Gaussian 09 GINC-KIMIK2072 CBGUSER 000023202 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 285.64039999999983 0 1 AuxInfo=1/0/N:16,12,17,18,19,20,7,8,9,10,14,15,21,5,6,11,13,1,4,3,2/E:(3,4)(5,6)(7,8)(9,10)(14,15)/CRV:1.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,17.3,20.1/rA:41ClOO1NCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s2s9s10;s4;s2s3;s13;s14;s14;s15;s15;s17;s18;s1s19s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31425.inp" -scrdir="/scratch/" chk=000023202.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000023202 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 35 16 16 14 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 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 11 13 13 5 6 12 7 9 22 8 10 23 8 24 25 26 27 11 28 29 11 30 31 32 33 34 35 14 15 16 17 18 36 37 19 38 20 39 21 40 21 41 1.721 1.4228 1.3652 1.223 1.4676 1.4676 1.451 1.5345 1.5412 1.0953 1.5346 1.5412 1.0954 1.5357 1.0948 1.0972 1.0972 1.0949 1.5337 1.0978 1.0972 1.5346 1.0971 1.0946 1.0982 1.0937 1.0956 1.0956 1.4911 1.4733 1.3425 1.3855 1.3856 1.0852 1.0865 1.3948 1.0868 1.3948 1.0868 1.3948 1.087 1.3948 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 11 5 5 6 4 4 4 7 7 9 4 4 4 8 8 10 5 5 5 8 8 24 6 6 6 7 7 26 5 5 5 11 11 28 6 6 6 11 11 30 2 2 2 9 9 10 4 4 4 33 33 34 2 2 3 13 13 15 14 14 17 14 14 36 15 15 19 15 15 20 17 17 21 18 18 21 1 1 19 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 6 12 12 7 9 22 9 22 22 8 10 23 10 23 23 8 24 25 24 25 25 7 26 27 26 27 27 11 28 29 28 29 29 11 30 31 30 31 31 9 10 32 10 32 32 33 34 35 34 35 35 3 14 14 15 16 16 17 18 18 36 37 37 19 38 38 20 39 39 21 40 40 21 41 41 19 20 20 116.0274 103.7954 115.8904 115.8785 99.6131 112.277 112.0284 111.4816 110.7643 110.2972 99.6141 112.2771 111.9694 111.4687 110.7617 110.3619 104.6039 112.9553 110.5094 111.9535 109.224 107.5728 104.6094 110.5121 112.9697 109.2254 111.9305 107.5717 112.6218 109.8109 110.3725 108.7699 110.0393 104.9306 112.6041 110.3663 106.5143 110.3856 111.1058 105.5713 109.2438 110.1814 107.7665 112.1633 107.9632 109.3996 114.3641 110.0099 110.0176 107.7383 107.7398 106.654 125.5939 109.9103 124.4911 123.0699 117.2412 119.6806 119.327 119.3341 121.3388 122.5047 121.2973 116.1979 119.3319 121.3744 119.2937 119.3294 121.3742 119.2963 119.997 119.2019 120.8011 119.9994 119.1945 120.806 120.0161 119.9804 120.0035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 13 13 13 11 11 6 6 6 12 12 12 5 5 5 12 12 12 5 5 5 6 6 6 4 4 4 9 9 9 22 22 22 4 4 4 7 7 7 22 22 22 4 4 4 10 10 10 23 23 23 4 4 4 8 8 8 23 23 23 5 5 5 24 24 24 25 25 25 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 2 2 3 3 13 13 16 16 13 13 15 15 14 14 18 18 14 14 17 17 15 15 38 38 15 15 39 39 17 17 40 40 18 18 41 41 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 11 11 11 13 13 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 9 10 32 3 14 7 9 22 7 9 22 8 10 23 8 10 23 33 34 35 33 34 35 8 24 25 8 24 25 8 24 25 11 28 29 11 28 29 11 28 29 7 26 27 7 26 27 7 26 27 11 30 31 11 30 31 11 30 31 6 26 27 6 26 27 6 26 27 2 10 32 2 10 32 2 10 32 2 9 32 2 9 32 2 9 32 15 16 15 16 17 18 17 18 36 37 36 37 19 38 19 38 20 39 20 39 21 40 21 40 21 41 21 41 1 20 1 20 1 19 1 19 -177.9426 58.4139 -60.8857 -0.0123 179.2277 50.9214 -67.1623 168.0777 179.146 61.0623 -63.6977 -50.9044 67.1651 -168.0347 -179.1363 -61.0669 63.7333 -61.0752 177.5347 60.3226 60.9342 -60.4559 -177.668 -29.6859 -151.6858 87.7494 88.9891 -33.0108 -153.5756 -147.7884 90.2117 -30.3531 55.7732 177.1476 -67.6446 -55.0297 66.3447 -178.4474 -178.5179 -57.1435 58.0643 29.648 -87.7933 151.6316 -89.0224 153.5363 32.9612 147.6828 30.2414 -90.3336 -55.7621 68.0893 -177.7862 55.0345 178.8859 -66.9896 178.5567 -57.5919 56.5326 0.0235 118.3437 -122.6388 122.6777 -119.002 0.0155 -118.29 0.0302 119.0477 -162.2626 -39.7988 80.805 75.7723 -161.7639 -41.1601 -38.6596 83.8041 -155.5921 161.725 39.7948 -79.9741 37.8844 -84.0458 156.1853 -78.8851 159.1847 39.4158 0.7537 179.6989 -179.996 -1.0508 -91.0815 88.8326 89.998 -90.0879 0.5259 -179.509 179.5085 -0.5265 179.9199 0.0168 0.0076 -179.8955 -179.9199 -0.0293 -0.0076 179.883 -0.0019 -179.9868 179.9033 -0.0816 0.0019 179.9762 -179.8911 0.0833 179.9513 -0.0037 -0.0641 179.981 -179.9513 0.0037 0.0748 -179.9702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 72890 LenC2= 12602 LenP2D= 39998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 7.57D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00409 0.00458 0.00580 0.00871 0.00960 0.01025 0.01663 0.01828 0.01910 0.02040 0.02136 0.02154 0.02158 0.02159 0.02166 0.02184 0.02221 0.02251 0.02293 0.02516 0.02855 0.02867 0.03080 0.03530 0.03965 0.04166 0.04454 0.04674 0.04910 0.04980 0.05106 0.05314 0.05434 0.05684 0.06085 0.06174 0.06742 0.06866 0.06930 0.06947 0.07171 0.07621 0.07706 0.07882 0.08518 0.08802 0.08888 0.09453 0.09906 0.12815 0.14209 0.14983 0.15809 0.15921 0.15996 0.15998 0.16000 0.16000 0.16027 0.16138 0.16467 0.17697 0.18747 0.19318 0.21989 0.22447 0.23990 0.24444 0.24694 0.25000 0.25139 0.25626 0.25980 0.26212 0.26861 0.27445 0.28301 0.28758 0.29138 0.30388 0.31215 0.32801 0.33497 0.33692 0.33897 0.33963 0.34013 0.34028 0.34095 0.34114 0.34161 0.34182 0.34210 0.34216 0.34289 0.34335 0.34784 0.35118 0.35154 0.35170 0.35185 0.35229 0.35352 0.35838 0.37102 0.39387 0.41253 0.42493 0.43187 0.46437 0.46530 0.47868 0.55103 0.55804 0.90756 1.32726 RFO step: Lambda=-5.78856776D-08. 