Gaussian 09 GINC-KIMIK2035 CBGUSER 000099721 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 284.2699999999998 0 1 AuxInfo=1/0/N:16,17,15,14,12,13,19,10,11,18,9,8,7,6,3,4,5,1,2/E:(1,2)(16,17)/CRV:10.3,14.2,16.1,17.1/rA:41SSOO1O1N2NCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;s8;s9;s6s8;s8;s10s11;s10s12;s8;s9;s9;s6s7;s1s18;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s19;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23315.inp" -scrdir="/scratch/" chk=000099721.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000099721 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 32 32 16 16 16 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 19 19 2 19 3 4 5 41 11 18 18 39 40 9 11 12 15 10 16 17 13 14 20 13 21 14 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 19 37 38 2.0959 1.8106 1.63 1.4503 1.4502 0.986 1.4634 1.291 1.3772 1.0131 1.015 1.5624 1.5584 1.5563 1.5174 1.5518 1.5425 1.5427 1.548 1.5443 1.0926 1.5397 1.0952 1.5378 1.0959 1.0944 1.0957 1.0955 1.0951 1.0951 1.0947 1.0953 1.0947 1.0916 1.0959 1.0964 1.0961 1.0917 1.0963 1.5183 1.0941 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 11 18 18 39 9 9 9 11 11 12 8 8 8 10 10 16 9 9 9 13 13 14 6 6 6 8 8 13 8 8 8 14 14 22 10 10 10 11 11 24 10 10 10 12 12 26 8 8 8 28 28 29 9 9 9 31 31 32 9 9 9 34 34 35 6 6 7 1 1 1 18 18 37 1 2 2 2 2 2 2 3 6 7 7 7 8 8 8 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 19 3 4 5 4 5 5 41 18 39 40 40 11 12 15 12 15 15 10 16 17 16 17 17 13 14 20 14 20 20 8 13 21 13 21 21 14 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 7 19 19 18 37 38 37 38 38 102.4754 104.328 107.3513 107.3345 107.9257 107.9169 120.8134 115.3341 116.6372 122.9029 121.1083 115.9148 102.0686 102.2287 116.619 108.4882 113.373 112.9157 91.476 115.6757 115.5981 114.0649 114.0512 105.9363 103.6847 103.4808 115.699 106.4724 113.1836 113.2513 112.494 110.6368 111.4762 102.8431 107.9038 111.1597 102.9264 111.9063 113.4697 110.6437 111.6233 106.3735 102.8086 112.189 110.8396 113.4631 110.4471 107.1353 102.8707 112.5014 111.5346 111.7564 110.8251 107.3998 111.3646 110.8677 111.4117 107.5844 107.7616 107.6714 114.937 110.6336 110.2129 106.8189 106.3049 107.5842 110.6226 114.7218 110.2858 106.6671 107.6306 106.5811 128.6759 115.732 115.591 108.7664 109.904 109.6821 110.1163 109.7752 108.588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D115 D116 D117 D118 D119 D120 D121 D122 D123 19 19 19 2 2 2 1 4 5 18 18 18 11 11 39 39 40 40 11 11 11 12 12 12 15 15 15 9 9 9 12 12 12 15 15 15 9 9 9 11 11 11 15 15 15 9 9 9 11 11 11 12 12 12 8 8 8 16 16 16 17 17 17 8 8 8 10 10 10 17 17 17 8 8 8 10 10 10 16 16 16 9 9 9 14 14 14 20 20 20 9 9 9 13 13 13 20 20 20 6 6 6 8 8 8 21 21 21 8 8 8 22 22 22 23 23 23 6 6 6 7 7 7 1 1 1 1 1 1 2 2 2 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 18 2 2 2 19 19 19 3 3 3 11 11 11 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 3 4 5 18 37 38 41 41 41 8 13 21 7 19 6 19 6 19 10 16 17 10 16 17 10 16 17 6 13 21 6 13 21 6 13 21 14 22 23 14 22 23 14 22 23 28 29 30 28 29 30 28 29 30 13 14 20 13 14 20 13 14 20 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 10 24 25 10 24 25 10 24 25 10 26 27 10 26 27 10 26 27 1 37 38 1 37 38 179.9984 -65.6324 65.6462 -179.9997 59.3806 -59.9312 -58.3064 -172.2685 55.633 -154.1859 91.4187 -32.8217 -0.2043 -179.8108 -3.0385 176.5685 -179.7797 -0.1727 56.3048 -61.4043 173.9764 -55.914 -173.623 61.7577 -179.5747 62.7162 -61.9031 -157.1894 -38.1337 79.4294 -49.7391 69.3166 -173.1203 76.5439 -164.4004 -46.8372 37.1944 -81.6326 157.9805 -70.1459 171.0271 50.6402 163.3061 44.479 -75.9078 59.6439 179.3995 -60.7038 177.7676 -62.4769 57.4198 -58.3317 61.4239 -178.6794 -55.3662 55.6404 -179.8962 63.7239 174.7306 -60.8061 -174.3649 -63.3582 61.1051 51.9602 -69.1076 172.0347 -52.2805 -173.3482 67.794 -178.5587 60.3736 -58.4842 71.3507 -49.3553 -169.6946 175.5378 54.8319 -65.5075 -58.1757 -178.8816 60.779 34.5023 156.7584 -83.5241 -74.2935 47.9626 167.6801 160.6449 -77.0989 42.6186 -35.4073 -155.8181 83.4227 73.5327 -46.8781 -167.6374 -161.4472 78.142 -42.6172 122.7553 1.3632 -118.9422 2.4126 -118.9794 120.7151 -112.8235 125.7845 5.4791 -1.3175 119.6042 -120.6418 118.3868 -120.6915 -0.9375 -123.3589 -2.4371 117.3169 89.731 -149.7802 -30.2798 -89.9283 30.5604 150.0608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 67624 LenC2= 11734 LenP2D= 36572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.05D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00213 0.00237 0.00312 0.00488 0.00499 0.00729 0.00849 0.01049 0.01550 0.01823 0.01945 0.02237 0.02616 0.02859 0.03293 0.03389 0.03605 0.03823 0.04329 0.04441 0.04519 0.04904 0.05038 0.05127 0.05171 0.05199 0.05304 0.05382 0.05513 0.05556 0.05657 0.05707 0.05734 0.05873 0.06169 0.06568 0.06647 0.06738 0.06789 0.06941 0.07260 0.07368 0.07700 0.07978 0.08830 0.09132 0.09780 0.10475 0.11039 0.11617 0.11829 0.12407 0.13613 0.14286 0.14736 0.14811 0.15953 0.15985 0.16001 0.16002 0.16003 0.16010 0.16030 0.16105 0.16191 0.16442 0.16836 0.17601 0.18496 0.18832 0.21785 0.22369 0.23227 0.23653 0.25363 0.25717 0.25861 0.26051 0.26353 0.26788 0.28010 0.28489 0.28706 0.29417 0.29882 0.31640 0.32292 0.33928 0.34086 0.34097 0.34128 0.34144 0.34180 0.34202 0.34218 0.34229 0.34257 0.34272 0.34294 0.34392 0.34434 0.34587 0.34605 0.34948 0.35045 0.35449 0.37393 0.38842 0.44889 0.45686 0.49484 0.50467 0.58204 0.71224 0.84987 1.26761 RFO step: Lambda=-5.96637004D-07. 1 2 3 0.00102439 0.00000110 0.00000000 0.00000078 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 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 D115 D116 D117 D118 D119 D120 D121 D122 D123 4.69158 3.56933 3.53121 3.04761 3.09036 1.89683 2.78386 2.48988 2.61490 1.92507 1.95183 2.99775 2.97038 2.95498 2.89198 2.97255 2.92881 2.92595 2.94316 2.94246 2.08679 3.00140 2.10499 2.96630 2.08797 2.08280 2.08776 2.09123 2.08786 2.08750 2.09011 2.08958 2.09254 2.08436 2.09118 2.09120 2.09097 2.08239 2.09164 2.85845 2.08767 2.08576 1.67980 1.67403 2.05261 1.86600 1.91886 1.84608 2.05801 1.88245 2.09233 2.09812 2.09973 2.07525 1.76707 1.78476 2.06114 1.85790 1.97422 1.99176 1.62508 2.01003 1.98381 1.99121 1.98861 1.86339 1.79660 1.79343 2.01255 1.86508 1.98075 1.99399 1.95416 1.99302 1.91125 1.79671 1.89182 1.91213 1.81698 1.93222 1.91487 1.95266 1.96501 1.88217 1.79912 1.94480 1.95499 1.93857 1.94361 1.88324 1.79247 1.94450 1.94299 1.96170 1.95223 1.87133 1.94294 1.92213 1.95376 1.88041 1.88456 1.87722 1.99094 1.92845 1.91887 1.87707 1.87215 1.87168 1.92690 1.97846 1.92347 1.87742 1.87339 1.88038 2.22527 2.03917 2.01874 1.96851 1.87765 1.83780 1.96613 1.90747 1.90096 1.29827 -2.95725 -0.59524 1.67467 -0.50422 -2.52977 -3.04645 1.10359 -1.13596 -2.90179 1.34835 -0.80297 -0.10435 3.03603 -0.10295 3.03985 -3.09077 0.05203 0.98212 -1.08607 3.03935 -0.93416 -3.00236 1.12307 -3.13605 1.07894 -1.07882 -2.80212 -0.65365 1.37096 -0.94290 1.20557 -3.05301 1.25808 -2.87663 -0.85203 0.57820 -1.52287 2.68502 -1.26832 2.91380 0.83850 2.82452 0.72345 -1.35185 1.06780 -3.13086 -1.04335 3.12587 -1.07279 1.01472 -1.02975 1.05477 -3.14090 -0.96643 0.96957 -3.13284 1.11736 3.05337 -1.04905 -3.01964 -1.08363 1.09713 0.99236 -1.12470 3.09594 -0.85777 -2.97483 1.24581 -3.07065 1.09547 -0.96708 1.27228 -0.83536 -2.94434 3.10544 0.99780 -1.11118 -0.96331 -3.07096 1.10325 0.59327 2.67356 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0.00022 0.00019 0.00024 0.00017 0.00014 0.00019 -0.00003 -0.00022 -0.00006 0.00012 -0.00008 0.00008 0.00001 -0.00018 -0.00003 -0.00039 -0.00046 -0.00043 -0.00045 -0.00052 -0.00049 -0.00052 -0.00060 -0.00057 -0.00032 -0.00029 -0.00034 -0.00029 -0.00026 -0.00032 -0.00030 -0.00027 -0.00032 0.00008 -0.00002 0.00003 -0.00003 -0.00013 -0.00008 0.00019 0.00009 0.00014 0.00041 0.00041 0.00048 0.00044 0.00044 0.00050 0.00020 0.00020 0.00027 -0.00027 -0.00029 -0.00021 -0.00011 -0.00013 -0.00006 0.00013 0.00010 0.00018 -0.00045 -0.00045 -0.00040 -0.00037 -0.00037 -0.00032 -0.00033 -0.00033 -0.00028 -0.00057 -0.00090 -0.00030 -0.00028 -0.00061 -0.00001 4.69236 3.56973 3.53129 3.04805 3.08981 1.89680 2.78359 2.48999 2.61488 1.92510 1.95193 2.99776 2.97051 2.95496 2.89200 2.97264 2.92879 2.92595 2.94307 2.94241 2.08680 3.00149 2.10506 2.96631 2.08798 2.08279 2.08775 2.09119 2.08787 2.08748 2.09012 2.08958 2.09255 2.08434 2.09117 2.09119 2.09097 2.08237 2.09164 2.85833 2.08765 2.08574 1.67915 1.67341 2.05363 1.86583 1.91883 1.84677 2.05718 1.88249 2.09238 2.09812 2.09972 2.07516 1.76711 1.78475 2.06113 1.85785 1.97421 1.99180 1.62506 2.01016 1.98375 1.99123 1.98877 1.86320 1.79664 1.79358 2.01263 1.86484 1.98072 1.99398 1.95421 1.99266 1.91176 1.79667 1.89163 1.91212 1.81698 1.93225 1.91480 1.95274 1.96493 1.88220 1.79913 1.94486 1.95502 1.93845 1.94364 1.88322 1.79249 1.94450 1.94291 1.96169 1.95231 1.87133 1.94292 1.92222 1.95380 1.88034 1.88453 1.87719 1.99095 1.92850 1.91881 1.87710 1.87216 1.87165 1.92683 1.97848 1.92351 1.87742 1.87339 1.88039 2.22525 2.03927 2.01867 1.96805 1.87741 1.83769 1.96657 1.90768 1.90109 1.29682 -2.95875 -0.59716 1.67528 -0.50368 -2.52922 -3.04409 1.10511 -1.13384 -2.90111 1.34928 -0.80216 -0.10445 3.03626 -0.10312 3.03935 -3.09016 0.05231 0.98205 -1.08619 3.03943 -0.93419 -3.00243 1.12319 -3.13612 1.07883 -1.07873 -2.80160 -0.65356 1.37094 -0.94240 1.20565 -3.05304 1.25859 -2.87656 -0.85206 0.57854 -1.52264 2.68524 -1.26800 2.91401 0.83869 2.82487 0.72369 -1.35162 1.06798 -3.13071 -1.04315 3.12609 -1.07260 1.01496 -1.02958 1.05491 -3.14071 -0.96646 0.96935 -3.13291 1.11748 3.05329 -1.04897 -3.01963 -1.08382 1.09711 0.99198 -1.12516 3.09551 -0.85822 -2.97535 1.24532 -3.07118 1.09487 -0.96764 1.27196 -0.83564 -2.94468 3.10514 0.99754 -1.11150 -0.96362 -3.07122 1.10293 0.59335 2.67353 -1.49798 -1.28891 0.79127 2.90295 2.78069 -1.42231 0.68936 -0.64840 -2.75196 1.44331 1.23602 -0.86754 -2.95545 -2.84148 1.33815 -0.74977 2.16386 0.07924 -2.02017 0.04169 -2.04293 2.14085 -1.96809 2.23047 0.13107 0.03680 2.12847 -2.04838 2.12413 -2.06738 0.03895 -2.03594 0.05573 2.16206 1.79600 -2.35774 -0.24155 -1.34637 0.78307 2.89927 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000391 0.000041 0.006906 0.001025 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.309604e-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 1 1 2 2 2 3 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 19 19 2 19 3 4 5 41 11 18 18 39 40 9 11 12 15 10 16 17 13 14 20 13 21 14 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 19 37 38 2.4827 1.8888 1.8686 1.6127 1.6353 1.0038 1.4732 1.3176 1.3837 1.0187 1.0329 1.5863 1.5719 1.5637 1.5304 1.573 1.5499 1.5483 1.5575 1.5571 1.1043 1.5883 1.1139 1.5697 1.1049 1.1022 1.1048 1.1066 1.1048 1.1047 1.106 1.1058 1.1073 1.103 1.1066 1.1066 1.1065 1.102 1.1068 1.5126 1.1047 1.1037 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 2 1 1 1 3 3 4 2 11 18 18 39 9 9 9 11 11 12 8 8 8 10 10 16 9 9 9 13 13 14 6 6 6 8 8 13 8 8 8 14 14 22 10 10 10 11 11 24 10 10 10 12 12 26 8 8 8 28 28 29 9 9 9 31 31 32 9 9 9 34 34 35 6 6 7 1 1 1 18 18 37 1 2 2 2 2 2 2 3 6 7 7 7 8 8 8 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 19 3 4 5 4 5 5 41 18 39 40 40 11 12 15 12 15 15 10 16 17 16 17 17 13 14 20 14 20 20 8 13 21 13 21 21 14 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 7 19 19 18 37 38 37 38 38 96.2455 95.9151 117.6057 106.9138 109.9428 105.7729 117.9154 107.8565 119.8815 120.2134 120.3055 118.9033 101.2457 102.2593 118.0946 106.4496 113.1146 114.1193 93.1102 115.1664 113.6639 114.088 113.9388 106.7643 102.9375 102.7559 115.3107 106.8612 113.4889 114.2472 111.9649 114.1918 109.5064 102.9437 108.3934 109.5571 104.1051 110.7078 109.7138 111.8794 112.5869 107.8405 103.0822 111.4287 112.0129 111.0718 111.3608 107.9015 102.7011 111.4118 111.325 112.3969 111.8547 107.2194 111.3223 110.13 111.9423 107.7394 107.9771 107.5566 114.0727 110.4918 109.943 107.5485 107.2666 107.2393 110.4034 113.3577 110.2068 107.568 107.3376 107.7379 127.4985 116.836 115.6655 112.7872 107.5811 105.2979 112.651 109.2901 108.9168 -DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 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 D115 D116 D117 D118 D119 D120 D121 D122 19 19 19 2 2 2 1 4 5 18 18 18 11 11 39 39 40 40 11 11 11 12 12 12 15 15 15 9 9 9 12 12 12 15 15 15 9 9 9 11 11 11 15 15 15 9 9 9 11 11 11 12 12 12 8 8 8 16 16 16 17 17 17 8 8 8 10 10 10 17 17 17 8 8 8 10 10 10 16 16 16 9 9 9 14 14 14 20 20 20 9 9 9 13 13 13 20 20 20 6 6 6 8 8 8 21 21 21 8 8 8 22 22 22 23 23 23 6 6 6 7 7 1 1 1 1 1 1 2 2 2 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 18 2 2 2 19 19 19 3 3 3 11 11 11 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 3 4 5 18 37 38 41 41 41 8 13 21 7 19 6 19 6 19 10 16 17 10 16 17 10 16 17 6 13 21 6 13 21 6 13 21 14 22 23 14 22 23 14 22 23 28 29 30 28 29 30 28 29 30 13 14 20 13 14 20 13 14 20 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 10 24 25 10 24 25 10 24 25 10 26 27 10 26 27 10 26 27 1 37 38 1 37 74.3854 -169.4381 -34.1047 95.9513 -28.8896 -144.945 -174.5489 63.2308 -65.0859 -166.2603 77.2546 -46.007 -5.9787 173.9514 -5.8986 174.1706 -177.088 2.9811 56.2715 -62.2272 174.1421 -53.5236 -172.0223 64.347 -179.6823 61.819 -61.8117 -160.5497 -37.4512 78.5501 -54.0244 69.0741 -174.9246 72.0825 -164.8189 -48.8176 33.1284 -87.2538 153.8402 -72.6692 166.9485 48.0425 161.8328 41.4506 -77.4554 61.1802 -179.3852 -59.7796 179.099 -61.4664 58.1391 -59.0005 60.434 -179.9604 -55.3725 55.5525 -179.4988 64.0201 174.945 -60.1063 -173.0126 -62.0877 62.8611 56.8582 -64.4405 177.3843 -49.1467 -170.4455 71.3794 -175.9355 62.7657 -55.4095 72.8965 -47.8624 -168.6981 177.9285 57.1696 -63.666 -55.1938 -175.9528 63.2116 33.992 153.1835 -85.8294 -73.8474 45.3442 166.3313 159.3108 -81.4976 39.4895 -37.1744 -157.6992 82.6685 70.7932 -49.7317 -169.364 -162.8166 76.6585 -42.9738 123.9953 4.5566 -115.735 2.395 -117.0437 122.6647 -112.7705 127.7908 7.4992 2.1339 121.9778 -117.3408 121.7248 -118.4314 2.2501 -116.6319 3.2119 123.8933 102.9362 -135.0368 -13.8223 -77.1253 44.9017 -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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.2699999999998 AuxInfo=1/0/N:16,17,15,14,12,13,19,10,11,18,9,8,7,6,3,4,5,1,2/E:(1,2)(16,17)/CRV:10.3,14.2,16.1,17.1/rA:41SSOO1O1N2NCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;s8;s9;s6s8;s8;s10s11;s10s12;s8;s9;s9;s6s7;s1s18;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s19;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.095878 0.000000 2.956465 1.630047 0.000000 2.882549 1.450295 2.493118 0.000000 2.882207 1.450232 2.492931 2.522161 0.000000 3.369769 5.104061 6.218427 5.723092 5.184999 0.000000 3.426815 5.155635 6.264946 5.218979 5.787949 2.405371 0.000000 5.808159 7.526649 8.572743 8.212741 7.407207 2.512996 4.284393 0.000000 6.848768 8.720467 9.621157 9.425676 8.713867 3.734815 5.119532 1.562426 0.000000 6.075555 8.013632 8.699735 8.843750 8.096166 3.484921 4.921476 2.230255 1.551759 0.000000 4.617766 6.489875 7.510142 7.068206 6.631158 1.463424 2.817449 1.558370 2.426490 2.413256 0.000000 5.696309 7.258934 8.167337 8.175785 6.937311 2.872016 5.117986 1.556270 2.427596 2.409952 2.527573 0.000000 4.827822 6.856063 7.583273 7.557494 7.136358 2.469972 3.472993 2.421998 2.437351 1.547958 1.539750 2.932369 0.000000 5.864424 7.590092 8.239271 8.596993 7.432312 3.486808 5.479867 2.420246 2.431096 1.544332 2.942713 1.537816 2.477264 0.000000 6.527388 8.034644 9.270783 8.573677 7.797055 3.208032 4.738284 1.517406 2.620730 3.696493 2.570456 2.561936 3.805905 3.797207 0.000000 7.472354 9.419504 10.360160 9.941261 9.584805 4.416704 5.101476 2.628441 1.542453 2.595983 2.960229 3.873489 2.976079 3.860905 3.242771 0.000000 8.169682 9.955615 10.838694 10.740683 9.797786 5.048203 6.621260 2.627503 1.542669 2.595963 3.873204 2.965236 3.866430 2.965916 3.234100 2.462855 0.000000 2.711495 4.439638 5.630368 4.802204 4.801939 1.291043 1.377225 3.654832 4.769219 4.491306 2.345749 4.162577 3.189398 4.674631 4.160025 5.158054 6.177333 0.000000 1.810592 3.051304 4.422448 3.397909 3.397714 2.382029 2.451195 4.854070 6.105085 5.734287 3.735376 5.036254 4.500632 5.619282 5.226151 6.631443 7.425647 1.518288 0.000000 6.769464 8.747889 9.291396 9.597920 8.906682 4.465169 5.664866 3.278987 2.252137 1.092584 3.389444 3.388622 2.218457 2.216053 4.691788 2.940517 2.942554 5.370666 6.614695 0.000000 5.082473 6.935807 8.034742 7.309694 7.191863 2.124739 2.489580 2.162686 2.787889 3.115742 1.095159 3.467523 2.188054 3.924807 2.697281 2.738523 4.248714 2.522487 4.009597 3.964531 0.000000 6.654790 8.082716 9.009163 9.023150 7.612663 3.854618 6.108166 2.212575 2.861032 3.151339 3.497831 1.095869 3.944323 2.180389 2.737209 4.326660 2.823905 5.137880 5.931800 4.002990 4.324619 0.000000 4.939285 6.331486 7.271746 7.295841 5.907952 2.480627 4.878628 2.230802 3.402715 3.195022 2.737156 1.094447 3.303224 2.191601 2.991626 4.748097 4.053973 3.718593 4.306953 4.181512 3.727329 1.753552 0.000000 4.100905 6.129823 6.697155 6.936088 6.463802 2.518451 3.535220 3.192524 3.396663 2.208595 2.216960 3.275731 1.095717 2.639837 4.583555 4.062153 4.712342 3.098745 4.157939 2.702635 2.979450 4.335071 3.367322 0.000000 5.286813 7.368639 8.054702 7.929551 7.819923 3.199219 3.449677 3.178567 2.878446 2.191575 2.179364 3.948947 1.095543 3.442059 4.412186 2.846203 4.323046 3.597024 4.988389 2.479960 2.319858 4.911251 4.371782 1.762997 0.000000 5.204732 6.880108 7.377903 7.977918 6.753683 3.452167 5.407817 3.179975 3.390093 2.208784 3.277960 2.193767 2.635397 1.095117 4.563757 4.708872 4.053548 4.520656 5.267480 2.710865 4.331354 2.929209 2.347439 2.324056 3.620170 0.000000 6.863631 8.518648 9.096408 9.586103 8.275064 4.552756 6.564452 3.179318 2.879200 2.196782 3.960209 2.182118 3.447433 1.095127 4.401072 4.323867 2.841592 5.760918 6.668537 2.488672 4.883352 2.313570 2.910285 3.623766 4.305787 1.765177 0.000000 7.461057 8.905167 10.121165 9.507528 8.548129 4.178605 5.829353 2.170561 2.897593 4.119641 3.524741 2.814459 4.572501 4.055871 1.094749 3.618253 2.946561 5.205686 6.202380 5.028155 3.717792 2.549935 3.379554 5.357367 5.207723 4.939719 4.404781 0.000000 6.053508 7.355867 8.681402 7.859610 7.018377 2.959950 4.560921 2.164741 3.557658 4.381689 2.849595 2.831346 4.256483 4.244894 1.095253 4.234043 4.221157 3.810143 4.622931 5.442527 3.033456 3.030410 2.850113 4.850904 4.944277 4.825202 4.925868 1.767068 0.000000 6.911749 8.468954 9.749731 8.852961 8.364395 3.623665 4.598750 2.171131 2.906177 4.128259 2.818256 3.518557 4.071982 4.570103 1.094729 2.966515 3.619679 4.330068 5.510172 5.038165 2.497822 3.769851 3.972415 4.965077 4.425474 5.345198 5.205440 1.768644 1.768034 0.000000 6.897976 8.876754 9.815898 9.290919 9.184269 4.054341 4.269415 2.902643 2.233921 2.866495 2.640951 4.251946 2.658388 4.230916 3.548389 1.091557 3.464437 4.556670 6.070419 3.237785 2.142504 4.904394 4.954487 3.717157 2.236882 4.896065 4.888933 4.183730 4.379051 3.130134 0.000000 8.095506 9.958688 11.015430 10.404893 10.058399 4.895812 5.530172 2.965448 2.184381 3.536523 3.516760 4.317070 3.896754 4.608368 3.039677 1.095906 2.698337 5.607797 7.050933 3.963538 3.119830 4.592926 5.177448 4.989612 3.813480 5.526964 5.014945 3.263954 4.066392 2.516478 1.756351 0.000000 8.227807 10.231034 11.067667 10.786257 10.443709 5.330545 5.930505 3.558392 2.179439 2.913313 3.871210 4.595684 3.515106 4.275743 4.267228 1.096428 2.676138 6.057061 7.538907 2.843046 3.705841 4.987400 5.538848 4.530589 3.215842 5.111205 4.554808 4.509578 5.285980 4.019787 1.750902 1.768948 0.000000 8.760676 10.488498 11.486478 11.191248 10.286597 5.489808 6.966037 2.982111 2.184555 3.538113 4.324645 3.549122 4.616468 3.903067 3.053008 2.679643 1.096068 6.572656 7.821652 3.958618 4.510257 3.246176 4.575662 5.538465 5.009793 4.994698 3.823868 2.526488 4.078939 3.274601 3.715896 2.448432 2.988770 0.000000 8.179734 9.853889 10.692198 10.747529 9.562428 5.190598 7.058565 2.881038 2.231670 2.880674 4.242704 2.631433 4.238902 2.657623 3.500038 3.463229 1.091719 6.417242 7.517757 3.267915 4.823990 2.188573 3.678531 4.905147 4.894157 3.717372 2.250558 3.064653 4.321393 4.147872 4.388004 3.720061 3.709696 1.754882 0.000000 8.841889 10.703884 11.490962 11.504583 10.620140 5.848968 7.259643 3.555675 2.180479 2.895900 4.593212 3.858017 4.273216 3.476478 4.268873 2.696877 1.096324 6.927474 8.227523 2.823999 4.916045 3.765947 4.949940 5.096372 4.551254 4.496624 3.175807 4.009468 5.280440 4.531850 3.716576 3.047316 2.442689 1.769520 1.754106 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6.830092 5.632483 2.609688 3.245591 3.210904 3.401960 2.214385 2.237174 3.226865 1.104793 2.635372 4.612223 4.088798 4.717550 3.061920 4.267247 2.746129 3.008757 4.307362 3.237296 0.000000 5.763135 6.681006 8.027480 7.595725 5.903227 3.287069 3.307221 3.256509 2.928657 2.223130 2.242239 3.975206 1.106629 3.481283 4.507486 2.903336 4.383328 