Gaussian 09 GINC-KIMIK2064 CBGUSER 000269742 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 376.2377999999997 0 1 AuxInfo=1/0/N:29,27,28,24,25,21,22,23,19,20,16,17,26,10,15,11,18,13,12,14,7,6,9,8,4,5,2,3,1/E:(2,3)(4,5)(6,7)(9,10)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,25.1,26.1,27.1,28.1/rA:45OO1O1O1O1NN2NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;s1;s10;s6;s1;s8s12;;s12;s14;s9s17;s13;s13;s15s19;s15s20;s16s18;s11;s11;s7s15;s24;s25;s27s28;s10;s10;s16;s17;s19;s20;s21;s22;s23;s24;s25;s6;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17210.inp" -scrdir="/scratch/" chk=000269742.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000269742 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 4 5 6 6 6 7 8 9 10 10 10 11 11 12 12 13 13 14 15 15 15 16 16 17 17 18 19 19 20 20 21 22 23 24 24 25 25 26 27 27 28 28 29 10 13 8 8 9 9 7 12 41 26 14 18 11 30 31 24 25 14 16 19 20 17 21 22 26 23 32 18 33 23 21 34 22 35 36 37 38 27 39 28 40 42 29 43 29 44 45 1.4682 1.3662 1.2159 1.2355 1.2205 1.2201 1.385 1.3795 1.0513 1.3089 1.4537 1.468 1.5027 1.1045 1.1045 1.4026 1.4026 1.4363 1.4359 1.4038 1.4142 1.4132 1.406 1.4143 1.4677 1.3686 1.0962 1.3864 1.106 1.4269 1.3947 1.0848 1.3852 1.0892 1.0916 1.0937 1.0987 1.3976 1.0892 1.3976 1.0892 1.105 1.3987 1.0892 1.3987 1.0892 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 7 12 6 2 2 3 4 4 5 1 1 1 11 11 30 10 10 24 6 6 14 1 1 19 8 8 12 21 21 22 12 12 23 14 14 18 9 9 17 13 13 21 13 13 22 15 15 19 15 15 20 16 16 18 11 11 27 11 11 28 7 7 15 24 24 29 25 25 29 27 27 28 1 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 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 29 29 29 13 12 41 41 26 3 14 14 5 18 18 11 30 31 30 31 31 24 25 25 14 16 16 19 20 20 12 17 17 22 26 26 23 32 32 18 33 33 17 23 23 21 34 34 22 35 35 19 36 36 20 37 37 18 38 38 27 39 39 28 40 40 15 42 42 29 43 43 29 44 44 28 45 45 118.3482 118.6369 121.6769 119.6862 117.8632 123.3049 118.7247 117.9704 124.9539 117.4775 117.5686 103.3604 108.3946 108.3922 113.0237 113.0357 110.2276 120.012 120.017 119.9707 120.0915 121.6912 118.2174 125.7652 112.7604 121.4743 123.3967 116.9167 119.6866 119.3694 118.6884 121.9422 121.2263 118.2751 120.4987 120.35 119.266 120.3839 120.2847 119.1495 120.5658 118.5944 121.6193 119.7864 118.9538 119.1994 121.8468 120.9813 120.0788 118.9399 120.6268 119.5185 119.8547 119.9539 121.5331 118.513 119.8809 120.1823 119.9347 119.8803 120.187 119.9307 119.6448 125.1205 115.2346 120.1334 119.8721 119.9941 120.1341 119.8717 119.9938 119.9956 120.002 120.002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 10 10 12 41 7 7 41 41 6 6 2 2 3 3 4 4 5 5 1 1 30 30 31 31 10 10 25 25 10 10 24 24 6 6 16 16 6 6 14 14 1 1 20 20 1 1 19 19 8 8 12 12 22 22 26 26 21 21 26 26 21 21 22 22 12 12 32 32 14 14 33 33 9 9 17 17 13 13 34 34 13 13 35 35 11 11 39 39 11 11 40 40 24 24 43 43 25 25 44 44 1 1 1 1 1 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 28 10 10 10 13 13 7 7 12 12 12 12 26 26 14 14 14 14 18 18 18 18 11 11 11 11 11 11 24 24 24 24 25 25 25 25 14 14 14 14 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 26 26 26 26 23 23 23 23 18 18 18 18 23 23 23 23 21 21 21 21 22 22 22 22 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 11 30 31 19 20 26 26 14 16 14 16 15 42 12 17 12 17 17 23 17 23 24 25 24 25 24 25 27 39 27 39 28 40 28 40 8 17 8 17 23 32 23 32 21 34 21 34 22 35 22 35 18 33 18 33 19 36 19 36 20 37 20 37 7 42 7 42 18 38 18 38 9 23 9 23 16 38 16 38 15 36 15 36 15 37 15 37 29 43 29 43 29 44 29 44 28 45 28 45 27 45 27 45 179.9923 59.8189 -59.8216 -0.0184 179.9847 179.9969 -0.0048 179.9995 -0.0005 0.0013 -179.9988 -179.9993 -0.0003 179.9981 -0.0019 -0.0019 179.9981 -179.9999 0.0 0.0004 -179.9997 -89.6746 90.154 27.2836 -152.8878 153.3643 -26.8071 -179.4015 1.124 0.7698 -178.7047 179.3984 -1.1207 -0.7729 178.708 0.0004 -179.9997 -179.9996 0.0004 179.9997 -0.0003 -0.0003 179.9997 -179.9947 0.0054 0.0018 -179.9981 179.9953 -0.0056 -0.0017 179.9974 179.9998 -0.0001 -0.0002 179.9999 -0.0009 179.9993 179.9994 -0.0005 0.001 -179.9987 -179.9993 0.001 179.9942 -0.0049 -0.0055 179.9954 0.0 -180.0 -180.0 0.0 179.9998 -0.0001 -0.0003 179.9998 -179.9997 0.0003 0.0002 -179.9998 -0.0005 179.9994 179.9994 -0.0007 0.0003 180.0 -179.9988 0.0009 -0.262 179.9678 179.2138 -0.5564 0.2683 -179.9634 -179.214 0.5544 -0.2429 179.9886 179.527 -0.2414 0.2398 -179.9918 -179.5283 0.2402 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 111342 LenC2= 14013 LenP2D= 43319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 3.10D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00722 0.00792 0.00807 0.00983 0.01193 0.01494 0.01520 0.01534 0.01610 0.01672 0.01723 0.01766 0.01785 0.01818 0.01848 0.01926 0.01949 0.01960 0.01993 0.02036 0.02048 0.02063 0.02081 0.02084 0.02084 0.02091 0.02097 0.02104 0.02108 0.02112 0.02113 0.02113 0.02125 0.02137 0.02160 0.02234 0.02303 0.02903 0.06525 0.07172 0.09406 0.09524 0.11312 0.13503 0.13779 0.15685 0.15956 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16021 0.16043 0.19450 0.21718 0.21924 0.22000 0.22005 0.22040 0.22107 0.22318 0.22860 0.23019 0.23561 0.24185 0.24405 0.24786 0.24930 0.24999 0.25000 0.25000 0.25000 0.25001 0.25115 0.25352 0.27362 0.31603 0.32897 0.33127 0.33184 0.33189 0.33618 0.33823 0.34175 0.34397 0.34661 0.34882 0.34906 0.34909 0.34910 0.34911 0.34916 0.35459 0.35861 0.36229 0.36380 0.36566 0.38757 0.39641 0.40401 0.40777 0.41457 0.41640 0.41667 0.42639 0.44072 0.44223 0.45342 0.45425 0.45703 0.45873 0.46038 0.46711 0.47768 0.48390 0.49004 0.49910 0.53461 0.63583 0.66555 0.79598 0.89867 0.95177 0.96597 RFO step: Lambda=-2.46658513D-07. 1 2 0.00156275 0.00000094 0.00000116 0.00000111 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 2.82361 2.63486 2.43310 2.49007 2.44773 2.44356 2.62155 2.59917 1.97194 2.50234 2.76001 2.78208 2.85066 2.09363 2.09363 2.67831 2.67830 2.73430 2.71199 2.68396 2.69250 2.66837 2.68670 2.70266 2.75358 2.62813 2.06214 2.64371 2.06530 2.69311 2.66110 2.06606 2.64142 2.06748 2.07333 2.06764 2.06555 2.66913 2.07259 2.66915 2.07258 2.09340 2.67303 2.07004 2.67303 2.07004 2.07055 2.05378 2.10142 2.16789 2.01387 2.01760 2.12950 2.08686 2.06682 2.16580 2.05256 2.06482 1.88326 1.89181 1.89199 1.94493 1.94498 1.90531 2.10146 2.10164 2.08007 2.12512 2.10562 2.05244 2.18004 2.00798 2.09517 2.13331 2.03753 2.11234 2.06738 2.08092 2.13489 2.11664 2.04666 2.11989 2.07933 2.09354 2.11031 2.08033 2.08414 2.11872 2.08104 2.11713 2.08501 2.09696 2.06381 2.12241 2.11935 2.08460 2.07923 2.10647 2.07403 2.10268 2.08690 2.12074 2.07555 2.10291 2.08714 2.09313 2.10286 2.08716 2.09316 2.12670 2.11973 2.03675 2.09420 2.09380 2.09518 2.09425 2.09378 2.09516 2.09209 2.09557 2.09553 3.14033 1.03185 -1.03420 -0.00034 3.14147 3.14091 -0.00097 3.14090 -0.00081 -0.00043 3.14104 3.14045 -0.00022 -3.14143 0.00009 -0.00006 3.14147 -3.14130 0.00025 -0.00017 3.14139 -1.56759 1.56915 0.50734 -2.63910 2.64040 -0.50604 3.13493 -0.00117 -0.00188 -3.13797 -3.13497 0.00116 0.00184 3.13796 -0.00025 3.14142 3.14146 -0.00006 -3.14141 0.00013 0.00007 -3.14157 -3.14132 0.00013 0.00005 3.14149 3.14143 -0.00012 0.00004 -3.14151 -3.14151 0.00008 0.00001 -3.14158 0.00002 -3.14150 3.14127 -0.00024 0.00007 3.14146 -3.14117 0.00022 3.14115 -0.00133 -0.00080 3.13991 -0.00004 3.14153 -3.14157 0.00000 3.14158 0.00003 -0.00001 -3.14156 -3.14157 0.00005 -0.00001 -3.14158 -0.00008 3.14144 -3.14153 -0.00001 -0.00010 -3.14149 3.14145 0.00006 0.00170 3.14131 3.13778 -0.00580 -0.00162 -3.14125 -3.13772 0.00583 -0.00146 3.13859 -3.14106 -0.00102 