1 2 0.00109221 0.00000041 0.00000022 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 3.45129 2.85301 2.63051 2.37665 2.81913 2.81771 2.77750 2.94606 2.95937 2.08778 2.94344 2.95949 2.08795 2.96868 2.08814 2.08352 2.08354 2.08747 2.90339 2.08974 2.09105 2.91564 2.09234 2.08836 2.08838 2.11004 2.08858 2.08866 2.84747 2.83634 2.57196 2.67929 2.67977 2.07147 2.06870 2.67028 2.06946 2.67030 2.06974 2.66022 2.06700 2.66020 2.06703 2.03754 1.79200 2.06333 2.06392 1.76172 1.94826 1.92341 1.95276 1.96419 1.91013 1.76304 1.94668 1.92362 1.95077 1.96471 1.91157 1.81752 1.95154 1.91702 1.96660 1.92990 1.88134 1.81554 1.91708 1.95164 1.92873 1.96764 1.88314 1.91830 1.92654 1.91624 1.92191 1.90889 1.87136 1.92125 1.91015 1.92753 1.90354 1.91967 1.88109 1.86082 1.90566 1.86092 1.97125 1.94435 1.91641 2.01595 1.90344 1.90394 1.87866 1.87778 1.87958 2.15883 1.94008 2.18427 2.09102 2.05181 2.14033 2.10630 2.10244 2.07434 2.09521 2.11882 2.06916 2.11100 2.08888 2.08331 2.11141 2.08858 2.08318 2.07163 2.10846 2.10310 2.07111 2.10884 2.10323 2.07824 2.07807 2.12687 -2.64891 1.49945 -0.56998 0.02889 -3.11673 0.87584 -1.20134 2.95546 -3.10054 1.10546 -1.02092 -0.87913 1.19578 -2.96012 3.09760 -1.11067 1.01661 -1.08785 3.07763 1.02909 1.09076 -1.02695 -3.07549 -0.51526 -2.64355 1.55179 1.55868 -0.56962 -2.65746 -2.56524 1.58965 -0.49819 1.03672 -3.12316 -1.06377 -0.92307 1.20023 -3.02356 -3.11243 -0.98913 1.07026 0.52131 -1.54332 2.64967 -1.55065 2.66791 0.57771 2.57251 0.50788 -1.58232 -1.02846 1.06346 3.13163 0.93083 3.02275 -1.19227 3.12050 -1.07077 0.99740 -0.00341 2.05319 -2.12113 2.11489 -2.11169 -0.00283 -2.06161 -0.00501 2.10385 -2.89568 -0.80271 1.36375 1.26144 -2.92877 -0.76232 -0.79074 1.30223 -2.81450 2.86779 0.80076 -1.38094 0.77187 -1.29515 2.80633 -1.28762 2.92854 0.74684 0.03627 -3.11132 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0.00005 0.00005 0.00004 -0.00003 -0.00003 -0.00004 0.00007 0.00007 0.00006 -0.00012 -0.00016 -0.00042 -0.00012 -0.00016 -0.00041 -0.00009 -0.00013 -0.00039 0.00019 0.00008 0.00045 0.00001 -0.00009 0.00027 0.00008 -0.00003 0.00034 0.00125 0.00144 0.00111 0.00130 0.00033 0.00029 0.00013 0.00009 -0.00020 -0.00002 0.00000 0.00018 -0.00003 0.00002 0.00000 0.00005 0.00002 0.00009 -0.00001 0.00005 0.00002 0.00008 -0.00003 0.00003 0.00000 0.00002 -0.00007 -0.00004 -0.00009 -0.00003 -0.00015 -0.00009 0.00008 0.00002 0.00006 0.00000 3.45124 2.85266 2.63061 2.37666 2.81911 2.81773 2.77749 2.94607 2.95937 2.08781 2.94340 2.95937 2.08797 2.96857 2.08814 2.08354 2.08356 2.08747 2.90340 2.08975 2.09104 2.91567 2.09239 2.08835 2.08840 2.11006 2.08859 2.08866 2.84733 2.83631 2.57191 2.67926 2.67976 2.07146 2.06870 2.67020 2.06947 2.67020 2.06976 2.66019 2.06700 2.66017 2.06703 2.03774 1.79204 2.06323 2.06389 1.76165 1.94822 1.92341 1.95277 1.96415 1.91026 1.76296 1.94675 1.92366 1.95070 1.96473 1.91158 1.81753 1.95145 1.91698 1.96664 1.92995 1.88137 1.81560 1.91707 1.95162 1.92867 1.96763 1.88317 1.91833 1.92653 1.91624 1.92190 1.90891 1.87135 1.92128 1.91028 1.92753 1.90353 1.91949 1.88113 1.86100 1.90559 1.86117 1.97114 1.94414 1.91640 2.01601 1.90341 1.90389 1.87869 1.87779 1.87957 2.15900 1.93990 2.18428 2.09099 2.05180 2.14038 2.10631 2.10239 2.07438 2.09518 2.11878 2.06922 2.11096 2.08894 2.08329 2.11140 2.08862 2.08316 2.07164 2.10844 2.10311 2.07109 2.10882 2.10327 2.07823 2.07805 2.12690 -2.64941 1.49901 -0.57052 0.02928 -3.11648 0.87590 -1.20124 2.95542 -3.10057 1.10547 -1.02105 -0.87915 1.19567 -2.96015 3.09771 -1.11066 1.01671 -1.08836 3.07707 1.02858 1.09017 -1.02758 -3.07607 -0.51531 -2.64362 1.55178 1.55854 -0.56976 -2.65755 -2.56523 1.58965 -0.49814 1.03683 -3.12306 -1.06371 -0.92286 1.20043 -3.02340 -3.11227 -0.98898 1.07038 0.52128 -1.54331 2.64965 -1.55069 2.66791 0.57768 2.57248 0.50790 -1.58233 -1.02842 1.06358 3.13187 0.93077 3.02277 -1.19212 3.12043 -1.07075 0.99754 -0.00336 2.05324 -2.12109 2.11486 -2.11172 -0.00287 -2.06154 -0.00494 2.10391 -2.89580 -0.80287 1.36333 1.26132 -2.92893 -0.76273 -0.79084 1.30210 -2.81489 2.86798 0.80084 -1.38049 0.77189 -1.29524 2.80661 -1.28754 2.92851 0.74718 0.03752 -3.10988 -3.10832 0.02747 -1.58644 1.57102 1.56126 -1.56447 0.00138 -3.13945 3.13700 -0.00384 -3.12197 0.01888 0.00401 -3.13833 3.12180 -0.01663 -0.00421 3.14054 -0.00228 3.13776 3.14005 -0.00309 0.00268 -3.13701 3.14112 0.00143 3.13995 0.00070 -0.00010 -3.13934 -3.14014 -0.00090 -0.00045 3.13879 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000012 0.003863 0.001092 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.089481e-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 R41 R42 R43 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 11 13 13 5 6 12 7 9 22 8 10 23 8 24 25 26 27 11 28 29 11 30 31 32 33 34 35 14 15 16 17 18 36 37 19 38 20 39 21 40 21 41 1.8263 1.5097 1.392 1.2577 1.4918 1.4911 1.4698 1.559 1.566 1.1048 1.5576 1.5661 1.1049 1.571 1.105 1.1025 1.1026 1.1046 1.5364 1.1058 1.1065 1.5429 1.1072 1.1051 1.1051 1.1166 1.1052 1.1053 1.5068 1.5009 1.361 1.4178 1.4181 1.0962 1.0947 1.4131 1.0951 1.4131 1.0953 1.4077 1.0938 1.4077 1.0938 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 11 5 5 6 4 4 4 7 7 9 4 4 4 8 8 10 5 5 5 8 8 24 6 6 6 7 7 26 5 5 5 11 11 28 6 6 6 11 11 30 2 2 2 9 9 10 4 4 4 33 33 34 2 2 3 13 13 15 14 14 17 14 14 36 15 15 19 15 15 20 17 17 21 18 18 21 1 1 19 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 13 6 12 12 7 9 22 9 22 22 8 10 23 10 23 23 8 24 25 24 25 25 7 26 27 26 27 27 11 28 29 28 29 29 11 30 31 30 31 31 9 10 32 10 32 32 33 34 35 34 35 35 3 14 14 15 16 16 17 18 18 36 37 37 19 38 38 20 39 39 21 40 40 21 41 41 19 20 20 116.7427 102.6739 118.2199 118.2539 100.9394 111.6272 110.2035 111.885 112.54 109.4422 101.0146 111.5365 110.2154 111.771 112.5694 109.5247 104.1364 111.8148 109.8374 112.6776 110.5752 107.7929 104.023 109.8405 111.8205 110.5081 112.7373 107.8958 109.9103 110.3827 109.7927 110.1174 109.3715 107.2213 110.0797 109.4433 110.4395 109.0649 109.9891 107.7784 106.6172 109.1865 106.6229 112.9442 111.4031 109.8021 115.5054 109.0591 109.0879 107.6396 107.5891 107.6918 123.6917 111.1582 125.1497 119.8069 117.5603 122.6319 120.682 120.4611 118.8507 120.0468 121.3993 118.5539 120.9513 119.6841 119.3646 120.975 119.6671 119.3577 