Gaussian 09 GINC-KIMIK2075 CBGUSER 000108290 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 285.0612999999998 0 1 AuxInfo=1/0/N:17,13,14,15,18,12,6,7,11,9,10,16,8,19,1,2,5,3,4/E:(2,3)(7,8)(10,11)(15,16)/CRV:4.3,5.3,6.3,9.3,12.3,13.3,14.3,19.1/rA:38ClClOO1NCCC3CCC3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s2s7;s8;s8;s9;s10;s11;s12;s11;s15s16;s3s4s16;s6;s6;s7;s7;s9;s10;s12;s13;s13;s13;s14;s14;s14;s15;s17;s17;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10027.inp" -scrdir="/scratch/" chk=000108290.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000108290 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 9 10 19 38 19 6 7 8 9 20 21 10 22 23 11 12 13 24 14 25 15 17 16 26 27 28 29 30 31 32 18 33 18 19 34 35 36 37 1.8191 1.8201 1.3816 0.9951 1.2106 1.4857 1.4893 1.4485 1.5353 1.1176 1.1191 1.5406 1.113 1.1139 1.4152 1.4091 1.5154 1.1153 1.5152 1.1173 1.4083 1.4916 1.399 1.0966 1.0995 1.0997 1.0982 1.0984 1.1002 1.0978 1.3911 1.0908 1.4037 1.4762 1.1009 1.1008 1.099 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 19 6 6 7 5 5 5 9 9 20 5 5 5 10 10 22 5 5 11 1 1 1 6 6 13 2 2 2 7 7 14 8 8 15 8 8 16 9 9 9 27 27 28 10 10 10 30 30 31 11 11 18 12 12 18 11 11 11 34 34 35 15 15 16 3 3 4 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 38 7 8 8 9 20 21 20 21 21 10 22 23 22 23 23 11 12 12 6 13 24 13 24 24 7 14 25 14 25 25 15 17 17 16 26 26 27 28 29 28 29 29 30 31 32 31 32 32 18 33 33 18 19 19 34 35 36 35 36 36 16 37 37 4 16 16 112.0016 116.0456 114.5339 116.7522 117.4217 108.3221 106.1557 110.3543 108.5867 105.2576 107.65 113.2816 110.2947 110.8541 108.5041 106.1839 127.0481 113.4022 119.5258 108.7937 107.005 105.4342 112.2814 111.8532 111.0936 108.627 106.9821 105.3264 112.7158 111.1571 111.6253 118.8833 123.5893 117.5271 120.4821 119.8108 119.7053 112.1333 111.5718 111.6668 106.4434 107.5746 107.1454 112.2866 111.3722 111.5661 106.4154 107.8772 107.024 121.5103 119.2242 119.2646 120.1822 118.3167 121.5006 111.0988 111.8851 113.8049 106.5034 107.1989 105.9085 119.4011 120.883 119.7159 118.8517 111.5975 129.5505 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 38 38 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 5 5 12 12 5 5 11 11 1 1 1 6 6 6 24 24 24 2 2 2 7 7 7 25 25 25 8 8 17 17 8 8 8 15 15 15 8 8 26 26 11 11 33 33 12 12 19 19 12 12 18 18 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 19 19 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 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 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 4 16 9 20 21 9 20 21 10 22 23 10 22 23 11 12 11 12 1 13 24 1 13 24 1 13 24 2 14 25 2 14 25 2 14 25 15 17 15 17 16 26 16 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 18 33 18 33 34 35 36 34 35 36 18 19 18 19 16 37 16 37 15 37 15 37 3 4 3 4 -0.2143 179.9558 86.0794 -39.6945 -152.3097 -54.6176 179.6085 66.9933 92.2957 -30.6333 -149.4908 -127.8929 109.1781 -9.6795 97.6361 -84.1695 -42.7723 135.4221 -83.1483 158.6034 32.915 41.6171 -76.6312 157.6804 156.5077 38.2594 -87.429 -92.346 149.2789 23.0921 32.0605 -86.3146 147.4986 148.2929 29.9177 -96.269 176.9012 -2.8855 -1.1944 179.0189 -178.1006 1.4012 0.2432 179.7451 -62.8192 56.4825 176.3613 56.4811 175.7828 -64.3384 -177.4177 -58.1159 61.7629 -62.6716 56.5611 176.0814 56.6624 175.8951 -64.5846 -177.4028 -58.1701 61.3502 1.1998 -179.1512 -179.0006 0.6484 96.5313 -144.579 -24.5747 -83.2581 35.6316 155.636 0.7447 -179.5052 -178.7577 0.9924 -0.2259 179.6928 -179.8748 0.044 -0.7555 179.3248 179.5025 -0.4172 -177.162 3.0312 2.5847 -177.2221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 228 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= 12880 NPrTT= 63289 LenC2= 11335 LenP2D= 35321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.98D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00264 0.00289 0.00371 0.00463 0.00566 0.00818 0.01067 0.01078 0.01182 0.01613 0.01754 0.01917 0.01933 0.02026 0.02084 0.02095 0.02132 0.02169 0.02989 0.03703 0.03847 0.04467 0.04647 0.05160 0.05248 0.05428 0.05634 0.05647 0.05785 0.05793 0.05835 0.06158 0.07206 0.07360 0.09452 0.09921 0.10055 0.10376 0.12342 0.13611 0.14152 0.14914 0.15776 0.15836 0.15959 0.15989 0.15999 0.16004 0.16008 0.16012 0.16047 0.16124 0.16245 0.16722 0.17353 0.18454 0.21113 0.21754 0.22757 0.22904 0.23110 0.23660 0.23847 0.24104 0.24559 0.24943 0.25391 0.25609 0.25790 0.27292 0.29224 0.30442 0.30723 0.30975 0.31491 0.31872 0.31979 0.32121 0.32351 0.33143 0.33448 0.33470 0.33609 0.33627 0.33681 0.33698 0.33764 0.33819 0.33902 0.33929 0.33971 0.34428 0.34471 0.34723 0.35573 0.37316 0.39079 0.40102 0.41331 0.43465 0.44582 0.45193 0.47499 0.48243 0.49067 0.50737 0.82149 RFO step: Lambda=-4.81508841D-08. 1 2 0.00112809 0.00000067 0.00000050 0.00000019 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 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3.63216 3.63458 2.65791 1.87956 2.37404 2.78089 2.77462 2.70618 2.90542 2.08424 2.10216 2.91820 2.08795 2.09463 2.71810 2.68056 2.88854 2.08261 2.88908 2.08349 2.68113 2.86327 2.67361 2.06860 2.08634 2.08251 2.09260 2.08682 2.08269 2.09310 2.66008 2.07221 2.67890 2.80599 2.09561 2.08548 2.08782 2.06523 1.89207 2.06729 2.07935 2.07864 1.97728 1.89400 1.96898 1.90510 1.86989 1.84322 2.02053 1.90201 1.91873 1.90946 1.84821 1.85783 2.10536 2.10195 2.07530 1.89197 1.88976 1.79252 1.97914 1.94369 1.95538 1.90070 1.88538 1.79017 1.98220 1.93488 1.95900 2.06946 2.12288 2.08930 2.11838 2.10751 2.05716 1.93864 1.93864 1.91372 1.89162 1.89116 1.88871 1.93859 1.93844 1.91577 1.89066 1.89135 1.88762 2.13416 2.06539 2.08295 2.09238 2.05837 2.13242 1.96233 1.92921 1.92637 1.86377 1.88031 1.89947 2.07539 2.11747 2.09010 2.11538 1.96721 2.20060 0.00056 -3.13870 2.33212 0.21341 -1.82274 -1.17140 2.99307 0.95692 1.59075 -0.56974 -2.59969 -1.18906 2.93363 0.90369 2.39851 -0.70602 -1.10738 2.07127 -1.12501 3.05912 0.83452 0.98745 -1.11161 2.94698 2.97541 0.87635 -1.34825 -1.14623 3.03535 0.81075 1.01038 -1.09122 2.96735 3.00625 0.90465 -1.31996 3.12519 -0.07630 -0.05290 3.02879 3.13211 -0.02813 0.02694 -3.13330 -1.12322 0.98357 3.07025 0.97709 3.08388 -1.11263 -3.08760 -0.98081 1.10587 -1.12866 0.97675 3.06326 0.98157 3.08698 -1.10969 -3.08961 -0.98419 1.10232 0.03883 3.14047 -3.04405 0.05760 1.56122 -2.64103 -0.53877 -1.64094 0.44000 2.54225 0.01524 -3.13330 -3.10823 0.02642 0.00300 3.12186 -3.09826 0.02060 -0.03030 3.13366 3.11854 -0.00068 -3.10841 0.03565 0.02607 -3.11306 -0.00001 0.00000 0.00002 0.00000 0.00008 0.00002 0.00005 0.00000 -0.00004 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00003 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 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 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00006 -0.00016 0.00036 0.00033 0.00035 0.00014 0.00011 0.00013 0.00023 0.00020 0.00022 -0.00051 -0.00049 -0.00051 -0.00057 -0.00055 -0.00058 -0.00059 -0.00057 -0.00059 0.00004 0.00000 0.00010 0.00007 0.00046 0.00045 0.00038 0.00039 0.00038 0.00031 -0.00001 -0.00005 0.00020 0.00016 0.00001 0.00003 0.00005 0.00007 -0.00003 -0.00005 0.00001 -0.00001 0.00016 0.00008 0.00012 0.00004 0.00002 0.00009 0.00005 -0.00001 0.00014 -0.00001 0.00012 0.00003 -0.00008 0.00000 0.00004 -0.00008 0.00002 -0.00003 -0.00003 0.00004 0.00001 0.00001 -0.00002 0.00000 0.00004 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00000 0.00005 -0.00007 0.00001 -0.00001 0.00000 0.00000 -0.00009 0.00004 0.00005 0.00001 0.00000 -0.00001 0.00009 -0.00018 0.00008 0.00002 0.00001 0.00004 -0.00006 0.00000 0.00002 -0.00001 0.00013 -0.00014 0.00001 -0.00017 -0.00004 0.00011 0.00002 0.00003 0.00004 -0.00004 -0.00001 -0.00001 0.00003 0.00002 0.00000 -0.00001 0.00005 -0.00004 0.00001 0.00003 -0.00004 -0.00003 -0.00005 0.00009 0.00002 -0.00001 -0.00001 0.00004 -0.00003 0.00004 0.00001 -0.00004 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00004 -0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00001 -0.00003 -0.00004 0.00007 -0.00002 -0.00002 -0.00006 -0.00147 -0.00123 -0.00130 -0.00118 -0.00094 -0.00101 0.00113 0.00109 0.00112 0.00083 0.00079 0.00082 0.00042 0.00014 0.00072 0.00044 0.00007 0.00023 0.00013 -0.00007 0.00008 -0.00002 -0.00009 0.00006 -0.00004 0.00036 0.00038 0.00034 0.00042 0.00044 0.00040 0.00042 0.00043 0.00039 -0.00040 -0.00046 -0.00013 -0.00018 0.00042 0.00022 0.00014 -0.00006 0.00039 0.00037 0.00037 0.00017 0.00014 0.00015 0.00027 0.00024 0.00025 -0.00058 -0.00057 -0.00058 -0.00062 -0.00061 -0.00061 -0.00057 -0.00055 -0.00056 0.00005 0.00000 0.00010 0.00005 0.00038 0.00041 0.00038 0.00033 0.00036 0.00032 -0.00006 -0.00013 0.00012 0.00005 0.00002 0.00003 0.00007 0.00008 -0.00002 -0.00002 0.00006 0.00005 0.00012 0.00008 0.00005 0.00001 3.63218 3.63467 2.65795 1.87955 2.37418 2.78088 2.77474 2.70620 2.90534 2.08424 2.10221 2.91811 2.08797 2.09460 2.71808 2.68060 2.88855 2.08261 2.88906 2.08348 2.68117 2.86328 2.67363 2.06861 2.08634 2.08252 2.09260 2.08683 2.08270 2.09311 2.66009 2.07221 2.67895 2.80592 2.09562 2.08547 2.08783 2.06523 1.89198 2.06733 2.07940 2.07865 1.97727 1.89399 1.96907 1.90492 1.86997 1.84324 2.02054 1.90205 1.91867 1.90946 1.84823 1.85782 2.10549 2.10181 2.07531 1.89180 1.88972 1.79263 1.97916 1.94373 1.95542 1.90066 1.88538 1.79016 1.98223 1.93490 1.95900 2.06945 2.12293 2.08926 2.11838 2.10754 2.05712 1.93861 1.93859 1.91381 1.89164 1.89114 1.88870 1.93863 1.93840 1.91580 1.89067 1.89131 1.88762 2.13416 2.06540 2.08295 2.09235 2.05841 2.13241 1.96236 1.92919 1.92638 1.86379 1.88030 1.89944 2.07541 2.11748 2.09007 2.11533 1.96728 2.20058 0.00054 -3.13876 2.33065 0.21218 -1.82404 -1.17258 2.99213 0.95591 1.59188 -0.56865 -2.59857 -1.18823 2.93443 0.90450 2.39893 -0.70589 -1.10666 2.07171 -1.12494 3.05935 0.83464 0.98738 -1.11152 2.94696 2.97532 0.87642 -1.34829 -1.14586 3.03573 0.81108 1.01080 -1.09079 2.96775 3.00667 0.90508 -1.31957 3.12479 -0.07675 -0.05303 3.02861 3.13252 -0.02791 0.02708 -3.13335 -1.12283 0.98394 3.07062 0.97726 3.08402 -1.11248 -3.08734 -0.98057 1.10611 -1.12925 0.97618 3.06268 0.98095 3.08637 -1.11031 -3.09017 -0.98475 1.10176 0.03888 3.14047 -3.04395 0.05764 1.56160 -2.64062 -0.53840 -1.64061 0.44036 2.54258 0.01518 -3.13344 -3.10811 0.02647 0.00302 3.12189 -3.09819 0.02068 -0.03032 3.13364 3.11860 -0.00063 -3.10828 0.03573 0.02612 -3.11306 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000011 0.005411 0.001128 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.788709e-08 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 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 9 10 19 38 19 6 7 8 9 20 21 10 22 23 11 12 13 24 14 25 15 17 16 26 27 28 29 30 31 32 18 33 18 19 34 35 36 37 1.9221 1.9233 1.4065 0.9946 1.2563 1.4716 1.4683 1.432 1.5375 1.1029 1.1124 1.5442 1.1049 1.1084 1.4384 1.4185 1.5286 1.1021 1.5288 1.1025 1.4188 1.5152 1.4148 1.0947 1.104 1.102 1.1074 1.1043 1.1021 1.1076 1.4077 1.0966 1.4176 1.4849 1.1089 1.1036 1.1048 1.0929 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 19 6 6 7 5 5 5 9 9 20 5 5 5 10 10 22 5 5 11 1 1 1 6 6 13 2 2 2 7 7 14 8 8 15 8 8 16 9 9 9 27 27 28 10 10 10 30 30 31 11 11 18 12 12 18 11 11 11 34 34 35 15 15 16 3 3 4 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 38 7 8 8 9 20 21 20 21 21 10 22 23 22 23 23 11 12 12 6 13 24 13 24 24 7 14 25 14 25 25 15 17 17 16 26 26 27 28 29 28 29 29 30 31 32 31 32 32 18 33 33 18 19 19 34 35 36 35 36 36 16 37 37 4 16 16 108.4078 118.447 119.1378 119.0975 113.2898 108.5183 112.8141 109.1542 107.1369 105.6087 115.7676 108.9773 109.9352 109.4038 105.8945 106.4458 120.6281 120.4326 118.9059 108.4019 108.2752 102.7038 113.3964 111.3654 112.0352 108.902 108.0246 102.5694 113.5715 110.8605 112.2425 118.5713 121.632 119.7082 121.374 120.7514 117.8664 111.0758 111.0757 109.6482 108.3816 108.3552 108.2152 111.0732 111.0642 109.7653 108.3267 108.3666 108.1527 122.2785 118.3381 119.3444 119.8844 117.9357 122.1787 112.4334 110.5354 110.3729 106.7863 107.7338 108.8314 118.9112 121.3222 119.7538 121.2021 112.7127 126.085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 38 38 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 5 5 12 12 5 5 11 11 1 1 1 6 6 6 24 24 24 2 2 2 7 7 7 25 25 25 8 8 17 17 8 8 8 15 15 15 8 8 26 26 11 11 33 33 12 12 19 19 12 12 18 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 19 19 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 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 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 4 16 9 20 21 9 20 21 10 22 23 10 22 23 11 12 11 12 1 13 24 1 13 24 1 13 24 2 14 25 2 14 25 2 14 25 15 17 15 17 16 26 16 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 18 33 18 33 34 35 36 34 35 36 18 19 18 19 16 37 16 37 15 37 15 37 3 4 3 0.0321 -179.8344 133.6207 12.2277 -104.4351 -67.1164 171.4905 54.8277 91.1433 -32.6438 -148.9513 -68.128 168.0848 51.7773 