Gaussian 09 GINC-KIMIK2075 CBGUSER 000063236 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 295.6583999999998 0 1 AuxInfo=1/0/N:22,20,21,17,18,19,14,16,6,7,8,5,15,11,13,12,9,10,1,4,3,2/E:(2,3)(5,6)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:37ClO1NN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s3s5;s3;s2s3s4;s9;s4s11;s1s9;s11;s12;s13;s14s16;s15;s15;s18;s19;s20s21;s5;s6;s6;s7;s7;s8;s8;s14;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12565.inp" -scrdir="/scratch/" chk=000063236.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 000063236 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 35 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 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 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 (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 3 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 11 11 12 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 13 10 8 9 10 10 12 6 7 8 23 7 24 25 26 27 28 29 11 13 12 14 15 16 17 30 18 19 17 31 32 20 33 21 34 22 35 22 36 37 1.7372 1.2331 1.4607 1.4243 1.408 1.3787 1.2949 1.4834 1.4834 1.5192 1.0827 1.5006 1.0831 1.0831 1.0828 1.0836 1.1006 1.0882 1.3977 1.4036 1.4762 1.4011 1.4758 1.3965 1.3932 1.0858 1.3907 1.3906 1.3905 1.088 1.086 1.3948 1.0867 1.3949 1.0867 1.3949 1.086 1.3948 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 10 6 6 7 7 8 5 5 7 7 24 5 5 6 6 26 3 3 3 5 5 28 3 3 11 2 2 3 9 9 12 4 4 11 1 1 9 11 11 17 12 12 18 13 13 17 14 14 16 15 15 20 15 15 21 18 18 22 19 19 22 20 20 21 3 3 3 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 9 10 10 12 8 23 8 23 23 24 25 24 25 25 26 27 26 27 27 5 28 29 28 29 29 11 13 13 3 4 4 12 14 14 11 15 15 9 16 16 17 30 30 18 19 19 17 31 31 16 32 32 20 33 33 21 34 34 22 35 35 22 36 36 21 37 37 119.3345 119.8559 120.8047 121.8384 118.0324 117.2209 118.04 118.383 114.2473 117.9323 118.8938 117.7124 117.6853 114.3393 119.9445 117.7482 117.5085 117.6634 113.9253 111.1804 105.1493 114.7555 105.4887 119.788 97.9185 118.8359 122.5105 118.6503 121.374 119.5211 119.1043 116.7365 120.6561 122.6003 122.6409 116.6943 120.6646 128.4193 110.8795 120.7012 119.9821 121.848 118.1683 119.7491 119.6481 120.6028 120.0821 121.7478 118.1697 119.915 120.0017 120.0832 119.7027 120.8359 119.4614 119.6946 120.8563 119.4491 119.9979 120.0029 119.9992 120.0057 120.0011 119.9932 119.9963 119.9967 120.007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 10 10 8 8 10 10 8 8 9 9 12 12 10 10 8 8 23 23 8 8 23 23 6 6 6 7 7 7 23 23 23 24 24 25 25 3 3 13 13 3 3 11 11 9 9 14 14 9 9 12 12 4 4 11 11 1 1 9 9 11 11 30 30 12 12 19 19 12 12 18 18 13 13 31 31 15 15 33 33 15 15 34 34 18 18 35 35 19 19 36 36 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 5 28 29 5 28 29 11 13 11 13 2 4 2 4 2 3 11 15 24 25 24 25 26 27 26 27 3 28 29 3 28 29 3 28 29 26 27 26 27 12 14 12 14 1 16 1 16 4 15 4 15 17 30 17 30 18 19 18 19 17 31 17 31 16 32 16 32 20 33 20 33 21 34 21 34 14 32 14 32 22 35 22 35 22 36 22 36 21 37 21 37 20 37 20 37 90.0036 -156.3173 -49.9369 -89.2004 24.4788 130.8592 -179.9075 -0.5729 -0.7113 178.6233 0.5662 -179.1472 -178.6258 1.6607 179.5805 -0.7007 -1.174 178.6574 144.3852 -1.2459 1.5325 -144.0985 1.9184 -144.3753 146.6684 0.3747 -178.9758 67.5581 -41.3074 111.1007 -2.3654 -111.2308 -35.058 -148.524 102.6105 -141.9111 0.2026 1.3472 143.4609 -1.0411 178.0177 179.5983 -1.3429 1.3489 -178.7167 -179.3153 0.6191 2.0556 -177.7693 -176.9834 3.1918 1.2122 -179.2657 -179.7855 -0.2635 -89.8331 90.0887 90.0019 -90.0764 -179.8127 -0.0686 0.2422 179.9863 -0.3296 179.5865 -179.869 0.047 179.9172 -0.0704 -0.0038 -179.9914 -179.9126 0.0581 0.0085 179.9791 -0.3897 179.6943 179.8571 -0.0588 0.0001 179.998 179.9878 -0.0142 -0.0095 179.9999 -179.9805 0.0288 -0.0011 -179.9987 -179.9991 0.0033 0.0058 -179.9965 179.9965 -0.0059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 222 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 37 37 37 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= 13861 NPrTT= 70631 LenC2= 12061 LenP2D= 38430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.86D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00427 0.00999 0.01207 0.01484 0.01746 0.01847 0.01955 0.01982 0.02016 0.02091 0.02123 0.02157 0.02157 0.02159 0.02160 0.02168 0.02172 0.02178 0.02183 0.02192 0.02195 0.02212 0.02301 0.02476 0.02967 0.03217 0.03280 0.03623 0.03766 0.04055 0.04877 0.05499 0.06508 0.09615 0.10404 0.10584 0.11092 0.13297 0.14772 0.15655 0.15844 0.15909 0.15992 0.15999 0.16001 0.16003 0.16038 0.16046 0.17431 0.21117 0.22000 0.22034 0.22095 0.22612 0.23568 0.24095 0.24309 0.24645 0.24975 0.25282 0.25526 0.25991 0.26999 0.29741 0.29946 0.30659 0.31750 0.32618 0.33499 0.34388 0.34864 0.35065 0.35177 0.35207 0.35219 0.35270 0.35273 0.35276 0.35293 0.35369 0.35563 0.35597 0.35619 0.35674 0.35896 0.38002 0.38784 0.41208 0.41422 0.42235 0.42742 0.44217 0.45217 0.45784 0.46215 0.46318 0.46501 0.46587 0.47260 0.47734 0.50385 0.66563 0.85309 0.88701 RFO step: Lambda=-6.50935520D-08. 1 2 0.00105810 0.00000043 0.00000027 0.00000011 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 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 3.47362 2.38455 2.84042 2.65323 2.74686 2.64859 2.51772 2.90728 2.90492 2.87734 2.06942 2.90236 2.06648 2.06903 2.06495 2.06750 2.08177 2.07579 2.74776 2.71730 2.77034 2.68659 2.82325 2.65240 2.64418 2.06486 2.68738 2.68558 2.67184 2.06740 2.06615 2.66756 2.06951 2.66334 2.06789 2.67251 2.07017 2.67475 2.06990 2.07053 2.17503 1.98109 2.11302 2.11058 2.06639 2.02007 2.09976 2.03311 2.00649 2.06000 2.05680 2.07382 2.05008 1.99402 2.04420 2.05588 2.05306 2.06151 2.00923 1.97403 1.83029 1.90474 1.90753 1.94413 1.89857 2.05363 2.21903 2.01033 2.09683 2.12511 2.06001 2.04752 2.11411 2.12153 2.12992 2.01565 2.13737 2.18345 1.96912 2.12994 2.11334 2.06992 2.09979 2.13675 2.06697 2.07721 2.11428 2.06867 2.10023 2.06984 2.11676 2.09622 2.10045 2.09495 2.08681 2.10307 2.06649 2.11354 2.09837 2.08916 2.09560 2.09740 2.09044 2.09532 2.08942 2.09630 2.09739 1.27777 -2.92835 -0.89675 -1.68540 0.39167 2.42326 -3.01069 0.10824 -0.06026 3.05866 0.06130 -3.02794 -2.90894 0.28500 2.94394 -0.25090 -0.00402 3.11430 2.45505 -0.05555 -0.03191 -2.54251 -0.00890 -2.52246 2.55456 