118.6958 120.8056 120.4985 118.666 120.8277 120.5062 119.0742 119.0649 121.8607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 13 13 13 11 11 6 6 6 12 12 12 5 5 5 12 12 12 5 5 5 6 6 6 4 4 4 9 9 9 22 22 22 4 4 4 7 7 7 22 22 22 4 4 4 10 10 10 23 23 23 4 4 4 8 8 8 23 23 23 5 5 5 24 24 24 25 25 25 5 5 5 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 2 2 3 3 13 13 16 16 13 13 15 15 14 14 18 18 14 14 17 17 15 15 38 38 15 15 39 39 17 17 40 40 18 18 41 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 11 11 11 13 13 5 5 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 9 10 32 3 14 7 9 22 7 9 22 8 10 23 8 10 23 33 34 35 33 34 35 8 24 25 8 24 25 8 24 25 11 28 29 11 28 29 11 28 29 7 26 27 7 26 27 7 26 27 11 30 31 11 30 31 11 30 31 6 26 27 6 26 27 6 26 27 2 10 32 2 10 32 2 10 32 2 9 32 2 9 32 2 9 32 15 16 15 16 17 18 17 18 36 37 36 37 19 38 19 38 20 39 20 39 21 40 21 40 21 41 21 41 1 20 1 20 1 19 1 -151.7712 85.912 -32.6577 1.6553 -178.5756 50.1821 -68.832 169.3353 -177.6477 63.3381 -58.4945 -50.3706 68.5132 -169.6025 177.4794 -63.6367 58.2475 -62.3293 176.3353 58.9623 62.4958 -58.8396 -176.2126 -29.5223 -151.4645 88.911 89.3057 -32.6366 -152.2611 -146.9775 91.0802 -28.5443 59.3998 -178.944 -60.9498 -52.8879 68.7683 -173.2375 -178.3292 -56.673 61.3211 29.8689 -88.4256 151.8151 -88.8455 152.8599 33.1006 147.3937 29.0992 -90.6602 -58.9261 60.9318 179.429 53.3327 173.1906 -68.3122 178.7915 -61.3506 57.1466 -0.1954 117.6391 -121.5319 121.1745 -120.991 -0.162 -118.1217 -0.2873 120.5417 -165.9104 -45.9918 78.1369 72.2751 -167.8062 -43.6776 -45.3062 74.6125 -161.2589 164.3122 45.8803 -79.122 44.2252 -74.2068 160.791 -73.7752 167.7929 42.7906 2.0781 -178.2654 -178.1568 1.4996 -90.9152 89.996 89.4464 -89.6424 0.0906 -179.8763 179.7367 -0.2302 -178.8737 1.0808 0.2296 -179.816 178.8646 -0.958 -0.2407 179.9367 -0.1318 179.7758 179.9136 -0.1788 0.1535 -179.7384 179.9767 0.0847 179.9109 0.0421 0.003 -179.8658 -179.9216 -0.0528 -0.0293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.64039999999983 AuxInfo=1/0/N:16,12,17,18,19,20,7,8,9,10,14,15,21,5,6,11,13,1,4,3,2/E:(3,4)(5,6)(7,8)(9,10)(14,15)/CRV:1.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,17.3,20.1/rA:41ClOO1NCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s2s9s10;s4;s2s3;s13;s14;s14;s15;s15;s17;s18;s1s19s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.398341 0.000000 8.102452 2.302843 0.000000 9.189210 4.153771 5.232438 0.000000 8.620174 3.768982 5.185161 1.467572 0.000000 9.570660 3.777467 4.213383 1.467567 2.309691 0.000000 9.787473 4.384388 5.263586 2.293628 1.534538 2.429468 0.000000 10.357900 4.388907 4.650706 2.293704 2.429314 1.534618 1.535708 0.000000 7.272676 2.411432 4.225061 2.498796 1.541217 2.873322 2.542113 3.220399 0.000000 8.482446 2.426076 2.789873 2.498766 2.873334 1.541184 3.220722 2.541956 2.546104 0.000000 7.521389 1.422838 2.716285 2.984649 2.558484 2.558933 2.996430 2.996341 1.533660 1.534550 0.000000 8.600406 4.362518 5.657009 1.450975 2.473604 2.473438 3.674221 3.674226 3.024517 3.024324 3.572807 0.000000 6.892259 1.365243 1.222958 5.097434 4.900233 4.382049 5.278663 4.966140 3.679630 2.870152 2.364976 5.330692 0.000000 5.965179 2.339626 2.405067 6.335609 6.101307 5.758350 6.635644 6.428289 4.733444 4.233464 3.663580 6.344219 1.491115 0.000000 4.491855 2.760469 3.735649 6.669096 6.307095 6.401987 7.086051 7.142088 4.829819 4.965573 4.179570 6.478528 2.606076 1.473324 0.000000 6.732454 3.569890 2.804360 7.420376 7.283608 6.672935 7.690543 7.312480 5.980652 5.135508 4.774188 7.448639 2.420362 1.342451 2.435486 0.000000 4.000069 3.405034 4.549360 7.323377 6.699599 7.163504 7.415617 7.698202 5.160604 5.807041 4.725434 7.248830 3.445624 2.467807 1.385536 3.279191 0.000000 3.999719 3.384480 4.536125 6.718286 6.545569 6.609621 7.546068 7.582835 5.166634 5.255773 4.707764 6.229208 3.428535 2.467953 1.385602 3.280012 2.415900 0.000000 2.703496 4.417255 5.858454 7.975674 7.292143 8.037544 8.167870 8.620125 5.777736 6.780781 5.660623 7.749273 4.699650 3.746859 2.399706 4.534345 1.394807 2.789644 0.000000 2.702967 4.401425 5.848178 7.423936 7.150884 7.548069 8.286484 8.517251 5.783118 6.315090 5.645876 6.805048 4.687130 3.746947 2.399732 4.534933 2.789624 1.394807 2.415900 0.000000 1.720969 4.837465 6.408843 8.022016 7.503375 8.211613 8.576208 8.997055 6.065356 7.004139 6.067584 7.545372 5.209105 4.244210 2.770887 5.046384 2.415857 2.415834 1.394826 1.394765 0.000000 8.674493 4.567951 6.193376 2.135200 1.095253 3.295321 2.178553 3.341992 2.178542 3.923550 3.503183 2.805361 5.798578 6.890352 6.908850 8.131681 7.183361 7.064961 7.596908 7.485049 7.741177 0.000000 10.323072 4.581500 4.672456 2.134611 3.295018 1.095427 3.341804 2.178720 3.923749 2.179464 3.504487 2.804630 4.992530 6.334534 7.066075 7.121046 7.953596 7.172993 8.855336 8.161438 8.949372 4.181672 0.000000 9.616972 4.264145 5.105038 3.247712 2.205444 3.209880 1.094840 2.194136 2.651162 3.609015 2.988039 4.547470 5.108056 6.421092 6.876381 7.453153 7.036605 7.513369 7.817807 8.249543 8.389801 2.755813 4.176512 0.000000 10.614516 5.457485 6.337454 2.777754 2.176778 3.154929 1.097171 2.161423 3.452450 4.203388 4.079156 4.127095 6.374782 7.726410 8.135006 8.787555 8.426326 8.552013 9.110792 9.227157 9.490804 2.368939 3.879483 1.768558 0.000000 11.382880 5.462899 5.588182 2.778274 3.155204 2.176884 2.161443 1.097174 4.203363 3.452226 4.079131 4.127568 5.994161 7.464222 8.206835 8.299424 8.791131 8.599870 9.704255 9.531333 10.047563 3.880526 2.368650 2.905773 2.258246 0.000000 10.492583 4.270876 4.091958 3.247712 3.209299 2.205723 2.193883 1.094883 3.608033 2.650945 2.987501 4.547391 4.602256 6.088798 6.964311 6.844698 7.486980 7.569563 8.529367 8.601945 9.039865 4.175985 2.756962 2.353935 2.905804 1.768583 0.000000 7.096188 2.783610 4.640737 3.436781 2.174219 3.808799 2.837062 