Gaussian 09 GINC-KIMIK2154 CBGUSER 000158779 EM64L-G09RevD.01 1-Sep-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 253.98886099999987 0 1 AuxInfo=1/0/N:12,13,14,15,7,8,9,10,11,1,2,5,6,4,3/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)/CRV:14.1,15.4/rA:36ClClP4O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s5;s6;s6;s1s2s3;s7;s8;s9;s10;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7638.inp" -scrdir="/scratch/" chk=000158779.chk nprocshared=12 mem=21GB #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 000158779 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 35 35 31 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 30.9737634 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 3 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 11 11 4 5 6 11 7 8 9 10 12 16 17 13 18 19 14 20 21 15 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 1.7748 1.7751 1.515 1.6688 1.6688 1.8091 1.4634 1.46 1.4598 1.4632 1.5192 1.0721 1.0978 1.5193 1.0946 1.095 1.5192 1.0946 1.0922 1.5194 1.0963 1.0947 1.092 1.0942 1.0953 1.0962 1.0916 1.0951 1.0974 1.0942 1.0956 1.096 1.0937 1.0936 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 3 3 9 5 5 5 12 12 16 5 5 5 13 13 18 6 6 6 14 14 20 6 6 6 15 15 22 1 1 1 2 2 3 7 7 7 25 25 26 8 8 8 28 28 29 9 9 9 31 31 32 10 10 10 34 34 35 3 3 3 3 3 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 5 6 11 6 11 11 7 8 8 9 10 10 12 16 17 16 17 17 13 18 19 18 19 19 14 20 21 20 21 21 15 22 23 22 23 23 2 3 24 3 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 113.2814 113.415 107.2752 110.0809 106.3061 105.9129 118.0949 122.5906 109.3179 122.3415 118.218 109.3567 111.1848 116.0541 109.6301 106.0074 109.2316 104.3612 111.1839 110.8018 112.3228 105.3052 109.5599 107.3638 111.1847 109.4495 114.4464 105.8164 107.1325 108.4162 111.1801 109.0836 112.6294 108.5202 110.9197 104.1894 109.7441 108.9039 107.9669 108.8512 108.5551 112.7899 112.8163 111.7519 109.4433 109.2161 106.1459 107.164 113.4075 112.3371 108.452 111.0944 105.0845 105.8794 112.9104 111.6663 109.4807 108.8542 106.4864 107.1567 113.0848 112.3818 109.023 109.0322 106.205 106.7379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 6 11 11 4 4 5 5 11 11 4 4 4 5 5 5 6 6 6 3 3 3 8 8 8 3 3 3 7 7 7 3 3 3 10 10 10 3 3 3 9 9 9 5 5 5 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 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 15 7 8 7 8 7 8 9 10 9 10 9 10 1 2 24 1 2 24 1 2 24 12 16 17 12 16 17 13 18 19 13 18 19 14 20 21 14 20 21 15 22 23 15 22 23 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 -177.5604 -35.7142 54.2755 -163.8783 -59.9984 81.8478 177.3736 -40.9071 -54.5359 87.1835 59.9884 -158.2922 61.1749 -58.4448 -178.9873 -60.308 -179.9277 59.5298 -177.3983 62.982 -57.5605 -153.4709 -32.2269 85.6456 60.0028 -178.7532 -60.8807 35.2718 152.0193 -87.9081 179.9972 -63.2553 56.8173 -155.3575 -38.8152 83.093 59.9942 176.5365 -61.5553 -86.2976 33.34 148.5056 60.0075 179.6451 -65.1894 -74.3839 49.1412 167.6826 158.6572 -77.8177 40.7237 46.7335 170.2587 -71.1999 -76.6536 50.3501 167.0259 163.2843 -69.7119 46.9639 48.0961 175.0999 -68.2244 -74.9166 48.1358 166.6394 166.3359 -70.6118 47.8919 50.81 173.8623 -67.6341 -73.8287 50.1499 168.2769 166.1988 -69.8225 48.3044 52.3196 176.2983 -65.5748 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 216 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 36 36 36 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= 10440 NPrTT= 49203 LenC2= 9654 LenP2D= 29820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 2.82D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00332 0.00350 0.00407 0.00468 0.00547 0.00584 0.00816 0.00934 0.01102 0.01187 0.01723 0.02188 0.04179 0.04354 0.04621 0.04866 0.05367 0.05500 0.05553 0.05566 0.05594 0.05640 0.05666 0.05732 0.05754 0.05760 0.05790 0.05979 0.06307 0.07829 0.08688 0.09310 0.09602 0.09687 0.09788 0.09880 0.10290 0.12988 0.13042 0.13098 0.13373 0.15481 0.15692 0.15933 0.15985 0.15993 0.16000 0.16014 0.16035 0.16067 0.16092 0.16113 0.16288 0.16702 0.17657 0.20716 0.22100 0.22632 0.22857 0.23417 0.24168 0.24826 0.25234 0.26429 0.27058 0.27844 0.28871 0.30387 0.30471 0.30707 0.31954 0.32140 0.33771 0.33957 0.34066 0.34100 0.34119 0.34130 0.34157 0.34235 0.34263 0.34284 0.34331 0.34344 0.34386 0.34404 0.34484 0.34498 0.34628 0.34701 0.34770 0.35045 0.36079 0.36896 0.37007 0.38471 0.40487 0.40898 0.45046 0.55956 0.70718 RFO step: Lambda=-1.85531869D-07. 