Gaussian 09 GINC-KIMIK2066 CBGUSER 000084581 EM64L-G09RevD.01 14-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 356.0112609999999 0 1 AuxInfo=1/0/N:13,14,21,22,18,19,16,17,11,12,20,15,1,2,10,8,9,7,4,5,6,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)(19,20)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,16.1,17.1,18.1,22.4/rA:38ClClP4OOOO1O1O1NCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;;;s8s9;s4;s5;s11;s12;s6;s1s13;s2s14;s15;s15;s10;s18s20;s19s20;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29532.inp" -scrdir="/scratch/" chk=000084581.chk nprocshared=4 mem=3GB #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 000084581 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 35 35 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 34.9688527 34.9688527 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 3 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 3 4 5 6 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 16 17 4 5 6 7 11 12 15 10 10 20 13 23 24 14 25 26 16 27 28 17 29 30 18 19 31 32 33 34 21 35 22 36 21 22 37 38 1.7785 1.7784 1.6218 1.6209 1.6155 1.5028 1.4174 1.417 1.3687 1.2547 1.2546 1.4203 1.524 1.0948 1.0939 1.5239 1.095 1.0931 1.5228 1.097 1.0962 1.5229 1.097 1.0963 1.395 1.3948 1.0943 1.0941 1.0942 1.0941 1.3949 1.084 1.3948 1.0867 1.3948 1.3948 1.087 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 3 3 3 8 8 9 4 4 4 13 13 23 5 5 5 14 14 25 11 11 11 16 16 27 12 12 12 17 17 29 6 6 18 1 1 1 13 13 31 2 2 2 14 14 33 15 15 21 15 15 22 10 10 21 18 18 20 19 19 20 3 3 3 3 3 3 4 5 6 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 5 6 7 6 7 7 11 12 15 9 20 20 13 23 24 23 24 24 14 25 26 25 26 26 16 27 28 27 28 28 17 29 30 29 30 30 18 19 19 13 31 32 31 32 32 14 33 34 33 34 34 21 35 35 22 36 36 21 22 22 20 37 37 20 38 38 104.0299 103.43 113.5571 104.1345 115.2763 115.0172 120.0473 118.4227 125.0025 122.0461 118.9725 118.9814 108.7029 108.214 110.3852 109.8526 111.8359 107.784 108.6981 109.0562 110.5395 109.0832 111.5198 107.9021 113.6012 108.863 109.2838 107.7356 109.9958 107.1461 113.6045 108.8687 109.2921 107.7512 109.9601 107.1494 119.989 120.0043 120.0066 112.0088 107.3605 107.7366 110.087 111.5569 107.9044 112.0064 107.3643 107.7315 110.0973 111.543 107.9126 119.9923 122.6366 117.3703 119.9925 120.2629 119.7446 119.9842 120.0177 119.9981 120.0011 117.9937 122.0052 120.0094 117.9678 122.0228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 7 4 6 7 4 5 7 3 3 3 3 3 3 3 3 8 8 9 9 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 11 11 11 27 27 27 28 28 28 12 12 12 29 29 29 30 30 30 6 6 19 19 6 6 18 18 15 15 35 35 15 15 36 36 10 10 22 22 10 10 21 21 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 6 6 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 15 15 20 20 20 20 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 11 11 11 12 12 12 15 15 15 13 23 24 14 25 26 18 19 21 22 21 22 16 27 28 16 27 28 16 27 28 17 29 30 17 29 30 17 29 30 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 34 21 35 21 35 22 36 22 36 20 37 20 37 20 38 20 38 18 37 18 37 19 38 19 38 -173.9036 -65.3342 60.0051 55.0008 -53.0462 179.9998 -175.6006 -67.1095 60.0058 160.0007 -80.7348 36.9949 179.9962 -61.1826 57.2883 -0.0053 -179.9553 0.0056 179.9942 179.9818 -0.0296 -59.0932 60.9447 177.6624 -177.3274 -57.2895 59.4282 63.0357 -176.9264 -60.2087 -59.0971 60.9667 177.6963 -177.9013 -57.8375 58.8921 63.0173 -176.919 -60.1894 -60.8586 179.7682 60.0042 178.467 59.0938 -60.6702 61.9953 -57.3779 -177.1419 -60.8591 179.7576 59.9855 178.4463 59.063 -60.7091 61.981 -57.4022 -177.1743 -179.9529 0.3737 -0.0029 -179.6763 179.95 -0.0676 0.0 179.9824 -0.0038 -179.8882 179.6865 -0.1978 0.0096 179.9847 -179.9729 0.0022 -179.998 -0.1184 0.0134 179.893 179.9951 0.021 -0.0163 -179.9904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 228 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 38 38 38 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= 15576 NPrTT= 76752 LenC2= 12903 LenP2D= 38647. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.70D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 118 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00212 0.00289 0.00342 0.00412 0.00458 0.00516 0.00558 0.00783 0.01009 0.01290 0.01936 0.02104 0.02141 0.02154 0.02188 0.02190 0.02237 0.02346 0.02711 0.03476 0.03579 0.04451 0.04807 0.04931 0.05108 0.05437 0.05514 0.05677 0.05786 0.05983 0.06330 0.08465 0.08696 0.09049 0.10029 0.10670 0.11272 0.11535 0.11821 0.12323 0.12841 0.13349 0.13494 0.14125 0.14642 0.14999 0.15299 0.15602 0.15889 0.16009 0.16180 0.16258 0.16691 0.17595 0.18905 0.21083 0.21350 0.21762 0.22147 0.22466 0.22598 0.22901 0.23866 0.23994 0.24338 0.24931 0.25042 0.26079 0.27543 0.27840 0.28688 0.29676 0.31339 0.32118 0.32420 0.33864 0.33955 0.34025 0.34167 0.34195 0.34265 0.34325 0.34349 0.34382 0.34507 0.34648 0.34999 0.35175 0.35185 0.35590 0.35877 0.36623 0.38025 0.41929 0.42308 0.43349 0.43660 0.43715 0.45491 0.46524 0.46862 0.47049 0.49160 0.49651 0.58844 0.66355 0.81343 RFO step: Lambda=-5.97379070D-08. 1 2 3 0.00130522 0.00000105 0.00000000 0.00000079 0.00000001 0.00000001 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 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 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 3.58445 3.59170 3.23279 3.22055 3.32896 2.98774 2.83484 2.83850 2.67386 2.44260 2.44271 2.79539 2.88663 2.08914 2.08660 2.88688 2.08462 2.08820 2.88909 2.09407 2.09059 2.88812 2.09435 2.09109 2.67849 2.67453 2.07747 2.07650 2.07715 2.07649 2.65946 2.06740 2.65446 2.06515 2.66887 2.67176 2.06553 2.06492 1.77160 1.71242 2.07802 1.83428 1.99641 2.02878 2.07596 2.10461 2.18886 2.16313 2.06058 2.05947 1.85119 1.90697 1.88640 1.93913 1.94957 1.92789 1.84527 1.88483 1.91152 1.95102 1.94537 1.92305 1.98832 1.90022 1.89326 1.88481 1.91920 1.87477 1.98948 1.89954 1.89213 1.88317 1.92314 1.87288 2.15090 2.00787 2.12351 1.93223 1.83231 1.83857 1.95744 1.95654 1.93910 1.93007 1.82861 1.83878 1.96018 1.96013 1.93769 2.07308 2.10230 2.10780 2.08430 2.07953 2.11935 2.07901 2.07700 2.12717 2.08357 2.11579 2.08381 2.07469 2.12179 2.08666 -3.08377 -1.21091 0.99116 0.78243 -0.99391 3.04323 2.85582 -1.60685 0.61968 -2.88057 -0.78901 1.30957 2.86019 -1.33224 0.76219 -0.52560 2.66122 0.01008 -3.13147 -3.13111 0.01053 -1.06129 1.04326 3.07829 -3.13172 -1.02718 1.00785 0.99005 3.09459 -1.15357 -1.12110 0.98163 3.01344 3.11539 -1.06506 0.96674 0.95460 3.05734 -1.19404 -1.14460 3.09840 0.90285 3.02544 0.98525 -1.21030 0.98477 -1.05542 3.03222 -1.12056 3.12674 0.92803 3.05075 1.01486 -1.18385 1.01112 -1.02477 3.05971 -3.09277 0.05111 0.00067 -3.13863 3.08819 -0.05759 -0.00895 3.12846 0.00676 -3.14138 -3.13712 -0.00208 0.00950 3.14073 -3.12781 0.00342 3.13548 0.00031 -0.00616 -3.14132 3.13944 0.00799 -0.00211 -3.13356 0.00000 0.00000 0.00005 0.00001 0.00003 -0.00003 0.00004 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00005 0.00007 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00038 0.00039 -0.00006 0.00002 -0.00012 -0.00014 -0.00013 -0.00015 0.00038 0.00034 0.00039 0.00033 0.00029 0.00034 0.00038 0.00034 0.00039 0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00013 0.00009 0.00013 0.00014 0.00010 0.00014 0.00013 0.00009 0.00012 -0.00003 -0.00007 -0.00003 -0.00001 -0.00005 -0.00001 0.00001 -0.00003 0.00001 0.00003 0.00000 -0.00006 -0.00009 -0.00002 0.00005 0.00006 0.00013 0.00003 -0.00001 0.00006 0.00002 -0.00004 0.00001 -0.00011 -0.00005 -0.00003 0.00000 -0.00001 0.00003 0.00004 -0.00002 0.00001 -0.00004 -0.00004 -0.00003 0.00006 -0.00003 -0.00003 -0.00002 0.00001 -0.00002 -0.00005 0.00002 0.00001 0.00002 0.00006 0.00003 0.00001 -0.00001 0.00003 -0.00001 0.00002 0.00002 0.00001 0.00005 0.00001 0.00000 0.00004 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00004 -0.00001 0.00000 0.00001 0.00005 0.00000 0.00008 0.00002 -0.00006 -0.00007 0.00002 0.00012 0.00022 0.00005 -0.00002 -0.00003 0.00003 0.00007 -0.00003 -0.00006 0.00004 -0.00003 0.00000 0.00005 0.00003 -0.00002 -0.00002 -0.00005 0.00006 -0.00007 0.00006 -0.00014 0.00006 0.00002 -0.00002 -0.00006 0.00004 -0.00005 0.00005 0.00004 0.00000 0.00001 -0.00001 0.00009 -0.00003 0.00000 -0.00005 0.00000 -0.00001 0.00004 0.00003 -0.00009 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00004 0.00005 0.00001 -0.00002 0.00001 -0.00002 0.00006 -0.00004 0.00001 0.00001 -0.00002 0.00117 0.00119 0.00115 0.00014 0.00011 0.00024 0.00003 0.00008 -0.00004 0.00005 0.00002 0.00001 -0.00055 -0.00054 -0.00054 -0.00099 -0.00104 -0.00076 -0.00077 -0.00046 -0.00047 0.00022 0.00003 0.00005 0.00015 -0.00004 -0.00001 0.00021 0.00002 0.00005 0.00021 0.00009 0.00012 0.00015 0.00003 0.00006 0.00024 0.00012 0.00015 0.00024 0.00025 0.00030 0.00039 0.00040 0.00044 0.00041 0.00042 0.00047 -0.00018 -0.00025 -0.00026 -0.00005 -0.00012 -0.00014 -0.00009 -0.00016 -0.00018 0.00002 0.00004 0.00007 0.00010 0.00003 0.00003 -0.00002 -0.00003 -0.00006 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0.00170 0.00161 0.00164 0.00013 0.00019 0.00027 -0.00019 -0.00014 -0.00026 -0.00029 -0.00028 -0.00028 -0.00012 -0.00016 -0.00015 -0.00105 -0.00103 -0.00088 -0.00091 -0.00059 -0.00062 0.00060 0.00037 0.00044 0.00048 0.00025 0.00032 0.00060 0.00037 0.00044 0.00023 0.00006 0.00011 0.00019 0.00002 0.00006 0.00027 0.00011 0.00015 0.00037 0.00034 0.00043 0.00053 0.00050 0.00058 0.00054 0.00051 0.00059 -0.00020 -0.00032 -0.00029 -0.00006 -0.00017 -0.00014 -0.00008 -0.00020 -0.00017 0.00005 0.00004 0.00002 0.00001 0.00001 0.00007 0.00004 0.00010 -0.00004 0.00001 -0.00003 0.00002 -0.00007 0.00006 -0.00014 0.00000 -0.00002 -0.00007 0.00000 -0.00005 0.00008 -0.00005 0.00005 -0.00008 3.58438 3.59166 3.23288 3.22056 3.32891 2.98772 2.83486 2.83848 2.67378 2.44262 2.44272 2.79541 2.88668 2.08916 2.08661 2.88689 2.08465 2.08818 2.88911 2.09407 2.09061 2.88816 2.09435 2.09109 2.67850 2.67454 2.07748 2.07651 2.07717 2.07650 2.65944 2.06741 2.65447 2.06517 2.66890 2.67173 2.06553 2.06493 1.77168 1.71236 2.07811 1.83419 1.99636 2.02880 2.07599 2.10469 2.18918 2.16318 2.06057 2.05944 1.85126 1.90706 1.88637 1.93907 1.94954 1.92786 1.84527 1.88489 1.91155 1.95097 1.94538 1.92301 1.98828 1.90020 1.89336 1.88466 1.91929 1.87479 1.98946 1.89948 1.89219 1.88309 1.92321 1.87291 2.15084 2.00789 2.12354 1.93232 1.83232 1.83858 1.95738 1.95651 1.93909 1.93015 1.82866 1.83867 1.96019 1.96012 1.93767 2.07308 2.10226 2.10785 2.08426 2.07951 2.11941 2.07901 2.07697 2.12720 2.08354 2.11585 2.08377 2.07470 2.12178 2.08666 -3.08207 -1.20930 0.99280 0.78256 -0.99372 3.04350 2.85562 -1.60699 0.61942 -2.88086 -0.78929 1.30928 2.86007 -1.33240 0.76203 -0.52666 2.66019 0.00920 -3.13238 -3.13170 0.00991 -1.06069 1.04363 3.07873 -3.13124 -1.02693 1.00818 0.99064 3.09496 -1.15313 -1.12087 0.98170 3.01354 3.11558 -1.06504 0.96681 0.95487 3.05744 -1.19389 -1.14422 3.09874 0.90328 3.02597 0.98574 -1.20972 0.98531 -1.05491 3.03281 -1.12076 3.12642 0.92774 3.05069 1.01469 -1.18399 1.01104 -1.02497 3.05954 -3.09272 0.05115 0.00069 -3.13862 3.08820 -0.05751 -0.00891 3.12856 0.00673 -3.14136 -3.13715 -0.00206 0.00943 3.14079 -3.12795 0.00342 3.13545 0.00024 -0.00616 -3.14137 3.13952 0.00794 -0.00206 -3.13364 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000012 0.006846 0.001305 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.175804e-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 1 2 3 3 3 3 4 5 6 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 16 17 4 5 6 7 11 12 15 10 10 20 13 23 24 14 25 26 16 27 28 17 29 30 18 19 31 32 33 34 21 35 22 36 21 22 37 38 1.8968 1.9006 1.7107 1.7042 1.7616 1.581 1.5001 1.5021 1.4149 1.2926 1.2926 1.4793 1.5275 1.1055 1.1042 1.5277 1.1031 1.105 1.5288 1.1081 1.1063 1.5283 1.1083 1.1066 1.4174 1.4153 1.0994 1.0988 1.0992 1.0988 1.4073 1.094 1.4047 1.0928 1.4123 1.4138 1.093 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 6 3 3 3 8 8 9 4 4 4 13 13 23 5 5 5 14 14 25 11 11 11 16 16 27 12 12 12 17 17 29 6 6 18 1 1 1 13 13 31 2 2 2 14 14 33 15 15 21 15 15 22 10 10 21 18 18 20 19 19 20 3 3 3 3 3 3 4 5 6 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 5 6 7 6 7 7 11 12 15 9 20 20 13 23 24 23 24 24 14 25 26 25 26 26 16 27 28 27 28 28 17 29 30 29 30 30 18 19 19 13 31 32 31 32 32 14 33 34 33 34 34 21 35 35 22 36 36 21 22 22 20 37 37 20 38 38 101.5049 98.1144 119.062 105.0966 114.3859 116.2404 118.9437 120.5854 125.4127 123.9382 118.0627 117.999 106.0651 109.2612 108.0825 111.1041 111.7023 110.4602 105.7265 107.9929 109.5219 111.7853 111.4615 110.1825 113.9225 108.8744 108.4756 107.9914 109.9622 107.4163 113.989 108.8356 108.4109 107.8978 110.1878 107.3081 123.2373 115.0425 121.668 110.7086 104.9838 105.3423 112.1529 112.1012 111.1025 110.5851 104.7715 105.3542 112.31 112.3074 111.0214 118.7787 120.4528 120.7683 119.4213 119.1483 121.4299 119.1187 119.0033 121.878 119.3795 121.2261 119.3934 118.8712 121.5693 119.5568 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 