0.04099 2.59011 0.55824 -1.54014 1.37055 -0.66132 -2.75970 -1.20120 3.05011 0.95174 -2.53831 -0.00085 -0.01605 2.52140 -0.18763 2.94518 2.97393 -0.17645 0.21980 -2.96428 -2.94398 0.15513 0.22991 -2.88679 -2.90285 0.26363 0.07897 -3.04517 -3.07179 0.08726 -2.42856 0.64024 0.68966 -2.52473 3.06940 -0.06916 -0.03448 3.11014 0.05073 -3.11982 -3.10860 0.00403 3.08625 -0.00763 0.01786 -3.07602 -3.10243 0.02566 -0.03109 3.09700 -0.07374 3.09646 3.06476 -0.04822 0.00703 -3.12317 3.10113 -0.02907 0.01944 -3.13019 -3.10829 0.02527 -0.01898 3.13506 3.11118 -0.01797 0.00579 3.13493 -3.12774 0.00140 -0.00004 -0.00001 -0.00003 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00003 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00006 0.00006 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00003 -0.00004 0.00002 0.00003 -0.00003 0.00000 -0.00002 -0.00002 0.00004 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 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 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00006 0.00000 -0.00001 -0.00004 -0.00003 -0.00003 0.00001 -0.00004 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 -0.00003 -0.00003 -0.00004 0.00002 0.00000 -0.00006 -0.00006 -0.00002 -0.00001 -0.00002 0.00000 -0.00005 0.00000 -0.00001 -0.00003 0.00000 -0.00004 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00005 0.00008 -0.00002 -0.00003 0.00000 -0.00004 0.00003 -0.00006 0.00004 -0.00004 0.00000 -0.00001 -0.00001 0.00002 -0.00007 0.00002 0.00003 -0.00001 0.00002 -0.00012 0.00010 0.00001 0.00007 -0.00010 0.00005 0.00003 -0.00003 0.00000 0.00003 -0.00006 0.00002 -0.00002 -0.00004 0.00006 0.00001 -0.00007 0.00005 0.00000 -0.00004 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-0.00031 -0.00027 0.00046 0.00041 0.00018 0.00013 0.00008 0.00006 0.00034 0.00032 -0.00061 -0.00059 0.00034 -0.00034 0.00011 0.00005 0.00010 0.00004 0.00015 -0.00003 0.00019 0.00001 -0.00002 -0.00005 -0.00004 0.00000 -0.00003 -0.00002 -0.00002 -0.00006 -0.00004 0.00018 0.00007 0.00010 -0.00001 -0.00042 -0.00032 -0.00037 -0.00028 0.00066 0.00040 0.00061 0.00035 0.00017 0.00090 0.00008 0.00080 -0.00001 0.00012 0.00009 0.00022 0.00007 0.00013 -0.00061 -0.00055 -0.00036 -0.00036 -0.00013 -0.00013 0.00025 0.00010 0.00011 -0.00004 0.00016 0.00014 0.00009 0.00008 -0.00014 -0.00005 -0.00008 0.00001 -0.00018 -0.00003 -0.00018 -0.00003 -0.00005 -0.00002 -0.00004 -0.00001 0.00004 0.00002 -0.00006 -0.00008 0.00000 0.00006 -0.00003 0.00003 0.00001 -0.00005 0.00003 -0.00003 -0.00015 -0.00001 -0.00012 -0.00004 -0.00005 -0.00007 0.00000 -0.00004 0.00009 0.00006 -0.00001 -0.00005 0.00000 -0.00002 0.00001 -0.00002 -0.00006 -0.00002 -0.00003 -0.00003 0.00005 -0.00001 -0.00005 -0.00005 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 0.00000 -0.00001 -0.00005 -0.00001 -0.00004 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 -0.00007 0.00010 -0.00007 0.00000 0.00001 -0.00007 0.00006 -0.00009 0.00006 -0.00011 0.00009 -0.00015 0.00007 0.00004 0.00005 -0.00005 -0.00006 -0.00005 0.00007 0.00003 0.00006 -0.00002 0.00005 -0.00022 0.00012 0.00005 -0.00007 0.00002 0.00006 -0.00004 -0.00003 -0.00006 -0.00009 0.00015 -0.00005 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00004 0.00002 -0.00006 -0.00004 0.00006 -0.00002 -0.00005 -0.00002 0.00006 0.00001 0.00000 -0.00001 0.00002 -0.00004 0.00001 -0.00001 -0.00005 0.00006 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00086 -0.00074 -0.00058 -0.00061 -0.00049 -0.00033 0.00032 0.00036 0.00006 0.00010 0.00004 0.00019 0.00028 0.00043 -0.00052 -0.00068 0.00041 -0.00047 0.00006 0.00001 0.00004 -0.00001 0.00007 -0.00008 0.00015 0.00001 0.00021 0.00008 0.00004 0.00022 0.00009 0.00006 0.00019 0.00006 0.00002 0.00004 0.00001 -0.00002 -0.00005 -0.00032 -0.00024 -0.00036 -0.00027 0.00056 0.00032 0.00060 0.00035 0.00010 0.00103 0.00001 0.00095 -0.00001 0.00009 0.00009 0.00018 0.00009 0.00005 -0.00080 -0.00083 -0.00037 -0.00035 -0.00015 -0.00013 0.00022 0.00010 0.00013 0.00000 0.00010 0.00010 0.00013 0.00013 -0.00008 0.00000 -0.00011 -0.00004 -0.00015 -0.00002 -0.00017 -0.00005 -0.00008 -0.00003 -0.00008 -0.00003 0.00004 0.00006 -0.00003 -0.00002 0.00000 0.00004 -0.00004 -0.00001 0.00001 -0.00002 0.00000 -0.00003 3.47347 2.38454 2.84030 2.65319 2.74681 2.64853 2.51772 2.90724 2.90501 2.87740 2.06941 2.90231 2.06648 2.06901 2.06495 2.06748 2.08170 2.07577 2.74772 2.71727 2.77039 2.68658 2.82319 2.65236 2.64417 2.06484 2.68737 2.68558 2.67180 2.06740 2.06614 2.66751 2.06950 2.66330 2.06788 2.67247 2.07016 2.67472 2.06989 2.07052 2.17496 1.98118 2.11295 2.11058 2.06640 2.02001 2.09982 2.03303 2.00655 2.05990 2.05689 2.07367 2.05016 1.99406 2.04425 2.05583 2.05300 2.06146 2.00931 1.97407 1.83035 1.90472 1.90758 1.94391 1.89868 2.05368 2.21896 2.01035 2.09690 2.12507 2.05998 2.04745 2.11402 2.12168 2.12988 2.01566 2.13738 2.18341 1.96913 2.12996 2.11338 2.06994 2.09973 2.13671 2.06703 2.07719 2.11423 2.06865 2.10030 2.06985 2.11677 2.09621 2.10047 2.09491 2.08682 2.10307 2.06644 2.11360 2.09836 2.08918 2.09559 2.09741 2.09043 2.09531 2.08942 2.09628 2.09742 1.27691 -2.92909 -0.89733 -1.68600 0.39118 2.42293 -3.01037 0.10859 -0.06020 3.05877 0.06134 -3.02775 -2.90866 0.28543 2.94341 -0.25158 -0.00361 3.11384 2.45511 -0.05554 -0.03187 -2.54252 -0.00883 -2.52254 2.55471 0.04100 2.59032 0.55832 -1.54009 1.37077 -0.66123 -2.75964 -1.20102 3.05017 0.95176 -2.53827 -0.00084 -0.01607 2.52136 -0.18795 2.94494 2.97357 -0.17672 0.22036 -2.96396 -2.94338 0.15549 0.23001 -2.88575 -2.90285 0.26458 0.07896 -3.04509 -3.07170 0.08743 -2.42847 0.64029 0.68886 -2.52556 3.06904 -0.06950 -0.03463 3.11001 0.05095 -3.11972 -3.10848 0.00403 3.08634 -0.00753 0.01799 -3.07588 -3.10250 0.02566 -0.03121 3.09696 -0.07389 3.09643 3.06459 -0.04827 0.00695 -3.12321 3.10105 -0.02911 0.01948 -3.13014 -3.10832 0.02525 -0.01898 3.13510 3.11114 -0.01797 0.00581 3.13491 -3.12774 0.00136 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000013 0.004070 0.001058 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.548780e-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 3 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 11 11 12 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 13 10 8 9 10 10 12 6 7 8 23 7 24 25 26 27 28 29 11 13 