3.631806 5.097050 2.508797 2.368217 4.972008 4.311295 1.787961 0.000000 5.611722 7.593838 8.728922 8.415048 7.572241 3.629270 5.252535 3.257217 3.414300 2.213883 3.355839 2.237460 2.667632 1.104848 4.658273 4.740405 4.057434 4.571732 5.447380 2.724125 4.414029 2.977191 2.414672 2.323821 3.649847 0.000000 7.235599 9.215886 10.269925 10.122064 9.055377 4.669064 6.493327 3.218445 2.885805 2.212644 4.007026 2.230512 3.479375 1.104659 4.453392 4.338949 2.821708 5.817619 6.800038 2.525018 4.935032 2.392998 3.005121 3.641434 4.354023 1.778641 0.000000 7.642705 9.326671 9.766719 10.725640 8.803964 4.159489 6.141698 2.190045 2.968177 4.208353 3.553971 2.862961 4.644861 4.120931 1.106040 3.686319 2.985217 5.334716 6.206865 5.123793 3.773448 2.569188 3.420141 5.391618 5.318208 5.028106 4.453595 0.000000 6.146394 7.772200 8.062230 9.236390 7.319159 2.887673 4.877110 2.174738 3.606481 4.452156 2.850377 2.855616 4.306638 4.308480 1.105757 4.275503 4.249342 3.916775 4.581595 5.521011 3.067718 3.008528 2.838207 4.856585 5.019109 4.920412 4.983247 1.786420 0.000000 7.144703 8.425002 8.890844 9.867638 7.651214 3.594046 5.009488 2.198786 2.967992 4.219050 2.852565 3.563171 4.151807 4.647573 1.107324 3.019620 3.652930 4.491477 5.521243 5.129474 2.548661 3.793726 3.968922 5.019312 4.539662 5.451724 5.267105 1.790390 1.785373 0.000000 7.303898 8.178780 9.242094 9.308396 7.173489 4.073298 4.428914 2.940539 2.239027 2.857160 2.658688 4.267079 2.640385 4.236763 3.630877 1.102994 3.489315 4.654335 6.139864 3.210175 2.153823 4.958933 4.901804 3.715700 2.245223 4.905902 4.889329 4.287613 4.453653 3.238511 0.000000 8.401768 9.488904 10.337930 10.740844 8.530107 4.842457 5.739948 2.945061 2.197144 3.567222 3.483160 4.327711 3.896570 4.632382 3.033478 1.106604 2.747474 5.673239 7.038752 4.001326 3.066187 4.644057 5.133616 4.993185 3.856463 5.559150 5.038216 3.301978 4.060392 2.503973 1.782472 0.000000 8.711411 9.779103 10.897268 10.837039 8.857197 5.399102 6.090803 3.591294 2.190124 2.965084 3.926697 4.635365 3.580732 4.315954 4.302922 1.106613 2.676644 6.188502 7.655572 2.891510 3.742148 5.063381 5.540752 4.620890 3.331413 5.162152 4.575476 4.554424 5.327394 4.060087 1.779261 1.781854 0.000000 9.068417 10.664439 11.457866 11.896091 10.012589 5.501137 7.155221 2.984857 2.194601 3.569260 4.333391 3.600406 4.638517 3.926903 3.078914 2.681532 1.106495 6.673862 7.866443 3.989913 4.521155 3.346128 4.630336 5.551401 5.069432 5.029277 3.831285 2.578211 4.122889 3.296068 3.738841 2.473953 2.940732 0.000000 8.429778 10.289661 11.158227 11.409990 9.883008 5.175146 7.092572 2.834926 2.228137 2.897603 4.214759 2.611317 4.237348 2.633172 3.469372 3.483768 1.101952 6.437523 7.521482 3.323139 4.812468 2.218571 3.685679 4.882499 4.939274 3.701249 2.227181 3.043578 4.293107 4.136635 4.401917 3.754383 3.730123 1.781767 0.000000 9.217114 10.793470 11.835287 11.846659 10.180372 5.893402 7.342664 3.569501 2.192352 2.901789 4.619254 3.874866 4.291861 3.449547 4.310695 2.746844 1.106849 7.009280 8.302625 2.834745 4.951076 3.838097 4.969195 5.110530 4.619063 4.468379 3.119625 4.063940 5.324911 4.592204 3.755922 3.143557 2.467932 1.783083 1.783985 0.000000 2.459400 2.976838 2.986147 4.573921 2.857373 3.245534 2.689250 5.652675 6.917170 6.717392 4.498766 5.991830 5.412900 6.737189 5.795196 7.254385 8.253059 2.189891 1.104748 7.615357 4.532615 6.809304 5.216444 5.153110 5.742321 6.498902 7.805258 6.800656 5.104582 5.918096 6.615322 7.505587 8.238110 8.552236 8.378017 9.087976 0.000000 2.426089 4.186742 4.259003 5.624303 4.395357 2.489968 3.361094 4.740008 6.167962 5.966520 3.946096 4.717215 4.949250 5.623168 4.895112 6.854307 7.318956 2.146937 1.103735 6.955181 4.351809 5.411217 3.787530 4.651596 5.601009 5.383867 6.611046 5.763687 4.089775 5.329323 6.459348 7.116018 7.860225 7.652829 7.239714 8.228690 1.797028 0.000000 4.281800 4.611147 5.820831 5.736940 3.580986 2.705291 1.018705 4.189501 4.672346 4.309036 2.635287 5.011715 2.789156 5.114364 4.939007 4.539626 6.218372 2.090747 3.395892 4.895578 2.319968 6.054824 4.854427 2.893273 2.486160 5.069744 6.175875 6.003507 4.988155 4.803165 3.622670 5.097816 5.277487 6.671443 6.701242 6.726292 3.690264 4.214590 0.000000 3.286959 2.977755 4.121913 4.239174 1.860764 3.328312 1.032862 5.461998 6.235731 5.827142 3.933292 6.082699 4.290730 6.347215 6.014158 6.224691 7.755542 2.103320 2.603800 6.473573 3.723695 7.103758 5.631013 4.075658 4.165231 6.111633 7.446743 7.109344 5.758454 5.928908 5.334897 6.684716 7.020266 8.179175 8.119969 8.354510 2.517189 3.659732 1.766825 0.000000 4.198130 2.376894 1.003758 3.056170 2.998692 6.794748 5.412784 9.270948 10.402052 9.984180 7.963384 9.539763 8.535473 10.058151 9.487093 10.593909 11.817713 5.569329 4.502868 10.722816 7.901584 10.401586 8.709446 8.059383 8.629811 9.598560 11.130655 10.505319 8.799547 9.517335 9.784175 10.911194 11.482730 12.176657 11.966259 12.565486 3.710582 5.147801 6.317838 4.563004 0.000000 0.8209126 0.1179044 0.1166781 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= 237 237 237 237 237 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 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= 13861 NPrTT= 67624 LenC2= 11689 LenP2D= 36332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.15D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 239 239 239 240 240 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1599.47743670197 -1599.03365327766 0.443783424314 -1599.81825549329 -0.784602215634 -1597.23990996483 2.578345528459 -1600.14767446012 -2.907764495292 -1600.24690474007 -0.099230279951 -1600.29760072575 -0.050695985676 -1600.30319684881 -0.005596123059 -1600.30424536344 -0.001048514632 -1600.30432920723 -0.000083843792 -1600.30434019380 -0.000010986571 -1600.30437348260 -0.000033288798 -1600.30437418739 -0.000000704787 -1600.30437404269 0.000000144697 -1600.30437433821 -0.000000295516 -1600.30437440205 -0.000000063844 -1600.30437440305 -0.000000001002 -1600.30437440344 -0.000000000382 -1600.30437440354 -0.000000000106 -1600.30437440350 0.000000000038 -1600.30437440 20 1.596613536255e+03 -7.477984022054e+03 2.426019984108e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.63234381e+00 -6.92838733e-01 1.10259718e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 8 8 8 7 7 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 -0.058872467 0.007088973 0.070475638 -0.037051056 0.004989956 0.048026863 0.040180785 0.032328652 0.064438920 0.086642500 -0.143355821 -0.016338420 -0.019995759 0.105978425 -0.139978846 -0.014555324 0.005903868 -0.007146913 0.004194788 -0.015788671 0.009009242 -0.000935301 -0.000028770 -0.020897518 -0.003430005 0.000073175 0.005260529 0.001913739 0.007662570 0.014102975 0.002677342 0.014640909 -0.010098999 0.004433941 -0.000960736 -0.003304627 -0.011500655 -0.002280969 0.014732179 -0.003692786 0.006737587 0.004926298 0.001339278 -0.001489782 -0.000940550 0.001095629 0.000862102 -0.000622391 0.002922431 0.000051048 -0.000840303 