7 4 6 7 4 5 7 3 3 3 3 3 3 3 3 8 8 9 9 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 11 11 11 27 27 27 28 28 28 12 12 12 29 29 29 30 30 30 6 6 19 19 6 6 18 18 15 15 35 35 15 15 36 36 10 10 22 22 10 10 21 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 6 6 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 4 4 5 5 5 6 6 6 11 11 11 12 12 12 15 15 20 20 20 20 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 11 11 11 12 12 12 15 15 15 13 23 24 14 25 26 18 19 21 22 21 22 16 27 28 16 27 28 16 27 28 17 29 30 17 29 30 17 29 30 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 34 21 35 21 35 22 36 22 36 20 37 20 37 20 38 20 38 18 37 18 37 19 38 19 -176.6872 -69.38 56.7894 44.83 -56.9469 174.3645 163.6262 -92.0659 35.5052 -165.0446 -45.207 75.0326 163.8769 -76.3319 43.6701 -30.1149 152.4766 0.5774 -179.4202 -179.3993 0.6031 -60.8073 59.7742 176.3728 -179.4343 -58.8529 57.7458 56.7254 177.3069 -66.0944 -64.2343 56.2435 172.6572 178.4988 -61.0233 55.3903 54.6948 175.1726 -68.4137 -65.5805 177.5251 51.7297 173.3449 56.4505 -69.3449 56.4231 -60.4714 173.7333 -64.2034 179.1488 53.1719 174.7951 58.1474 -67.8295 57.9329 -58.7149 175.3082 -177.2027 2.9283 0.0386 -179.8305 176.9404 -3.2994 -0.5129 179.2473 0.3876 -179.9877 -179.7438 -0.1191 0.5441 179.9505 -179.2105 0.1959 179.6495 0.0178 -0.3529 -179.9846 179.8766 0.458 -0.121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 356.0112609999999 AuxInfo=1/0/N:13,14,21,22,18,19,16,17,11,12,20,15,1,2,10,8,9,7,4,5,6,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)(19,20)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,16.1,17.1,18.1,22.4/rA:38ClClP4OOOO1O1O1NCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;;;s8s9;s4;s5;s11;s12;s6;s1s13;s2s14;s15;s15;s10;s18s20;s19s20;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.297840 0.000000 4.610011 4.903784 0.000000 3.727348 5.917751 1.621807 0.000000 5.459998 3.727228 1.620909 2.555816 0.000000 3.923382 4.585047 1.615466 2.541062 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74381 1.22407 0.97353 1.01236 1.08019 0.92150 1.79457 1.79364 1.80062 0.22801 0.22804 0.22763 0.81939 0.80814 0.89452 0.77682 0.75547 0.93503 0.74381 1.22407 0.97360 1.01223 1.08072 0.92260 1.79430 1.79776 1.79671 0.22796 0.22775 0.22785 0.81629 0.85965 0.84643 0.79339 0.84624 0.82411 0.74217 1.22741 0.95294 1.02658 1.03596 0.11295 1.83058 1.83001 1.83462 0.16497 0.16538 0.16365 0.57727 0.56631 0.62132 0.30416 0.30175 0.14272 1.13217 0.85958 0.91720 0.95226 1.07731 1.11136 1.30848 0.31994 0.33933 0.51174 1.13222 0.85951 0.92100 0.96315 1.30302 1.10491 1.07917 0.50701 0.34481 0.28629 1.13207 0.85961 0.91177 0.94488 1.05234 1.24130 1.23483 0.26872 0.45007 0.43997 1.13258 0.85908 0.95973 0.99803 1.20127 1.17623 1.00150 0.46101 0.45513 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0.30525 0.80058 0.91208 0.91925 -0.06202 0.00146 -0.03260 1.17436 0.81398 0.75593 0.56644 0.93862 0.83588 0.85182 0.12386 0.16282 0.15429 1.17436 0.81405 0.75741 0.54404 0.92945 0.84037 0.85855 0.08908 0.17220 0.16345 0.51893 0.22854 0.51658 0.24109 0.51985 0.23835 0.51748 0.23388 0.51281 0.25738 0.51197 0.25224 0.51246 0.25729 0.51228 0.25438 0.51478 0.20707 0.51292 0.21061 0.51490 0.20577 0.51149 0.19848 0.51472 0.18061 0.51258 0.21323 0.50950 0.19885 0.50965 0.19653 8.7057 1.9923 -2.0156 9.1554 -165.3886 -138.3451 -161.9174 -1.9046 -6.3541 -3.4784 -10.1716 16.8719 -6.7004 -1.9046 -6.3541 -3.4784 255.5852 31.5551 23.1295 -21.5188 -4.5450 21.8464 -54.6778 -7.7722 24.7971 -27.4978 -8908.2704 -2951.9230 -1554.6793 -68.8989 16.6494 361.1859 -38.9667 46.0917 -10.3199 -1932.5462 -1611.3106 -790.5160 -111.3150 33.2473 119.4008 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.0112609999999 AuxInfo=1/0/N:13,14,21,22,18,19,16,17,11,12,20,15,1,2,10,8,9,7,4,5,6,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)(19,20)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,16.1,17.1,18.1,22.4/rA:38ClClP4OOOO1O1O1NCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;;;s8s9;s4;s5;s11;s12;s6;s1s13;s2s14;s15;s15;s10;s18s20;s19s20;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.664449 0.000000 5.383610 4.988147 0.000000 3.939417 5.788549 1.710720 0.000000 6.133880 3.974503 1.704242 2.644617 0.000000 5.089373 4.383707 1.761611 2.623086 2.751644 0.000000 6.543735 6.141300 1.581045 2.837946 2.762091 2.840044 0.000000 10.915652 7.684929 7.441694 8.837370 8.072269 6.402091 7.153880 0.000000 10.442270 6.885548 7.766136 8.975365 8.234081 6.363763 7.939245 2.281940 0.000000 10.051224 6.732347 6.920760 8.227352 7.491124 5.672842 6.904921 1.292570 1.292628 0.000000 3.316025 6.976030 2.767829 1.500131 4.074205 3.219225 3.451959 9.068410 9.248132 8.494504 0.000000 5.696592 3.300279 2.786703 3.049952 1.502071 3.276440 4.146604 8.861394 8.653719 8.104532 4.486430 0.000000 2.825975 7.925341 4.025984 2.419096 5.014746 4.610344 4.720924 10.587455 10.695157 9.986905 1.527539 5.166638 0.000000 7.105565 2.826820 4.025745 4.532495 2.415349 4.471371 5.155099 9.252654 8.992779 8.512708 5.994367 1.527671 6.643333 0.000000 6.258412 4.445625 2.827378 3.989356 3.650616 1.414948 3.382366 5.001503 5.000902 4.261861 4.444240 4.274929 5.904345 5.178592 0.000000 1.896807 7.590574 4.626062 2.938174 5.242961 4.976741 5.678500 11.210330 11.027458 10.463949 2.562169 4.944450 1.528840 6.356633 6.333622 0.000000 8.003454 1.900648 4.426682 5.355770 2.969673 4.524247 5.379131 8.228674 7.923738 7.500352 6.750712 2.562818 7.640247 1.528328 4.807598 7.469321 0.000000 7.323093 5.421498 3.292871 4.690258 4.235022 2.491904 3.152227 4.183114 4.811374 3.782900 5.043776 5.200445 6.564507 5.995620 1.417394 7.248166 5.508010 0.000000 6.552143 4.065377 4.022529 4.972725 4.547043 2.387571 4.772651 4.804877 4.177316 3.776499 5.401823 4.792668 6.767068 5.528744 1.415301 6.951690 4.971029 2.473542 0.000000 8.686268 5.684955 5.470739 6.753092 6.094212 4.194074 5.566309 2.378643 2.377902 1.479259 7.061114 6.715709 8.550658 7.244828 2.782604 9.016899 6.373024 2.434207 2.426908 0.000000 8.483028 5.972224 4.682916 6.083404 5.472852 3.752048 4.453376 2.776181 3.651386 2.493207 6.377747 6.369215 7.902436 6.990668 2.431095 8.564923 6.255030 1.407327 2.838097 1.412307 0.000000 7.824241 4.786470 5.223395 6.303392 5.722101 3.685894 5.716727 3.652297 2.773265 2.493035 6.661783 6.045922 8.068365 6.601757 2.435030 8.313262 5.797346 2.849519 1.404681 1.413832 2.470337 0.000000 4.290013 7.566089 2.894741 2.136991 4.403857 3.526826 3.030324 