137.4246 -40.452 -63.4482 118.6751 -64.4584 175.2746 47.8143 56.5767 -63.6904 168.8494 170.4783 50.2113 -77.249 -65.6739 173.913 46.4523 57.8905 -62.5226 170.0167 172.2455 51.8324 -75.6283 179.0602 -4.3717 -3.0311 173.537 179.4564 -1.6119 1.5436 -179.5248 -64.3558 56.3546 175.9123 55.9831 176.6935 -63.7488 -176.9067 -56.1963 63.3614 -64.6677 55.9636 175.512 56.2396 176.8708 -63.5808 -177.0215 -56.3902 63.1582 2.2245 179.9359 -174.4114 3.3 89.4511 -151.32 -30.8695 -94.019 25.21 145.6605 0.8731 -179.5251 -178.0883 1.5135 0.172 178.8695 -177.5172 1.1803 -1.7362 179.5454 178.6794 -0.039 -178.0986 2.0426 1.4934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 285.0612999999998 AuxInfo=1/0/N:17,13,14,15,18,12,6,7,11,9,10,16,8,19,1,2,5,3,4/E:(2,3)(7,8)(10,11)(15,16)/CRV:4.3,5.3,6.3,9.3,12.3,13.3,14.3,19.1/rA:38ClClOO1NCCC3CCC3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s2s7;s8;s8;s9;s10;s11;s12;s11;s15s16;s3s4s16;s6;s6;s7;s7;s9;s10;s12;s13;s13;s13;s14;s14;s14;s15;s17;s17;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.389790 0.000000 8.663076 9.171569 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H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74381 1.22406 0.97388 1.01183 1.07804 0.93178 1.78720 1.80213 1.79930 0.22871 0.22750 0.22786 0.72445 0.91363 0.87649 0.62803 0.95824 0.90130 0.74381 1.22406 0.97382 1.01186 1.07825 0.92918 1.78912 1.80215 1.79742 0.22858 0.22755 0.22807 0.74852 0.91340 0.85214 0.67163 0.96215 0.86108 1.13229 0.85946 0.94736 0.88104 0.99484 1.26034 1.21378 0.21593 0.51186 0.43322 1.13244 0.85923 0.97139 0.83716 1.29920 1.03718 1.07694 0.44511 0.36441 0.20333 1.15929 0.83088 0.81445 0.81406 0.96094 1.01221 1.06792 0.11311 0.22606 0.21570 1.17435 0.81409 0.72965 0.64003 0.92821 0.83578 0.86111 0.22570 0.08728 0.11542 1.17434 0.81411 0.73000 0.65077 0.91043 0.83930 0.87933 0.19805 0.05834 0.09801 1.17437 0.81384 0.75688 0.39413 0.86217 0.80651 0.90846 -0.04987 0.17461 -0.10878 1.17446 0.81394 0.73160 0.70346 0.76157 0.90954 0.89693 0.09284 0.08510 0.17952 1.17450 0.81389 0.73032 0.73175 0.79464 0.90125 0.85959 0.11723 0.07969 0.15510 1.17438 0.81384 0.75872 0.36882 0.91999 0.76641 0.90771 -0.10845 0.17990 -0.12699 1.17437 0.81382 0.75306 0.58163 0.91253 0.76079 0.94504 0.12973 0.21262 0.24888 1.17421 0.81431 0.72496 0.67689 0.93488 0.88761 0.90441 0.23295 0.14818 0.16552 1.17422 0.81432 0.72600 0.66702 0.93134 0.87976 0.91527 0.23243 0.14044 0.19489 1.17435 0.81399 0.75128 0.54644 0.91706 0.78386 0.93200 -0.00637 0.23887 0.19966 1.17428 0.81393 0.75424 0.42342 0.90260 0.82284 0.91589 -0.07751 0.19444 -0.18831 1.17413 0.81425 0.72064 0.74542 0.91419 0.92702 0.91711 0.18370 0.23804 0.21319 1.17436 0.81397 0.75244 0.56979 0.95495 0.76119 0.90871 0.13876 0.21315 0.07317 1.17456 0.81381 0.80850 0.19242 0.86561 0.74246 0.87374 0.12897 0.16578 0.12866 0.50255 0.22924 0.50929 0.26020 0.50637 0.23971 0.51186 0.26595 0.50888 0.19935 0.50391 0.20847 0.50875 0.19889 0.50930 0.25269 0.50959 0.24824 0.51055 0.26669 0.51043 0.25482 0.51001 0.24543 0.51163 0.26913 0.51833 0.24022 0.50951 0.25350 0.51085 0.25159 0.51092 0.22352 0.51147 0.20881 0.47057 0.14700 1.3119 0.7442 2.7005 3.0932 -135.8932 -121.6429 -127.3608 0.9521 1.1514 -5.3363 -7.5943 6.6561 0.9382 0.9521 1.1514 -5.3363 371.9736 -4.3950 49.4300 73.4465 21.7202 20.4967 59.0154 15.9769 4.9932 18.9353 -5360.6355 -2333.8061 -1381.4004 -289.3595 -310.5841 -380.0212 -153.1713 -150.4012 -116.8045 -1410.0694 -1280.1243 -638.1821 -127.9452 -94.4101 -137.8428 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.0612999999998 AuxInfo=1/0/N:17,13,14,15,18,12,6,7,11,9,10,16,8,19,1,2,5,3,4/E:(2,3)(7,8)(10,11)(15,16)/CRV:4.3,5.3,6.3,9.3,12.3,13.3,14.3,19.1/rA:38ClClOO1NCCC3CCC3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s2s7;s8;s8;s9;s10;s11;s12;s11;s15s16;s3s4s16;s6;s6;s7;s7;s9;s10;s12;s13;s13;s13;s14;s14;s14;s15;s17;s17;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.843417 0.000000 8.250835 7.490263 0.000000 7.346995 5.951743 2.321057 0.000000 3.234021 3.308861 6.156290 5.204368 0.000000 2.814946 3.372659 6.583744 5.215297 1.471582 0.000000 3.979322 2.829884 7.150004 6.257264 1.468268 2.525831 0.000000 4.038701 4.140504 4.877860 4.315505 1.432048 2.503703 2.500316 0.000000 1.922057 4.899257 6.828260 5.619438 2.513671 1.537484 3.728086 3.145708 0.000000 5.429444 1.923337 7.101197 6.111585 2.551831 3.427656 1.544243 3.200947 4.863472 0.000000 4.451755 5.307901 5.078567 5.150962 2.493677 3.718781 3.169553 1.438359 4.057515 3.973092 0.000000 4.961049 4.337878 3.705062 2.897411 2.474013 2.995937 3.585175 1.418492 3.594092 3.857595 2.460375 0.000000 2.805949 5.562039 7.570756 6.079194 3.873926 2.562566 4.994382 4.520932 1.528550 5.969580 5.526900 4.663770 0.000000 6.445267 2.802903 8.367676 7.513088 3.899060 4.790936 2.571037 4.556435 6.184282 1.528834 5.046256 5.307213 7.284243 0.000000 5.641514 6.325699 4.192192 4.876847 3.774108 4.881169 4.484139 2.456383 5.101969 5.035419 1.418793 2.803334 6.471473 6.071624 0.000000 6.040708 5.569788 2.407454 2.445502 3.776717 4.368183 4.803211 2.470524 4.741279 4.973765 2.850992 1.414814 5.751071 6.315675 2.433225 0.000000 4.142998 5.855874 6.547201 6.639799 2.964711 4.214068 3.210048 2.578880 4.424105 4.309303 1.515176 3.861152 5.947403 5.067075 2.537610 4.362116 0.000000 6.348263 6.457779 2.784796 3.712781 4.291754 5.164350 5.171995 2.859756 5.408064 5.476483 2.475394 2.451523 6.589632 6.648625 1.407653 1.417613 3.847151 0.000000 7.144571 6.203710 1.406505 1.256287 4.956990 5.267825 5.999413 3.805461 5.612225 5.965396 4.334807 2.484933 6.331740 7.322845 3.813159 1.484864 5.845098 2.540963 0.000000 2.932412 3.089102 7.612597 6.142294 2.100714 1.102931 2.545238 3.404698 2.166356 3.394811 4.541551 3.995584 2.835428 4.551049 5.801848 5.395972 4.794384 6.175874 6.274568 0.000000 3.793561 3.155372 6.101132 4.443182 2.161598 1.112417 3.185923 2.810581 2.146914 3.653711 4.198405 2.756820 2.702092 5.104267 5.161538 4.098283 4.984691 5.147110 4.720164 1.764702 0.000000 3.688862 2.967194 8.121202 7.070177 2.105165 2.623494 1.104896 3.403886 3.734825 2.176965 4.083045 4.468897 4.834415 2.840066 5.457381 5.762699 3.883470 6.180308 6.916157 2.192465 3.410047 0.000000 4.264974 3.794316 7.364674 6.804660 2.119960 3.399746 1.108431 2.739142 4.355489 2.133274 2.866376 4.008968 5.746554 2.702094 4.158899 5.026638 2.513311 5.088352 6.356024 3.504947 4.144978 1.772812 0.000000 