Gaussian 09 GINC-KIMIK2029 CBGUSER 000201000 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 317.1702609999998 0 1 AuxInfo=1/0/N:13,14,20,21,10,11,17,18,15,16,19,12,9,8,3,4,6,7,5,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1,20.4/rA:41SP4O1O1OOOO1NCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s2;s2;s1;s9;s9;s1;s10;s11;s12;s12;s15;s16;s5s17s18;s6;s7;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17542.inp" -scrdir="/scratch/" chk=000201000.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 000201000 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 31 16 16 16 16 16 16 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 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 1 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 2 2 5 6 7 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 20 20 20 21 21 21 3 4 9 12 5 6 7 8 19 20 21 10 11 13 22 23 14 24 25 15 16 26 27 28 29 30 31 17 32 18 33 19 34 19 35 36 37 38 39 40 41 1.4544 1.4508 1.7254 1.7296 1.6688 1.6265 1.6471 1.4653 1.3778 1.4537 1.4483 1.4883 1.4867 1.5279 1.1132 1.1191 1.5271 1.1154 1.1151 1.3983 1.4023 1.0954 1.099 1.1001 1.0935 1.1004 1.1043 1.3966 1.0965 1.3908 1.0985 1.4011 1.0964 1.4083 1.0879 1.0976 1.0985 1.1003 1.0999 1.0979 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 9 5 5 5 6 6 7 2 2 2 1 1 10 9 9 9 13 13 22 9 9 9 14 14 24 1 1 15 10 10 10 26 26 27 11 11 11 29 29 30 12 12 17 12 12 18 15 15 19 16 16 19 5 5 17 6 6 6 36 36 37 7 7 7 39 39 40 1 1 1 1 1 1 2 2 2 2 2 2 5 6 7 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 4 9 12 9 12 12 6 7 8 7 8 8 19 20 21 10 11 11 13 22 23 22 23 23 14 24 25 24 25 25 15 16 16 26 27 28 27 28 28 29 30 31 30 31 31 17 32 32 18 33 33 19 34 34 19 35 35 17 18 18 36 37 38 37 38 38 39 40 41 40 41 41 118.9252 110.6064 107.8958 105.952 110.0497 102.1286 98.5673 97.5824 119.2115 104.6679 116.4527 117.1017 121.0533 115.6729 115.147 115.6277 117.1415 115.9521 115.2024 108.2023 106.9954 109.9513 109.57 106.537 115.6118 107.3934 107.9408 109.9602 109.5972 105.8699 120.1854 119.4903 120.3095 111.022 112.0299 111.9155 106.8119 107.7553 107.0348 111.4963 111.5624 111.9906 107.9253 107.6432 105.943 120.673 120.2192 119.1065 120.3197 119.8437 119.8364 117.9956 119.7764 122.2102 118.3614 121.9395 119.6965 124.3446 113.2534 122.3306 111.3138 110.303 102.0339 111.9821 110.4936 110.291 102.9351 108.7109 113.0061 110.2999 110.3436 111.2382 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 12 12 3 3 4 4 9 9 6 7 8 5 7 8 5 6 8 2 2 2 2 2 2 2 2 1 1 1 11 11 11 1 1 1 10 10 10 9 9 9 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 1 1 16 16 1 1 15 15 12 12 32 32 12 12 33 33 15 15 34 34 16 16 35 35 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 5 5 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 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 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 9 9 9 9 9 9 12 12 12 12 12 12 5 5 5 6 6 6 7 7 7 19 19 20 20 20 21 21 21 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 10 11 10 11 10 11 15 16 15 16 15 16 19 19 19 20 20 20 21 21 21 17 18 36 37 38 39 40 41 13 22 23 13 22 23 14 24 25 14 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 17 32 17 32 18 33 18 33 19 34 19 34 19 35 19 35 5 18 5 18 5 17 5 17 96.86 -45.4519 -33.298 -175.6099 -148.5205 69.1676 -173.4775 5.1222 -42.2618 136.3379 69.9277 -111.4726 167.6743 -86.1618 40.7787 51.3169 -48.8997 -179.9118 144.435 -114.6011 16.0319 -31.991 151.0264 57.2782 -67.6651 175.1453 -156.38 86.6439 -37.3647 -66.2853 170.2285 55.7838 76.4819 -47.0043 -161.449 65.7968 -57.3558 -171.0984 -76.3938 160.4537 46.7111 -175.5566 65.1185 -55.1088 -53.0011 -172.326 67.4467 63.7695 -55.5554 -175.7827 -178.2858 60.9633 -57.5985 -56.4969 -177.2479 64.1903 59.4873 -61.2636 -179.8254 179.6746 0.0869 1.0865 -178.5012 -179.7807 0.0963 -1.1828 178.6942 -0.3544 -178.8567 179.2378 0.7355 0.5456 179.9513 -179.3315 0.0743 -177.0046 -0.2858 1.459 178.1778 177.2414 0.1898 -2.1781 -179.2297 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 75190 LenC2= 12513 LenP2D= 37840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 5.70D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00213 0.00320 0.00391 0.00459 0.00697 0.00903 0.01008 0.01118 0.01326 0.01809 0.01986 0.02050 0.02070 0.02090 0.02104 0.02122 0.02131 0.02151 0.02324 0.02483 0.02849 0.03855 0.04482 0.05252 0.05346 0.05388 0.05622 0.05771 0.05806 0.10077 0.10088 0.10165 0.10450 0.10578 0.10727 0.10757 0.10940 0.12066 0.12503 0.12919 0.13197 0.13592 0.13926 0.15521 0.15776 0.15799 0.15902 0.15951 0.15979 0.15997 0.15999 0.16000 0.16015 0.16016 0.16042 0.16060 0.16099 0.16115 0.16396 0.17481 0.18005 0.19173 0.20956 0.21613 0.21652 0.22022 0.22630 0.23319 0.23697 0.24420 0.24875 0.24973 0.25077 0.25139 0.25930 0.28112 0.29088 0.29950 0.30670 0.31818 0.32183 0.32197 0.32369 0.33372 0.33660 0.33708 0.33724 0.33787 0.33846 0.33865 0.33910 0.33931 0.33987 0.34073 0.34096 0.34235 0.34475 0.34627 0.35088 0.35251 0.37923 0.38846 0.39592 0.41267 0.41719 0.42039 0.42444 0.45144 0.45429 0.45619 0.45846 0.47489 0.49734 0.55861 0.76614 0.93375 RFO step: Lambda=-2.20850192D-09. 