 -0.455835 0.519145 -0.422848 -0.480685 -0.170473 0.448428 0.029749 -0.686914 -0.546709 0.829791 -0.113865 -0.576508 0.223203 0.221896 0.224607 0.198759 0.266154 0.190825 0.196201 0.213562 0.215190 0.211434 0.321747 0.253822 0.225253 0.228142 0.332149 0.383291 0.271785 0.313088 0.315270 0.00000 1.02504507e+00 -2.81174599e-01 5.04932654e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6054 -0.7147 1.2834 2.9910 -178.2193 -199.2750 -202.3550 -5.3889 16.7505 8.2660 15.0638 -5.9919 -9.0719 -5.3889 16.7505 8.2660 -380.3843 -58.5498 105.8119 -207.7439 50.6488 75.1172 -121.6604 22.4503 52.1711 12.0761 -24662.8088 -2353.1710 -3116.2918 -197.2552 854.5992 -534.6288 -213.9433 439.6050 -218.8522 -4873.6447 -4779.6243 -1024.1137 38.4726 70.3284 -147.4148 0 -1178.6539121 7.188E-9 3.801E-5 11.1995549,-4.454823,-6.7447319,-4.006514,12.4535934,6.1455892 C01 [X(C19H19I3N2O4)] 1.0250451 -0.2811746 0.5049327 @ -0.000000705 0.000013403 -0.000001511 0.000003927 -0.000003335 0.000019240 0.000011228 -0.000003377 -0.000009964 -0.000017188 -0.000057797 0.000095000 0.000025127 -0.000120506 0.000040264 0.000044106 0.000115018 -0.000098775 0.000058543 0.000031251 0.000014731 0.000046710 -0.000029922 -0.000006832 -0.000017508 -0.000018590 0.000005855 0.000075726 -0.000038978 -0.000003314 0.000005297 0.000009042 0.000012980 0.000089896 0.000070523 0.000000795 -0.000011758 0.000004062 -0.000030526 0.000001188 0.000002262 0.000008642 -0.000136710 -0.000064830 0.000023772 0.000050085 0.000092650 -0.000072349 -0.000145613 -0.000012413 0.000035251 -0.000060893 -0.000016612 0.000019747 -0.000039747 -0.000024920 -0.000014238 0.000024375 -0.000028513 -0.000009979 0.000002129 0.000010101 0.000020120 -0.000097389 0.000048755 0.000045828 0.000087524 0.000004192 -0.000054985 0.000029514 -0.000033613 -0.000042523 0.000031693 0.000013901 -0.000008208 0.000023132 0.000024184 0.000066591 -0.000003001 -0.000010870 0.000021398 -0.000049154 -0.000005907 -0.000017949 -0.000018066 0.000006955 -0.000018679 -0.000001009 -0.000002074 -0.000010266 0.000002717 -0.000009767 0.000017336 -0.000006186 -0.000016718 0.000001863 0.000029412 -0.000017013 -0.000021431 -0.000004744 -0.000006380 0.000004088 0.000010238 0.000005064 0.000002856 -0.000000814 0.000022140 -0.000011520 0.000023745 -0.000006482 0.000000668 -0.000007422 -0.000013247 -0.000023794 -0.000014779 0.000017069 -0.000006420 0.000016994 -0.000006591 -0.000008060 -0.000018465 0.000021196 0.000007208 -0.000010019 0.000005421 -0.000008361 -0.000007628 0.000000337 -0.000000730 -0.000002715 0.000020183 0.000015371 0.000001216 0.000006823 -0.000002626 -0.000006798 -0.000000760 -0.000000867 -0.000016211 0.000004683 0.000004304 700.9277100000006 AuxInfo=1/0/N:14,13,11,21,20,19,10,17,27,18,16,25,28,12,22,24,26,23,15,2,3,1,9,8,7,5,6,4/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,25.1,27.1/rA:47IIIOOO1O1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s4s10;s11;s13;s5s6s12;s4;s16;s8s17;s16;s18;s19s20;;s7s8s22;s1s22;s2s22;s9s24;s25;s3s26s27;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s17;s19;s20;s21;s8;s5;s27;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000211233 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H19I3N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 700.9277100000006 0 1 