2.416714 5.467432 6.039771 5.094794 2.715090 2.193857 4.105128 2.812584 1.102067 5.220948 3.538049 3.128395 2.194319 6.600214 4.370777 4.043447 4.077708 4.604614 4.933707 3.087244 2.615337 4.359078 4.570415 0.000000 5.913255 2.416146 6.188564 5.358927 2.750282 3.756374 2.193814 2.879941 5.135259 1.102533 3.603920 3.279606 6.283009 2.197498 4.421283 4.199708 4.246446 4.693281 5.133722 4.008319 3.796588 3.093603 2.583046 5.285712 0.000000 5.143709 3.864398 4.028006 2.543554 2.719682 2.768434 3.807557 2.190500 3.511898 3.896995 3.462213 1.094657 4.296437 5.403074 3.897454 2.155867 4.761189 3.428758 2.644750 3.688294 2.141917 4.549405 4.480722 3.260630 3.410965 0.000000 3.026073 5.385986 8.460023 6.837743 4.201736 2.803154 5.065876 5.115046 2.183826 5.987333 6.174430 5.363446 1.104042 7.177854 7.244520 6.567430 6.464100 7.435706 7.164235 2.630397 2.989429 4.683889 5.889894 3.110902 6.464699 4.912352 0.000000 2.949124 6.641722 8.020107 6.693740 4.689201 3.517631 5.847427 5.208041 2.182291 6.935955 6.032810 5.372813 1.102016 8.234016 6.892474 6.315446 6.357290 7.037066 6.882419 3.817361 3.739756 5.676884 6.486453 2.529784 7.231519 5.118252 1.789048 0.000000 3.805758 5.506202 7.025438 5.346013 4.172525 2.843262 5.368939 4.629325 2.168179 6.120616 5.765636 4.433144 1.107358 7.520152 6.563027 5.435274 6.435364 6.445381 5.772469 3.258828 2.529012 5.348105 6.202117 2.555804 6.297801 3.873421 1.793082 1.789860 0.000000 6.309969 3.024843 9.258955 8.274387 4.223467 4.914309 2.813033 5.142317 6.254863 2.184234 5.670333 5.992246 7.257953 1.104295 6.826427 7.116449 5.498387 7.482138 8.147556 4.438642 5.332847 2.635490 3.006126 6.821134 3.113558 6.019738 6.999341 8.191614 7.597089 0.000000 7.426245 2.940732 8.574363 7.674951 4.724313 5.530104 3.525951 5.262395 6.995907 2.182470 5.816026 5.795077 8.012810 1.102113 6.703975 6.716844 5.996315 7.123316 7.566052 5.298891 5.660059 3.825877 3.734684 7.401436 2.534472 5.789029 7.890023 9.011514 8.133273 1.788712 0.000000 6.654427 3.804653 8.431527 7.872473 4.183512 5.305427 2.851678 4.641867 6.577058 2.170126 4.807589 5.526667 7.816662 1.107623 5.753606 6.388957 4.641743 6.482710 7.509282 5.183550 5.733921 3.256284 2.528735 6.872850 2.559911 5.827778 7.799000 8.695131 8.117003 1.793630 1.789446 0.000000 6.222925 7.257549 4.837127 5.839788 4.654775 5.816569 5.219256 3.444961 5.939399 5.816046 2.166201 3.899651 7.336395 6.685284 1.096567 3.426753 2.713761 2.167220 4.702633 6.692023 6.189286 6.155531 4.698858 5.182858 5.232977 4.993840 8.113605 7.668647 7.504916 7.428700 7.339418 6.208100 0.000000 4.837950 5.735146 7.103446 7.199433 3.337232 4.713805 3.084214 3.126852 5.183994 3.980755 2.192697 4.417735 6.706674 4.432847 3.118300 4.944551 1.108947 4.417853 6.414947 5.132018 5.477786 3.759651 2.116337 4.986831 3.965426 5.271921 7.102634 7.208586 7.196523 4.881577 5.353217 3.827315 3.190419 0.000000 4.662475 6.950794 6.793236 7.187492 3.982429 5.131973 4.308547 3.441869 5.101628 5.395332 2.164900 4.576317 6.584633 6.093852 2.659025 4.820047 1.103589 4.036232 6.277096 5.757531 5.896006 4.931646 3.572250 4.605091 5.272784 5.551119 7.180790 6.842978 7.096707 6.524121 7.009345 5.574433 2.420262 1.776108 0.000000 3.126388 5.661711 7.135221 6.935771 2.630166 3.653537 2.927502 2.727572 3.713566 4.299872 2.163780 4.092227 5.207378 5.094518 3.387369 4.845131 1.104828 4.570632 6.288336 4.108627 4.582842 3.328148 2.393717 3.542953 4.480455 4.830494 5.637418 5.581376 5.836699 5.324332 6.108506 4.817962 3.689023 1.787955 1.796018 0.000000 7.335316 7.441154 2.429008 4.023204 5.384563 6.226423 6.237995 3.952599 6.399161 6.469369 3.467226 3.440116 7.516234 7.582301 2.185250 2.177549 4.720510 1.092872 2.767946 7.251828 6.154637 7.259253 6.104714 5.531019 5.620042 4.323639 8.408619 7.897562 7.314198 8.461853 7.991643 7.361917 2.513339 5.255034 4.729915 5.513360 0.000000 8.978601 7.984470 0.994621 2.375021 6.909507 7.205749 7.916277 5.704033 7.447212 7.782455 6.020028 4.435553 8.040405 9.058968 5.181131 3.257918 7.503275 3.774887 1.962406 8.212814 6.606456 8.859928 8.208587 6.691693 6.865719 4.562563 8.918727 8.484406 7.384299 9.949071 9.190826 9.192356 5.828836 8.058629 7.771866 8.051670 3.393904 0.000000 0.3019991 0.2094057 0.1801583 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= 233 233 233 233 233 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 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= 12880 NPrTT= 63289 LenC2= 11374 LenP2D= 35325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.28D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 234 234 234 234 235 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1668.67427361250 -1668.72962608591 -0.055352473416 -1668.94812423444 -0.218498148529 -1667.80659645628 1.141527778163 -1668.91190200488 -1.105305548598 -1669.05538046675 -0.143478461868 -1669.05551712964 -0.000136662895 -1669.05590850501 -0.000391375368 -1669.05592781141 -0.000019306405 -1669.05593067513 -0.000002863718 -1669.05597331703 -0.000042641897 -1669.05597592870 -0.000002611668 -1669.05597563449 0.000000294202 -1669.05597597518 -0.000000340687 -1669.05597598537 -0.000000010184 -1669.05597598592 -0.000000000558 -1669.05597598604 -0.000000000114 -1669.05597598606 -0.000000000027 -1669.05597599 18 1.663585024554e+03 -7.410858120731e+03 2.338980355593e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200162 IEndB= 200162 NGot= 402653184 MDV= 402529443 LenX= 402529443 LenY= 402469466 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. 