Gaussian 09 GINC-KIMIK2023 CBGUSER 000192038 EM64L-G09RevD.01 19-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 311.6577999999998 0 1 AuxInfo=1/0/N:22,23,18,19,20,21,13,14,15,16,10,6,9,11,7,17,12,8,1,5,4,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1/rA:38ClOO1NN2CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4s5;s6;s7;s8;s1s5s7;s9;s9;s11;s11;s2s3s10;s13;s14;s15;s16;s18s19;s20s21;s6;s6;s10;s10;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20675.inp" -scrdir="/scratch/" chk=000192038.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000192038 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 16 16 14 14 12 12 12 12 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 18 18 19 19 20 20 21 21 22 23 12 17 38 17 6 7 8 8 12 9 24 25 10 12 11 13 14 17 26 27 15 16 18 28 19 29 20 30 21 31 22 32 22 33 23 34 23 35 36 37 1.688 1.37 0.997 1.2108 1.4756 1.408 1.4131 1.3615 1.3878 1.5097 1.1266 1.1176 1.477 1.4049 1.4669 1.4013 1.4026 1.505 1.1203 1.1222 1.404 1.4037 1.397 1.0954 1.3972 1.0927 1.3975 1.0916 1.3962 1.0953 1.3988 1.0894 1.3989 1.0894 1.3986 1.0895 1.3994 1.089 1.0888 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 6 6 7 8 4 4 4 9 9 24 4 4 10 4 4 5 6 6 13 7 7 7 17 17 26 8 8 15 1 1 5 9 9 18 9 9 19 11 11 20 11 11 21 2 2 3 13 13 22 14 14 22 15 15 23 16 16 23 18 18 19 20 20 21 2 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 38 7 8 8 12 9 24 25 24 25 25 10 12 12 5 11 11 13 14 14 17 26 27 26 27 27 15 16 16 5 7 7 18 28 28 19 29 29 20 30 30 21 31 31 3 10 10 22 32 32 22 33 33 23 34 34 23 35 35 19 36 36 21 37 37 113.0969 125.5807 127.1596 107.1996 105.9152 111.9543 108.4081 109.4526 110.7427 110.2332 105.8485 125.8567 105.2136 128.8854 110.4044 124.6409 124.9507 120.6432 119.4151 119.9363 112.2872 110.6257 109.4245 108.8198 110.0204 105.4373 119.2152 120.5886 120.1806 122.6592 126.0756 111.2647 119.9822 119.8655 120.1522 119.8638 119.9562 120.1798 119.6429 119.7901 120.5621 119.7722 119.9842 120.2385 120.055 109.9679 129.9418 120.0975 119.8897 120.0128 120.1779 119.8486 119.9734 120.2033 119.7665 120.0295 120.1192 119.9044 119.9752 119.9411 120.0276 120.0312 120.0737 119.9721 119.9531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 38 38 7 7 7 8 8 8 6 6 8 8 6 6 7 7 12 12 8 8 4 4 24 24 25 25 4 4 4 12 12 12 4 4 10 10 4 4 5 5 6 6 14 14 6 6 13 13 7 7 26 26 27 27 8 8 16 16 8 8 15 15 9 9 28 28 9 9 29 29 11 11 30 30 11 11 31 31 13 13 32 32 14 14 33 33 15 15 34 34 16 16 35 35 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 17 17 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 12 12 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 3 10 9 24 25 9 24 25 10 12 10 12 5 11 5 11 4 11 1 7 13 14 13 14 13 14 17 26 27 17 26 27 1 5 1 5 15 16 15 16 18 28 18 28 19 29 19 29 2 3 2 3 2 3 20 30 20 30 21 31 21 31 22 32 22 32 22 33 22 33 23 34 23 34 23 35 23 35 19 36 19 36 18 36 18 36 21 37 21 37 20 37 20 37 2.2276 -179.7255 67.5111 -54.9422 -169.9531 -115.6733 121.8734 6.8625 -5.3344 176.9126 177.3218 -0.4312 -176.7659 2.5374 0.5234 179.8267 -0.3848 -179.6855 -179.6465 0.1041 62.5326 -118.3067 -176.354 2.8067 -59.5577 119.6029 69.6776 -52.1109 -167.8521 -113.1083 125.1032 9.362 179.9509 0.2107 2.2905 -177.4497 -124.6088 56.8228 54.5945 -123.9739 179.2294 -0.8658 0.0731 179.9779 -178.9359 0.8637 0.2308 -179.9696 118.8067 -63.3984 -118.3807 59.4142 -3.3257 174.4693 -179.5121 -0.3114 -0.9377 178.263 179.5534 0.3769 0.9989 -178.1777 -0.2546 179.7766 179.8409 -0.1279 -0.3542 179.5881 179.8467 -0.2111 0.2438 179.9429 -178.9506 0.7485 -0.3647 -179.9771 178.8097 -0.8026 0.1319 -179.8033 -179.8993 0.1655 0.1734 -179.8914 -179.7688 0.1664 0.3879 -179.9964 -179.3105 0.3053 -0.3272 -179.943 179.2849 -0.331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 228 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= 14878 NPrTT= 75993 LenC2= 13005 LenP2D= 41292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 8.25D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00099 0.00462 0.00801 0.01265 0.01347 0.01502 0.01573 0.01883 0.01954 0.02024 0.02058 0.02071 0.02087 0.02096 0.02102 0.02104 0.02106 0.02109 0.02112 0.02114 0.02116 0.02118 0.02122 0.02135 0.02153 0.02201 0.02455 0.03763 0.04295 0.04926 0.05620 0.05674 0.06218 0.06558 0.10403 0.10485 0.13370 0.13680 0.15444 0.15914 0.15944 0.15987 0.15999 0.16000 0.16000 0.16004 0.16020 0.16039 0.16068 0.20341 0.21763 0.21993 0.22004 0.22025 0.22069 0.22981 0.23314 0.23559 0.24091 0.24821 0.24893 0.24987 0.25105 0.25917 0.26349 0.27701 0.29873 0.30959 0.31380 0.31465 0.31831 0.32396 0.32606 0.33521 0.34278 0.34517 0.34643 0.34797 0.34873 0.34889 0.34897 0.34917 0.34938 0.35003 0.35389 0.36394 0.37581 0.41383 0.41621 0.41727 0.41779 0.43125 0.43478 0.44775 0.45359 0.45469 0.45722 0.45850 0.46109 0.46200 0.46537 0.47905 0.48335 0.49271 0.50756 0.52562 0.97595 RFO step: Lambda=-1.17948155D-08. 1 2 0.00084309 0.00000054 0.00000033 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 3.39493 2.63817 1.88271 2.36440 2.78885 2.66529 2.65596 2.57464 2.59452 2.88846 2.08752 2.08671 2.83018 2.64145 2.78362 2.67766 2.67985 2.88720 2.09597 2.08292 2.68951 2.68988 2.67188 2.07151 2.66870 2.07369 2.66222 2.06817 2.66800 2.07015 2.67090 2.07052 2.67378 2.07059 2.67530 2.07029 2.67089 2.07034 2.07019 2.07028 1.91351 2.16592 2.23203 1.87847 1.83792 1.99403 1.88026 1.87016 1.92888 1.92283 1.86203 2.19375 1.81535 2.27391 1.92554 2.20902 2.14859 2.12999 2.07523 2.07771 2.00144 1.93837 1.90252 1.86557 1.88837 1.86192 2.05644 2.15259 2.07324 2.12722 2.18851 1.96743 2.10143 2.09068 2.09101 2.10448 2.08768 2.09102 2.10452 2.06663 2.11201 2.10080 2.10441 2.07687 2.13335 1.93197 2.21742 2.09933 2.08878 2.09508 2.09654 2.09114 2.09549 2.09968 2.08850 2.09501 2.10176 2.08551 2.09579 2.08683 2.09852 2.09783 2.08594 2.09889 2.09829 -0.00227 3.10967 1.36083 -0.78945 -2.78727 -1.92126 2.21164 0.21382 -0.14272 3.01743 3.11510 -0.00793 -3.00774 0.12499 0.01187 -3.13858 -0.01050 3.13959 -3.12903 0.00542 0.38802 -2.77807 2.51177 -0.65432 -1.71803 1.39906 1.35368 -0.76339 -2.80987 -1.81152 2.35460 0.30811 3.13582 0.00166 0.01398 -3.12017 -2.58112 0.60711 0.55056 -2.54440 3.11164 -0.04249 -0.00543 3.12363 -3.10793 0.03493 0.00991 -3.13041 2.57379 -0.59923 -1.55291 1.55726 0.44643 -2.72658 -3.12271 0.01236 -0.02557 3.10949 3.12465 0.03407 0.03012 -3.06046 -0.00198 3.13940 -3.13104 0.01035 -0.00699 3.14114 3.13333 -0.00172 0.00315 -3.13813 -3.13174 0.01016 -0.01234 -3.13652 3.07903 -0.04514 0.00498 3.14153 -3.13640 0.00015 -0.00052 -3.13708 3.13451 -0.00204 0.01505 -3.13855 -3.12685 0.00273 -0.01046 -3.14004 3.11362 -0.01597 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 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 -0.00001 0.00000 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00028 0.00025 0.00037 0.00034 -0.00010 -0.00018 -0.00012 -0.00028 -0.00037 -0.00030 0.00000 0.00004 0.00015 0.00019 -0.00034 -0.00033 -0.00020 -0.00019 -0.00004 0.00002 -0.00001 0.00005 0.00005 0.00002 0.00002 -0.00001 0.00015 0.00016 0.00020 0.00021 0.00020 0.00020 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00005 -0.00001 0.00006 0.00000 0.00000 -0.00006 -0.00005 -0.00003 0.00003 0.00001 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00004 0.00000 -0.00003 -0.00006 0.00000 -0.00003 -0.00001 -0.00003 0.00002 0.00004 -0.00004 -0.00002 0.00003 0.00000 0.00003 0.00000 -0.00005 -0.00002 -0.00001 0.00001 -0.00004 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00003 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00007 0.00000 0.00001 0.00006 0.00001 0.00005 0.00000 -0.00006 -0.00001 0.00006 -0.00005 -0.00004 0.00005 0.00000 0.00023 -0.00001 -0.00004 -0.00002 -0.00008 -0.00011 -0.00003 0.00004 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00004 -0.00004 -0.00005 -0.00007 0.00012 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00017 -0.00029 -0.00003 0.00002 0.00005 -0.00004 0.00001 0.00004 -0.00031 -0.00005 -0.00031 -0.00004 0.00005 0.00016 0.00004 0.00015 -0.00002 -0.00013 0.00001 0.00000 0.00052 0.00047 0.00042 0.00037 0.00048 0.00043 -0.00026 -0.00039 -0.00023 -0.00059 -0.00073 -0.00057 0.00001 0.00003 0.00029 0.00031 -0.00028 -0.00030 -0.00016 -0.00018 -0.00005 -0.00001 0.00000 0.00004 0.00005 0.00003 0.00001 -0.00002 0.00190 0.00177 0.00203 0.00190 0.00186 0.00174 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00004 -0.00003 0.00002 0.00000 0.00001 -0.00004 -0.00003 -0.00001 0.00003 0.00001 0.00005 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00004 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 3.39489 2.63819 1.88271 2.36439 2.78883 2.66531 2.65599 2.57463 2.59453 2.88848 2.08750 2.08672 2.83017 2.64143 2.78362 2.67768 2.67983 2.88716 2.09600 2.08293 2.68952 2.68988 2.67187 2.07150 2.66870 2.07369 2.66221 2.06817 2.66801 2.07014 2.67089 2.07052 2.67378 2.07059 2.67531 2.07028 2.67088 2.07034 2.07019 2.07028 1.91352 2.16591 2.23205 1.87846 1.83792 1.99402 1.88018 1.87016 1.92889 1.92290 1.86204 2.19380 1.81535 2.27385 1.92553 2.20908 2.14854 2.12994 2.07528 2.07771 2.00167 1.93837 1.90248 1.86555 1.88829 1.86181 2.05641 2.15263 2.07323 2.12720 2.18853 1.96743 2.10144 2.09067 2.09100 2.10448 2.08766 2.09104 2.10453 2.06661 2.11202 2.10080 2.10444 2.07683 2.13330 1.93190 2.21754 2.09932 2.08878 2.09508 2.09655 2.09115 2.09547 2.09968 2.08851 2.09500 2.10176 2.08550 2.09580 2.08683 2.09853 2.09781 2.08594 2.09888 2.09830 -0.00244 3.10938 1.36080 -0.78943 -2.78723 -1.92130 2.21166 0.21386 -0.14303 3.01738 3.11479 -0.00797 -3.00769 0.12515 0.01192 -3.13843 -0.01053 3.13946 -3.12901 0.00542 0.38853 -2.77760 2.51219 -0.65394 -1.71755 1.39950 1.35342 -0.76378 -2.81010 -1.81211 2.35387 0.30754 3.13583 0.00169 0.01427 -3.11986 -2.58140 0.60681 0.55039 -2.54459 3.11159 -0.04250 -0.00543 3.12367 -3.10787 0.03497 0.00992 -3.13043 2.57569 -0.59745 -1.55088 1.55916 0.44830 -2.72485 -3.12271 0.01235 -0.02555 3.10951 3.12464 0.03411 0.03009 -3.06045 -0.00198 3.13941 -3.13107 0.01032 -0.00700 3.14117 3.13334 -0.00167 0.00314 -3.13814 -3.13175 0.01015 -0.01232 -3.13652 3.07901 -0.04518 0.00498 3.14152 -3.13642 0.00013 -0.00051 -3.13706 3.13448 -0.00206 0.01506 -3.13854 -3.12685 0.00274 -0.01047 -3.14006 3.11362 -0.01596 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.007131 0.000843 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.744319e-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 R39 R40 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 18 18 19 19 20 20 21 21 22 23 12 17 38 17 6 7 8 8 12 9 24 25 10 12 11 13 14 17 26 27 15 16 18 28 19 29 20 30 21 31 22 32 22 33 23 34 23 35 36 37 1.7965 1.3961 0.9963 1.2512 1.4758 1.4104 1.4055 1.3624 1.373 1.5285 1.1047 1.1042 1.4977 1.3978 1.473 1.417 1.4181 1.5278 1.1091 1.1022 1.4232 1.4234 1.4139 1.0962 1.4122 1.0974 1.4088 1.0944 1.4118 1.0955 1.4134 1.0957 1.4149 1.0957 1.4157 1.0955 1.4134 1.0956 1.0955 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 6 6 7 8 4 4 4 9 9 24 4 4 10 4 4 5 6 6 13 7 7 7 17 17 26 8 8 15 1 1 5 9 9 18 9 9 19 11 11 20 11 11 21 2 2 3 13 13 22 14 14 22 15 15 23 16 16 23 18 18 19 20 20 21 2 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 38 7 8 8 12 9 24 25 24 25 25 10 12 12 5 11 11 13 14 14 17 26 27 26 27 27 15 16 16 5 7 7 18 28 28 19 29 29 20 30 30 21 31 31 3 10 10 22 32 32 22 33 33 23 34 34 23 35 35 19 36 36 21 37 37 109.6363 124.0982 127.8858 107.6284 105.3049 114.2495 107.7307 107.1525 110.5167 110.1702 106.6863 125.6925 104.0117 130.2856 110.3254 126.5674 123.1052 122.0392 118.9021 119.0441 114.6741 111.0606 109.0065 106.8894 108.1956 106.6801 117.8253 123.3341 118.7881 121.8807 125.3924 112.7254 120.4032 119.787 119.8059 120.5779 119.6153 119.8068 120.5804 118.4092 121.0093 120.3671 120.5736 118.996 122.2321 110.6939 127.049 120.2829 119.678 120.0391 120.1229 119.8134 120.0626 120.3026 119.6621 120.0353 120.4217 119.491 120.0797 119.5666 120.2361 120.1967 119.5158 120.2577 120.2229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D88 D89 D90 D91 D92 D93 38 38 7 7 7 8 8 8 6 6 8 8 6 6 7 7 12 12 8 8 4 4 24 24 25 25 4 4 4 12 12 12 4 4 10 10 4 4 5 5 6 6 14 14 6 6 13 13 7 7 26 26 27 27 8 8 16 16 8 8 15 15 9 9 28 28 9 9 29 29 11 11 30 30 11 11 31 31 13 13 32 32 14 14 33 33 15 15 34 34 16 16 35 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 17 17 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 12 12 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 