Gaussian 09 GINC-KIMIK2028 CBGUSER 000193721 EM64L-G09RevD.01 22-Oct-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 286.1814999999998 0 1 AuxInfo=1/0/N:15,16,21,17,14,18,9,19,11,20,12,10,13,22,7,8,6,5,4,2,3,1/E:(1,2)(15,16)/CRV:8.3,10.3,13.3,14.3,17.2,20.1,21.1,22.1/rA:49O1O1O1NNN2NNCCCCC3CCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5s9;s9;s4;s1s4s10;s12;s11;s11;s14;s6s17;s2s12;s3s5;s20;s6s7s8;s9;s9;s10;s11;s12;s14;s14;s4;s15;s15;s15;s16;s16;s16;s5;s17;s17;s18;s18;s19;s21;s21;s21;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9961.inp" -scrdir="/scratch/" chk=000193721.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 000193721 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 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 11 12 12 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 20 21 21 21 13 19 20 12 13 30 10 20 37 18 22 22 46 47 22 48 49 10 11 23 24 13 25 15 16 26 14 19 27 17 28 29 31 32 33 34 35 36 18 38 39 40 41 42 21 43 44 45 1.2176 1.2093 1.2271 1.4813 1.4022 1.0356 1.4843 1.4 1.0144 1.4751 1.3043 1.4338 1.0143 1.0132 1.441 1.0201 1.0173 1.5335 1.5463 1.1129 1.1077 1.5539 1.1291 1.531 1.5331 1.1216 1.5401 1.5337 1.1334 1.5318 1.1105 1.1113 1.0997 1.0947 1.0952 1.0967 1.0948 1.0958 1.5397 1.1128 1.1071 1.1148 1.1138 1.1013 1.4935 1.1024 1.1106 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 12 12 13 10 10 20 18 22 22 46 22 22 48 10 10 10 11 11 23 5 5 5 9 9 13 9 9 9 15 15 16 4 4 4 14 14 19 1 1 4 12 12 12 17 17 28 11 11 11 31 31 32 11 11 11 34 34 35 14 14 14 18 18 38 6 6 6 17 17 40 2 2 12 3 3 5 20 20 20 43 43 44 6 6 7 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 13 30 30 20 37 37 22 46 47 47 48 49 49 11 23 24 23 24 24 9 13 25 13 25 25 15 16 26 16 26 26 14 19 27 19 27 27 4 10 10 17 28 29 28 29 29 31 32 33 32 33 33 34 35 36 35 36 36 18 38 39 38 39 39 17 40 41 40 41 41 12 42 42 5 21 21 43 44 45 44 45 45 7 8 8 119.3914 114.9648 118.2938 120.4998 116.9799 122.0083 122.2605 116.1674 115.1449 110.5068 112.7092 113.6889 109.2696 113.2691 109.5108 110.0896 108.8154 108.6751 106.2303 111.1167 106.7019 108.5388 110.952 109.7215 109.7364 111.7917 111.4017 106.4891 111.0638 107.8763 107.9719 112.6102 108.7962 108.2756 111.4882 108.0913 107.396 122.2018 123.95 113.8281 114.1254 108.2922 109.0483 109.9996 109.2048 105.8374 111.3284 111.3393 112.3285 107.5635 106.8589 107.1516 111.8993 111.6591 111.0914 107.3557 107.0793 107.5083 111.6798 110.6173 110.2873 109.0626 108.8279 106.1965 108.886 110.9847 111.411 109.6838 108.8695 106.9652 121.2895 122.2405 116.4619 119.6022 123.9202 116.4719 110.3131 109.4023 115.3251 105.6791 107.6512 108.008 128.3825 118.1428 113.4648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 13 13 13 30 30 30 12 12 30 30 20 20 20 37 37 37 10 10 37 37 22 22 22 18 18 46 46 47 47 48 48 49 49 11 11 11 23 23 23 24 24 24 10 10 10 23 23 23 24 24 24 5 5 9 9 25 25 9 9 9 16 16 16 26 26 26 9 9 9 15 15 15 26 26 26 4 4 4 19 19 19 27 27 27 4 4 14 14 27 27 12 12 12 28 28 28 29 29 29 14 14 14 38 38 38 39 39 39 3 3 3 5 5 5 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 12 12 12 12 12 12 13 13 13 13 10 10 10 10 10 10 20 20 20 20 18 18 18 22 22 22 22 22 22 22 22 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 14 19 27 14 19 27 1 10 1 10 9 13 25 9 13 25 3 21 3 21 17 40 41 7 8 6 8 6 8 6 7 6 7 5 13 25 5 13 25 5 13 25 15 16 26 15 16 26 15 16 26 1 4 1 4 1 4 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 17 28 29 17 28 29 17 28 29 2 42 2 42 2 42 18 38 39 18 38 39 18 38 39 6 40 41 6 40 41 6 40 41 43 44 45 43 44 45 93.0956 -142.7858 -26.3628 -56.4824 67.6361 -175.9409 18.0691 -163.5017 166.6471 -14.9237 156.4378 -82.4918 35.704 -31.6071 89.4633 -152.3409 -1.9156 177.256 -173.458 5.7136 178.9618 -60.2077 58.8759 6.3563 -174.874 -158.1405 23.0421 -26.7016 154.481 -10.5608 168.3879 -135.6098 43.3389 -153.5609 87.8992 -33.5267 84.7818 -33.7582 -155.184 -31.6626 -150.2026 88.3716 -58.0404 66.8794 -175.6283 64.0059 -171.0743 -53.582 179.2739 -55.8063 61.686 -99.1581 82.4442 22.0172 -156.3805 143.4343 -34.9634 -45.6001 -165.6221 74.1975 -170.7072 69.2708 -50.9096 71.1522 -48.8699 -169.0502 -61.3689 58.9998 179.007 63.9571 -175.6742 -55.667 -177.9602 -57.5915 62.4157 56.2989 179.1691 -66.1087 -66.3203 56.5499 171.2721 175.8644 -61.2655 53.4567 -177.6862 3.3291 -52.9052 128.1101 65.3282 -113.6566 -178.0649 -56.3915 60.7895 59.999 -178.3277 -61.1467 -55.7429 65.9305 -176.8885 69.9417 -51.684 -168.4127 -52.6252 -174.2509 69.0203 -168.0688 70.3055 -46.4232 -35.2664 80.5759 -157.4669 145.6016 -98.5562 23.4011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 294 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 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 87279 LenC2= 15023 LenP2D= 46131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 2.26D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00234 0.00299 0.00325 0.00334 0.00347 0.00384 0.00401 0.00553 0.00671 0.00705 0.00939 0.01012 0.01158 0.01226 0.01310 0.01388 0.01602 0.01666 0.02261 0.02442 0.02881 0.03143 0.03263 0.03512 0.03632 0.03744 0.03810 0.04334 0.04561 0.04747 0.04771 0.04785 0.04808 0.04862 0.04991 0.05068 0.05210 0.05398 0.05457 0.05512 0.05551 0.05864 0.06076 0.06247 0.06735 0.07134 0.07812 0.08149 0.08339 0.08590 0.08640 0.11058 0.12122 0.12412 0.12893 0.13584 0.15104 0.15636 0.15733 0.15884 0.15962 0.15965 0.15999 0.16000 0.16001 0.16001 0.16004 0.16011 0.16014 0.16063 0.16167 0.16504 0.17352 0.17499 0.18283 0.18830 0.19834 0.21453 0.21688 0.21991 0.22092 0.22947 0.23107 0.24304 0.24489 0.24884 0.24928 0.25309 0.25499 0.26508 0.27150 0.27636 0.28549 0.28935 0.29097 0.29158 0.29294 0.29490 0.30227 0.30394 0.31059 0.31406 0.32088 0.32162 0.32232 0.32340 0.32517 0.32540 0.32577 0.32761 0.32864 0.32956 0.33425 0.33519 0.33709 0.33922 0.34098 0.34167 0.34245 0.34265 0.34280 0.34466 0.35005 0.35553 0.38959 0.40607 0.41839 0.42425 0.44241 0.44655 0.45136 0.45219 0.45378 0.45991 0.50836 0.64308 0.67062 0.82234 0.94901 0.99686 RFO step: Lambda=-9.44778030D-08. 1 2 3 0.00168713 0.00000147 0.00000000 0.00000129 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.39876 2.36887 2.42095 2.78436 2.61157 1.95630 2.80803 2.60984 1.93157 2.80383 2.48576 2.65014 1.92186 1.91925 2.65520 1.92449 1.92566 2.91590 2.94380 2.09234 2.09495 2.95107 2.08934 2.92536 2.92602 2.09834 2.92761 2.89136 2.10755 2.91982 2.09346 2.08952 2.08639 2.08991 2.09225 2.09136 2.09054 2.08947 2.91529 2.09038 2.09153 2.11267 2.10641 2.11903 2.86436 2.08236 2.09902 2.08728 2.11434 2.08786 2.03436 2.12940 2.05620 2.08972 2.06426 2.11019 2.07985 2.06069 2.00535 2.08363 2.04645 2.00516 1.88480 1.89238 1.90417 1.88592 1.88847 1.94208 1.87329 1.84439 1.96265 1.94444 1.89154 1.96854 1.95589 1.84406 1.94014 1.87386 1.87428 1.97757 1.91422 1.82553 1.99739 1.89235 1.84352 2.15769 2.14975 1.97424 2.00723 1.87783 1.89490 1.90273 1.89732 1.88003 1.94346 1.92796 1.94412 1.89608 1.87718 1.87254 1.94939 1.94411 1.93071 1.88108 1.87115 1.88437 1.94653 1.93645 1.91516 1.88031 1.90214 1.88160 1.92638 1.94756 1.93830 1.88415 1.89880 1.86649 2.17906 2.12075 1.98319 2.11158 2.12851 2.04156 