1 2 0.00022023 0.00000003 0.00000002 0.00000000 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 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 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 3.09859 3.07886 3.52935 3.56292 3.29134 3.22042 3.26916 2.99027 2.67919 2.81236 2.81178 2.82132 2.81391 2.92422 2.09427 2.08622 2.92398 2.09286 2.09507 2.65407 2.65420 2.09018 2.08582 2.08155 2.09074 2.08520 2.08445 2.66634 2.06731 2.66535 2.06921 2.67767 2.06828 2.66908 2.06587 2.08634 2.08249 2.07773 2.07804 2.08631 2.08523 2.10017 1.99040 1.85165 1.82763 1.90724 1.75599 1.72927 1.72161 2.08375 1.86890 1.99097 2.02737 2.16539 2.10341 2.06118 1.95522 1.97471 2.10439 2.06683 1.82137 1.86136 1.93300 1.89794 1.87342 2.07962 1.86162 1.82814 1.91044 1.92090 1.84873 2.07114 2.05565 2.15465 1.90228 1.92674 1.96995 1.87758 1.89030 1.89446 1.90295 1.95315 1.93298 1.87752 1.89231 1.90316 2.06769 2.10622 2.10912 2.06127 2.09396 2.12784 2.07228 2.10689 2.10397 2.08085 2.11939 2.08292 2.13591 2.01619 2.12942 1.93073 1.91891 1.81594 1.92984 1.93098 1.93464 1.82046 1.92936 1.93342 1.92595 1.93147 1.92124 1.70307 -0.74593 -0.62766 -3.07667 -2.60613 1.22805 -2.97185 0.10846 -0.68330 2.39702 1.23368 -1.96919 2.92476 -1.45647 0.75458 0.85728 -0.92333 3.09138 2.72432 -1.77272 0.47496 -0.61536 2.58705 0.95854 -1.17790 3.03266 -2.92901 1.28410 -0.85039 -1.02482 3.09993 1.12020 1.36635 -0.79208 -2.77181 1.36980 -0.80162 -2.75673 -1.01376 3.09801 1.14290 3.13466 1.07604 -1.04755 -1.04654 -3.10515 1.05444 1.00804 -1.05057 3.10902 -3.05032 1.15803 -0.96954 -0.90275 -2.97759 1.17803 1.12231 -0.95253 -3.08009 3.09138 -0.03151 0.01477 -3.10812 -3.09922 0.02643 -0.02207 3.10358 0.00222 -3.12966 3.12509 -0.00680 0.01219 -3.13615 -3.11314 0.02171 -3.08828 -0.01142 0.04362 3.12048 3.08506 0.00404 -0.04993 -3.13095 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 -0.00001 -0.00003 -0.00003 0.00003 0.00000 0.00005 0.00001 -0.00001 0.00003 0.00001 0.00002 0.00002 -0.00004 -0.00004 -0.00003 0.00001 -0.00001 0.00003 0.00001 -0.00002 0.00001 -0.00002 3.09862 3.07890 3.52942 3.56283 3.29134 3.22045 3.26918 2.99024 2.67916 2.81236 2.81176 2.82131 2.81392 2.92423 2.09427 2.08623 2.92397 2.09286 2.09507 2.65407 2.65420 2.09017 2.08582 2.08155 2.09073 2.08520 2.08445 2.66633 2.06731 2.66535 2.06921 2.67767 2.06828 2.66908 2.06587 2.08634 2.08249 2.07773 2.07804 2.08631 2.08523 2.10019 1.99038 1.85164 1.82763 1.90725 1.75599 1.72928 1.72161 2.08371 1.86886 1.99100 2.02741 2.16539 2.10339 2.06117 1.95519 1.97468 2.10441 2.06684 1.82138 1.86136 1.93300 1.89793 1.87342 2.07964 1.86162 1.82813 1.91043 1.92089 1.84874 2.07116 2.05565 2.15463 1.90228 1.92673 1.96994 1.87759 1.89029 1.89446 1.90294 1.95316 1.93299 1.87752 1.89232 1.90316 2.06770 2.10622 2.10911 2.06129 2.09395 2.12784 2.07229 2.10690 2.10396 2.08085 2.11939 2.08293 2.13590 2.01621 2.12941 1.93073 1.91892 1.81594 1.92984 1.93098 1.93464 1.82044 1.92939 1.93343 1.92595 1.93145 1.92124 1.70316 -0.74582 -0.62758 -3.07657 -2.60605 1.22815 -2.97215 0.10819 -0.68358 2.39676 1.23341 -1.96944 2.92494 -1.45633 0.75475 0.85735 -0.92325 3.09143 2.72440 -1.77265 0.47506 -0.61540 2.58698 0.95855 -1.17790 3.03266 -2.92937 1.28373 -0.85079 -1.02487 3.09987 1.12014 1.36625 -0.79220 -2.77193 1.36978 -0.80164 -2.75675 -1.01372 3.09804 1.14293 3.13471 1.07608 -1.04751 -1.04647 -3.10510 1.05450 1.00810 -1.05052 3.10908 -3.05038 1.15797 -0.96959 -0.90281 -2.97764 1.17798 1.12225 -0.95258 -3.08014 3.09140 -0.03152 0.01476 -3.10815 -3.09925 0.02646 -0.02207 3.10364 0.00223 -3.12967 3.12511 -0.00679 0.01221 -3.13613 -3.11318 0.02167 -3.08831 -0.01141 0.04362 3.12051 3.08507 0.00402 -0.04992 -3.13097 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.000841 0.000220 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.251478e-09 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 1 1 1 1 2 2 2 2 5 6 7 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 20 20 20 21 21 21 3 4 9 12 5 6 7 8 19 20 21 10 11 13 22 23 14 24 25 15 16 26 27 28 29 30 31 17 32 18 33 19 34 19 35 36 37 38 39 40 41 1.6397 1.6293 1.8677 1.8854 1.7417 1.7042 1.73 1.5824 1.4178 1.4882 1.4879 1.493 1.4891 1.5474 1.1082 1.104 1.5473 1.1075 1.1087 1.4045 1.4045 1.1061 1.1038 1.1015 1.1064 1.1034 1.103 1.411 1.094 1.4104 1.095 1.417 1.0945 1.4124 1.0932 1.104 1.102 1.0995 1.0997 1.104 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 9 5 5 5 6 6 7 2 2 2 1 1 10 9 9 9 13 13 22 9 9 9 14 14 24 1 1 15 10 10 10 26 26 27 11 11 11 29 29 30 12 12 17 12 12 18 15 15 19 16 16 19 5 5 17 6 6 6 36 36 37 7 7 7 39 39 40 1 1 1 1 1 1 2 2 2 2 2 2 5 6 7 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 4 9 12 9 12 12 6 7 8 7 8 8 19 20 21 10 11 11 13 22 23 22 23 23 14 24 25 24 25 25 15 16 16 26 27 28 27 28 28 29 30 31 30 31 31 17 32 32 18 33 33 19 34 34 19 35 35 17 18 18 36 37 38 37 38 38 39 40 41 40 41 41 120.331 114.0413 106.0915 104.7156 109.2769 100.6109 99.0801 98.641 119.3899 107.0803 114.0744 116.1596 124.0678 120.5168 118.0969 112.0258 113.1424 120.5725 118.4208 104.357 106.6482 110.7525 108.744 107.3391 119.1533 106.663 104.7446 109.46 110.0593 105.9245 118.6674 117.7802 123.4523 108.9926 110.3942 112.8696 107.5773 108.3062 108.5444 109.031 111.9072 110.7519 107.5742 108.4216 109.0431 118.4701 120.6775 120.8435 118.1021 119.9751 121.9162 118.7331 120.7161 120.5484 119.2239 121.4323 119.3427 122.3789 115.519 122.0068 110.6227 109.9456 104.0458 110.5717 110.6371 110.8468 104.3047 110.544 110.7766 110.3489 110.6652 110.