1 2 3 0.00250613 0.00000422 0.00000000 0.00000162 0.00000043 0.00000043 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 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 3.51885 3.51906 3.02150 3.30845 3.29515 3.65949 2.79290 2.81266 2.79960 2.80970 2.91790 2.09042 2.10233 2.91689 2.09466 2.08916 2.91700 2.08881 2.10171 2.91690 2.08885 2.09169 2.07446 2.08582 2.08632 2.09062 2.08491 2.08624 2.09189 2.08622 2.08441 2.08959 2.08932 2.08705 2.08964 1.92925 1.99770 1.98090 1.92184 1.81144 1.81084 2.13269 2.06414 2.07410 2.19716 2.02203 2.06221 1.98808 1.89236 1.91629 1.89224 1.90424 1.86663 1.98704 1.87096 1.90191 1.93540 1.89665 1.86807 1.98624 1.90094 1.92206 1.88885 1.90526 1.85569 1.98783 1.87011 1.89765 1.92589 1.92244 1.85446 1.93548 1.88599 1.84295 1.95994 1.86678 1.96975 1.94165 1.93236 1.92008 1.88991 1.88137 1.89706 1.90997 1.94936 1.92239 1.89941 1.88980 1.89179 1.95151 1.93098 1.91191 1.89605 1.87615 1.89565 1.95345 1.93173 1.91765 1.89266 1.87729 1.88911 2.94874 -0.36250 0.72432 -2.58692 -1.20466 1.76729 2.69758 -0.50972 -1.39972 1.67617 0.52965 -2.67765 0.98145 -1.15877 3.01263 -1.11362 3.02934 0.91755 -3.12294 1.02002 -1.09176 -2.22068 -0.11244 1.92120 1.09149 -3.08345 -1.04982 1.53233 -2.60374 -0.58775 -1.77310 0.37402 2.39001 -2.22621 -0.11736 1.91127 0.98245 3.09131 -1.16325 -1.90838 0.22654 2.22405 1.17284 -2.97543 -0.97792 -1.05995 1.04247 3.13967 3.11493 -1.06584 1.03136 1.08794 -3.09282 -0.99562 -1.10756 0.99683 3.10001 3.06412 -1.11468 0.98850 1.01545 3.11984 -1.06017 -1.14397 0.97195 3.06127 3.02361 -1.14365 0.94566 1.01090 3.12683 -1.06704 -1.05170 1.06175 -3.13610 3.12754 -1.04219 1.04315 1.08550 -3.08424 -0.99890 0.00002 -0.00005 -0.00007 0.00005 0.00006 -0.00004 -0.00004 0.00000 0.00003 0.00002 -0.00002 -0.00005 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00004 0.00003 0.00003 -0.00002 -0.00002 -0.00002 0.00012 -0.00010 0.00004 -0.00003 -0.00001 -0.00003 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00014 -0.00004 -0.00005 -0.00006 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00003 0.00002 0.00000 0.00000 0.00003 0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00003 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00003 0.00002 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 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00004 0.00017 0.00003 -0.00002 -0.00019 -0.00004 0.00009 0.00001 0.00005 -0.00010 0.00007 0.00009 -0.00001 -0.00003 -0.00007 0.00005 0.00001 -0.00006 0.00003 0.00000 0.00005 0.00001 -0.00001 0.00000 -0.00004 -0.00001 0.00000 0.00001 -0.00004 0.00002 -0.00001 -0.00001 0.00002 0.00050 -0.00008 -0.00025 -0.00001 -0.00031 0.00009 0.00024 0.00004 0.00010 0.00004 -0.00005 0.00003 0.00023 0.00002 -0.00007 0.00001 -0.00010 -0.00011 0.00014 -0.00020 0.00008 -0.00034 0.00033 -0.00002 0.00015 -0.00003 -0.00010 0.00022 -0.00016 -0.00009 0.00000 -0.00001 -0.00002 -0.00004 0.00003 0.00005 -0.00015 0.00026 0.00005 0.00017 -0.00002 -0.00033 0.00007 0.00009 -0.00013 0.00005 0.00002 -0.00011 0.00003 -0.00013 -0.00011 0.00020 0.00000 0.00001 -0.00007 0.00020 -0.00009 -0.00001 -0.00004 0.00001 0.00008 0.00001 -0.00006 -0.00002 0.00000 -0.00002 -0.00326 -0.00073 -0.00352 -0.00099 -0.00347 -0.00095 0.00053 0.00086 0.00114 0.00147 0.00083 0.00116 0.00008 -0.00002 0.00011 -0.00020 -0.00030 -0.00016 -0.00011 -0.00021 -0.00008 0.00184 0.00202 0.00186 -0.00069 -0.00052 -0.00068 -0.00146 -0.00194 -0.00203 0.00100 0.00051 0.00042 0.00061 0.00097 0.00079 0.00028 0.00063 0.00045 0.00103 0.00097 0.00102 0.00133 0.00128 0.00132 -0.00139 -0.00121 -0.00138 -0.00157 -0.00140 -0.00156 -0.00139 -0.00121 -0.00137 0.00093 0.00112 0.00097 0.00134 0.00153 0.00138 0.00136 0.00156 0.00141 0.00059 0.00067 0.00074 0.00037 0.00045 0.00053 0.00044 0.00052 0.00060 0.00071 0.00075 0.00069 0.00075 0.00079 0.00073 0.00070 0.00074 0.00068 -0.00002 -0.00008 -0.00008 -0.00009 0.00008 -0.00019 0.00001 -0.00002 0.00000 0.00004 -0.00003 -0.00002 -0.00005 0.00000 0.00004 -0.00002 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00020 0.00018 0.00040 -0.00017 -0.00015 0.00021 0.00002 -0.00006 -0.00005 0.00004 -0.00001 0.00004 0.00016 -0.00016 0.00002 -0.00003 -0.00004 0.00029 0.00005 -0.00015 0.00011 -0.00027 -0.00004 -0.00006 -0.00010 0.00007 -0.00004 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-0.00028 -0.00049 -0.00068 -0.00051 0.00325 0.00359 0.00339 -0.00047 -0.00012 -0.00033 -0.00141 -0.00154 -0.00173 0.00220 0.00207 0.00188 0.00042 0.00061 0.00048 0.00037 0.00056 0.00043 0.00141 0.00140 0.00139 0.00146 0.00145 0.00144 -0.00083 -0.00069 -0.00084 -0.00126 -0.00111 -0.00126 -0.00102 -0.00088 -0.00103 0.00124 0.00160 0.00145 0.00130 0.00166 0.00151 0.00148 0.00184 0.00169 0.00056 0.00065 0.00077 0.00055 0.00063 0.00075 0.00053 0.00061 0.00073 0.00109 0.00119 0.00110 0.00109 0.00120 0.00110 0.00106 0.00116 0.00107 3.51885 3.51900 3.02147 3.30852 3.29527 3.65929 2.79272 2.81260 2.79969 2.80974 2.91793 2.09029 2.10235 2.91697 2.09469 2.08911 