0.00141 -3.13863 3.14104 0.00100 -0.00001 -0.00001 -0.00014 0.00033 -0.00002 -0.00005 -0.00003 -0.00001 0.00005 0.00002 -0.00008 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00004 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00005 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00007 0.00007 -0.00003 -0.00005 0.00009 0.00003 -0.00025 -0.00032 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00007 0.00000 0.00009 0.00001 -0.00001 -0.00002 -0.00005 0.00001 0.00005 -0.00003 0.00004 -0.00003 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00005 -0.00004 0.00007 -0.00003 -0.00005 -0.00017 0.00004 0.00010 -0.00015 0.00007 0.00007 -0.00003 0.00000 -0.00008 0.00004 0.00007 0.00000 0.00001 0.00000 -0.00001 -0.00008 0.00007 0.00001 -0.00004 -0.00001 0.00005 -0.00006 0.00007 -0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00006 -0.00006 0.00003 0.00002 -0.00005 -0.00005 0.00001 0.00004 -0.00001 0.00003 -0.00002 0.00005 -0.00004 0.00000 -0.00001 -0.00001 0.00002 0.00006 -0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00003 0.00007 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00033 0.00030 0.00035 0.00012 0.00006 -0.00004 -0.00010 -0.00001 0.00001 0.00005 0.00007 0.00017 -0.00010 -0.00010 -0.00007 0.00018 0.00021 0.00007 0.00008 -0.00008 -0.00007 -0.00017 0.00000 -0.00017 0.00001 -0.00009 0.00009 0.00009 -0.00009 -0.00009 -0.00026 -0.00009 0.00009 0.00009 0.00026 0.00007 0.00004 0.00005 0.00002 -0.00003 -0.00002 -0.00002 0.00000 -0.00004 0.00002 0.00003 0.00009 0.00002 0.00003 -0.00004 -0.00003 -0.00004 -0.00003 -0.00001 0.00000 -0.00002 -0.00004 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00017 0.00009 -0.00015 0.00011 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00006 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00018 0.00017 0.00000 0.00001 -0.00018 -0.00017 0.00008 0.00004 0.00009 0.00005 -0.00008 -0.00004 -0.00009 -0.00005 0.00002 -0.00001 -0.00020 0.00053 -0.00004 -0.00009 -0.00003 -0.00001 0.00012 0.00001 -0.00023 0.00022 0.00003 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00002 0.00004 0.00003 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00009 0.00003 0.00003 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00021 -0.00020 0.00002 -0.00001 0.00017 -0.00017 0.00011 -0.00007 -0.00004 -0.00002 -0.00003 -0.00011 0.00006 0.00006 0.00003 0.00002 -0.00001 0.00000 -0.00005 0.00000 0.00004 0.00001 0.00005 -0.00006 0.00010 0.00003 -0.00013 0.00001 0.00002 -0.00002 0.00003 -0.00007 0.00005 0.00010 -0.00010 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00003 -0.00001 0.00003 -0.00005 0.00002 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00007 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00006 -0.00001 -0.00005 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00054 0.00050 0.00054 0.00058 0.00041 -0.00001 -0.00023 0.00000 0.00009 0.00021 0.00030 0.00069 -0.00034 0.00039 0.00048 0.00028 0.00038 -0.00031 -0.00028 0.00032 0.00036 0.00033 0.00023 0.00033 0.00022 0.00045 0.00034 0.00001 0.00004 0.00011 0.00014 -0.00001 -0.00004 -0.00012 -0.00014 0.00029 0.00019 0.00021 0.00011 -0.00016 -0.00010 -0.00007 -0.00002 -0.00012 0.00001 0.00006 0.00018 0.00008 0.00011 -0.00007 -0.00005 -0.00017 -0.00010 -0.00007 0.00000 -0.00007 -0.00010 0.00000 -0.00003 0.00005 0.00004 -0.00001 -0.00003 -0.00060 0.00038 -0.00053 0.00045 0.00000 0.00003 -0.00006 -0.00003 0.00003 0.00000 -0.00004 -0.00007 0.00000 -0.00002 0.00004 0.00001 0.00002 0.00004 -0.00011 -0.00008 0.00002 0.00004 -0.00001 0.00001 -0.00006 -0.00005 -0.00009 -0.00008 0.00007 0.00005 0.00010 0.00007 0.00001 0.00005 0.00000 0.00004 -0.00002 -0.00006 0.00000 -0.00004 0.00000 -0.00003 -0.00013 0.00054 0.00004 -0.00002 -0.00006 -0.00007 0.00021 0.00005 -0.00048 -0.00010 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00010 -0.00001 -0.00003 0.00003 0.00011 0.00002 -0.00002 0.00000 -0.00004 0.00002 -0.00004 0.00001 0.00007 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00004 -0.00005 0.00028 -0.00022 -0.00003 -0.00017 0.00022 -0.00006 -0.00004 0.00000 0.00004 -0.00005 -0.00003 -0.00019 0.00010 0.00013 0.00003 0.00003 -0.00001 -0.00001 -0.00012 0.00007 0.00005 -0.00003 0.00004 -0.00001 0.00004 0.00009 -0.00014 -0.00002 0.00002 0.00000 0.00002 -0.00004 0.00002 0.00010 -0.00004 -0.00006 0.00004 0.00000 -0.00004 -0.00001 -0.00002 0.00003 0.00002 -0.00002 0.00000 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00005 -0.00006 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00088 0.00080 0.00089 0.00070 0.00047 -0.00005 -0.00034 -0.00001 0.00010 0.00026 0.00036 0.00086 -0.00044 0.00029 0.00042 0.00046 0.00058 -0.00024 -0.00020 0.00024 0.00028 0.00017 0.00024 0.00016 0.00023 0.00036 0.00043 0.00009 -0.00005 0.00002 -0.00012 -0.00010 0.00005 -0.00003 0.00012 0.00036 0.00023 0.00026 0.00013 -0.00019 -0.00012 -0.00009 -0.00002 -0.00015 0.00003 0.00009 0.00027 0.00011 0.00014 -0.00011 -0.00008 -0.00021 -0.00012 -0.00009 0.00000 -0.00009 -0.00014 0.00000 -0.00006 0.00007 0.00006 -0.00002 -0.00003 -0.00077 0.00047 -0.00068 0.00056 0.00001 0.00004 -0.00006 -0.00003 0.00004 0.00000 -0.00004 -0.00008 0.00000 -0.00003 0.00004 0.00001 0.00001 0.00006 -0.00017 -0.00011 0.00003 0.00004 0.00000 0.00001 -0.00005 -0.00005 0.00009 0.00009 0.00007 0.00006 -0.00008 -0.00010 0.00009 0.00009 0.00009 0.00009 -0.00010 -0.00010 -0.00009 -0.00009 2.82362 2.63483 2.43297 2.49061 2.44777 2.44353 2.62149 2.59911 1.97215 2.50238 2.75953 2.78198 2.85068 2.09362 2.09362 2.67830 2.67829 2.73439 2.71198 2.68392 2.69252 2.66848 2.68672 2.70264 2.75358 2.62809 2.06216 2.64367 2.06530 2.69318 2.66109 2.06606 2.64142 2.06747 2.07331 2.06763 2.06554 2.66912 2.07258 2.66914 2.07257 2.09339 2.67302 2.07002 2.67301 2.07003 2.07054 2.05374 2.10137 2.16817 2.01365 2.01757 2.12934 2.08709 2.06676 2.16576 2.05256 2.06487 1.88320 1.89178 1.89180 1.94502 1.94511 1.90533 2.10149 2.10163 2.08006 2.12500 2.10569 2.05250 2.18001 2.00802 2.09515 2.13336 2.03763 2.11220 2.06736 2.08094 2.13489 2.11665 2.04662 2.11991 2.07943 2.09351 2.11025 2.08037 2.08414 2.11868 2.08104 2.11711 2.08504 2.09698 2.06379 2.12241 2.11938 2.08459 2.07921 2.10646 2.07401 2.10271 2.08691 2.12079 2.07549 2.10291 2.08714 2.09312 2.10287 2.08715 2.09315 2.12671 2.11969 2.03678 2.09421 2.09380 2.09517 2.09424 2.09378 2.09516 2.09208 2.09557 2.09553 3.14121 1.03265 -1.03331 0.00037 -3.14124 3.14086 -0.00131 3.14089 -0.00072 -0.00017 3.14141 3.14131 -0.00066 -3.14114 0.00051 0.00041 -3.14114 -3.14155 0.00005 0.00007 -3.14151 -1.56743 1.56939 0.50750 -2.63887 2.64076 -0.50561 3.13502 -0.00122 -0.00186 -3.13810 -3.13507 0.00121 0.00181 3.13808 0.00011 -3.14153 -3.14147 0.00007 3.14159 0.00001 -0.00001 3.14159 -3.14147 0.00016 0.00014 -3.14142 3.14153 0.00002 -0.00007 -3.14159 3.14147 -0.00004 -0.00008 -3.14159 -0.00007 3.14155 3.14127 -0.00030 0.00014 3.14152 -3.14119 0.00019 3.14038 -0.00086 -0.00148 3.14047 -0.00003 3.14157 3.14155 -0.00004 -3.14156 0.00003 -0.00005 3.14154 -3.14157 0.00002 0.00003 -3.14157 -0.00007 3.14150 3.14149 -0.00012 -0.00007 -3.14145 3.14144 0.00006 0.00165 3.14126 3.13787 -0.00571 -0.00155 -3.14119 -3.13781 0.00574 -0.00136 3.13868 -3.14097 -0.00093 0.00131 -3.13873 3.14095 0.00091 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000329 0.000027 0.006706 0.001563 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.604022e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 4 5 6 6 6 7 8 9 10 10 10 11 11 12 12 13 13 14 15 15 15 16 16 17 17 18 19 19 20 20 21 22 23 24 24 25 25 26 27 27 28 28 29 10 13 8 8 9 9 7 12 