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 12 12 3 3 4 4 9 9 6 7 8 5 7 8 5 6 8 2 2 2 2 2 2 2 2 1 1 1 11 11 11 1 1 1 10 10 10 9 9 9 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 1 1 16 16 1 1 15 15 12 12 32 32 12 12 33 33 15 15 34 34 16 16 35 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 5 5 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 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 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 9 9 9 9 9 9 12 12 12 12 12 12 5 5 5 6 6 6 7 7 7 19 19 20 20 20 21 21 21 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 10 11 10 11 10 11 15 16 15 16 15 16 19 19 19 20 20 20 21 21 21 17 18 36 37 38 39 40 41 13 22 23 13 22 23 14 24 25 14 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 17 32 17 32 18 33 18 33 19 34 19 34 19 35 19 35 5 18 5 18 5 17 5 97.579 -42.7388 -35.9623 -176.2801 -149.32 70.3622 -170.2747 6.2144 -39.1502 137.3389 70.6847 -112.8262 167.5764 -83.4495 43.2343 49.1184 -52.903 177.1232 156.0922 -101.5693 27.2134 -35.2577 148.2271 54.9206 -67.4885 173.7585 -167.8197 73.5736 -48.724 -58.718 177.6131 64.1828 78.286 -45.383 -158.8132 78.4835 -45.9294 -157.9488 -58.0841 177.5029 65.4836 179.6025 61.6527 -60.0202 -59.9623 -177.9121 60.4149 57.7565 -60.1933 178.1338 -174.7703 66.3502 -55.5503 -51.7237 -170.6032 67.4963 64.3038 -54.5757 -176.4762 177.1232 -1.8055 0.8465 -178.0822 -177.5723 1.5145 -1.2647 177.8221 0.1274 -179.3163 179.0542 -0.3895 0.6984 -179.6879 -178.3698 1.244 -176.9453 -0.6542 2.4994 178.7905 176.7611 0.2317 -2.8608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 317.1702609999998 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4.619398 4.541744 1.782996 0.000000 3.735365 10.510656 3.766068 4.191622 9.476957 11.999934 10.424062 10.520505 2.938946 2.220975 3.259973 5.422900 1.101509 2.784571 6.219932 6.145406 7.551529 7.486070 8.082087 12.391812 10.965915 2.583381 3.110319 4.231122 3.740589 1.789434 1.790246 0.000000 4.437046 8.978154 4.115553 5.875477 7.997677 10.379756 8.354555 9.430996 3.525476 4.283157 2.175918 5.016637 4.502105 1.106370 5.992978 5.026775 6.855897 6.021349 6.844383 10.475906 8.872501 4.233675 5.316574 2.452770 2.543683 5.403559 4.964047 3.797014 0.000000 4.155888 9.837692 4.033822 5.244284 8.876487 11.329626 9.415722 10.050933 2.979434 3.102991 2.210378 5.300953 2.998699 1.103441 6.181865 5.707295 7.298736 6.894747 7.587151 11.591423 9.881103 3.005689 4.206212 3.109227 2.523654 3.760632 3.665255 2.175616 1.782936 0.000000 3.228873 9.063071 2.562469 4.586583 7.865084 10.415672 8.766419 9.461978 2.886493 3.556917 2.195522 4.287490 3.405881 1.103042 5.451729 4.403320 6.515765 5.661637 6.579844 10.536794 9.480399 3.948622 4.524977 2.579252 3.109305 4.430797 3.545377 2.769366 1.792219 1.796815 0.000000 2.954796 5.323427 4.472574 2.900459 4.658625 6.798553 5.936573 4.903906 3.294543 4.110214 4.261043 2.176497 5.328100 5.652320 1.093976 3.457298 2.184118 3.937798 3.434851 7.633029 6.559016 4.664758 3.668656 4.001330 4.564827 6.005474 5.209149 6.008914 6.326227 6.230143 5.741692 0.000000 2.920608 6.135438 2.492430 4.271553 4.586439 7.170285 6.232899 6.839909 4.045665 5.389519 3.914383 2.169910 5.853150 4.348599 3.453161 1.094981 3.946379 2.195752 3.442418 7.142609 7.384181 6.088700 5.769126 3.118629 4.843281 6.933935 5.492423 5.861250 4.612856 5.368301 3.840399 4.341674 0.000000 5.022850 2.942861 6.223084 5.238359 2.744728 4.382161 3.934831 2.428974 5.427999 6.478182 5.935710 3.420529 7.746809 7.346927 2.183193 3.946491 1.094488 3.462486 2.186816 5.409367 4.635356 6.880185 6.140156 5.288745 6.115855 8.482924 7.635143 8.305514 7.737721 8.110848 7.469438 2.530901 5.040619 0.000000 5.016567 4.203066 5.009026 6.125255 2.580247 4.904407 4.322321 5.327509 5.919825 7.366882 5.689402 3.420147 8.131801 6.397872 3.936959 2.189214 3.453577 1.093214 2.168714 4.651016 5.701735 7.921353 7.597257 4.648228 6.319970 9.179909 7.850049 8.211907 6.406458 7.471396 6.133856 5.030680 2.559518 4.348635 0.000000 9.154931 3.000075 9.530757 10.024669 3.330655 2.142704 2.848807 4.464752 9.654104 11.069496 9.354518 7.299803 12.168799 10.315267 6.995672 6.530055 5.719657 5.136260 4.640815 1.104042 3.894954 11.374423 11.141557 8.291584 9.561987 13.131945 12.051174 12.329260 10.119197 11.347301 10.354166 7.885243 7.160551 5.750648 4.659871 0.000000 8.442319 3.084509 8.742651 9.173474 2.694338 2.132650 3.711146 4.480630 9.267143 10.658487 9.163648 6.611824 11.643326 10.100254 6.375717 5.799286 5.142062 4.406427 3.989888 1.102006 5.032727 11.129472 10.656510 8.116420 9.551784 12.613910 11.369796 11.872120 10.050549 11.148864 9.969232 7.298938 6.408999 5.273058 3.910679 1.813380 0.000000 10.046763 3.643211 10.463751 10.705505 4.042920 2.053770 4.193264 4.809686 10.748135 12.112642 10.641699 8.179834 13.194892 11.656065 7.755017 7.483350 6.412215 6.080264 5.449456 1.099487 5.142364 12.509090 12.056519 9.604481 10.912241 14.131057 12.972999 13.456786 11.568833 12.685412 11.611485 8.579490 