1.91001 1.87249 1.97775 1.88100 1.90738 1.91265 2.20851 2.09151 1.98302 1.79916 -2.22842 -0.25839 -1.00805 1.24755 -3.06561 0.18312 -2.90103 3.00010 -0.08405 2.70620 -1.42284 0.59311 -0.57034 1.58380 -2.68343 -0.04584 3.03731 -3.04996 0.03318 -3.09781 -1.00276 1.07798 0.09086 -3.03109 -2.79067 0.33232 0.07480 -3.08540 -0.01211 -3.13647 -2.58155 0.57728 -2.60621 1.57472 -0.55282 1.54765 -0.55460 -2.68214 -0.49478 -2.59703 1.55862 -0.99491 1.21042 -3.03690 1.12388 -2.95398 -0.91810 -3.10988 -0.90455 1.13132 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0.00035 0.00091 -0.00017 0.00038 0.00028 -0.00023 0.00067 0.00016 -0.00053 -0.00053 -0.00059 -0.00045 -0.00045 -0.00051 -0.00043 -0.00043 -0.00049 0.00138 0.00136 0.00135 0.00135 0.00133 0.00132 0.00118 0.00116 0.00115 -0.00025 -0.00009 -0.00030 -0.00013 -0.00024 -0.00007 -0.00001 -0.00001 -0.00004 0.00000 -0.00001 -0.00004 0.00001 0.00000 -0.00003 0.00007 0.00009 0.00007 0.00006 0.00008 0.00006 0.00008 0.00010 0.00008 0.00000 0.00001 -0.00002 0.00002 0.00002 0.00000 0.00008 0.00008 0.00006 -0.00138 -0.00117 -0.00150 -0.00129 -0.00174 -0.00153 -0.00036 -0.00020 -0.00014 -0.00032 -0.00016 -0.00009 -0.00040 -0.00023 -0.00017 0.00130 0.00126 0.00123 0.00115 0.00110 0.00108 0.00113 0.00108 0.00106 -0.00281 -0.00263 -0.00276 -0.00296 -0.00278 -0.00292 0.00002 -0.00003 0.00004 0.00007 -0.00008 -0.00006 0.00009 -0.00002 -0.00001 0.00001 -0.00003 0.00006 0.00005 0.00005 0.00009 0.00001 0.00004 0.00005 0.00003 0.00001 0.00001 0.00010 -0.00003 0.00001 0.00001 0.00001 0.00023 0.00008 -0.00010 0.00005 -0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00004 -0.00002 0.00002 -0.00006 0.00000 -0.00002 -0.00001 0.00005 -0.00007 0.00001 0.00009 -0.00017 0.00008 0.00008 -0.00010 0.00002 0.00002 -0.00013 -0.00008 -0.00010 -0.00017 -0.00019 -0.00007 0.00018 0.00000 0.00007 -0.00008 -0.00010 -0.00008 -0.00012 0.00003 -0.00002 -0.00002 0.00003 0.00010 0.00005 0.00002 -0.00001 -0.00003 0.00001 -0.00004 -0.00006 0.00012 0.00018 -0.00034 -0.00011 0.00027 -0.00001 -0.00013 0.00016 0.00008 -0.00001 -0.00009 0.00000 0.00002 -0.00001 -0.00001 -0.00004 0.00000 0.00004 -0.00002 0.00003 0.00005 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00004 0.00001 -0.00001 -0.00010 0.00006 -0.00001 -0.00008 0.00003 0.00007 -0.00002 0.00002 -0.00018 -0.00008 0.00025 0.00009 -0.00013 0.00004 0.00009 -0.00001 0.00002 0.00015 -0.00010 -0.00014 0.00013 0.00003 -0.00016 0.00075 0.00035 0.00079 0.00074 0.00034 0.00079 0.00022 -0.00021 0.00018 -0.00025 0.00027 0.00019 0.00031 0.00029 0.00021 0.00033 -0.00008 0.00000 -0.00009 -0.00001 -0.00067 -0.00064 -0.00065 0.00031 -0.00025 0.00065 0.00118 -0.00068 -0.00015 0.00005 -0.00044 0.00082 0.00032 -0.00041 -0.00035 -0.00049 -0.00042 -0.00036 -0.00050 -0.00037 -0.00031 -0.00045 0.00123 0.00125 0.00120 0.00129 0.00130 0.00125 0.00110 0.00111 0.00106 -0.00014 0.00030 -0.00028 0.00016 -0.00018 0.00026 0.00011 0.00009 0.00008 0.00007 0.00005 0.00004 0.00013 0.00011 0.00010 0.00018 0.00021 0.00018 0.00024 0.00027 0.00024 0.00021 0.00024 0.00021 -0.00031 -0.00027 -0.00033 -0.00013 -0.00009 -0.00016 -0.00019 -0.00014 -0.00021 -0.00240 -0.00176 -0.00265 -0.00202 -0.00280 -0.00216 -0.00028 -0.00026 -0.00015 -0.00032 -0.00030 -0.00019 -0.00031 -0.00030 -0.00019 0.00067 0.00073 0.00069 0.00063 0.00069 0.00064 0.00061 0.00068 0.00063 -0.00372 -0.00350 -0.00367 -0.00381 -0.00360 -0.00376 2.39878 2.36884 2.42098 2.78443 2.61149 1.95624 2.80812 2.60981 1.93156 2.80384 2.48573 2.65020 1.92191 1.91930 2.65529 1.92450 1.92570 2.91595 2.94383 2.09235 2.09496 2.95116 2.08931 2.92537 2.92603 2.09835 2.92783 2.89144 2.10744 2.91986 2.09344 2.08953 2.08637 2.08990 2.09226 2.09135 2.09053 2.08946 2.91533 2.09036 2.09155 2.11261 2.10641 2.11901 2.86435 2.08241 2.09895 2.08729 2.11443 2.08769 2.03443 2.12949 2.05610 2.08973 2.06428 2.11006 2.07977 2.06059 2.00519 2.08344 2.04638 2.00534 1.88479 1.89246 1.90409 1.88582 1.88839 1.94197 1.87332 1.84437 1.96263 1.94448 1.89164 1.96859 1.95590 1.84405 1.94011 1.87387 1.87423 1.97751 1.91434 1.82571 1.99705 1.89224 1.84379 2.15768 2.14962 1.97440 2.00731 1.87781 1.89481 1.90273 1.89734 1.88002 1.94345 1.92792 1.94412 1.89612 1.87716 1.87257 1.94944 1.94412 1.93070 1.88106 1.87113 1.88435 1.94653 1.93649 1.91517 1.88030 1.90204 1.88166 1.92637 1.94748 1.93833 1.88422 1.89878 1.86650 2.17888 2.12067 1.98344 2.11167 2.12837 2.04161 1.91009 1.87248 1.97777 1.88115 1.90727 1.91251 2.20863 2.09155 1.98287 1.79991 -2.22807 -0.25760 -1.00731 1.24789 -3.06482 0.18334 -2.90124 3.00029 -0.08430 2.70647 -1.42265 0.59343 -0.57005 1.58402 -2.68309 -0.04592 3.03731 -3.05006 0.03318 -3.09848 -1.00340 1.07733 0.09116 -3.03134 -2.79002 0.33350 0.07412 -3.08555 -0.01206 -3.13691 -2.58073 0.57760 -2.60662 1.57437 -0.55331 1.54723 -0.55496 -2.68264 -0.49515 -2.59734 1.55817 -0.99368 1.21167 -3.03570 1.12517 -2.95267 -0.91685 -3.10878 -0.90344 1.13238 -1.80383 1.28105 0.33749 -2.86080 2.49490 -0.70340 -0.91156 -3.02003 1.18388 -3.12533 1.04939 -1.02989 1.11273 -0.99575 -3.07502 -1.13221 0.97229 3.06822 1.08850 -3.09018 -0.99426 3.13341 -1.04527 1.05065 1.07546 -3.08404 -1.05403 -1.13680 0.98687 3.01689 3.09386 -1.06564 0.96437 -2.58197 0.58088 -0.33748 2.82537 1.74250 -1.37783 -3.00909 -0.91277 1.16474 1.16398 -3.02289 -0.94537 -0.88096 1.21535 -2.99032 1.13908 -0.99367 -3.01325 -0.99001 -3.12276 1.14084 -3.02710 1.12334 -0.89625 -0.76436 1.27209 -2.89777 2.43619 -1.81054 0.30278 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000011 0.008642 0.001687 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.373918e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 11 12 12 12 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 20 21 21 21 13 19 20 12 13 30 10 20 37 18 22 22 46 47 22 48 49 10 11 23 24 13 25 15 16 26 14 19 27 17 28 29 31 32 33 34 35 36 18 38 39 40 41 42 21 43 44 45 1.2694 1.2536 1.2811 1.4734 1.382 1.0352 1.4859 1.3811 1.0221 1.4837 1.3154 1.4024 1.017 1.0156 1.4051 1.0184 1.019 1.543 1.5578 1.1072 1.1086 1.5616 1.1056 1.548 1.5484 1.1104 1.5492 1.53 1.1153 1.5451 1.1078 1.1057 1.1041 1.1059 1.1072 1.1067 1.1063 1.1057 1.5427 1.1062 1.1068 1.118 1.1147 1.1213 1.5158 1.1019 1.1108 1.1045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 12 12 13 10 10 20 18 22 22 46 22 22 48 10 10 10 11 11 23 5 5 5 9 9 13 9 9 9 15 15 16 4 4 4 14 14 19 1 1 4 12 12 12 17 17 28 11 11 11 31 31 32 11 11 11 34 34 35 14 14 14 18 18 38 6 6 6 17 17 40 2 2 12 3 3 5 20 20 20 43 43 44 6 6 7 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 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107.7341 108.9846 107.8077 110.3735 111.5871 111.0562 107.9539 108.7934 106.9418 124.851 121.5099 113.6284 120.9844 121.9544 116.973 109.4352 107.2859 113.3166 107.7736 109.2845 109.5867 126.538 119.8347 113.6188 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 13 13 13 30 30 30 12 12 30 30 20 20 20 37 37 37 10 10 37 37 22 22 22 18 18 46 46 47 47 48 48 49 49 11 11 11 23 23 23 24 24 24 10 10 10 23 23 23 24 24 24 5 5 9 9 25 25 9 9 9 16 16 16 26 26 26 9 9 9 15 15 15 26 26 26 4 4 4 19 19 19 27 27 27 4 4 14 14 27 27 12 