0.019590037 0.007332324 -0.006980647 -0.004461910 -0.017711783 -0.025825190 -0.004223864 0.000973044 0.006904287 -0.003300222 -0.010921955 -0.001005095 -0.004710015 -0.001141949 -0.005772198 0.005236407 -0.005251696 -0.001740055 0.004182088 0.003120803 -0.001034519 -0.001099226 -0.004236509 0.006475232 0.003926769 0.001492533 0.004867944 -0.004215858 0.005172786 0.002407663 -0.005010779 0.003387606 -0.003830636 0.005720820 0.000209802 -0.003722463 -0.001909702 -0.008575939 -0.000342178 0.007056521 -0.003724300 0.002675779 -0.003575571 -0.002732441 -0.005130415 -0.005292778 0.001537517 0.003744658 -0.003402881 -0.004269550 -0.004390428 0.003877300 0.006328262 -0.002138931 -0.004327267 -0.000809753 0.005238274 0.005886676 -0.004821383 -0.000880574 -0.003630407 0.002440508 -0.001150683 -0.003971166 0.002442509 0.000497627 0.002743900 -0.000331851 -0.000785371 -0.000455951 0.007678898 0.001113842 0.143355821 0.026037111 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1600.41363574905 -1600.41364432891 -0.000008579867 -1600.41350304204 0.000141286870 -1600.41363661827 -0.000133576230 -1600.41364342055 -0.000006802277 -1600.41365000527 -0.000006584718 -1600.41365031732 -0.000000312048 -1600.41365032600 -0.000000008684 -1600.41365032760 -0.000000001599 -1600.41365032794 -0.000000000345 -1600.41365032792 0.000000000020 -1600.41365032792 0.000000000006 -1600.41365032799 -0.000000000074 -1600.41365033 13 1.594278840907e+03 -7.384870996014e+03 2.381495166921e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.319772 -88.132294 -18.817506 -18.811229 -18.806347 -14.028500 -13.993865 -9.993043 -9.958831 -9.932529 -9.908737 -9.904228 -9.900536 -9.899300 -9.884988 -9.883892 -9.879802 -9.877426 -9.877142 -7.910194 -7.730544 -5.930286 -5.929252 -5.926329 -5.755696 -5.749955 -5.738382 -1.013410 -0.931642 -0.917856 -0.890736 -0.815200 -0.784889 -0.743799 -0.686972 -0.679980 -0.672248 -0.653950 -0.617440 -0.606970 -0.592339 -0.565997 -0.550337 -0.532355 -0.504190 -0.487581 -0.485837 -0.459262 -0.455383 -0.449505 -0.434275 -0.426745 -0.419505 -0.404500 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15.955880 15.957039 18.407583 18.396264 17.470060 17.475905 17.478781 17.455323 17.462423 17.478238 2.615313 2.781139 2.864495 1.858382 1.707751 1.592628 1.817069 1.460771 1.420376 1.587928 2.410207 2.141477 1.448962 1.717293 1.378924 1.552048 1.532600 1.384966 1.899835 1.697858 1.417469 1.186088 1.722382 2.523369 1.147572 1.090166 1.282338 1.367114 1.077598 1.473858 2.095859 1.363819 1.040334 1.180723 1.065852 1.040702 1.177838 1.128722 1.177555 1.455303 2.173223 1.334883 2.304410 1.260799 1.767621 1.998805 1.981147 1.558618 1.349341 2.486140 1.403460 1.346619 1.907903 1.727417 1.899747 2.826613 3.257998 2.405152 2.867537 2.593202 2.267284 1.490645 1.336091 1.072809 1.099668 1.204896 1.225735 1.241683 1.268273 1.299316 1.215983 1.336201 1.255263 1.215388 1.273806 1.203250 1.235771 1.278690 1.258308 1.167336 1.210479 1.320829 1.244825 1.269119 1.268816 1.345419 1.209588 1.336466 1.405204 1.361283 1.313573 1.297058 1.537301 1.335425 1.542773 1.575151 1.430809 1.551448 1.460548 1.489746 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57.410454 57.403388 57.402887 57.391478 57.392253 57.380964 57.388665 80.071676 80.068804 105.861399 105.855890 105.854801 495.031492 495.133021 1.594278840907D+03 PT17183.700S 2017-06-28T01:18:19.000+02:00 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 S S O O O N N 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 0.150004 0.958573 -0.574707 -0.491931 -0.498430 -0.032160 -0.641027 0.332315 0.372277 -0.221594 -0.280863 -0.573840 -0.531784 -0.499470 -0.844063 -0.806228 -0.806540 0.247819 -0.816881 0.252018 0.215608 0.228444 0.255646 0.231860 0.223174 0.216226 0.234716 0.221905 0.235088 0.206056 0.228113 0.220275 0.219503 0.214380 0.244014 0.214636 0.282122 0.340094 0.341463 0.322601 0.410586 0.00000 -14.02850 -13.99386 -9.99304 -9.95883 -9.93253 -9.90874 -9.90423 -9.90054 -9.89930 -9.88499 -9.88389 -9.87980 -9.87743 -9.87714 -7.91019 -7.73054 -5.93029 -5.92925 -5.92633 -5.75570 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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 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20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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 0.74120 1.22710 0.98056 1.00647 1.11165 0.88945 1.79346 1.79310 1.80358 0.21294 0.21327 0.21052 0.61472 0.60556 0.75974 0.59477 0.59749 0.72943 0.74121 1.22712 0.98003 1.00473 1.18768 0.59660 1.79621 1.79678 1.79378 0.21002 0.20964 0.20992 0.67608 0.68789 0.64988 0.46366 0.42595 0.37904 1.13269 0.85916 0.96903 0.96211 1.12273 1.18765 1.01480 0.40485 0.46865 0.43674 1.13292 0.85881 0.99058 1.01256 1.06071 1.19738 0.98241 0.41028 0.47093 0.35872 1.13283 0.85897 0.97617 1.01066 1.11758 0.91705 1.23311 0.45657 0.33500 0.51495 1.15975 0.83030 0.87949 0.76454 0.91066 1.04945 0.95512 -0.08078 0.30267 0.30955 1.15912 0.83126 0.82388 0.75825 1.02184 1.04324 1.07133 0.24673 0.31561 0.36426 1.17441 0.81383 0.71893 0.55602 0.83407 0.85781 0.86302 -0.05715 -0.06207 -0.02726 1.17443 0.81395 0.71960 0.50549 0.85616 0.84973 0.84334 -0.07306 -0.06660 0.02286 1.17439 0.81402 0.72302 0.60445 0.84883 0.85283 0.89251 0.09130 0.01372 0.18978 1.17439 0.81399 0.72575 0.63596 0.82960 0.89799 0.85234 0.01899 0.22710 0.11703 1.17429 0.81415 0.71809 0.65972 0.93950 0.85598 0.86010 0.26894 0.12104 0.15063 1.17433 0.81413 0.72274 0.65063 0.88308 0.91325 0.84645 0.14715 0.21387 0.14157 1.17432 0.81419 0.72240 0.63630 0.91808 0.87110 0.85819 0.23871 0.12698 0.12424 1.17421 0.81425 0.72175 0.73207 0.92460 0.91277 0.88307 0.24935 0.23543 0.18226 1.17424 0.81424 0.72192 0.72663 0.91847 0.87392 0.91676 0.24472 0.15484 0.24454 1.17424 0.81422 0.72194 0.72892 0.87534 0.92098 0.91386 0.17042 0.24059 0.23044 1.17446 0.81425 0.78005 0.26459 0.91678 0.80498 0.81278 -0.07824 0.07357 0.12725 1.17431 0.81410 0.71567 0.89242 0.87838 0.90215 0.87799 0.17031 0.24157 0.20379 0.51838 0.23889 0.51732 0.23355 0.51691 0.25736 0.51129 0.23394 0.51288 0.26176 0.51667 0.26825 0.51591 0.27885 0.51742 0.25156 0.51117 0.27032 0.50842 0.25680 0.51124 0.28268 0.51653 0.25816 0.51042 0.27260 0.51032 0.27483 0.51086 0.27738 0.51470 0.24656 0.51045 0.27811 0.49864 0.19356 0.49840 0.17668 0.49293 0.16411 0.46776 0.15001 0.47312 0.14644 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 S S O O O N N 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 0.114964 0.963788 -0.558408 -0.475317 -0.552879 -0.080746 -0.635517 0.328375 0.354113 -0.204858 -0.293137 -0.562440 -0.507208 -0.484496 -0.829754 -0.790279 -0.790946 0.309546 -0.870706 0.242732 0.249133 0.225733 0.254771 0.225366 0.215087 0.205234 0.231027 0.218511 0.234780 0.206080 0.225309 0.216976 0.214848 0.211766 0.238742 0.211445 0.307792 0.324924 0.342969 0.382237 0.380447 0.00000 -1.07201350e+00 -8.24738447e-01 -4.23739203e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7248 -2.0963 -1.0770 3.6026 -136.9002 -131.8458 -135.6481 -6.5468 -13.5847 -0.1020 -2.1022 2.9522 -0.8501 -6.5468 -13.5847 -0.1020 -150.5235 -21.4829 -76.7471 -46.3440 -64.5614 -95.6494 -77.4214 -9.5635 -21.4235 9.6794 -10073.6735 -1040.9169 -1070.6098 -357.9944 -880.8434 117.3067 29.5698 -491.9995 17.3364 -1884.9780 -2093.6128 -338.1203 65.1649 -143.4694 35.0094 0 -1600.4136503 4.148E-9 6.013E-5 -1.5629107,2.1949047,-0.631994,-4.8673743,-10.0999206,-0.0758202 C01 [X(C12H22N2O3S2)] -1.0720135 -0.8247384 -0.4237392 @ -0.000126268 0.000128131 -0.000047749 -0.000199009 -0.000409399 -0.000093370 0.000037930 -0.000009284 0.000019690 0.000109175 0.000009871 0.000130568 0.000113569 0.000274844 0.000029913 -0.000119400 0.000072713 0.000031551 -0.000027958 -0.000023753 -0.000012324 0.000005282 0.000010552 -0.000002259 -0.000014570 -0.000013158 -0.000002643 -0.000000390 0.000012065 -0.000011805 0.000081320 -0.000023138 -0.000065054 -0.000001829 -0.000004338 -0.000011136 -0.000002768 0.000033608 0.000053006 0.000021077 0.000002160 0.000001007 0.000000117 -0.000010932 0.000004558 -0.000010596 0.000007278 0.000004805 -0.000003108 -0.000001700 0.000000798 0.000067586 -0.000005369 0.000007976 0.000057120 -0.000088077 -0.000051718 0.000005523 0.000013879 0.000001935 -0.000034729 -0.000016649 0.000020881 0.000000115 -0.000003297 -0.000010083 -0.000008655 -0.000008271 -0.000000592 0.000002167 0.000006756 -0.000013149 0.000002464 0.000025667 -0.000013822 0.000005308 0.000002191 -0.000011165 0.000013655 -0.000006639 -0.000003680 0.000003462 -0.000008254 -0.000000242 -0.000007027 -0.000015405 -0.000006518 -0.000001402 -0.000004689 0.000002899 -0.000009817 0.000010626 0.000006916 -0.000004862 0.000002989 0.000015950 0.000001598 0.000012986 0.000005470 0.000004328 -0.000003886 0.000006088 0.000000054 -0.000009069 -0.000001899 -0.000000115 0.000007253 -0.000004863 -0.000003651 0.000008462 0.000023043 0.000011791 0.000001088 -0.000002982 0.000002640 -0.000000106 0.000029959 0.000070041 0.000009155 0.000018126 -0.000040167 0.000013139 -0.000048086 284.2699999999998 AuxInfo=1/0/N:16,17,15,14,12,13,19,10,11,18,9,8,7,6,1;3,4,5,2/E:(1,2);(2,3)/CRV:10.3,14.2,15.1;2.1,3.1,4.3/rA:41S1S3OO1O1N2NCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;;s8;s9;s6s8;s8;s10s11;s10s12;s8;s9;s9;s6s7;s1s18;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s19;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000099721 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C12H22N2O3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.2699999999998 0 1 AuxInfo=1/0/N:16,17,15,14,12,13,19,10,11,18,9,8,7,6,1;3,4,5,2/E:(1,2);(2,3)/CRV:10.3,14.2,15.1;2.1,3.1,4.3/rA:41S1S3OO1O1N2NCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;;s8;s9;s6s8;s8;s10s11;s10s12;s8;s9;s9;s6s7;s1s18;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s19;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24969.inp" -scrdir="/scratch/" chk=000099721-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 000099721 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 32 32 16 16 16 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000485 0.000138 0.111897 0.026188 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.357417e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1808.6834155054 250 568 250 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.2699999999998 AuxInfo=1/0/N:16,17,15,14,12,13,19,10,11,18,9,8,7,6,1;3,4,5,2/E:(1,2);(2,3)/CRV:10.3,14.2,15.1;2.1,3.1,4.3/rA:41S1S3OO1O1N2NCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;;s8;s9;s6s8;s8;s10s11;s10s12;s8;s9;s9;s6s7;s1s18;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s19;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.482674 0.000000 3.257555 1.868638 0.000000 3.532030 1.612728 2.854552 0.000000 3.346705 1.635349 2.797767 2.782934 0.000000 3.659400 5.264466 6.011549 6.588772 4.908518 0.000000 3.421349 3.778301 4.864869 5.051534 2.867750 2.422914 0.000000 6.098698 7.743218 8.514819 9.009297 7.227018 2.524511 4.438549 0.000000 7.213942 8.707142 9.687982 9.849199 8.067141 3.769862 5.211290 1.586340 0.000000 6.507148 8.049922 9.236667 9.009217 7.565955 3.586250 4.852889 2.293819 1.573007 0.000000 4.958839 6.340168 7.254268 7.584468 5.728152 1.473157 2.902059 1.571855 2.441261 2.463351 0.000000 5.898805 7.906377 8.683032 9.062944 7.701834 2.879425 5.107762 1.563708 2.452568 2.441970 2.511561 0.000000 5.286224 6.593040 7.834239 7.576580 6.028358 2.571078 3.341038 2.472196 2.448881 1.557456 1.588272 2.933563 0.000000 6.231454 8.153812 9.212358 9.104271 7.959843 3.603224 5.395615 2.470927 2.445497 1.557082 2.990229 1.569697 2.501397 0.000000 6.725465 8.291540 8.770827 9.701731 7.715566 3.175334 5.053723 1.530370 2.673022 3.775465 2.588714 2.596728 3.869793 3.862969 0.000000 7.868082 8.983795 9.993784 10.136194 8.082061 4.433061 5.262058 2.647560 1.549860 2.620392 2.973473 3.897600 2.991427 3.884362 3.286248 0.000000 8.496948 10.149931 11.069572 11.290364 9.576612 5.069526 6.725995 2.624034 1.548347 2.616914 3.880679 2.986732 3.882438 2.962133 3.255935 2.486718 0.000000 2.840561 4.035208 4.838404 5.417833 3.598026 1.317589 1.383746 3.748411 4.850515 4.547197 2.416669 4.173096 3.225636 4.722065 4.289206 5.254380 6.252219 0.000000 1.888810 3.278957 3.660600 4.758780 3.334504 2.413199 2.452731 4.901251 6.174205 5.852268 3.789322 5.055488 4.618666 5.742905 5.230680 6.692545 7.476689 1.512626 0.000000 7.260759 8.684569 10.002818 9.512327 8.173052 4.588397 5.555384 3.348132 2.275753 1.104281 3.450583 3.442950 2.239662 2.248603 4.775239 2.959818 2.976128 5.429910 6.760038 0.000000 5.433944 6.437771 7.299402 7.738311 5.566198 2.122940 2.739094 2.194651 2.805362 3.160518 1.113913 3.481801 2.224382 3.980153 2.740490 2.737734 4.264668 2.645559 4.066123 4.008904 0.000000 6.780250 8.870645 9.528952 10.052841 8.705451 3.826662 6.131686 2.210855 2.927023 3.224365 3.483397 1.104907 3.971589 2.231010 2.740499 4.391029 2.897375 5.136359 5.900127 4.107583 4.341733 0.000000 4.999468 7.141469 7.815177 8.310770 7.102936 2.386846 4.735761 2.196064 3.395641 3.191024 2.631519 1.102171 3.231709 2.237793 2.992652 4.721451 4.078158 3.608610 4.233355 4.207620 3.656007 1.783757 0.000000 4.561835 5.975421 7.316227 6.830092 5.632483 2.609687 3.245592 3.210903 3.401959 2.214385 2.237174 3.226864 1.104793 2.635371 4.612222 4.088797 4.717549 3.061921 4.267247 2.746129 3.008757 4.307362 3.237295 0.000000 5.763135 6.681006 8.027481 7.595725 5.903227 3.287069 3.307222 3.256509 2.928657 2.223130 2.242239 3.975206 1.106629 3.481283 4.507486 2.903336 4.383327 3.631806 5.097050 2.508797 2.368217 4.972009 4.311294 1.787960 0.000000 5.611722 7.593837 8.728922 8.415048 7.572241 3.629269 5.252535 3.257217 3.414300 2.213883 3.355838 2.237460 2.667632 1.104848 4.658273 4.740405 4.057434 4.571732 5.447380 2.724125 4.414029 2.977192 2.414672 2.323821 3.649846 0.000000 7.235599 9.215885 10.269926 10.122063 9.055376 4.669064 