3 10 9 24 25 9 24 25 10 12 10 12 5 11 5 11 4 11 1 7 13 14 13 14 13 14 17 26 27 17 26 27 1 5 1 5 15 16 15 16 18 28 18 28 19 29 19 29 2 3 2 3 2 3 20 30 20 30 21 31 21 31 22 32 22 32 22 33 22 33 23 34 23 34 23 35 23 35 19 36 19 36 18 36 18 36 21 37 21 37 20 37 20 -0.1303 178.171 77.9697 -45.2322 -159.6991 -110.0801 126.7179 12.2511 -8.1774 172.886 178.4819 -0.4546 -172.331 7.1612 0.6803 -179.8275 -0.6017 179.8852 -179.2801 0.3106 22.2317 -159.1718 143.9137 -37.4897 -98.4361 80.1605 77.5602 -43.7389 -160.9938 -103.7924 134.9084 17.6536 179.669 0.0954 0.8012 -178.7724 -147.887 34.7849 31.5445 -145.7836 178.2836 -2.4345 -0.311 178.9709 -178.0712 2.0016 0.568 -179.3592 147.4673 -34.3331 -88.9754 89.2242 25.5788 -156.2216 -178.9183 0.7079 -1.4653 178.1609 179.0293 1.9521 1.7255 -175.3517 -0.1135 179.8746 -179.3953 0.5928 -0.4007 179.9743 179.5263 -0.0986 0.1807 -179.8013 -179.4357 0.5823 -0.7073 -179.7095 176.4157 -2.5865 0.2854 179.9967 -179.7026 0.0087 -0.0298 -179.7412 179.5943 -0.1171 0.8625 -179.8258 -179.1555 0.1562 -0.5993 -179.9113 178.397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 311.6577999999998 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6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.22405 0.97451 1.00890 1.09563 0.89605 1.79036 1.80034 1.79847 0.22758 0.22701 0.22737 0.77405 0.89867 0.87247 0.66711 0.88054 0.85216 1.13233 0.85940 0.95404 0.87250 1.07253 1.25230 1.13784 0.27519 0.49993 0.34477 1.13243 0.85925 0.97056 0.83386 1.24143 1.03599 1.14177 0.39139 0.36306 0.26092 1.15926 0.83093 0.83034 0.73235 0.98265 1.01597 1.06854 0.09814 0.17534 0.30791 1.15981 0.83026 0.88615 0.76583 0.90078 1.07425 0.93301 -0.08083 0.27908 0.24949 1.17423 0.81412 0.72085 0.77675 0.95867 0.82167 0.88593 0.25119 0.06941 0.16208 1.17424 0.81418 0.74889 0.23666 0.81210 0.90957 0.88471 -0.10405 -0.12150 0.12643 1.17432 0.81402 0.76736 0.33983 0.91752 0.80249 0.85303 -0.06368 0.13698 0.19774 1.17436 0.81396 0.75748 0.34878 0.83799 0.89827 0.86956 0.01566 -0.13352 -0.10287 1.17412 0.81415 0.71730 0.72740 0.93423 0.93027 0.86891 0.17000 0.18270 0.10637 1.17428 0.81385 0.75480 0.41871 0.90228 0.91301 0.81944 -0.12463 -0.13602 0.12305 1.17420 0.81410 0.74075 0.68835 0.84049 0.89652 0.89071 0.02836 0.22762 0.20798 1.17435 0.81396 0.75302 0.52858 0.83270 0.92700 0.87274 0.19847 0.11767 0.10848 1.17436 0.81400 0.75274 0.55144 0.83479 0.91177 0.88464 0.22837 0.06682 0.23571 1.17438 0.81396 0.75512 0.55420 0.94177 0.89663 0.78237 0.12960 0.14599 0.20714 1.17435 0.81388 0.75458 0.52149 0.92498 0.90446 0.79996 0.01420 0.18087 0.22902 1.17462 0.81391 0.81412 0.20579 0.79619 0.72481 0.93511 0.05164 0.15427 0.10160 1.17438 0.81409 0.75494 0.52480 0.83186 0.91039 0.88080 0.18721 -0.00225 0.18338 1.17439 0.81411 0.75585 0.51559 0.82977 0.92541 0.86664 0.17625 0.11064 0.06254 1.17439 0.81412 0.75638 0.51209 0.92111 0.90815 0.79216 -0.03424 0.15912 0.22078 1.17438 0.81411 0.75460 0.51459 0.93407 0.89852 0.79200 0.09398 0.09201 0.19303 1.17439 0.81414 0.75589 0.52701 0.82330 0.92771 0.86899 0.12466 0.12583 0.09537 1.17439 0.81414 0.75663 0.51913 0.94326 0.88738 0.78797 0.13015 0.03430 0.18502 0.49682 0.20196 0.50412 0.24059 0.49654 0.22738 0.49458 0.23244 0.52174 0.27505 0.51487 0.20616 0.51461 0.22238 0.52152 0.27810 0.51873 0.24759 0.51882 0.24622 0.51843 0.24712 0.51898 0.24608 0.51872 0.24564 0.51867 0.24640 0.47014 0.15270 -0.8169 -3.7851 -2.0680 4.3899 -122.6097 -137.4503 -141.1928 -8.9341 -8.0665 -12.7248 11.1412 -3.6993 -7.4419 -8.9341 -8.0665 -12.7248 -58.7394 -67.8551 -12.9025 -30.7073 -0.4782 -48.7885 0.0550 -18.1179 -22.4903 18.8078 -4459.5940 -4277.2937 -1101.9124 241.3515 -233.7434 241.5054 -233.9457 -92.0674 -73.9184 -1555.9182 -893.1160 -943.5289 -67.6695 -3.6073 157.4204 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 0 311.6577999999998 AuxInfo=1/0/N:22,23,18,19,20,21,13,14,15,16,10,6,9,11,7,17,12,8,1,5,4,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1/rA:38ClOO1NN2CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4s5;s6;s7;s8;s1s5s7;s9;s9;s11;s11;s2s3s10;s13;s14;s15;s16;s18s19;s20s21;s6;s6;s10;s10;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.761475 0.000000 4.992349 2.318988 0.000000 3.968989 4.683909 3.374933 0.000000 2.778117 5.769602 4.846482 2.271975 0.000000 5.336014 4.864473 3.236217 1.475798 3.700634 0.000000 2.844312 3.682116 3.009124 1.410412 2.306864 2.549717 0.000000 3.905540 5.814687 4.494647 1.405473 1.362443 2.588594 2.272721 0.000000 6.066883 5.300174 4.137985 2.523340 4.659224 1.528506 3.317314 3.610436 0.000000 3.421917 2.406397 2.490631 2.587870 3.767227 3.116413 1.497665 3.724820 3.506381 0.000000 5.244205 7.149609 5.576772 2.571381 2.493657 3.192750 3.705685 1.473027 4.124085 5.102783 0.000000 1.796520 4.560513 4.059400 2.213088 1.372960 3.641265 1.397795 2.174574 4.486989 2.627555 3.597502 0.000000 5.940255 5.927945 5.154044 2.931219 4.611651 2.577215 3.549182 3.737113 1.416957 3.841883 4.245546 4.483031 0.000000 7.271510 5.626285 4.495410 3.798309 6.015689 2.538239 4.483526 4.943693 1.418117 4.326791 5.356716 5.760279 2.443335 0.000000 5.658472 8.060741 6.449802 3.756875 2.956571 4.472763 4.694263 2.480432 5.523502 6.152836 1.423228 4.255092 5.658334 6.722011 0.000000 6.392092 7.802401 6.163429 3.169761 3.735996 3.232929 4.488118 2.549578 3.764698 5.711507 1.423424 4.679460 3.827838 4.837340 2.450083 0.000000 4.282904 1.396062 1.251188 3.362488 4.665194 3.519723 2.547102 4.532576 4.146142 1.527838 5.811561 3.606597 4.882620 4.630336 6.757106 6.440406 0.000000 7.050863 6.761021 6.244096 4.334492 5.929478 3.871441 4.817587 5.115662 2.456556 4.859925 5.529054 5.744169 1.413896 2.821056 6.926681 4.923342 5.888574 0.000000 8.205806 6.501808 5.714410 4.962550 7.076906 3.845522 5.543752 6.052989 2.458246 5.254747 6.420160 6.789402 2.824550 1.412214 7.817700 5.740949 5.684004 2.444000 0.000000 7.039359 9.374380 7.641565 4.979685 4.341173 5.457893 6.034037 3.784485 6.395970 7.469177 2.459748 5.652203 6.515987 7.486417 1.408787 2.825812 8.040705 7.674448 8.511092 0.000000 7.642870 9.154550 7.401540 4.555087 4.906137 4.500503 5.877134 3.831308 4.961538 7.112498 2.459950 5.979655 5.015632 5.857487 2.822947 1.411843 