Gaussian 09 GINC-KIMIK2033 CBGUSER 000194944 EM64L-G09RevD.01 2-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 296.1961999999998 0 1 AuxInfo=1/0/N:23,22,18,21,9,12,16,15,19,17,13,11,10,14,20,8,7,5,6,4,2,3,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,21.1,22.1/rA:41OO1O1NNNN2CCC3C3CC3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s4;s4;s5s7s8;s4;s1s9;s5s11;s2s6s8;s11;s13;s15;s5;s16s17;s3s6s7;s6;s17;s19;s9;s9;s12;s12;s15;s16;s18;s18;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10460.inp" -scrdir="/scratch/" chk=000194944.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 000194944 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 16 16 16 14 14 14 14 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 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 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 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 11 11 12 12 13 15 15 16 16 17 17 18 18 18 19 21 21 21 22 22 22 23 23 23 8 12 14 20 8 9 11 10 13 18 14 20 21 10 20 10 14 12 24 25 13 15 26 27 16 17 28 19 29 19 22 30 31 32 23 33 34 35 36 37 38 39 40 41 1.4525 1.4587 1.2098 1.2048 1.477 1.505 1.4412 1.3815 1.4352 1.486 1.4066 1.4608 1.4887 1.3236 1.4132 1.5385 1.5713 1.5413 1.1186 1.1043 1.4169 1.4067 1.1013 1.1019 1.4074 1.3957 1.0919 1.3964 1.0904 1.4157 1.4935 1.1035 1.112 1.1024 1.4939 1.103 1.1048 1.1043 1.1005 1.0981 1.0998 1.1004 1.1 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 10 10 13 14 14 20 10 1 1 1 4 4 10 4 4 4 12 12 24 5 5 7 4 4 13 1 1 1 9 9 26 5 5 11 2 2 6 11 11 17 13 13 19 15 15 19 5 5 5 30 30 31 16 16 17 3 3 6 6 6 6 33 33 34 17 17 17 36 36 37 19 19 19 39 39 40 1 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 12 9 11 11 13 18 18 20 21 21 20 4 10 14 10 14 14 12 24 25 24 25 25 7 8 8 13 15 15 9 26 27 26 27 27 11 16 16 6 8 8 17 28 28 19 29 29 19 22 22 30 31 32 31 32 32 17 23 23 6 7 7 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 108.5527 104.0658 116.3966 115.2715 120.4231 119.0829 119.362 124.8157 117.6974 117.4602 122.8785 107.1327 105.2982 104.3806 116.9314 110.0074 112.0817 104.9873 106.4349 112.8437 111.3456 113.0304 108.0332 120.1767 118.0542 121.6763 122.6173 118.0107 119.2098 105.9715 104.7806 105.8673 114.3703 113.6891 111.2201 120.4327 120.3741 119.1766 122.4159 122.9193 114.5291 121.3792 119.0461 119.5649 121.215 120.0833 118.7017 119.3474 119.7589 120.8936 111.1998 110.6856 110.1357 107.1551 110.1257 107.428 119.6149 119.6116 120.7712 119.6925 123.7585 116.3799 110.3663 109.9936 110.3783 108.3328 108.6284 109.0938 111.2237 112.829 111.3829 106.7875 107.2577 107.0506 111.2031 111.3273 112.9236 107.2303 106.9174 106.9276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 8 8 8 9 9 9 11 11 11 8 8 8 11 11 11 8 8 9 9 13 13 18 18 10 10 18 18 10 10 10 13 13 13 20 20 21 21 14 14 21 21 14 14 14 20 20 20 20 20 10 10 1 1 4 4 14 14 1 1 4 4 10 10 4 4 4 24 24 24 25 25 25 4 4 15 15 4 4 13 13 5 5 11 11 11 11 28 28 13 13 29 29 15 15 22 22 15 15 15 19 19 19 16 16 16 17 17 17 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 8 8 8 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 18 18 18 18 18 18 14 14 14 14 20 20 20 20 21 21 21 21 21 21 10 10 20 20 10 10 10 10 10 10 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 4 10 14 9 26 27 1 10 14 1 10 14 12 24 25 12 24 25 13 15 13 15 7 8 7 8 11 16 11 16 30 31 32 30 31 32 2 8 2 8 3 7 3 7 33 34 35 33 34 35 5 8 3 6 5 7 5 7 5 7 2 6 2 6 2 6 1 26 27 1 26 27 1 26 27 5 16 5 16 17 28 17 28 19 29 19 29 19 22 19 22 17 23 17 23 16 23 16 23 36 37 38 36 37 38 39 40 41 39 40 41 22.9351 148.0829 -93.7218 -5.316 -126.6083 115.7356 -31.0076 -148.8009 81.8742 96.9942 -20.7991 -150.124 26.9581 -91.1951 150.479 -101.7322 140.1145 21.7886 8.329 -176.3421 130.629 -54.0421 163.3356 -20.1071 -4.4273 172.13 7.0001 -171.5078 174.7291 -3.7788 97.9402 -21.0476 -139.6957 -69.9542 171.058 52.4098 177.4149 -6.7063 -4.5173 171.3616 170.2518 -14.2962 -7.8202 167.6317 -85.4007 155.1208 34.6903 92.8116 -26.6669 -147.0973 -175.8376 7.7326 -170.6335 14.1191 -91.4809 85.0219 27.3038 -156.1934 155.637 -27.8602 88.2692 -87.5863 -26.3765 157.768 -158.2806 25.8639 -13.669 101.2268 -129.526 101.1078 -143.9964 -14.7493 -137.0703 -22.1745 107.0727 -0.6551 177.8706 -175.9303 2.5954 -177.7126 1.1393 -2.2198 176.632 177.509 -2.4811 -1.0176 178.9923 0.2118 -179.8991 -178.6342 1.2548 -0.9949 179.5564 178.9954 -0.4534 1.4026 -179.1552 -178.4851 0.9571 -120.6673 -0.6905 119.7392 59.22 179.1968 -60.3735 118.3768 -122.1153 -1.8182 -61.0654 58.4424 178.7395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 245 246 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 41 41 41 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= 15225 NPrTT= 78352 LenC2= 13397 LenP2D= 42686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 2.48D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00074 0.00293 0.00419 0.00728 0.00810 0.00847 0.01000 0.01132 0.01169 0.01262 0.01507 0.01539 0.01584 0.01686 0.01790 0.01981 0.02019 0.02070 0.02097 0.02199 0.02500 0.03193 0.03765 0.04050 0.04630 0.05519 0.05732 0.06192 0.06855 0.07158 0.07162 0.07175 0.07198 0.07220 0.07304 0.07443 0.07456 0.08076 0.08837 0.11123 0.11466 0.13458 0.14282 0.15368 0.15447 0.15675 0.15822 0.15957 0.15989 0.16000 0.16002 0.16003 0.16007 0.16015 0.16035 0.16055 0.16289 0.20460 0.20838 0.22275 0.23109 0.23470 0.23794 0.24030 0.24160 0.24386 0.24955 0.24995 0.25003 0.25177 0.25272 0.27002 0.27084 0.27571 0.28973 0.29986 0.31213 0.32144 0.32421 0.32723 0.32981 0.33047 0.33199 0.33273 0.33329 0.33350 0.33476 0.33503 0.33605 0.33634 0.33662 0.33691 0.33731 0.33824 0.33904 0.33998 0.34243 0.34595 0.34813 0.35320 0.36514 0.37404 0.38800 0.39714 0.40133 0.41358 0.42176 0.43006 0.44729 0.45294 0.45709 0.47340 0.56510 0.67200 0.78991 1.01252 RFO step: Lambda=-3.41168952D-09. 1 2 0.00024283 0.00000006 0.00000010 0.00000009 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 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 2.90766 2.81058 2.39061 2.37741 2.72926 2.81777 2.67040 2.60503 2.69502 2.79726 2.63029 2.75118 2.79639 2.50576 2.63667 2.85478 2.93662 2.97313 2.07609 2.08005 2.69536 2.67608 2.08297 2.08669 2.67518 2.66685 2.06913 2.66675 2.06599 2.69826 2.86731 2.08653 2.07652 2.08535 2.86798 2.08343 2.07721 2.08440 2.09196 2.08417 2.09199 2.09240 2.09201 2.08468 1.81666 1.86725 2.10468 2.10893 2.12782 2.06479 2.08838 2.14847 2.05742 2.07633 2.12086 1.81990 1.86388 1.79999 2.03696 1.98229 1.93605 1.80757 1.92608 1.91178 1.93566 1.95111 1.92832 2.09533 2.07687 2.10905 2.10473 2.11016 2.06781 1.86359 1.85334 1.91514 1.96504 1.93626 1.92714 2.08650 2.11552 2.08089 2.13911 2.13891 2.00022 2.13487 2.07490 2.07301 2.13114 2.08771 2.06433 2.07806 2.09530 2.10975 1.92794 1.87363 1.91706 1.91133 1.91300 1.92059 2.07314 2.09760 2.11237 2.08515 2.14889 2.04605 1.91823 1.87606 1.92294 1.92598 1.89116 1.92971 1.94708 1.94488 1.94633 1.87998 1.86050 1.88111 1.94909 1.94892 1.94389 1.86099 1.87804 1.87871 