5.16146091e-01 2.92801639e-01 1.06247573e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.031706592 -0.004820022 0.019975039 -0.027889394 0.005144112 -0.024097731 0.020141119 0.008059186 0.022594137 -0.007908442 -0.016777884 -0.069826919 -0.011932783 0.011823594 0.023883328 0.008284859 -0.008368787 -0.018748398 0.006468134 -0.002993652 -0.002517291 0.001725680 -0.008713852 -0.019361947 0.024719666 0.005387218 -0.007154986 0.019555924 -0.008366396 0.013173878 -0.002785530 0.001097698 0.003075871 0.000471486 0.001760823 -0.003869526 -0.001114439 0.011376191 -0.005493460 -0.001555225 -0.013565678 0.001832851 0.003299699 0.000588660 0.003334384 0.004550843 0.000199671 -0.009164286 -0.014959254 0.001984979 0.007172606 0.011463432 0.003613442 0.008394775 0.003275451 0.010627982 0.046657330 0.005438224 0.004262753 0.004900027 -0.003665325 0.002612878 0.005172458 0.002447679 -0.003420987 -0.002678205 0.001250136 0.001794470 -0.007407055 -0.003602816 -0.002361701 -0.007407764 -0.005959681 0.003392850 0.009404973 -0.000300975 -0.000434940 0.001695770 -0.001928645 -0.003669901 -0.002242844 -0.000578522 0.001634476 0.002995943 0.005790479 -0.000628114 -0.001317156 -0.003096209 0.003066579 0.002967041 -0.000068752 -0.001471920 -0.002715845 0.005719385 0.000806876 0.002723792 -0.001116189 0.001280142 0.003429288 -0.001451907 -0.003763085 0.002910469 0.003164492 0.001633718 0.001889970 -0.000892993 -0.001383873 -0.001422628 -0.000142461 -0.000333935 -0.000909213 -0.005110552 -0.001073570 -0.001848675 0.069826919 0.011901993 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1669.08478302133 -1669.08479972410 -0.000016702776 -1669.08479965126 0.000000072845 -1669.08479981622 -0.000000164961 -1669.08479984050 -0.000000024284 -1669.08479984927 -0.000000008768 -1669.08479984955 -0.000000000284 -1669.08479984961 -0.000000000055 -1669.08479984960 0.000000000009 -1669.08479985 9 1.662712863804e+03 -7.392567677279e+03 2.330444798739e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200162 IEndB= 200162 NGot= 402653184 MDV= 402529443 LenX= 402529443 LenY= 402469466 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 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 -100.681494 -100.676208 -18.809087 -18.763301 -14.015979 -10.036546 -9.967824 -9.963753 -9.952687 -9.947004 -9.941054 -9.929903 -9.929807 -9.915683 -9.915227 -9.914456 -9.908048 -9.901982 -9.897955 -9.160317 -9.154923 -6.985449 -6.980090 -6.972800 -6.972655 -6.967372 -6.967316 -1.013598 -0.932399 -0.871074 -0.790161 -0.776539 -0.762629 -0.721904 -0.697000 -0.689393 -0.677258 -0.652565 -0.644810 -0.611159 -0.580567 -0.558975 -0.544248 -0.531299 -0.521497 -0.480254 -0.459292 -0.440463 -0.436399 -0.424060 -0.420873 -0.414137 -0.403821 -0.400385 -0.397605 -0.389011 -0.385827 -0.380780 -0.367459 -0.363242 -0.356974 -0.351445 -0.344069 -0.339773 -0.335308 -0.328044 -0.324236 -0.321768 -0.315569 -0.311392 -0.307211 -0.274422 -0.255073 -0.251679 -0.248755 -0.246250 -0.245147 -0.233348 -0.232367 -0.177572 -0.088977 -0.047190 -0.031292 -0.026136 0.000173 0.039648 0.071156 0.073444 0.076958 0.088130 0.089144 0.101940 0.104226 0.110101 0.115966 0.128303 0.130829 0.137863 0.141037 0.143842 0.154038 0.157817 0.159690 0.163898 0.165616 0.173291 0.175471 0.184162 0.185761 0.192876 0.198916 0.204730 0.206050 0.227312 0.228948 0.235470 0.240638 0.244689 0.255825 0.258663 0.263213 0.271646 0.272846 0.282318 0.292018 0.297751 0.307124 0.317025 0.319531 0.325263 0.329643 0.337727 0.340893 0.347406 0.360382 0.361668 0.376100 0.377957 0.385893 0.390843 0.400870 0.411883 0.412511 0.415325 0.428163 0.434664 0.451421 0.456371 0.471757 0.477607 0.481832 0.492365 0.507703 0.522825 0.538957 0.543822 0.559415 0.583619 0.599472 0.607985 0.621766 0.622817 0.634817 0.644106 0.652229 0.663892 0.694675 0.701888 0.713208 0.729670 0.743064 0.748213 0.767308 0.793633 0.803046 0.823075 0.831916 0.835010 0.839062 0.856582 0.866405 0.892325 0.927003 0.943278 0.946089 0.956059 0.963129 0.971959 0.981040 1.026871 1.034200 1.039037 1.052975 1.064400 1.071832 1.078277 1.079693 1.084974 1.098381 1.122548 1.130390 1.148076 1.154063 1.190516 1.192819 1.214098 1.218781 1.237217 1.254522 1.314380 1.354730 1.381194 1.405924 1.474369 1.561807 1.592871 1.724172 5.914766 5.921715 5.936815 5.944049 5.950362 5.969112 8.684157 8.727790 22.287830 22.469089 22.481776 22.489725 22.565040 22.591009 22.603841 22.614917 22.628119 22.637293 22.638607 22.686532 22.721640 22.787406 31.580307 41.461843 41.544753 217.557160 217.606758 137.017071 137.017121 29.116252 29.117233 22.047471 15.956601 15.959186 15.959138 15.955818 15.957682 15.957782 15.953335 15.955717 15.952618 15.954260 15.954568 15.956479 15.956426 15.955488 21.398163 21.398294 20.480335 20.480424 20.496645 20.497017 20.496938 20.497046 2.504528 2.847848 1.749155 1.564696 1.976751 2.162730 1.607521 2.278826 2.052423 1.941705 1.517370 1.493139 1.595516 1.742025 1.532323 1.480323 1.489479 1.636857 1.386184 1.229470 1.304607 1.421750 1.242392 1.439247 1.484675 1.615210 1.684779 1.465166 1.180989 1.205000 1.058410 1.324164 1.198064 1.301816 1.263522 1.410896 1.802866 1.451948 1.293933 1.266804 1.448958 1.702751 1.564062 1.523697 2.360092 2.140128 2.277429 1.838393 2.180894 2.122004 2.360050 1.433992 1.753766 1.820202 1.480231 2.371934 2.379713 1.951359 1.582301 1.370790 1.277812 1.179449 1.174950 1.584908 1.234137 1.252649 1.229524 1.220939 1.284624 1.230056 1.358093 1.308285 1.908719 1.344852 1.232920 1.223137 1.241414 1.382595 1.269151 1.155710 1.417684 1.395896 1.661094 1.633709 1.473502 1.227734 1.492974 1.600386 1.326611 1.449766 1.447994 1.464561 1.355443 1.395589 1.583170 1.509203 1.569351 1.715526 1.467606 1.488996 1.680362 1.396213 1.458599 1.742474 1.550847 1.817965 2.271251 1.750118 2.307845 1.850727 1.921495 2.264734 1.976035 1.766205 2.039613 2.333501 2.211532 2.227269 2.021319 2.440376 2.123466 2.099114 1.955088 2.164267 2.137445 2.285270 1.899818 2.154280 1.783594 2.200988 2.363938 2.509083 2.722944 2.399243 3.338012 2.888040 2.563120 2.240099 2.558269 2.409909 2.681867 2.870837 3.035178 2.975146 2.693453 3.068415 2.648807 2.639815 2.638530 2.994742 2.696194 2.810253 2.859232 3.028666 2.679893 3.046864 3.114728 3.110335 3.090707 2.981302 2.937444 3.041427 2.920459 2.924153 2.882937 2.739150 2.774227 2.818786 2.874889 2.697449 2.804638 2.692712 2.958977 2.758388 2.752075 2.915395 2.838320 2.804550 2.676506 2.794245 2.703736 2.879682 2.890175 2.725161 2.872738 2.915081 2.980960 4.495307 4.659005 5.175645 16.526149 16.529112 16.564215 16.560136 16.518394 16.525690 34.761574 34.783988 57.410561 57.413450 57.410608 57.408550 57.404221 57.400830 57.402294 57.398810 57.377630 57.391132 57.378375 57.393767 57.399882 57.383804 80.070288 105.853671 105.841327 561.725558 561.781750 1.662712863804D+03 PT14241.800S Wed Oct 4 14:02:08 2017 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 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.038244 -0.042787 -0.450129 -0.226390 -0.214615 -0.411608 -0.352684 0.267670 -0.348972 -0.357960 0.345677 -0.532473 -0.663916 -0.675673 -0.351143 0.264174 -0.847686 -0.360506 0.105503 0.268205 0.230511 0.253916 0.222189 0.291773 0.287619 0.292361 0.238017 0.242165 0.222755 0.234751 0.244561 0.219242 0.241448 0.236989 0.237557 0.265556 0.279715 0.382431 0.00000 -10.03655 -9.96782 -9.96375 -9.95269 -9.94700 -9.94105 -9.92990 -9.92981 -9.91568 -9.91523 -9.91446 -9.90805 -9.90198 -9.89796 -9.16032 -9.15492 -6.98545 -6.98009 -6.97280 -6.97265 -6.96737 -6.96732 -1.01360 -0.93240 -0.87107 -0.79016 -0.77654 -0.76263 -0.72190 -0.69700 -0.68939 -0.67726 -0.65257 -0.64481 -0.61116 -0.58057 -0.55897 -0.54425 -0.53130 -0.52150 -0.48025 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10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74382 1.22405 0.97397 1.01231 1.07754 0.93373 1.79215 1.80206 1.79328 0.22882 0.22792 0.22875 0.78126 0.90834 0.79489 0.77425 0.98453 0.81464 0.74383 1.22404 0.97405 1.01204 1.07918 0.93178 1.80207 1.80220 1.78324 0.22805 0.22764 0.22951 0.90725 0.91258 0.66767 0.98313 0.97793 0.60424 1.13236 0.85938 0.95259 0.89322 0.99685 1.26572 1.18217 0.23061 0.51643 0.41136 1.13253 0.85916 0.97503 0.85874 1.29507 1.02942 1.04999 0.46194 0.38323 0.21013 1.15908 0.83119 0.79840 0.76118 0.98751 1.01359 1.09235 0.09023 0.21342 0.24500 1.17433 0.81419 0.73368 0.62338 0.94433 0.84540 0.84658 0.22609 0.04008 0.11259 1.17432 0.81416 0.73234 0.63450 0.90175 0.80324 0.93093 0.17381 0.04936 0.18259 1.17438 0.81392 0.75539 0.39511 0.84033 0.80935 0.92126 -0.09369 0.22355 -0.14087 1.17458 0.81392 0.73417 0.71457 0.80488 0.90512 0.80296 0.17004 0.08624 0.10365 1.17460 0.81392 0.73656 0.70461 0.95111 0.90260 0.65660 0.21404 0.06557 0.07904 1.17443 0.81389 0.75790 0.41149 0.91542 0.74888 0.90056 -0.08963 0.20941 -0.16452 1.17434 0.81387 0.74832 0.58638 0.90583 0.76100 0.95561 0.10337 0.23431 0.21423 1.17423 0.81434 0.72552 0.67973 0.92775 0.91335 0.87497 0.20923 0.19441 0.12995 1.17423 0.81434 0.72557 0.67864 0.91979 0.87845 0.91721 0.19445 0.14067 0.19302 1.17439 0.81402 0.75155 0.55425 0.91043 0.76478 0.93939 0.00970 0.25044 0.19402 1.17432 0.81394 0.75275 0.44572 0.90183 0.80872 0.91036 -0.12178 0.23510 -0.19428 1.17418 0.81429 0.72123 0.74312 0.91309 0.91962 0.90422 0.21181 0.21989 0.21194 1.17438 0.81400 0.75180 0.57793 0.95352 0.74778 0.90985 0.15599 0.22665 0.05338 1.17464 0.81381 0.80564 0.24736 0.82840 0.72611 0.88373 0.11814 0.18055 0.12636 0.51162 0.23942 0.51125 0.26783 0.51180 0.24267 0.51377 0.25341 0.51242 0.20514 0.51192 0.20970 0.51058 0.20927 0.50769 0.26218 0.50798 0.24709 0.50608 0.27556 0.50739 0.26133 0.50749 0.24433 0.50651 0.28303 0.51587 0.24844 0.50830 0.27170 0.51030 0.25783 0.50360 0.22621 0.51175 0.21338 0.47280 0.14453 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 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.096311 -0.090433 -0.440692 -0.255235 -0.191965 -0.360636 -0.396997 0.301262 -0.310133 -0.298646 0.322160 -0.497265 -0.643472 -0.636384 -0.362984 0.273323 -0.833393 -0.365277 0.095244 0.248964 0.220916 0.245531 0.232821 0.282435 0.278378 0.280142 0.230134 0.244939 0.218359 0.231285 0.248180 0.210459 0.235689 0.219991 0.231875 0.270188 0.274871 0.382677 0.00000 5.61328280e-02 -4.32998370e-01 9.56021819e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1427 -1.1006 2.4300 2.6714 -124.9685 -125.3147 -129.0562 7.1240 2.8925 -10.6229 1.4780 1.1317 -2.6097 7.1240 2.8925 -10.6229 256.0217 -48.2212 65.8495 57.1876 -24.1968 -10.1931 46.9327 4.5635 5.6234 25.2489 -4015.2357 -2649.9819 -1826.1805 83.2693 -225.0129 -60.0443 -136.7432 -37.1316 -69.6555 -1239.8098 -1069.6864 -797.9682 -86.7426 -45.4316 -70.5050 0 -1669.0847998 3.701E-9 1.785E-5 1.0988451,0.8414236,-1.9402687,5.2965498,2.1504892,-7.8978993 C01[X(C14H19Cl2N1O2)] 0.0561328 -0.4329984 0.9560218 @ 0.000000960 -0.000013080 -0.000020765 -0.000006561 -0.000006247 0.000006217 0.000025471 -0.000007440 0.000003318 -0.000006730 -0.000003257 -0.000084624 0.000044286 0.000037996 0.000009272 -0.000010809 0.000031803 -0.000015528 -0.000032374 -0.000038789 -0.000001756 -0.000026493 0.000003427 0.000034508 -0.000002162 -0.000028579 0.000028845 0.000002427 -0.000013261 -0.000000448 0.000003271 -0.000008762 -0.000017885 0.000002706 0.000012539 -0.000011547 0.000004141 -0.000001311 -0.000028121 -0.000007012 -0.000003317 -0.000000092 0.000005261 -0.000006948 0.000005359 0.000013047 -0.000009938 -0.000023438 -0.000013621 0.000000280 0.000014992 0.000006311 0.000003525 0.000000194 -0.000015594 -0.000014588 0.000096658 -0.000009038 0.000019338 0.000013471 0.000010187 0.000002115 -0.000009808 -0.000015589 -0.000005102 0.000003189 0.000009177 0.000028667 -0.000009586 0.000012064 0.000012173 -0.000009653 -0.000006069 0.000000305 0.000011843 0.000004728 -0.000006487 0.000001553 0.000002606 -0.000002867 0.000001536 0.000011355 -0.000003528 0.000003614 0.000003106 -0.000002667 -0.000005769 -0.000006518 0.000003872 0.000008207 -0.000006654 0.000005347 0.000004966 -0.000003936 0.000007613 0.000007004 0.000000168 0.000002070 -0.000000052 0.000000680 0.000005257 0.000000612 0.000000824 0.000008420 -0.000007566 0.000006916 0.000006567 0.000000533 -0.000000528 -0.000004908 -0.000002952 -0.000000005 -0.000010239 -0.000006298 285.0612999999998 AuxInfo=1/0/N:17,13,14,15,18,12,6,7,11,9,10,16,8,19,1,2,5,3,4/E:(2,3)(7,8)(10,11)(15,16)/CRV:4.3,5.3,6.3,9.3,12.3,13.3,14.3,19.1/rA:38ClClOO1NCCC3CCC3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s2s7;s8;s8;s9;s10;s11;s12;s11;s15s16;s3s4s16;s6;s6;s7;s7;s9;s10;s12;s13;s13;s13;s14;s14;s14;s15;s17;s17;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000108290 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H19Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.0612999999998 0 1 AuxInfo=1/0/N:17,13,14,15,18,12,6,7,11,9,10,16,8,19,1,2,5,3,4/E:(2,3)(7,8)(10,11)(15,16)/CRV:4.3,5.3,6.3,9.3,12.3,13.3,14.3,19.1/rA:38ClClOO1NCCC3CCC3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s2s7;s8;s8;s9;s10;s11;s12;s11;s15s16;s3s4s16;s6;s6;s7;s7;s9;s10;s12;s13;s13;s13;s14;s14;s14;s15;s17;s17;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11477.inp" -scrdir="/scratch/" chk=000108290-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 000108290 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000285 0.000060 0.108409 0.027752 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.887955e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1730.3252106146 244 556 244 80 80 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 0 285.0612999999998 AuxInfo=1/0/N:17,13,14,15,18,12,6,7,11,9,10,16,8,19,1,2,5,3,4/E:(2,3)(7,8)(10,11)(15,16)/CRV:4.3,5.3,6.3,9.3,12.3,13.3,14.3,19.1/rA:38ClClOO1NCCC3CCC3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s2s7;s8;s8;s9;s10;s11;s12;s11;s15s16;s3s4s16;s6;s6;s7;s7;s9;s10;s12;s13;s13;s13;s14;s14;s14;s15;s17;s17;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.843418 