7.777640 5.936584 6.659775 2.444060 0.000000 8.112786 7.026043 6.489694 5.182617 7.044704 4.371486 5.686859 6.128611 2.843717 5.487379 6.497148 6.786882 2.451973 2.449873 7.910810 5.781335 6.244074 1.413378 1.414905 8.598396 6.698163 0.000000 7.930413 9.869168 8.064836 5.308902 5.157560 5.473621 6.538958 4.318873 6.166364 7.890614 2.847173 6.393759 6.254264 7.117351 2.449809 2.451894 8.494503 7.254583 8.007277 1.415709 1.413376 8.072197 0.000000 5.494517 4.165987 2.302046 2.095528 4.237481 1.104666 2.741437 3.300062 2.177195 2.927648 4.018663 3.950003 3.411225 2.709044 5.155264 4.197581 2.839167 4.588462 4.093906 6.170860 5.397607 4.865641 6.276829 0.000000 6.016319 5.823328 3.952957 2.087710 3.968240 1.104240 3.392365 2.675074 2.172475 4.157333 2.747300 4.248975 3.156433 2.984644 3.943428 2.564880 4.450755 4.392937 4.269619 4.728923 3.660484 4.845363 4.616491 1.772041 0.000000 4.316476 2.876445 2.979126 2.839692 4.392406 2.978037 2.160336 4.111754 2.872987 1.109139 5.359972 3.406886 3.133555 3.540844 6.567527 5.703190 2.132865 3.960118 4.293525 7.802352 7.093685 4.477261 8.036179 2.891936 4.081376 0.000000 2.961032 2.435156 3.301903 3.440253 4.093662 4.162268 2.129119 4.369120 4.446910 1.102231 5.812492 2.779444 4.539946 5.273759 6.775491 6.514355 2.144976 5.428153 6.058810 8.135344 7.921881 6.130545 8.645310 4.027818 5.191176 1.773950 0.000000 5.205317 6.049068 5.336850 2.585190 3.794663 2.794093 3.136561 3.082467 2.180061 3.744517 3.659974 3.780203 1.096196 3.438490 5.011767 3.454587 4.980611 2.177510 3.920687 5.937434 4.704149 3.442828 5.818740 3.737247 3.333320 3.274383 4.311317 0.000000 7.641290 5.516191 4.145001 4.128703 6.396540 2.726632 4.815432 5.301065 2.180201 4.592040 5.685359 6.128290 3.438257 1.097352 6.962350 5.238281 4.533885 3.918383 2.176963 7.703041 6.191720 3.442654 7.368597 2.511866 3.033246 3.947427 5.606100 4.346318 0.000000 5.086179 7.858746 6.377487 3.963465 2.639816 4.908610 4.616553 2.653415 6.076589 6.083280 2.169211 3.923159 6.225558 7.316729 1.094428 3.434701 6.635652 7.546509 8.467632 2.184279 3.917171 8.572295 3.447664 5.457385 4.540532 6.663762 6.589314 5.509594 7.521674 0.000000 6.473284 7.436594 5.915647 2.971070 4.052740 2.745864 4.284481 2.805103 2.880658 5.315231 2.193738 4.736590 2.859708 3.915729 3.449381 1.095475 6.108572 3.876137 4.707258 3.919760 2.166294 4.694705 3.435465 3.796847 2.246136 5.109375 6.148106 2.668601 4.450475 4.346694 0.000000 7.257694 7.441991 7.107185 4.972349 6.243105 4.750620 5.351856 5.574836 3.445868 5.454118 5.962240 6.093849 2.175697 3.916707 7.300874 5.369921 6.636181 1.095671 3.438671 8.015866 6.315609 2.179118 7.593825 5.535112 5.253733 4.598344 5.858386 2.501289 5.014027 7.905604 4.379909 0.000000 9.165417 7.018091 6.264104 5.925355 8.094470 4.713206 6.482283 7.049933 3.448132 6.069697 7.382097 7.773757 3.920244 2.175678 8.756720 6.659971 6.310168 3.438620 1.095711 9.399742 7.490359 2.180780 8.838359 4.795831 5.070231 5.102002 6.869735 5.016369 2.502446 9.420380 5.646345 4.346869 0.000000 7.559469 10.130638 8.403426 5.898980 4.999434 6.449114 6.854320 4.650693 7.454685 8.308877 3.449087 6.331849 7.583679 8.545241 2.170831 3.921327 8.827649 8.752274 9.594651 1.095548 3.438423 9.691493 2.181076 7.094292 5.727187 8.725657 8.924035 6.967972 8.720101 2.514839 5.015043 9.068339 10.475734 0.000000 8.535602 9.768128 8.015895 5.253462 5.853032 4.965766 6.606647 4.717275 5.157984 7.731969 3.448638 6.843887 5.168467 5.864344 3.918389 2.171753 8.399888 5.872845 6.489908 3.439024 1.095577 6.496664 2.179475 5.870668 4.110284 7.573240 8.574374 5.016667 6.224744 5.012500 2.482590 6.231142 7.239728 4.347113 0.000000 9.016654 7.865558 7.487017 6.250417 8.043389 5.466913 6.698554 7.163968 3.939214 6.425264 7.499361 7.769220 3.445216 3.443160 8.902505 6.720089 7.189913 2.181087 2.182041 9.538113 7.549053 1.095497 8.940772 5.939979 5.917885 5.375699 6.982196 4.347704 4.347767 9.585672 5.626121 2.513514 2.514801 10.631164 7.248509 0.000000 8.991048 10.931973 9.077056 6.387413 6.226457 6.470850 7.631722 5.414299 7.100752 8.972870 3.942713 7.480242 7.180078 7.962998 3.442615 3.444460 9.551191 8.089676 8.788239 2.183460 2.180985 8.849189 1.095546 7.255473 5.559773 9.093309 9.737496 6.786740 8.188012 4.355486 4.337168 8.397160 9.565833 2.516105 2.513990 9.663160 0.000000 5.535075 0.996288 2.401187 5.321306 6.459131 5.356185 4.446893 6.446846 5.873877 3.280334 7.714005 5.319788 6.655149 6.047589 8.570431 8.360690 1.968853 7.489336 6.958441 9.848781 9.667546 7.632175 10.348685 4.507437 6.229170 3.717874 3.412729 6.849114 5.763554 8.354988 8.026521 8.239008 7.363653 10.573640 10.274505 8.467881 11.388457 0.000000 0.2422126 0.2007741 0.1313732 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 261 261 261 261 261 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 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= 14878 NPrTT= 75993 LenC2= 12914 LenP2D= 40782. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 9.55D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 258 259 259 259 259 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1413.22632242224 -1413.26292034845 -0.036597926212 -1413.48741465063 -0.224494302183 -1413.36358417970 0.123830470930 -1413.57935865036 -0.215774470661 -1413.58658578489 -0.007227134523 -1413.58728188826 -0.000696103380 -1413.58754304340 -0.000261155139 -1413.58755365684 -0.000010613435 -1413.58749340878 0.000060248055 -1413.58749343909 -0.000000030303 -1413.58749387826 -0.000000439169 -1413.58749424296 -0.000000364709 -1413.58749427196 -0.000000028992 -1413.58749427397 -0.000000002009 -1413.58749427427 -0.000000000304 -1413.58749427427 -0.000000000003 -1413.58749427425 0.000000000021 -1413.58749427 18 1.408633182919e+03 -7.264185497373e+03 2.467188297236e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644815. IVT= 237314 IEndB= 237314 NGot= 939524096 MDV= 289611702 LenX= 289611702 LenY= 289539437 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.21382101e-01 -1.48919091e+00 -8.13616139e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 8 8 7 7 6 6 6 6 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 0.041403632 0.020648836 0.025495933 0.028948420 0.008963037 