6.493327 3.218444 2.885804 2.212643 4.007025 2.230512 3.479375 1.104659 4.453392 4.338949 2.821708 5.817619 6.800038 2.525017 4.935031 2.392998 3.005121 3.641433 4.354022 1.778641 0.000000 7.642705 9.326671 9.766719 10.725640 8.803965 4.159488 6.141698 2.190045 2.968177 4.208352 3.553970 2.862961 4.644860 4.120931 1.106040 3.686318 2.985217 5.334716 6.206865 5.123792 3.773447 2.569188 3.420141 5.391617 5.318208 5.028106 4.453595 0.000000 6.146394 7.772200 8.062231 9.236389 7.319159 2.887672 4.877110 2.174738 3.606481 4.452156 2.850377 2.855615 4.306637 4.308479 1.105756 4.275502 4.249341 3.916774 4.581595 5.521011 3.067717 3.008528 2.838206 4.856584 5.019108 4.920412 4.983246 1.786420 0.000000 7.144704 8.425002 8.890845 9.867638 7.651214 3.594047 5.009489 2.198786 2.967992 4.219050 2.852566 3.563171 4.151807 4.647573 1.107324 3.019620 3.652930 4.491477 5.521244 5.129475 2.548661 3.793726 3.968922 5.019312 4.539662 5.451724 5.267104 1.790389 1.785373 0.000000 7.303899 8.178779 9.242094 9.308395 7.173489 4.073298 4.428914 2.940539 2.239028 2.857160 2.658689 4.267080 2.640385 4.236763 3.630877 1.102994 3.489315 4.654335 6.139864 3.210175 2.153823 4.958934 4.901804 3.715700 2.245224 4.905903 4.889329 4.287613 4.453653 3.238512 0.000000 8.401768 9.488903 10.337930 10.740843 8.530106 4.842457 5.739948 2.945060 2.197144 3.567222 3.483160 4.327711 3.896570 4.632382 3.033478 1.106604 2.747474 5.673239 7.038752 4.001326 3.066186 4.644058 5.133616 4.993185 3.856464 5.559151 5.038216 3.301977 4.060392 2.503973 1.782472 0.000000 8.711412 9.779103 10.897268 10.837039 8.857197 5.399102 6.090803 3.591294 2.190124 2.965084 3.926697 4.635366 3.580733 4.315954 4.302921 1.106613 2.676644 6.188502 7.655572 2.891510 3.742148 5.063381 5.540752 4.620890 3.331414 5.162152 4.575476 4.554423 5.327393 4.060087 1.779262 1.781855 0.000000 9.068417 10.664438 11.457866 11.896091 10.012589 5.501136 7.155222 2.984857 2.194601 3.569259 4.333391 3.600406 4.638517 3.926903 3.078914 2.681532 1.106495 6.673861 7.866443 3.989913 4.521154 3.346129 4.630337 5.551400 5.069432 5.029277 3.831285 2.578211 4.122889 3.296068 3.738842 2.473953 2.940731 0.000000 8.429778 10.289661 11.158228 11.409990 9.883008 5.175146 7.092572 2.834926 2.228137 2.897603 4.214759 2.611317 4.237348 2.633172 3.469372 3.483768 1.101951 6.437523 7.521483 3.323139 4.812467 2.218572 3.685679 4.882498 4.939274 3.701250 2.227181 3.043578 4.293107 4.136635 4.401918 3.754383 3.730123 1.781766 0.000000 9.217114 10.793469 11.835287 11.846658 10.180372 5.893401 7.342664 3.569501 2.192352 2.901789 4.619254 3.874866 4.291861 3.449547 4.310695 2.746845 1.106849 7.009280 8.302625 2.834745 4.951076 3.838098 4.969195 5.110529 4.619062 4.468379 3.119624 4.063940 5.324911 4.592204 3.755923 3.143557 2.467932 1.783083 1.783985 0.000000 2.459401 2.976838 2.986148 4.573921 2.857374 3.245534 2.689250 5.652675 6.917170 6.717392 4.498766 5.991829 5.412900 6.737188 5.795196 7.254384 8.253059 2.189891 1.104748 7.615357 4.532615 6.809303 5.216443 5.153110 5.742322 6.498902 7.805258 6.800656 5.104582 5.918096 6.615322 7.505587 8.238110 8.552236 8.378017 9.087976 0.000000 2.426088 4.186741 4.259003 5.624302 4.395357 2.489968 3.361095 4.740008 6.167962 5.966520 3.946096 4.717215 4.949249 5.623168 4.895112 6.854307 7.318955 2.146937 1.103735 6.955180 4.351810 5.411218 3.787530 4.651596 5.601009 5.383867 6.611046 5.763687 4.089776 5.329323 6.459349 7.116018 7.860225 7.652830 7.239715 8.228690 1.797028 0.000000 4.281799 4.611146 5.820831 5.736939 3.580985 2.705291 1.018704 4.189501 4.672346 4.309036 2.635287 5.011714 2.789156 5.114363 4.939006 4.539626 6.218371 2.090746 3.395891 4.895578 2.319969 6.054824 4.854426 2.893273 2.486160 5.069744 6.175874 6.003507 4.988154 4.803166 3.622670 5.097816 5.277488 6.671443 6.701242 6.726292 3.690264 4.214589 0.000000 3.286959 2.977754 4.121913 4.239174 1.860764 3.328312 1.032862 5.461998 6.235731 5.827143 3.933293 6.082699 4.290730 6.347214 6.014158 6.224691 7.755542 2.103320 2.603800 6.473572 3.723696 7.103758 5.631013 4.075658 4.165232 6.111633 7.446742 7.109344 5.758454 5.928908 5.334897 6.684716 7.020266 8.179175 8.119969 8.354510 2.517189 3.659732 1.766825 0.000000 4.198130 2.376894 1.003757 3.056170 2.998692 6.794749 5.412784 9.270948 10.402052 9.984180 7.963385 9.539762 8.535473 10.058150 9.487093 10.593909 11.817713 5.569330 4.502868 10.722816 7.901585 10.401586 8.709445 8.059384 8.629812 9.598560 11.130655 10.505319 8.799547 9.517335 9.784175 10.911194 11.482731 12.176657 11.966259 12.565486 3.710583 5.147801 6.317837 4.563004 0.000000 C12H22N2O3S2 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 0 284.2699999999998 AuxInfo=1/0/N:16,17,15,14,12,13,19,10,11,18,9,8,7,6,1;3,4,5,2/E:(1,2);(2,3)/CRV:10.3,14.2,15.1;2.1,3.1,4.3/rA:41S1S3OO1O1N2NCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;;s8;s9;s6s8;s8;s10s11;s10s12;s8;s9;s9;s6s7;s1s18;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s19;s19;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8209127 0.1179044 0.1166781 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= 13861 NPrTT= 67624 LenC2= 11689 LenP2D= 36332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.15D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 240 240 240 240 240 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1599.55849730728 -1599.68629183211 -0.127794524831 -1596.34267215945 3.343619672664 -1598.88925371555 -2.546581556103 -1599.88878391166 -0.999530196107 -1599.67078961582 0.217994295831 -1599.52994319811 0.140846417713 -1599.52996177804 -0.000018579931 -1598.32163048852 1.208331289519 -1599.37483774278 -1.053207254258 -1589.04940566960 10.325432073185 -1599.65484610917 -10.605440439577 -1599.95293727381 -0.298091164634 -1600.24668492528 -0.293747651468 -1600.30591583909 -0.059230913811 -1600.38229025795 -0.076374418861 -1600.40448672658 -0.022196468633 -1600.40657978477 -0.002093058190 -1600.41293059824 -0.006350813468 -1600.41352305550 -0.000592457257 -1600.41354113447 -0.000018078971 -1600.41359982887 -0.000058694404 -1600.41360295256 -0.000003123688 -1600.41360334395 -0.000000391393 -1600.41360334949 -0.000000005540 -1600.41360335311 -0.000000003617 -1600.41360335363 -0.000000000522 -1600.41360335369 -0.000000000060 -1600.41360335370 -0.000000000007 -1600.41360335 29 1.594279114321e+03 -7.384871221697e+03 2.381495088517e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327048. IVT= 209548 IEndB= 209548 NGot= 939524096 MDV= 447103549 LenX= 447103549 LenY= 447040608 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500129590. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 2.24D+04 1.40D+02. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 7.29D+03 7.74D+00. 123 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 2.86D+01 6.59D-01. 123 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 3.05D-02 2.20D-02. 73 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 8.01D-06 2.26D-04. 