3.814394 1.097754 3.462079 2.154210 4.034834 4.032255 4.959359 4.934543 6.215848 4.964715 5.444907 5.503939 5.940699 5.967849 2.495887 4.892817 2.553666 3.655891 4.788032 4.059968 0.000000 6.473837 2.522353 4.619179 2.826257 2.180985 3.433895 3.494208 4.109220 1.097241 2.993151 2.170097 2.794438 3.860376 4.658506 4.481567 5.963410 4.870078 4.559025 5.297694 5.013238 5.364048 2.509940 4.363441 3.711964 4.300740 5.037355 4.576484 1.740597 0.000000 8.050538 2.543543 3.046493 2.829612 3.438990 2.180759 4.112273 3.493999 2.999714 1.097083 2.175157 2.798645 2.926739 4.043614 4.659301 4.931641 5.678829 4.683346 6.573059 5.734952 6.597347 4.368996 2.507867 4.580311 5.039874 4.299678 3.710619 3.997155 3.053628 0.000000 9.108044 2.855693 2.250162 3.405250 3.792685 2.128988 3.787995 2.792247 3.472511 1.094641 2.182391 4.013486 2.791295 4.203498 5.213769 4.860172 6.095696 5.639408 7.214412 6.833234 7.537577 4.877356 2.440465 4.046683 4.754557 3.601567 2.515997 4.250286 4.006732 1.745443 0.000000 8.138246 2.045521 2.684521 3.576781 2.952525 2.965257 2.844844 2.853212 2.144081 2.163436 1.098215 4.445424 2.627888 3.981862 4.656936 4.958548 5.016337 5.423076 6.046970 6.388419 6.662569 3.891650 3.909862 2.502542 3.924853 3.933699 2.516629 2.343053 3.028239 3.047102 2.396150 0.000000 7.632280 3.627886 5.078221 2.147285 2.816039 2.814821 4.124981 4.124411 2.766833 2.765428 3.160817 1.093700 4.591348 5.450252 5.490726 6.571487 6.316987 5.159708 6.797220 5.737631 6.535291 3.243449 3.241513 4.820158 4.776174 4.775859 4.819254 3.792186 2.265116 2.269102 3.785768 4.181292 0.000000 9.343500 5.071629 6.048942 2.096069 3.406334 2.746969 4.382469 4.063181 4.021121 3.420015 4.318267 1.095571 5.858425 6.868545 7.105040 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3.566149 4.528487 7.398472 6.623800 7.334701 7.325320 7.771720 5.063674 6.045734 4.864588 7.475204 3.518853 2.747150 2.178830 3.444231 1.095113 3.435711 2.171086 3.924737 3.418860 7.018205 8.191128 6.848079 8.286264 8.872515 7.572140 4.685315 4.841363 5.967793 6.346173 5.124800 6.628365 8.329752 7.862053 4.273602 3.602471 0.000000 4.966668 3.598147 4.479589 6.770993 6.903157 6.333520 7.745287 7.412149 5.655301 4.865071 4.852611 6.414836 3.501208 2.742564 2.178997 3.440529 3.435694 1.095260 3.924245 2.171141 3.418679 7.610092 6.653174 7.779090 8.793763 8.352946 7.264124 6.143046 5.185391 4.195521 4.870377 5.538544 5.402147 6.746719 7.163974 4.263904 3.606078 4.343291 0.000000 2.924361 5.199321 6.739076 8.319316 7.658928 8.599321 8.718573 9.293460 6.198601 7.434274 6.419283 7.987810 5.567447 4.720447 3.456711 5.493506 2.185459 3.922775 1.093811 3.448694 2.177397 7.790296 9.390768 8.432342 9.578860 10.353230 9.334458 5.908264 5.568069 7.056432 7.951635 6.976762 7.033561 8.825664 8.136768 6.486976 5.366398 2.510273 5.018020 0.000000 2.924273 5.221240 6.706490 7.765409 7.901362 7.761701 9.074073 8.994207 6.690533 6.509268 6.409909 7.003739 5.556490 4.718264 3.457324 5.491891 3.923428 2.185715 3.448762 1.093826 2.177480 8.327230 8.082582 9.204709 10.020902 9.910689 9.085839 7.120404 5.869327 5.635658 6.830663 7.286156 5.890395 7.347987 7.462913 6.481236 5.369726 5.018526 2.510610 4.347106 0.000000 0.4284653 0.1431786 0.1182643 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= 241 241 241 241 242 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 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= 14535 NPrTT= 72890 LenC2= 12551 LenP2D= 39658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 8.86D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 243 243 243 243 243 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1323.36573028886 -1323.40196130468 -0.036231015816 -1323.65725330568 -0.255292001004 -1322.44738960003 1.209863705650 -1323.64497212634 -1.197582526307 -1323.78772575197 -0.142753625630 -1323.78923150840 -0.001505756430 -1323.78963503930 -0.000403530899 -1323.78976843101 -0.000133391709 -1323.78978103066 -0.000012599652 -1323.78990802357 -0.000126992914 -1323.78991232990 -0.000004306324 -1323.78990983115 0.000002498749 -1323.78991304054 -0.000003209389 -1323.78991317289 -0.000000132358 -1323.78991317540 -0.000000002502 -1323.78991317566 -0.000000000267 -1323.78991317567 -0.000000000005 -1323.78991317573 -0.000000000066 -1323.78991318 19 1.319707550479e+03 -6.682474322023e+03 2.250504584336e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221420 IEndB= 221420 NGot= 402653184 MDV= 402515227 LenX= 402515227 LenY= 402448222 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.00298716e-02 -2.51324595e-02 -1.63969986e-02 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 17 8 8 7 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 1 1 1 1 1 0.027970464 0.037212735 -0.002317284 0.025582812 0.013420802 -0.000884670 -0.029418006 -0.037196417 -0.002128295 -0.003460481 0.014086404 0.014316471 -0.003245617 -0.003751936 -0.008775231 -0.001927751 -0.002678553 -0.005592381 -0.005849779 0.002485684 -0.014029228 -0.009558615 -0.012091401 -0.003162108 0.012243944 0.004872194 -0.004687733 -0.011798299 -0.008836789 0.006930807 -0.040053163 0.008698500 -0.001388834 -0.005601048 0.007271838 0.006957607 0.040733054 0.017394796 -0.000456551 -0.002806416 -0.005706290 0.002911807 -0.021438603 -0.016013764 -0.000664869 0.008719868 -0.017541453 0.003490198 0.006683166 0.005256562 -0.013003763 0.003163516 0.009416277 0.011838969 0.005856422 0.002227741 -0.013942392 0.002038322 0.006591148 0.013757914 -0.018326112 -0.023987143 0.001390833 0.001493309 0.006589862 0.001988985 -0.000470385 0.000340162 0.007028332 0.003452912 -0.000023557 -0.006377369 -0.001375309 0.004124408 -0.002033745 -0.003246484 -0.001981057 0.002871112 0.001581330 -0.006832909 -0.000411501 0.000809029 0.001590200 -0.006114266 0.003070276 0.001965290 0.006302058 0.004435210 0.004842858 0.004705431 0.002695990 -0.004602418 -0.001534731 -0.002964643 -0.006600730 -0.003791738 0.013612810 -0.002041331 0.002803728 -0.002996783 -0.002505311 0.005364214 -0.000196776 0.006474646 -0.001646849 -0.006965857 -0.004344755 -0.000184520 0.006409324 0.000333997 0.000572933 -0.002070917 -0.003522475 -0.003150492 -0.002902636 -0.002462679 0.003525808 0.003533562 0.003193534 -0.003801081 0.002588359 0.004331328 0.003322425 0.040733054 0.010892533 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1323.81645302147 -1323.81649467467 -0.000041653204 -1323.81671751304 -0.000222838365 -1323.81671562940 0.000001883635 -1323.81671878985 -0.000003160444 -1323.81672026641 -0.000001476564 -1323.81672110985 -0.000000843444 -1323.81672112617 -0.000000016320 -1323.81672112668 -0.000000000510 -1323.81672112676 -0.000000000081 -1323.81672112676 0.000000000000 -1323.81672113 11 1.318162567675e+03 -6.617248129957e+03 2.218915220175e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221420 IEndB= 221420 NGot= 402653184 MDV= 402515227 LenX= 402515227 LenY= 402448222 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. (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 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 -100.703927 -18.804865 -18.759169 -13.984715 -10.030915 -9.971245 -9.958812 -9.940548 -9.932869 -9.929027 -9.928665 -9.925278 -9.925125 -9.923149 -9.922946 -9.920730 -9.910887 -9.896166 -9.895330 -9.893278 -9.892346 -9.182953 -7.008666 -6.995017 -6.994675 -1.005509 -0.928316 -0.854364 -0.813939 -0.775146 -0.739187 -0.724690 -0.695554 -0.694264 -0.690070 -0.664721 -0.615334 -0.598664 -0.586458 -0.567997 -0.557265 -0.536982 -0.515724 -0.498487 -0.486840 -0.476384 -0.454130 -0.437714 -0.431555 -0.418978 -0.417628 -0.405547 -0.403261 -0.399801 -0.392699 -0.389179 -0.385889 -0.375615 -0.364943 -0.360480 -0.352294 -0.350658 -0.342340 -0.336521 -0.326903 -0.325430 -0.321905 -0.317241 -0.302856 -0.292701 -0.290837 -0.288897 -0.276913 -0.273188 -0.270170 -0.254929 -0.250579 -0.242134 -0.237416 -0.216878 -0.160891 -0.093957 -0.052997 -0.051299 -0.016394 0.016530 0.042609 0.073904 0.082047 0.089106 0.094000 0.096640 0.097972 0.109271 0.113320 0.115824 0.116899 0.129034 0.131090 0.134902 0.138304 0.142340 0.145343 0.146328 0.157007 0.157608 0.163050 0.171796 0.175839 0.180389 0.181953 0.191909 0.195759 0.198984 0.200385 0.206100 0.214215 0.221981 0.227786 0.233214 0.237547 0.244139 0.246539 0.257228 0.264679 0.272451 0.283770 0.289133 0.295966 0.298505 0.300094 0.305413 0.314068 0.317456 0.328300 0.331405 0.339905 0.345412 0.347838 0.351834 0.354439 0.361995 0.365836 0.369586 0.371470 0.383450 0.389486 0.396215 0.401593 0.410262 0.413751 0.416289 0.421411 0.430560 0.434504 0.439970 0.443803 0.456391 0.460612 0.463625 0.471988 0.477479 0.484421 0.494352 0.504160 0.511790 0.518847 0.527544 0.539660 0.552916 0.560912 0.576614 0.586491 0.608348 0.619563 0.627853 0.639571 0.641758 0.688061 0.704093 0.709779 0.714718 0.730482 0.754020 0.788423 0.796736 0.804120 0.810995 0.833363 0.851640 0.868208 0.882948 0.888635 0.902098 0.916510 0.932931 0.934720 0.942247 0.945416 0.952440 0.976384 0.989788 1.029304 1.033542 1.041101 1.043805 1.051232 1.063180 1.073771 1.102878 1.113588 1.121043 1.137847 1.157530 1.163168 1.176619 1.179617 1.193257 1.201579 1.208774 1.241345 1.248182 1.255968 1.275281 1.317756 1.335934 1.396904 1.418293 1.479054 1.526885 1.552249 1.695482 1.819403 5.874143 5.904361 5.909207 8.799700 22.262217 22.440390 22.456640 22.542176 22.550386 22.557019 22.560553 22.583045 22.602157 22.626059 22.645350 22.668262 22.676320 22.680591 22.686678 22.690349 22.768710 31.542721 41.533628 41.571405 217.700639 137.016901 29.114942 29.117092 22.048564 15.956134 15.956740 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-1.55003 -0.13810 -0.13272 -0.38471 0.30481 -0.38323 0.12451 -0.00494 -0.62174 0.76027 -1.20313 -1.70824 -0.08487 -0.01034 -1.50916 -0.55553 -0.84734 -0.81245 -0.81702 0.19247 0.37171 1.61512 1.88011 0.13084 -0.25107 2.29290 -0.09984 -0.18801 0.02012 0.10256 -0.00011 0.09047 0.03699 -0.25170 -0.07474 0.05412 0.00327 -0.02532 -0.04444 -0.12725 0.08590 -0.00222 -0.00125 -0.00164 0.01517 0.00662 -0.00052 0.00527 -0.01617 -0.00471 0.08896 -0.00009 -0.00073 0.00060 -0.05141 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 C 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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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 C 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74383 1.22402 0.97454 1.01048 1.08721 0.92840 1.79619 1.78851 1.80286 0.22822 0.22860 0.22731 0.83544 0.74012 0.92464 0.85629 0.70109 0.96387 1.13243 0.85920 0.95014 0.92284 1.06657 1.10155 1.23911 0.28481 0.25847 0.46411 1.13253 0.85916 0.97494 0.85506 1.20615 1.14079 1.02988 0.34879 0.31562 0.38561 1.15942 0.83086 0.83381 0.73112 1.19370 0.92315 0.89275 0.38122 0.06637 0.04137 1.17442 0.81407 0.73099 0.57952 0.85721 0.91911 0.79312 0.05291 0.20051 0.02661 1.17442 0.81404 0.73004 0.58840 0.86943 0.77782 0.92219 0.08005 0.01982 0.17915 1.17432 0.81418 0.72534 0.62845 0.90082 0.86605 0.88403 0.18204 0.11047 0.15790 1.17431 0.81418 0.72514 0.63004 0.91313 0.90124 0.83762 0.20174 0.16640 0.08247 1.17426 0.81417 0.72266 0.64091 0.88966 0.86645 0.91655 0.13209 0.10761 0.24606 1.17427 0.81416 0.72313 0.63494 0.88211 0.92537 0.86290 0.12118 0.23885 0.11620 1.17448 0.81399 0.74438 0.57475 0.66604 0.94086 0.92573 -0.02589 0.06691 0.08963 1.17426 0.81439 0.73325 0.69128 0.91006 0.87906 0.89705 0.19740 0.16356 0.18541 1.17462 0.81382 0.80243 0.28769 0.91366 0.79839 0.73525 0.06811 0.10294 0.16978 1.17440 0.81388 0.75529 0.43879 0.87152 0.93346 0.78378 -0.07572 -0.14627 0.23988 1.17436 0.81388 0.75217 0.46476 0.81398 0.86415 0.91805 0.09507 -0.04291 -0.18262 1.17447 0.81407 0.76006 0.65690 0.95691 0.94114 0.69619 0.26859 