0.004894433 -0.041157531 -0.017399082 -0.050783884 -0.005328026 0.012355893 0.005464504 -0.001370867 0.000000971 -0.002746401 -0.001069173 0.003284567 -0.021587808 -0.009646060 0.013049577 0.006623903 0.016775598 -0.003893942 0.001973770 0.000847667 0.006157182 -0.008504377 0.007542747 -0.014985469 0.018396567 0.013630917 -0.002709944 0.001667968 -0.047481586 -0.023486874 -0.029138636 -0.004622848 0.004656233 0.005363591 0.004002150 -0.000852695 -0.007002725 0.003800433 0.007505982 -0.001085864 -0.001099061 -0.007909595 0.002326757 0.034670371 0.007141765 0.034943303 -0.006495122 0.000523908 0.008725742 0.005179449 -0.009705660 -0.002762619 -0.000988091 0.009830664 -0.004180608 -0.007912004 -0.006936713 0.002575736 0.000074796 -0.010072226 0.004572365 -0.011038443 0.001539174 -0.002067376 -0.007747958 -0.000180106 0.013332800 0.007692508 0.002548035 0.006911448 0.001643893 0.005558457 -0.005129696 -0.009071408 -0.000019797 -0.010407697 0.003570886 -0.005029100 0.001686563 0.000408318 0.001235339 -0.001774216 0.002197954 0.000260047 -0.000237894 -0.003544301 0.005692731 -0.001325278 -0.002599475 -0.000799445 0.003527997 0.002368485 -0.003527604 -0.001260019 -0.001117964 0.003475144 -0.001893863 -0.003319543 -0.002779252 0.001317994 -0.000236537 -0.004116321 0.002262439 -0.004319134 0.000916415 -0.000857814 -0.004593094 -0.000940131 0.000682958 0.050783884 0.012746127 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1413.61158379302 -1413.61161877573 -0.000034982709 -1413.61161871461 0.000000061116 -1413.61161892284 -0.000000208233 -1413.61161900620 -0.000000083355 -1413.61161901691 -0.000000010707 -1413.61161901753 -0.000000000629 -1413.61161901758 -0.000000000048 -1413.61161901753 0.000000000052 -1413.61161902 9 1.407678403576e+03 -7.192786993746e+03 2.431978331703e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644815. IVT= 237314 IEndB= 237314 NGot= 939524096 MDV= 289611702 LenX= 289611702 LenY= 289539437 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.704259 -18.828426 -18.785454 -14.072962 -13.997765 -10.058186 -9.973008 -9.972619 -9.957300 -9.955688 -9.944152 -9.934489 -9.929989 -9.921662 -9.920964 -9.920767 -9.919636 -9.919356 -9.914804 -9.912907 -9.912204 -9.910743 -9.908486 -9.183195 -7.009171 -6.994991 -6.994785 -1.035536 -0.956386 -0.953340 -0.839521 -0.791741 -0.789117 -0.774662 -0.740389 -0.712454 -0.703908 -0.689061 -0.680631 -0.658800 -0.639149 -0.588399 -0.566973 -0.561252 -0.555414 -0.548296 -0.529520 -0.513562 -0.485902 -0.476344 -0.467233 -0.455288 -0.437874 -0.437329 -0.426950 -0.422836 -0.412888 -0.405439 -0.402032 -0.398692 -0.390600 -0.385274 -0.380506 -0.376805 -0.375886 -0.371343 -0.360886 -0.353420 -0.333674 -0.330091 -0.322360 -0.315276 -0.314394 -0.306817 -0.296218 -0.292969 -0.270358 -0.258813 -0.249964 -0.241370 -0.237370 -0.235375 -0.231503 -0.228817 -0.194014 -0.070834 -0.064932 -0.054792 -0.052663 -0.042824 -0.011871 -0.001318 0.017881 0.025402 0.071134 0.079970 0.084137 0.088581 0.093381 0.098221 0.107812 0.117927 0.120380 0.126300 0.129294 0.134892 0.136333 0.138546 0.141615 0.146745 0.150969 0.157207 0.160227 0.168955 0.181933 0.187622 0.195483 0.205482 0.211383 0.216758 0.223097 0.227258 0.234614 0.246608 0.250678 0.254672 0.260149 0.270619 0.271895 0.277825 0.281906 0.284112 0.297289 0.304019 0.319923 0.321985 0.324027 0.331882 0.335953 0.340671 0.346058 0.348802 0.350441 0.355549 0.359578 0.362807 0.367406 0.369716 0.379529 0.386982 0.390450 0.394160 0.394644 0.404057 0.407914 0.414978 0.418739 0.424801 0.431612 0.437456 0.440904 0.446169 0.449446 0.455302 0.475919 0.476194 0.482985 0.494921 0.498131 0.509213 0.515774 0.519775 0.530877 0.544883 0.548507 0.567349 0.583688 0.591535 0.598288 0.607114 0.618264 0.624368 0.634111 0.637600 0.646606 0.648558 0.654176 0.674993 0.680014 0.690007 0.692764 0.705011 0.710436 0.712872 0.718713 0.735817 0.749647 0.764781 0.789112 0.799405 0.800767 0.855539 0.863284 0.889730 0.890723 0.903898 0.911879 0.937806 0.945166 0.953728 0.967746 0.979523 0.985468 0.991868 1.005492 1.021710 1.042003 1.055131 1.064035 1.077046 1.099133 1.122091 1.128460 1.150197 1.163505 1.183729 1.193877 1.205928 1.226231 1.265959 1.286005 1.327401 1.332887 1.360607 1.377238 1.475511 1.487847 1.500004 1.548637 1.617659 1.689899 5.886138 5.906444 5.911318 8.898717 22.291310 22.301977 22.370275 22.435527 22.513991 22.527314 22.540983 22.551774 22.604490 22.613305 22.625042 22.652204 22.660492 22.673756 22.680054 22.694207 22.763039 22.776222 31.479988 31.582337 41.434935 41.517462 217.815002 137.016826 29.115984 29.116997 22.045065 22.046010 15.958073 15.954740 15.954555 15.955606 15.955831 15.954671 15.955534 15.954102 15.955812 15.954863 15.955889 15.956129 15.954715 15.954162 15.955546 15.956150 15.955719 15.954413 21.398341 20.478872 20.497920 20.497985 2.513972 2.380363 2.261170 1.986664 1.615982 1.692253 2.231474 1.823789 1.689005 1.647467 1.607573 1.611835 1.754631 1.833658 1.800390 1.580778 1.516891 1.545090 1.596679 1.603755 1.621365 1.213822 1.138131 1.470773 1.363038 1.484912 1.742160 1.588729 1.464592 1.382465 1.439461 1.512396 1.433438 1.472956 1.280500 1.444413 1.640035 1.262711 1.435894 1.496691 2.229969 1.042027 1.045457 1.446860 1.426024 1.414174 1.385335 1.984782 2.264688 2.394925 1.872473 1.907518 1.139261 1.682545 1.339409 1.423305 1.688669 1.559370 2.067571 1.804255 1.385223 1.422107 1.384466 1.960515 2.759064 1.945002 1.582100 1.592861 1.328320 1.518208 1.526740 1.290678 1.722580 1.262396 1.440832 1.171402 1.231369 1.261465 1.419073 1.551273 1.282106 1.448880 1.568072 1.733192 1.751834 1.344659 1.549309 1.233023 1.396411 1.292030 1.629858 1.356239 1.329221 1.418306 1.524766 1.232788 1.512417 1.486429 1.299452 1.671950 1.311848 1.483022 1.405708 1.358748 1.471189 1.617055 1.748850 1.996730 1.680493 1.948289 1.588316 1.556538 1.743808 1.799408 1.545581 2.073517 1.725978 1.605923 1.652762 1.674031 1.549512 1.694955 2.101478 1.757759 1.795883 1.697086 1.765641 1.977972 1.961117 1.856203 1.943187 2.075883 2.232342 2.258141 2.035865 2.333411 2.660517 1.933018 2.370261 2.454550 1.853221 2.396734 2.018619 2.328464 2.129521 2.273357 2.178121 2.395405 1.945030 2.480943 2.517536 2.332464 2.654288 