8.811843 9.252541 8.384789 1.105524 5.121753 2.184413 6.570263 4.551059 3.518395 7.221038 4.837724 5.676158 6.998969 6.142140 6.818719 0.000000 2.876433 6.767583 3.108724 2.120819 4.449236 2.913990 3.937258 8.601877 8.594519 7.937732 1.104183 4.715170 2.190893 6.229632 4.028999 2.822123 6.844665 4.780759 4.787123 6.531942 6.019009 6.020925 1.815161 0.000000 5.213542 4.263848 3.141627 2.823444 2.120568 3.864037 4.490004 9.807673 9.619438 9.057677 4.222966 1.103136 4.589381 2.191247 5.051680 4.226285 3.521966 5.980084 5.630018 7.635233 7.231597 6.948508 4.950859 4.592321 0.000000 5.200569 2.837175 2.919933 3.127414 2.141639 2.778719 4.423382 8.397062 7.968666 7.526873 4.375656 1.105027 5.151436 2.188640 3.733576 4.819769 2.804823 4.875056 4.008970 6.140251 5.977968 5.300758 5.107322 4.340760 1.810836 0.000000 3.799286 8.263281 4.165427 2.636464 4.991372 5.124048 4.674225 11.091251 11.344661 10.563931 2.157895 5.248072 1.108136 6.633531 6.434210 2.147530 7.725323 6.975789 7.416811 9.117209 8.353289 8.722239 2.502289 3.092727 4.568531 5.461079 0.000000 2.971673 8.862228 4.870880 3.384838 6.019363 5.303777 5.389348 10.956269 11.099599 10.391536 2.151352 6.225985 1.106291 7.718841 6.492075 2.171654 8.665413 7.073134 7.331451 9.001739 8.349612 8.565203 2.488097 2.551239 5.683601 6.139303 1.784855 0.000000 7.705686 3.801720 4.296052 4.820161 2.600261 5.100468 5.189547 9.786418 9.733594 9.158540 6.319496 2.157615 6.889896 1.108281 5.830786 6.715394 2.145964 6.466224 6.357556 7.901212 7.492346 7.405392 6.791825 6.724531 2.524877 3.090438 6.701226 7.982670 0.000000 7.159800 2.988449 4.894818 5.130576 3.379628 5.194736 6.140127 10.062468 9.601598 9.237718 6.541929 2.150824 7.022763 1.106558 5.949401 6.498851 2.174283 6.897243 6.123271 7.991576 7.867446 7.205703 7.241773 6.721382 2.481586 2.563303 7.048142 8.099761 1.783949 0.000000 2.425845 8.487247 5.619389 3.912986 6.133087 6.066744 6.604044 12.304480 12.117094 11.561748 3.520678 5.765817 2.193962 7.093983 7.430384 1.099352 8.308799 8.328641 8.039518 10.115944 9.653454 9.402615 4.360453 3.847684 4.923950 5.721625 2.487092 2.541990 7.376672 7.141668 0.000000 2.430690 6.690123 4.169850 2.571671 4.472185 4.579880 5.399278 10.953478 10.708905 10.169565 2.790606 3.983224 2.192928 5.337110 5.975015 1.098837 6.510229 6.968067 6.552296 8.706414 8.295368 7.948464 3.816687 3.084026 3.203581 3.912930 2.570891 3.099126 5.711483 5.424501 1.812697 0.000000 9.010449 2.426105 5.464250 6.395066 3.943965 5.606508 6.313606 8.802460 8.475008 8.111743 7.815127 3.522543 8.658545 2.195322 5.800836 8.445258 1.099182 6.414404 5.886058 7.106317 7.042066 6.574670 8.273946 7.935815 4.367953 3.828737 8.689460 9.701421 2.498217 2.536326 9.236422 7.451063 0.000000 8.143160 2.434317 3.918366 5.138606 2.625577 4.082672 4.629612 7.400547 7.342036 6.783637 6.486405 2.804901 7.525732 2.195022 4.195456 7.572635 1.098832 4.674247 4.543351 5.658662 5.393458 5.290036 6.803530 6.606271 3.836424 3.077631 7.593613 8.510391 2.561724 3.103698 8.474010 6.699937 1.811673 0.000000 7.402366 6.008107 2.958201 4.399833 4.056702 2.758445 2.337024 4.850598 5.786117 4.670631 4.725860 5.249997 6.225986 6.098386 2.185803 7.088990 5.770567 1.094023 3.461672 3.433188 2.180075 3.943450 4.327767 4.677968 5.923797 5.125754 6.500046 6.722098 6.401996 7.074367 8.130388 6.857445 6.675782 4.872358 0.000000 5.981846 3.649783 4.237460 4.892887 4.588310 2.568284 5.279604 5.786224 4.857316 4.672927 5.358856 4.489340 6.577884 5.240897 2.168882 6.525881 4.815909 3.451685 1.092830 3.431029 3.930429 2.183656 5.835295 4.672952 5.259698 3.540886 7.289066 7.176503 6.183717 5.660669 7.581594 6.071641 5.736822 4.629327 4.347292 0.000000 9.368137 6.882895 5.358973 6.810218 6.172465 4.665552 4.827168 2.430571 3.973437 2.690177 7.053992 7.204285 8.579101 7.775077 3.434462 9.365784 7.008445 2.184078 3.930710 2.169016 1.093031 3.449696 6.672311 6.778224 8.053113 6.914308 8.959204 8.978791 8.171937 8.707725 10.438765 9.136544 7.731311 6.064902 2.533645 5.023225 0.000000 8.302117 4.992206 6.171310 7.151151 6.552897 4.570644 6.769189 3.975499 2.429720 2.692070 7.500615 6.693078 8.846011 7.147860 3.438224 8.958685 6.273347 3.941831 2.185014 2.171889 3.450308 1.092710 7.740397 6.782105 7.599127 5.861389 9.555704 9.329256 8.025708 7.630958 10.028594 8.577084 6.964542 5.896408 5.035836 2.546611 4.334699 0.000000 0.2403800 0.1107703 0.0945665 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= 261 261 261 262 263 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 15576 NPrTT= 76752 LenC2= 12507 LenP2D= 36985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 5.59D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 258 258 258 258 259 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -2232.08659747290 -2231.43381457427 0.652782898630 -2229.78118925225 1.652625322023 -2229.78102367919 0.000165573060 -2204.08609321865 25.694930460531 -2209.98176283694 -5.895669618284 -2229.35730447088 -19.375541633939 -2227.91618809862 1.441116372253 -2232.64851322141 -4.732325122784 -2232.50901463318 0.139498588232 -2232.57973843731 -0.070723804132 -2232.73674719600 -0.157008758692 -2232.74088959064 -0.004142394638 -2232.76229148745 -0.021401896814 -2232.76297169703 -0.000680209581 -2232.76303151236 -0.000059815328 -2232.76304612371 -0.000014611347 -2232.76305140528 -0.000005281573 -2232.76306358199 -0.000012176710 -2232.76306720877 -0.000003626777 -2232.76306797397 -0.000000765203 -2232.76306802275 -0.000000048778 -2232.76306802875 -0.000000005995 -2232.76306802985 -0.000000001099 -2232.76306802990 -0.000000000056 -2232.76306802982 0.000000000078 -2232.76306803 26 2.226914326750e+03 -1.007473490717e+04 3.212893700107e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250466 IEndB= 250466 NGot= 402653184 MDV= 402495811 LenX= 402495811 LenY= 402419194 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.42507773e+00 7.83813968e-01 -7.92992221e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 17 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 -0.027032799 -0.028201312 -0.015284413 -0.028136837 -0.020555250 -0.023537496 0.017948569 0.014062235 0.018748826 0.022772787 0.025094743 -0.029120569 -0.010665578 0.033089584 0.018373091 -0.005240378 -0.041578520 -0.049143115 -0.017458990 -0.010082363 0.076962214 -0.021489663 0.032409628 0.034695385 -0.016436643 -0.033787006 -0.037011117 -0.001123658 0.000339336 0.000194433 0.020905197 -0.028486146 0.008721205 0.011044767 0.019160139 -0.035274805 -0.003190903 0.002143607 -0.000896003 -0.002050774 -0.002072684 0.003284548 -0.016699448 0.000416286 0.002068600 0.024878961 0.023494754 0.007862267 0.020236472 0.021237315 0.020505348 -0.012504785 0.007933773 0.007705294 0.005589136 -0.008141296 -0.008100319 0.021411958 0.001046638 0.001963569 0.003046274 0.009921016 0.010690678 0.005016647 -0.010432071 -0.011522333 0.002846852 -0.002293470 0.007086514 -0.003933150 -0.007271653 -0.004631552 0.007845492 -0.000947043 -0.003169117 -0.006496922 -0.003390350 -0.006118075 0.004479292 0.004839378 0.002326462 0.001354686 -0.006015665 0.001853103 0.004299216 0.003365605 0.004089611 0.001263073 -0.000303487 -0.006383391 0.004132018 -0.000886555 -0.002572133 -0.002813110 0.003906427 0.001422719 -0.000692018 0.004694628 -0.001312892 0.000633604 -0.002524165 0.004042680 0.004928765 0.002311084 0.004295071 0.004320079 -0.002081419 -0.002004204 -0.006602998 0.000301405 0.000114667 -0.006385190 -0.000717126 -0.000924751 0.076962214 0.016748926 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2232.81814374620 -2232.81815438006 -0.000010633860 -2232.81815430738 0.000000072683 -2232.81815444630 -0.000000138914 -2232.81815446053 -0.000000014232 -2232.81815446303 -0.000000002501 -2232.81815446626 -0.000000003227 -2232.81815446658 -0.000000000321 -2232.81815446648 0.000000000094 -2232.81815447 9 2.224682306400e+03 -9.811823499936e+03 3.083342828281e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250466 IEndB= 250466 NGot= 402653184 MDV= 402495811 LenX= 402495811 LenY= 402419194 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.698036 -100.696991 -76.553434 -18.836591 -18.827908 -18.827716 -18.797120 -18.797092 -18.783286 -14.208572 -10.008294 -9.985951 -9.985517 -9.976624 -9.971991 -9.970896 -9.944363 -9.944225 -9.939572 -9.939300 -9.938726 -9.937730 -9.176668 -9.175680 -7.002199 -7.001307 -6.988992 -6.988718 -6.987980 -6.987623 -6.521839 -4.738435 -4.737966 -4.737656 -1.106140 -1.022099 -0.978746 -0.964031 -0.950618 -0.917724 -0.820893 -0.789461 -0.787830 -0.744892 -0.729919 -0.722990 -0.715447 -0.661999 -0.643078 -0.640140 -0.597875 -0.586744 -0.561006 -0.559831 -0.538139 -0.513138 -0.501018 -0.490551 -0.466447 -0.466066 -0.463345 -0.458894 -0.444379 -0.437864 -0.430703 -0.425699 -0.417643 -0.415395 -0.410785 -0.403918 -0.397508 -0.386381 -0.380226 -0.376959 -0.364372 -0.361924 -0.352473 -0.348547 -0.343114 -0.338328 -0.329935 -0.327375 -0.319673 -0.296711 -0.285305 -0.280979 -0.270952 -0.268221 -0.266167 -0.265336 -0.263396 -0.261628 -0.258196 -0.254230 -0.243516 -0.235420 -0.135785 -0.094751 -0.070086 -0.047350 -0.040782 -0.040154 -0.017869 -0.015032 0.025922 0.054080 0.055434 0.068363 0.075262 0.082345 0.085373 0.089067 0.092309 0.097832 0.101330 0.110047 0.121194 0.127125 0.133786 0.137996 0.144191 0.149389 0.150872 0.153141 0.158106 0.160327 0.162242 0.171396 0.175273 0.180626 0.191564 0.199383 0.210912 0.216269 0.232271 0.236468 0.241480 0.257062 0.257767 0.263770 0.272901 0.276838 0.285041 0.288693 0.295987 0.300270 0.307192 0.307472 0.315051 0.320310 0.325580 0.333399 0.340012 0.344035 0.350598 0.352829 0.356997 0.375940 0.377458 0.381352 0.388553 0.395015 0.395967 0.403921 0.412738 0.421595 0.435820 0.443238 0.452022 0.463798 0.477851 0.502288 0.524533 0.528770 0.537677 0.552445 0.573848 0.581854 0.597464 0.605847 0.613912 0.623395 0.637935 0.651202 0.665460 0.671046 0.675412 0.686877 0.690147 0.702112 0.706497 0.726773 0.732433 0.738203 0.755703 0.761583 0.769810 0.797417 0.813928 0.818405 0.833320 0.849967 0.857121 0.869308 0.869515 0.884323 0.894456 0.899461 0.905860 0.908460 0.932665 0.952349 0.971424 1.001214 1.015059 1.017349 1.027088 1.046195 1.053720 1.077324 1.086345 1.094428 1.098029 1.100999 1.122210 1.146401 1.156938 1.179233 1.195508 1.208046 1.255382 1.284763 1.301893 1.339738 1.364304 1.437917 1.513748 1.536964 1.555325 1.657396 1.745338 1.777412 4.634067 4.653595 4.722804 5.894218 5.899134 5.901505 5.919336 5.921234 5.929778 6.239246 8.640259 8.651741 22.225787 22.428996 22.439415 22.495243 22.530325 22.541923 22.543773 22.588392 22.606096 22.611173 22.675599 22.740282 31.345663 41.407457 41.445241 41.462389 41.480908 41.543333 41.557407 166.600065 217.511023 217.523074 137.017159 137.017154 106.133450 29.116256 29.117297 29.117544 29.116592 29.117189 29.118273 22.046883 15.957709 15.959607 15.959352 15.954716 15.958434 15.958437 15.954216 15.954812 15.954318 15.956901 15.956834 15.954131 21.398358 21.398263 20.480093 20.479905 20.497169 20.497622 20.497140 20.497693 15.610446 14.677918 14.676680 14.674276 2.494280 2.478450 2.654757 2.667903 2.817484 2.842799 1.624389 2.089284 2.148334 1.969994 2.152237 2.160010 1.640834 2.136954 1.985205 1.859400 1.852533 1.799214 1.685838 1.728601 1.574680 1.663138 1.621634 2.339506 1.550287 1.684578 1.200222 1.231136 1.386284 1.363446 2.083991 1.416832 1.889974 1.719661 1.234138 1.543797 1.630181 1.589169 1.576734 1.481379 1.413668 1.561812 1.778687 1.641310 1.721212 1.650449 2.006651 1.830879 1.946166 2.095123 2.152722 2.249963 2.286592 1.978556 2.334886 2.338315 2.274552 2.301056 1.714282 2.385954 1.741479 2.584745 2.490337 3.445218 1.457461 1.984554 2.381258 2.397457 2.777992 2.655082 2.286177 2.028794 2.330635 2.427387 1.861206 1.381502 1.439650 1.186512 1.436777 1.648663 1.783208 1.427245 1.503526 1.748666 1.201268 1.260631 1.469013 1.365977 1.277379 1.331750 1.626165 1.799960 2.176995 1.546848 1.734881 1.613530 1.322960 1.615549 1.823264 1.891817 1.425354 1.484831 1.835442 1.286654 1.645116 1.441248 1.521716 1.462083 1.452168 1.608359 1.963252 1.486058 1.753107 1.614509 1.741958 1.721573 1.553494 1.453306 1.603070 1.713850 1.673959 1.677532 1.711373 2.655979 1.669604 2.055152 2.333071 1.961392 2.471682 2.256785 2.248915 2.020928 2.250772 2.214104 2.184848 1.830178 2.278944 2.272015 2.268942 2.108809 2.613687 2.589918 2.813026 3.386872 2.826976 2.579628 2.315713 2.294387 2.605009 2.763778 2.698074 2.626977 2.663782 2.993251 2.419285 2.922360 2.836159 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74383 1.22404 0.97388 1.01259 1.08008 0.93090 1.79929 1.79462 1.79353 0.22811 0.22845 0.22853 0.87357 0.81460 0.80031 0.91153 0.81914 0.81857 0.74383 1.22404 0.97391 1.01246 1.08054 0.93019 1.79866 1.79747 1.79127 0.22814 0.22816 0.22870 0.86532 0.85114 0.77199 0.92174 0.87743 0.75436 0.74228 1.22726 0.95489 1.02561 1.05043 0.22370 1.82823 1.82802 1.83128 0.16580 0.16585 0.16436 0.53825 0.53573 0.58267 0.29969 0.28843 0.14260 1.13243 