0.000000 8.250835 7.490262 0.000000 7.346995 5.951742 2.321057 0.000000 3.234022 3.308861 6.156290 5.204367 0.000000 2.814947 3.372659 6.583743 5.215297 1.471583 0.000000 3.979322 2.829884 7.150004 6.257264 1.468268 2.525831 0.000000 4.038701 4.140504 4.877859 4.315505 1.432049 2.503703 2.500316 0.000000 1.922057 4.899258 6.828260 5.619438 2.513671 1.537485 3.728087 3.145708 0.000000 5.429444 1.923337 7.101197 6.111585 2.551830 3.427655 1.544243 3.200947 4.863472 0.000000 4.451756 5.307902 5.078567 5.150962 2.493677 3.718782 3.169554 1.438359 4.057515 3.973092 0.000000 4.961049 4.337878 3.705062 2.897411 2.474012 2.995936 3.585175 1.418491 3.594092 3.857595 2.460375 0.000000 2.805949 5.562039 7.570756 6.079193 3.873927 2.562566 4.994382 4.520932 1.528550 5.969579 5.526900 4.663769 0.000000 6.445268 2.802903 8.367676 7.513088 3.899060 4.790936 2.571037 4.556436 6.184283 1.528834 5.046257 5.307213 7.284243 0.000000 5.641515 6.325699 4.192191 4.876847 3.774108 4.881169 4.484139 2.456382 5.101970 5.035419 1.418793 2.803334 6.471473 6.071624 0.000000 6.040709 5.569788 2.407453 2.445502 3.776718 4.368184 4.803211 2.470525 4.741279 4.973765 2.850992 1.414814 5.751071 6.315675 2.433225 0.000000 4.142999 5.855875 6.547201 6.639799 2.964712 4.214069 3.210048 2.578881 4.424105 4.309303 1.515177 3.861152 5.947404 5.067075 2.537610 4.362116 0.000000 6.348263 6.457779 2.784795 3.712780 4.291753 5.164349 5.171994 2.859755 5.408064 5.476482 2.475393 2.451523 6.589632 6.648625 1.407653 1.417612 3.847151 0.000000 7.144571 6.203710 1.406505 1.256287 4.956990 5.267825 5.999414 3.805460 5.612225 5.965396 4.334806 2.484934 6.331740 7.322846 3.813158 1.484864 5.845098 2.540962 0.000000 2.932412 3.089103 7.612597 6.142294 2.100714 1.102931 2.545239 3.404699 2.166356 3.394811 4.541551 3.995584 2.835428 4.551049 5.801848 5.395972 4.794384 6.175874 6.274569 0.000000 3.793561 3.155372 6.101131 4.443181 2.161598 1.112417 3.185924 2.810581 2.146915 3.653710 4.198405 2.756820 2.702092 5.104267 5.161537 4.098283 4.984691 5.147109 4.720164 1.764703 0.000000 3.688862 2.967195 8.121202 7.070176 2.105165 2.623494 1.104895 3.403886 3.734825 2.176965 4.083045 4.468897 4.834415 2.840066 5.457380 5.762699 3.883470 6.180307 6.916157 2.192465 3.410047 0.000000 4.264975 3.794316 7.364673 6.804659 2.119960 3.399746 1.108430 2.739142 4.355489 2.133273 2.866376 4.008967 5.746554 2.702094 4.158899 5.026638 2.513312 5.088351 6.356024 3.504947 4.144977 1.772811 0.000000 2.416714 5.467432 6.039770 5.094793 2.715090 2.193857 4.105129 2.812583 1.102068 5.220948 3.538048 3.128394 2.194319 6.600214 4.370777 4.043447 4.077709 4.604613 4.933706 3.087244 2.615337 4.359079 4.570415 0.000000 5.913255 2.416146 6.188563 5.358927 2.750281 3.756373 2.193814 2.879942 5.135259 1.102534 3.603921 3.279606 6.283008 2.197499 4.421283 4.199708 4.246446 4.693281 5.133722 4.008319 3.796587 3.093603 2.583045 5.285712 0.000000 5.143709 3.864398 4.028006 2.543554 2.719681 2.768433 3.807558 2.190500 3.511898 3.896994 3.462213 1.094657 4.296436 5.403074 3.897454 2.155868 4.761189 3.428758 2.644751 3.688294 2.141917 4.549405 4.480721 3.260630 3.410964 0.000000 3.026073 5.385986 8.460022 6.837743 4.201736 2.803154 5.065876 5.115045 2.183825 5.987333 6.174429 5.363445 1.104041 7.177854 7.244519 6.567430 6.464100 7.435705 7.164235 2.630397 2.989429 4.683889 5.889894 3.110902 6.464699 4.912351 0.000000 2.949124 6.641723 8.020106 6.693740 4.689202 3.517631 5.847428 5.208041 2.182291 6.935955 6.032810 5.372813 1.102017 8.234016 6.892474 6.315447 6.357291 7.037066 6.882419 3.817362 3.739757 5.676884 6.486453 2.529784 7.231519 5.118252 1.789047 0.000000 3.805758 5.506203 7.025438 5.346013 4.172526 2.843263 5.368940 4.629325 2.168179 6.120616 5.765637 4.433144 1.107358 7.520153 6.563027 5.435274 6.435364 6.445381 5.772469 3.258829 2.529012 5.348106 6.202117 2.555804 6.297801 3.873421 1.793082 1.789860 0.000000 6.309969 3.024843 9.258954 8.274386 4.223466 4.914308 2.813032 5.142317 6.254863 2.184234 5.670333 5.992245 7.257953 1.104295 6.826426 7.116449 5.498387 7.482137 8.147556 4.438642 5.332846 2.635490 3.006125 6.821134 3.113557 6.019738 6.999342 8.191614 7.597090 0.000000 7.426245 2.940731 8.574363 7.674950 4.724312 5.530103 3.525950 5.262395 6.995907 2.182469 5.816026 5.795077 8.012809 1.102112 6.703975 6.716844 5.996315 7.123315 7.566052 5.298891 5.660059 3.825877 3.734683 7.401436 2.534472 5.789028 7.890023 9.011514 8.133273 1.788712 0.000000 6.654427 3.804653 8.431527 7.872473 4.183511 5.305427 2.851678 4.641868 6.577058 2.170127 4.807590 5.526667 7.816662 1.107623 5.753605 6.388957 4.641743 6.482710 7.509283 5.183550 5.733921 3.256283 2.528734 6.872850 2.559912 5.827778 7.799000 8.695130 8.117003 1.793629 1.789446 0.000000 6.222926 7.257549 4.837126 5.839788 4.654775 5.816569 5.219256 3.444961 5.939400 5.816046 2.166201 3.899651 7.336395 6.685284 1.096567 3.426753 2.713761 2.167220 4.702632 6.692023 6.189285 6.155531 4.698858 5.182858 5.232977 4.993840 8.113605 7.668647 7.504917 7.428699 7.339418 6.208100 0.000000 4.837951 5.735146 7.103445 7.199433 3.337232 4.713805 3.084213 3.126852 5.183994 3.980755 2.192698 4.417734 6.706674 4.432846 3.118300 4.944551 1.108946 4.417853 6.414947 5.132018 5.477786 3.759650 2.116338 4.986831 3.965426 5.271921 7.102634 7.208586 7.196523 4.881576 5.353216 3.827314 3.190419 0.000000 4.662475 6.950794 6.793235 7.187491 3.982429 5.131973 4.308546 3.441868 5.101628 5.395332 2.164899 4.576316 6.584633 6.093852 2.659025 4.820047 1.103589 4.036231 6.277095 5.757531 5.896005 4.931645 3.572250 4.605091 5.272784 5.551118 7.180789 6.842978 7.096707 6.524120 7.009344 5.574432 2.420263 1.776108 0.000000 3.126388 5.661711 7.135221 6.935770 2.630166 3.653537 2.927501 2.727572 3.713566 4.299872 2.163780 4.092226 5.207378 5.094519 3.387370 4.845131 1.104829 4.570631 6.288336 4.108626 4.582842 3.328148 2.393718 3.542953 4.480455 4.830494 5.637417 5.581375 5.836699 5.324331 6.108505 4.817962 3.689024 1.787956 1.796018 0.000000 7.335316 7.441153 2.429009 4.023204 5.384563 6.226422 6.237995 3.952598 6.399161 6.469369 3.467225 3.440116 7.516234 7.582300 2.185249 2.177549 4.720509 1.092872 2.767946 7.251828 6.154637 7.259252 6.104714 5.531018 5.620042 4.323640 8.408618 7.897562 