2.641323 3.384079 2.055662 2.129661 2.247877 2.064176 2.207857 2.388600 2.228812 2.467085 2.390895 2.741942 2.683214 2.768112 2.838320 2.680576 2.601712 2.476447 2.581585 2.675714 2.637954 2.696116 2.998712 2.837824 2.836332 2.903235 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74383 1.22401 0.97492 1.00923 1.09453 0.91265 1.79049 1.79839 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0.51564 0.25330 0.51561 0.25423 0.51602 0.25470 0.51534 0.25109 0.51565 0.25297 0.47128 0.14694 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 O O N N C C C C 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 -0.031985 -0.404379 -0.239615 -0.244558 0.001557 -0.594667 0.524213 0.090394 0.434602 -0.620975 0.305154 -0.456120 -0.376275 -0.402775 -0.367385 -0.351663 0.224179 -0.241319 -0.217799 -0.231216 -0.264042 -0.239188 -0.231585 0.300617 0.271828 0.282379 0.282917 0.262430 0.237656 0.269115 0.257669 0.233595 0.231066 0.230159 0.229276 0.233576 0.231380 0.381783 0.00000 -3.30775509e-01 -1.93126134e+00 -6.44034936e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8407 -4.9088 -1.6370 5.2424 -126.0304 -135.6330 -141.5168 -8.3543 -4.6382 -5.2966 8.3630 -1.2396 -7.1234 -8.3543 -4.6382 -5.2966 -42.8018 -96.3985 10.0872 -54.0529 -2.5128 -56.5771 -4.2189 -46.8505 -23.4205 15.6057 -4633.4523 -4369.2894 -1087.7717 73.8776 -281.0561 164.2734 -138.7764 -106.2961 -53.5576 -1654.8122 -1000.7049 -951.1803 -12.5627 -35.0551 93.5524 0 -1413.611619 7.392E-9 6.845E-6 6.2176896,-0.9216081,-5.2960815,-6.2111826,-3.4483707,-3.9379222 C01 [X(C18H15Cl1N2O2)] -0.3307755 -1.9312613 -0.6440349 @ -0.000005182 0.000002667 -0.000005081 -0.000017576 0.000008401 -0.000009372 0.000019480 -0.000003692 0.000002625 -0.000000755 -0.000001907 -0.000012728 0.000005959 0.000002620 0.000004391 -0.000008391 0.000000882 0.000005651 -0.000004706 -0.000001426 0.000002888 -0.000014771 -0.000005117 -0.000013826 0.000007790 -0.000024938 -0.000020982 0.000013897 0.000006407 -0.000020432 -0.000002205 0.000003025 0.000008805 0.000000492 0.000001383 0.000002050 0.000000702 0.000001199 0.000016336 0.000002589 0.000009574 0.000010285 -0.000007096 0.000000581 -0.000000710 0.000003213 -0.000003211 -0.000006532 -0.000001800 0.000006844 0.000016713 0.000002897 0.000006858 0.000001815 -0.000000231 0.000001501 0.000009405 0.000003200 -0.000005946 -0.000002375 -0.000002629 0.000001685 0.000000280 0.000002619 0.000002856 0.000000507 -0.000000494 -0.000007706 -0.000001421 0.000005085 0.000003552 0.000005128 0.000000091 0.000002760 -0.000002821 -0.000004585 -0.000002016 0.000009572 -0.000000090 0.000007396 -0.000001253 -0.000003142 -0.000001473 -0.000002519 0.000001339 0.000000929 0.000003191 -0.000002876 -0.000002408 -0.000003342 -0.000005673 0.000001006 0.000001978 0.000002033 0.000000683 0.000001030 0.000004320 -0.000000511 0.000006215 -0.000004050 -0.000004430 -0.000003096 0.000001960 -0.000003074 -0.000000596 0.000004253 0.000001139 0.000001921 -0.000000162 -0.000002603 -0.000002412 0.000004498 -0.000003491 -0.000001288 311.6577999999998 AuxInfo=1/0/N:22,23,18,19,20,21,13,14,15,16,10,6,9,11,7,17,12,8,1,5,4,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1/rA:38ClOO1NN2CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4s5;s6;s7;s8;s1s5s7;s9;s9;s11;s11;s2s3s10;s13;s14;s15;s16;s18s19;s20s21;s6;s6;s10;s10;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000192038 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H15ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 311.6577999999998 0 1 AuxInfo=1/0/N:22,23,18,19,20,21,13,14,15,16,10,6,9,11,7,17,12,8,1,5,4,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1/rA:38ClOO1NN2CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4s5;s6;s7;s8;s1s5s7;s9;s9;s11;s11;s2s3s10;s13;s14;s15;s16;s18s19;s20s21;s6;s6;s10;s10;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21703.inp" -scrdir="/scratch/" chk=000192038-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000192038 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 16 16 14 14 12 12 12 12 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000128 0.000040 0.048540 0.014255 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.721695e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1939.5186286386 268 624 268 85 85 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 0 311.6577999999998 AuxInfo=1/0/N:22,23,18,19,20,21,13,14,15,16,10,6,9,11,7,17,12,8,1,5,4,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1/rA:38ClOO1NN2CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4s5;s6;s7;s8;s1s5s7;s9;s9;s11;s11;s2s3s10;s13;s14;s15;s16;s18s19;s20s21;s6;s6;s10;s10;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.761476 0.000000 4.992348 2.318988 0.000000 3.968989 4.683909 3.374932 0.000000 2.778116 5.769603 4.846482 2.271975 0.000000 5.336014 4.864473 3.236216 1.475798 3.700634 0.000000 2.844313 3.682116 3.009123 1.410412 2.306864 2.549716 0.000000 3.905540 5.814687 4.494647 1.405473 1.362443 2.588594 2.272722 0.000000 6.066883 5.300175 4.137984 2.523340 4.659224 1.528507 3.317314 3.610436 0.000000 3.421916 2.406397 2.490631 2.587870 3.767227 3.116412 1.497665 3.724820 3.506381 0.000000 5.244204 7.149609 5.576771 2.571381 2.493657 3.192750 3.705685 1.473027 4.124085 5.102782 0.000000 1.796519 4.560513 4.059399 2.213087 1.372961 3.641265 1.397795 2.174574 4.486990 2.627555 3.597502 0.000000 5.940255 5.927945 5.154044 2.931219 4.611651 2.577215 3.549182 3.737113 1.416957 3.841883 4.245546 4.483031 0.000000 7.271510 5.626285 4.495411 3.798309 6.015689 2.538239 4.483526 4.943693 1.418117 4.326791 5.356716 5.760279 2.443335 0.000000 5.658472 8.060741 6.449802 3.756875 2.956572 4.472762 4.694263 2.480431 5.523502 6.152836 1.423228 4.255092 5.658333 6.722011 0.000000 6.392092 7.802401 6.163428 3.169761 3.735996 3.232929 4.488118 2.549577 3.764698 5.711506 1.423424 4.679460 3.827838 4.837339 2.450083 0.000000 4.282904 1.396062 1.251187 3.362488 4.665195 3.519723 2.547102 4.532577 4.146142 1.527838 5.811560 3.606597 4.882620 4.630337 6.757106 6.440406 0.000000 7.050863 6.761021 6.244096 4.334492 5.929478 3.871441 4.817587 5.115662 2.456556 4.859925 5.529054 5.744169 1.413896 2.821055 6.926681 4.923342 