9 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 5.81D-10 2.72D-06. 3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 1.41D-13 5.33D-08. 1 vectors produced by pass 7 Test12= 1.38D-14 1.00D-09 XBig12= 1.56D-16 1.06D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 578 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 440.779 0.740 178.631 -15.513 1.302 165.367 1838.669 -31.565 481.479 -258.331 31.120 384.258 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3921S 2017-06-28T01:34:48.000+02:00 -88.31976 -88.13229 -18.81751 -18.81123 -18.80634 -14.02851 -13.99389 -9.99306 -9.95884 -9.93252 -9.90873 -9.90422 -9.90053 -9.89929 -9.88500 -9.88389 -9.87979 -9.87743 -9.87715 -7.91018 -7.73054 -5.93028 -5.92924 -5.92632 -5.75569 -5.74996 -5.73838 -1.01341 -0.93164 -0.91786 -0.89074 -0.81521 -0.78489 -0.74380 -0.68697 -0.67998 -0.67226 -0.65395 -0.61744 -0.60697 -0.59234 -0.56600 -0.55034 -0.53236 -0.50419 -0.48758 -0.48584 -0.45926 -0.45538 -0.44950 -0.43427 -0.42675 -0.41950 -0.40450 -0.39470 -0.38712 -0.38206 -0.37247 -0.36853 -0.36124 -0.35358 -0.34695 -0.33985 -0.33699 -0.32858 -0.32284 -0.30824 -0.30088 -0.29802 -0.29423 -0.28859 -0.28341 -0.28218 -0.27839 -0.27552 -0.27202 -0.26584 -0.25545 -0.24532 -0.23548 -0.21464 -0.20737 -0.19272 -0.11556 -0.05687 -0.05572 -0.01212 0.02252 0.03658 0.04279 0.06688 0.08500 0.08685 0.10446 0.11093 0.11557 0.11855 0.12183 0.12599 0.12872 0.13417 0.13821 0.13896 0.14369 0.15524 0.15649 0.15827 0.16350 0.17241 0.17484 0.18148 0.18507 0.19220 0.20410 0.20719 0.21081 0.22784 0.23155 0.23785 0.23819 0.24613 0.26275 0.26494 0.27103 0.27831 0.28484 0.29642 0.30306 0.30560 0.31367 0.31746 0.32156 0.33839 0.34617 0.35444 0.36654 0.37484 0.38055 0.39869 0.40306 0.40543 0.41140 0.41245 0.41666 0.42636 0.43399 0.44769 0.45661 0.46892 0.47066 0.47705 0.48004 0.49189 0.49651 0.51139 0.52127 0.53327 0.53808 0.54556 0.54786 0.55466 0.56951 0.57472 0.59377 0.60886 0.61052 0.61584 0.62326 0.64069 0.65697 0.67144 0.69341 0.69949 0.71221 0.71498 0.73919 0.76173 0.76399 0.78392 0.78960 0.83320 0.84738 0.85697 0.86713 0.88796 0.90180 0.91761 0.92187 0.96087 0.97504 0.98222 0.98859 1.02483 1.03196 1.04070 1.06002 1.07593 1.08013 1.10365 1.11030 1.11670 1.14700 1.16045 1.16912 1.17286 1.17791 1.18727 1.20540 1.23405 1.24129 1.25623 1.26884 1.29131 1.29687 1.33109 1.34432 1.37518 1.39430 1.42442 1.46095 1.50316 1.51422 1.59447 4.97387 5.01004 5.02800 5.10075 5.11447 5.16132 7.09566 7.31696 22.41137 22.46783 22.59623 22.59743 22.62042 22.63828 22.66124 22.66517 22.68949 22.69398 22.70833 22.72778 31.47049 31.56750 41.33106 41.37151 41.41598 191.28599 191.54223 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 S S O O O N N 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 0.114936 0.964039 -0.558455 -0.475354 -0.552953 -0.080631 -0.635462 0.327895 0.354721 -0.205121 -0.292877 -0.562606 -0.506975 -0.484367 -0.829625 -0.790206 -0.791082 0.309171 -0.870699 0.242704 0.249119 0.225734 0.254865 0.225366 0.215005 0.205234 0.230957 0.218501 0.234792 0.206085 0.225280 0.216955 0.214839 0.211755 0.238707 0.211409 0.307770 0.324937 0.342963 0.382221 0.380454 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 S S O O O N N C C C C C C C C C C C C 0.114936 0.964039 -0.178001 -0.475354 -0.552953 -0.080631 0.089721 0.327895 0.354721 0.037583 -0.043758 -0.082007 -0.066604 -0.048176 -0.170247 -0.133132 -0.129210 0.309171 -0.237992 0.00000 -1.07857837e+00 5.96686672e-01 7.00038539e-01 4.40779077e+02 7.40108191e-01 1.78631485e+02 -1.55127711e+01 1.30204821e+00 1.65367114e+02 -21.5573 -12.1743 -5.7873 -0.0018 0.0008 0.0010 7.7414 17.4537 38.9758 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.3793 -1.9481 38.7094 43.5594 76.9251 97.2280 100.0448 118.9895 140.3087 150.0258 171.9762 179.1307 190.5586 200.4680 210.1507 222.9379 235.1862 239.8595 254.7594 271.4113 290.4876 299.1430 320.3470 326.4900 348.3970 384.8420 398.9391 413.7596 434.6908 484.5426 500.1239 505.9041 514.4059 562.3236 570.3825 587.9040 624.9894 643.7846 711.3825 734.3441 755.0859 774.4331 805.7170 811.7828 828.6165 857.9480 881.6291 886.5474 914.0215 930.9890 935.2216 936.8103 939.5547 950.4059 971.4314 988.3219 1002.5677 1026.4196 1035.2018 1045.5555 1079.5504 1095.5225 1104.9988 1137.4534 1147.7729 1158.7108 1170.5341 1195.7323 1199.9601 1219.7885 1225.9980 1236.3964 1244.6109 1252.8074 1263.8474 1288.0412 1293.2670 1308.9077 1350.0748 1362.4223 1377.1897 1380.0814 1397.5336 1400.4242 1457.1189 1460.7695 1468.0360 1471.9479 1475.5057 1482.6159 1484.6696 1492.2040 1498.4086 1594.0186 1646.4823 2913.8171 2965.2065 2973.7337 2978.1494 2988.8839 3001.6281 3013.7329 3015.8707 3042.1964 3051.7165 3053.2414 3055.6098 3058.8460 3059.8275 3064.4037 3080.0383 3083.5323 3092.4636 3093.8355 3305.6203 3453.0701 3619.6263 6.4479 5.3892 5.7314 4.9377 3.8900 3.6593 5.2966 5.3131 1.4501 4.0735 1.7267 3.8242 2.1515 1.1555 1.2283 3.3419 2.7375 2.5809 3.8671 3.4657 5.9128 7.1551 2.3226 3.1329 2.2415 2.6070 12.3651 2.0053 2.4087 2.5319 1.5270 2.6369 11.1719 4.1632 3.3427 3.5141 4.4165 3.4466 5.7433 2.5274 1.2384 2.2682 1.6416 8.4034 2.2918 1.8352 2.4444 3.2047 2.2884 1.8361 6.4262 1.9875 1.4134 2.1008 2.6301 1.3987 2.3578 1.6839 1.1524 1.9539 1.2406 1.2972 1.2537 2.2077 2.1644 1.6703 1.8413 1.8974 1.8585 1.7983 1.8557 1.2515 1.6092 1.3103 1.9921 1.5673 1.5543 1.9118 1.5754 2.5527 1.2166 1.2408 1.1961 1.1997 1.0689 1.0613 1.0517 1.0667 1.0592 1.0525 1.0774 1.0686 1.0643 5.8500 1.1751 1.0822 1.0362 1.0373 1.0376 1.0624 1.0602 1.0652 1.0584 1.0886 1.0997 1.1020 1.0984 1.0995 1.0997 1.0984 1.0976 1.1007 1.1036 1.0964 1.0641 1.0660 1.0881 0.0007 0.0000 0.0051 0.0055 0.0136 0.0204 0.0312 0.0443 0.0168 0.0540 0.0301 0.0723 0.0460 0.0274 0.0320 0.0979 0.0892 0.0875 0.1479 0.1504 0.2940 0.3772 0.1404 0.1968 0.1603 0.2275 1.1595 0.2023 0.2682 0.3502 0.2250 0.3976 1.7418 0.7756 0.6407 0.7156 1.0164 0.8416 1.7125 0.8030 0.4160 0.8015 0.6279 3.2627 0.9271 0.7959 1.1194 1.4840 1.1264 0.9377 3.3116 1.0277 0.7351 1.1181 1.4624 0.8050 1.3963 1.0452 0.7276 1.2585 0.8518 0.9173 0.9019 1.6829 1.6799 1.3213 1.4864 1.5983 1.5767 1.5764 1.6434 1.1272 1.4687 1.2117 1.8748 1.5320 1.5317 1.9298 1.6918 2.7918 1.3596 1.3923 1.3764 1.3862 1.3371 1.3343 1.3354 1.3617 1.3587 1.3631 1.3992 1.4019 1.4079 8.7578 1.8769 5.4133 5.3679 5.4044 5.4224 5.5916 5.6280 5.7000 5.6718 5.9359 6.0341 6.0526 6.0425 6.0611 6.0660 6.0773 6.1350 6.1664 6.2184 6.1832 6.8506 7.4890 8.3996 1.6048 0.5081 0.0906 0.8114 1.1564 3.8750 0.7857 6.9167 9.9692 18.6094 82.7271 7.5235 19.0990 0.4667 1.4287 10.9301 11.8321 2.5334 3.2627 11.6675 2.5595 35.1547 3.3380 8.4966 5.8913 6.4162 24.2027 0.0914 2.8021 4.5785 33.5032 11.2572 242.7737 7.5325 48.7969 31.9610 20.4220 4.8749 7.3711 3.0732 183.4552 20.8884 2.3823 74.0389 1.6765 3.2312 3.9725 16.0256 1.2588 3.2179 74.2531 6.4418 3.5167 58.3497 24.9756 3.1950 5.6460 1.7922 58.9121 18.3391 6.4393 26.5984 53.5638 6.3057 32.5855 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