2.91689 2.08885 2.10171 2.91684 2.08887 2.09167 2.07450 2.08584 2.08630 2.09063 2.08487 2.08620 2.09191 2.08623 2.08438 2.08961 2.08931 2.08705 2.08967 1.92971 1.99741 1.98083 1.92223 1.81096 1.81079 2.13314 2.06419 2.07414 2.19715 2.02202 2.06223 1.98835 1.89254 1.91607 1.89227 1.90411 1.86648 1.98747 1.87081 1.90184 1.93516 1.89671 1.86800 1.98633 1.90081 1.92202 1.88902 1.90518 1.85566 1.98795 1.87007 1.89756 1.92584 1.92246 1.85450 1.93541 1.88623 1.84303 1.96011 1.86682 1.96928 1.94170 1.93240 1.92001 1.88998 1.88139 1.89696 1.91003 1.94931 1.92222 1.89969 1.88968 1.89179 1.95145 1.93123 1.91182 1.89601 1.87606 1.89566 1.95354 1.93182 1.91760 1.89264 1.87726 1.88901 2.94458 -0.36296 0.71989 -2.58765 -1.20894 1.76670 2.69923 -0.50802 -1.39735 1.67858 0.53160 -2.67565 0.98140 -1.15902 3.01255 -1.11389 3.02888 0.91727 -3.12342 1.01934 -1.09227 -2.21742 -0.10884 1.92459 1.09103 -3.08358 -1.05015 1.53091 -2.60528 -0.58948 -1.77090 0.37609 2.39189 -2.22579 -0.11675 1.91175 0.98283 3.09187 -1.16282 -1.90697 0.22794 2.22544 1.17430 -2.97398 -0.97648 -1.06078 1.04178 3.13883 3.11367 -1.06695 1.03010 1.08692 -3.09370 -0.99665 -1.10632 0.99843 3.10146 3.06542 -1.11302 0.99001 1.01692 3.12167 -1.05849 -1.14340 0.97260 3.06204 3.02416 -1.14302 0.94641 1.01143 3.12744 -1.06631 -1.05061 1.06294 -3.13500 3.12864 -1.04100 1.04425 1.08656 -3.08308 -0.99783 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000024 0.008547 0.002505 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.927681e-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 1 2 3 3 3 3 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 11 11 4 5 6 11 7 8 9 10 12 16 17 13 18 19 14 20 21 15 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 1.8621 1.8622 1.5989 1.7508 1.7437 1.9365 1.4779 1.4884 1.4815 1.4868 1.5441 1.1062 1.1125 1.5435 1.1084 1.1055 1.5436 1.1053 1.1122 1.5436 1.1054 1.1069 1.0978 1.1038 1.104 1.1063 1.1033 1.104 1.107 1.104 1.103 1.1058 1.1056 1.1044 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 3 3 9 5 5 5 12 12 16 5 5 5 13 13 18 6 6 6 14 14 20 6 6 6 15 15 22 1 1 1 2 2 3 7 7 7 25 25 26 8 8 8 28 28 29 9 9 9 31 31 32 10 10 10 34 34 35 3 3 3 3 3 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 5 6 11 6 11 11 7 8 8 9 10 10 12 16 17 16 17 17 13 18 19 18 19 19 14 20 21 20 21 21 15 22 23 22 23 23 2 3 24 3 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 110.5381 114.4596 113.497 110.1132 103.7878 103.7537 122.1941 118.2663 118.8374 125.8882 115.8536 118.1558 113.9084 108.4243 109.7955 108.4172 109.1048 106.9501 113.849 107.198 108.9715 110.89 108.6699 107.0323 113.8032 108.9158 110.1257 108.2232 109.1632 106.3231 113.8945 107.1496 108.7275 110.3453 110.1479 106.2525 110.8949 108.0591 105.5934 112.2965 106.9586 112.8584 111.2481 110.7162 110.0126 108.2839 107.7947 108.6936 109.4331 111.6901 110.1446 108.828 108.2774 108.3917 111.8131 110.6369 109.5442 108.6356 107.4952 108.6126 111.9245 110.6799 109.873 108.4414 107.5606 108.2378 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 6 6 11 11 4 4 5 5 11 11 4 4 4 5 5 5 6 6 6 3 3 3 8 8 8 3 3 3 7 7 7 3 3 3 10 10 10 3 3 3 9 9 9 5 5 5 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 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 7 8 7 8 7 8 9 10 9 10 9 10 1 2 24 1 2 24 1 2 24 12 16 17 12 16 17 13 18 19 13 18 19 14 20 21 14 20 21 15 22 23 15 22 23 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 168.9504 -20.7696 41.5004 -148.2196 -69.0217 101.2583 154.5602 -29.2047 -80.1978 96.0373 30.3466 -153.4183 56.2331 -66.3929 172.6108 -63.8059 173.5682 52.5719 -178.931 58.443 -62.5533 -127.2353 -6.4423 110.0766 62.538 -176.6689 -60.1501 87.796 -149.1835 -33.6758 -101.5909 21.4296 136.9373 -127.5524 -6.7239 109.5075 56.2905 177.119 -66.6496 -109.3422 12.9796 127.4287 67.1986 -170.4796 -56.0305 -60.7308 59.729 179.8896 178.4722 -61.068 59.0926 62.3346 -177.2056 -57.0449 -63.4582 57.1143 177.6174 175.5612 -63.8662 56.6369 58.1809 178.7534 -60.7434 -65.5446 55.6889 175.398 173.24 -65.5265 54.1826 57.9205 179.1539 -61.137 -60.258 60.8337 -179.6851 179.195 -59.7133 59.7679 62.1945 -176.7138 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 253.98886099999987 AuxInfo=1/0/N:12,13,14,15,7,8,9,10,11,1,2,5,6,4,3/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)/CRV:14.1,15.4/rA:36ClClP4O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s5;s6;s6;s1s2s3;s7;s8;s9;s10;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.903369 0.000000 2.916015 2.915306 0.000000 3.255975 3.224069 1.515030 0.000000 3.295141 4.347195 1.668819 2.660619 0.000000 4.342057 3.318857 1.668800 2.662636 2.735369 0.000000 3.889443 4.913799 2.688225 3.991954 1.463372 3.217258 0.000000 3.313551 5.157923 2.746153 