41 26 14 18 11 30 31 24 25 14 16 19 20 17 21 22 26 23 32 18 33 23 21 34 22 35 36 37 38 27 39 28 40 42 29 43 29 44 45 1.4942 1.3943 1.2875 1.3177 1.2953 1.2931 1.3873 1.3754 1.0435 1.3242 1.4605 1.4722 1.5085 1.1079 1.1079 1.4173 1.4173 1.4469 1.4351 1.4203 1.4248 1.412 1.4217 1.4302 1.4571 1.3907 1.0912 1.399 1.0929 1.4251 1.4082 1.0933 1.3978 1.0941 1.0972 1.0941 1.093 1.4124 1.0968 1.4125 1.0968 1.1078 1.4145 1.0954 1.4145 1.0954 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 10 7 7 12 6 2 2 3 4 4 5 1 1 1 11 11 30 10 10 24 6 6 14 1 1 19 8 8 12 21 21 22 12 12 23 14 14 18 9 9 17 13 13 21 13 13 22 15 15 19 15 15 20 16 16 18 11 11 27 11 11 28 7 7 15 24 24 29 25 25 29 27 27 28 1 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 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 29 29 29 13 12 41 41 26 3 14 14 5 18 18 11 30 31 30 31 31 24 25 25 14 16 16 19 20 20 12 17 17 22 26 26 23 32 32 18 33 33 17 23 23 21 34 34 22 35 35 19 36 36 20 37 37 18 38 38 27 39 39 28 40 40 15 42 42 29 43 43 29 44 44 28 45 45 117.6731 120.4027 124.2109 115.3864 115.5999 122.0115 119.5685 118.42 124.091 117.6033 118.3057 107.9026 108.3925 108.4029 111.436 111.4393 109.166 120.4049 120.4152 119.1793 121.7604 120.6432 117.5964 124.9073 115.0486 120.0441 122.2298 116.7421 121.028 118.4519 119.228 122.3201 121.2745 117.2649 121.4606 119.1368 119.9512 120.9119 119.1939 119.4123 121.3938 119.235 121.3026 119.4624 120.1472 118.2476 121.6053 121.4299 119.439 119.1312 120.6919 118.8332 120.4749 119.5704 121.5095 118.9201 120.4878 119.5841 119.9274 120.4848 119.5855 119.929 121.8509 121.4518 116.6974 119.9889 119.966 120.0451 119.9914 119.9647 120.0437 119.8677 120.0672 120.0651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 10 10 12 41 7 7 41 41 6 6 2 2 3 3 4 4 5 5 1 1 30 30 31 31 10 10 25 25 10 10 24 24 6 6 16 16 6 6 14 14 1 1 20 20 1 1 19 19 8 8 12 12 22 22 26 26 21 21 26 26 21 21 22 22 12 12 32 32 14 14 33 33 9 9 17 17 13 13 34 34 13 13 35 35 11 11 39 39 11 11 40 40 24 24 43 43 25 25 44 1 1 1 1 1 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 24 24 24 24 25 25 25 25 27 27 27 27 28 28 28 10 10 10 13 13 7 7 12 12 12 12 26 26 14 14 14 14 18 18 18 18 11 11 11 11 11 11 24 24 24 24 25 25 25 25 14 14 14 14 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 26 26 26 26 23 23 23 23 18 18 18 18 23 23 23 23 21 21 21 21 22 22 22 22 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 11 30 31 19 20 26 26 14 16 14 16 15 42 12 17 12 17 17 23 17 23 24 25 24 25 24 25 27 39 27 39 28 40 28 40 8 17 8 17 23 32 23 32 21 34 21 34 22 35 22 35 18 33 18 33 19 36 19 36 20 37 20 37 7 42 7 42 18 38 18 38 9 23 9 23 16 38 16 38 15 36 15 36 15 37 15 37 29 43 29 43 29 44 29 44 28 45 28 45 27 45 27 179.9275 59.1205 -59.2556 -0.0193 -180.0068 179.9608 -0.0558 179.9602 -0.0466 -0.0247 179.9686 179.9343 -0.0128 -179.9907 0.0051 -0.0032 -180.0073 -179.9835 0.0145 -0.0097 -180.0118 -89.8165 89.9058 29.0685 -151.2092 151.2838 -28.9939 179.6181 -0.067 -0.1076 -179.7927 -179.6205 0.0663 0.1052 179.792 -0.0142 -180.0099 -180.0076 -0.0034 180.0106 0.0075 0.0042 180.001 -179.9841 0.0073 0.0028 -180.0057 179.9905 -0.007 0.0023 -179.9952 180.0047 0.0046 0.0006 -179.9995 0.0012 180.0054 179.9818 -0.014 0.004 179.9926 -179.9759 0.0126 179.9745 -0.076 -0.0457 179.9038 -0.0023 179.9965 180.001 -0.0002 -180.0006 0.0015 -0.0005 180.0016 -179.9986 0.0026 -0.0007 -179.9995 -0.0046 179.9913 180.0038 -0.0004 -0.0058 -179.9941 179.9916 0.0033 0.0975 179.9839 179.7815 -0.3321 -0.0926 -179.9801 -179.7783 0.3341 -0.0834 179.8278 -179.9697 -0.0585 0.081 -179.8302 179.9684 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 376.2377999999997 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3.774177 9.974164 11.153304 1.435121 7.502369 2.465162 5.101352 0.000000 11.292638 2.734917 3.642919 3.633386 2.768977 3.750282 4.886014 2.446021 2.476652 12.428158 13.706738 2.488723 9.988069 1.412042 7.314242 2.840254 0.000000 11.158922 4.133864 4.808672 2.369031 2.375880 4.214497 5.055707 3.734547 1.472212 12.401196 13.586614 2.839093 9.930541 2.423780 7.449500 2.433386 1.398992 0.000000 2.495557 10.037969 7.875579 11.624187 12.263261 6.075717 4.896842 8.789066 11.312554 2.905341 4.388717 7.284815 1.420289 8.540983 2.468269 7.543426 9.770318 9.912702 0.000000 2.378318 9.932755 8.049747 10.135708 11.170133 5.700135 4.318001 8.645447 10.068018 3.752007 4.797627 6.580873 1.424808 7.998145 2.457634 6.368051 8.997039 8.799280 2.464475 0.000000 3.751281 8.648668 6.471734 10.608356 11.077500 4.773844 3.703909 7.409566 10.192468 4.312599 5.789083 6.042645 2.440050 7.235298 1.421742 6.462497 8.509119 8.759606 1.408193 2.821399 0.000000 3.673289 8.540861 6.695886 8.974602 9.873675 4.305990 2.921764 7.254080 8.811985 4.916833 6.098427 5.193818 2.446279 6.604498 1.430186 5.065824 7.628238 7.497895 2.837971 1.397779 2.450357 0.000000 9.943016 5.019163 5.080893 2.773825 3.663526 3.714225 4.199953 4.288371 2.501822 11.240669 12.364854 2.462931 8.770772 2.828937 6.467515 1.390745 2.462789 1.425130 8.891488 7.567286 7.841914 6.324508 0.000000 3.273317 15.037794 12.959191 15.476255 16.584206 10.914869 9.594895 13.767021 15.474252 2.539376 1.417298 11.935114 4.550283 13.306671 7.314952 11.801402 14.379465 14.221675 5.242405 5.507443 6.608739 6.814451 12.982002 0.000000 3.274274 15.042669 12.964107 15.477696 16.586950 10.918155 9.597590 13.771540 15.476426 2.539504 1.417296 11.938112 4.551975 13.310291 7.317454 11.803343 14.382760 14.224096 5.244474 5.509226 6.611192 6.816635 12.983707 2.444617 0.000000 5.691021 6.326921 4.291667 8.293130 8.616416 2.294652 1.324180 5.054048 7.778901 6.588817 7.986750 3.566273 4.300069 4.759996 1.457132 4.131172 6.025877 6.326718 3.786757 3.803082 2.483488 2.529238 5.521590 8.748051 8.750893 0.000000 4.502951 16.377353 14.322807 16.541042 17.751537 12.222319 10.882363 15.101231 16.610268 3.838748 2.456629 13.199282 5.843351 14.590482 8.642784 12.986482 15.623719 15.398923 6.615122 6.694016 7.986279 8.045191 14.121206 1.412442 2.824975 10.085577 0.000000 4.503653 16.381856 14.327278 16.542427 17.754136 12.225279 10.884764 15.105377 16.612329 3.838820 2.456599 13.202021 5.844680 14.593812 8.644919 12.988277 15.626783 15.401193 6.616767 6.695505 7.988319 8.047065 14.122806 2.824916 1.412453 10.088062 2.448363 0.000000 5.008197 17.012244 14.962641 17.051531 18.310996 12.829994 11.475580 15.730388 17.153477 4.347024 2.838534 13.791711 6.395377 15.195806 9.238723 13.543440 16.213995 15.958517 7.207000 7.217446 8.595841 8.597928 14.660795 2.448073 2.448112 10.695325 1.414508 1.414506 0.000000 2.122431 12.752164 10.586486 14.012074 14.827850 8.777926 7.553301 11.507097 13.817385 1.107903 2.173615 9.937593 2.739371 11.227561 5.156416 10.058670 12.417821 12.463535 2.831048 4.066404 4.176545 5.088582 11.352948 2.697166 3.418837 6.517848 4.087842 4.596826 4.863939 0.000000 2.122562 12.755742 10.590328 14.012208 14.829172 8.780160 7.554985 11.510399 13.818200 1.107899 2.173653 9.939398 2.740492 11.229922 5.158245 10.059388 12.419775 12.464625 2.833301 4.067122 4.178843 5.089749 11.353388 3.419009 2.697124 6.519931 4.597050 4.087886 4.864095 1.805781 0.000000 7.773932 5.806185 4.944532 4.840754 5.787232 2.644681 2.428197 4.702176 4.668761 9.073193 10.197084 2.164532 6.605009 3.443904 4.419637 1.091235 3.931190 3.435828 6.787178 5.399568 5.829093 4.159165 2.170048 10.831429 10.832690 3.707567 11.985447 11.986617 12.525568 9.204980 9.205069 0.000000 12.313545 2.377770 3.951900 3.985518 2.450190 4.636414 5.859788 2.639200 2.700988 13.414473 14.718506 3.477254 10.991655 2.174687 8.270022 