7.314198 8.461852 7.991642 7.361917 2.513338 5.255034 4.729914 5.513360 0.000000 8.978601 7.984470 0.994621 2.375022 6.909507 7.205749 7.916278 5.704033 7.447212 7.782455 6.020028 4.435554 8.040405 9.058968 5.181131 3.257917 7.503276 3.774887 1.962406 8.212814 6.606456 8.859928 8.208587 6.691693 6.865719 4.562564 8.918727 8.484406 7.384300 9.949071 9.190826 9.192356 5.828836 8.058629 7.771865 8.051670 3.393904 0.000000 C14H19Cl2NO2 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 0 285.0612999999998 AuxInfo=1/0/N:17,13,14,15,18,12,6,7,11,9,10,16,8,19,1,2,5,3,4/E:(2,3)(7,8)(10,11)(15,16)/CRV:4.3,5.3,6.3,9.3,12.3,13.3,14.3,19.1/rA:38ClClOO1NCCC3CCC3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s2s7;s8;s8;s9;s10;s11;s12;s11;s15s16;s3s4s16;s6;s6;s7;s7;s9;s10;s12;s13;s13;s13;s14;s14;s14;s15;s17;s17;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3019991 0.2094057 0.1801583 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= 12880 NPrTT= 63289 LenC2= 11374 LenP2D= 35325. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.28D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 235 235 235 235 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1668.71813054580 -1668.73610378297 -0.017973237163 -1668.93987285916 -0.203769076191 -1668.09482932796 0.845043531196 -1668.99990710672 -0.905077778762 -1669.08287579621 -0.082968689491 -1669.08436504297 -0.001489246760 -1669.08469302077 -0.000327977799 -1669.08473516800 -0.000042147227 -1669.08484592256 -0.000110754563 -1669.08484330309 0.000002619477 -1669.08484711402 -0.000003810929 -1669.08484721441 -0.000000100398 -1669.08484734778 -0.000000133363 -1669.08484735153 -0.000000003748 -1669.08484735161 -0.000000000086 -1669.08484735163 -0.000000000022 -1669.08484735165 -0.000000000015 -1669.08484735 18 1.662712563431e+03 -7.392567076593e+03 2.330444455195e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200566 IEndB= 200566 NGot= 402653184 MDV= 402529039 LenX= 402529039 LenY= 402469062 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= 402652556 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= 800000000 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= 1.31D-14 1.00D-09 XBig12= 4.13D+02 1.02D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.37D+02 2.49D+00. 114 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 5.71D-01 9.50D-02. 114 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 2.10D-04 1.64D-03. 70 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 2.99D-08 1.54D-05. 5 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 2.55D-12 1.94D-07. 2 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 1.31D-15 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 533 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.958 -0.062 137.626 10.496 -4.580 204.490 387.475 -5.964 193.117 18.822 -27.543 426.101 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4542.600S Wed Oct 4 14:21:14 2017 -100.68155 -100.67617 -18.80909 -18.76330 -14.01599 -10.03655 -9.96784 -9.96374 -9.95270 -9.94701 -9.94105 -9.92989 -9.92982 -9.91569 -9.91522 -9.91446 -9.90805 -9.90198 -9.89796 -9.16037 -9.15489 -6.98550 -6.98005 -6.97285 -6.97270 -6.96733 -6.96728 -1.01360 -0.93240 -0.87108 -0.79017 -0.77654 -0.76263 -0.72191 -0.69701 -0.68939 -0.67726 -0.65257 -0.64481 -0.61116 -0.58057 -0.55897 -0.54425 -0.53130 -0.52150 -0.48026 -0.45930 -0.44046 -0.43640 -0.42406 -0.42087 -0.41414 -0.40382 -0.40039 -0.39761 -0.38901 -0.38583 -0.38078 -0.36746 -0.36324 -0.35697 -0.35145 -0.34407 -0.33977 -0.33531 -0.32804 -0.32424 -0.32177 -0.31557 -0.31139 -0.30721 -0.27442 -0.25509 -0.25172 -0.24875 -0.24624 -0.24512 -0.23335 -0.23237 -0.17758 -0.08898 -0.04719 -0.03131 -0.02612 0.00018 0.03965 0.07114 0.07344 0.07696 0.08812 0.08913 0.10193 0.10421 0.11009 0.11596 0.12830 0.13083 0.13786 0.14103 0.14384 0.15403 0.15781 0.15969 0.16389 0.16561 0.17328 0.17546 0.18417 0.18576 0.19289 0.19891 0.20474 0.20605 0.22732 0.22894 0.23543 0.24063 0.24469 0.25584 0.25867 0.26321 0.27163 0.27282 0.28231 0.29200 0.29774 0.30713 0.31705 0.31953 0.32524 0.32960 0.33773 0.34089 0.34739 0.36037 0.36167 0.37610 0.37792 0.38589 0.39085 0.40085 0.41191 0.41252 0.41531 0.42814 0.43471 0.45143 0.45636 0.47173 0.47761 0.48180 0.49237 0.50770 0.52282 0.53895 0.54381 0.55939 0.58358 0.59946 0.60796 0.62177 0.62281 0.63477 0.64409 0.65222 0.66391 0.69466 0.70190 0.71319 0.72967 0.74310 0.74820 0.76720 0.79363 0.80306 0.82305 0.83190 0.83499 0.83903 0.85658 0.86639 0.89230 0.92700 0.94326 0.94609 0.95606 0.96314 0.97195 0.98103 1.02688 1.03418 1.03903 1.05297 1.06440 1.07184 1.07827 1.07970 1.08498 1.09838 1.12260 1.13041 1.14809 1.15406 1.19053 1.19281 1.21409 1.21880 1.23724 1.25451 1.31433 1.35472 1.38115 1.40592 1.47436 1.56180 1.59286 1.72418 5.91473 5.92173 5.93678 5.94403 5.95042 5.96904 8.68415 8.72776 22.28783 22.46908 22.48178 22.48972 22.56504 22.59100 22.60384 22.61492 22.62811 22.63729 22.63860 22.68652 22.72164 22.78740 31.58030 41.46184 41.54475 217.55717 217.60674 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 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.096305 -0.090373 -0.440691 -0.255221 -0.191909 -0.360601 -0.396928 0.301199 -0.310203 -0.298892 0.322128 -0.497460 -0.643471 -0.636354 -0.362800 0.273398 -0.833357 -0.365400 0.095230 0.248926 0.220966 0.245523 0.232844 0.282447 0.278443 0.280226 0.230127 0.244937 0.218361 0.231282 0.248177 0.210464 0.235636 0.220005 0.231877 0.270177 0.274914 0.382679 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 Cl Cl O O N C C C C C C C C C C C C C C -0.096305 -0.090373 -0.058013 -0.255221 -0.191909 0.109291 0.081440 0.301199 -0.027755 -0.020448 0.322128 -0.217234 0.049953 0.053569 -0.127164 0.273398 -0.111299 -0.090486 0.095230 0.00000 -5.27465916e-02 2.92861069e-01 1.00823015e+00 2.19958361e+02 -6.17380745e-02 1.37626297e+02 1.04964090e+01 -4.57985600e+00 2.04490104e+02 -8.9089 -0.0030 -0.0014 -0.0009 2.8844 6.7855 15.3722 22.9202 32.3983 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 13.9909 22.7247 32.2167 42.8287 51.8673 68.2604 71.0368 108.5677 119.9783 140.4462 167.4675 203.5541 212.7480 218.5770 222.2668 260.0837 268.7806 296.3647 305.9197 314.9219 330.7109 344.7611 374.9419 389.9902 397.7770 439.2065 448.2052 510.7464 530.1577 543.3271 553.4000 566.8691 580.5512 584.4886 630.3271 690.9548 723.1698 734.1679 741.9856 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