3.161830 1.460014 4.104176 2.384675 0.000000 4.970618 3.967077 2.742671 4.024052 3.297181 1.459771 3.098637 4.753791 0.000000 5.559064 4.462768 2.689746 3.108563 3.539251 1.463155 4.162568 4.782859 2.384873 0.000000 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6.265883 3.625935 4.186992 3.546832 2.824348 3.698893 4.423509 3.588651 2.192342 5.335755 3.426029 4.109629 4.570213 1.104421 3.557009 4.810055 5.114674 5.173992 4.394346 3.240075 2.536584 3.106413 5.496149 4.050348 2.450183 4.108272 3.813453 3.627361 5.152769 4.319292 5.184487 5.365293 1.792951 0.000000 7.705520 6.778955 4.631312 4.861298 5.060729 3.480769 5.371081 5.917262 4.176327 2.183069 6.297591 5.207213 5.473364 4.587040 1.105792 5.066278 6.479197 6.737353 6.498868 5.200657 3.964536 2.525395 2.506955 6.580025 5.829264 4.213440 5.820716 4.893469 5.103162 6.455461 3.948323 5.125425 5.444421 1.784072 1.790791 0.000000 0.4311452 0.3920789 0.2645913 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= 207 208 208 208 208 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 49203 LenC2= 9531 LenP2D= 29137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 3.71D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 207 207 207 207 207 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1800.02864487510 -1798.81470126633 1.213943608766 -1800.11933280139 -1.304631535062 -1800.54935380717 -0.430021005776 -1800.54132272920 0.008031077972 -1800.55922553648 -0.017902807278 -1800.56617042193 -0.006944885451 -1800.56624665575 -0.000076233824 -1800.56635448261 -0.000107826855 -1800.56635813630 -0.000003653690 -1800.56590185532 0.000456280979 -1800.56590275779 -0.000000902477 -1800.56590273734 0.000000020450 -1800.56590314737 -0.000000410030 -1800.56590315835 -0.000000010981 -1800.56590316016 -0.000000001807 -1800.56590316044 -0.000000000283 -1800.56590316049 -0.000000000046 -1800.56590316041 0.000000000077 -1800.56590316 19 1.795991127159e+03 -7.542129393523e+03 2.301296596153e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279906292. IVT= 162478 IEndB= 162478 NGot= 2818572288 MDV= 2543775045 LenX= 2543775045 LenY= 2543727948 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.42066452e-01 1.60676796e+00 -1.62770325e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 17 15 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.038606043 -0.002138280 -0.006288251 0.019841757 -0.034243103 0.003905310 0.005763160 -0.000509857 -0.007226647 -0.013641251 -0.025772074 0.076975616 -0.011199296 0.036235007 -0.026618494 0.040943264 0.010199733 -0.012688997 -0.009548435 0.013093362 -0.009254243 -0.008082014 -0.000413415 0.027177184 0.011819972 -0.021086149 -0.013703918 -0.010909466 0.001151091 0.022619099 0.016034297 -0.002064150 -0.031224644 -0.000618273 0.010869492 -0.009663402 -0.024269219 0.003834007 0.009945479 0.011343276 -0.003791448 -0.005425980 0.008521139 0.013013426 0.011134969 0.015884814 -0.006834871 0.004436945 -0.009378496 -0.003218029 -0.008792641 0.005543418 0.007236672 -0.004339404 -0.004427264 -0.003993050 -0.009835360 -0.005763329 -0.001319813 -0.006404128 -0.003320428 0.010149486 -0.000424349 -0.006521733 -0.003973568 0.002834621 0.004323123 -0.004836247 -0.005431268 0.000003455 -0.001388646 -0.005418765 -0.004813696 0.002289733 0.001889195 0.001549210 0.000984141 0.005725630 0.002946629 0.003003164 -0.006078412 0.005498598 -0.004197629 0.003086970 0.004163957 -0.003441211 0.000935087 -0.008235445 0.005759816 -0.000418189 0.003268683 0.002398718 0.004438225 -0.000883943 -0.004709089 0.002713323 0.002880902 0.001298016 -0.006518931 0.003856601 0.002973523 -0.005676086 -0.006760248 0.000081071 -0.002205765 0.002792323 0.003360173 0.005820221 0.076975616 0.013940730 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1800.62972338736 -1800.62975458515 -0.000031197785 -1800.62975343964 0.000001145514 -1800.62975491888 -0.000001479245 -1800.62975492833 -0.000000009452 -1800.62975493834 -0.000000010008 -1800.62975493927 -0.000000000929 -1800.62975493928 -0.000000000014 -1800.62975493928 0.000000000002 -1800.62975494 9 1.794163130885e+03 -7.391090376907e+03 2.226974854187e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279906292. IVT= 162478 IEndB= 162478 NGot= 2818572288 MDV= 2543775045 LenX= 2543775045 LenY= 2543727948 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 -100.716357 -100.714770 -76.474529 -18.722002 -14.014792 -14.010016 -10.021140 -9.948448 -9.944929 -9.930319 -9.927188 -9.896262 -9.894399 -9.890566 -9.875322 -9.194821 -9.193251 -7.021306 -7.019562 -7.006934 -7.006043 -7.005425 -7.004629 -6.445791 -4.662213 -4.661785 -4.661225 -0.890081 -0.833644 -0.829034 -0.818777 -0.754799 -0.700122 -0.696243 -0.679939 -0.654503 -0.620847 -0.587324 -0.573896 -0.568858 -0.531529 -0.497898 -0.470768 -0.457907 -0.439988 -0.425107 -0.419060 -0.404585 -0.395883 -0.394363 -0.384929 -0.376232 -0.374545 -0.369659 -0.347386 -0.346273 -0.344160 -0.336172 -0.329565 -0.325008 -0.317244 -0.314446 -0.309880 -0.302320 -0.295928 -0.289792 -0.281851 -0.270249 -0.270013 -0.225522 -0.220609 -0.199548 -0.188295 -0.072551 -0.041587 -0.004134 0.038299 0.042552 0.054311 0.060410 0.072527 0.075743 0.091319 0.101050 0.108308 0.113929 0.115780 0.119089 0.128244 0.133274 0.140905 0.148248 0.150607 0.158873 0.159513 0.164834 0.172397 0.176850 0.180324 0.184878 0.188730 0.192093 0.194618 0.199424 0.207246 0.213855 0.214536 0.223545 0.240699 0.246151 0.261109 0.268442 0.280478 0.286333 0.297176 0.301213 0.306160 0.316072 0.326982 0.336372 0.341212 0.354356 0.357835 0.372165 0.379008 0.383674 0.397490 0.401925 0.417843 0.433879 0.450041 0.465704 0.488162 0.498641 0.513472 0.537009 0.541895 0.590451 0.594605 0.607483 0.616830 0.645189 0.666416 0.682020 0.707902 0.711122 0.742940 0.760678 0.784667 0.792934 0.794896 0.816513 0.847959 0.848846 0.860335 0.867624 0.904132 0.915809 0.929154 0.942549 0.956760 0.962879 0.984295 1.001716 1.015355 1.023268 1.038123 1.049586 1.055877 1.065656 1.075411 1.099211 1.116747 1.122113 1.132098 1.134191 1.154960 1.169362 1.177306 1.205423 1.246566 1.271532 1.282305 1.302825 1.351049 1.373440 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74386 1.22398 0.97475 1.01117 1.09266 0.91816 1.78290 1.80012 1.80360 0.22913 0.22763 0.22736 0.66783 0.88862 0.93299 0.55153 0.90637 0.96798 0.74386 1.22398 0.97466 1.01144 1.09130 0.91686 1.79332 1.78999 1.80334 0.22815 0.22862 0.22737 0.80174 0.75772 0.92995 0.76327 0.70292 0.96112 0.74221 1.22737 0.95372 1.02761 1.00059 0.30403 1.82930 1.82967 1.83173 0.16598 0.16584 0.16458 0.55324 0.55831 0.58829 0.26217 0.29737 0.18563 1.13270 0.85906 0.96248 1.01964 1.17138 1.16630 0.97988 0.46794 0.48085 0.37526 1.15926 0.83119 0.79807 0.79695 0.96780 1.02244 1.06225 0.20188 0.31796 0.31748 1.15922 0.83125 0.79437 0.80379 0.93201 1.20246 0.92762 0.22492 0.48127 0.14985 1.17435 0.81428 0.73335 0.61825 0.94004 0.84480 0.83378 0.19202 0.05052 0.11724 1.17436 0.81430 0.73662 0.61281 0.76728 0.95297 0.89526 0.07947 0.17154 0.10705 1.17436 0.81428 0.73389 0.61623 0.85736 0.93683 0.82168 0.06615 0.14977 0.11356 1.17433 0.81429 0.73274 0.62123 0.93881 0.88144 0.80401 0.16338 0.06928 0.10427 1.17467 0.81382 0.71323 0.97029 0.70988 0.78959 0.98828 0.13984 0.17441 0.26406 1.17426 0.81433 0.72695 0.68513 0.92574 0.85817 0.92078 0.23142 0.11193 0.20945 1.17427 0.81436 0.72802 0.67973 0.92167 0.90628 0.87681 0.21527 0.19884 0.14127 1.17424 0.81434 0.72495 0.69100 0.87115 0.91690 0.92125 0.14297 0.20986 0.21567 1.17426 0.81438 0.72669 0.67853 0.92141 0.86566 0.91870 0.22928 0.11605 0.21844 0.52041 0.25247 0.51372 0.26551 0.51502 0.28316 0.51162 0.23901 0.51959 0.27792 0.51482 0.26904 0.50936 0.23107 0.51594 0.26033 0.50596 0.17028 0.51184 0.26215 0.51022 0.26553 0.50891 0.27893 0.50707 0.23667 0.51302 0.27177 0.50919 0.28391 0.51176 0.26857 0.50706 0.25133 0.50878 0.27570 0.51218 0.27542 0.51050 0.26469 0.50856 0.26896 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 Cl Cl P O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.049361 0.050385 1.312379 -0.615493 -0.475272 -0.506745 -0.318640 -0.311677 -0.284118 -0.303778 -0.738062 -0.658160 -0.656511 -0.682313 -0.663396 0.227125 0.220766 0.201815 0.249372 0.202488 0.216136 0.259570 0.223736 0.323755 0.226005 0.224245 0.212160 0.256261 0.215205 0.206901 0.219661 0.241609 0.215525 0.212404 0.224815 0.222485 0.00000 8.19236922e-01 1.79101426e+00 -1.30314373e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0823 4.5523 -3.3123 6.0025 -108.1632 -123.7689 -115.2441 -3.7110 1.9413 1.9739 7.5622 -8.0435 0.4813 -3.7110 1.9413 1.9739 8.8803 143.8507 70.8761 5.8330 46.1528 30.1191 14.5219 52.6112 25.4547 0.9303 -2465.9582 -2620.3596 -1106.6989 69.4165 -35.5974 55.8175 -333.8692 -16.3713 -295.2062 -850.6189 -600.3545 -633.4810 -100.2727 -2.4213 19.8421 0 -1800.6297549 7.985E-9 3.317E-5 5.6223318,-5.9801465,0.3578146,-2.7590175,1.4433308,1.4675505 C01 [X(C9H21Cl2N2O1P1)] 0.8192369 1.7910143 -1.3031437 @ -0.000002519 -0.000016743 -0.000004784 -0.000017979 0.000036408 -0.000009755 -0.000091466 -0.000028594 0.000061206 0.000082966 0.000027635 -0.000039516 -0.000082356 -0.000136374 -0.000125790 0.000037621 -0.000038670 -0.000015873 0.000045733 0.000015544 0.000053504 0.000071205 0.000065482 0.000026072 0.000074442 0.000037416 -0.000021188 0.000024566 0.000043392 0.000005594 0.000060711 -0.000028082 0.000051594 -0.000014704 -0.000031749 0.000002936 0.000006453 0.000025999 -0.000003102 -0.000054553 0.000005100 