AuxInfo=1/0/N:14,13,11,21,20,19,10,17,27,18,16,25,28,12,22,24,26,23,15,2,3,1,9,8,7,5,6,4/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,25.1,27.1/rA:47IIIOOO1O1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s4s10;s11;s13;s5s6s12;s4;s16;s8s17;s16;s18;s19s20;;s7s8s22;s1s22;s2s22;s9s24;s25;s3s26s27;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s17;s19;s20;s21;s8;s5;s27;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26920.inp" -scrdir="/scratch/" chk=000211233-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000211233 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 47 127 127 127 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 5 5 5 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000189 0.000063 0.058946 0.017658 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.225215e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2346.6644749414 321 733 321 100 100 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 0 700.9277100000006 AuxInfo=1/0/N:14,13,11,21,20,19,10,17,27,18,16,25,28,12,22,24,26,23,15,2,3,1,9,8,7,5,6,4/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,25.1,27.1/rA:47IIIOOO1O1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s4s10;s11;s13;s5s6s12;s4;s16;s8s17;s16;s18;s19s20;;s7s8s22;s1s22;s2s22;s9s24;s25;s3s26s27;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s17;s19;s20;s21;s8;s5;s27;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.201777 0.000000 6.205484 6.097972 0.000000 7.134708 7.478437 11.928823 0.000000 6.241868 7.714107 11.091116 3.676083 0.000000 5.717395 8.221598 11.340590 2.865977 2.328569 0.000000 3.691891 3.860773 7.209718 4.949555 4.216194 4.653259 0.000000 3.772399 3.774569 7.215672 4.968330 5.747804 5.275349 2.356900 0.000000 3.275084 6.401730 3.303383 10.021662 8.984421 8.874325 5.643644 5.701722 0.000000 8.475104 8.634990 13.158450 2.416399 3.034876 3.470592 5.949048 6.762821 11.301251 0.000000 9.099718 9.962925 14.225506 2.991770 3.757509 3.542865 7.057891 7.694716 12.120282 1.543891 0.000000 7.011336 7.386872 11.730808 1.463015 2.393274 2.503320 4.537282 5.247226 9.837051 1.545700 2.598138 0.000000 10.606874 11.180119 15.631082 4.363349 4.959687 5.035606 8.433578 9.146116 13.593778 2.560850 1.545472 3.960896 0.000000 11.413818 12.510914 16.745226 5.376450 6.004742 5.703958 9.605537 10.198026 14.518685 3.942900 2.571228 5.168400 1.543794 0.000000 6.114237 7.702553 11.289739 2.474510 1.401833 1.244649 4.265411 5.226655 9.085839 2.546652 3.075994 1.537757 4.523312 5.483517 0.000000 6.275131 6.547674 10.893883 1.407323 4.296128 3.274501 4.269345 3.757142 9.053283 3.736618 4.374250 2.473041 5.767419 6.727547 3.126006 0.000000 5.115474 5.347719 9.513338 2.486188 4.065685 3.413305 2.908169 2.485327 7.740710 4.392750 5.262341 2.901243 6.700298 7.752420 3.197292 1.412798 0.000000 4.651255 4.734072 8.639151 3.753601 5.315964 4.529952 3.012044 1.425916 6.994847 5.796824 6.623561 4.317994 8.064259 9.065647 4.508828 2.434823 1.418095 0.000000 6.945963 7.147587 11.458263 2.379556 5.650243 4.314186 5.351785 4.254635 9.658715 4.767409 5.152359 3.731823 6.439979 7.225289 4.395094 1.414914 2.465694 2.829750 0.000000 5.511907 5.518171 9.323428 4.223907 6.466125 5.337257 4.406233 2.431098 7.747547 6.519607 7.173614 5.151567 8.571501 9.455153 5.473047 2.819675 2.464927 1.418225 2.452894 0.000000 6.601918 6.685582 10.731067 3.678523 6.591868 5.234251 5.391527 3.725962 9.061070 6.075258 6.530321 4.903160 7.843401 8.616375 5.412508 2.432612 2.833490 2.441912 1.408292 1.410968 0.000000 3.104551 3.131851 