5.888574 0.000000 8.205807 6.501808 5.714410 4.962551 7.076907 3.845523 5.543752 6.052990 2.458247 5.254747 6.420160 6.789402 2.824551 1.412215 7.817700 5.740950 5.684004 2.443999 0.000000 7.039358 9.374380 7.641564 4.979685 4.341173 5.457893 6.034037 3.784484 6.395970 7.469177 2.459748 5.652203 6.515987 7.486417 1.408787 2.825812 8.040705 7.674448 8.511092 0.000000 7.642870 9.154551 7.401540 4.555088 4.906137 4.500503 5.877134 3.831308 4.961539 7.112498 2.459950 5.979655 5.015633 5.857487 2.822947 1.411844 7.777640 5.936585 6.659776 2.444061 0.000000 8.112786 7.026042 6.489694 5.182618 7.044705 4.371487 5.686858 6.128612 2.843718 5.487379 6.497149 6.786882 2.451973 2.449872 7.910810 5.781335 6.244074 1.413378 1.414905 8.598396 6.698163 0.000000 7.930412 9.869168 8.064836 5.308902 5.157560 5.473622 6.538958 4.318873 6.166364 7.890613 2.847173 6.393759 6.254264 7.117352 2.449809 2.451894 8.494504 7.254583 8.007278 1.415709 1.413376 8.072198 0.000000 5.494517 4.165987 2.302045 2.095529 4.237481 1.104666 2.741437 3.300062 2.177196 2.927648 4.018663 3.950003 3.411225 2.709044 5.155263 4.197581 2.839167 4.588462 4.093907 6.170859 5.397607 4.865641 6.276830 0.000000 6.016319 5.823328 3.952957 2.087711 3.968241 1.104240 3.392365 2.675075 2.172475 4.157333 2.747300 4.248976 3.156433 2.984644 3.943428 2.564880 4.450754 4.392937 4.269619 4.728923 3.660484 4.845364 4.616491 1.772040 0.000000 4.316477 2.876445 2.979126 2.839693 4.392406 2.978037 2.160336 4.111755 2.872987 1.109139 5.359972 3.406887 3.133555 3.540845 6.567527 5.703190 2.132866 3.960118 4.293525 7.802353 7.093686 4.477261 8.036179 2.891936 4.081377 0.000000 2.961032 2.435156 3.301903 3.440253 4.093662 4.162267 2.129119 4.369120 4.446910 1.102231 5.812492 2.779444 4.539946 5.273759 6.775491 6.514355 2.144976 5.428153 6.058810 8.135344 7.921881 6.130545 8.645311 4.027818 5.191177 1.773950 0.000000 5.205317 6.049068 5.336850 2.585191 3.794663 2.794093 3.136561 3.082468 2.180061 3.744516 3.659975 3.780204 1.096196 3.438490 5.011768 3.454588 4.980611 2.177510 3.920687 5.937434 4.704150 3.442828 5.818741 3.737248 3.333321 3.274383 4.311317 0.000000 7.641290 5.516191 4.145001 4.128703 6.396541 2.726632 4.815431 5.301065 2.180201 4.592040 5.685359 6.128290 3.438257 1.097352 6.962349 5.238281 4.533885 3.918383 2.176963 7.703041 6.191720 3.442654 7.368597 2.511866 3.033246 3.947427 5.606100 4.346318 0.000000 5.086178 7.858746 6.377487 3.963465 2.639815 4.908610 4.616553 2.653415 6.076589 6.083279 2.169211 3.923158 6.225558 7.316729 1.094428 3.434701 6.635652 7.546508 8.467632 2.184279 3.917171 8.572295 3.447665 5.457385 4.540533 6.663762 6.589314 5.509595 7.521674 0.000000 6.473284 7.436595 5.915647 2.971071 4.052741 2.745864 4.284481 2.805104 2.880658 5.315231 2.193739 4.736591 2.859708 3.915729 3.449381 1.095476 6.108572 3.876137 4.707258 3.919760 2.166294 4.694705 3.435466 3.796847 2.246137 5.109376 6.148106 2.668602 4.450475 4.346694 0.000000 7.257694 7.441991 7.107184 4.972349 6.243105 4.750620 5.351856 5.574836 3.445868 5.454117 5.962241 6.093849 2.175697 3.916707 7.300875 5.369921 6.636181 1.095671 3.438671 8.015866 6.315609 2.179118 7.593825 5.535112 5.253733 4.598344 5.858386 2.501288 5.014027 7.905604 4.379909 0.000000 9.165418 7.018091 6.264104 5.925356 8.094471 4.713207 6.482283 7.049934 3.448132 6.069697 7.382097 7.773758 3.920245 2.175678 8.756720 6.659971 6.310168 3.438620 1.095711 9.399742 7.490359 2.180780 8.838360 4.795832 5.070231 5.102002 6.869735 5.016370 2.502446 9.420380 5.646345 4.346869 0.000000 7.559469 10.130639 8.403427 5.898980 4.999435 6.449114 6.854321 4.650693 7.454685 8.308877 3.449088 6.331850 7.583679 8.545241 2.170832 3.921328 8.827649 8.752274 9.594652 1.095549 3.438423 9.691494 2.181076 7.094292 5.727187 8.725658 8.924036 6.967973 8.720101 2.514839 5.015043 9.068339 10.475735 0.000000 8.535602 9.768129 8.015895 5.253462 5.853031 4.965767 6.606647 4.717275 5.157984 7.731969 3.448638 6.843888 5.168466 5.864344 3.918389 2.171753 8.399888 5.872845 6.489908 3.439024 1.095576 6.496665 2.179475 5.870668 4.110284 7.573240 8.574374 5.016667 6.224744 5.012500 2.482590 6.231142 7.239728 4.347113 0.000000 9.016654 7.865558 7.487016 6.250418 8.043389 5.466914 6.698553 7.163969 3.939215 6.425264 7.499362 7.769221 3.445216 3.443159 8.902506 6.720090 7.189913 2.181087 2.182040 9.538114 7.549054 1.095497 8.940772 5.939980 5.917886 5.375699 6.982196 4.347704 4.347766 9.585672 5.626121 2.513514 2.514801 10.631165 7.248510 0.000000 8.991048 10.931974 9.077056 6.387413 6.226457 6.470851 7.631722 5.414300 7.100752 8.972870 3.942713 7.480243 7.180078 7.962998 3.442615 3.444461 9.551192 8.089676 8.788239 2.183460 2.180985 8.849190 1.095547 7.255473 5.559773 9.093310 9.737496 6.786740 8.188012 4.355487 4.337168 8.397160 9.565833 2.516106 2.513990 9.663160 0.000000 5.535075 0.996288 2.401187 5.321306 6.459131 5.356185 4.446893 6.446846 5.873877 3.280334 7.714005 5.319787 6.655149 6.047590 8.570431 8.360690 1.968853 7.489336 6.958442 9.848781 9.667547 7.632175 10.348685 4.507437 6.229169 3.717874 3.412729 6.849114 5.763554 8.354988 8.026521 8.239008 7.363653 10.573641 10.274505 8.467881 11.388457 0.000000 C18H15ClN2O2 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 0 311.6577999999998 AuxInfo=1/0/N:22,23,18,19,20,21,13,14,15,16,10,6,9,11,7,17,12,8,1,5,4,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,23.1/rA:38ClOO1NN2CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4s5;s6;s7;s8;s1s5s7;s9;s9;s11;s11;s2s3s10;s13;s14;s15;s16;s18s19;s20s21;s6;s6;s10;s10;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2422126 0.2007741 0.1313732 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= 14878 NPrTT= 75993 LenC2= 12914 LenP2D= 40782. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 9.55D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 259 259 259 259 259 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1413.25470208827 -1413.24097876821 0.013723320060 -1413.47418235160 -0.233203583391 -1413.46362847058 0.010553881012 -1413.59895417556 -0.135325704979 -1413.60927823247 -0.010324056904 -1413.61095601702 -0.001677784549 -1413.61141934589 -0.000463328869 -1413.61143599584 -0.000016649955 -1413.61164562795 -0.000209632114 -1413.61164529668 0.000000331271 -1413.61164601237 -0.000000715690 -1413.61164625126 -0.000000238888 -1413.61164627026 -0.000000018998 -1413.61164627386 -0.000000003600 -1413.61164627405 -0.000000000196 -1413.61164627413 -0.000000000079 -1413.61164627412 0.000000000013 -1413.61164627 18 1.407678044162e+03 -7.192786393149e+03 2.431978074075e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645255. IVT= 237754 IEndB= 237754 NGot= 939524096 MDV= 289611262 LenX= 289611262 LenY= 289538997 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= 36046 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= 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659418901. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 5.49D+02 1.33D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 1.24D+02 2.02D+00. 114 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 6.45D-01 9.80D-02. 114 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 4.34D-04 1.90D-03. 94 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 1.36D-07 2.99D-05. 15 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 1.89D-11 2.68D-07. 3 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 2.32D-15 3.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 568 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.761 -0.749 240.838 -12.885 -6.485 157.023 474.288 -4.066 445.059 -34.585 -25.927 312.952 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4272.600S 2017-10-19T12:28:34.000+02:00 -100.70427 -18.82842 -18.78546 -14.07294 -13.99777 -10.05819 -9.97301 -9.97262 -9.95730 -9.95569 -9.94415 -9.93450 -9.92999 -9.92167 -9.92098 -9.92077 -9.91964 -9.91937 -9.91481 -9.91291 -9.91221 -9.91075 -9.90849 -9.18320 -7.00918 -6.99500 -6.99479 -1.03554 -0.95638 -0.95334 -0.83952 -0.79175 -0.78912 -0.77466 -0.74039 -0.71246 -0.70391 -0.68906 -0.68063 -0.65880 -0.63915 -0.58840 -0.56697 -0.56125 -0.55542 -0.54830 -0.52952 -0.51356 -0.48591 -0.47635 -0.46724 -0.45529 -0.43788 -0.43733 -0.42695 -0.42284 -0.41289 -0.40544 -0.40203 -0.39869 -0.39060 -0.38527 -0.38051 -0.37681 -0.37589 -0.37134 -0.36088 -0.35342 -0.33368 -0.33010 -0.32236 -0.31528 -0.31440 -0.30682 -0.29622 -0.29297 -0.27035 -0.25881 -0.24997 -0.24137 -0.23737 -0.23538 -0.23150 -0.22882 -0.19401 -0.07084 -0.06493 -0.05480 -0.05267 -0.04283 -0.01187 -0.00132 0.01788 0.02541 0.07113 0.07996 0.08413 0.08858 0.09337 0.09821 0.10782 0.11791 0.12037 0.12630 0.12928 0.13489 0.13633 0.13856 0.14162 0.14674 0.15097 0.15721 0.16023 0.16896 0.18192 0.18761 0.19546 0.20548 0.21138 0.21675 0.22309 0.22725 0.23461 0.24661 0.25067 0.25465 0.26016 0.27060 0.27188 0.27781 0.28191 0.28410 0.29728 0.30400 0.31993 0.32198 0.32402 0.33189 0.33594 0.34066 0.34605 0.34876 0.35045 0.35555 0.35954 0.36278 0.36739 0.36970 0.37952 0.38697 0.39041 0.39415 0.39463 0.40405 0.40791 0.41496 0.41872 0.42481 0.43162 0.43747 0.44090 0.44618 0.44944 0.45528 0.47592 0.47621 0.48301 0.49491 0.49814 0.50918 0.51576 0.51977 0.53088 0.54488 0.54852 0.56736 0.58367 0.59154 0.59831 0.60711 0.61827 0.62437 0.63412 0.63759 0.64661 0.64852 0.65415 0.67500 0.68002 0.68999 0.69276 0.70502 0.71043 0.71287 0.71869 0.73582 0.74965 0.76476 0.78913 0.79941 0.80075 0.85554 0.86327 0.88972 0.89072 0.90388 0.91187 0.93780 0.94517 0.95371 0.96774 0.97953 0.98547 0.99190 1.00550 1.02168 1.04200 1.05517 1.06403 1.07704 1.09911 1.12208 1.12846 1.15017 1.16348 1.18368 1.19388 1.20593 1.22623 1.26596 1.28600 1.32740 1.33285 1.36060 1.37724 1.47552 1.48787 1.50001 1.54865 1.61766 1.68990 5.88616 5.90644 5.91136 8.89871 22.29130 22.30197 22.37027 22.43553 22.51399 22.52731 22.54097 22.55177 22.60449 22.61330 22.62504 22.65220 22.66049 22.67375 22.68005 22.69420 22.76303 22.77622 31.48000 31.58234 41.43494 41.51745 217.81500 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 O O N N C C C C 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 -0.031952 -0.404393 -0.239588 -0.244432 0.001618 -0.594827 0.524182 0.090297 0.434663 -0.620968 0.305181 -0.456191 -0.376303 -0.402907 -0.367485 -0.351564 0.224166 -0.241319 -0.217738 -0.231248 -0.264134 -0.239217 -0.231553 0.300709 0.271824 0.282406 0.282930 0.262426 0.237722 0.269181 0.257641 0.233607 0.231043 0.230184 0.229295 0.233598 0.231366 0.381777 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl O O N N C C C C C C C C C C C C C C C C C C -0.031952 -0.022616 -0.239588 -0.244432 0.001618 -0.022293 0.524182 0.090297 0.434663 -0.055632 0.305181 -0.456191 -0.113877 -0.165184 -0.098303 -0.093923 0.224166 -0.007712 0.013305 -0.001064 -0.034839 -0.005618 -0.000187 0.00000 -5.77147685e-01 1.89944367e+00 -5.59446335e-01 2.74761289e+02 -7.49113582e-01 2.40838090e+02 -1.28852179e+01 -6.48520831e+00 1.57023005e+02 -5.7800 0.0013 0.0015 0.0017 0.4609 3.5338 19.4986 24.0222 34.3167 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 19.3171 23.9501 34.2940 35.8336 47.3370 60.0305 64.4334 92.2936 115.7436 152.3686 170.2300 190.4820 222.0568 253.4808 278.6029 282.7056 309.0710 330.8700 359.6167 402.9467 409.3532 412.5513 459.9096 482.0488 489.2295 497.3566 562.7747 584.1102 592.6065 614.8382 616.1253 652.5662 663.4317 681.1874 695.7689 703.6912 704.4305 737.6941 772.7658 778.2264 792.4267 800.7921 854.6332 857.2267 859.8212 899.8988 915.6698 931.3112 978.5392 982.7866 985.0418 986.9902 989.7868 995.7501 999.7443 1002.3954 1026.6437 1032.3825 1059.9912 1083.7498 1086.9555 1106.4290 1173.8333 1174.3623 1187.4769 1190.1690 1193.9345 1195.1687 1217.2250 1231.7316 1266.0630 1269.9150 1306.6653 1316.4779 1342.9598 1349.8417 1358.7283 1375.2403 1384.8044 1399.6281 1431.4209 1434.6732 1443.1078 1445.5041 1481.3848 1492.8574 1514.8104 1554.4408 1583.6675 1594.3674 1615.1096 1615.8277 1657.2492 2983.3580 3010.6111 3059.8388 3082.8442 3118.7261 3126.4937 3127.4522 3135.2477 3138.7370 3147.0144 3149.4408 3159.5763 3166.4006 3171.0477 3509.5566 5.5887 5.0960 8.9824 4.6885 5.6417 6.2798 6.0950 6.2152 7.3788 7.0101 5.3459 3.5850 5.4023 5.1802 6.4050 5.8566 6.9104 3.0085 4.6667 2.8370 2.9443 4.6163 2.6651 5.5133 3.9590 2.6279 4.4269 4.0315 5.2807 6.4080 6.4090 2.2784 2.7378 5.9525 6.3656 2.4213 1.8082 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