12 12 28 28 28 29 29 29 14 14 14 38 38 38 39 39 39 3 3 3 5 5 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 20 20 20 20 20 12 12 12 12 12 12 13 13 13 13 10 10 10 10 10 10 20 20 20 20 18 18 18 22 22 22 22 22 22 22 22 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 14 19 27 14 19 27 1 10 1 10 9 13 25 9 13 25 3 21 3 21 17 40 41 7 8 6 8 6 8 6 7 6 7 5 13 25 5 13 25 5 13 25 15 16 26 15 16 26 15 16 26 1 4 1 4 1 4 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 17 28 29 17 28 29 17 28 29 2 42 2 42 2 42 18 38 39 18 38 39 18 38 39 6 40 41 6 40 41 6 40 41 43 44 45 43 44 103.0845 -127.679 -14.8048 -57.7571 71.4794 -175.6464 10.492 -166.2169 171.8933 -4.8156 155.0536 -81.523 33.9828 -32.6783 90.7452 -153.7491 -2.6264 174.0249 -174.75 1.9013 -177.4914 -57.454 61.7638 5.2056 -173.6684 -159.8934 19.0405 4.2859 -176.7801 -0.694 -179.7066 -147.9117 33.0757 -149.3251 90.2248 -31.6741 88.674 -31.7761 -153.675 -28.3488 -148.7989 89.3021 -57.0041 69.3519 -174.0013 64.3936 -169.2503 -52.6035 -178.1828 -51.8268 64.8201 -103.3442 73.3819 19.3529 -163.921 142.9572 -40.3167 -52.2345 -173.0402 67.8268 -179.072 60.1223 -59.0106 63.7471 -57.0586 -176.1915 -64.8812 55.6964 175.7854 62.3528 -177.0696 -56.9806 179.5191 -59.9032 60.1857 61.6373 -176.6874 -60.3722 -65.1265 56.5488 172.864 177.2762 -61.0486 55.2666 -147.7983 33.3831 -19.1843 161.9972 99.9983 -78.8203 -172.3923 -52.2828 66.7437 66.7093 -173.1812 -54.1547 -50.4576 69.6519 -171.3216 65.2259 -56.9751 -172.6862 -56.7592 -178.9602 65.3287 -173.4752 64.3238 -51.3873 -43.5818 73.0861 -165.8201 139.8018 -103.5303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.1814999999998 AuxInfo=1/0/N:15,16,21,17,14,18,9,19,11,20,12,10,13,22,7,8,6,5,4,2,3,1/E:(1,2)(15,16)/CRV:8.3,10.3,13.3,14.3,17.2,20.1,21.1,22.1/rA:49O1O1O1NNN2NNCCCCC3CCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5s9;s9;s4;s1s4s10;s12;s11;s11;s14;s6s17;s2s12;s3s5;s20;s6s7s8;s9;s9;s10;s11;s12;s14;s14;s4;s15;s15;s15;s16;s16;s16;s5;s17;s17;s18;s18;s19;s21;s21;s21;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.979209 0.000000 4.426746 5.774523 0.000000 2.295240 3.590898 2.898279 0.000000 3.252134 6.587260 2.272244 3.110256 0.000000 5.608890 5.780523 4.273783 4.696348 4.734139 0.000000 7.966873 7.529010 6.513492 7.109358 7.057473 2.465609 0.000000 6.915405 8.031583 5.731770 6.556610 5.598558 2.355939 2.403624 0.000000 2.851323 7.212120 4.204054 3.766172 2.488871 6.917422 9.306430 7.814154 0.000000 2.451629 6.056731 2.767883 2.478154 1.484254 5.646342 8.079757 6.824271 1.533458 0.000000 3.622831 7.534047 5.066132 4.369681 3.825488 8.183897 10.620642 9.268489 1.546275 2.572140 0.000000 2.813568 2.396028 3.987680 1.481296 4.296399 4.427332 6.650282 6.468045 5.026453 3.847738 5.637050 0.000000 1.217577 4.753897 3.273034 1.402159 2.437913 5.160197 7.608236 6.625470 2.543693 1.553933 3.355966 2.489774 0.000000 3.671410 2.960681 4.048420 2.514036 4.475148 3.046909 5.144964 5.167513 5.807875 4.532105 6.700141 1.540115 3.365654 0.000000 3.235846 6.566044 5.404729 3.921945 4.508248 8.269051 10.727987 9.638361 2.548079 3.047320 1.531023 4.971886 3.135057 6.266277 0.000000 4.812787 8.096033 4.965826 4.938267 4.207602 8.673206 11.086985 9.801320 2.543896 3.129697 1.533092 6.338399 4.224244 7.374592 2.526184 0.000000 4.711815 3.591854 3.402536 3.031009 4.507714 2.452961 4.487890 4.783790 6.284054 4.830453 7.199507 2.578161 4.061191 1.531803 6.940645 7.592019 0.000000 5.819037 4.759380 4.322679 4.447145 5.304952 1.475090 2.987342 3.742678 7.350129 5.943966 8.429951 3.936550 5.280279 2.541615 8.300621 8.839430 1.539735 0.000000 4.070212 1.209269 4.720139 2.451610 5.502871 5.404748 7.431804 7.628517 6.085111 4.902206 6.401345 1.533679 3.677007 2.540590 5.511684 6.914601 3.135365 4.539701 0.000000 4.183530 6.406295 1.227113 3.268423 1.400006 4.008839 6.248070 5.045926 3.769920 2.504458 4.928277 4.334121 3.190323 4.231920 5.489798 5.019012 3.795607 4.469513 5.371763 0.000000 5.287100 7.363093 2.404524 4.539323 2.460611 3.583811 5.455487 4.024539 4.916323 3.845187 6.208419 5.357978 4.457849 4.859506 6.885063 6.299258 4.232856 4.386743 6.450828 1.493491 0.000000 6.701750 6.948583 5.342509 5.971271 5.667947 1.304292 1.433789 1.440950 7.910802 6.728102 9.257815 5.685240 6.330763 4.259166 9.436585 9.752434 3.698534 2.435355 6.660392 4.943905 4.177090 0.000000 2.405817 7.225038 4.871763 3.977478 2.950671 6.926196 9.267211 7.713106 1.112949 2.174891 2.177083 5.003651 2.594374 5.739199 2.817214 3.491811 6.444864 7.440701 6.186678 4.317226 5.335474 7.870488 0.000000 3.800797 8.155970 4.432195 4.619294 2.557986 7.200824 9.500967 7.820063 1.107686 2.178384 2.171361 5.911978 3.450680 6.524176 3.493290 2.740171 6.852631 7.784106 7.017539 3.813896 4.740067 8.081912 1.776163 0.000000 3.273063 6.042691 2.466229 2.607441 2.131530 6.075171 8.497569 7.427473 2.189693 1.129058 2.647166 4.087623 2.207812 4.887230 3.047317 2.668027 4.954589 6.176072 4.839551 2.650602 4.107130 7.207687 3.079067 2.723178 0.000000 4.258086 8.461059 6.082288 5.363168 4.609506 9.024676 11.431132 9.940906 2.152532 3.502178 1.121580 6.552535 4.233506 7.597048 2.157819 2.160881 8.185255 9.366818 7.365873 5.817712 6.992398 10.042565 2.421867 2.472349 3.719139 0.000000 2.384041 2.749091 4.859182 2.128801 4.701329 5.040136 7.199665 6.884388 5.020524 4.118228 5.588558 1.133397 2.582547 2.177303 4.795630 6.521138 3.529987 4.716424 2.162442 5.022827 6.032962 6.218212 4.769282 5.975964 4.546851 6.372536 0.000000 4.404617 2.677013 5.123556 3.450744 5.557188 3.483899 5.174470 5.557386 6.781185 5.572696 7.622065 2.163061 4.297101 1.110521 7.056701 8.359744 2.177906 2.792053 2.737568 5.324107 5.857077 4.533465 6.619271 7.538462 5.936799 8.485192 2.490106 0.000000 3.335717 3.957235 4.131419 2.814620 4.051857 2.675852 4.847130 4.459067 5.454161 4.305990 6.532934 2.173493 3.209864 1.111288 6.266378 7.330400 2.168247 2.745917 3.489646 3.983260 4.445167 3.790590 5.251529 6.082828 4.890125 7.337359 2.449564 1.772517 0.000000 3.190974 3.927910 2.042891 1.035598 2.958499 4.472025 6.857545 6.381652 4.057076 2.588743 4.673174 2.135793 2.101204 2.780510 4.424312 4.940789 2.730041 4.148569 2.787914 2.714850 4.003408 5.748128 4.488412 4.752762 2.404068 5.736978 3.037368 3.788027 3.177782 0.000000 2.571469 6.252631 5.691121 3.795889 4.591409 8.000562 10.422748 9.328777 2.706996 3.208379 2.185871 4.613138 2.875553 5.883557 1.099676 3.485529 6.770256 8.077410 5.288106 5.659822 6.986857 9.141568 2.534951 3.740282 3.530782 2.580524 4.208692 6.583239 5.795504 4.512779 0.000000 4.222829 7.203259 6.374802 4.881620 5.565223 9.332914 11.791343 10.731746 3.493464 4.109562 2.182221 5.848441 4.198132 7.219022 1.094676 2.864610 7.908148 9.307137 6.209162 6.523999 7.931003 10.513647 3.732342 4.320895 3.991781 2.432429 5.621982 7.952774 7.276327 5.367966 1.770345 0.000000 3.208069 5.745578 4.788157 3.230527 4.347218 7.783532 10.240199 9.352468 2.941393 2.874523 2.194916 4.305725 2.812521 5.662273 1.095228 2.736044 6.222648 7.654436 4.658040 5.093480 6.557601 9.007496 3.378985 3.916845 2.599758 3.088655 4.310983 6.455207 5.830935 3.638922 1.762781 1.762092 