0.85937 0.93510 0.97425 1.09041 1.04163 1.26832 0.41363 0.32044 0.50526 1.13245 0.85933 0.93908 0.96934 1.29017 1.03960 1.06585 0.51031 0.37133 0.33468 1.13237 0.85936 0.93445 0.95761 1.00729 1.21918 1.19231 0.27696 0.48947 0.47079 1.13274 0.85899 0.96998 1.01224 1.18510 1.18942 0.93359 0.48617 0.48633 0.32903 1.13276 0.85883 0.99105 0.93029 1.28769 1.04853 0.94967 0.41122 0.37418 0.22701 1.13276 0.85883 0.99103 0.93041 1.23449 1.04660 1.00470 0.38249 0.37337 0.25710 1.15967 0.83047 0.89488 0.64641 1.00414 0.96226 0.94168 0.18046 0.31027 0.04734 1.17446 0.81418 0.74994 0.62639 0.91627 0.66751 0.98389 0.09166 0.02797 0.17582 1.17447 0.81414 0.75121 0.62244 0.95885 0.91731 0.68991 0.16360 0.08846 0.04284 1.17427 0.81425 0.72848 0.60093 0.86698 0.93817 0.86978 0.08303 0.21430 0.07200 1.17427 0.81424 0.72806 0.60450 0.86067 0.87356 0.94114 0.05191 0.10365 0.21496 1.17451 0.81401 0.77952 0.32235 0.73630 0.80423 0.96907 -0.04885 0.19516 -0.10730 1.17447 0.81414 0.73501 0.76736 0.91984 0.85866 0.80225 0.22263 0.17733 0.09449 1.17447 0.81414 0.73591 0.76745 0.86516 0.89908 0.81479 0.11297 0.21661 0.16568 1.17434 0.81410 0.75052 0.55566 0.92484 0.77747 0.93061 0.03805 0.23453 0.09753 1.17436 0.81409 0.75305 0.55487 0.91260 0.77804 0.93317 0.05628 0.22808 0.12840 1.17438 0.81404 0.76756 0.35896 0.77413 0.85112 0.95397 -0.06209 0.22041 -0.23657 1.17439 0.81404 0.75620 0.56830 0.91986 0.74091 0.94949 0.09287 0.20805 0.11661 1.17439 0.81407 0.75757 0.55364 0.92887 0.74300 0.93988 0.10660 0.20938 0.10438 0.51318 0.24666 0.50914 0.23645 0.51424 0.24537 0.50890 0.24438 0.50651 0.26272 0.50650 0.25505 0.50587 0.25910 0.50671 0.25726 0.51149 0.21535 0.50879 0.21043 0.51131 0.21460 0.50775 0.20075 0.50358 0.18985 0.50869 0.22198 0.50572 0.20519 0.50595 0.20267 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 Cl Cl 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 -0.075567 -0.079342 1.404935 -0.540849 -0.512144 -0.539793 -0.583590 -0.211231 -0.211784 0.022410 -0.228100 -0.223217 -0.362193 -0.366957 0.361002 -0.566185 -0.566257 -0.297655 -0.332945 0.384100 -0.340711 -0.331778 0.240161 0.254417 0.240392 0.246721 0.230775 0.238448 0.235030 0.236035 0.273157 0.280775 0.274086 0.291504 0.306563 0.269321 0.289087 0.291380 0.00000 3.36661645e+00 1.01228133e+00 -2.67901897e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.5571 2.5730 -0.6809 8.9614 -169.0415 -139.0685 -163.7257 -3.7283 3.8498 -7.9592 -11.7629 18.2100 -6.4471 -3.7283 3.8498 -7.9592 251.3254 49.5436 73.5643 -17.6741 47.0092 29.2423 -72.3601 -18.5643 37.6186 -53.5478 -10417.5659 -3193.1891 -2061.5560 -388.4589 724.7580 182.5622 189.5632 503.2893 265.0042 -2230.7905 -2061.2589 -986.9949 -24.7045 185.8469 85.3084 0 -2232.8181545 8.613E-9 1.726E-5 -8.7454512,13.538723,-4.7932718,-2.7718788,2.8622337,-5.9174548 C01[X(C12H16Cl2N1O6P1)] 3.3666165 1.0122813 -0.2679019 @ -0.000004266 0.000000230 -0.000008029 -0.000006358 0.000001762 0.000001908 -0.000018414 0.000031872 0.000044285 0.000039628 0.000028319 -0.000003109 0.000029675 -0.000013827 0.000006430 -0.000046152 -0.000063493 0.000036966 -0.000001010 0.000009558 -0.000027403 0.000009330 -0.000018067 0.000017640 0.000007264 0.000001895 -0.000005695 -0.000028053 0.000051405 -0.000006149 -0.000020645 -0.000028716 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-0.000001676 -0.000005961 356.0112609999999 AuxInfo=1/0/N:13,14,21,22,18,19,16,17,11,12,20,15,1,2,10,8,9,7,4,5,6,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)(19,20)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,16.1,17.1,18.1,22.4/rA:38ClClP4OOOO1O1O1NCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;;;s8s9;s4;s5;s11;s12;s6;s1s13;s2s14;s15;s15;s10;s18s20;s19s20;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000084581 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H16Cl2NO6P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 356.0112609999999 0 1 AuxInfo=1/0/N:13,14,21,22,18,19,16,17,11,12,20,15,1,2,10,8,9,7,4,5,6,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)(19,20)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,16.1,17.1,18.1,22.4/rA:38ClClP4OOOO1O1O1NCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;;;s8s9;s4;s5;s11;s12;s6;s1s13;s2s14;s15;s15;s10;s18s20;s19s20;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1725.inp" -scrdir="/scratch/" chk=000084581-Freq.chk nprocshared=4 mem=3GB #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 000084581 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 35 35 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 34.9688527 34.9688527 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 3 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000267 0.000063 0.093021 0.027698 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.505513e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2270.9802403744 276 628 276 96 96 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 38 38 38 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 0 356.0112609999999 AuxInfo=1/0/N:13,14,21,22,18,19,16,17,11,12,20,15,1,2,10,8,9,7,4,5,6,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)(19,20)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,16.1,17.1,18.1,22.4/rA:38ClClP4OOOO1O1O1NCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;;;s8s9;s4;s5;s11;s12;s6;s1s13;s2s14;s15;s15;s10;s18s20;s19s20;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.664449 0.000000 5.383610 4.988148 0.000000 3.939416 5.788549 1.710720 0.000000 6.133880 3.974503 1.704242 2.644617 0.000000 5.089373 4.383707 1.761611 2.623086 2.751643 0.000000 6.543735 6.141299 1.581044 2.837946 2.762090 2.840044 0.000000 10.915652 7.684929 7.441694 8.837370 8.072269 6.402091 7.153880 0.000000 10.442270 6.885549 7.766137 8.975364 8.234082 6.363763 7.939245 2.281939 0.000000 10.051225 6.732347 6.920761 8.227352 7.491125 5.672842 6.904921 1.292569 1.292628 0.000000 3.316025 6.976030 2.767828 1.500131 4.074205 3.219225 3.451959 9.068410 9.248132 8.494504 0.000000 5.696592 3.300280 2.786704 3.049952 1.502070 3.276441 4.146604 8.861395 8.653720 8.104532 4.486430 0.000000 2.825974 7.925342 4.025984 2.419096 5.014746 4.610345 4.720924 10.587456 10.695158 9.986905 1.527540 5.166638 0.000000 7.105565 2.826820 4.025745 4.532496 2.415350 4.471371 5.155098 9.252654 8.992779 8.512709 5.994367 1.527671 6.643333 0.000000 6.258412 4.445626 2.827379 3.989356 3.650616 1.414948 3.382366 5.001502 5.000902 4.261861 4.444240 4.274930 5.904346 5.178592 