8.154889 6.284667 5.654890 1.812026 1.812640 0.000000 8.491296 3.642922 9.245874 9.450912 4.599272 4.589950 2.057112 4.201516 8.113120 9.354078 7.593976 6.905267 10.698590 8.718644 6.386784 6.667174 5.439334 5.757628 5.076550 5.011839 1.099653 9.243422 9.511861 6.745905 7.296698 11.514522 10.972291 10.809842 8.421741 9.537385 9.213306 6.957437 7.413902 5.315388 5.855262 4.330183 5.598415 5.803244 0.000000 9.393343 3.121241 10.239466 10.154744 4.586320 3.606942 2.141437 3.506206 9.225477 10.441693 8.923556 7.670845 11.823581 10.146524 6.940353 7.467182 5.756377 6.375669 5.427303 4.266045 1.104028 10.418694 10.440743 8.062203 8.693870 12.616755 12.004107 12.056542 9.956953 10.984074 10.560935 7.468517 8.322287 5.363619 6.458298 3.779194 5.104051 4.818812 1.808992 0.000000 8.047528 2.928180 9.062730 8.729594 4.220046 4.154853 2.143913 2.807875 7.713410 8.835551 7.518695 6.451438 10.271992 8.849547 5.603443 6.519853 4.588024 5.664210 4.627556 5.080481 1.103456 8.766507 8.789263 6.768477 7.212553 11.003687 10.510510 10.563454 8.773113 9.607322 9.334056 5.983088 7.444178 4.145718 6.030980 4.762857 5.664542 5.841227 1.811989 1.809139 0.000000 0.5859968 0.0991190 0.0968369 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= 254 254 254 254 254 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 75190 LenC2= 12221 LenP2D= 36552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 6.68D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 251 251 251 251 251 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1712.13674233405 -1712.00558974596 0.131152588090 -1712.65010722323 -0.644517477270 -1712.83596081564 -0.185853592409 -1712.99351492503 -0.157554109386 -1713.00580879856 -0.012293873536 -1713.00892196075 -0.003113162188 -1713.00946795443 -0.000545993678 -1713.00948361303 -0.000015658602 -1713.00945321378 0.000030399252 -1713.00945218676 0.000001027020 -1713.00945390094 -0.000001714177 -1713.00945400475 -0.000000103818 -1713.00945408793 -0.000000083178 -1713.00945409407 -0.000000006140 -1713.00945409421 -0.000000000136 -1713.00945409427 -0.000000000062 -1713.00945409429 -0.000000000020 -1713.00945409 18 1.709004311120e+03 -8.349843886303e+03 2.769676281248e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.30916505e+00 -1.26068904e+00 2.10399921e+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 15 8 8 8 8 8 8 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 0.064494838 -0.086502033 0.042106563 0.005966823 0.053329737 0.062999198 -0.079113724 0.119403675 0.109683592 -0.041296260 0.003833865 -0.176276855 -0.002450159 0.019466020 -0.001356899 0.025853124 0.012758785 -0.008266376 -0.006105012 -0.009662578 0.023173856 -0.006560227 -0.073113595 -0.109286065 -0.008522191 -0.051224212 0.014889145 0.005234364 -0.002130599 -0.016768616 0.013227805 -0.000639350 0.000780969 0.056658136 0.005531781 0.009739791 -0.009303690 0.004348796 0.002543574 -0.009881086 0.009680093 0.006758645 -0.006586177 -0.008738978 -0.009738961 -0.013393960 0.007465408 0.011131906 0.002972320 -0.005159134 -0.008908556 0.000999640 -0.002364131 -0.004414042 -0.015168365 0.012262183 0.010348994 0.020097170 0.018608981 0.005518511 0.000312876 -0.018325867 0.019349220 0.004267281 0.005307537 0.001156761 -0.002401755 -0.000834800 0.007812698 -0.003567080 -0.001032599 -0.000104110 0.001082400 0.005277427 -0.004985673 -0.003707149 -0.005183059 -0.003821719 0.001743480 0.003542662 -0.001868552 -0.002395207 -0.001684116 -0.002635331 0.003073751 -0.004099525 0.007290324 0.001158839 -0.002039666 0.004378395 0.001763172 -0.001916144 -0.000592505 -0.000906929 0.000792358 0.000955194 -0.000198435 -0.001661226 -0.002181898 -0.000300245 0.002008743 0.002400884 0.001824720 0.001470053 0.001905606 -0.001544216 -0.001169363 0.003155992 -0.001678678 0.000855837 0.002106174 -0.000551009 0.002984570 0.005699664 0.001824440 -0.006156067 -0.000694522 0.003136242 -0.005164758 -0.001227057 -0.000059872 -0.000126710 -0.002757918 0.176276855 0.030608811 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1713.11299205060 -1713.11299786314 -0.000005812540 -1713.11299767705 0.000000186089 -1713.11299788006 -0.000000203006 -1713.11299788117 -0.000000001114 -1713.11299788346 -0.000000002289 -1713.11299788374 -0.000000000286 -1713.11299788373 0.000000000015 -1713.11299788 8 1.706363620929e+03 -8.162416849737e+03 2.678285944630e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 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 0.74106 1.22733 0.97844 1.00443 1.14188 0.59703 1.79766 1.79567 1.79668 0.20952 0.20986 0.20809 0.70272 0.67654 0.70624 0.52858 0.45416 0.29478 0.74228 1.22727 0.95453 1.02647 1.05357 0.22039 1.82794 1.82927 1.83057 0.16598 0.16531 0.16484 0.53383 0.55331 0.57143 0.32592 0.22877 0.17950 1.13285 0.85892 0.97768 1.01250 1.18004 1.02647 1.05573 0.47770 0.39492 0.41963 1.13286 0.85890 0.97912 1.01922 1.22434 1.22672 0.81106 0.50048 0.49421 0.28665 1.13234 0.85940 0.93315 0.95516 0.98263 1.14885 1.29524 0.27176 0.46119 0.51676 1.13245 0.85934 0.94263 0.95077 1.12257 1.12399 1.15083 0.42560 0.36897 0.41300 1.13246 0.85934 0.94288 0.94790 1.27612 1.02718 1.08665 0.51103 0.28557 0.43189 1.13274 0.85900 0.96934 1.01469 1.18455 1.10851 