0.000003608 -0.000017330 -0.000040228 -0.000029329 -0.000046483 0.000014557 0.000000438 -0.000009448 -0.000012915 0.000000124 -0.000004027 0.000007182 0.000000752 0.000003778 -0.000001963 -0.000006707 -0.000008441 0.000000939 0.000008030 0.000005066 -0.000005754 0.000004129 -0.000001406 0.000006492 0.000003217 -0.000000149 0.000007097 0.000011699 0.000014304 0.000019729 0.000006366 -0.000010485 -0.000005918 -0.000005028 -0.000001747 -0.000001794 -0.000002932 -0.000004340 0.000002429 0.000004828 -0.000034777 -0.000002589 -0.000003345 -0.000032214 -0.000013477 -0.000009441 -0.000011258 -0.000033520 0.000005231 0.000001233 0.000010708 0.000003707 0.000024633 0.000013209 -0.000001759 0.000012104 0.000017629 0.000000900 -0.000011288 0.000018562 0.000011716 -0.000005765 0.000013312 0.000005342 -0.000002080 0.000009546 0.000007555 253.98886099999987 AuxInfo=1/0/N:12,13,14,15,7,8,9,10,11,1,2,5,6,4,3/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)/CRV:14.1,15.4/rA:36ClClP4O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s5;s6;s6;s1s2s3;s7;s8;s9;s10;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2119 CBGUSER 000158779 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C9H21Cl2N2OP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 253.98886099999987 0 1 AuxInfo=1/0/N:12,13,14,15,7,8,9,10,11,1,2,5,6,4,3/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)/CRV:14.1,15.4/rA:36ClClP4O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s5;s6;s6;s1s2s3;s7;s8;s9;s10;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26324.inp" -scrdir="/scratch/" chk=000158779-Freq.chk nprocshared=8 mem=21GB #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 000158779 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 35 35 31 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 30.9737634 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000509 0.000100 0.117776 0.028640 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.447140e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1569.3226110463 216 480 216 73 73 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 36 36 36 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 0 253.98886099999987 AuxInfo=1/0/N:12,13,14,15,7,8,9,10,11,1,2,5,6,4,3/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)/CRV:14.1,15.4/rA:36ClClP4O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s5;s6;s6;s1s2s3;s7;s8;s9;s10;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.067356 0.000000 3.074606 3.155042 0.000000 3.511266 3.722516 1.598911 0.000000 3.458128 4.587739 1.750754 2.754236 0.000000 4.535852 3.483070 1.743719 2.811737 2.864486 0.000000 4.243294 5.216840 2.829600 4.133595 1.477939 3.320179 0.000000 3.698231 5.528486 2.783620 3.064227 1.488396 4.169326 2.553747 0.000000 5.059182 3.597726 2.874721 4.175423 3.715183 1.481482 3.628949 5.170914 0.000000 5.738118 4.602335 2.740866 3.136319 3.731013 1.486827 4.295756 4.796957 2.546416 0.000000 1.862095 1.862205 1.936521 2.962373 2.903669 2.897636 3.523545 3.837707 3.243889 4.238707 0.000000 5.698588 6.650146 3.992363 5.077185 2.533425 4.195379 1.544088 3.155400 4.519804 4.772362 5.016915 0.000000 5.064466 6.586217 3.585576 3.415570 2.540805 4.685821 3.519409 1.543549 5.871001 4.845421 5.068650 3.537064 0.000000 6.019179 3.790411 4.024717 5.037433 5.161779 2.534450 5.171366 6.572437 1.543610 3.087410 4.160171 6.022879 7.202830 0.000000 6.814350 5.968529 3.764560 4.288776 4.145465 2.540165 4.355008 5.163248 3.189267 1.543558 5.358487 4.324562 4.959641 3.843731 0.000000 4.436552 4.762067 2.797462 4.308090 2.107465 2.768364 1.106201 3.465950 2.695713 3.881213 3.295262 2.164986 4.391951 4.221648 3.979252 0.000000 4.019810 5.438624 3.482182 4.765563 2.129705 4.191526 1.112505 2.838189 4.343501 5.307049 3.657292 2.178611 4.051918 5.850577 5.452521 1.782951 0.000000 4.010979 6.170179 3.647025 4.121659 2.102282 4.962104 2.576993 1.108447 5.762491 5.704397 4.365477 3.028099 2.198036 7.234944 5.935285 3.631733 2.479119 0.000000 3.033515 5.149231 2.820181 2.738840 2.123066 4.461090 3.362133 1.105534 5.523507 5.141226 3.574787 4.201341 2.167318 6.811677 5.776411 4.145463 3.497438 1.780095 0.000000 4.398091 3.114661 2.888950 4.346321 3.608034 2.116201 3.403151 5.055745 1.105349 3.465338 2.621454 4.548191 6.015638 2.161404 4.169982 2.448060 3.859140 5.512835 5.324753 0.000000 5.802097 4.662805 3.521704 4.873605 3.911898 2.136724 3.472797 5.376508 1.112177 2.882160 4.081163 4.040010 5.971511 2.178706 2.947241 2.469790 4.243554 5.854167 5.924361 1.774755 0.000000 5.571228 4.746560 2.639878 2.456083 3.669507 2.098031 4.560873 4.441274 3.442709 1.105373 4.335747 5.039671 4.300105 4.018166 2.188798 4.389100 5.547059 5.457853 4.659463 4.207159 3.872916 