4.985566 6.944910 6.563677 6.649990 2.437466 2.431556 3.764944 8.289334 9.338478 6.818416 10.762042 11.879803 6.520904 5.936475 4.540279 3.821693 6.635617 4.820240 6.152314 0.000000 3.285556 3.361999 6.508331 5.423747 5.300078 5.312049 1.265612 1.386870 5.012750 6.809691 7.851852 5.323534 9.277377 10.399355 5.120505 4.452088 3.043858 2.535931 5.259790 3.763781 4.968373 1.524488 0.000000 2.162782 4.450059 4.447850 7.715453 7.013115 6.940831 3.293485 3.333437 2.464050 9.053782 9.967482 7.566909 11.433182 12.446240 7.007521 6.728700 5.370857 4.659874 7.401153 5.571579 6.890172 1.413943 2.550450 0.000000 4.437736 2.152798 4.416803 7.811960 7.546776 7.841936 3.346394 3.301282 4.249872 9.086985 10.259919 7.679036 11.619635 12.827165 7.573346 6.797890 5.427466 4.659041 7.442659 5.540227 6.887856 1.417547 2.560915 2.433757 0.000000 3.108095 5.022513 3.124055 9.145693 8.308050 8.316005 4.601777 4.638298 1.379406 10.443713 11.374716 8.972560 12.830802 13.847888 8.389484 8.146162 6.785405 6.008588 8.774066 6.819641 8.176051 2.501995 3.889399 1.434298 2.870473 0.000000 4.975508 3.080433 3.077143 9.200169 8.748536 9.071538 4.607675 4.577947 3.748089 10.447006 11.611650 9.041841 12.975927 14.174041 8.851375 8.174255 6.799522 5.974243 8.779522 6.761109 8.143183 2.458072 3.858524 2.812765 1.411383 2.486396 0.000000 4.438300 4.412335 2.156855 9.772019 9.068085 9.263681 5.095434 5.099662 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14.037080 2.792934 2.178739 4.220476 1.109307 2.181514 5.096280 5.817929 6.831961 8.156877 6.370912 8.573279 7.769759 11.006314 9.503431 11.787053 11.769423 13.192380 13.150923 13.786061 2.547907 3.181920 2.528784 3.091707 4.873409 1.775707 0.000000 11.417745 12.590816 16.841257 5.224937 6.434853 5.753518 9.753040 10.090160 14.575032 4.271887 2.832636 5.319808 2.197242 1.106194 5.689703 6.492717 7.641908 8.874077 6.784656 9.104160 8.148057 11.928974 10.434074 12.490753 12.897827 13.908814 14.258101 14.705564 4.470746 4.824665 2.627170 3.137395 6.289876 3.107743 2.549003 0.000000 12.477142 13.371772 17.730350 6.343424 6.906704 6.775493 10.561760 11.203780 15.555797 4.759092 3.535657 6.100604 2.203762 1.105548 6.488459 7.711435 8.745430 10.068966 8.184553 10.450378 9.582841 12.868954 11.386191 13.468646 13.775461 14.866656 15.127005 15.614384 4.904081 4.955068 3.829092 3.807149 6.930305 2.531224 2.527240 1.787750 0.000000 11.129045 12.730026 16.626279 5.680380 5.777749 5.437402 9.586197 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0.000000 5.582606 5.472724 8.882207 5.320252 7.428945 6.298878 4.917717 2.649637 7.468966 7.609663 8.265788 6.227397 9.664396 10.528466 6.488001 3.916359 3.458519 2.187805 3.445222 1.096690 2.180596 4.782538 4.033890 5.459522 5.383070 6.564114 6.467186 6.969526 7.644249 8.340979 7.714214 8.491329 6.081012 10.274320 9.655116 10.149089 11.525648 10.750102 4.339393 4.360986 0.000000 7.390578 7.430757 11.357040 4.546991 7.626375 6.147217 6.429268 4.600225 9.745723 6.929539 7.261433 5.863615 8.499912 9.165878 6.400811 3.425730 3.928551 3.433921 2.168549 2.171095 1.095062 6.986640 5.911434 7.679553 7.661099 8.898886 8.852667 9.392072 6.817030 7.883486 6.461940 7.650660 6.044822 9.307741 8.364498 8.589859 10.102895 9.522178 5.018599 2.525131 2.504233 0.000000 3.913910 3.800384 6.782505 5.814265 6.750117 6.153949 3.222915 1.023671 5.431433 7.722516 8.613873 6.212122 10.069533 11.085620 6.196006 4.517975 