0.59967 2.76631 -1.47537 -0.30232 -2.40281 1.79746 -0.67398 -2.72471 1.27238 1.82931 -0.22142 -2.50752 0.47297 -1.59967 2.55679 -2.02844 2.18210 0.05538 0.08566 -3.08995 2.50158 -0.67403 3.02738 -0.18046 -0.04263 3.03271 0.03714 -3.07928 3.10621 -0.01021 2.01132 -0.07164 -2.15961 -1.06036 3.13987 1.05190 3.10786 -0.13805 -0.08148 2.95580 2.93209 -0.29131 -0.16127 2.89852 -0.92350 -3.02009 1.15926 2.17238 0.07579 -2.02805 -2.97826 0.23082 -2.97556 0.25108 -1.75796 1.31684 0.26857 -2.93981 2.57598 -0.63240 1.60447 -1.43282 -0.35399 2.89191 -2.68893 0.55697 -0.08511 1.94218 -2.17129 1.98091 -2.27499 -0.10527 -2.14174 -0.11445 2.05527 0.01556 3.13249 -3.09283 0.02410 -3.14018 -0.02963 -0.03189 3.07865 3.11597 -0.02866 -0.00053 3.13802 0.01525 -3.13909 -3.09532 0.03351 -0.01627 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0.00000 0.00000 0.00000 0.00003 0.00005 0.00005 -0.00013 -0.00015 -0.00013 0.00008 0.00006 0.00006 0.00015 0.00013 0.00013 -0.00015 -0.00015 -0.00013 -0.00023 -0.00023 -0.00021 -0.00007 0.00002 0.00003 0.00012 -0.00007 0.00006 -0.00003 0.00010 0.00001 -0.00007 -0.00003 -0.00011 -0.00003 -0.00004 -0.00002 0.00000 -0.00001 0.00002 -0.00008 -0.00012 0.00006 0.00002 0.00014 0.00013 0.00000 0.00000 -0.00042 -0.00039 -0.00042 -0.00029 -0.00027 -0.00029 0.00015 0.00002 -0.00008 -0.00007 -0.00014 -0.00001 -0.00013 0.00000 -0.00014 -0.00001 0.00001 0.00005 0.00002 0.00006 0.00002 0.00006 0.00018 0.00018 0.00020 0.00021 0.00022 0.00023 0.00020 0.00020 0.00022 -0.00001 0.00007 -0.00010 -0.00002 -0.00006 -0.00002 0.00003 0.00007 0.00007 0.00001 0.00000 -0.00006 -0.00002 -0.00002 -0.00005 -0.00006 0.00002 -0.00002 0.00008 0.00004 -0.00001 0.00003 0.00000 0.00003 0.00025 0.00024 0.00025 0.00025 0.00024 0.00025 0.00010 0.00010 0.00010 0.00006 0.00007 0.00007 0.00002 0.00005 -0.00002 0.00000 -0.00003 -0.00004 -0.00005 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00005 0.00004 0.00002 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00003 0.00007 -0.00006 -0.00001 0.00001 -0.00005 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00005 0.00000 0.00005 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00034 0.00033 0.00036 -0.00055 -0.00058 -0.00056 0.00001 0.00002 -0.00001 0.00016 0.00017 0.00014 -0.00035 -0.00039 -0.00034 -0.00051 -0.00055 -0.00050 -0.00014 -0.00003 0.00004 0.00015 -0.00015 -0.00003 -0.00006 0.00005 0.00007 0.00000 -0.00002 -0.00008 -0.00008 -0.00009 -0.00006 0.00000 -0.00001 0.00002 -0.00012 -0.00022 0.00011 0.00001 0.00029 0.00035 0.00006 0.00012 -0.00011 -0.00013 -0.00011 0.00011 0.00009 0.00011 0.00019 0.00008 -0.00021 -0.00027 -0.00006 0.00006 -0.00009 0.00003 -0.00008 0.00004 -0.00009 0.00001 -0.00005 0.00005 -0.00007 0.00003 0.00057 0.00053 0.00059 0.00067 0.00063 0.00069 0.00062 0.00058 0.00063 0.00002 0.00008 -0.00008 -0.00002 -0.00008 -0.00004 0.00003 0.00006 0.00006 0.00000 0.00000 -0.00006 -0.00002 -0.00003 -0.00005 -0.00006 0.00001 -0.00001 0.00008 0.00005 -0.00001 0.00002 0.00001 0.00003 0.00036 0.00034 0.00036 0.00034 0.00033 0.00034 0.00013 0.00013 0.00013 0.00010 0.00011 0.00011 2.90768 2.81064 2.39058 2.37741 2.72922 2.81772 2.67035 2.60504 2.69504 2.79727 2.63029 2.75118 2.79639 2.50578 2.63666 2.85478 2.93660 2.97313 2.07610 2.08007 2.69536 2.67608 2.08296 2.08669 2.67517 2.66685 2.06914 2.66676 2.06599 2.69826 2.86730 2.08653 2.07652 2.08535 2.86797 2.08343 2.07721 2.08440 2.09197 2.08417 2.09198 2.09240 2.09201 2.08468 1.81656 1.86729 2.10472 2.10895 2.12782 2.06479 2.08836 2.14850 2.05741 2.07631 2.12088 1.81988 1.86389 1.79999 2.03696 1.98228 1.93607 1.80760 1.92616 1.91172 1.93566 1.95113 1.92827 2.09534 2.07686 2.10905 2.10473 2.11016 2.06781 1.86357 1.85330 1.91514 1.96510 1.93626 1.92715 2.08649 2.11554 2.08089 2.13914 2.13888 2.00021 2.13487 2.07489 2.07303 2.13114 2.08772 2.06432 2.07807 2.09530 2.10974 1.92793 1.87361 1.91705 1.91135 1.91302 1.92058 2.07315 2.09760 2.11237 2.08513 2.14889 2.04608 1.91821 1.87605 1.92295 1.92601 1.89117 1.92970 1.94707 1.94488 1.94635 1.87997 1.86049 1.88111 1.94910 1.94894 1.94389 1.86098 1.87804 1.87870 0.60001 2.76664 -1.47501 -0.30287 -2.40339 1.79690 -0.67397 -2.72469 1.27237 1.82947 -0.22125 -2.50738 0.47262 -1.60007 2.55645 -2.02895 2.18155 0.05488 0.08552 -3.08998 2.50162 -0.67388 3.02723 -0.18049 -0.04269 3.03277 0.03721 -3.07928 3.10619 -0.01029 2.01124 -0.07173 -2.15967 -1.06035 3.13986 1.05192 3.10774 -0.13827 -0.08137 2.95580 2.93238 -0.29096 -0.16121 2.89864 -0.92361 -3.02021 1.15915 2.17249 0.07589 -2.02794 -2.97807 0.23090 -2.97577 0.25081 -1.75802 1.31690 0.26848 -2.93978 2.57591 -0.63235 1.60439 -1.43280 -0.35404 2.89196 -2.68900 0.55700 -0.08453 1.94272 -2.17070 1.98158 -2.27435 -0.10458 -2.14112 -0.11387 2.05590 0.01559 3.13257 -3.09291 0.02408 -3.14025 -0.02968 -0.03186 3.07871 3.11604 -0.02866 -0.00053 3.13796 0.01524 -3.13912 -3.09537 0.03345 -0.01626 3.13764 3.12841 -0.00089 0.00899 3.13817 -3.11973 0.00946 -2.09394 0.00806 2.11102 1.03465 3.13665 -1.04358 2.07778 -2.12345 -0.02246 -1.05123 1.03073 3.13171 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.001575 0.000243 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.005538e-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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 11 11 12 12 13 15 15 16 16 17 17 18 18 18 19 21 21 21 22 22 22 23 23 23 8 12 14 20 8 9 11 10 13 18 14 20 21 10 20 10 14 12 24 25 13 15 26 27 16 17 28 19 29 19 22 30 31 32 23 33 34 35 36 37 38 39 40 41 1.5387 1.4873 1.2651 1.2581 1.4443 1.4911 1.4131 1.3785 1.4261 1.4802 1.3919 1.4559 1.4798 1.326 1.3953 1.5107 1.554 1.5733 1.0986 1.1007 1.4263 1.4161 1.1023 1.1042 1.4156 1.4112 1.0949 1.4112 1.0933 1.4279 1.5173 1.1041 1.0988 1.1035 1.5177 1.1025 1.0992 1.103 1.107 1.1029 1.107 1.1073 1.107 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 9 10 10 13 14 14 20 10 1 1 1 4 4 10 4 4 4 12 12 24 5 5 7 4 4 13 1 1 1 9 9 26 5 5 11 2 2 6 11 11 17 13 13 19 15 15 19 5 5 5 30 30 31 16 16 17 3 3 6 6 6 6 33 33 34 17 17 17 36 36 37 19 19 19 39 39 40 1 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 12 9 11 11 13 18 18 20 21 21 20 4 10 14 10 14 14 12 24 25 24 25 25 7 8 8 13 15 15 9 26 27 26 27 27 11 16 16 6 8 8 17 28 28 19 29 29 19 22 22 30 31 32 31 32 32 17 23 23 6 7 7 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 104.0867 106.9854 120.5892 120.8325 121.9149 118.3037 119.6551 123.0985 117.8814 118.9649 121.5166 104.2729 106.7927 103.1317 116.7093 113.5766 110.9276 103.5659 110.3564 109.5369 110.9053 111.7905 110.4846 120.0537 118.9956 120.8398 120.5921 120.9033 118.4768 106.7758 106.1887 109.7293 112.5888 110.9395 110.4171 119.5478 121.2103 119.2264 122.5617 122.5506 114.604 122.319 118.8827 118.7749 122.1055 119.6172 118.2771 119.0643 120.0519 120.8797 110.4627 107.3509 109.8393 109.5111 109.6067 110.0418 118.7824 120.1835 121.0302 119.4704 123.122 117.2303 109.9063 107.4902 110.1766 110.3505 108.3555 110.5645 111.5593 111.4333 111.5166 107.7151 106.5988 107.7794 