0.000000 1.896806 7.590574 4.626062 2.938174 5.242960 4.976741 5.678500 11.210330 11.027458 10.463949 2.562169 4.944449 1.528840 6.356633 6.333622 0.000000 8.003454 1.900648 4.426683 5.355770 2.969674 4.524247 5.379131 8.228674 7.923739 7.500352 6.750712 2.562818 7.640247 1.528329 4.807598 7.469321 0.000000 7.323093 5.421498 3.292871 4.690257 4.235022 2.491904 3.152227 4.183115 4.811374 3.782901 5.043776 5.200444 6.564508 5.995620 1.417394 7.248165 5.508010 0.000000 6.552143 4.065377 4.022529 4.972725 4.547042 2.387571 4.772651 4.804877 4.177316 3.776499 5.401823 4.792669 6.767069 5.528744 1.415300 6.951690 4.971029 2.473541 0.000000 8.686268 5.684956 5.470740 6.753092 6.094213 4.194074 5.566309 2.378643 2.377902 1.479259 7.061114 6.715710 8.550659 7.244828 2.782604 9.016899 6.373024 2.434207 2.426908 0.000000 8.483028 5.972225 4.682916 6.083404 5.472852 3.752048 4.453376 2.776181 3.651386 2.493208 6.377747 6.369216 7.902436 6.990668 2.431095 8.564923 6.255030 1.407328 2.838097 1.412307 0.000000 7.824241 4.786470 5.223395 6.303391 5.722101 3.685893 5.716727 3.652297 2.773265 2.493036 6.661783 6.045922 8.068365 6.601757 2.435029 8.313261 5.797346 2.849518 1.404680 1.413832 2.470337 0.000000 4.290012 7.566089 2.894740 2.136990 4.403856 3.526826 3.030324 8.811844 9.252541 8.384790 1.105524 5.121753 2.184413 6.570263 4.551060 3.518394 7.221038 4.837724 5.676158 6.998970 6.142140 6.818719 0.000000 2.876432 6.767583 3.108724 2.120818 4.449236 2.913990 3.937258 8.601878 8.594519 7.937732 1.104182 4.715170 2.190894 6.229632 4.028999 2.822122 6.844665 4.780759 4.787123 6.531942 6.019009 6.020925 1.815161 0.000000 5.213542 4.263848 3.141627 2.823445 2.120567 3.864037 4.490004 9.807673 9.619439 9.057677 4.222966 1.103135 4.589381 2.191246 5.051681 4.226286 3.521966 5.980084 5.630018 7.635233 7.231597 6.948508 4.950859 4.592321 0.000000 5.200569 2.837175 2.919934 3.127414 2.141639 2.778719 4.423382 8.397061 7.968666 7.526873 4.375656 1.105028 5.151437 2.188641 3.733576 4.819769 2.804823 4.875055 4.008970 6.140251 5.977968 5.300758 5.107322 4.340760 1.810837 0.000000 3.799286 8.263281 4.165427 2.636464 4.991371 5.124048 4.674225 11.091251 11.344661 10.563931 2.157895 5.248071 1.108135 6.633530 6.434211 2.147529 7.725323 6.975789 7.416810 9.117209 8.353289 8.722238 2.502289 3.092727 4.568531 5.461079 0.000000 2.971673 8.862229 4.870880 3.384839 6.019363 5.303778 5.389349 10.956270 11.099600 10.391537 2.151353 6.225985 1.106291 7.718841 6.492076 2.171654 8.665413 7.073134 7.331451 9.001740 8.349613 8.565203 2.488097 2.551239 5.683601 6.139303 1.784856 0.000000 7.705686 3.801720 4.296052 4.820162 2.600262 5.100468 5.189547 9.786418 9.733594 9.158540 6.319496 2.157614 6.889896 1.108280 5.830787 6.715393 2.145964 6.466224 6.357556 7.901213 7.492346 7.405391 6.791824 6.724530 2.524876 3.090438 6.701226 7.982670 0.000000 7.159800 2.988449 4.894818 5.130576 3.379629 5.194736 6.140127 10.062468 9.601598 9.237718 6.541930 2.150824 7.022764 1.106558 5.949402 6.498851 2.174282 6.897243 6.123271 7.991577 7.867446 7.205703 7.241773 6.721382 2.481586 2.563303 7.048142 8.099761 1.783949 0.000000 2.425845 8.487247 5.619389 3.912987 6.133087 6.066745 6.604045 12.304481 12.117095 11.561749 3.520679 5.765817 2.193962 7.093983 7.430385 1.099353 8.308800 8.328641 8.039518 10.115945 9.653455 9.402615 4.360454 3.847684 4.923950 5.721626 2.487093 2.541990 7.376672 7.141668 0.000000 2.430690 6.690124 4.169849 2.571671 4.472185 4.579881 5.399279 10.953479 10.708905 10.169566 2.790607 3.983224 2.192928 5.337110 5.975016 1.098837 6.510229 6.968067 6.552296 8.706415 8.295368 7.948464 3.816687 3.084026 3.203581 3.912930 2.570890 3.099126 5.711482 5.424501 1.812698 0.000000 9.010449 2.426105 5.464251 6.395066 3.943966 5.606508 6.313606 8.802460 8.475009 8.111743 7.815128 3.522543 8.658545 2.195322 5.800836 8.445258 1.099182 6.414403 5.886059 7.106317 7.042066 6.574670 8.273945 7.935815 4.367953 3.828738 8.689460 9.701421 2.498217 2.536326 9.236422 7.451063 0.000000 8.143160 2.434317 3.918366 5.138606 2.625578 4.082672 4.629611 7.400546 7.342035 6.783637 6.486404 2.804902 7.525732 2.195022 4.195456 7.572635 1.098833 4.674246 4.543350 5.658662 5.393458 5.290035 6.803530 6.606270 3.836424 3.077631 7.593612 8.510392 2.561725 3.103698 8.474011 6.699937 1.811673 0.000000 7.402366 6.008107 2.958202 4.399832 4.056702 2.758444 2.337024 4.850599 5.786118 4.670631 4.725860 5.249998 6.225986 6.098386 2.185803 7.088989 5.770567 1.094024 3.461672 3.433188 2.180075 3.943450 4.327767 4.677968 5.923797 5.125754 6.500045 6.722099 6.401996 7.074368 8.130388 6.857445 6.675783 4.872357 0.000000 5.981846 3.649784 4.237460 4.892886 4.588310 2.568284 5.279603 5.786224 4.857316 4.672927 5.358855 4.489341 6.577885 5.240897 2.168881 6.525881 4.815910 3.451684 1.092830 3.431029 3.930429 2.183655 5.835295 4.672952 5.259699 3.540887 7.289066 7.176503 6.183717 5.660670 7.581595 6.071642 5.736823 4.629327 4.347292 0.000000 9.368137 6.882895 5.358974 6.810218 6.172465 4.665552 4.827168 2.430571 3.973437 2.690177 7.053992 7.204286 8.579102 7.775077 3.434462 9.365784 7.008446 2.184078 3.930710 2.169016 1.093030 3.449696 6.672312 6.778225 8.053113 6.914308 8.959204 8.978792 8.171938 8.707725 10.438766 9.136545 7.731312 6.064902 2.533646 5.023225 0.000000 8.302117 4.992206 6.171311 7.151151 6.552896 4.570644 6.769189 3.975500 2.429721 2.692071 7.500615 6.693078 8.846011 7.147860 3.438223 8.958684 6.273347 3.941831 2.185014 2.171890 3.450309 1.092711 7.740397 6.782105 7.599127 5.861388 9.555704 9.329256 8.025707 7.630958 10.028595 8.577084 6.964542 5.896407 5.035837 2.546610 4.334699 0.000000 C12H16Cl2NO6P 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 0 356.0112609999999 AuxInfo=1/0/N:13,14,21,22,18,19,16,17,11,12,20,15,1,2,10,8,9,7,4,5,6,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)(13,14)(16,17)(19,20)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,16.1,17.1,18.1,22.4/rA:38ClClP4OOOO1O1O1NCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;;;s8s9;s4;s5;s11;s12;s6;s1s13;s2s14;s15;s15;s10;s18s20;s19s20;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2403800 0.1107703 0.0945665 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= 15576 NPrTT= 76752 LenC2= 12507 LenP2D= 36985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 5.59D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 257 258 258 258 258 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -2232.12748479732 -2231.70534460492 