3.372109 2.083781 4.763053 2.544465 3.950716 2.477698 2.049802 3.254516 3.169003 4.382136 4.280187 4.761065 7.913766 8.186482 8.334951 8.686150 5.803426 10.461182 10.189755 10.920076 12.098610 11.182330 3.707295 5.840972 2.314027 4.641825 0.000000 5.884511 8.107791 10.929136 4.424593 0.995305 2.420240 4.416477 6.016430 8.640906 3.919521 4.409515 3.273939 5.594268 6.473589 1.973783 4.926764 4.592287 5.719145 6.236313 6.885292 7.092137 6.611913 5.475612 6.863644 7.684965 8.100513 8.799052 8.967664 4.922186 3.607982 4.981298 3.774540 3.470635 5.430293 6.339982 6.909651 7.387003 6.087825 3.774357 6.726182 7.790692 8.117371 6.979674 0.000000 6.067470 3.125996 3.115345 9.935309 9.563413 9.991967 5.435854 5.391396 4.624941 11.136074 12.366560 9.776508 13.686904 14.936522 9.695608 8.915859 7.568732 6.738985 9.489567 7.463685 8.827895 3.447431 4.735592 3.904729 2.176901 3.469556 1.091969 2.168416 11.292907 11.178713 12.420057 12.395745 8.963872 13.751623 13.801977 15.032877 15.861394 14.992456 7.284845 10.565056 7.126311 9.497810 5.059999 9.668950 0.000000 2.726123 6.981897 4.308061 9.769893 8.647555 8.392327 5.664096 5.746262 1.018369 11.042416 11.752685 9.589200 13.237399 14.079310 8.716798 8.848006 7.596869 6.926485 9.454935 7.673125 8.915254 4.087557 5.110034 2.679639 4.845713 2.087477 4.569994 3.378709 11.663343 11.127726 11.752906 11.326783 9.277517 13.365183 13.741407 14.122423 15.129515 13.762922 7.283296 10.470524 7.457416 9.602008 5.549341 8.223698 5.518179 0.000000 4.278755 6.959824 2.759128 11.018605 9.935106 9.882212 6.557559 6.613342 1.018203 12.278909 13.119394 10.821792 14.585274 15.521032 10.078961 10.039385 8.716272 7.936859 10.626833 8.652672 9.986639 4.585447 5.922596 3.382798 4.842106 2.086992 4.069251 2.671027 12.818281 12.323243 13.144852 12.763549 10.375639 14.675812 15.025419 15.587803 16.553762 15.257166 8.392022 11.682888 8.311568 10.640374 6.281818 9.579302 4.773187 1.758396 0.000000 C19H19I3N2O4 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 0 700.9277100000006 AuxInfo=1/0/N:14,13,11,21,20,19,10,17,27,18,16,25,28,12,22,24,26,23,15,2,3,1,9,8,7,5,6,4/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,25.1,27.1/rA:47IIIOOO1O1NNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s4s10;s11;s13;s5s6s12;s4;s16;s8s17;s16;s18;s19s20;;s7s8s22;s1s22;s2s22;s9s24;s25;s3s26s27;s10;s10;s11;s11;s12;s13;s13;s14;s14;s14;s17;s19;s20;s21;s8;s5;s27;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1390783 0.0354904 0.0312259 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= 20706 NPrTT= 103431 LenC2= 16342 LenP2D= 49107. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 321 RedAO= T EigKep= 4.30D-04 NBF= 321 NBsUse= 321 1.00D-06 EigRej= -1.00D+00 NBFU= 321 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 300 300 300 300 300 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1178.13941436039 -1177.63228669981 0.507127660578 -1178.12564372271 -0.493357022900 -1176.78474085375 1.340902868963 -1178.56572236871 -1.780981514963 -1178.57246681862 -0.006744449910 -1178.64647913665 -0.074012318035 -1178.65249006033 -0.006010923675 -1178.65362462078 -0.001134560449 -1178.65383106407 -0.000206443292 -1178.65384793553 -0.000016871462 -1178.65385121219 -0.000003276662 -1178.65385181199 -0.000000599798 -1178.65385192803 -0.000000116036 -1178.65385195542 -0.000000027397 -1178.65385195902 -0.000000003592 -1178.65385195969 -0.000000000671 -1178.65385195971 -0.000000000020 -1178.65385195977 -0.000000000064 -1178.65385196 19 1.149150370207e+03 -7.428177263559e+03 2.753708566450e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 332143 IEndB= 332143 NGot= 939524096 MDV= 939311956 LenX= 939311956 LenY= 939208474 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. 