0.12295 0.23721 1.17441 0.81401 0.75444 0.55162 0.80629 0.86126 0.93769 0.17087 0.10783 0.18690 1.17441 0.81401 0.75423 0.55128 0.81072 0.86692 0.92778 0.19724 0.13875 0.13171 1.17438 0.81410 0.75427 0.51356 0.82303 0.87530 0.91796 0.18144 0.11018 0.03830 1.17438 0.81410 0.75421 0.51329 0.81572 0.86713 0.93354 0.14845 0.07208 0.11050 1.17452 0.81400 0.75136 0.64706 0.80439 0.77309 0.95154 0.15719 0.04797 -0.01583 0.51991 0.24493 0.51957 0.24673 0.51519 0.28727 0.51591 0.25490 0.51603 0.25393 0.51464 0.28049 0.51284 0.26845 0.51175 0.25701 0.51175 0.26846 0.51198 0.24697 0.51484 0.22991 0.51216 0.29243 0.51244 0.26084 0.51232 0.26087 0.50630 0.23058 0.51121 0.24591 0.51414 0.23976 0.51421 0.23956 0.51148 0.23253 0.51152 0.23257 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl O O N 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 H H H H H -0.061659 -0.279227 -0.248538 -0.053771 -0.148459 -0.155346 -0.443611 -0.446275 -0.510416 -0.493112 0.029112 -0.645728 0.133311 0.210984 0.329114 -0.628492 -0.365320 -0.367055 -0.202533 -0.203397 -0.105280 0.235160 0.233706 0.197540 0.229188 0.230031 0.204864 0.218716 0.231242 0.219792 0.241042 0.255252 0.195412 0.226718 0.226801 0.263115 0.242885 0.246100 0.246233 0.255987 0.255913 0.00000 -2.32418324e-01 -2.95563062e-02 2.12578538e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5907 -0.0751 0.0054 0.5955 -137.9298 -138.1788 -121.9497 -9.6585 -1.9936 -2.9272 -5.2437 -5.4927 10.7364 -9.6585 -1.9936 -2.9272 -106.5744 -56.8891 -18.7934 -17.7655 -75.1455 -27.2408 -13.9609 -12.5576 -8.2623 -1.6829 -9040.9255 -2584.2400 -798.0386 -295.7666 -263.9712 -401.0552 -200.3274 -213.6100 -173.5656 -1923.8563 -1474.3004 -571.5022 -109.7303 -93.4488 -67.6685 0 -1323.8167211 5.418E-9 2.088E-5 -3.8985641,-4.0836818,7.982246,-7.1808603,-1.482157,-2.1762831 C01 [X(C17H20Cl1N1O2)] -0.2324183 -0.0295563 0.0021258 @ 0.000006792 0.000012589 0.000000584 -0.000086925 0.000050661 -0.000020374 0.000004335 -0.000019208 -0.000004120 -0.000024116 -0.000012468 0.000006596 0.000018086 0.000003984 -0.000003736 0.000029241 -0.000022501 0.000007303 -0.000015887 -0.000012781 0.000029077 0.000025903 0.000014317 -0.000011206 -0.000021627 -0.000009042 0.000019407 -0.000036583 0.000015326 0.000009342 0.000133706 -0.000034221 0.000012654 0.000005795 -0.000013940 -0.000001982 0.000032121 -0.000036513 0.000014768 -0.000008054 -0.000008369 0.000008379 0.000006309 0.000025840 -0.000007879 -0.000009983 0.000019644 -0.000041806 0.000013153 0.000010926 0.000006927 0.000010424 0.000031626 -0.000015569 -0.000005989 -0.000004591 0.000006346 -0.000006244 -0.000009849 -0.000013387 -0.000036870 -0.000047337 -0.000017776 -0.000016989 0.000009182 0.000006931 0.000002986 -0.000009019 0.000012326 0.000002105 0.000004998 0.000005550 -0.000008135 0.000007788 0.000007847 -0.000007279 0.000002239 0.000005623 0.000004272 -0.000002235 0.000000149 -0.000001995 0.000005698 0.000002298 -0.000006532 0.000000653 0.000004125 0.000014070 0.000002021 0.000009179 0.000008031 -0.000003172 -0.000016421 -0.000019343 0.000016034 -0.000010383 0.000006759 -0.000005983 0.000012215 -0.000005107 -0.000006348 0.000005717 -0.000000148 -0.000007430 0.000005616 -0.000003594 0.000010282 -0.000009258 0.000002568 0.000012611 -0.000008955 -0.000001155 0.000011020 -0.000009189 0.000006257 -0.000004224 0.000001769 -0.000009712 0.000007010 -0.000002739 -0.000000646 -0.000005218 -0.000005947 285.64039999999983 AuxInfo=1/0/N:16,12,17,18,19,20,7,8,9,10,14,15,21,5,6,11,13,1,4,3,2/E:(3,4)(5,6)(7,8)(9,10)(14,15)/CRV:1.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,17.3,20.1/rA:41ClOO1NCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s2s9s10;s4;s2s3;s13;s14;s14;s15;s15;s17;s18;s1s19s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000023202 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H20ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.64039999999983 0 1 AuxInfo=1/0/N:16,12,17,18,19,20,7,8,9,10,14,15,21,5,6,11,13,1,4,3,2/E:(3,4)(5,6)(7,8)(9,10)(14,15)/CRV:1.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,17.3,20.1/rA:41ClOO1NCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s2s9s10;s4;s2s3;s13;s14;s14;s15;s15;s17;s18;s1s19s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12340.inp" -scrdir="/scratch/" chk=000023202-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 000023202 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 35 16 16 14 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 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000660 0.000146 0.071219 0.026460 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.296318e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1756.3536312864 258 596 258 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.64039999999983 AuxInfo=1/0/N:16,12,17,18,19,20,7,8,9,10,14,15,21,5,6,11,13,1,4,3,2/E:(3,4)(5,6)(7,8)(9,10)(14,15)/CRV:1.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,17.3,20.1/rA:41ClOO1NCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s2s9s10;s4;s2s3;s13;s14;s14;s15;s15;s17;s18;s1s19s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.503969 0.000000 8.283120 2.337030 0.000000 8.944955 4.243475 5.605266 0.000000 8.720582 3.827589 5.235140 1.491817 0.000000 9.315506 3.856774 4.671926 1.491071 2.329139 0.000000 10.028832 4.430514 5.157785 2.353435 1.558986 2.465736 0.000000 10.385052 4.450760 4.783013 2.353057 2.468731 1.557601 1.570956 0.000000 7.452727 2.442658 4.180047 2.529836 1.566030 2.906476 2.589003 3.280458 0.000000 8.209300 2.488154 3.358579 2.527920 2.900873 1.566093 3.270305 2.586169 2.566956 0.000000 7.668791 1.509746 2.785642 2.989179 2.540033 2.548004 2.964542 2.972625 1.536408 1.542889 0.000000 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8.254862 8.668437 5.715949 6.636027 5.745180 7.385592 4.750366 3.838409 2.463271 