1.01432 0.48718 0.44372 0.37920 1.15971 0.83059 0.84889 0.79734 1.11736 0.83027 0.96591 0.36723 0.24430 0.15645 1.17436 0.81429 0.73653 0.61797 0.81588 0.88041 0.92411 0.06281 0.14281 0.17210 1.17436 0.81426 0.73538 0.61034 0.91935 0.93819 0.76164 0.14184 0.19939 0.04672 1.17443 0.81391 0.74776 0.57881 0.78659 0.88515 0.90415 -0.05262 0.10691 0.10708 1.17424 0.81440 0.72609 0.68778 0.86118 0.92260 0.92971 0.12489 0.20898 0.20644 1.17424 0.81439 0.72588 0.68384 0.88642 0.93721 0.88886 0.15212 0.22674 0.16582 1.17440 0.81403 0.75654 0.54605 0.91148 0.82345 0.87367 -0.02860 0.17408 0.16603 1.17439 0.81406 0.75537 0.54716 0.93216 0.82069 0.85975 0.02505 0.16811 0.14478 1.17434 0.81409 0.75172 0.55287 0.92912 0.83633 0.86412 0.06974 0.19269 0.14389 1.17436 0.81409 0.75222 0.55000 0.90880 0.84325 0.87074 0.05351 0.20953 0.18153 1.17450 0.81403 0.77833 0.31249 0.73630 0.87348 0.90280 -0.06120 0.09081 -0.01645 1.17439 0.81434 0.75258 0.68036 0.98071 0.83794 0.80113 0.20116 0.12531 0.10923 1.17439 0.81440 0.75155 0.67847 0.94777 0.68595 0.98665 0.17866 0.06153 0.20542 0.51021 0.27166 0.51093 0.22977 0.51387 0.25399 0.51045 0.25585 0.50851 0.27729 0.50742 0.23417 0.51336 0.26213 0.50870 0.28036 0.51287 0.27622 0.50480 0.23130 0.50763 0.21241 0.50475 0.19531 0.50420 0.19233 0.50958 0.22544 0.51069 0.24913 0.51041 0.23475 0.51057 0.24321 0.51088 0.24274 0.51215 0.25089 0.50888 0.23604 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 P O O O O O O 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 0.929338 1.398814 -0.536457 -0.533556 -0.556486 -0.490150 -0.501008 -0.593259 -0.318057 -0.341256 -0.341457 -0.052182 -0.656307 -0.655503 -0.211115 -0.241524 -0.328920 -0.358036 0.394904 -0.477155 -0.484797 0.218131 0.259298 0.232145 0.233704 0.214195 0.258405 0.224516 0.210945 0.210911 0.263904 0.279953 0.299942 0.303476 0.264979 0.240177 0.254842 0.246225 0.246383 0.236957 0.255082 0.00000 1.40753004e+00 -1.35674875e+00 2.34347810e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5776 -3.4485 5.9565 7.7570 -134.5103 -130.7310 -144.9563 18.7257 12.1592 0.5236 2.2223 6.0015 -8.2238 18.7257 12.1592 0.5236 63.8106 43.0764 0.7355 33.1675 -38.1644 117.1875 -0.7355 15.3312 16.2960 -10.4077 -11237.9188 -1382.2316 -1208.2939 18.7165 329.7359 -402.4111 28.2220 -272.3787 48.1726 -1943.4943 -2257.9439 -406.5843 1.6816 21.9454 -104.4828 0 -1713.1129979 7.912E-9 4.972E-6 1.6522005,4.4619974,-6.1141979,13.9221282,9.0400695,0.3893204 C01 [X(C12H20N1O6P1S1)] 1.40753 -1.3567488 2.3434781 @ 0.000024536 -0.000005003 0.000013297 -0.000002537 -0.000006861 -0.000006289 -0.000005217 0.000005145 0.000011323 -0.000005964 0.000002356 -0.000013957 -0.000010397 0.000001440 -0.000010003 0.000004132 0.000008767 0.000001096 0.000001540 -0.000001920 0.000001725 -0.000002148 0.000008995 0.000000408 -0.000004408 -0.000007118 -0.000000663 0.000004909 0.000000831 0.000001513 0.000001019 -0.000000296 -0.000000004 -0.000022710 -0.000000035 0.000001016 -0.000001947 -0.000001605 0.000000159 0.000004450 -0.000004899 0.000001905 0.000004966 -0.000000450 0.000000935 0.000001778 0.000002158 -0.000001296 -0.000005762 0.000001285 -0.000001812 -0.000001371 -0.000001446 0.000001563 0.000010927 0.000004253 0.000007026 -0.000002399 -0.000002058 -0.000001743 0.000001599 0.000008495 -0.000006633 0.000000612 -0.000001706 -0.000001253 -0.000000196 0.000001087 -0.000000126 0.000001196 -0.000001539 0.000001051 0.000000912 -0.000002303 -0.000000432 -0.000000038 -0.000001655 0.000003281 0.000000159 -0.000001337 0.000002956 0.000000776 -0.000002625 0.000001864 0.000002048 -0.000005655 -0.000000045 0.000000589 -0.000003617 0.000000742 -0.000000104 -0.000003841 0.000002104 -0.000000852 0.000001880 0.000000359 -0.000001160 -0.000002376 0.000003336 -0.000000203 0.000003237 -0.000000805 -0.000001407 -0.000000499 0.000001866 0.000000073 0.000001686 -0.000001325 -0.000000855 0.000002374 0.000001008 -0.000000826 0.000003727 -0.000000433 0.000001864 0.000000369 -0.000004825 0.000001451 0.000000449 -0.000005048 0.000000965 0.000000311 -0.000003842 317.1702609999998 AuxInfo=1/0/N:13,14,20,21,10,11,17,18,15,16,19,12,9,8,3,4,6,7,5,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1,20.4/rA:41SP4O1O1OOOO1NCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s2;s2;s1;s9;s9;s1;s10;s11;s12;s12;s15;s16;s5s17s18;s6;s7;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000201000 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C12H20NO6PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 317.1702609999998 0 1 AuxInfo=1/0/N:13,14,20,21,10,11,17,18,15,16,19,12,9,8,3,4,6,7,5,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1,20.4/rA:41SP4O1O1OOOO1NCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s2;s2;s1;s9;s9;s1;s10;s11;s12;s12;s15;s16;s5s17s18;s6;s7;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31037.inp" -scrdir="/scratch/" chk=000201000-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 000201000 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 31 16 16 16 16 16 16 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 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 1 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000247 0.000059 0.167139 