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= 939523301 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. 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= 660000000 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.21D-14 1.00D-09 XBig12= 7.57D+02 1.18D+01. AX will form 144 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.21D-14 1.00D-09 XBig12= 2.06D+02 2.35D+00. 141 vectors produced by pass 2 Test12= 2.21D-14 1.00D-09 XBig12= 1.02D+00 1.61D-01. 141 vectors produced by pass 3 Test12= 2.21D-14 1.00D-09 XBig12= 1.65D-03 4.02D-03. 108 vectors produced by pass 4 Test12= 2.21D-14 1.00D-09 XBig12= 5.53D-07 6.77D-05. 20 vectors produced by pass 5 Test12= 2.21D-14 1.00D-09 XBig12= 8.00D-11 9.62D-07. 3 vectors produced by pass 6 Test12= 2.21D-14 1.00D-09 XBig12= 1.01D-14 5.85D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 698 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 325.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 452.199 14.981 300.754 23.669 -0.916 222.230 696.835 26.828 562.780 39.890 -15.112 438.409 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8743.300S 2017-11-20T01:48:21.000+01:00 -18.81420 -18.79513 -18.77253 -18.75557 -14.05679 -14.03426 -10.04003 -10.02555 -9.99688 -9.97838 -9.97826 -9.97636 -9.97084 -9.96771 -9.96242 -9.95619 -9.94369 -9.91315 -9.90968 -9.90500 -9.90369 -9.90265 -9.88869 -9.88660 -9.87762 -1.02172 -0.97395 -0.96809 -0.94163 -0.87920 -0.87702 -0.80988 -0.77909 -0.74240 -0.73668 -0.71694 -0.70068 -0.68771 -0.67410 -0.66074 -0.65653 -0.64299 -0.63550 -0.60289 -0.58458 -0.57145 -0.56362 -0.55816 -0.54227 -0.53038 -0.51889 -0.50872 -0.50707 -0.49290 -0.46035 -0.45013 -0.44502 -0.44185 -0.43941 -0.42498 -0.41747 -0.41293 -0.41031 -0.40009 -0.39461 -0.38724 -0.38374 -0.38273 -0.37153 -0.36827 -0.36275 -0.36043 -0.35073 -0.34038 -0.34002 -0.33672 -0.33101 -0.32637 -0.32035 -0.31731 -0.30734 -0.30143 -0.29803 -0.29557 -0.28556 -0.28043 -0.27788 -0.27317 -0.26604 -0.26281 -0.25967 -0.25511 -0.24381 -0.24234 -0.23692 -0.23444 -0.21879 -0.21317 -0.19777 -0.19291 -0.10995 -0.07446 -0.07119 -0.06876 -0.06060 -0.05678 -0.05351 -0.03241 -0.01084 0.01230 0.01369 0.02250 0.03451 0.03718 0.03882 0.04482 0.04977 0.05141 0.05592 0.06419 0.06742 0.08009 0.08465 0.08999 0.09682 0.10353 0.10415 0.11246 0.11609 0.12464 0.13157 0.13464 0.13791 0.14660 0.15204 0.15381 0.16070 0.16358 0.16841 0.17098 0.17445 0.17941 0.18284 0.18896 0.19330 0.19727 0.20295 0.20424 0.20699 0.21458 0.22075 0.23055 0.23318 0.23550 0.25188 0.25702 0.26043 0.26451 0.26889 0.27075 0.27875 0.28167 0.28674 0.29010 0.29339 0.30136 0.30589 0.30921 0.31809 0.31938 0.32619 0.33179 0.33540 0.34058 0.34757 0.34893 0.35186 0.36058 0.36643 0.37070 0.37565 0.37949 0.38379 0.38624 0.39203 0.39251 0.39527 0.39661 0.39913 0.40206 0.41017 0.41831 0.41972 0.42509 0.43043 0.43502 0.43924 0.44703 0.45267 0.45657 0.46321 0.46831 0.47129 0.47702 0.48245 0.48822 0.49417 0.49979 0.50439 0.51638 0.52229 0.52637 0.53449 0.55332 0.55708 0.58708 0.59267 0.60349 0.61032 0.61463 0.61779 0.62693 0.64363 0.65523 0.66485 