111.6747 111.6652 111.3768 106.6269 107.604 107.6421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 8 8 8 9 9 9 11 11 11 8 8 8 11 11 11 8 8 9 9 13 13 18 18 10 10 18 18 10 10 10 13 13 13 20 20 21 21 14 14 21 21 14 14 14 20 20 20 20 20 10 10 1 1 4 4 14 14 1 1 4 4 10 10 4 4 4 24 24 24 25 25 25 4 4 15 15 4 4 13 13 5 5 11 11 11 11 28 28 13 13 29 29 15 15 22 22 15 15 15 19 19 19 16 16 16 17 17 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 8 8 8 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 18 18 18 18 18 18 14 14 14 14 20 20 20 20 21 21 21 21 21 21 10 10 20 20 10 10 10 10 10 10 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 4 10 14 9 26 27 1 10 14 1 10 14 12 24 25 12 24 25 13 15 13 15 7 8 7 8 11 16 11 16 30 31 32 30 31 32 2 8 2 8 3 7 3 7 33 34 35 33 34 35 5 8 3 6 5 7 5 7 5 7 2 6 2 6 2 6 1 26 27 1 26 27 1 26 27 5 16 5 16 17 28 17 28 19 29 19 29 19 22 19 22 17 23 17 23 16 23 16 23 36 37 38 36 37 38 39 40 41 39 40 34.3583 158.4977 -84.5326 -17.3215 -137.6708 102.9871 -38.6162 -156.1142 72.9019 104.8115 -12.6865 -143.6704 27.0992 -91.6545 146.4935 -116.2211 125.0253 3.1733 4.9078 -177.0411 143.3299 -38.619 173.4561 -10.3396 -2.4426 173.7617 2.128 -176.4297 177.9727 -0.585 115.24 -4.1047 -123.7365 -60.7541 179.9012 60.2693 178.067 -7.9098 -4.6685 169.3547 167.9961 -16.6907 -9.2402 166.073 -52.9125 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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-0.04327 0.20459 1.17448 0.81398 0.79212 0.18621 0.87482 0.86300 0.77027 0.03941 0.04127 0.14546 1.17429 0.81394 0.74565 0.56845 0.91784 0.93432 0.79970 0.19865 0.25201 0.25767 1.17428 0.81391 0.74565 0.56737 0.91223 0.94044 0.80045 0.18426 0.20327 0.27564 1.17434 0.81388 0.75477 0.38075 0.91447 0.91327 0.77763 -0.09172 -0.24202 0.19100 1.17423 0.81436 0.73324 0.72030 0.99067 0.74356 0.95776 0.22916 0.08555 0.20476 1.17432 0.81387 0.75246 0.39281 0.91025 0.91292 0.78614 -0.07429 -0.25028 0.19289 1.17445 0.81427 0.79301 0.21887 0.89048 0.83796 0.78522 0.08899 0.19228 0.15975 1.17424 0.81439 0.73417 0.69737 0.79827 0.95270 0.93689 0.10424 0.18057 0.21230 1.17415 0.81428 0.72333 0.72795 0.90723 0.91973 0.92495 0.18714 0.22802 0.22468 1.17415 0.81428 0.72337 0.72727 0.90111 0.92355 0.92676 0.17592 0.23578 0.22937 0.50352 0.20306 0.51223 0.24358 0.51647 0.25687 0.51484 0.24847 0.51721 0.22889 0.51857 0.22852 0.50889 0.24428 0.49709 0.20342 0.51228 0.25762 0.51020 0.24496 0.50495 0.23932 0.50579 0.24172 0.51036 0.25933 0.51435 0.24773 0.51075 0.26107 0.51057 0.25971 0.51096 0.26142 0.51472 0.24892 6.7900 -1.6754 -1.0630 7.0740 -132.9121 -130.5589 -134.4214 12.6593 -1.5429 5.4047 -0.2813 2.0719 -1.7906 12.6593 -1.5429 5.4047 70.3920 0.1655 -1.9933 56.0832 -61.5365 21.8254 -18.7430 -8.2053 -23.9032 -5.8909 -6770.2688 -2047.7145 -591.4562 258.9795 -0.9429 28.3686 -28.5487 23.1810 -25.0497 -1651.7364 -1242.4519 -443.1517 -27.9137 45.0832 -9.6664 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1961999999998 AuxInfo=1/0/N:23,22,18,21,9,12,16,15,19,17,13,11,10,14,20,8,7,5,6,4,2,3,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,21.1,22.1/rA:41OO1O1NNNN2CCC3C3CC3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s4;s4;s5s7s8;s4;s1s9;s5s11;s2s6s8;s11;s13;s15;s5;s16s17;s3s6s7;s6;s17;s19;s9;s9;s12;s12;s15;s16;s18;s18;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.188756 0.000000 4.317783 4.672136 0.000000 2.355658 2.854890 5.495097 0.000000 3.341725 4.760577 4.676471 2.848955 0.000000 3.080718 2.330899 2.346158 3.735048 4.123829 0.000000 3.092976 4.131442 2.334059 3.728538 2.342955 2.434178 0.000000 1.538667 2.476031 4.076978 1.444260 2.490269 2.480595 2.468645 0.000000 2.457262 2.924289 6.252765 1.491097 4.197105 4.333447 4.813338 2.359549 0.000000 2.448013 3.678409 3.527417 2.515820 1.378520 2.776037 1.325991 1.510683 3.731182 0.000000 3.331092 4.186014 6.283976 1.413115 2.464658 4.825858 4.182405 2.481919 2.525898 2.859523 0.000000 1.487298 3.198482 5.617489 2.408162 4.390574 4.007876 4.490968 2.386111 1.573314 3.676554 3.482889 0.000000 3.733962 4.988965 5.955106 2.466335 1.426141 4.994325 3.655676 2.875942 3.754646 2.452111 1.426322 4.346791 0.000000 2.422572 1.265055 3.618603 2.509216 3.740361 1.391889 2.876614 1.553994 3.020749 2.524702 3.749099 3.005740 4.242909 0.000000 4.488041 5.078129 7.680811 2.461263 3.747112 6.098216 5.593668 3.782491 3.020216 4.273162 1.416118 4.257722 2.442522 4.907877 0.000000 5.058894 6.343488 7.145637 3.749438 2.475932 6.357744 4.814386 4.290995 4.917710 3.742512 2.451571 5.589275 1.415643 5.640693 2.792911 0.000000 5.647863 6.424512 8.644503 3.764781 4.277345 7.266634 6.422658 4.958180 4.396222 5.138190 2.476669 5.528930 2.851609 6.167647 1.411238 2.443473 0.000000 4.542817 6.047655 4.900364 4.328897 1.480245 5.000655 2.749341 3.844378 5.663415 2.454888 3.817756 5.730646 2.512766 4.938567 4.953982 2.893109 5.173643 0.000000 5.889792 6.978584 8.408883 4.275565 3.777410 7.382135 6.093584 5.167432 5.199570 4.924286 2.862502 6.105100 2.473658 6.482685 2.447069 1.411182 1.427856 4.303133 0.000000 3.300771 3.667100 1.258072 4.248128 3.630185 1.455862 1.395264 2.846253 5.076013 2.374718 5.050388 4.593263 4.815258 2.504005 6.438159 6.072491 7.434910 4.134539 7.278320 0.000000 4.289245 2.776984 2.805102 4.967607 5.583723 1.479787 3.772884 3.846759 5.337531 4.249494 6.152661 4.979735 6.424574 2.460393 7.340812 7.784013 8.563837 6.399306 8.764490 2.529013 0.000000 6.926216 7.504686 10.104194 4.996962 5.794187 8.603842 7.914561 6.305156 5.344577 6.618589 3.856785 6.577292 4.368686 7.422912 2.537416 3.843883 1.517314 6.658942 2.562202 8.878670 9.834276 0.000000 7.332524 8.478202 9.678607 5.793122 5.013808 8.807578 7.349259 6.646636 6.683957 6.268400 4.380032 7.565498 3.856215 7.965346 3.847941 2.539356 2.564417 5.202815 1.517668 8.602532 10.198396 2.988966 0.000000 3.159208 2.436383 6.500978 2.137762 4.952763 4.349416 5.317322 2.884225 1.098621 4.343841 3.273380 2.217162 4.554123 2.991376 3.626669 5.724288 5.030158 6.428097 5.945358 5.355270 5.102630 5.840647 7.424883 0.000000 3.234087 3.982490 7.234604 2.129006 4.632211 5.400682 5.632740 3.252205 1.100714 4.451951 2.590191 2.229932 3.893756 4.095389 2.595421 4.819418 3.862271 6.060121 4.831933 6.048649 6.437057 4.612448 6.235999 1.806908 0.000000 2.083544 4.299960 6.331786 3.116624 4.802495 4.968290 5.129197 3.223140 2.241106 4.298121 3.872002 1.102260 4.654357 4.054012 4.482273 5.741549 5.610201 6.051882 6.167923 5.367776 5.970462 6.574617 7.542989 3.024468 2.408138 0.000000 2.130772 2.990112 5.668625 3.197767 5.266137 3.961552 4.972386 2.999678 2.221800 4.358025 4.430444 1.104228 5.332094 3.069791 5.171832 6.621116 6.499400 6.587927 7.140259 4.762106 4.630908 7.484057 8.616935 2.362447 2.956011 1.812044 0.000000 4.737538 4.930147 8.146091 2.682975 4.626900 6.334786 6.223309 4.122028 2.751974 4.919088 2.168451 4.178048 3.432396 5.027634 1.094939 3.887065 2.162898 5.927799 3.434954 6.891206 7.444556 2.721488 4.723953 3.124082 2.160392 4.428148 