3.933158 1.092907 2.173143 10.706454 10.040287 9.408899 8.661537 3.456250 15.397207 15.400899 6.930987 16.657303 16.660747 17.256997 13.377015 13.379321 5.024088 0.000000 2.794072 10.748161 8.528532 12.661995 13.223923 6.940052 5.843072 9.529886 12.308746 2.600058 4.096468 8.202787 2.196842 9.400509 3.450968 8.552140 10.673926 10.890825 1.093313 3.463712 2.166298 3.931200 9.914632 4.962921 4.964842 4.649275 6.338506 6.340005 6.927311 2.343333 2.346202 7.834593 11.574518 0.000000 2.550575 10.619735 8.853666 10.195362 11.430138 6.393539 5.010065 9.339609 10.266094 4.042336 4.784021 7.117498 2.168546 8.560137 3.459601 6.694448 9.442080 9.088692 3.442731 1.094065 3.915035 2.180281 7.774929 5.390846 5.392236 4.705285 6.425424 6.426616 6.887404 4.493805 4.493911 5.652927 10.513092 4.353655 0.000000 4.652202 8.356065 6.105261 10.984249 11.234490 4.828889 4.013003 7.175519 10.448474 4.965304 6.472430 6.178461 3.431972 7.220319 2.181390 6.821814 8.566596 8.986818 2.165878 3.918560 1.097161 3.446619 8.212420 7.291159 7.293764 2.691121 8.686431 8.688623 9.309189 4.700425 4.703066 6.336837 9.383787 2.480059 5.012158 0.000000 4.546091 8.142685 6.505752 7.981299 9.012777 3.955942 2.609799 6.873202 7.900575 5.883556 6.965618 4.593664 3.442464 6.038203 2.179885 4.223237 6.925610 6.647100 3.932050 2.168460 3.438289 1.094145 5.399357 7.627580 7.629779 2.750473 8.791058 8.792994 9.321716 6.094781 6.095768 3.233252 7.991656 5.025220 2.526072 4.346342 0.000000 10.089675 6.076531 6.160566 2.425150 3.980913 4.610811 4.862764 5.380168 2.696449 11.455498 12.483616 3.462227 9.010974 3.921433 6.950301 2.172070 3.438333 2.175394 9.294981 7.718440 8.360623 6.587637 1.093042 13.060350 13.061284 6.179261 14.129129 14.130028 14.637042 11.626461 11.626182 2.531543 4.340533 10.352923 7.772413 8.844099 5.572754 0.000000 3.359752 14.628619 12.558554 15.181228 16.237445 10.565253 9.277438 13.371151 15.149002 2.744297 2.178644 11.590285 4.446008 12.937339 7.038927 11.493135 14.017008 13.889551 5.044720 5.383036 6.336229 6.602661 12.679049 1.096766 3.438415 8.426419 2.177982 3.921676 3.441573 2.489981 3.747644 10.551296 15.019474 4.784460 5.345706 6.984868 7.416975 12.786871 0.000000 3.361427 14.637544 12.567589 15.183849 16.242441 10.571305 9.282410 13.379439 15.152961 2.744532 2.178655 11.595789 4.449105 12.943973 7.043568 11.496693 14.023032 13.893971 5.048567 5.386294 6.340801 6.606685 12.682164 3.438422 1.096764 8.431685 3.921732 2.178006 3.441610 3.747471 2.489807 10.553610 15.026216 4.788029 5.348207 6.989727 7.421008 12.788579 4.344170 0.000000 8.258226 3.771693 1.770441 7.050006 6.764303 1.043505 2.154352 2.517792 6.211912 9.128180 10.545248 2.052156 6.867646 2.600356 4.024520 3.356424 4.005413 4.759870 6.271879 6.286056 4.892295 4.926515 4.513393 11.291031 11.294966 2.567580 12.636949 12.640487 13.262876 9.000155 9.003123 3.677063 4.711888 7.020320 7.083358 4.709280 4.756954 5.486852 10.918737 10.925988 0.000000 6.267574 6.015655 3.812938 8.857735 8.913120 2.520267 2.124014 4.804320 8.205181 6.967439 8.430089 3.895050 4.881900 4.840594 2.191084 4.763567 6.206753 6.733354 4.067666 4.648295 2.660920 3.496867 6.125784 9.210090 9.213472 1.107782 10.584842 10.587801 11.212920 6.796116 6.798922 4.541543 6.996013 4.732536 5.629488 2.394168 3.842870 6.901858 8.861091 8.867361 2.316763 0.000000 5.316702 16.992057 14.959045 17.061151 18.299962 12.858942 11.528155 15.722255 17.154521 4.715197 3.447537 13.812318 6.605387 15.198476 9.336623 13.575476 16.211169 15.965271 7.371430 7.395881 8.708329 8.722605 14.684576 2.177280 3.920388 10.758055 1.095416 3.441646 2.179989 4.789258 5.548839 12.574814 17.243631 7.104283 7.092820 9.399466 9.431711 14.668618 2.506772 5.017146 13.281816 11.261910 0.000000 5.317780 16.999789 14.966670 17.063566 18.304469 12.863964 11.532204 15.729352 17.158093 4.715315 3.447512 13.816993 6.607498 15.204180 9.340157 13.578554 16.216441 15.969187 7.374071 7.398300 8.711671 8.725699 14.687338 3.920333 2.177279 10.762217 3.441641 1.095419 2.179976 5.548584 4.789269 12.576823 17.249566 7.106675 7.094765 9.403084 9.434942 14.670185 5.017093 2.506788 13.287818 11.266871 4.347791 0.000000 6.066735 18.066172 16.032979 17.932035 19.254539 13.870720 12.508431 16.782353 18.079482 5.442713 3.934221 14.805012 7.458792 16.218054 10.300612 14.510267 17.210188 16.913561 8.298729 8.224203 9.684442 9.613967 15.595938 3.441189 3.441206 11.757742 2.180453 2.180428 1.095689 5.939274 5.939437 13.477766 18.261315 8.021384 7.825522 10.404504 10.297385 15.528465 4.346848 4.346855 14.324931 12.294240 2.511918 2.511861 0.000000 0.4509927 0.0373199 0.0349081 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= 288 288 289 289 290 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 111342 LenC2= 13797 LenP2D= 42719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 3.28D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 285 285 285 285 286 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1364.30549212079 -1364.45299913562 -0.147507014830 -1358.58161757354 5.871381562077 -1364.58716374684 -6.005546173294 -1363.86465796535 0.722505781487 -1364.88571226447 -1.021054299120 -1364.90690331438 -0.021191049912 -1364.91778348958 -0.010880175200 -1364.92264201004 -0.004858520463 -1364.92372620143 -0.001084191391 -1364.92380002390 -0.000073822463 -1364.92381689525 -0.000016871358 -1364.92382172001 -0.000004824758 -1364.92375290259 0.000068817422 -1364.92375566929 -0.000002766695 -1364.92375199137 0.000003677914 -1364.92376084884 -0.000008857472 -1364.92376577091 -0.000004922061 -1364.92376590917 -0.000000138268 -1364.92376591314 -0.000000003963 -1364.92376591353 -0.000000000394 -1364.92376591383 -0.000000000303 -1364.92376591385 -0.000000000021 -1364.92376591 23 1.360315116500e+03 -7.839755626731e+03 2.787527683351e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333556 IEndB= 333556 NGot= 402653184 MDV= 402440275 LenX= 402440275 LenY= 402336150 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.39474282e+00 9.46442287e-01 5.07218018e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007620297 -0.007057995 -0.000052781 -0.097274534 0.022022670 0.000197455 0.069607221 0.066012601 0.000448144 0.027373379 -0.095290179 -0.000696972 -0.092471792 0.034986583 0.000290404 0.010142003 0.004713370 0.000031298 -0.008344350 -0.006796493 -0.000046616 0.021475872 -0.068393986 -0.000501336 0.050902491 0.050502195 0.000342175 0.001770255 -0.005071229 -0.000029574 -0.001931190 0.015009587 0.000067672 0.000728738 0.012547318 0.000088831 -0.004979165 -0.008033337 -0.000039286 -0.001106960 -0.024354126 -0.000176086 -0.016555828 0.007977105 0.000058993 0.019754216 0.011943645 0.000076283 -0.014438246 0.012061805 0.000092582 0.018658804 0.001274458 0.000006461 0.004830756 0.003279957 0.000018625 -0.003720625 0.000024831 0.000006070 -0.001696715 0.006885538 0.000043575 -0.007044640 -0.010876106 -0.000072987 -0.016855218 -0.016893715 -0.000111992 -0.001795131 0.001924764 0.004536959 -0.001774388 0.002023525 -0.004477895 0.015691361 0.000207738 -0.000007449 0.003341024 -0.004070584 0.009888887 0.003418548 -0.003892935 -0.009948142 0.008500223 -0.006257742 -0.000058911 0.002311989 0.002522825 0.000989447 0.002349589 0.002524232 -0.000955270 -0.002504274 0.003666207 0.000031655 0.007525689 -0.002497302 -0.000025688 0.004567294 0.003791980 0.000022486 0.002049191 -0.002118703 -0.000014145 -0.001874214 0.003308242 0.000024124 -0.001438619 0.001333642 0.000010479 -0.000459114 0.003479293 0.000024062 -0.002012012 0.002370182 0.003847984 -0.002007862 0.002452248 -0.003812295 -0.004599908 -0.013033897 -0.000094237 -0.005287414 0.001081845 0.000011415 0.001901499 -0.001423704 0.003712059 0.001917823 -0.001349332 -0.003729236 0.003733935 -0.002517022 -0.000017227 0.097274534 0.020012880 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1364.95699906566 -1364.95753468650 -0.000535620841 -1364.95749569151 0.000038994996 -1364.95754196714 -0.000046275630 -1364.95754352711 -0.000001559970 -1364.95762138752 -0.000077860419 -1364.95762588011 -0.000004492586 -1364.95761315448 0.000012725634 -1364.95762716254 -0.000014008067 -1364.95763021612 -0.000003053578 -1364.95763028857 -0.000000072453 -1364.95763028928 -0.000000000704 -1364.95763028980 -0.000000000518 -1364.95763028989 -0.000000000096 -1364.95763028992 -0.000000000031 -1364.95763029 15 1.358707216093e+03 -7.768623401792e+03 2.753006003076e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333556 IEndB= 333556 NGot= 402653184 MDV= 402440275 LenX= 402440275 LenY= 402336150 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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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-9.992319 -9.983205 -9.979154 -9.971041 -9.958593 -9.953578 -9.944679 -9.941109 -9.938641 -9.935144 -9.932889 -9.931336 -9.927765 -9.925178 -9.925155 -9.924577 -9.923700 -9.923647 -1.116974 -1.106099 -0.990466 -0.975787 -0.959041 -0.950774 -0.854335 -0.818320 -0.801164 -0.794101 -0.771491 -0.738624 -0.729406 -0.705547 -0.702937 -0.692450 -0.671346 -0.654031 -0.641461 -0.619086 -0.585025 -0.577225 -0.565228 -0.562231 -0.548120 -0.540833 -0.520435 -0.510516 -0.501308 -0.495179 -0.480611 -0.479946 -0.478188 -0.471933 -0.467056 -0.452835 -0.449289 -0.444613 -0.436978 -0.427159 -0.424207 -0.421489 -0.417519 -0.414892 -0.402001 -0.401561 -0.401122 -0.390435 -0.386791 -0.369382 -0.362694 -0.359559 -0.355124 -0.341414 -0.339469 -0.323449 -0.323151 -0.314915 -0.301791 -0.287642 -0.283777 -0.281001 -0.276190 -0.264241 -0.263487 -0.255472 -0.254626 -0.246560 -0.244358 -0.243712 -0.238730 -0.236446 -0.203368 -0.149921 -0.137008 -0.099083 -0.065162 -0.064225 -0.063030 -0.055011 -0.041416 -0.013523 0.032699 0.037286 0.053782 0.061109 0.069183 0.072004 0.074050 0.076453 0.085047 0.085934 0.097814 0.101149 0.111325 0.116430 0.122674 0.123342 0.134019 0.134327 0.135274 0.137331 0.141350 0.143687 0.147659 0.150801 0.162295 0.163139 0.168546 0.174298 0.187035 0.193966 0.197656 0.202680 0.209410 0.212637 0.228073 0.231428 0.231953 0.237963 0.242939 0.247997 0.253331 0.258132 0.262510 0.268347 0.275184 0.278089 0.279483 0.284502 0.292757 0.297325 0.297566 0.304555 0.306033 0.313711 0.314604 0.319496 0.319800 0.328710 0.336593 0.338192 0.341069 0.342306 0.348799 0.351252 0.353087 0.355642 0.357417 0.362346 0.367144 0.372361 0.374215 0.374442 0.377384 0.383081 0.387190 0.389991 0.393314 0.401808 0.403801 0.405895 0.407670 0.410900 0.415965 0.423266 0.433478 0.439177 0.449870 0.450941 0.464500 0.466300 0.476637 0.481235 0.490780 0.496131 0.500868 0.524681 0.528666 0.532473 0.542883 0.549117 0.554164 0.567434 0.574673 0.577209 0.589398 0.594118 0.597131 0.598650 0.602900 0.608253 0.610901 0.615429 0.636861 0.642574 0.647036 0.653777 0.666226 0.666798 0.670916 0.680953 0.684825 0.709977 0.714860 0.723543 0.730084 0.740899 0.766933 0.786300 0.800165 0.811272 0.822950 0.827760 0.837803 0.862757 0.867404 0.873258 0.891703 0.895531 0.907196 0.913952 0.918780 0.928872 0.929566 0.941254 0.957116 0.973897 0.992997 0.998474 1.006057 1.013842 1.029450 1.032212 1.059310 1.067062 1.079849 1.083231 1.086876 1.106949 1.146924 1.147537 1.168427 1.187612 1.218236 1.228567 1.239728 1.252363 1.284836 1.295864 1.329077 1.339116 1.349755 1.378240 1.419253 1.446913 1.452968 1.480789 1.527369 1.555491 1.603820 1.727541 1.770775 1.779289 22.212989 22.255912 22.311835 22.486547 22.500837 22.527025 22.535115 22.544838 22.547319 22.563741 22.586435 22.613579 22.638687 22.647874 22.649549 22.671584 22.702707 22.731110 22.757596 22.760660 31.327467 31.355195 31.448359 31.525339 41.446008 41.451551 41.538715 41.540281 41.566576 29.115859 29.116993 29.116697 29.116876 29.116893 22.047069 22.046824 22.043905 22.046409 15.955446 15.954068 15.956918 15.954016 15.957672 15.953629 15.952913 15.954172 15.954003 15.954419 15.954601 15.954654 15.954399 15.954644 15.954231 15.953932 15.955967 15.956052 15.955896 15.956154 2.473740 2.488645 2.528828 2.083456 2.729184 2.813082 1.738351 1.729992 1.598000 1.575494 1.960922 1.742868 1.686141 1.613278 1.759397 1.607414 2.054824 1.802220 1.847237 1.653022 1.486010 1.651377 1.427755 1.871646 1.700784 1.614620 1.832962 1.436717 1.527470 2.358259 1.635352 1.291537 1.594122 2.091216 1.706280 1.547307 1.200491 2.358138 1.574139 1.359178 1.433891 2.004902 1.347426 1.377428 1.276134 1.561109 1.391785 1.198654 1.387621 1.108220 1.553976 1.487883 1.219250 1.528298 1.101002 1.461827 1.381580 1.358410 2.020881 1.584679 2.163646 1.833464 1.919026 2.394493 2.278727 2.382041 1.146566 2.426622 1.179247 1.221845 1.624953 2.583967 1.797288 2.444278 2.365869 1.810438 1.543540 1.750193 1.418979 1.386163 2.022287 1.751516 2.729892 2.076641 1.627217 2.159882 1.405752 2.045075 2.031578 2.743734 1.730993 1.407515 1.537293 1.473970 1.717260 1.210270 1.363866 1.225427 1.381157 1.596593 2.053599 2.171029 1.288573 2.165113 1.608214 1.806066 1.709560 2.295058 1.832733 1.528668 1.917642 1.355453 2.154569 0.855304 1.784616 1.642314 2.322849 1.290079 1.606822 1.203225 1.778687 1.246991 1.594845 2.455513 1.419058 1.345590 1.343218 1.723057 1.352284 1.410026 1.328926 1.367893 1.958150 1.411487 1.263570 1.934786 1.762850 1.359504 1.673143 1.750414 1.987034 1.367313 1.833224 1.907632 2.138994 1.591958 1.752893 1.687749 2.434451 1.840306 2.290989 1.530314 2.192194 1.524115 2.353315 1.790029 1.834372 1.661199 1.908196 1.901804 1.856263 1.481010 2.020384 1.997089 2.223480 2.375420 2.355219 2.289013 1.917362 1.798325 1.806906 1.693896 1.685394 1.853830 2.361286 2.292676 2.292643 2.472244 1.919922 2.444989 2.586828 2.123914 2.490773 2.021140 2.374379 3.207722 2.428154 2.148954 2.065069 2.556309 3.044217 2.874834 2.038157 2.686778 2.213458 2.459249 1.850579 2.591262 2.599542 2.475130 2.279801 2.334676 2.623408 2.129517 2.841967 2.340609 2.298731 2.298265 2.353805 2.370490 2.448543 2.343742 2.732905 2.417206 2.631447 2.794995 2.695532 2.722474 2.656086 2.890769 2.962863 2.823957 2.705273 2.756205 2.754342 2.822983 2.890453 2.939515 2.755791 2.838286 2.982501 3.059052 2.933355 3.047886 2.732094 2.917261 2.607290 2.772936 2.933650 2.952220 2.771091 2.541912 2.938215 2.608568 2.744396 2.714226 2.948773 2.687066 2.658825 2.763843 2.924856 3.637494 3.057428 3.582400 3.299582 3.043363 3.799838 2.982885 4.162843 4.785745 4.754010 5.347498 5.358671 5.370171 57.414207 57.410927 57.407594 57.410984 57.409560 57.413346 57.406549 57.406541 57.404022 57.400755 57.400083 57.397568 57.390567 57.388241 57.395100 57.400637 57.398283 57.384150 57.381884 57.381444 80.066251 80.067230 80.092039 80.044725 105.850860 105.851470 105.838842 105.841502 105.837532 1.358707216093D+03 PT7368.800S 2018-03-17T22:20:36.