0.68259 0.68519 0.69599 0.70403 0.73822 0.74780 0.75122 0.76656 0.77366 0.79249 0.79983 0.80238 0.81105 0.82488 0.83641 0.84394 0.85765 0.86432 0.86974 0.88050 0.88823 0.90307 0.92449 0.93182 0.94715 0.95010 0.95563 0.96566 0.97221 0.98042 0.99254 1.00081 1.00944 1.02142 1.03233 1.03649 1.04893 1.06016 1.07605 1.08189 1.09271 1.11348 1.11506 1.12674 1.14298 1.14841 1.16233 1.16687 1.17781 1.18265 1.19512 1.20985 1.22801 1.23962 1.26383 1.29610 1.30813 1.33308 1.35654 1.41718 1.42496 1.44712 1.47043 1.50749 1.63832 1.71187 1.75777 1.85586 12.73832 13.70373 13.98267 22.25303 22.31094 22.39817 22.51380 22.52694 22.54035 22.55356 22.55986 22.57405 22.58850 22.62405 22.63379 22.65256 22.66045 22.66565 22.68295 22.70157 22.78009 22.78317 31.48296 31.49829 41.46119 41.54066 41.55318 41.58382 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 I I I O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.138956 0.136814 0.119387 -0.280628 -0.412609 -0.203523 -0.208923 -0.418305 -0.677383 -0.422282 -0.353134 -0.117056 -0.346312 -0.698114 0.149678 0.413907 -0.456027 0.519183 -0.422843 -0.480594 -0.170394 0.448596 0.030124 -0.687403 -0.546657 0.829819 -0.113971 -0.576496 0.223195 0.221878 0.224586 0.198721 0.266130 0.190835 0.196204 0.213557 0.215190 0.211427 0.321706 0.253824 0.225238 0.228124 0.332163 0.383287 0.271795 0.313055 0.315273 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 28 I I I O O O O N N C C C C C C C C C C C C C C C C C C C 0.138956 0.136814 0.119387 -0.280628 -0.029322 -0.203523 -0.208923 -0.086142 -0.049055 0.022791 0.070173 0.149075 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.6291 12.7230 14.1202 19.8606 30.7983 38.7061 46.7222 52.2003 62.7056 67.5468 79.1134 84.2615 91.1209 97.2952 100.9009 120.4840 127.9876 132.9188 155.4589 160.1620 191.2233 218.2787 223.3797 228.2218 256.7593 262.3195 270.9710 291.9238 297.4347 312.1516 317.3901 348.2626 366.0968 389.0477 428.9132 445.4794 452.2370 455.6682 489.3507 498.0664 506.6574 511.8948 550.4046 560.2438 600.0274 605.6948 612.1764 624.7409 653.0978 663.3954 687.3851 695.4326 704.0660 708.4185 728.5926 743.9128 763.0300 786.8486 788.3522 817.7357 821.9075 872.9724 878.4505 894.4547 902.1323 915.9749 948.1069 958.0788 963.9062 976.1474 982.2528 1001.6311 1004.1284 1032.8811 1051.7960 1061.5648 1086.7613 1096.1855 1112.3418 1139.1472 1144.7763 1169.0529 1183.1444 1218.4397 1228.7479 1237.3595 1250.2875 1270.9894 1276.7424 1282.8342 1295.0611 1297.6370 1304.0680 1337.1901 1344.6909 1346.1095 1370.1272 1371.0762 1390.7421 1396.1838 1428.8588 1438.4292 1449.1510 1467.4527 1476.0631 1476.4971 1478.0274 1487.6114 1512.2696 1518.2723 1564.1596 1603.8131 1607.5979 1614.5582 1627.7062 1675.4364 2962.6035 2973.1412 2978.1956 2990.8523 3004.5731 3008.0000 3040.6518 3064.5882 3071.9420 3073.1197 3123.9124 3151.0325 3177.2209 3179.7638 3188.4759 3512.3697 3518.3562 3521.8102 3654.3648 7.8630 7.9086 11.6732 9.5484 5.6643 5.7211 5.0959 6.5189 1.7194 8.7285 9.7964 7.5375 10.8279 7.5851 11.0481 2.6142 8.0494 6.7485 5.5183 87.7936 5.7446 3.8541 1.1814 6.5127 2.6446 5.9535 5.1894 6.3168 5.5089 8.0897 6.0059 6.6678 6.3083 2.9394 4.0427 3.1975 1.3456 2.8010 1.6289 2.5477 3.9961 3.6104 6.7163 2.0825 4.1269 4.0980 7.0367 2.4602 1.3100 7.6407 2.0106 6.9088 5.4811 8.7328 1.1932 4.0211 3.6049 1.8029 1.7632 6.4264 2.6988 1.4561 1.3702 1.8640 1.4878 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