4.951584 0.000000 5.664976 7.087445 7.235378 4.636010 2.708540 6.786036 4.934901 4.934726 5.865017 4.082804 3.442940 6.382252 2.174636 6.259849 3.886125 1.093276 3.427730 2.518206 2.156029 6.281436 8.221648 4.714983 2.714687 6.690320 5.829854 6.509526 7.409965 4.980116 0.000000 5.414202 6.488342 5.500537 4.812168 2.133782 5.540356 3.444379 4.490594 6.240263 3.156539 4.153657 6.522800 2.822749 5.461930 5.135838 2.874789 5.182928 1.104145 4.198772 4.754292 6.873285 6.603511 4.929472 6.920843 6.606490 6.911001 7.373511 6.135210 2.334439 0.000000 4.566932 6.038182 4.051941 4.777523 2.090156 4.597180 2.194661 3.970367 6.059303 2.468404 4.554651 5.914937 3.399095 4.837539 5.810525 3.968879 6.174488 1.098848 5.379458 3.494423 5.910184 7.677226 6.301199 6.765284 6.600590 6.295230 6.651965 6.714529 3.609214 1.799181 0.000000 4.884589 6.820122 5.650822 4.827242 2.125472 5.841876 3.555198 4.460769 6.036868 3.200306 4.159767 6.011852 2.809458 5.718290 5.157934 2.852646 5.196959 1.103521 4.192104 4.939669 7.269998 6.628588 4.915813 6.918595 6.283974 6.136762 6.945470 6.179226 2.283482 1.804057 1.804537 0.000000 4.258778 2.700414 3.561317 5.128955 6.163131 2.125149 4.482152 4.109544 5.183585 4.805886 6.437203 4.687640 6.888036 2.707490 7.546866 8.287712 8.849601 7.105757 9.184613 3.278154 1.102503 10.051087 10.661722 4.849651 6.272349 5.651883 4.115494 7.521836 8.813304 7.664196 6.671562 7.898846 0.000000 4.881640 3.845400 2.275012 5.807041 5.997240 2.091832 3.901603 4.556051 6.253610 4.676400 6.914166 5.746508 7.008085 3.351161 8.176715 8.331163 9.342816 6.599272 9.415085 2.526777 1.099211 10.673683 10.806365 6.114251 7.344788 6.660972 5.419700 8.368376 8.649021 7.087695 5.945365 7.455467 1.807395 0.000000 4.999534 2.825454 3.566629 5.208829 5.936383 2.128936 4.328714 4.282520 5.644917 4.696608 6.346257 5.571351 6.672013 2.805768 7.441294 7.984343 8.646379 6.765402 8.894022 3.231003 1.103015 9.854854 10.307918 5.261627 6.728364 6.625501 5.241691 7.493204 8.449127 7.082601 6.349140 7.718634 1.788314 1.810160 0.000000 7.740493 8.063176 10.617613 5.683367 6.279512 9.138104 8.420200 6.959213 6.171025 7.165115 4.514571 7.473305 4.884485 7.996855 3.275793 4.206581 2.182242 7.025766 2.886396 9.402447 10.340238 1.107018 2.954918 6.577760 5.531019 7.558672 8.359309 3.484946 4.958379 6.797155 8.064464 7.051604 10.631702 11.172776 10.265228 0.000000 6.919766 7.243064 10.301325 4.949296 6.268090 8.609011 8.220773 6.351294 5.029714 6.903270 4.049849 6.353581 4.869904 7.338128 2.634291 4.620834 2.177527 7.298993 3.480096 9.052490 9.746847 1.102894 4.080841 5.379772 4.220096 6.370804 7.159658 2.351300 5.584776 7.312299 8.258752 7.346022 9.862173 10.655474 9.737040 1.784622 0.000000 7.390364 8.319686 10.721994 5.688925 6.305007 9.332796 8.493259 6.946538 5.946199 7.205978 4.516941 7.027429 4.896263 8.173900 3.280754 4.219646 2.181720 7.066920 2.889362 9.518842 10.612463 1.107031 2.954433 6.546903 5.113571 6.856753 7.975900 3.509973 4.975455 7.072161 8.107773 6.865915 10.802038 11.420531 10.712988 1.775157 1.785364 0.000000 8.053546 8.842541 10.281633 6.292196 5.689820 9.303902 7.980583 7.226036 7.191147 6.898701 4.904901 8.227337 4.511067 8.428947 4.221548 3.273306 2.897520 5.903740 2.184174 9.187275 10.636819 2.963047 1.107251 7.812364 6.744247 8.289418 9.236637 4.974785 3.478101 5.474996 6.991407 5.754003 11.125146 11.283207 10.636985 2.519216 4.027523 3.081754 0.000000 7.712581 9.071113 10.387091 6.291178 5.715796 9.491107 8.055420 7.208983 6.991995 6.938069 4.901283 7.818118 4.520382 8.592057 4.217959 3.288204 2.889496 5.952844 2.183896 9.303514 10.897307 2.954331 1.107043 7.778938 6.398503 7.648353 8.884519 4.984078 3.503471 5.813922 7.041523 5.525909 11.283048 11.524894 11.065293 3.074796 4.018881 2.510180 1.775678 0.000000 7.605371 8.906090 9.566818 6.269908 4.968857 8.955908 7.255057 6.924325 7.286911 6.310744 4.881351 8.028939 4.051289 8.260662 4.624350 2.636438 3.481280 4.837997 2.177339 8.577106 10.371491 4.080772 1.103164 8.076058 6.943068 8.009246 9.095100 5.592498 2.344835 4.483018 5.911155 4.446108 10.912018 10.882196 10.515166 4.020740 5.164435 4.018232 1.783764 1.784030 0.000000 0.5367799 0.1788748 0.1470817 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 258 258 258 258 258 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15225 NPrTT= 78352 LenC2= 13365 LenP2D= 42564. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 2.61D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 258 258 258 258 258 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1063.32600641336 -1063.41230557303 -0.086299159669 -1063.56152501242 -0.149219439386 -1061.24734554753 2.314179464894 -1063.56928382677 -2.321938279246 -1063.67729323268 -0.108009405909 -1063.79415711697 -0.116863884291 -1063.81778404519 -0.023626928219 -1063.82093948177 -0.003155436581 -1063.82134551756 -0.000406035789 -1063.82139117585 -0.000045658288 -1063.82140598847 -0.000014812619 -1063.82150217045 -0.000096181985 -1063.82150246346 -0.000000293013 -1063.82150290284 -0.000000439376 -1063.82150323095 -0.000000328104 -1063.82150329321 -0.000000062267 -1063.82150329711 -0.000000003896 -1063.82150329735 -0.000000000244 -1063.82150329740 -0.000000000049 -1063.82150329740 -0.000000000002 -1063.82150330 21 1.059490245988e+03 -6.507069769594e+03 2.370781492910e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.67139580e+00 -6.59137771e-01 -4.18227027e-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 8 8 8 7 7 7 7 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 -0.010137693 0.015171352 -0.019632051 -0.002607217 -0.072696235 0.018312927 -0.060816602 0.041830615 -0.000358006 0.007262520 0.014727625 -0.014555969 -0.001550476 0.001080781 0.003172405 -0.003631128 -0.000742791 0.003291394 0.001635380 0.001078469 -0.003812088 0.000746575 0.005035485 0.024566375 -0.006905502 -0.023623781 0.017718867 -0.005115060 -0.004757955 0.007215124 -0.011264159 -0.006930059 0.004942162 -0.003499042 -0.002453831 -0.010002733 -0.009492195 0.005862480 -0.003182044 0.003470200 0.076077480 -0.014951945 -0.004077640 -0.000134714 -0.000828575 -0.003861238 0.002886355 -0.001214820 0.000608655 -0.002341558 -0.001292960 -0.008363344 0.004177976 -0.005201827 0.000847087 0.002366971 -0.000428620 0.065901204 -0.044770418 0.000298045 -0.001446601 0.001036698 0.002258398 0.008557632 -0.005468716 0.002609338 0.009249089 0.004240064 0.000814345 0.003955104 0.006399006 -0.008274082 -0.001277061 0.005684815 0.001554324 0.002763188 -0.005269827 -0.001637374 0.004252073 -0.006446292 -0.001656383 -0.000350237 -0.001425534 0.001097375 0.000422523 0.000974115 0.000532697 0.002105424 -0.000795780 0.000953655 0.003935342 -0.009713028 0.003311547 0.001456592 -0.001813121 0.000780063 -0.000584555 -0.000565769 -0.000677314 0.003583428 0.000102585 -0.003334937 0.003107139 0.001216719 -0.002921128 0.003708059 0.001574320 0.002664276 -0.002727929 -0.002736771 -0.000077106 0.004529791 0.000702686 -0.002567485 0.003816355 -0.000853750 0.003243000 0.004178219 -0.001878324 -0.002031437 -0.002383902 0.003191657 -0.000697432 0.076077480 0.015027165 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1063.84045995404 -1063.84047213485 -0.000012180811 -1063.84047193972 0.000000195133 -1063.84047221506 -0.000000275340 -1063.84047222840 -0.000000013340 -1063.84047223917 -0.000000010770 -1063.84047223992 -0.000000000749 -1063.84047223997 -0.000000000052 -1063.84047223999 -0.000000000017 -1063.84047224 9 1.058905225592e+03 -6.491907916279e+03 2.363442800836e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 -18.785057 -18.756335 -18.743356 -14.082102 -14.053014 -14.051358 -14.001853 -10.029755 -10.024782 -10.017831 -10.012398 -9.967647 -9.967382 -9.958882 -9.949703 -9.939510 -9.926464 -9.923773 -9.921706 -9.919492 -9.915639 -9.903881 -9.903521 -0.990280 -0.964995 -0.955838 -0.930391 -0.882425 -0.866435 -0.837963 -0.792396 -0.731882 -0.726222 -0.710388 -0.677050 -0.668336 -0.651583 -0.646102 -0.603101 -0.599010 -0.587437 -0.570555 -0.551610 -0.535693 -0.520577 -0.511498 -0.467835 -0.459348 -0.451909 -0.442883 -0.440110 -0.428786 -0.426768 -0.417746 -0.411569 -0.406585 -0.397194 -0.389621 -0.383980 -0.376356 -0.369386 -0.365765 -0.365074 -0.361618 -0.361116 -0.353862 -0.351481 -0.347415 -0.344248 -0.337037 -0.326016 -0.317191 -0.315781 -0.300824 -0.274773 -0.257828 -0.244757 -0.235672 -0.229210 -0.221843 -0.214021 -0.209158 -0.183379 -0.102467 -0.049047 -0.043911 -0.023206 0.006523 0.032531 0.054174 0.071724 0.074311 0.078944 0.084582 0.087833 0.092134 0.094994 0.102968 0.106159 0.110376 0.117500 0.119406 0.130944 0.133433 0.135344 0.140924 0.144458 0.155138 0.158270 0.159316 0.164699 0.170323 0.174427 0.180659 0.184222 0.190738 0.195481 0.195995 0.202672 0.204558 0.211485 0.217107 0.225639 0.231141 0.233211 0.235493 0.243032 0.249225 0.256828 0.260295 0.269882 0.272332 0.274230 0.285397 0.290236 0.295013 0.297531 0.311466 0.316349 0.321091 0.324996 0.329979 0.336476 0.340965 0.344284 0.353550 0.355135 0.362434 0.370884 0.373405 0.380205 0.383046 0.387041 0.397196 0.408381 0.411677 0.414352 0.423787 0.428057 0.430523 0.444650 0.452203 0.457723 0.470964 0.480632 0.486131 0.493058 0.495618 0.499645 0.511360 0.521464 0.537678 0.557753 0.560761 0.561549 0.577601 0.606925 0.619717 0.632530 0.643790 0.673720 0.680953 0.690425 0.694579 0.712445 0.739201 0.756243 0.766869 0.770357 0.788789 0.820137 0.826735 0.837309 0.849028 0.850896 0.855733 0.860517 0.873876 0.883892 0.904869 0.926135 0.934051 0.952178 0.959686 0.963360 0.970496 0.986450 0.999494 1.008710 1.020653 1.031307 1.045571 1.059422 1.060305 1.078730 1.082704 1.090398 1.106558 1.113436 1.126507 1.142338 1.147919 1.152793 1.158683 1.175769 1.187487 1.194114 1.203302 1.227959 1.233850 1.270227 1.306843 1.322678 1.358182 1.373929 1.413726 1.434816 1.500997 1.531306 1.590923 1.678165 1.739443 1.797057 22.286511 22.385143 22.438200 22.516879 22.530216 22.546080 22.556751 22.563414 22.595217 22.613109 22.617372 22.638136 22.651568 22.690611 22.715873 22.805619 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13255 0.85913 0.95729 0.93933 1.31950 1.03402 1.00497 0.44577 0.26191 0.26529 1.13252 0.85916 0.97321 0.86482 1.29221 1.03995 1.04387 0.43877 0.24116 0.35890 1.13254 0.85915 0.97826 0.85017 1.12091 1.21965 1.03141 0.26836 0.38082 0.37532 1.15916 0.83098 0.81205 0.77976 0.93472 0.96343 1.18148 0.00050 0.09953 0.40305 1.15917 0.83102 0.82270 0.72978 0.97365 0.97635 1.13427 0.06026 0.08331 0.41031 1.15926 0.83095 0.82957 0.70916 0.97752 0.97974 1.11419 0.11849 0.11292 0.37462 1.15958 0.83044 0.86983 0.73690 0.90494 1.13693 0.93968 -0.11579 0.30117 0.32058 1.17444 0.81362 0.73672 0.64543 0.85690 0.89634 0.76234 0.07133 0.05981 0.04686 1.17434 0.81413 0.73796 0.65264 0.94647 0.82913 0.85835 0.17304 0.11923 0.13099 1.17432 0.81402 0.77001 0.27435 0.87184 0.89743 0.79583 -0.07548 0.10385 0.16542 1.17431 0.81394 0.76238 0.29956 0.85991 0.90761 0.83215 -0.02606 -0.11013 0.18738 1.17443 0.81414 0.74629 0.62136 0.91763 0.73361 0.92807 0.15078 0.08002 0.15219 1.17427 0.81397 0.75639 0.32554 0.85678 0.89088 0.86058 -0.07369 -0.04047 0.20956 1.17452 0.81401 0.78977 0.21567 0.87035 0.84712 0.77110 0.04648 0.04429 0.13865 1.17430 0.81398 0.74361 0.57316 0.90688 0.93109 0.80493 0.18728 0.23018 0.27326 1.17431 0.81394 0.74543 0.57575 0.90588 0.93882 0.79491 0.16309 0.20616 0.27726 1.17439 0.81390 0.75383 0.41440 0.90416 0.90878 0.76660 -0.09896 -0.23716 0.20062 1.17421 0.81431 0.73347 0.73174 1.00798 0.73740 0.95473 0.24476 0.07927 0.19069 1.17436 0.81390 0.75042 0.42181 0.89934 0.90623 0.78186 -0.07425 -0.25132 0.20255 1.17449 0.81429 0.79333 0.22207 0.88598 0.82443 0.78108 0.09391 0.19085 0.16449 1.17424 0.81437 0.73596 0.69938 0.79708 0.95719 0.93889 0.11611 0.17745 0.19257 1.17419 0.81430 0.72241 0.73634 0.89794 0.91320 0.92215 0.18742 0.22412 0.22732 1.17419 0.81430 0.72231 0.73524 0.89188 0.91775 0.92265 0.17906 0.23335 0.22949 0.51057 0.19184 0.51532 0.24900 0.51488 0.25710 0.51411 0.25564 0.51585 0.23954 0.51771 0.22513 0.50941 0.25047 0.49977 0.18270 0.50983 0.25058 0.50889 0.24519 0.50370 0.22648 0.50891 0.24755 0.50762 0.26244 0.51235 0.25394 0.50772 0.26422 0.50790 0.26344 0.50810 0.26435 0.51246 0.25518 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 O O O N N N N 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 -0.219777 -0.244551 -0.216596 -0.164665 -0.180824 -0.206411 -0.084264 -0.063813 -0.436278 0.208407 0.298951 -0.318537 0.226191 0.288052 -0.638663 -0.595537 0.399426 -0.668557 0.375075 0.055079 -0.603236 -0.819375 -0.820220 0.297591 0.235683 0.228027 0.230250 0.244613 0.257156 0.240113 0.317532 0.239588 0.245926 0.269821 0.243541 0.229934 0.233709 0.228067 0.228656 0.227549 0.232364 0.00000 2.81070134e+00 -7.32582374e-01 -8.31778853e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.1441 -1.8620 -0.2114 7.3858 -134.2137 -129.6099 -136.6748 13.5658 -3.0459 8.2931 -0.7142 3.8895 -3.1753 13.5658 -3.0459 8.2931 85.1798 -9.4919 7.1607 54.9199 -66.4213 31.7305 -15.8789 -8.6692 -18.1650 -11.9953 -6879.5414 -2072.5031 -554.3971 260.8453 -91.9708 32.8449 -18.1792 -39.9444 -42.1826 -1677.3959 -1279.0907 -447.0836 -1.3306 20.1228 -15.8971 0 -1063.8404722 5.573E-9 7.33E-6 -0.5310269,2.8917761,-2.3607492,10.0858447,-2.2645277,6.1656963 C01 [X(C16H18N4O3)] 2.8107013 -0.7325824 -0.0831779 @ -0.000010969 0.000017632 -0.000009319 0.000002976 0.000019188 -0.000006492 0.000004029 0.000005469 0.000011015 -0.000001507 -0.000000692 -0.000004753 0.000004125 0.000001646 0.000001157 -0.000001860 0.000008060 -0.000009494 -0.000009063 0.000008113 -0.000000721 0.000005354 -0.000004398 0.000013456 -0.000014169 0.000018520 -0.000000703 0.000002052 -0.000003427 0.000000166 -0.000008279 -0.000000679 0.000001216 0.000004770 -0.000015805 0.000004255 0.000007370 -0.000002087 0.000002776 0.000001800 -0.000017635 0.000023253 -0.000000035 -0.000003309 -0.000001471 -0.000000137 -0.000002381 -0.000001802 -0.000000098 -0.000006317 -0.000006420 0.000007566 0.000006440 0.000007251 0.000003970 -0.000004114 -0.000006931 0.000001028 0.000005524 0.000021869 -0.000000690 0.000005335 0.000007332 -0.000002299 -0.000004946 -0.000012297 0.000000222 -0.000008641 -0.000007454 -0.000002883 -0.000001241 -0.000001896 -0.000002389 -0.000001002 -0.000001674 -0.000010993 0.000006008 -0.000000438 -0.000010008 0.000006923 0.000000606 -0.000003323 -0.000003637 -0.000006952 0.000005054 -0.000004185 -0.000003351 0.000006689 -0.000003275 0.000003093 0.000005439 0.000000381 0.000003263 0.000001204 0.000000306 0.000002129 0.000000928 0.000007373 0.000007847 0.000003193 0.000008460 0.000012231 0.000002107 0.000005293 0.000009013 0.000000425 -0.000009631 -0.000007818 -0.000002242 -0.000006857 -0.000011616 -0.000000736 -0.000005753 -0.000008510 0.000005159 -0.000008744 -0.000008078 0.000002077 -0.000005891 -0.000008977 0.000004145 -0.000006025 -0.000004760 296.1961999999998 AuxInfo=1/0/N:23,22,18,21,9,12,16,15,19,17,13,11,10,14,20,8,7,5,6,4,2,3,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,21.1,22.1/rA:41OO1O1NNNN2CCC3C3CC3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s4;s4;s5s7s8;s4;s1s9;s5s11;s2s6s8;s11;s13;s15;s5;s16s17;s3s6s7;s6;s17;s19;s9;s9;s12;s12;s15;s16;s18;s18;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000194944 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H18N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.1961999999998 0 1 AuxInfo=1/0/N:23,22,18,21,9,12,16,15,19,17,13,11,10,14,20,8,7,5,6,4,2,3,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,21.1,22.1/rA:41OO1O1NNNN2CCC3C3CC3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s4;s4;s5s7s8;s4;s1s9;s5s11;s2s6s8;s11;s13;s15;s5;s16s17;s3s6s7;s6;s17;s19;s9;s9;s12;s12;s15;s16;s18;s18;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17530.inp" -scrdir="/scratch/" chk=000194944-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 000194944 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 16 16 16 14 14 14 14 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 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 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 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000088 0.000030 0.051583 0.011813 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.560558e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2005.7194498028 266 624 266 83 83 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 41 41 41 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 0 296.1961999999998 AuxInfo=1/0/N:23,22,18,21,9,12,16,15,19,17,13,11,10,14,20,8,7,5,6,4,2,3,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,21.1,22.1/rA:41OO1O1NNNN2CCC3C3CC3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s4;s4;s5s7s8;s4;s1s9;s5s11;s2s6s8;s11;s13;s15;s5;s16s17;s3s6s7;s6;s17;s19;s9;s9;s12;s12;s15;s16;s18;s18;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.188757 0.000000 4.317782 4.672136 0.000000 2.355658 2.854891 5.495097 0.000000 3.341725 4.760578 4.676470 2.848955 0.000000 3.080718 2.330899 2.346158 3.735048 4.123829 0.000000 3.092975 4.131442 2.334059 3.728538 2.342955 2.434179 0.000000 1.538667 2.476032 4.076977 1.444260 2.490269 2.480595 2.468645 0.000000 2.457262 2.924290 6.252764 1.491097 4.197105 4.333447 4.813338 2.359549 0.000000 2.448013 3.678410 3.527416 2.515820 1.378520 2.776038 1.325991 1.510683 3.731182 0.000000 3.331093 4.186014 6.283976 1.413115 2.464658 4.825858 4.182405 2.481920 2.525898 2.859523 0.000000 1.487297 3.198482 5.617488 2.408162 4.390574 4.007875 4.490967 2.386110 1.573314 3.676553 3.482889 0.000000 3.733963 4.988966 5.955106 2.466336 1.426141 4.994326 3.655676 2.875943 3.754646 2.452111 1.426323 4.346792 0.000000 2.422572 1.265055 3.618603 2.509216 3.740360 1.391890 2.876614 1.553994 3.020749 2.524702 3.749099 3.005740 4.242908 0.000000 4.488041 5.078129 7.680810 2.461262 3.747112 6.098216 5.593667 3.782491 3.020216 4.273161 1.416117 4.257723 2.442522 4.907876 0.000000 5.058895 6.343489 7.145637 3.749438 2.475933 6.357745 4.814386 4.290995 4.917710 3.742513 2.451571 5.589275 1.415643 5.640693 2.792910 0.000000 5.647864 6.424512 8.644503 3.764781 4.277345 7.266635 6.422658 4.958180 4.396222 5.138190 2.476669 5.528931 2.851609 6.167646 1.411238 2.443473 0.000000 4.542816 6.047656 4.900364 4.328897 1.480245 5.000655 2.749341 3.844377 5.663414 2.454887 3.817756 5.730646 2.512765 4.938566 4.953981 2.893109 5.173643 0.000000 5.889793 6.978585 8.408883 4.275565 3.777410 7.382135 6.093584 5.167432 5.199570 4.924287 2.862502 6.105101 2.473658 6.482685 2.447069 1.411182 1.427857 4.303133 0.000000 3.300771 3.667101 1.258071 4.248128 3.630185 1.455862 1.395265 2.846253 5.076012 2.374718 5.050389 4.593262 4.815258 2.504005 6.438158 6.072491 7.434910 4.134540 7.278320 0.000000 4.289246 2.776984 2.805102 4.967607 5.583723 1.479787 3.772885 3.846759 5.337531 4.249494 6.152662 4.979734 6.424574 2.460393 7.340812 7.784013 8.563838 6.399306 8.764490 2.529013 0.000000 6.926216 7.504686 10.104194 4.996962 5.794187 8.603842 7.914560 6.305156 5.344577 6.618589 3.856785 6.577293 4.368686 7.422912 2.537416 3.843883 1.517314 6.658942 2.562202 8.878670 9.834276 0.000000 7.332523 8.478202 9.678606 5.793121 5.013808 8.807578 7.349258 6.646635 6.683956 6.268399 4.380031 7.565497 3.856214 7.965345 3.847940 2.539355 2.564416 5.202814 1.517667 8.602532 10.198396 2.988965 0.000000 3.159209 2.436383 6.500977 2.137763 4.952763 4.349415 5.317322 2.884226 1.098622 4.343841 3.273381 2.217163 4.554124 2.991376 3.626670 5.724288 5.030159 6.428097 5.945358 5.355270 5.102630 5.840647 7.424883 0.000000 3.234087 3.982490 7.234603 2.129006 4.632211 5.400682 5.632740 3.252205 1.100713 4.451951 2.590191 2.229932 3.893756 4.095388 2.595422 4.819418 3.862271 6.060120 4.831933 6.048649 6.437057 4.612448 6.235998 1.806908 0.000000 2.083544 4.299961 6.331785 3.116624 4.802495 4.968290 5.129196 3.223139 2.241105 4.298120 3.872002 1.102260 4.654358 4.054012 4.482274 5.741549 5.610201 6.051882 6.167924 5.367775 5.970462 6.574617 7.542988 3.024469 2.408139 0.000000 2.130773 2.990112 5.668625 3.197768 5.266138 3.961552 4.972386 2.999679 2.221800 4.358025 4.430445 1.104228 5.332095 3.069792 5.171832 6.621116 6.499400 6.587927 7.140259 4.762105 4.630908 7.484058 8.616934 2.362448 2.956012 1.812044 0.000000 4.737539 4.930148 8.146091 2.682975 4.626901 6.334787 6.223309 4.122028 2.751974 4.919089 2.168452 4.178049 3.432396 5.027634 1.094940 3.887065 2.162898 5.927799 3.434955 6.891207 7.444557 2.721487 4.723953 3.124083 2.160393 4.428148 4.951585 0.000000 5.664975 7.087445 7.235378 4.636010 2.708539 6.786036 4.934900 4.934725 5.865016 4.082803 3.442940 6.382251 2.174635 6.259848 3.886124 1.093276 3.427730 2.518206 2.156029 6.281436 8.221647 4.714983 2.714686 6.690320 5.829854 6.509525 7.409965 4.980116 0.000000 5.414203 6.488343 5.500537 4.812169 2.133783 5.540357 3.444379 4.490594 6.240264 3.156540 4.153658 6.522800 2.822749 5.461930 5.135838 2.874789 5.182928 