4.673637 1.413051 2.828991 0.000000 2.795561 4.444409 5.939594 7.397892 7.351092 7.379817 8.468809 8.487731 6.021571 6.060871 5.739132 6.796533 4.743083 3.836939 2.463791 4.672674 2.829630 1.413061 2.460783 0.000000 1.826345 4.847116 6.488247 7.816004 7.542997 7.982983 8.713105 8.975691 6.152124 6.736862 6.136312 7.240420 5.245127 4.319050 2.818247 5.171381 2.426658 2.426284 1.407728 1.407717 0.000000 8.826420 4.622378 6.195457 2.141147 1.104804 3.316331 2.229685 3.401087 2.196550 3.948289 3.495371 2.818751 5.847945 6.976677 6.969640 8.209729 7.023649 7.360995 7.465377 7.786373 7.822410 0.000000 9.857464 4.663119 5.320168 2.140713 3.317042 1.104894 3.400652 2.228889 3.952518 2.197740 3.504050 2.817138 5.388073 6.651687 7.069898 7.626126 7.897167 7.037014 8.617773 7.830971 8.569503 4.198859 0.000000 10.038300 4.265603 4.743506 3.303425 2.220759 3.249020 1.104997 2.242200 2.678226 3.651343 2.937496 4.637915 4.945716 6.339831 6.912727 7.273596 7.129064 7.646432 8.025483 8.492194 8.646211 2.803587 4.244103 0.000000 10.865526 5.506093 6.231587 2.841650 2.193776 3.205598 1.102550 2.213806 3.491389 4.263887 4.051673 4.195642 6.371174 7.767178 8.195467 8.788783 8.441821 8.724802 9.177424 9.440680 9.636453 2.410666 3.960170 1.783595 0.000000 11.351882 5.529941 5.769536 2.836910 3.204140 2.192601 2.212954 1.102559 4.270285 3.491268 4.059932 4.190369 6.146772 7.612399 8.248233 8.497029 8.867279 8.578116 9.728871 9.464243 9.988048 3.954228 2.411957 2.978275 2.344708 0.000000 10.585142 4.301091 4.096036 3.303944 3.254596 2.219333 2.242672 1.104642 3.667491 2.676889 2.953068 4.638447 4.645423 6.145525 6.981063 6.907959 7.647908 7.477443 8.675071 8.524237 9.054038 4.247666 2.799930 2.423936 2.976958 1.784485 0.000000 7.542740 2.787822 4.347028 3.482447 2.209447 3.869783 2.914387 3.914117 1.105841 3.510349 2.179949 4.122107 3.868649 4.876243 4.971359 6.049038 4.890627 5.725606 5.582935 6.333011 6.250574 2.520047 4.953484 2.620497 3.715837 4.898087 4.173278 0.000000 6.527664 2.551754 4.689023 2.794254 2.202368 3.397941 3.539463 4.130075 1.106534 2.931875 2.170894 2.821784 3.933069 4.764167 4.518391 6.089618 4.640752 4.844164 5.077091 5.265479 5.358417 2.541122 4.302262 3.755152 4.345832 5.062152 4.594588 1.780970 0.000000 7.470771 2.598681 3.883335 2.786948 3.388093 2.198407 4.118574 3.534639 2.925489 1.107219 2.173119 2.816627 3.453493 4.435619 4.624918 5.547814 5.517568 4.506676 6.200838 5.314230 6.091712 4.294148 2.537722 4.578305 5.054508 4.342394 3.753030 3.942416 2.864099 0.000000 8.764706 2.850486 2.904529 3.480702 3.861829 2.209685 3.899231 2.908116 3.507293 1.105111 2.183461 4.124713 3.096844 4.379062 5.114202 5.197744 6.109155 5.292453 7.089908 6.394176 7.192462 4.946550 2.524903 4.149352 4.887430 3.716457 2.612067 4.320195 3.945949 1.787294 0.000000 8.505349 2.110743 2.395490 3.591958 2.952893 2.948600 2.806035 2.807249 2.195698 2.181073 1.105125 4.558349 2.542396 4.003059 4.760804 4.918443 5.271187 5.500839 6.354841 6.548343 6.902287 3.913918 3.907263 2.451128 3.889651 3.891791 2.456297 2.444196 3.082791 3.069997 2.417037 0.000000 7.097718 3.892151 5.812045 2.195541 2.927031 2.928272 4.269496 4.270363 2.910984 2.913891 3.361102 1.116588 5.154080 5.957775 5.653420 7.245940 6.132526 5.413217 6.382665 5.689690 6.161200 3.285010 3.284342 4.970466 4.895683 4.892833 4.973383 3.918882 2.309187 2.306083 3.923362 4.384223 0.000000 8.748921 5.285590 6.824649 2.107779 3.462919 2.798301 4.447303 4.118757 4.115377 3.516072 4.428669 1.105231 6.416415 7.380807 7.256102 8.586181 7.855241 6.947904 8.156065 7.279385 7.871842 3.792159 2.621595 5.405274 4.805628 4.341609 4.988389 5.156569 3.848294 3.109049 4.348447 5.265811 1.793384 0.000000 8.267352 5.271099 7.132681 2.108178 2.799582 3.462743 4.121207 4.447219 3.514521 4.116001 4.426634 1.105273 6.586219 7.507997 7.215231 8.812799 7.494770 7.089354 7.658077 7.258940 7.533885 2.624603 3.790693 4.991303 4.348075 4.799062 5.406727 4.343639 3.112619 3.843056 5.158257 5.269004 1.792842 1.784835 0.000000 8.038619 3.996779 2.527488 7.920532 7.555429 7.046084 7.632322 7.299997 6.282765 5.588260 5.042905 8.357699 2.635625 2.132608 3.505868 1.096174 4.370847 4.366046 5.702512 5.698920 6.237133 8.434517 7.595644 7.151084 8.709570 8.274801 6.596941 6.310121 6.530368 5.784499 5.088186 4.829592 7.672988 8.871603 9.189061 0.000000 6.720448 4.535082 3.960942 8.701476 8.343407 8.039494 8.724175 8.532936 6.909271 6.497226 5.900588 8.861524 3.473204 2.145524 2.760480 1.094709 3.480118 3.483088 4.585560 4.587923 5.026480 9.104576 8.594228 8.301548 9.813604 9.559996 7.991999 6.911335 6.873253 6.410201 6.198136 5.966864 8.000212 9.402898 9.605640 1.883386 0.000000 4.966758 3.566149 4.528487 7.398472 6.623800 7.334701 7.325320 7.771719 5.063674 6.045734 4.864587 7.475204 3.518853 2.747149 2.178830 3.444232 1.095113 3.435712 2.171087 3.924737 3.418860 7.018205 8.191129 6.848079 8.286264 8.872514 7.572140 4.685315 4.841363 5.967793 6.346173 5.124800 6.628365 8.329751 7.862053 4.273602 3.602471 0.000000 4.966668 3.598146 4.479589 6.770992 6.903157 6.333520 7.745286 7.412149 5.655300 4.865070 4.852610 6.414836 3.501207 2.742564 2.178997 3.440529 3.435694 1.095259 3.924245 2.171142 3.418680 7.610092 6.653174 7.779089 8.793762 8.352945 7.264124 6.143046 5.185391 4.195520 4.870376 5.538544 5.402147 6.746718 7.163974 4.263903 3.606078 4.343291 0.000000 2.924361 5.199321 6.739076 8.319316 7.658927 8.599322 8.718574 9.293460 6.198602 7.434274 6.419283 7.987810 5.567447 4.720447 3.456711 5.493507 2.185459 3.922776 1.093811 3.448694 2.177397 7.790296 9.390768 8.432342 9.578861 10.353230 9.334458 5.908265 5.568069 7.056433 7.951636 6.976762 7.033561 8.825664 8.136769 6.486976 5.366399 2.510273 5.018020 0.000000 2.924273 5.221239 6.706489 7.765409 7.901361 7.761701 9.074072 8.994207 6.690532 6.509267 6.409908 7.003738 5.556489 4.718264 3.457324 5.491890 3.923428 2.185714 3.448762 1.093826 2.177481 8.327230 8.082582 9.204708 10.020902 9.910688 9.085839 7.120403 5.869327 5.635658 6.830663 7.286156 5.890394 7.347986 7.462913 6.481235 5.369726 5.018525 2.510610 4.347106 0.000000 C17H20ClNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.64039999999983 AuxInfo=1/0/N:16,12,17,18,19,20,7,8,9,10,14,15,21,5,6,11,13,1,4,3,2/E:(3,4)(5,6)(7,8)(9,10)(14,15)/CRV:1.