0.422140192395 -2232.31447326434 -0.609128659415 -2232.45944570340 -0.144972439066 -2232.77414850291 -0.314702799509 -2232.71677214654 0.057376356371 -2232.73696790060 -0.020195754057 -2232.81664901640 -0.079681115803 -2232.81808910135 -0.001440084947 -2232.81820648981 -0.000117388462 -2232.81822513769 -0.000018647884 -2232.81813264041 0.000092497287 -2232.81813358647 -0.000000946065 -2232.81812917526 0.000004411206 -2232.81813372815 -0.000004552881 -2232.81813533081 -0.000001602664 -2232.81813579448 -0.000000463672 -2232.81813579585 -0.000000001363 -2232.81813579617 -0.000000000329 -2232.81813579625 -0.000000000077 -2232.81813579612 0.000000000131 -2232.81813580 21 2.224682318138e+03 -9.811823702308e+03 3.083343008000e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 250918 IEndB= 250918 NGot= 402653184 MDV= 402495359 LenX= 402495359 LenY= 402418742 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652524 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 5.71D+02 1.83D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 2.20D+02 2.24D+00. 114 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 1.01D+00 9.74D-02. 114 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 9.57D-04 3.50D-03. 90 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 1.83D-07 3.77D-05. 16 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 1.95D-11 6.10D-07. 2 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 6.49D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 564 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.891 -20.674 156.947 17.535 7.823 193.583 455.407 -53.693 243.736 27.008 39.644 464.649 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4466.400S 2017-06-14T21:19:53.000+02:00 -100.69801 -100.69699 -76.55345 -18.83659 -18.82792 -18.82773 -18.79712 -18.79709 -18.78331 -14.20857 -10.00829 -9.98595 -9.98552 -9.97662 -9.97199 -9.97088 -9.94436 -9.94422 -9.93957 -9.93930 -9.93873 -9.93772 -9.17665 -9.17567 -7.00218 -7.00130 -6.98897 -6.98870 -6.98798 -6.98762 -6.52185 -4.73845 -4.73798 -4.73767 -1.10614 -1.02210 -0.97875 -0.96404 -0.95062 -0.91774 -0.82089 -0.78946 -0.78782 -0.74489 -0.72992 -0.72299 -0.71544 -0.66200 -0.64308 -0.64014 -0.59787 -0.58674 -0.56100 -0.55983 -0.53814 -0.51314 -0.50102 -0.49055 -0.46645 -0.46606 -0.46335 -0.45889 -0.44438 -0.43787 -0.43070 -0.42570 -0.41765 -0.41539 -0.41078 -0.40392 -0.39751 -0.38638 -0.38023 -0.37696 -0.36437 -0.36192 -0.35247 -0.34854 -0.34311 -0.33832 -0.32994 -0.32737 -0.31967 -0.29671 -0.28531 -0.28099 -0.27096 -0.26822 -0.26615 -0.26533 -0.26338 -0.26162 -0.25819 -0.25423 -0.24352 -0.23542 -0.13579 -0.09476 -0.07008 -0.04735 -0.04078 -0.04015 -0.01787 -0.01503 0.02590 0.05408 0.05544 0.06836 0.07527 0.08234 0.08537 0.08908 0.09231 0.09783 0.10133 0.11005 0.12119 0.12713 0.13379 0.13800 0.14419 0.14940 0.15087 0.15314 0.15811 0.16033 0.16225 0.17139 0.17527 0.18062 0.19157 0.19939 0.21091 0.21626 0.23233 0.23648 0.24150 0.25709 0.25779 0.26378 0.27290 0.27685 0.28501 0.28869 0.29597 0.30028 0.30718 0.30748 0.31504 0.32033 0.32560 0.33341 0.34000 0.34404 0.35064 0.35281 0.35703 0.37592 0.37746 0.38140 0.38857 0.39503 0.39597 0.40390 0.41272 0.42158 0.43580 0.44325 0.45200 0.46380 0.47783 0.50226 0.52452 0.52874 0.53768 0.55243 0.57382 0.58185 0.59744 0.60584 0.61390 0.62336 0.63791 0.65121 0.66544 0.67103 0.67541 0.68685 0.69016 0.70208 0.70651 0.72676 0.73242 0.73819 0.75574 0.76158 0.76981 0.79743 0.81394 0.81839 0.83333 0.84993 0.85711 0.86930 0.86952 0.88434 0.89446 0.89945 0.90586 0.90846 0.93268 0.95235 0.97144 1.00122 1.01511 1.01737 1.02708 1.04620 1.05374 1.07733 1.08635 1.09444 1.09803 1.10100 1.12219 1.14638 1.15693 1.17924 1.19551 1.20805 1.25541 1.28476 1.30189 1.33977 1.36431 1.43790 1.51374 1.53696 1.55529 1.65739 1.74533 1.77739 4.63405 4.65361 4.72279 5.89423 5.89915 5.90148 5.91936 5.92129 5.92979 6.23923 8.64025 8.65176 22.22579 22.42900 22.43942 22.49525 22.53033 22.54193 22.54378 22.58840 22.60609 22.61117 22.67561 22.74029 31.34567 41.40745 41.44524 41.46237 41.48090 41.54333 41.55741 166.60005 217.51103 217.52310 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 Cl Cl 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 -0.075592 -0.079329 1.404612 -0.540825 -0.512073 -0.539723 -0.583500 -0.211230 -0.211801 0.022384 -0.228134 -0.223264 -0.362177 -0.366904 0.361009 -0.566169 -0.566238 -0.297965 -0.332717 0.384210 -0.340712 -0.331794 0.240188 0.254434 0.240407 0.246734 0.230769 0.238457 0.235044 0.236026 0.273151 0.280786 0.274063 0.291496 0.306624 0.269298 0.289091 0.291366 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl P O O O O O O N C C C C C C C C C C C C -0.075592 -0.079329 1.404612 -0.540825 -0.512073 -0.539723 -0.583500 -0.211230 -0.211801 0.022384 0.266488 0.263877 0.107049 0.104166 0.361009 -0.012232 -0.000680 0.008659 -0.063419 0.384210 -0.051622 -0.040429 0.00000 -3.35338780e+00 1.00470599e+00 -4.19347809e-01 2.70890607e+02 -2.06741053e+01 1.56946783e+02 1.75346600e+01 7.82303805e+00 1.93582588e+02 -8.0542 -5.3339 -0.0019 -0.0013 0.0018 3.8702 6.6537 10.8361 11.2853 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.7558 10.3019 11.2199 11.6447 25.5669 30.9937 48.8500 58.0887 70.1378 72.5777 101.7277 120.6472 128.1184 151.3341 168.7671 191.7370 194.6090 207.3756 237.0193 245.6100 274.8526 308.7496 314.9484 321.3504 362.1160 379.4382 408.7149 414.8700 427.2027 472.5745 481.6903 493.3050 506.1042 553.5012 598.2464 602.4608 624.2706 649.2962 664.2840 684.8559 712.8672 732.7174 777.2433 797.8381 810.1900 833.0675 836.0231 867.2706 881.4699 883.7010 906.9453 912.0556 980.4413 992.0097 993.0424 998.5336 1000.9171 1033.8391 1036.8636 1065.7256 1093.4653 1107.9906 1108.8659 1108.9563 1145.9042 1147.5838 1164.4961 1183.6933 1188.5709 1197.3688 1223.1860 1262.4021 1266.7808 1292.1563 1297.3628 1297.8903 1358.0591 1359.1797 1363.7170 1370.1600 1372.1751 1399.9267 1425.5049 1430.7917 1431.3964 1446.4838 1452.3456 1471.4762 1471.9295 1473.1533 1592.1651 1602.8291 2995.4088 2995.5260 3009.3227 3017.0655 3056.9746 3057.6073 3071.0159 3073.2647 3087.4129 3094.2210 3153.4553 3156.5340 3162.3315 3175.1432 3185.8759 3193.4376 11.0054 6.9262 11.3468 5.3131 8.2105 6.8228 5.5646 8.6916 7.0724 7.0199 6.9980 5.1795 6.9471 3.4401 3.5972 3.2362 8.6122 4.1870 5.8520 5.9776 7.0117 5.1027 3.3318 3.3768 3.9005 6.6200 3.8305 3.0010 4.5052 4.3000 3.5548 3.5289 7.2394 7.5571 4.3016 4.2268 7.4091 6.9096 4.6598 7.1669 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