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.235567 -0.167237 -0.247223 -0.189211 -0.185890 -0.427396 -0.003896 0.045621 0.028802 -0.489779 0.502913 0.324204 0.359314 0.202271 0.456235 -0.275178 -0.520560 0.415170 -0.361106 -0.374328 -0.387614 -0.340718 -0.367565 -0.396613 -0.397619 -0.397246 -0.229394 -0.229367 -0.233217 0.220963 0.221013 0.286178 0.326740 0.260036 0.264353 0.229116 0.262484 0.288334 0.239227 0.239146 0.357825 0.222502 0.233830 0.233832 0.236616 0.00000 -14.22227 -14.20943 -14.09365 -14.06528 -10.00890 -9.99732 -9.99232 -9.98321 -9.97915 -9.97104 -9.95859 -9.95358 -9.94468 -9.94111 -9.93864 -9.93514 -9.93289 -9.93134 -9.92777 -9.92518 -9.92515 -9.92458 -9.92370 -9.92365 -1.11697 -1.10610 -0.99047 -0.97579 -0.95904 -0.95077 -0.85433 -0.81832 -0.80116 -0.79410 -0.77149 -0.73862 -0.72941 -0.70555 -0.70294 -0.69245 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0.29757 0.30456 0.30603 0.31371 0.31460 0.31950 0.31980 0.32871 0.33659 0.33819 0.34107 0.34231 0.34880 0.35125 0.35309 0.35564 0.35742 0.36235 0.36714 0.37236 0.37421 0.37444 0.37738 0.38308 0.38719 0.38999 0.39331 0.40181 0.40380 0.40589 0.40767 0.41090 0.41597 0.42327 0.43348 0.43918 0.44987 0.45094 0.46450 0.46630 0.47664 0.48123 0.49078 0.49613 0.50087 0.52468 0.52867 0.53247 0.54288 0.54912 0.55416 0.56743 0.57467 0.57721 0.58940 0.59412 0.59713 0.59865 0.60290 0.60825 0.61090 0.61543 0.63686 0.64257 0.64704 0.65378 0.66623 0.66680 0.67092 0.68095 0.68483 0.70998 0.71486 0.72354 0.73008 0.74090 0.76693 0.78630 0.80017 0.81127 0.82295 0.82776 0.83780 0.86276 0.86740 0.87326 0.89170 0.89553 0.90720 0.91395 0.91878 0.92887 0.92957 0.94125 0.95712 0.97390 0.99300 0.99847 1.00606 1.01384 1.02945 1.03221 1.05931 1.06706 1.07985 1.08323 1.08688 1.10695 1.14692 1.14754 1.16843 1.18761 1.21824 1.22857 1.23973 1.25236 1.28484 1.29586 1.32908 1.33912 1.34975 1.37824 1.41925 1.44691 1.45297 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4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 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0.22368 0.50515 0.20270 0.51543 0.24985 0.51543 0.24984 0.46235 0.18914 0.51301 0.26593 0.51546 0.25297 0.51546 0.25298 0.51531 0.25079 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.245855 -0.190518 -0.270668 -0.214079 -0.208450 -0.414350 -0.016322 0.023787 0.015052 -0.469681 0.479158 0.308850 0.349740 0.263147 0.459371 -0.291123 -0.499414 0.446548 -0.341206 -0.357033 -0.384385 -0.344495 -0.369294 -0.386561 -0.386671 -0.380368 -0.225324 -0.225312 -0.227987 0.219300 0.219394 0.291970 0.335700 0.257143 0.259681 0.228240 0.263802 0.292151 0.234724 0.234729 0.348506 0.221066 0.231568 0.231565 0.233903 0.00000 4.99072974e+00 7.29829005e-01 -1.86988155e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 12.6852 1.8550 -0.0005 12.8201 -212.0139 -179.1176 -162.6774 -4.2268 0.0423 -0.1691 -27.4109 5.4854 21.9256 -4.2268 0.0423 -0.1691 1055.9982 11.4454 -0.4551 160.6528 47.1830 -0.4803 23.8255 -5.2657 -0.1862 1.2829 -37066.3426 -2873.9796 -398.2069 -1976.7817 -2.5189 22.6853 -12.1791 6.1761 -9.4489 -7240.4449 -5278.7283 -503.4769 -16.4802 4.0399 -32.2654 0 -1364.9576303 4.262E-9 5.461E-5 -20.3793482,4.0782299,16.3011183,-3.1425046,0.0314617,-0.1257264 C01 [X(C20H16N4O5)] 4.9907297 0.729829 -0.000187 @ 0.000002019 0.000015406 -0.000016986 0.000142268 -0.000023237 -0.000006631 0.000261671 0.000201064 -0.000015017 -0.000002619 0.000019874 -0.000018839 0.000046761 -0.000023148 -0.000019941 0.000029579 -0.000030493 -0.000014741 -0.000047309 -0.000010074 -0.000007575 -0.000395281 -0.000255523 0.000019362 -0.000072445 -0.000014782 0.000055365 0.000017053 0.000019970 0.000017182 0.000001400 -0.000023470 -0.000000316 0.000022487 -0.000013535 -0.000005034 0.000013136 0.000012019 0.000013875 0.000027210 0.000119545 -0.000000682 -0.000003125 -0.000009052 -0.000017355 -0.000016898 0.000005766 0.000000007 -0.000023275 -0.000053014 -0.000002608 0.000028714 0.000043514 -0.000012454 0.000000454 -0.000007257 0.000001114 -0.000008265 0.000001713 -0.000002788 0.000012426 -0.000000015 -0.000002735 -0.000004098 0.000004043 -0.000002922 -0.000001222 -0.000015453 -0.000002830 -0.000000050 -0.000011819 -0.000003074 -0.000000209 -0.000005071 0.000008124 0.000008639 0.000005793 0.000054594 0.000003580 0.000002452 -0.000004846 0.000004922 0.000002693 0.000004248 -0.000007425 0.000000782 -0.000001287 -0.000003733 -0.000002026 -0.000004433 -0.000028013 -0.000007247 0.000000502 0.000010638 0.000001377 0.000000416 0.000000389 -0.000000324 -0.000000535 0.000003489 -0.000004599 -0.000008871 -0.000000905 0.000006057 0.000000867 0.000005536 -0.000011306 -0.000002526 -0.000000753 0.000005055 0.000000570 -0.000003483 0.000005223 0.000000894 0.000004398 0.000002055 -0.000004831 0.000004053 0.000001633 0.000005058 -0.000023106 0.000043769 0.000014375 -0.000001619 -0.000002338 -0.000018248 -0.000001024 0.000001936 -0.000005500 -0.000001425 0.000001383 0.000006450 -0.000004539 0.000000663 0.000000602 376.2377999999997 AuxInfo=1/0/N:29,27,28,24,25,21,22,23,19,20,16,17,26,10,15,11,18,13,12,14,7,6,9,8,4,5,2,3,1/E:(2,3)(4,5)(6,7)(9,10)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,25.1,26.1,27.1,28.1/rA:45OO1O1O1O1NN2NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;s1;s10;s6;s1;s8s12;;s12;s14;s9s17;s13;s13;s15s19;s15s20;s16s18;s11;s11;s7s15;s24;s25;s27s28;s10;s10;s16;s17;s19;s20;s21;s22;s23;s24;s25;s6;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000269742 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C20H16N4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 376.2377999999997 0 1 AuxInfo=1/0/N:29,27,28,24,25,21,22,23,19,20,16,17,26,10,15,11,18,13,12,14,7,6,9,8,4,5,2,3,1/E:(2,3)(4,5)(6,7)(9,10)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,25.1,26.1,27.1,28.1/rA:45OO1O1O1O1NN2NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;s1;s10;s6;s1;s8s12;;s12;s14;s9s17;s13;s13;s15s19;s15s20;s16s18;s11;s11;s7s15;s24;s25;s27s28;s10;s10;s16;s17;s19;s20;s21;s22;s23;s24;s25;s6;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3544.inp" -scrdir="/scratch/" chk=000269742-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 000269742 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000394 0.000055 0.018124 0.004390 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.333728e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2291.9525676372 322 760 322 102 102 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.2377999999997 AuxInfo=1/0/N:29,27,28,24,25,21,22,23,19,20,16,17,26,10,15,11,18,13,12,14,7,6,9,8,4,5,2,3,1/E:(2,3)(4,5)(6,7)(9,10)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,25.1,26.1,27.1,28.1/rA:45OO1O1O1O1NN2NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;s1;s10;s6;s1;s8s12;;s12;s14;s9s17;s13;s13;s15s19;s15s20;s16s18;s11;s11;s7s15;s24;s25;s27s28;s10;s10;s16;s17;s19;s20;s21;s22;s23;s24;s25;s6;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.004076 0.000000 9.970253 2.278756 0.000000 12.509807 6.277734 7.175234 0.000000 13.532965 4.801487 6.317635 2.286348 0.000000 7.829436 4.235988 2.604512 6.383605 6.408890 0.000000 6.487807 5.622997 3.895958 6.972884 7.380869 1.387267 0.000000 10.722289 1.287540 1.317686 6.063220 5.032634 2.950571 4.337837 0.000000 12.442647 5.026161 6.105308 1.295283 1.293073 5.686660 6.492667 4.921385 0.000000 1.494192 12.899869 10.766733 13.864261 14.776331 8.833273 7.554687 11.636841 13.728517 0.000000 2.427745 14.312886 12.212156 14.907473 15.960483 10.189777 8.872647 13.040520 14.865639 1.508502 0.000000 8.837176 3.703573 2.860072 5.039060 5.058975 1.375424 2.397407 2.545752 4.311278 9.945532 11.241323 0.000000 1.394310 10.619466 8.576178 11.410351 12.306060 6.464035 5.141918 9.339825 11.256737 2.472216 3.730792 7.515323 0.000000 10.219794 2.376305 2.387747 4.792531 4.180571 2.465862 3.734925 1.460533 3.769480 11.277171 12.607436 1.446927 8.876651 0.000000 4.233889 7.778600 5.743244 9.223400 9.795893 3.666595 2.431691 6.501594 8.859605 5.167064 6.541782 4.825940 2.843348 6.118031 0.000000 8.725589 4.841103 4.290063 4.164126 