1.104146 4.198773 4.754293 6.873285 6.603512 4.929472 6.920844 6.606490 6.911001 7.373512 6.135211 2.334439 0.000000 4.566932 6.038183 4.051942 4.777524 2.090156 4.597181 2.194661 3.970367 6.059304 2.468404 4.554652 5.914937 3.399095 4.837540 5.810525 3.968880 6.174489 1.098848 5.379458 3.494423 5.910184 7.677226 6.301199 6.765284 6.600590 6.295230 6.651965 6.714530 3.609214 1.799181 0.000000 4.884589 6.820123 5.650822 4.827242 2.125472 5.841877 3.555197 4.460768 6.036868 3.200306 4.159767 6.011852 2.809457 5.718289 5.157934 2.852646 5.196959 1.103520 4.192104 4.939669 7.269997 6.628588 4.915812 6.918595 6.283974 6.136761 6.945470 6.179226 2.283482 1.804057 1.804537 0.000000 4.258778 2.700414 3.561318 5.128955 6.163131 2.125149 4.482153 4.109544 5.183585 4.805886 6.437203 4.687639 6.888036 2.707491 7.546866 8.287712 8.849601 7.105758 9.184613 3.278154 1.102504 10.051087 10.661722 4.849650 6.272349 5.651883 4.115494 7.521837 8.813303 7.664196 6.671563 7.898846 0.000000 4.881639 3.845399 2.275012 5.807041 5.997240 2.091831 3.901603 4.556051 6.253609 4.676400 6.914166 5.746506 7.008084 3.351161 8.176714 8.331163 9.342815 6.599272 9.415084 2.526776 1.099211 10.673683 10.806364 6.114251 7.344787 6.660971 5.419699 8.368376 8.649021 7.087696 5.945365 7.455467 1.807395 0.000000 4.999534 2.825454 3.566629 5.208830 5.936383 2.128937 4.328715 4.282520 5.644918 4.696608 6.346258 5.571351 6.672013 2.805768 7.441294 7.984344 8.646379 6.765403 8.894022 3.231004 1.103014 9.854854 10.307918 5.261626 6.728363 6.625501 5.241691 7.493205 8.449128 7.082602 6.349141 7.718635 1.788315 1.810160 0.000000 7.740492 8.063176 10.617612 5.683366 6.279512 9.138103 8.420200 6.959212 6.171024 7.165115 4.514570 7.473305 4.884485 7.996854 3.275793 4.206580 2.182242 7.025765 2.886395 9.402447 10.340238 1.107017 2.954917 6.577760 5.531019 7.558672 8.359309 3.484945 4.958379 6.797155 8.064464 7.051603 10.631702 11.172775 10.265227 0.000000 6.919767 7.243064 10.301325 4.949296 6.268090 8.609012 8.220773 6.351295 5.029714 6.903270 4.049848 6.353582 4.869904 7.338127 2.634291 4.620833 2.177527 7.298992 3.480095 9.052490 9.746847 1.102893 4.080840 5.379773 4.220096 6.370805 7.159658 2.351300 5.584776 7.312299 8.258752 7.346022 9.862173 10.655473 9.737040 1.784621 0.000000 7.390364 8.319686 10.721993 5.688924 6.305006 9.332796 8.493258 6.946538 5.946198 7.205977 4.516940 7.027429 4.896263 8.173899 3.280754 4.219645 2.181719 7.066919 2.889361 9.518841 10.612463 1.107031 2.954432 6.546903 5.113571 6.856753 7.975900 3.509973 4.975455 7.072161 8.107773 6.865914 10.802038 11.420530 10.712988 1.775156 1.785364 0.000000 8.053547 8.842541 10.281633 6.292196 5.689821 9.303902 7.980583 7.226036 7.191146 6.898701 4.904901 8.227338 4.511067 8.428946 4.221548 3.273306 2.897520 5.903740 2.184174 9.187275 10.636819 2.963047 1.107252 7.812364 6.744247 8.289418 9.236637 4.974785 3.478101 5.474997 6.991408 5.754004 11.125147 11.283207 10.636986 2.519216 4.027522 3.081753 0.000000 7.712580 9.071113 10.387090 6.291177 5.715796 9.491107 8.055420 7.208983 6.991995 6.938069 4.901283 7.818118 4.520382 8.592056 4.217959 3.288204 2.889495 5.952843 2.183896 9.303514 10.897307 2.954331 1.107043 7.778939 6.398503 7.648352 8.884519 4.984077 3.503471 5.813922 7.041523 5.525909 11.283047 11.524893 11.065293 3.074796 4.018880 2.510179 1.775678 0.000000 7.605371 8.906091 9.566817 6.269908 4.968858 8.955909 7.255057 6.924325 7.286910 6.310744 4.881351 8.028939 4.051289 8.260662 4.624350 2.636438 3.481279 4.837997 2.177339 8.577106 10.371491 4.080772 1.103164 8.076058 6.943068 8.009246 9.095101 5.592498 2.344835 4.483018 5.911155 4.446109 10.912018 10.882196 10.515166 4.020740 5.164434 4.018231 1.783764 1.784030 0.000000 C16H18N4O3 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 0 296.1961999999998 AuxInfo=1/0/N:23,22,18,21,9,12,16,15,19,17,13,11,10,14,20,8,7,5,6,4,2,3,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,21.1,22.1/rA:41OO1O1NNNN2CCC3C3CC3C3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s4;s4;s5s7s8;s4;s1s9;s5s11;s2s6s8;s11;s13;s15;s5;s16s17;s3s6s7;s6;s17;s19;s9;s9;s12;s12;s15;s16;s18;s18;s18;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5367799 0.1788748 0.1470817 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= 15225 NPrTT= 78352 LenC2= 13365 LenP2D= 42564. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 2.61D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 258 258 258 258 258 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1063.33634945824 -1063.35266381773 -0.016314359491 -1063.31807219177 0.034591625956 -1061.66297882480 1.655093366975 -1061.66333131334 -0.000352488540 -1061.53646267457 0.126868638762 -1062.21831746549 -0.681854790916 -1054.04361599908 8.174701466413 -1063.00110365845 -8.957487659375 -1063.71262443520 -0.711520776746 -1063.75962236898 -0.046997933783 -1063.83544730212 -0.075824933143 -1063.83856606883 -0.003118766702 -1063.84012005159 -0.001553982768 -1063.84045809378 -0.000338042181 -1063.84048572603 -0.000027632254 -1063.84049213296 -0.000006406932 -1063.84049356039 -0.000001427433 -1063.84049388052 -0.000000320129 -1063.84049399737 -0.000000116846 -1063.84049400693 -0.000000009559 -1063.84049400783 -0.000000000902 -1063.84049400813 -0.000000000297 -1063.84049400811 0.000000000019 -1063.84049401 24 1.058905057605e+03 -6.491907463925e+03 2.363442462508e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284796. IVT= 234532 IEndB= 234532 NGot= 939524096 MDV= 308756249 LenX= 308756249 LenY= 308685052 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640062442. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 1.24D+03 2.47D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 4.04D+02 3.30D+00. 123 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 1.57D+00 1.16D-01. 123 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 8.90D-04 2.60D-03. 93 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 1.09D-07 2.00D-05. 13 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 1.08D-11 2.90D-07. 