0.027050 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.296873e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2064.6542993871 266 608 266 89 89 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 0 317.1702609999998 AuxInfo=1/0/N:13,14,20,21,10,11,17,18,15,16,19,12,9,8,3,4,6,7,5,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1,20.4/rA:41SP4O1O1OOOO1NCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s2;s2;s1;s9;s9;s1;s10;s11;s12;s12;s15;s16;s5s17s18;s6;s7;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.261592 0.000000 1.639705 8.081964 0.000000 1.629261 7.851468 2.835722 0.000000 6.059366 1.741703 6.665933 6.757477 0.000000 8.615107 1.704171 9.285299 9.173416 2.621939 0.000000 7.548143 1.729966 8.262989 8.409799 2.632812 2.762029 0.000000 7.347020 1.582384 8.431214 7.665653 2.870979 2.758295 2.812557 0.000000 1.867652 7.632975 2.944822 2.772821 6.734811 9.173766 7.612975 7.589687 0.000000 2.794374 8.900406 3.779830 2.990291 8.080813 10.467351 8.942334 8.682760 1.492981 0.000000 2.809164 7.662551 3.293220 4.108826 6.774209 9.189686 7.323424 7.840713 1.489055 2.589936 0.000000 1.885419 5.406257 2.820854 2.870111 4.176676 6.736418 5.759262 5.622414 2.887860 4.178585 3.382874 0.000000 3.314657 10.152487 3.725695 3.397295 9.166864 11.653065 10.217018 10.028526 2.612023 1.547431 3.421778 5.059299 0.000000 3.565145 8.919688 3.358490 4.897319 7.895342 10.363739 8.492300 9.241915 2.618439 3.264181 1.547302 4.463498 3.420233 0.000000 2.840419 4.647139 4.112168 3.245936 3.751140 6.081120 5.212761 4.534246 3.437998 4.554520 4.113529 1.404471 5.689286 5.440767 0.000000 2.827727 5.180676 3.016782 4.024145 3.694710 6.313834 5.400101 5.784536 3.873129 5.265513 3.916171 1.404541 5.982484 4.713246 2.473879 0.000000 4.154932 3.260447 5.228840 4.597484 2.483837 4.681572 4.021445 3.232548 4.712273 5.893596 5.143729 2.419233 7.071526 6.472962 1.410968 2.852200 0.000000 4.143240 3.980521 4.416794 5.175867 2.393814 4.978623 4.254460 4.829661 5.033022 6.454518 4.979606 2.414206 7.306081 5.867489 2.844173 1.410444 2.474709 0.000000 4.646023 2.794654 5.327545 5.389135 1.417765 3.992304 3.415085 3.448642 5.357312 6.700000 5.488366 2.761668 7.756085 6.632066 2.433278 2.435052 1.416960 1.412414 0.000000 9.031359 2.773946 9.455524 9.754332 3.032194 1.488237 3.260331 4.132104 9.687176 11.066651 9.550075 7.160449 12.150416 10.563711 6.774119 6.456022 5.451243 5.048899 4.431344 0.000000 8.378723 2.762479 9.229148 9.193493 4.008673 3.718397 1.487928 3.195454 8.152231 9.378478 7.823411 6.699897 10.752251 9.049607 6.017398 6.533605 4.922292 5.534375 4.633952 4.385474 0.000000 3.735859 9.190704 4.687849 4.036331 8.526890 10.818018 9.075461 8.927145 2.068270 1.108240 2.690583 4.880149 2.199556 3.359373 5.133885 5.927485 6.374692 7.024299 7.197983 11.451161 9.349686 0.000000 2.969808 8.774977 4.230490 2.597493 8.031280 10.332301 8.997754 8.389903 2.095754 1.103983 3.446566 4.235835 2.170539 4.307326 4.337387 5.492423 5.686651 6.606777 6.669153 11.046383 9.417121 1.782198 0.000000 2.827574 6.746948 3.237026 4.302819 5.802801 8.223630 6.366128 7.078139 2.095130 3.476699 1.107495 2.788740 4.352065 2.182309 3.590639 3.054341 4.424377 3.992346 4.567640 8.509673 6.970278 3.679586 4.168753 0.000000 3.713256 7.778260 4.383791 4.826748 7.118404 9.376646 7.302838 7.848002 2.070445 2.839366 1.108664 4.100041 3.879500 2.190900 4.541472 4.705525 5.466728 5.595522 5.912008 9.821296 7.592735 2.502629 3.641599 1.769024 0.000000 4.291287 10.999350 4.777228 4.072621 10.090428 12.526982 11.094507 10.759976 3.523936 2.175315 4.366844 6.015360 1.106073 4.364124 6.505975 7.018645 7.896107 8.320553 8.684386 13.094913 11.553566 2.524501 2.477381 5.348427 4.646130 0.000000 2.929234 10.080188 3.168300 2.796916 8.970345 11.496304 10.288479 9.996788 2.913413 2.191632 3.871046 4.797207 1.103769 3.866607 5.517796 5.679294 6.915032 7.042369 7.553273 11.954957 10.953134 3.113160 2.513481 4.619398 4.541744 1.782996 0.000000 3.735366 10.510656 3.766068 4.191622 9.476957 11.999934 10.424062 10.520505 2.938946 2.220975 3.259973 5.422900 1.101508 2.784572 6.219932 6.145406 7.551528 7.486070 8.082087 12.391813 10.965914 2.583381 3.110320 4.231122 3.740589 1.789434 1.790246 0.000000 4.437047 8.978154 4.115553 5.875477 7.997676 10.379755 8.354555 9.430995 3.525476 4.283157 2.175918 5.016637 4.502105 1.106369 5.992978 5.026775 6.855897 6.021348 6.844383 10.475906 8.872501 4.233675 5.316574 2.452770 2.543683 5.403559 4.964047 3.797014 0.000000 4.155888 9.837693 4.033822 5.244284 8.876487 11.329626 9.415722 10.050932 2.979435 3.102990 2.210379 5.300953 2.998699 1.103442 6.181865 5.707294 7.298736 6.894746 7.587151 11.591423 9.881103 3.005690 4.206212 3.109227 2.523655 3.760631 3.665254 2.175616 1.782937 0.000000 3.228874 9.063072 2.562469 4.586583 7.865084 10.415672 8.766419 9.461978 2.886493 3.556917 2.195523 4.287490 3.405881 1.103043 5.451729 4.403320 6.515765 5.661637 6.579845 10.536795 9.480399 3.948623 4.524977 2.579253 3.109306 4.430797 3.545377 2.769366 1.792219 1.796815 0.000000 2.954795 5.323428 4.472573 2.900459 4.658625 6.798553 5.936573 4.903906 3.294543 4.110214 4.261042 2.176497 5.328100 5.652320 1.093975 3.457297 2.184118 3.937797 