4.808420 2.442031 2.809211 3.826573 3.774177 9.974164 11.153303 1.435121 7.502369 2.465162 5.101351 0.000000 11.292638 2.734916 3.642919 3.633386 2.768976 3.750282 4.886014 2.446021 2.476652 12.428158 13.706738 2.488723 9.988070 1.412042 7.314242 2.840255 0.000000 11.158922 4.133863 4.808672 2.369031 2.375879 4.214497 5.055706 3.734547 1.472212 12.401196 13.586614 2.839092 9.930542 2.423779 7.449499 2.433386 1.398992 0.000000 2.495557 10.037969 7.875578 11.624187 12.263260 6.075717 4.896842 8.789066 11.312554 2.905341 4.388717 7.284815 1.420290 8.540984 2.468269 7.543426 9.770318 9.912702 0.000000 2.378319 9.932754 8.049747 10.135708 11.170132 5.700135 4.318001 8.645447 10.068018 3.752007 4.797627 6.580873 1.424808 7.998145 2.457635 6.368050 8.997039 8.799280 2.464475 0.000000 3.751281 8.648668 6.471734 10.608357 11.077501 4.773845 3.703910 7.409567 10.192469 4.312598 5.789082 6.042645 2.440050 7.235299 1.421742 6.462497 8.509120 8.759606 1.408192 2.821399 0.000000 3.673289 8.540861 6.695885 8.974603 9.873675 4.305990 2.921764 7.254080 8.811985 4.916833 6.098427 5.193818 2.446279 6.604499 1.430186 5.065823 7.628238 7.497895 2.837971 1.397779 2.450357 0.000000 9.943015 5.019162 5.080893 2.773826 3.663526 3.714225 4.199953 4.288371 2.501823 11.240668 12.364853 2.462930 8.770772 2.828937 6.467514 1.390745 2.462789 1.425131 8.891488 7.567285 7.841913 6.324508 0.000000 3.273317 15.037794 12.959191 15.476256 16.584205 10.914869 9.594895 13.767021 15.474252 2.539376 1.417299 11.935114 4.550283 13.306671 7.314952 11.801401 14.379465 14.221674 5.242405 5.507443 6.608739 6.814451 12.982002 0.000000 3.274274 15.042669 12.964107 15.477697 16.586950 10.918155 9.597590 13.771540 15.476427 2.539505 1.417297 11.938113 4.551976 13.310291 7.317455 11.803343 14.382761 14.224096 5.244474 5.509227 6.611192 6.816635 12.983706 2.444617 0.000000 5.691021 6.326920 4.291666 8.293130 8.616416 2.294652 1.324180 5.054048 7.778901 6.588817 7.986749 3.566273 4.300069 4.759996 1.457132 4.131172 6.025876 6.326718 3.786758 3.803082 2.483489 2.529239 5.521590 8.748051 8.750894 0.000000 4.502951 16.377353 14.322807 16.541042 17.751536 12.222319 10.882363 15.101231 16.610268 3.838749 2.456629 13.199282 5.843351 14.590482 8.642784 12.986481 15.623719 15.398923 6.615122 6.694016 7.986279 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2.740492 11.229923 5.158246 10.059388 12.419776 12.464625 2.833301 4.067122 4.178843 5.089749 11.353388 3.419009 2.697124 6.519932 4.597050 4.087886 4.864095 1.805781 0.000000 7.773932 5.806184 4.944532 4.840755 5.787232 2.644682 2.428197 4.702177 4.668761 9.073193 10.197084 2.164533 6.605009 3.443904 4.419637 1.091235 3.931190 3.435828 6.787179 5.399568 5.829093 4.159165 2.170047 10.831429 10.832690 3.707567 11.985447 11.986617 12.525568 9.204980 9.205069 0.000000 12.313545 2.377770 3.951900 3.985519 2.450190 4.636414 5.859788 2.639200 2.700988 13.414473 14.718505 3.477254 10.991655 2.174686 8.270022 3.933158 1.092907 2.173143 10.706454 10.040287 9.408899 8.661537 3.456250 15.397207 15.400899 6.930987 16.657303 16.660746 17.256997 13.377014 13.379321 5.024088 0.000000 2.794072 10.748160 8.528532 12.661995 13.223922 6.940052 5.843072 9.529886 12.308746 2.600058 4.096467 8.202787 2.196842 9.400510 3.450968 8.552140 10.673926 10.890824 1.093313 3.463712 2.166298 3.931200 9.914632 4.962921 4.964842 4.649275 6.338506 6.340005 6.927311 2.343333 2.346202 7.834593 11.574517 0.000000 2.550575 10.619735 8.853666 10.195363 11.430138 6.393540 5.010065 9.339609 10.266095 4.042336 4.784021 7.117499 2.168546 8.560138 3.459602 6.694448 9.442080 9.088692 3.442732 1.094065 3.915035 2.180281 7.774929 5.390846 5.392236 4.705285 6.425423 6.426616 6.887404 4.493804 4.493911 5.652927 10.513092 4.353655 0.000000 4.652202 8.356065 6.105260 10.984249 11.234489 4.828889 4.013003 7.175519 10.448474 4.965303 6.472430 6.178462 3.431972 7.220319 2.181390 6.821814 8.566597 8.986818 2.165878 3.918559 1.097161 3.446619 8.212419 7.291159 7.293764 2.691121 8.686431 8.688623 9.309189 4.700424 4.703066 6.336837 9.383787 2.480059 5.012158 0.000000 4.546090 8.142685 6.505752 7.981299 9.012777 3.955942 2.609799 6.873203 7.900576 5.883556 6.965618 4.593664 3.442464 6.038204 2.179885 4.223237 6.925611 6.647100 3.932050 2.168459 3.438290 1.094145 5.399356 7.627580 7.629779 2.750473 8.791058 8.792994 9.321716 6.094780 6.095768 3.233253 7.991656 5.025220 2.526072 4.346342 0.000000 10.089675 6.076532 6.160566 2.425150 3.980913 4.610812 4.862764 5.380168 2.696450 11.455497 12.483615 3.462227 9.010974 3.921433 6.950301 2.172070 3.438334 2.175395 9.294980 7.718439 8.360623 6.587637 1.093043 13.060349 13.061284 6.179261 14.129128 14.130027 14.637042 11.626460 11.626181 2.531542 4.340533 10.352922 7.772413 8.844098 5.572754 0.000000 3.359752 14.628619 12.558554 15.181228 16.237445 10.565253 9.277438 13.371151 15.149001 2.744297 2.178644 11.590285 4.446007 12.937339 7.038927 11.493135 14.017007 13.889551 5.044720 5.383036 6.336229 6.602661 12.679049 1.096766 3.438416 8.426419 2.177982 3.921676 3.441574 2.489981 3.747644 10.551296 15.019473 4.784460 5.345706 6.984868 7.416975 12.786871 0.000000 3.361426 14.637544 12.567589 15.183850 16.242440 10.571305 9.282410 13.379439 15.152961 2.744532 2.178655 11.595789 4.449105 12.943973 7.043569 11.496693 14.023032 13.893971 5.048567 5.386294 6.340800 6.606684 12.682163 3.438422 1.096763 8.431685 3.921732 2.178006 3.441610 3.747471 2.489806 10.553610 15.026215 4.788029 5.348207 6.989727 7.421008 12.788578 4.344170 0.000000 8.258226 3.771692 1.770441 7.050006 6.764302 1.043505 2.154352 2.517792 6.211912 9.128180 10.545248 2.052156 6.867646 2.600356 4.024520 3.356424 4.005412 4.759869 6.271879 6.286057 4.892296 4.926515 4.513392 11.291031 11.294966 2.567580 12.636949 12.640487 13.262876 9.000154 9.003124 3.677063 4.711888 7.020320 7.083358 4.709281 4.756955 5.486852 10.918737 10.925988 0.000000 6.267574 6.015655 3.812938 8.857736 8.913120 2.520267 2.124014 4.804320 8.205181 6.967438 8.430089 3.895051 4.881900 4.840594 2.191083 4.763567 6.206753 6.733354 4.067666 4.648295 2.660920 3.496867 6.125784 9.210090 9.213472 1.107782 10.584842 10.587801 11.212920 6.796115 6.798922 4.541543 6.996013 4.732536 5.629488 2.394167 3.842870 6.901858 8.861091 8.867361 2.316764 0.000000 5.316702 16.992056 14.959044 17.061151 18.299961 12.858942 11.528154 15.722255 17.154521 4.715196 3.447537 13.812318 6.605387 15.198476 9.336623 13.575476 16.211169 15.965271 7.371429 7.395881 8.708328 8.722605 14.684576 2.177279 3.920388 10.758056 1.095415 3.441646 2.179989 4.789258 5.548838 12.574814 17.243631 7.104283 7.092820 9.399466 9.431711 14.668617 2.506772 5.017145 13.281816 11.261909 0.000000 5.317780 16.999788 14.966670 17.063566 18.304468 12.863963 11.532204 15.729352 17.158093 4.715315 3.447512 13.816993 6.607497 15.204180 9.340157 13.578554 16.216441 15.969187 7.374071 7.398299 8.711671 8.725699 14.687337 3.920333 2.177278 10.762217 3.441640 1.095419 2.179975 5.548583 4.789268 12.576822 17.249565 7.106675 7.094764 9.403083 9.434942 14.670184 5.017093 2.506788 13.287818 11.266871 4.347790 0.000000 6.066734 18.066172 16.032979 17.932035 19.254538 13.870720 12.508430 16.782353 18.079482 5.442713 3.934222 14.805012 7.458791 16.218055 10.300612 14.510267 17.210188 16.913561 8.298729 8.224203 9.684441 9.613966 15.595937 3.441189 3.441206 11.757742 2.180452 2.180428 1.095689 5.939275 5.939437 13.477765 18.261315 8.021384 7.825521 10.404504 10.297385 15.528464 4.346848 4.346855 14.324931 12.294239 2.511918 2.511861 0.000000 C20H16N4O5 