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,17.3,20.1/rA:41ClOO1NCCCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s5;s6;s2s9s10;s4;s2s3;s13;s14;s14;s15;s15;s17;s18;s1s19s20;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s12;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4284654 0.1431786 0.1182643 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= 14535 NPrTT= 72890 LenC2= 12551 LenP2D= 39658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 8.86D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 243 243 243 243 243 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1323.42887972490 -1323.41785333726 0.011026387640 -1323.64171190696 -0.223858569700 -1322.84453671232 0.797175194647 -1323.74005871162 -0.895521999303 -1323.81122257677 -0.071163865150 -1323.81618884639 -0.004966269622 -1323.81641563168 -0.000226785288 -1323.81645286976 -0.000037238084 -1323.81672197135 -0.000269101589 -1323.81672266873 -0.000000697384 -1323.81672094429 0.000001724446 -1323.81672609168 -0.000005147392 -1323.81672644069 -0.000000349006 -1323.81672645015 -0.000000009467 -1323.81672645059 -0.000000000440 -1323.81672645072 -0.000000000128 -1323.81672645070 0.000000000024 -1323.81672645 18 1.318162516005e+03 -6.617247869673e+03 2.218914995930e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221848 IEndB= 221848 NGot= 402653184 MDV= 402514799 LenX= 402514799 LenY= 402447794 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652512 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= 770000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 3.29D+02 9.83D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 8.21D+01 3.01D+00. 123 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 4.52D-01 1.01D-01. 123 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 2.97D-04 2.63D-03. 81 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 5.31D-08 2.70D-05. 9 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 6.34D-12 2.33D-07. 3 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 1.73D-15 4.84D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 585 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.157 -22.028 216.748 1.680 -1.289 163.222 327.557 -63.529 397.407 7.784 -3.624 309.839 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5519.900S 2017-04-28T03:47:04.000+02:00 -100.70392 -18.80489 -18.75918 -13.98472 -10.03093 -9.97124 -9.95882 -9.94055 -9.93288 -9.92903 -9.92866 -9.92527 -9.92512 -9.92315 -9.92295 -9.92073 -9.91088 -9.89617 -9.89533 -9.89327 -9.89234 -9.18295 -7.00866 -6.99501 -6.99467 -1.00552 -0.92833 -0.85436 -0.81394 -0.77515 -0.73919 -0.72469 -0.69556 -0.69426 -0.69007 -0.66472 -0.61534 -0.59867 -0.58646 -0.56800 -0.55727 -0.53698 -0.51572 -0.49849 -0.48684 -0.47638 -0.45413 -0.43771 -0.43156 -0.41898 -0.41763 -0.40556 -0.40327 -0.39981 -0.39270 -0.38918 -0.38589 -0.37562 -0.36494 -0.36048 -0.35229 -0.35066 -0.34234 -0.33652 -0.32690 -0.32543 -0.32191 -0.31724 -0.30286 -0.29270 -0.29084 -0.28889 -0.27691 -0.27319 -0.27016 -0.25493 -0.25059 -0.24213 -0.23742 -0.21688 -0.16089 -0.09397 -0.05300 -0.05130 -0.01639 0.01652 0.04260 0.07389 0.08204 0.08910 0.09401 0.09665 0.09797 0.10928 0.11333 0.11582 0.11690 0.12901 0.13110 0.13490 0.13830 0.14234 0.14535 0.14633 0.15701 0.15760 0.16305 0.17180 0.17583 0.18039 0.18195 0.19191 0.19576 0.19899 0.20041 0.20611 0.21422 0.22198 0.22777 0.23321 0.23755 0.24413 0.24653 0.25722 0.26468 0.27239 0.28375 0.28912 0.29596 0.29851 0.30010 0.30541 0.31403 0.31744 0.32831 0.33141 0.33989 0.34541 0.34784 0.35185 0.35442 0.36201 0.36583 0.36957 0.37146 0.38345 0.38946 0.39621 0.40156 0.41026 0.41374 0.41629 0.42140 0.43053 0.43449 0.43996 0.44378 0.45638 0.46056 0.46359 0.47193 0.47745 0.48440 0.49432 0.50414 0.51176 0.51884 0.52756 0.53967 0.55290 0.56091 0.57662 0.58649 0.60836 0.61956 0.62786 0.63960 0.64176 0.68807 0.70403 0.70979 0.71471 0.73046 0.75400 0.78844 0.79674 0.80411 0.81097 0.83337 0.85164 0.86821 0.88294 0.88866 0.90211 0.91649 0.93293 0.93472 0.94226 0.94543 0.95244 0.97637 0.98978 1.02930 1.03359 1.04108 1.04380 1.05123 1.06320 1.07376 1.10288 1.11358 1.12099 1.13782 1.15753 1.16317 1.17662 1.17960 1.19326 1.20157 1.20878 1.24135 1.24818 1.25597 1.27524 1.31771 1.33595 1.39689 1.41829 1.47903 1.52691 1.55226 1.69547 1.81938 5.87411 5.90434 5.90921 8.79969 22.26221 22.44038 22.45664 22.54217 22.55039 22.55702 22.56055 22.58305 22.60216 22.62606 22.64535 22.66826 22.67632 22.68059 22.68668 22.69035 22.76871 31.54272 41.53361 41.57139 217.70064 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl O O N 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 H H H H H -0.061657 -0.279137 -0.248510 -0.053890 -0.148260 -0.154948 -0.443802 -0.446258 -0.510229 -0.493585 0.029111 -0.645618 0.133142 0.211144 0.328903 -0.628614 -0.365252 -0.366987 -0.202530 -0.203438 -0.105261 0.235129 0.233626 0.197575 0.229210 0.230013 0.204828 0.218699 0.231204 0.219872 0.241127 0.255200 0.195398 0.226716 0.226766 0.263154 0.242888 0.246103 0.246248 0.255993 0.255926 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 Cl O O N C C C C C C C C C C C C C C C C C -0.061657 -0.279137 -0.248510 -0.053890 0.086869 0.078678 -0.017017 -0.011416 -0.060326 -0.032586 0.284312 0.003262 0.133142 0.211144 0.328903 -0.122572 -0.119150 -0.120738 0.053463 0.052488 -0.105261 0.00000 -2.33358689e-01 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