0.000000 4.733803 7.451298 4.144330 4.353969 3.858755 8.068269 10.465736 9.346454 2.825942 2.829853 2.192528 5.788828 3.914112 6.789948 2.830552 1.096657 6.847541 8.119443 6.255546 4.408082 5.751090 9.182144 3.865680 3.114211 2.021639 3.095002 6.142721 7.792183 6.860461 4.180253 3.789111 3.312646 2.600237 0.000000 5.440526 8.957036 5.193630 5.634438 4.280739 8.921997 11.271179 9.827390 2.802842 3.521237 2.188097 7.074761 4.843009 7.966361 3.487510 1.094754 8.088940 9.223779 7.759937 5.085405 6.194660 9.912780 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2.966013 5.018930 8.983534 10.191956 8.493143 9.294327 10.312416 10.853003 6.656251 3.070720 2.512488 0.000000 6.932142 5.114133 4.684699 5.169252 6.011402 2.152281 2.905215 4.045284 8.195039 6.724889 9.279253 4.775038 6.208362 3.504712 9.261488 9.571352 2.174941 1.114662 5.274548 4.991394 4.710659 2.751429 8.389212 8.514626 6.763448 10.225980 5.647847 3.798302 3.762609 4.765907 9.258049 10.238138 8.487974 8.810105 9.849197 10.496406 6.444579 2.511461 2.438535 1.794047 0.000000 3.992451 2.073192 4.836936 2.593942 5.528284 6.351111 8.401515 8.558314 5.744657 4.670858 5.881767 2.230191 3.549241 3.559160 4.893382 6.416428 4.105746 5.615211 1.121343 5.550366 6.787810 7.637318 5.891797 6.709108 4.444069 6.821222 2.641775 3.874083 4.378902 2.982900 4.823256 5.502921 3.946710 5.786506 7.306597 6.874352 6.311680 4.173601 3.842790 5.876955 6.169096 0.000000 6.315929 7.681787 2.679688 5.123077 3.292848 4.152833 5.855537 4.616244 5.676314 4.600417 6.850384 6.004299 5.320960 5.567591 7.616406 6.722257 4.834782 4.872354 7.005221 2.150188 1.101940 4.714395 6.231793 5.378589 4.600141 7.642150 6.726864 6.576332 5.211465 4.411984 7.951923 8.570535 7.166180 6.131603 6.489688 7.759867 3.545754 3.898769 5.609706 5.957424 4.854328 7.340139 0.000000 5.391115 6.672393 2.829355 4.326661 3.059813 2.525168 4.482454 3.210650 5.540235 4.356995 6.883126 4.886515 4.588211 4.167349 7.437454 7.136025 3.629928 3.493641 6.067127 2.128809 1.110755 3.194149 5.813794 5.469286 4.654878 7.663561 5.518036 5.099771 3.641961 3.869059 7.533778 8.486836 6.986171 6.613773 7.081060 8.206373 3.178174 2.954563 4.599123 4.490835 3.780055 6.611200 1.787542 0.000000 5.549912 7.990732 3.357126 5.033227 2.610809 4.192891 6.003610 4.222477 4.870267 4.096291 6.266914 5.916329 4.821437 5.513385 7.161532 6.447712 5.246397 5.268627 7.186715 2.200647 1.104538 4.674389 5.195781 4.462347 4.506760 6.880476 6.370377 6.502959 4.849241 4.636342 7.325920 8.177290 6.936567 6.125381 6.144339 7.546194 2.331825 4.476892 6.218043 6.224287 5.588115 7.542773 1.799505 1.810070 0.000000 8.987424 8.286672 7.370956 7.944128 7.895886 3.308039 1.017002 2.546281 10.192755 8.982882 11.570535 7.532334 8.568205 6.028643 11.815004 12.032167 5.355974 3.834495 8.414548 7.077759 6.100345 2.113313 10.158971 10.273196 9.349660 12.325890 8.055146 6.091519 5.659713 7.736660 11.646815 12.888463 11.270412 11.469242 12.085921 13.075142 7.856355 5.702303 5.938741 3.783523 3.738305 9.401982 6.291031 5.058234 6.439742 0.000000 8.206400 6.740504 6.745416 6.950479 7.525055 2.686860 1.015622 3.282792 9.717283 8.394182 10.978586 6.334122 7.770821 4.809252 11.015439 11.465611 4.078679 2.556642 7.019540 6.691154 6.046326 2.094392 9.695790 9.971510 8.678913 11.808755 6.916315 4.722684 4.700767 6.781062 10.833732 12.053313 10.371459 10.833377 11.670919 12.451474 7.665698 4.654416 4.479071 2.231125 2.489544 8.049851 6.306399 4.954376 6.609745 1.742928 0.000000 6.571666 7.907025 5.365050 6.079280 5.019055 2.497746 3.258453 1.018395 7.221289 6.286689 8.719517 6.181560 6.201111 5.047015 9.252699 9.251099 4.823798 3.971665 7.497343 4.549917 3.443256 2.053345 7.145624 7.119438 6.871884 9.325694 6.534076 5.600098 4.208053 5.948541 9.096334 10.351000 8.941049 8.897797 9.152608 10.343324 4.686110 4.704352 5.851881 4.508838 4.416402 8.266002 4.026758 2.609228 3.340678 3.550297 4.113756 0.000000 7.939232 8.708960 6.913973 7.445537 6.720711 3.218404 2.571594 1.019015 8.875380 7.929001 10.373713 7.282638 7.676147 5.945217 10.821682 10.957401 5.691323 4.484900 8.507038 6.216159 5.104762 2.101820 8.718748 8.814046 8.515852 10.968292 7.595181 6.224714 5.177176 7.365888 10.589073 11.925130 10.485461 10.589276 10.884608 12.043590 6.389535 5.826986 6.602802 4.683270 4.824347 9.398314 5.551526 4.195229 5.041289 2.470268 3.561497 1.739523 0.000000 0.3755114 0.1500898 0.1205723 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= 259 261 261 261 261 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 87279 LenC2= 14909 LenP2D= 45642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 2.29D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 260 260 261 262 262 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1047.19104952635 -1047.37903182425 -0.187982297893 -1047.55119646706 -0.172164642815 -1046.51242041087 1.038776056189 -1047.68384468803 -1.171424277155 -1047.76800685280 -0.084162164776 -1047.78217422460 -0.014167371800 -1047.78243591382 -0.000261689222 -1047.78247520552 -0.000039291692 -1047.78248503344 -0.000009827923 -1047.78271797626 -0.000232942817 -1047.78271815330 -0.000000177044 -1047.78271832455 -0.000000171252 -1047.78271860127 -0.000000276721 -1047.78271860987 -0.000000008596 -1047.78271861139 -0.000000001518 -1047.78271861154 -0.000000000156 -1047.78271861158 -0.000000000036 -1047.78271861 18 1.043394645910e+03 -6.330313816999e+03 2.297040922196e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367114. IVT= 247164 IEndB= 247164 NGot= 939524096 MDV= 229555283 LenX= 229555283 LenY= 229479766 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22113974e+00 2.27615766e+00 -7.55697640e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005625945 -0.013539007 -0.068838403 0.039997102 -0.057043494 -0.005041245 -0.000649532 -0.043750450 0.053387963 0.008237283 0.004850409 -0.004988618 0.001116570 -0.004389858 0.010995059 -0.001291381 0.002083607 0.000684322 -0.018140070 0.007280453 0.002763395 0.005977210 -0.015214926 0.000696598 -0.002025925 0.004964840 -0.008898407 -0.001510002 0.000532914 0.006710006 -0.005495631 0.005122741 -0.006406694 -0.015540336 -0.003041462 -0.004279434 0.006417622 0.002395740 0.071959238 0.006548141 0.002203442 -0.011241581 -0.001031198 -0.005566718 -0.006923156 -0.003586259 0.001211989 0.001141677 -0.000316931 0.001452714 0.006738889 0.001814956 0.002439548 0.000814675 -0.025519106 0.045974031 -0.006980831 -0.013828833 0.037369580 -0.053592948 0.017485838 0.007619492 0.002749865 0.004058706 0.008446756 -0.007588583 0.001320635 -0.001176046 0.003591114 0.000926806 0.000739432 0.003272756 0.009774483 0.003730732 -0.012867896 0.004879677 -0.002035437 0.004204434 0.001631259 0.005431886 0.013705906 -0.001751453 -0.000471586 0.002053750 -0.000982317 -0.000862240 0.003089211 -0.007648225 0.003332279 -0.003685828 0.000509006 -0.000511035 -0.003015089 -0.007039948 -0.002130641 0.001711618 0.004432922 -0.001831199 0.006131979 0.003613740 -0.002301232 0.004343629 -0.000662430 0.007686102 0.000070119 -0.005555739 -0.003198175 0.001388928 0.002261755 0.005429970 -0.003451573 0.006611167 -0.002391158 -0.001814251 0.001086371 -0.002683480 0.000252071 -0.000542759 -0.000430370 0.000560630 0.000487119 0.000180284 0.000961870 -0.009883071 0.002693948 0.008583535 -0.001939530 -0.001196994 0.001363796 -0.001700023 -0.002732063 0.000094079 -0.004594066 0.003683231 -0.004899374 0.004054595 0.008492403 -0.004980974 -0.000489964 -0.012214924 0.002814240 -0.006681607 -0.001298104 0.005770207 0.010789319 0.004662078 -0.003110673 0.071959238 0.014564934 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1047.80817897334 -1047.80820775389 -0.000028780555 -1047.80820631836 0.000001435533 -1047.80820819986 -0.000001881501 -1047.80820822419 -0.000000024331 -1047.80820824345 -0.000000019254 -1047.80820824567 -0.000000002227 -1047.80820824574 -0.000000000065 -1047.80820824575 -0.000000000015 -1047.80820825 9 1.042724818879e+03 -6.290033358373e+03 2.277427750420e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367114. IVT= 247164 IEndB= 247164 NGot= 939524096 MDV= 229555283 LenX= 229555283 LenY= 229479766 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= 37675 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 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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 H 1S 2S 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 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 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 N 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 H 1S|2S|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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13251 0.85919 0.97139 0.86033 1.14852 1.18999 1.04099 0.41802 0.41032 0.23995 1.13257 0.85912 0.98179 0.85417 1.19120 1.13175 1.03535 0.31274 0.32374 0.36367 1.13248 0.85925 0.96350 0.88284 1.21135 1.09149 1.08503 0.44799 0.33100 0.32412 1.15920 0.83104 0.82507 0.73989 1.04460 1.03911 1.01955 0.28145 0.26861 0.19426 1.15922 0.83106 0.82910 0.71011 1.04314 1.03853 1.01540 0.25871 0.30628 0.19195 1.15966 0.83050 0.86775 0.73632 1.05417 0.92628 0.96481 0.26578 0.09643 0.24281 1.15906 0.83143 0.81813 0.72141 0.95349 1.00674 1.19323 0.18417 0.24520 0.54562 1.15912 0.83131 0.82251 0.74462 0.99747 1.03435 1.10560 0.22140 0.31527 0.40972 1.17428 0.81417 0.72013 0.67241 0.84976 0.90205 0.91334 0.08888 0.17535 0.17524 1.17433 0.81399 0.72731 0.63163 0.83446 0.80472 0.96216 0.03521 0.03149 0.17810 1.17437 0.81419 0.72575 0.55090 0.86325 0.86010 0.87369 0.10108 0.02553 0.05628 1.17432 0.81404 0.73132 0.60929 0.86357 0.81944 0.93127 0.03614 0.02766 0.11073 1.17458 0.81401 0.79145 0.24595 0.79585 0.83733 0.83724 0.11772 0.10684 0.03560 1.17428 0.81422 0.72372 0.63829 0.84244 0.92747 0.89338 0.04026 0.17672 0.14557 1.17425 0.81433 0.72428 0.70057 0.91767 0.86185 0.92612 0.20924 0.12857 0.24916 1.17427 0.81434 0.72538 0.68972 0.91276 0.90983 0.87780 0.22513 0.22021 0.15296 1.17427 0.81414 0.72137 0.64799 0.86669 0.92057 0.87877 0.09903 0.16743 0.13962 1.17434 0.81424 0.72960 0.66184 0.90102 0.83320 0.89216 0.17417 0.10042 0.17700 1.17472 0.81389 0.80126 0.49572 0.91397 0.82212 0.71568 0.11836 0.10888 0.15085 1.17460 0.81418 0.79760 0.22555 0.83096 0.83102 0.80173 0.08352 0.06926 0.07250 1.17416 0.81427 0.72247 0.73759 0.91190 0.89711 0.93791 0.19805 0.17883 0.23288 1.17447 0.81456 0.78594 0.17821 0.85723 0.84099 0.81901 0.12963 0.02486 0.13089 0.50855 0.23958 0.51253 0.30048 0.50998 0.21028 0.51737 0.28243 0.49817 0.22451 0.51042 0.28536 0.50940 0.24728 0.47118 0.17200 0.50934 0.24769 0.51133 0.28062 0.51217 0.27998 0.51163 0.27748 0.51164 0.27711 0.51070 0.27352 0.49372 0.19475 0.51208 0.25712 0.51290 0.26373 0.51320 0.30604 0.51271 0.26557 0.50849 0.31130 0.50391 0.24343 0.49230 0.20123 0.51012 0.28947 0.49342 0.19645 0.49320 0.16683 0.49211 0.19113 0.49596 0.21065 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.271224 -0.186097 -0.329060 -0.402787 -0.383481 -0.144515 -0.658484 -0.641381 -0.485610 -0.193398 -0.045116 -0.117778 0.243422 -0.376350 -0.706031 -0.702396 -0.429882 -0.457978 -0.115444 0.299075 -0.805150 0.244213 0.251864 0.186992 0.279743 0.200191 0.277323 0.204221 0.243328 0.356818 0.242970 0.208049 0.207845 0.210890 0.211256 0.215777 0.311529 0.230792 0.223368 0.180755 0.221722 0.180218 0.252664 0.306469 0.200408 0.310138 0.339966 0.316769 0.293387 0.00000 1.28774826e+00 2.32880422e+00 -6.59776482e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2731 5.9192 -1.6770 6.9687 -94.3642 -138.2308 -143.9815 9.0363 -6.4847 -7.4052 31.1613 -12.7053 -18.4560 9.0363 -6.4847 -7.4052 244.1958 157.0444 -14.6519 -2.3157 66.8336 -13.9447 27.0770 28.4668 -45.5474 -6.1957 -6420.7019 -3293.9571 -857.5008 196.4988 -126.4488 76.7631 97.8443 -103.7104 -15.8175 -1774.5628 -1521.3379 -595.0575 -146.1266 -130.2072 -1.0983 0 -1047.8082082 9.573E-9 1.825E-5 23.1676712,-9.4460645,-13.7216067,6.7182825,-4.8211859,-5.5055736 C01 [X(C14H27N5O3)] 1.2877483 2.3288042 -0.6597765 @ -0.000021887 -0.000005575 0.000016578 -0.000010534 0.000000158 -0.000021837 0.000024898 0.000000406 -0.000012718 -0.000022187 -0.000005720 -0.000024360 -0.000003005 0.000044166 0.000014305 0.000013992 0.000000873 -0.000017678 0.000016986 0.000011936 -0.000016582 0.000004190 0.000017961 -0.000018185 0.000018202 0.000000121 0.000017530 -0.000022768 -0.000036323 -0.000006897 -0.000008720 -0.000002981 -0.000008477 -0.000119753 -0.000016661 -0.000021801 0.000063820 0.000013805 0.000005829 0.000089153 0.000000780 0.000019786 -0.000004979 -0.000002621 0.000008392 -0.000002778 -0.000000960 0.000000516 -0.000024746 0.000007708 -0.000000681 0.000008764 -0.000010971 0.000013474 0.000011043 0.000013532 0.000038086 0.000004571 0.000000996 0.000003118 -0.000006762 -0.000031826 0.000013502 -0.000038914 -0.000007424 0.000026175 -0.000005743 0.000007655 -0.000002388 -0.000010124 0.000002513 -0.000003822 0.000001141 0.000013744 -0.000000869 -0.000002658 -0.000001172 0.000000608 0.000028262 0.000012271 0.000001831 -0.000004944 0.000002189 -0.000000229 -0.000009249 -0.000005236 -0.000004945 0.000008621 -0.000011132 -0.000011339 0.000000292 0.000000852 0.000006906 0.000002800 0.000004291 0.000001661 0.000000163 -0.000000527 -0.000004797 -0.000005115 0.000002637 0.000001827 -0.000000136 -0.000004154 0.000002856 0.000003884 0.000001278 0.000003436 -0.000007901 -0.000007147 -0.000002466 0.000000166 -0.000003285 -0.000004141 0.000009454 0.000000432 -0.000000789 -0.000006564 0.000008310 -0.000002340 0.000004408 -0.000000955 -0.000012111 0.000015418 -0.000018812 0.000002759 -0.000012146 0.000025573 0.000000838 -0.000001542 -0.000001463 0.000009480 0.000010348 -0.000005654 -0.000013512 0.000003797 0.000007645 0.000001638 -0.000000384 -0.000010971 -0.000001120 0.000007460 -0.000003598 0.000006222 0.000001708 -0.000006660 -0.000003271 286.1814999999998 AuxInfo=1/0/N:15,16,21,17,14,18,9,19,11,20,12,10,13,22,7,8,6,5,4,2,3,1/E:(1,2)(15,16)/CRV:8.3,10.3,13.3,14.3,17.2,20.1,21.1,22.1/rA:49O1O1O1NNN2NNCCCCC3CCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5s9;s9;s4;s1s4s10;s12;s11;s11;s14;s6s17;s2s12;s3s5;s20;s6s7s8;s9;s9;s10;s11;s12;s14;s14;s4;s15;s15;s15;s16;s16;s16;s5;s17;s17;s18;s18;s19;s21;s21;s21;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000193721 