2 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 3.39D-15 4.05D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 600 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 362.676 9.168 215.262 4.310 5.746 125.687 718.895 67.257 445.815 27.514 39.149 220.663 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4865.900S Thu Nov 2 09:20:44 2017 -18.78507 -18.75635 -18.74335 -14.08211 -14.05301 -14.05135 -14.00186 -10.02976 -10.02478 -10.01784 -10.01241 -9.96765 -9.96739 -9.95889 -9.94970 -9.93951 -9.92647 -9.92378 -9.92171 -9.91949 -9.91564 -9.90388 -9.90352 -0.99028 -0.96500 -0.95584 -0.93040 -0.88243 -0.86644 -0.83797 -0.79240 -0.73188 -0.72622 -0.71039 -0.67705 -0.66834 -0.65159 -0.64610 -0.60310 -0.59901 -0.58744 -0.57056 -0.55161 -0.53569 -0.52058 -0.51150 -0.46784 -0.45935 -0.45191 -0.44288 -0.44011 -0.42879 -0.42677 -0.41775 -0.41157 -0.40659 -0.39720 -0.38962 -0.38398 -0.37636 -0.36939 -0.36577 -0.36507 -0.36162 -0.36112 -0.35386 -0.35148 -0.34742 -0.34425 -0.33704 -0.32602 -0.31719 -0.31578 -0.30083 -0.27478 -0.25783 -0.24476 -0.23567 -0.22921 -0.22185 -0.21402 -0.20917 -0.18338 -0.10247 -0.04905 -0.04391 -0.02321 0.00653 0.03253 0.05417 0.07172 0.07431 0.07893 0.08458 0.08783 0.09212 0.09499 0.10297 0.10616 0.11037 0.11749 0.11940 0.13095 0.13343 0.13534 0.14092 0.14446 0.15514 0.15824 0.15930 0.16470 0.17032 0.17439 0.18064 0.18419 0.19073 0.19547 0.19598 0.20265 0.20455 0.21146 0.21710 0.22560 0.23112 0.23320 0.23549 0.24300 0.24921 0.25681 0.26029 0.26987 0.27233 0.27421 0.28537 0.29023 0.29500 0.29752 0.31145 0.31636 0.32107 0.32499 0.32998 0.33648 0.34094 0.34430 0.35351 0.35513 0.36241 0.37086 0.37341 0.38021 0.38303 0.38701 0.39719 0.40835 0.41166 0.41431 0.42382 0.42803 0.43051 0.44465 0.45216 0.45770 0.47097 0.48063 0.48613 0.49307 0.49560 0.49964 0.51135 0.52148 0.53770 0.55774 0.56072 0.56155 0.57758 0.60691 0.61971 0.63253 0.64375 0.67370 0.68093 0.69042 0.69454 0.71245 0.73920 0.75624 0.76687 0.77032 0.78879 0.82010 0.82673 0.83730 0.84902 0.85090 0.85573 0.86052 0.87386 0.88387 0.90486 0.92613 0.93405 0.95217 0.95968 0.96334 0.97048 0.98645 0.99949 1.00869 1.02067 1.03131 1.04556 1.05942 1.06030 1.07872 1.08271 1.09039 1.10656 1.11344 1.12651 1.14233 1.14791 1.15278 1.15867 1.17576 1.18748 1.19409 1.20330 1.22796 1.23385 1.27023 1.30683 1.32268 1.35819 1.37392 1.41372 1.43479 1.50099 1.53129 1.59091 1.67817 1.73944 1.79705 22.28651 22.38514 22.43820 22.51687 22.53021 22.54607 22.55675 22.56341 22.59521 22.61311 22.61737 22.63813 22.65157 22.69060 22.71587 22.80561 31.49083 31.50014 31.55823 31.56951 41.54271 41.54413 41.56456 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 O O O N N N N 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 -0.219775 -0.244525 -0.216566 -0.164598 -0.180642 -0.206396 -0.084180 -0.063791 -0.436192 0.208117 0.298911 -0.318652 0.226047 0.288076 -0.638685 -0.595330 0.399523 -0.668644 0.375006 0.055045 -0.603296 -0.819402 -0.820222 0.297582 0.235631 0.228044 0.230270 0.244591 0.257094 0.240147 0.317568 0.239608 0.245927 0.269847 0.243547 0.229936 0.233708 0.228077 0.228668 0.227556 0.232370 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N N N N C C C C C C C C C C C C C C C C -0.219775 -0.244525 -0.216566 -0.164598 -0.180642 -0.206396 -0.084180 -0.063791 0.097021 0.208117 0.298911 0.139662 0.226047 0.288076 -0.394094 -0.338236 0.399523 0.128679 0.375006 0.055045 0.156024 -0.127681 -0.131627 0.00000 -2.79574616e+00 -7.91251025e-01 3.86952406e-02 3.62675745e+02 9.16847753e+00 2.15262193e+02 4.30956662e+00 5.74588948e+00 1.25686959e+02 -10.8713 -1.4629 -0.0003 0.0009 0.0010 6.5279 39.0688 41.9265 68.8512 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.0047 41.9178 68.8463 83.1249 92.5962 108.5249 109.0968 114.1368 138.3751 157.4084 168.1227 186.1232 219.7865 229.4150 236.5275 242.9392 270.0848 292.3104 295.9740 309.6779 330.3505 337.2295 350.9958 384.7059 394.2493 411.1839 434.5289 456.5995 494.1531 496.3304 552.5283 577.3090 607.4368 618.3512 630.4467 637.9886 675.6315 705.3134 719.6511 727.6890 736.9610 740.9340 771.2288 805.5044 818.7975 841.2774 864.3535 865.2878 908.0372 926.9411 949.0838 979.3893 999.0986 1009.8199 1012.0218 1026.5193 1051.0084 1051.5053 1068.6199 1092.4373 1111.7204 1121.8879 1125.9432 1145.9285 1168.8120 1174.9202 1217.6057 1227.0342 1236.4669 1252.0121 1290.4444 1301.6560 1311.4601 1324.8225 1335.0297 1353.4109 1385.4595 1394.1934 1400.6760 1407.8874 1420.9144 1426.3276 1435.7100 1461.1856 1464.3739 1473.0289 1473.5251 1475.4589 1476.6539 1480.2617 1482.2209 1486.5471 1499.7369 1516.7193 1558.4606 1582.4216 1594.6749 1627.2905 1633.5886 2969.3533 2971.0558 2995.4461 3008.3911 3017.7878 3040.2552 3044.3160 3053.0443 3082.0554 3085.7303 3085.9192 3086.9993 3097.8569 3129.5387 3130.1765 3141.9958 3142.6603 3160.1717 4.0158 5.1944 2.4686 3.2873 3.7165 1.5301 1.0409 1.9664 1.9606 2.3256 2.4203 5.0935 1.5682 3.3668 3.1738 2.4686 3.6043 3.5751 3.6366 4.9522 3.4677 3.9719 4.2212 6.8436 4.4105 5.3959 5.7937 3.8612 7.3353 5.2856 4.8104 5.0830 7.4106 6.1949 5.5900 5.8202 8.2701 8.2139 9.4187 4.5320 4.6794 5.2425 4.7531 4.6222 2.5410 2.0737 1.3914 1.4803 4.8627 3.6657 5.1431 2.6756 3.2306 1.7154 1.6375 1.4340 2.4639 2.6416 2.8559 2.4111 2.6928 1.3208 1.3245 3.5731 2.4215 1.1949 1.5145 1.9842 2.1266 3.2612 1.5379 2.1600 1.4580 4.4691 1.7666 4.6300 4.5514 1.3290 3.0435 1.2857 1.3227 1.4808 2.1078 1.0474 1.1023 1.1229 1.0651 1.0682 1.0483 1.1444 1.1121 1.5252 1.0758 3.1610 7.6628 8.3278 10.9109 9.2399 7.1817 1.0377 1.0382 1.0342 1.0335 1.0577 1.0971 1.0968 1.0601 1.0983 1.0979 1.1024 1.1088 1.1020 1.1071 1.1003 1.1014 1.0911 1.0905 0.0036 0.0054 0.0069 0.0134 0.0188 0.0106 0.0073 0.0151 0.0221 0.0340 0.0403 0.1040 0.0446 0.1044 0.1046 0.0858 0.1549 0.1800 0.1877 0.2798 0.2230 0.2661 0.3064 0.5968 0.4039 0.5375 0.6445 0.4743 1.0553 0.7672 0.8652 0.9981 1.6110 1.3956 1.3091 1.3958 2.2242 2.4075 2.8740 1.4139 1.4974 1.6957 1.6657 1.7670 1.0037 0.8647 0.6125 0.6530 2.3623 1.8557 2.7295 1.5121 1.9000 1.0306 0.9881 0.8903 1.6036 1.7208 1.9215 1.6954 1.9608 0.9795 0.9893 2.7645 1.9491 0.9718 1.3229 1.7602 1.9156 3.0119 1.5089 2.1563 1.4775 4.6216 1.8552 4.9968 5.1474 1.5220 3.5180 1.5015 1.5734 1.7750 2.5598 1.3175 1.3927 1.4356 1.3626 1.3701 1.3468 1.4774 1.4395 1.9858 1.4257 4.2844 10.9655 12.2863 16.3476 14.4161 11.2917 5.3906 5.3995 5.4673 5.5111 5.6753 5.9745 5.9893 5.8219 6.1467 6.1594 6.1855 6.2254 6.2311 6.3887 6.3519 6.4063 6.3491 6.4164 0.1136 1.0059 2.0578 1.3798 7.6576 0.3995 0.0313 0.9846 5.4431 0.6182 3.3283 4.7162 1.0044 2.9306 0.4936 0.7502 1.4129 1.3162 3.8589 0.6516 5.8986 0.7194 3.0448 19.4865 6.1823 8.4681 4.8189 8.4937 0.7370 9.2609 0.6361 7.5552 59.4819 3.6194 9.7261 8.9396 14.1474 8.4096 33.0080 3.9530 10.6270 3.5868 15.6278 7.2055 15.7386 15.0084 26.6303 3.6155 34.0055 15.2547 12.6104 6.9300 42.8372 47.3745 50.1854 15.0189 1.3476 1.8410 105.4389 8.3083 98.0658 0.5990 1.0446 25.3754 2.5797 0.5005 6.3009 55.2318 17.6515 23.4038 40.3542 61.6242 47.3101 64.2471 9.6840 12.4946 30.6729 19.6096 85.1415 38.6449 58.3869 45.7251 5.4298 0.3140 26.5741 12.4487 31.0501 16.3183 14.4439 7.1053 20.5943 53.0180 18.2972 101.0950 563.5417 214.4239 794.7222 69.4399 46.2537 78.3137 20.0968 38.6852 34.6604 52.1643 37.5757 2.3138 28.3858 30.9278 8.0617 16.1047 14.3262 18.5195 9.9766 1.2572 0.6899 9.9561 6.3727 8 8 8 7 7 7 7 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 0.09 -0.01 0.04 -0.09 0.02 -0.04 0.00 -0.03 -0.03 -0.01 0.00 0.14 0.00 -0.01 0.09 -0.05 0.01 -0.08 0.00 -0.01 0.06 0.00 0.00 0.07 0.00 0.00 0.14 0.00 0.00 0.08 0.00 0.00 0.08 0.14 -0.02 0.03 0.00 0.00 0.05 -0.05 0.01 -0.02 0.00 -0.01 0.05 0.00 0.01 -0.04 0.01 0.00 -0.04 0.00 -0.01 0.12 0.01 0.01 -0.10 -0.01 -0.01 -0.01 -0.09 0.04 -0.19 0.02 0.00 -0.09 0.02 0.02 -0.22 -0.12 -0.04 0.11 0.01 0.06 0.25 0.27 -0.07 0.09 0.14 -0.01 -0.11 0.01 -0.01 0.09 0.00 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