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 0 376.2377999999997 AuxInfo=1/0/N:29,27,28,24,25,21,22,23,19,20,16,17,26,10,15,11,18,13,12,14,7,6,9,8,4,5,2,3,1/E:(2,3)(4,5)(6,7)(9,10)(25,26)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,25.1,26.1,27.1,28.1/rA:45OO1O1O1O1NN2NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4s5;s1;s10;s6;s1;s8s12;;s12;s14;s9s17;s13;s13;s15s19;s15s20;s16s18;s11;s11;s7s15;s24;s25;s27s28;s10;s10;s16;s17;s19;s20;s21;s22;s23;s24;s25;s6;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4509927 0.0373199 0.0349081 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= 21321 NPrTT= 111342 LenC2= 13797 LenP2D= 42719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 3.28D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 285 285 285 285 286 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1364.31108066649 -1364.46211236396 -0.151031697474 -1353.54961623887 10.912496125091 -1364.41110800389 -10.861491765020 -1363.61691103867 0.794196965224 -1364.90290175779 -1.285990719125 -1364.80339618314 0.099505574651 -1364.89604712215 -0.092650939005 -1364.95561130684 -0.059564184691 -1364.95677155788 -0.001160251045 -1364.95723834787 -0.000466789984 -1364.95751548425 -0.000277136378 -1364.95755699641 -0.000041512165 -1364.95762063396 -0.000063637548 -1364.95762533730 -0.000004703343 -1364.95761288238 0.000012454920 -1364.95762671108 -0.000013828700 -1364.95763000907 -0.000003297990 -1364.95763008075 -0.000000071676 -1364.95763008282 -0.000000002075 -1364.95763008287 -0.000000000045 -1364.95763008317 -0.000000000307 -1364.95763008316 0.000000000018 -1364.95763008 23 1.358707219217e+03 -7.768623443077e+03 2.753006026139e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334084 IEndB= 334084 NGot= 939524096 MDV= 939310659 LenX= 939310659 LenY= 939206534 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523320 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 530000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.24D-14 1.00D-09 XBig12= 4.01D+03 4.44D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.24D-14 1.00D-09 XBig12= 2.14D+03 1.03D+01. 135 vectors produced by pass 2 Test12= 2.24D-14 1.00D-09 XBig12= 4.91D+00 2.39D-01. 135 vectors produced by pass 3 Test12= 2.24D-14 1.00D-09 XBig12= 5.08D-03 1.02D-02. 117 vectors produced by pass 4 Test12= 2.24D-14 1.00D-09 XBig12= 1.13D-06 1.07D-04. 34 vectors produced by pass 5 Test12= 2.24D-14 1.00D-09 XBig12= 9.27D-11 1.12D-06. 2 vectors produced by pass 6 Test12= 2.24D-14 1.00D-09 XBig12= 2.40D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 7.82D-14 Solved reduced A of dimension 693 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 392.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 745.685 13.970 288.194 0.175 -0.052 143.832 1476.628 10.667 723.046 0.705 -0.257 261.761 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5389.900S 2018-03-17T22:43:18.000+01:00 -18.81596 -18.81134 -18.81038 -18.79749 -18.79717 -14.22227 -14.20943 -14.09365 -14.06528 -10.00890 -9.99732 -9.99232 -9.98321 -9.97915 -9.97104 -9.95859 -9.95358 -9.94468 -9.94111 -9.93864 -9.93514 -9.93289 -9.93134 -9.92777 -9.92518 -9.92515 -9.92458 -9.92370 -9.92365 -1.11697 -1.10610 -0.99047 -0.97579 -0.95904 -0.95077 -0.85433 -0.81832 -0.80116 -0.79410 -0.77149 -0.73862 -0.72941 -0.70555 -0.70294 -0.69245 -0.67135 -0.65403 -0.64146 -0.61909 -0.58502 -0.57723 -0.56523 -0.56223 -0.54812 -0.54083 -0.52044 -0.51052 -0.50131 -0.49518 -0.48061 -0.47995 -0.47819 -0.47193 -0.46706 -0.45283 -0.44929 -0.44461 -0.43698 -0.42716 -0.42421 -0.42149 -0.41752 -0.41489 -0.40200 -0.40156 -0.40112 -0.39044 -0.38679 -0.36938 -0.36269 -0.35956 -0.35512 -0.34141 -0.33947 -0.32345 -0.32315 -0.31492 -0.30179 -0.28764 -0.28378 -0.28100 -0.27619 -0.26424 -0.26349 -0.25547 -0.25463 -0.24656 -0.24436 -0.24371 -0.23873 -0.23645 -0.20337 -0.14992 -0.13701 -0.09908 -0.06516 -0.06422 -0.06303 -0.05501 -0.04142 -0.01352 0.03270 0.03729 0.05378 0.06111 0.06918 0.07200 0.07405 0.07645 0.08505 0.08593 0.09781 0.10115 0.11132 0.11643 0.12267 0.12334 0.13402 0.13433 0.13527 0.13733 0.14135 0.14369 0.14766 0.15080 0.16229 0.16314 0.16855 0.17430 0.18703 0.19397 0.19766 0.20268 0.20941 0.21264 0.22807 0.23143 0.23195 0.23796 0.24294 0.24800 0.25333 0.25813 0.26251 0.26835 0.27518 0.27809 0.27948 0.28450 0.29276 0.29732 0.29757 0.30456 0.30603 0.31371 0.31460 0.31950 0.31980 0.32871 0.33659 0.33819 0.34107 0.34231 0.34880 0.35125 0.35309 0.35564 0.35742 0.36235 0.36714 0.37236 0.37422 0.37444 0.37738 0.38308 0.38719 0.38999 0.39331 0.40181 0.40380 0.40590 0.40767 0.41090 0.41597 0.42327 0.43348 0.43918 0.44987 0.45094 0.46450 0.46630 0.47664 0.48123 0.49078 0.49613 0.50087 0.52468 0.52867 0.53247 0.54288 0.54912 0.55416 0.56743 0.57467 0.57721 0.58940 0.59412 0.59713 0.59865 0.60290 0.60825 0.61090 0.61543 0.63686 0.64257 0.64704 0.65378 0.66623 0.66680 0.67092 0.68095 0.68483 0.70998 0.71486 0.72354 0.73008 0.74090 0.76693 0.78630 0.80017 0.81127 0.82295 0.82776 0.83780 0.86276 0.86740 0.87326 0.89170 0.89553 0.90720 0.91395 0.91878 0.92887 0.92957 0.94125 0.95712 0.97390 0.99300 0.99847 1.00606 1.01384 1.02945 1.03221 1.05931 1.06706 1.07985 1.08323 1.08688 1.10695 1.14692 1.14754 1.16843 1.18761 1.21824 1.22857 1.23973 1.25236 1.28484 1.29586 1.32908 1.33912 1.34975 1.37824 1.41925 1.44691 1.45297 1.48079 1.52737 1.55549 1.60382 1.72754 1.77077 1.77929 22.21299 22.25591 22.31183 22.48655 22.50084 22.52703 22.53511 22.54484 22.54732 22.56374 22.58643 22.61358 22.63869 22.64787 22.64955 22.67158 22.70271 22.73111 22.75760 22.76066 31.32747 31.35519 31.44836 31.52534 41.44601 41.45155 41.53871 41.54028 41.56658 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.245855 -0.190518 -0.270668 -0.214080 -0.208450 -0.414350 -0.016322 0.023787 0.015053 -0.469683 0.479158 0.308849 0.349741 0.263145 0.459370 -0.291121 -0.499414 0.446545 -0.341206 -0.357032 -0.384387 -0.344494 -0.369291 -0.386554 -0.386677 -0.380367 -0.225324 -0.225311 -0.227987 0.219300 0.219395 0.291970 0.335700 0.257144 0.259681 0.228241 0.263802 0.292150 0.234721 0.234732 0.348506 0.221066 0.231569 0.231564 0.233903 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 29 O O O O O N N N N C C C C C C C C C C C C C C C C C C C C -0.245855 -0.190518 -0.270668 -0.214080 -0.208450 -0.065844 -0.016322 0.023787 0.015053 -0.030988 0.479158 0.308849 0.349741 0.263145 0.459370 0.000849 -0.163714 0.446545 -0.084063 -0.097351 -0.156146 -0.080692 -0.077142 -0.151833 -0.151945 -0.159302 0.006245 0.006253 0.005916 0.00000 -4.99001250e+00 -7.34735079e-01 -4.30481372e-03 7.45685009e+02 1.39697668e+01 2.88194008e+02 1.74887686e-01 -5.19661732e-02 1.43832153e+02 -11.9133 -0.0007 0.0010 0.0014 1.9268 3.4147 5.5557 16.4135 21.5463 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.6218 16.2057 21.5359 29.3274 39.8052 54.9611 56.7478 68.9861 75.1644 108.9467 112.0806 121.7199 148.9470 162.8097 163.3943 216.0008 216.2828 249.5436 271.0842 303.4489 323.1042 342.7123 346.4687 363.5453 390.3651 392.4610 402.7231 423.3888 427.9747 445.7507 463.8391 504.3217 511.9148 513.5423 530.1445 556.4973 609.2566 617.5474 625.3664 636.7056 649.4468 667.9359 672.0378 701.8510 704.6884 722.1655 735.7423 743.6012 753.4861 780.5672 809.8196 812.8558 837.4318 845.8155 849.9968 853.2066 860.5327 872.7194 902.7292 913.4460 933.1754 936.6434 961.3759 963.5024 976.5998 977.4882 987.4142 991.1364 998.6025 999.3313 1009.1776 1027.3264 1039.9722 1061.9248 1090.6145 1099.7883 1121.0498 1137.4380 1164.6493 1174.4815 1174.7825 1188.6734 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