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C14H27N5O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.1814999999998 0 1 AuxInfo=1/0/N:15,16,21,17,14,18,9,19,11,20,12,10,13,22,7,8,6,5,4,2,3,1/E:(1,2)(15,16)/CRV:8.3,10.3,13.3,14.3,17.2,20.1,21.1,22.1/rA:49O1O1O1NNN2NNCCCCC3CCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5s9;s9;s4;s1s4s10;s12;s11;s11;s14;s6s17;s2s12;s3s5;s20;s6s7s8;s9;s9;s10;s11;s12;s14;s14;s4;s15;s15;s15;s16;s16;s16;s5;s17;s17;s18;s18;s19;s21;s21;s21;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11137.inp" -scrdir="/scratch/" chk=000193721-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 000193721 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 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000224 0.000051 0.074040 0.024689 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.945954e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1922.0725312090 274 636 274 85 85 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.1814999999998 AuxInfo=1/0/N:15,16,21,17,14,18,9,19,11,20,12,10,13,22,7,8,6,5,4,2,3,1/E:(1,2)(15,16)/CRV:8.3,10.3,13.3,14.3,17.2,20.1,21.1,22.1/rA:49O1O1O1NNN2NNCCCCC3CCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5s9;s9;s4;s1s4s10;s12;s11;s11;s14;s6s17;s2s12;s3s5;s20;s6s7s8;s9;s9;s10;s11;s12;s14;s14;s4;s15;s15;s15;s16;s16;s16;s5;s17;s17;s18;s18;s19;s21;s21;s21;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.127950 0.000000 4.554782 5.559316 0.000000 2.337539 3.594402 2.857726 0.000000 3.334726 6.501544 2.317385 3.013767 0.000000 5.807477 5.655271 4.378951 4.651354 4.852201 0.000000 8.097662 7.281046 6.623723 7.006027 7.185986 2.427660 0.000000 7.225449 7.956009 5.910382 6.567533 5.846386 2.354469 2.349442 0.000000 2.898280 7.270138 4.267156 3.793063 2.500550 7.058100 9.432445 8.087385 0.000000 2.493836 6.028831 2.833283 2.458273 1.485946 5.769631 8.183642 7.062272 1.543029 0.000000 3.713131 7.689953 5.136050 4.515775 3.843877 8.361961 10.773191 9.558177 1.557792 2.613579 0.000000 2.862048 2.470720 3.970423 1.473420 4.251974 4.402604 6.537793 6.488860 5.063341 3.843534 5.776696 0.000000 1.269368 4.780136 3.334922 1.381981 2.455465 5.285358 7.679408 6.852332 2.580728 1.561638 3.450793 2.487372 0.000000 3.828624 2.940050 4.119448 2.525332 4.538017 3.036792 5.025212 5.189866 5.929406 4.625399 6.898296 1.549222 3.468646 0.000000 3.382117 6.825316 5.500365 4.167103 4.573901 8.525758 10.939419 10.000074 2.586750 3.114205 1.548036 5.208227 3.284840 6.551560 0.000000 4.952145 8.264266 5.063695 5.154955 4.237873 8.870611 11.268807 10.080759 2.576109 3.221679 1.548382 6.540620 4.368668 7.620799 2.554311 0.000000 4.959288 3.330166 3.602703 3.122421 4.718434 2.484978 4.380240 4.834504 6.525147 5.056223 7.491186 2.609810 4.266286 1.545100 7.282430 7.936586 0.000000 6.034508 4.595395 4.484631 4.478562 5.463192 1.483725 2.860934 3.707079 7.533423 6.114297 8.663145 3.959310 5.440640 2.552773 8.602885 9.115518 1.542705 0.000000 3.986918 1.253552 4.720716 2.455637 5.445528 5.461542 7.405000 7.703556 6.039440 4.841725 6.439030 1.530041 3.586895 2.588958 5.599248 7.052222 3.209347 4.656583 0.000000 4.266888 6.249878 1.281110 3.165852 1.381065 4.124249 6.391202 5.255067 3.769444 2.508131 4.938247 4.284301 3.205981 4.284964 5.548011 5.048752 4.011263 4.641799 5.351743 0.000000 5.365673 7.158601 2.448300 4.402571 2.470589 3.617319 5.571444 4.165598 4.938784 3.867296 6.239654 5.260277 4.470424 4.835841 6.966850 6.344059 4.364255 4.478215 6.414152 1.515752 0.000000 6.917504 6.816517 5.494979 5.937878 5.839882 1.315406 1.402395 1.405074 8.092509 6.890342 9.468797 5.658963 6.478954 4.236023 9.719614 9.980308 3.710958 2.404308 6.713446 5.116527 4.290722 0.000000 2.414034 7.309049 4.932572 3.966599 2.972425 7.071788 9.392533 8.011451 1.107219 2.159224 2.186664 5.013228 2.601007 5.843658 2.861796 3.516054 6.663862 7.611405 6.097232 4.321492 5.361166 8.057785 0.000000 3.836903 8.156406 4.454239 4.592957 2.525366 7.285127 9.591878 8.046032 1.108600 2.165936 2.173986 5.902344 3.461976 6.592885 3.522763 2.732394 7.049382 7.915094 6.949949 3.764319 4.716622 8.215305 1.794917 0.000000 3.285453 5.934452 2.467125 2.588193 2.078039 6.135643 8.542802 7.589864 2.201997 1.105629 2.711442 4.059326 2.179409 4.935105 3.101919 2.824594 5.127564 6.295582 4.769104 2.602066 4.090185 7.308182 3.057656 2.723157 0.000000 4.301183 8.623230 6.136694 5.470924 4.606903 9.169475 11.552781 10.207403 2.143209 3.516164 1.110395 6.658818 4.291509 7.759013 2.157640 2.158258 8.444834 9.564769 7.370793 5.805164 6.998896 10.221115 2.409670 2.477870 3.767414 0.000000 2.327567 3.013564 4.791935 2.059837 4.581117 4.996248 7.070457 6.888915 4.980198 4.028209 5.669255 1.115265 2.488433 2.176236 4.999036 6.658756 3.545046 4.722730 2.122286 4.904441 5.871903 6.169818 4.703167 5.892185 4.445384 6.421837 0.000000 4.489438 2.737534 5.203785 3.447533 5.605091 3.519257 5.081668 5.593147 6.860621 5.630227 7.779788 2.159799 4.348995 1.107811 7.299381 8.577878 2.174894 2.842471 2.787409 5.384829 5.855863 4.539328 6.674152 7.573532 5.958550 8.603232 2.480909 0.000000 3.544706 3.998916 4.150305 2.774736 4.085607 2.610076 4.703087 4.459178 5.573784 4.382947 6.725627 2.171123 3.325033 1.105727 6.565073 7.541636 2.169318 2.706119 3.515627 3.976444 4.345230 3.726473 5.378348 6.137196 4.906044 7.498175 2.456445 1.787580 0.000000 3.225497 3.890406 1.950229 1.035229 2.812452 4.482266 6.833783 6.421132 4.011280 2.512224 4.721130 2.179610 2.064212 2.866736 4.557459 5.059728 2.919799 4.265508 2.883318 2.575094 3.857691 5.774548 4.421559 4.651506 2.312299 5.753074 3.007850 3.879567 3.174135 0.000000 2.805298 6.632809 5.897991 4.121053 4.765991 8.387534 10.757452 9.828133 2.798406 3.355293 2.204538 4.940826 3.120993 6.276853 1.104071 3.522316 7.215040 8.494892 5.425242 5.832395 7.183226 9.553285 2.632889 3.821888 3.641204 2.534035 4.506676 6.921609 6.226496 4.735135 0.000000 4.416693 7.515492 6.415500 5.145355 5.608989 9.591346 12.005082 11.097815 3.540105 4.162210 2.194681 6.126842 4.361241 7.532575 1.105933 2.808266 8.244023 9.609298 6.332822 6.543451 7.978691 10.799606 3.824601 4.350352 4.012442 2.477428 5.905644 8.238065 7.610021 5.495597 1.795128 0.000000 3.274192 5.926075 4.823072 3.438849 4.341363 7.963557 10.370037 9.618701 2.921823 2.870976 2.207363 4.490192 2.880274 5.882105 1.107173 2.814083 6.497887 7.890702 4.716052 5.092149 6.577325 9.209293 3.349263 3.892905 2.595368 3.095053 4.456052 6.638449 6.046829 3.742685 1.783870 1.782329 0.000000 4.910956 7.587672 4.271780 4.607453 3.934979 8.311042 10.694269 9.665188 2.888973 2.964456 2.211109 6.018538 4.091433 7.071355 2.845255 1.106697 7.226183 8.438534 6.422580 4.485922 5.848253 9.457399 3.920522 3.136694 2.223618 3.098440 6.304682 8.049700 7.103635 4.343741 3.853171 3.208203 2.655565 0.000000 5.537883 9.059447 5.251683 5.775626 4.259150 9.042516 11.389011 10.029090 2.811681 3.576480 2.206972 7.207465 4.939361 8.140223 3.524046 1.106265 8.375220 9.429984 7.852662 5.060830 6.179646 10.066213 3.773155 2.507637 3.288376 2.510851 7.354751 9.146737 