0.000000 6.310270 4.640943 3.512018 3.785997 4.728185 2.119579 5.262409 5.818116 2.780819 1.106877 4.711594 5.799195 5.896166 2.716455 2.187404 4.717343 6.230025 6.740574 6.063590 3.761344 3.235353 1.769711 0.000000 2.402381 2.421863 2.570364 3.888174 3.090819 3.166565 3.221603 4.183774 3.060513 4.633913 1.097760 4.740761 5.510285 4.067491 5.553867 2.819297 3.183208 4.494961 4.122803 2.157356 3.734854 4.941561 5.119786 0.000000 5.913342 7.278085 4.482804 5.330528 2.827002 4.983831 2.199507 2.888171 5.489275 5.479750 5.549002 1.103770 3.073670 7.004015 5.051667 3.094999 2.546966 2.535793 3.972252 5.486661 5.093876 5.556950 6.556076 5.373605 0.000000 6.192768 6.770285 3.968248 4.925713 2.811472 3.855216 2.192977 3.516702 4.288777 4.112788 5.302614 1.104031 3.531975 5.696852 3.415761 2.517230 3.102291 3.680172 4.558155 4.585229 3.731754 4.404708 5.135631 5.148385 1.789358 0.000000 6.368695 7.228899 4.849149 6.068007 3.474752 4.858888 2.185709 4.158362 4.872611 5.497173 5.635000 1.106306 4.612056 6.326595 4.926609 2.494818 2.495255 3.866831 5.171907 4.825614 4.217484 5.914870 6.450030 5.163710 1.785659 1.796031 0.000000 5.145810 6.273444 3.315616 2.760797 2.825265 4.320439 4.018886 2.175538 5.662518 4.244609 4.988444 4.166726 1.103285 6.845571 4.507318 4.699766 4.702099 3.101676 2.481618 5.941875 5.874831 3.517437 5.223851 5.591875 3.916636 3.933397 5.270982 0.000000 5.834205 7.158835 4.040043 4.131192 2.812245 4.803578 3.387393 2.204756 5.870471 4.849513 5.612599 2.938385 1.103994 7.238948 4.618235 4.243785 4.028990 2.587751 3.100448 6.105757 5.766478 4.459423 5.938710 5.902830 2.409968 2.786850 3.966304 1.795053 0.000000 5.544503 7.381945 4.529524 4.167808 3.484813 5.749629 4.416063 2.187432 6.944842 5.894997 5.857738 4.369080 1.106981 8.272508 6.015549 5.368260 4.769735 2.520176 2.511074 7.034887 7.063580 5.266539 6.921865 6.330734 3.693710 4.462138 5.383246 1.791284 1.793149 0.000000 6.868249 4.670223 4.538692 5.366289 5.652368 2.872096 5.702484 7.019658 2.206342 2.866198 5.027229 6.339364 7.434437 1.103982 3.410154 4.798813 6.510120 7.747550 7.323159 3.094786 2.527407 3.848898 2.248111 5.031980 7.314395 5.829813 6.663018 6.984346 7.384456 8.518193 0.000000 5.667968 3.059660 3.980220 4.779261 5.383452 2.779886 5.628982 6.703090 2.190789 3.363017 3.875687 6.647275 7.385802 1.103021 4.451916 4.772218 6.243994 7.432035 6.763609 2.541515 3.100975 4.077440 2.862146 3.976836 7.555972 6.376406 7.055720 6.944322 7.578682 8.407313 1.792672 0.000000 6.555834 4.304511 4.872673 6.015482 5.854324 3.470785 5.636081 7.310919 2.178866 4.122847 4.719294 6.474298 8.042590 1.105764 4.686089 4.592004 6.194504 7.862813 7.581953 2.451860 2.514895 5.092158 3.774784 4.401169 7.510088 6.234453 6.605125 7.778765 8.029729 9.114414 1.781984 1.793861 0.000000 7.236849 6.189037 4.309650 5.103318 4.633036 2.839561 4.520101 5.811018 2.937697 2.208935 5.644744 4.449701 5.772156 3.463782 1.105621 3.931264 5.567107 6.466702 6.478124 3.948227 2.401964 3.119418 2.569437 5.647097 5.327114 3.584190 4.818861 5.448061 5.351137 6.850979 2.966913 4.288401 4.109532 0.000000 6.598340 6.265882 3.625935 4.186992 3.546831 2.824348 3.698893 4.423509 3.588650 2.192341 5.335754 3.426029 4.109629 4.570213 1.104421 3.557009 4.810054 5.114674 5.173991 4.394345 3.240074 2.536583 3.106413 5.496149 4.050348 2.450183 4.108272 3.813452 3.627360 5.152769 4.319292 5.184487 5.365293 1.792952 0.000000 7.705521 6.778955 4.631313 4.861299 5.060729 3.480769 5.371081 5.917262 4.176327 2.183069 6.297591 5.207213 5.473365 4.587040 1.105791 5.066278 6.479197 6.737354 6.498868 5.200657 3.964536 2.525395 2.506956 6.580026 5.829264 4.213441 5.820716 4.893470 5.103162 6.455462 3.948323 5.125425 5.444421 1.784072 1.790792 0.000000 C9H21Cl2N2OP 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 0 253.98886099999987 AuxInfo=1/0/N:12,13,14,15,7,8,9,10,11,1,2,5,6,4,3/E:(1,2,3,4)(5,6,7,8)(10,11)(12,13)/CRV:14.1,15.4/rA:36ClClP4O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s5;s6;s6;s1s2s3;s7;s8;s9;s10;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4311452 0.3920789 0.2645913 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= 10440 NPrTT= 49203 LenC2= 9531 LenP2D= 29137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 3.71D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 207 207 207 207 208 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1800.09854778666 -1798.61614697955 1.482400807114 -1800.00887795941 -1.392730979862 -1800.60033318131 -0.591455221899 -1800.58670510167 0.013628079637 -1800.60214678616 -0.015441684490 -1800.62889491238 -0.026748126216 -1800.62943319359 -0.000538281211 -1800.62946711047 -0.000033916885 -1800.62947334808 -0.000006237611 -1800.62960521240 -0.000131864317 -1800.62960553269 -0.000000320286 -1800.62960550696 0.000000025723 -1800.62960570806 -0.000000201096 -1800.62960572018 -0.000000012124 -1800.62960572093 -0.000000000744 -1800.62960572117 -0.000000000238 -1800.62960572116 0.000000000010 -1800.62960572119 -0.000000000035 -1800.62960572 19 1.794163875704e+03 -7.391092045013e+03 2.226975952542e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905788. IVT= 161974 IEndB= 161974 NGot= 2818572288 MDV= 2543775549 LenX= 2543775549 LenY= 2543728452 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 2818571708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754381. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 2.26D+02 4.35D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 4.58D+01 1.92D+00. 108 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 4.76D-01 9.28D-02. 108 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 3.11D-04 3.22D-03. 56 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 3.60D-08 1.39D-05. 6 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 1.83D-12 2.66D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 4.20D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 496 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.816 -10.197 169.997 1.329 1.542 133.503 283.659 -25.634 275.335 8.922 7.906 246.996 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1837.700S Fri Sep 1 23:11:34 2017 -100.71635 -100.71476 -76.47451 -18.72198 -14.01475 -14.00995 -10.02113 -9.94844 -9.94492 -9.93033 -9.92717 -9.89626 -9.89440 -9.89058 -9.87532 -9.19481 -9.19324 -7.02130 -7.01955 -7.00693 -7.00604 -7.00541 -7.00462 -6.44577 -4.66220 -4.66177 -4.66121 -0.89007 -0.83363 -0.82901 -0.81877 -0.75479 -0.70013 -0.69624 -0.67994 -0.65450 -0.62084 -0.58733 -0.57389 -0.56885 -0.53152 -0.49789 -0.47076 -0.45790 -0.43998 -0.42510 -0.41905 -0.40458 -0.39588 -0.39435 -0.38493 -0.37623 -0.37454 -0.36965 -0.34739 -0.34627 -0.34416 -0.33617 -0.32957 -0.32500 -0.31725 -0.31444 -0.30987 -0.30233 -0.29592 -0.28979 -0.28185 -0.27024 -0.27000 -0.22551 -0.22058 -0.19952 -0.18826 -0.07254 -0.04157 -0.00412 0.03832 0.04256 0.05433 0.06042 0.07252 0.07576 0.09135 0.10106 0.10832 0.11395 0.11579 0.11911 0.12825 0.13328 0.14091 0.14827 0.15061 0.15889 0.15953 0.16484 0.17240 0.17685 0.18033 0.18489 0.18874 0.19210 0.19462 0.19943 0.20727 0.21385 0.21455 0.22355 0.24072 0.24617 0.26115 0.26845 0.28050 0.28636 0.29720 0.30122 0.30623 0.31608 0.32699 0.33640 0.34125 0.35437 0.35786 0.37218 0.37902 0.38368 0.39751 0.40195 0.41787 0.43390 0.45006 0.46572 0.48821 0.49866 0.51355 0.53704 0.54187 0.59051 0.59471 0.60747 0.61685 0.64526 0.66645 0.68204 0.70793 0.71114 0.74300 0.76071 0.78467 0.79299 0.79490 0.81653 0.84799 0.84887 0.86036 0.86763 0.90416 0.91587 0.92916 0.94259 0.95679 0.96288 0.98431 1.00171 1.01538 1.02327 1.03812 1.04959 1.05588 1.06566 1.07541 1.09920 1.11674 1.12210 1.13209 1.13419 1.15495 1.16937 1.17730 1.20544 1.24656 1.27155 1.28231 1.30282 1.35108 1.37344 1.40340 1.44198 1.62207 4.74752 4.77763 4.80516 5.87385 5.87910 5.88580 5.90011 5.91459 5.93429 6.32327 8.63845 8.72129 22.47796 22.48398 22.49646 22.53806 22.55115 22.62556 22.62859 22.64014 22.65221 31.47625 31.50160 41.53834 166.70030 217.50916 217.59982 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 Cl Cl P O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.049272 0.050347 1.312592 -0.615660 -0.475325 -0.506896 -0.318713 -0.311753 -0.284081 -0.303791 -0.737654 -0.658123 -0.656438 -0.682282 -0.663353 0.227103 0.220791 0.201832 0.249386 0.202483 0.216112 0.259519 0.223744 0.323716 0.226010 0.224231 0.212162 0.256222 0.215187 0.206908 0.219642 0.241592 0.215518 0.212428 0.224779 0.222492 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 Cl Cl P O N N C C C C C C C C C 0.049272 0.050347 1.312592 -0.615660 -0.475325 -0.506896 0.129181 0.139465 0.134514 0.179472 -0.413938 0.004280 0.021879 -0.005530 -0.003653 0.00000 7.33391748e-01 1.24426470e+00 1.86843712e+00 1.77815646e+02 -1.01969903e+01 1.69996756e+02 1.32865849e+00 1.54211176e+00 1.33503063e+02 -15.5449 -0.0018 0.0012 0.0026 3.6419 8.8968 24.2432 33.0873 38.6425 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.3861 32.6604 38.3715 56.9783 60.7521 71.8360 85.9877 94.5720 121.4661 126.8398 155.8864 174.4581 176.9812 190.7138 209.8626 212.5111 234.4940 251.9648 270.3147 274.2306 289.2619 296.7898 310.6042 340.3610 367.6774 423.0694 425.4048 465.1549 471.9791 580.6665 607.8096 655.9387 662.9978 708.5239 768.6186 770.9595 782.6130 786.4528 899.1769 909.0112 920.3434 922.6656 1013.2501 1023.2888 1030.7931 1067.1337 1070.6044 1076.0338 1086.6881 1104.4746 1110.7566 1143.3233 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