3.434851 7.633030 6.559016 4.664757 3.668656 4.001330 4.564827 6.005474 5.209148 6.008914 6.326226 6.230142 5.741692 0.000000 2.920609 6.135438 2.492431 4.271553 4.586438 7.170285 6.232898 6.839908 4.045666 5.389519 3.914383 2.169910 5.853150 4.348599 3.453161 1.094981 3.946378 2.195751 3.442418 7.142609 7.384181 6.088701 5.769126 3.118629 4.843282 6.933935 5.492423 5.861251 4.612857 5.368302 3.840400 4.341674 0.000000 5.022850 2.942861 6.223083 5.238358 2.744728 4.382161 3.934831 2.428975 5.427998 6.478181 5.935709 3.420528 7.746808 7.346926 2.183192 3.946491 1.094488 3.462486 2.186816 5.409368 4.635356 6.880184 6.140155 5.288744 6.115855 8.482923 7.635142 8.305513 7.737720 8.110848 7.469438 2.530900 5.040618 0.000000 5.016567 4.203066 5.009026 6.125254 2.580246 4.904407 4.322321 5.327509 5.919825 7.366882 5.689402 3.420147 8.131802 6.397872 3.936959 2.189214 3.453576 1.093214 2.168714 4.651016 5.701735 7.921353 7.597257 4.648228 6.319971 9.179909 7.850048 8.211907 6.406458 7.471396 6.133856 5.030680 2.559518 4.348634 0.000000 9.154931 3.000075 9.530757 10.024668 3.330656 2.142704 2.848807 4.464752 9.654104 11.069495 9.354517 7.299802 12.168799 10.315266 6.995671 6.530055 5.719657 5.136260 4.640815 1.104042 3.894954 11.374422 11.141557 8.291584 9.561987 13.131945 12.051174 12.329260 10.119196 11.347301 10.354166 7.885243 7.160551 5.750648 4.659871 0.000000 8.442319 3.084509 8.742651 9.173474 2.694338 2.132650 3.711146 4.480630 9.267142 10.658487 9.163648 6.611823 11.643326 10.100254 6.375716 5.799286 5.142061 4.406428 3.989888 1.102007 5.032727 11.129472 10.656510 8.116420 9.551784 12.613910 11.369795 11.872120 10.050549 11.148864 9.969232 7.298938 6.408999 5.273057 3.910679 1.813380 0.000000 10.046763 3.643210 10.463751 10.705505 4.042920 2.053770 4.193264 4.809686 10.748134 12.112642 10.641699 8.179833 13.194892 11.656065 7.755017 7.483349 6.412214 6.080263 5.449456 1.099486 5.142364 12.509089 12.056518 9.604481 10.912241 14.131056 12.972998 13.456786 11.568833 12.685412 11.611485 8.579489 8.154888 6.284667 5.654890 1.812026 1.812640 0.000000 8.491296 3.642922 9.245874 9.450912 4.599272 4.589950 2.057112 4.201515 8.113120 9.354078 7.593976 6.905266 10.698590 8.718644 6.386784 6.667174 5.439333 5.757628 5.076550 5.011839 1.099653 9.243423 9.511861 6.745905 7.296699 11.514522 10.972291 10.809842 8.421741 9.537386 9.213307 6.957437 7.413901 5.315388 5.855263 4.330183 5.598415 5.803243 0.000000 9.393343 3.121242 10.239467 10.154744 4.586321 3.606942 2.141438 3.506206 9.225477 10.441694 8.923556 7.670845 11.823581 10.146524 6.940353 7.467182 5.756378 6.375670 5.427304 4.266045 1.104029 10.418694 10.440743 8.062204 8.693870 12.616755 12.004107 12.056543 9.956953 10.984074 10.560936 7.468517 8.322287 5.363620 6.458299 3.779195 5.104052 4.818812 1.808991 0.000000 8.047528 2.928180 9.062730 8.729594 4.220047 4.154854 2.143914 2.807875 7.713409 8.835551 7.518694 6.451437 10.271991 8.849547 5.603443 6.519853 4.588024 5.664209 4.627557 5.080481 1.103456 8.766507 8.789262 6.768476 7.212553 11.003687 10.510509 10.563454 8.773113 9.607323 9.334056 5.983088 7.444178 4.145718 6.030980 4.762857 5.664542 5.841227 1.811988 1.809140 0.000000 C12H20NO6PS 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 0 317.1702609999998 AuxInfo=1/0/N:13,14,20,21,10,11,17,18,15,16,19,12,9,8,3,4,6,7,5,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(15,16)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1,20.4/rA:41SP4O1O1OOOO1NCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s2;s2;s1;s9;s9;s1;s10;s11;s12;s12;s15;s16;s5s17s18;s6;s7;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s16;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5859968 0.0991190 0.0968369 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 75190 LenC2= 12221 LenP2D= 36552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 6.68D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 250 251 251 251 251 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1712.17497380858 -1711.33287651127 0.842097297305 -1711.88927998800 -0.556403476730 -1711.78039995986 0.108880028146 -1713.02670516327 -1.246305203419 -1712.84634350738 0.180361655891 -1713.09843346229 -0.252089954912 -1713.10818993809 -0.009756475792 -1713.11199603291 -0.003806094821 -1713.11297344897 -0.000977416066 -1713.11300675063 -0.000033301660 -1713.11301295748 -0.000006206842 -1713.11286151038 0.000151447098 -1713.11286156696 -0.000000056581 -1713.11286220674 -0.000000639779 -1713.11286248710 -0.000000280361 -1713.11286264300 -0.000000155903 -1713.11286264578 -0.000000002777 -1713.11286264700 -0.000000001221 -1713.11286264730 -0.000000000299 -1713.11286264738 -0.000000000083 -1713.11286264737 0.000000000006 -1713.11286265 22 1.706364371587e+03 -8.162418388337e+03 2.678286854715e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284796. IVT= 234532 IEndB= 234532 NGot= 939524096 MDV= 308756249 LenX= 308756249 LenY= 308685052 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640062498. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 4.01D+02 7.18D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 2.79D+02 3.34D+00. 123 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 6.33D-01 1.08D-01. 