7.952500 5.598723 4.381930 3.812559 3.846266 1.787798 0.000000 5.717002 8.826014 6.012677 5.958840 5.325442 9.886060 12.293297 11.162755 3.535617 4.230994 2.196817 7.283200 5.221508 8.468756 2.785693 1.105700 8.807727 10.053250 7.631977 6.102745 7.420961 11.023480 4.352155 3.741242 3.773447 2.500924 7.362432 9.382023 8.461559 5.894660 3.811404 2.584528 3.126584 1.780847 1.789133 0.000000 3.553388 7.198942 3.228835 3.750140 1.022141 4.990898 7.212541 5.605219 2.657137 2.161037 4.163569 4.837970 2.995016 4.981042 5.035283 4.709163 5.281319 5.831182 6.160027 2.086216 2.617076 5.821534 2.865894 2.441956 2.965045 4.721989 5.007854 5.989786 4.324089 3.706781 5.096930 6.075160 4.991125 4.609557 4.583732 5.803470 0.000000 4.786418 3.898659 2.535504 2.777683 3.926982 2.679519 4.799271 4.874886 5.876389 4.358082 6.837799 2.828498 3.872141 2.198457 6.781879 7.132404 1.106182 2.154805 3.508278 3.054920 3.507255 3.941233 6.167323 6.311376 4.316309 7.823916 3.835487 3.100036 2.584561 2.257484 6.855711 7.744391 5.992754 6.376931 7.504158 8.029262 4.589548 0.000000 5.590399 2.742593 4.155421 3.582393 5.554618 3.431552 4.978437 5.774192 7.207191 5.717931 8.010198 2.919770 4.878951 2.183342 7.646353 8.376059 1.106792 2.171599 2.953324 4.809810 5.268523 4.549504 7.399357 7.801086 5.628475 9.009550 3.912731 2.470155 3.083478 3.335170 7.622054 8.526761 6.760417 7.587276 8.899875 9.163594 6.215412 1.788147 0.000000 6.445291 4.534417 5.501027 5.061556 6.340538 2.161451 2.790767 4.094941 8.263911 6.890530 9.377621 4.241349 6.025078 2.748523 9.196737 9.939952 2.166355 1.117974 4.818810 5.644122 5.507725 2.732750 8.231054 8.718047 7.132193 10.251104 4.860096 2.581099 2.966013 5.018930 8.983534 10.191956 8.493143 9.294327 10.312416 10.853003 6.656250 3.070720 2.512488 0.000000 6.932142 5.114133 4.684699 5.169252 6.011402 2.152281 2.905215 4.045284 8.195040 6.724889 9.279254 4.775038 6.208363 3.504712 9.261488 9.571352 2.174941 1.114662 5.274549 4.991393 4.710660 2.751429 8.389213 8.514626 6.763448 10.225980 5.647847 3.798302 3.762609 4.765908 9.258049 10.238138 8.487974 8.810106 9.849198 10.496406 6.444579 2.511461 2.438535 1.794046 0.000000 3.992451 2.073193 4.836935 2.593941 5.528283 6.351111 8.401515 8.558314 5.744656 4.670858 5.881768 2.230190 3.549241 3.559160 4.893381 6.416428 4.105745 5.615210 1.121342 5.550366 6.787810 7.637318 5.891797 6.709108 4.444069 6.821222 2.641775 3.874083 4.378902 2.982900 4.823256 5.502920 3.946710 5.786505 7.306597 6.874352 6.311680 4.173600 3.842790 5.876955 6.169096 0.000000 6.315930 7.681787 2.679688 5.123077 3.292848 4.152834 5.855537 4.616244 5.676315 4.600416 6.850384 6.004299 5.320960 5.567591 7.616406 6.722257 4.834783 4.872354 7.005221 2.150188 1.101940 4.714396 6.231793 5.378589 4.600141 7.642150 6.726864 6.576332 5.211465 4.411984 7.951923 8.570535 7.166181 6.131603 6.489688 7.759867 3.545753 3.898770 5.609706 5.957425 4.854329 7.340139 0.000000 5.391115 6.672394 2.829356 4.326661 3.059812 2.525168 4.482454 3.210650 5.540235 4.356995 6.883126 4.886515 4.588210 4.167349 7.437453 7.136025 3.629928 3.493642 6.067128 2.128809 1.110755 3.194149 5.813794 5.469285 4.654878 7.663560 5.518036 5.099771 3.641961 3.869059 7.533778 8.486836 6.986171 6.613773 7.081061 8.206373 3.178173 2.954564 4.599123 4.490835 3.780055 6.611200 1.787542 0.000000 5.549913 7.990732 3.357127 5.033227 2.610810 4.192891 6.003610 4.222477 4.870267 4.096291 6.266914 5.916330 4.821437 5.513385 7.161532 6.447712 5.246397 5.268627 7.186716 2.200648 1.104538 4.674389 5.195781 4.462347 4.506761 6.880476 6.370378 6.502959 4.849241 4.636342 7.325920 8.177290 6.936568 6.125382 6.144339 7.546194 2.331825 4.476892 6.218043 6.224287 5.588115 7.542773 1.799505 1.810070 0.000000 8.987424 8.286672 7.370956 7.944128 7.895886 3.308039 1.017002 2.546281 10.192756 8.982882 11.570536 7.532334 8.568206 6.028643 11.815003 12.032167 5.355974 3.834496 8.414548 7.077759 6.100345 2.113312 10.158972 10.273196 9.349661 12.325890 8.055146 6.091519 5.659713 7.736660 11.646815 12.888463 11.270412 11.469242 12.085921 13.075142 7.856355 5.702304 5.938740 3.783523 3.738304 9.401981 6.291032 5.058234 6.439742 0.000000 8.206401 6.740505 6.745417 6.950479 7.525055 2.686861 1.015623 3.282792 9.717283 8.394182 10.978587 6.334123 7.770821 4.809253 11.015439 11.465611 4.078679 2.556642 7.019540 6.691153 6.046327 2.094392 9.695791 9.971510 8.678913 11.808755 6.916316 4.722684 4.700767 6.781063 10.833732 12.053313 10.371460 10.833377 11.670919 12.451475 7.665698 4.654416 4.479071 2.231125 2.489544 8.049851 6.306399 4.954376 6.609745 1.742927 0.000000 6.571666 7.907025 5.365051 6.079280 5.019055 2.497746 3.258453 1.018396 7.221290 6.286689 8.719517 6.181561 6.201111 5.047015 9.252699 9.251099 4.823798 3.971666 7.497344 4.549917 3.443256 2.053345 7.145624 7.119438 6.871885 9.325694 6.534077 5.600098 4.208053 5.948542 9.096334 10.351000 8.941050 8.897798 9.152608 10.343324 4.686110 4.704353 5.851882 4.508838 4.416402 8.266002 4.026758 2.609228 3.340678 3.550297 4.113757 0.000000 7.939232 8.708960 6.913973 7.445537 6.720711 3.218404 2.571594 1.019014 8.875381 7.929000 10.373713 7.282639 7.676146 5.945217 10.821682 10.957401 5.691323 4.484901 8.507038 6.216159 5.104762 2.101820 8.718748 8.814046 8.515852 10.968292 7.595182 6.224714 5.177176 7.365889 10.589074 11.925130 10.485462 10.589276 10.884608 12.043590 6.389535 5.826987 6.602802 4.683270 4.824347 9.398314 5.551526 4.195229 5.041289 2.470269 3.561497 1.739523 0.000000 C14H27N5O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.1814999999998 AuxInfo=1/0/N:15,16,21,17,14,18,9,19,11,20,12,10,13,22,7,8,6,5,4,2,3,1/E:(1,2)(15,16)/CRV:8.3,10.3,13.3,14.3,17.2,20.1,21.1,22.1/rA:49O1O1O1NNN2NNCCCCC3CCCCCC3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s5s9;s9;s4;s1s4s10;s12;s11;s11;s14;s6s17;s2s12;s3s5;s20;s6s7s8;s9;s9;s10;s11;s12;s14;s14;s4;s15;s15;s15;s16;s16;s16;s5;s17;s17;s18;s18;s19;s21;s21;s21;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3755114 0.1500898 0.1205723 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 87279 LenC2= 14909 LenP2D= 45642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 2.29D-03 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 260 260 261 262 262 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1047.21223221103 -1047.38429924149 -0.172067030457 -1047.52075751479 -0.136458273302 -1046.60212679077 0.918630724020 -1047.73777055406 -1.135643763293 -1047.79925247026 -0.061481916198 -1047.80651489353 -0.007262423270 -1047.80796355669 -0.001448663163 -1047.80802485413 -0.000061297440 -1047.80803515075 -0.000010296615 -1047.80823334852 -0.000198197773 -1047.80823354712 -0.000000198593 -1047.80823371801 -0.000000170897 -1047.80823398431 -0.000000266299 -1047.80823400221 -0.000000017897 -1047.80823400318 -0.000000000972 -1047.80823400341 -0.000000000232 -1047.80823400344 -0.000000000031 -1047.80823400345 -0.000000000011 -1047.80823400 19 1.042724601939e+03 -6.290032997913e+03 2.277427630761e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367574. IVT= 247624 IEndB= 247624 NGot= 939524096 MDV= 229554823 LenX= 229554823 LenY= 229479306 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= 37675 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523328 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720134220. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 2.45D+02 5.63D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 1.07D+02 2.25D+00. 147 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 2.01D-01 3.78D-02. 147 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 8.17D-05 7.22D-04. 77 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 6.01D-09 7.46D-06. 4 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 4.69D-13 6.60D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 669 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.393 1.563 205.108 -7.355 12.688 156.716 343.915 -9.837 333.453 -29.958 44.994 317.682 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5422.300S 2017-10-22T04:53:17.000+02:00 -18.76398 -18.73932 -18.73510 -14.03856 -14.01748 -14.01683 -14.00878 -13.95927 -10.00894 -9.99884 -9.99636 -9.98198 -9.95074 -9.93928 -9.91450 -9.90393 -9.89795 -9.89640 -9.88476 -9.88023 -9.87704 -9.87378 -0.95584 -0.95374 -0.94324 -0.89363 -0.85337 -0.84090 -0.80000 -0.78748 -0.73642 -0.71243 -0.69104 -0.66592 -0.64945 -0.60857 -0.60358 -0.58722 -0.55611 -0.54787 -0.53142 -0.52212 -0.50407 -0.49495 -0.49406 -0.48020 -0.46954 -0.44723 -0.44416 -0.43194 -0.42479 -0.41474 -0.40500 -0.39817 -0.39636 -0.38570 -0.38131 -0.37681 -0.37375 -0.35911 -0.35561 -0.35076 -0.34578 -0.34498 -0.33801 -0.33546 -0.33281 -0.32281 -0.32222 -0.31778 -0.31029 -0.29348 -0.28380 -0.28273 -0.28101 -0.27893 -0.27481 -0.23691 -0.22675 -0.22302 -0.21169 -0.20211 -0.19753 -0.19720 -0.18130 -0.07373 -0.03829 -0.02063 0.01143 0.03661 0.05062 0.06798 0.07909 0.08892 0.09440 0.10221 0.10559 0.10637 0.11189 0.11700 0.12050 0.12395 0.13044 0.13613 0.13747 0.14081 0.14668 0.14838 0.15009 0.15448 0.15985 0.16159 0.16889 0.17287 0.17603 0.17831 0.18062 0.18200 0.18804 0.19557 0.19915 0.20294 0.20984 0.21807 0.22623 0.22821 0.23281 0.23363 0.23628 0.24157 0.24847 0.25426 0.26240 0.27152 0.27204 0.27931 0.28307 0.29486 0.30131 0.30916 0.31493 0.31717 0.32350 0.33488 0.33772 0.34159 0.34969 0.35174 0.35614 0.36075 0.37277 0.37426 0.37930 0.38677 0.39155 0.40349 0.41270 0.41428 0.41943 0.42662 0.43540 0.44512 0.44861 0.44944 0.45598 0.46463 0.47606 0.48550 0.48743 0.49141 0.50070 0.50462 0.51497 0.51621 0.51788 0.52911 0.53244 0.54381 0.55309 0.57513 0.57982 0.59618 0.59918 0.62661 0.64652 0.65726 0.66500 0.68642 0.69605 0.71636 0.72057 0.72967 0.74896 0.76846 0.77884 0.78726 0.79691 0.81225 0.82655 0.83796 0.85084 0.85152 0.87312 0.89165 0.89568 0.90450 0.91936 0.92721 0.93173 0.95228 0.96164 0.96638 0.98431 0.99249 1.00431 1.01064 1.01808 1.02237 1.04750 1.06020 1.06876 1.07532 1.09181 1.09746 1.10689 1.11597 1.12174 1.12771 1.13670 1.14644 1.16542 1.16668 1.19893 1.20588 1.22384 1.24161 1.27431 1.28072 1.29312 1.32758 1.33134 1.35979 1.37888 1.42072 1.43129 1.44611 1.47644 1.51138 1.57661 1.68017 1.72060 1.75005 22.38887 22.39493 22.43851 22.47596 22.51295 22.55084 22.60052 22.61686 22.63123 22.63957 22.66574 22.67108 22.68046 22.69984 31.41994 31.47835 31.49448 31.53975 31.56980 41.52352 41.56216 41.57682 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.271280 -0.186072 -0.329057 -0.402816 -0.383486 -0.144430 -0.658466 -0.641353 -0.485630 -0.193315 -0.045144 -0.117724 0.243518 -0.376565 -0.706061 -0.702455 -0.429903 -0.457957 -0.115476 0.299029 -0.805192 0.244108 0.251889 0.186989 0.279733 0.200211 0.277306 0.204266 0.243378 0.356795 0.242987 0.208060 0.207869 0.210905 0.211276 0.215795 0.311565 0.230789 0.223402 0.180750 0.221712 0.180226 0.252679 0.306459 0.200423 0.310133 0.339962 0.316780 0.293387 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 O O O N N N N N C C C C C C C C C C C C C C -0.271280 -0.186072 -0.329057 -0.046022 -0.071921 -0.144430 -0.008371 -0.031186 -0.046752 0.086418 0.155068 0.159582 0.243518 0.071079 -0.047145 -0.064478 0.024288 -0.055494 0.064750 0.299029 -0.045632 0.244108 0.00000 -1.38930364e+00 -2.28556780e+00 -6.02614861e-01 2.39392514e+02 1.56265084e+00 2.05107987e+02 -7.35488719e+00 1.26879274e+01 1.56715934e+02 -3.6030 -0.0005 0.0001 0.0003 1.4323 8.8704 19.0083 29.4939 38.7983 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7650 29.2953 38.7119 49.4348 51.0216 62.0645 65.8257 75.7382 89.3036 102.8017 104.0733 113.2838 136.4553 159.7266 172.4881 187.8608 204.1911 210.4791 214.9251 220.6231 232.0382 252.7780 257.0916 262.7924 291.7106 299.0551 316.2758 359.5190 373.0733 386.4560 401.5184 411.1392 429.0885 437.1245 457.2398 480.6476 522.9987 533.7682 547.7980 561.4017 571.4532 594.3564 616.5611 635.8765 673.4916 677.0270 753.6063 761.4443 787.8959 802.3531 809.3597 851.2652 872.0863 878.6369 912.7730 922.5886 934.6165 959.4661 966.0057 973.6437 977.8149 985.8513 1000.2279 1025.3235 1035.9517 1049.7539 1063.5150 1071.9036 1075.0637 1114.4836 1131.3333 1132.8151 1148.5524 1177.5075 1192.3806 1203.0708 1214.4318 1216.1291 1241.1902 1251.8127 1269.3087 1283.1202 1296.0588 1306.4867 1318.0731 1324.7039 1325.6041 1346.7562 1356.2188 1364.0623 1370.0318 1376.5064 1381.8704 1396.3994 1401.1059 1415.2971 1453.7264 1454.6178 1457.1054 1458.5675 1465.3547 1465.9371 1473.4633 1476.5091 1483.9834 1486.7274 1489.9265 1510.1050 1576.2670 1605.4692 1615.5091 1627.5102 1636.8554 1663.2466 2869.5582 2869.6273 2929.4963 2931.2842 2936.6514 2964.6409 2968.8524 2974.6949 2982.8465 2992.1113 2999.7269 3027.9099 3043.0054 3045.8663 3052.5700 3058.4087 3065.0578 3068.7649 3069.7875 3086.6494 3108.9603 3321.8645 3529.6127 3545.4133 3558.2503 3676.0839 3700.5945 4.8142 4.5107 4.0870 4.2516 4.0810 3.6181 4.9268 3.5584 4.4102 5.2356 4.6031 5.6850 3.8512 3.3595 2.7471 2.5505 1.3305 1.9906 1.5149 2.6475 2.6601 3.0237 1.1195 2.3577 3.4568 3.7823 1.3568 2.3470 2.1191 2.1973 1.5497 3.3211 2.2938 1.2298 2.7735 2.4096 3.0723 1.3082 2.9851 1.4611 2.9882 3.2340 2.9191 3.8374 3.5792 4.6503 5.2696 1.3950 3.0701 1.8644 2.0326 2.5224 2.0475 2.1339 1.3844 4.0217 1.5189 2.4556 1.7071 2.0649 2.1370 2.0689 1.8617 1.4341 1.8420 2.2790 1.5921 2.6025 2.3799 2.0178 2.4388 2.1733 2.4973 2.2464 1.9008 1.2462 1.4250 1.9041 1.5415 1.3231 1.3354 1.3613 1.8253 1.2193 1.5523 1.3340 1.3577 1.4661 1.3127 1.3808 1.2390 1.4785 1.2053 1.2538 1.2132 3.9030 1.1042 1.0873 1.0756 1.0859 1.2083 1.1954 1.1028 1.0546 1.0542 1.3212 1.1115 1.7050 4.9961 1.2668 1.3978 4.8332 8.3355 2.7234 1.0740 1.0717 1.0962 1.0787 1.0478 1.0768 1.0359 1.0370 1.0663 1.0611 1.0602 1.0852 1.0990 1.0995 1.0887 1.0989 1.0984 1.1040 1.0993 1.0996 1.0984 1.0825 1.0453 1.0781 1.0453 1.1016 1.1030 0.0010 0.0023 0.0036 0.0061 0.0063 0.0082 0.0126 0.0120 0.0207 0.0326 0.0294 0.0430 0.0423 0.0505 0.0482 0.0530 0.0327 0.0520 0.0412 0.0759 0.0844 0.1138 0.0436 0.0959 0.1733 0.1993 0.0800 0.1787 0.1738 0.1934 0.1472 0.3308 0.2488 0.1384 0.3416 0.3280 0.4951 0.2196 0.5278 0.2713 0.5749 0.6731 0.6538 0.9142 0.9565 1.2559 1.7632 0.4765 1.1229 0.7072 0.7845 1.0769 0.9175 0.9706 0.6796 2.0168 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