123 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 2.30D-04 1.34D-03. 85 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 2.98D-08 1.44D-05. 10 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 2.41D-12 1.72D-07. 3 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 9.97D-16 4.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 590 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.739 6.831 168.002 -9.063 -7.976 185.307 419.343 -0.573 320.417 -12.301 -39.907 446.395 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3529.700S Sat Nov 4 13:00:41 2017 -88.29396 -76.54437 -18.82998 -18.81890 -18.81871 -18.77567 -18.75853 -18.75754 -14.03456 -10.00210 -9.97051 -9.96888 -9.96070 -9.94378 -9.94267 -9.94170 -9.93680 -9.93668 -9.93454 -9.88835 -9.88408 -7.88479 -6.51304 -5.90449 -5.90317 -5.90198 -4.72974 -4.72912 -4.72877 -1.01561 -0.97029 -0.96730 -0.95561 -0.90886 -0.87113 -0.84024 -0.81216 -0.72350 -0.71203 -0.69893 -0.68115 -0.66533 -0.65414 -0.62960 -0.59385 -0.58353 -0.57757 -0.54612 -0.52747 -0.50349 -0.48585 -0.47588 -0.46145 -0.45139 -0.43404 -0.42700 -0.42483 -0.42152 -0.42032 -0.41352 -0.40894 -0.40316 -0.39469 -0.38970 -0.38684 -0.38464 -0.37887 -0.37229 -0.35163 -0.34980 -0.34701 -0.33980 -0.33441 -0.32394 -0.32269 -0.31775 -0.31226 -0.29902 -0.28506 -0.27592 -0.26855 -0.26503 -0.25913 -0.25026 -0.24437 -0.23799 -0.23393 -0.23175 -0.19958 -0.09041 -0.08243 -0.07360 -0.06711 -0.01591 -0.01178 -0.00147 0.00136 0.01690 0.02953 0.06020 0.07324 0.07522 0.08150 0.08743 0.09268 0.09771 0.10020 0.11387 0.11550 0.12940 0.13197 0.13454 0.13769 0.14398 0.14932 0.15169 0.15580 0.15801 0.16022 0.16893 0.17226 0.17365 0.17748 0.18947 0.19344 0.19856 0.20498 0.21030 0.21286 0.21889 0.22518 0.23770 0.24092 0.24466 0.24892 0.26286 0.27328 0.28109 0.28354 0.29350 0.29968 0.30184 0.30524 0.31083 0.31429 0.32274 0.33156 0.34041 0.34502 0.34751 0.35588 0.36581 0.37004 0.37989 0.38204 0.39192 0.39697 0.40898 0.41498 0.42283 0.43869 0.45757 0.46210 0.47201 0.48680 0.49877 0.50369 0.51231 0.53059 0.57878 0.58886 0.59260 0.59930 0.60943 0.61870 0.62377 0.63694 0.63991 0.66691 0.67545 0.68203 0.69316 0.70822 0.71619 0.74433 0.76771 0.76925 0.77757 0.78315 0.79823 0.81407 0.81800 0.83103 0.84217 0.85669 0.86946 0.87622 0.87775 0.88402 0.90082 0.91604 0.93185 0.94454 0.97427 0.98190 0.99639 1.00206 1.00878 1.02454 1.03195 1.03511 1.04813 1.05898 1.06284 1.07546 1.08586 1.09484 1.11811 1.12053 1.12405 1.13088 1.15731 1.16877 1.18143 1.21944 1.24900 1.26280 1.31553 1.35072 1.39840 1.42845 1.47083 1.48326 1.55841 1.57895 1.61350 1.75375 4.59995 4.65110 4.71317 5.08863 5.14189 5.20040 6.18161 7.42263 22.25272 22.46598 22.47898 22.48444 22.49429 22.53729 22.55015 22.59996 22.61436 22.65102 22.68019 22.75020 31.45784 41.41093 41.44793 41.45561 41.46167 41.47199 41.54140 166.53522 191.66756 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 P O O O O O O 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 0.929270 1.399852 -0.536469 -0.533515 -0.556611 -0.490262 -0.501321 -0.593547 -0.318022 -0.340996 -0.341536 -0.052254 -0.656351 -0.655470 -0.210992 -0.241452 -0.328728 -0.358086 0.394542 -0.477193 -0.484763 0.218048 0.259260 0.232169 0.233709 0.214201 0.258395 0.224503 0.210951 0.210895 0.263892 0.279886 0.299940 0.303446 0.265028 0.240155 0.254848 0.246227 0.246389 0.236931 0.255031 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 S P O O O O O O N C C C C C C C C C C C C 0.929270 1.399852 -0.536469 -0.533515 -0.556611 -0.490262 -0.501321 -0.593547 -0.318022 0.136312 0.124341 -0.052254 0.040748 0.030268 0.068893 0.058488 -0.025282 -0.093059 0.394542 0.264038 0.253588 0.00000 -1.40448632e+00 2.23904213e+00 1.52567851e+00 2.87739265e+02 6.83059478e+00 1.68001712e+02 -9.06294615e+00 -7.97595394e+00 1.85307487e+02 -15.7006 -14.2020 -13.2892 -2.5718 0.0012 0.0016 0.0017 9.0340 28.5633 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 -12.4128 -11.9176 27.1876 37.6834 41.8287 52.5064 60.6878 64.6397 67.5681 88.2254 103.1484 113.6680 116.6260 138.0968 149.7403 157.4431 178.0415 183.7005 214.7056 216.3352 224.3203 247.8263 255.4623 277.2900 280.5205 290.7559 318.0084 343.7968 355.3529 371.6092 392.4951 402.1717 412.2379 431.7463 444.6655 471.0785 517.8336 556.6607 579.2702 601.6205 618.0092 693.2189 699.6508 717.0839 737.4128 756.9409 793.8546 817.8093 829.6818 833.6669 851.3200 900.1773 925.7738 954.1027 961.0796 962.6760 978.2250 991.9530 1003.8130 1050.1382 1055.2979 1063.3185 1072.5531 1083.5549 1108.2344 1112.2668 1112.6346 1128.3769 1130.9313 1159.4098 1170.2711 1179.5060 1193.6662 1274.1151 1289.0482 1300.6101 1346.7156 1352.4926 1382.5250 1383.0349 1392.4237 1400.1774 1423.3180 1426.5941 1438.9737 1449.8542 1456.2434 1456.5187 1464.9448 1468.5088 1470.6786 1472.5348 1473.0244 1484.3511 1492.4619 1584.1955 1598.0326 2975.1514 2987.4191 2991.6678 2994.0031 2994.8886 2999.5159 3028.6756 3061.3803 3079.3079 3083.9927 3099.5447 3106.1321 3110.1827 3114.7060 3137.1779 3142.0175 3154.3952 3156.6324 3173.3485 3180.2440 4.0773 3.4699 3.8537 3.4656 3.5987 1.4561 3.2814 2.2905 2.3267 3.3930 2.5724 5.7009 1.2174 4.0401 4.6349 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