12 14 15 16 17 30 18 19 17 31 32 20 33 21 34 22 35 22 36 37 1.8382 1.2618 1.5031 1.404 1.4536 1.4016 1.3323 1.5385 1.5372 1.5226 1.0951 1.5359 1.0935 1.0949 1.0927 1.0941 1.1016 1.0985 1.4541 1.4379 1.466 1.4217 1.494 1.4036 1.3992 1.0927 1.4221 1.4211 1.4139 1.094 1.0934 1.4116 1.0951 1.4094 1.0943 1.4142 1.0955 1.4154 1.0953 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 10 6 6 7 7 8 5 5 7 7 24 5 5 6 6 26 3 3 3 5 5 28 3 3 11 2 2 3 9 9 12 4 4 11 1 1 9 11 11 17 12 12 18 13 13 17 14 14 16 15 15 20 15 15 21 18 18 22 19 19 22 20 20 21 3 3 3 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 9 10 10 12 8 23 8 23 23 24 25 24 25 25 26 27 26 27 27 5 28 29 28 29 29 11 13 13 3 4 4 12 14 14 11 15 15 9 16 16 17 30 30 18 19 19 17 31 31 16 32 32 20 33 33 21 34 34 22 35 35 22 36 36 21 37 37 124.62 113.508 121.0672 120.9275 118.3955 115.7416 120.3075 116.4888 114.9634 118.0294 117.846 118.8214 117.4611 114.2492 117.1241 117.793 117.6317 118.1158 115.1206 113.1038 104.8678 109.1333 109.2935 111.3904 108.7799 117.6643 127.1409 115.1833 120.1398 121.7598 118.0299 117.314 121.1295 121.5545 122.0356 115.4883 122.4621 125.1024 112.8223 122.0364 121.0854 118.5979 120.3091 122.4267 118.4288 119.0156 121.1391 118.5261 120.3346 118.5931 121.2817 120.1044 120.3469 120.0317 119.5654 120.4973 118.4012 121.0968 120.2276 119.7002 120.069 120.1723 119.7732 120.0529 119.715 120.1093 120.1719 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 10 10 10 8 8 10 10 8 8 9 9 12 12 10 10 8 8 23 23 8 8 23 23 6 6 6 7 7 7 23 23 23 24 24 25 25 3 3 13 13 3 3 11 11 9 9 14 14 9 9 12 12 4 4 11 11 1 1 9 9 11 11 30 30 12 12 19 19 12 12 18 18 13 13 31 31 15 15 33 33 15 15 34 34 18 18 35 35 19 19 36 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 5 28 29 5 28 29 11 13 11 13 2 4 2 4 2 3 11 15 24 25 24 25 26 27 26 27 3 28 29 3 28 29 3 28 29 26 27 26 27 12 14 12 14 1 16 1 16 4 15 4 15 17 30 17 30 18 19 18 19 17 31 17 31 16 32 16 32 20 33 20 33 21 34 21 34 14 32 14 32 22 35 22 35 22 36 22 36 21 37 21 37 20 37 20 73.2108 -167.7821 -51.3803 -96.5661 22.441 138.8428 -172.4998 6.2016 -3.4528 175.2485 3.5121 -173.4884 -166.6702 16.3292 168.6752 -14.3756 -0.2305 178.4363 140.6642 -3.1829 -1.8282 -145.6752 -0.5097 -144.5264 146.3655 2.3488 148.4021 31.9847 -88.2435 78.5265 -37.8909 -158.1191 -68.824 174.7586 54.5304 -145.4342 -0.0489 -0.9195 144.4658 -10.7503 168.7462 170.3937 -10.1098 12.5934 -169.8406 -168.6776 8.8884 13.1729 -165.4007 -166.3213 15.105 4.5246 -174.4756 -176.0004 4.9994 -139.1461 36.683 39.5144 -144.6564 175.8639 -3.9623 -1.9758 178.198 2.9068 -178.7523 -178.1099 0.2309 176.8289 -0.4372 1.0233 -176.2428 -177.7559 1.4705 -1.7815 177.4449 -4.2252 177.4138 175.5979 -2.7631 0.4027 -178.9446 177.6816 -1.6658 1.1136 -179.3468 -178.0917 1.4479 -1.0876 179.6256 178.2574 -1.0294 0.332 179.6184 -179.2064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 295.6583999999998 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0.52006 0.24306 1.1447 -5.7735 0.9401 5.9605 -117.2600 -145.3157 -127.1154 -1.0458 1.0404 2.5962 12.6371 -15.4186 2.7816 -1.0458 1.0404 2.5962 160.3033 -54.4195 6.5364 28.4532 19.7148 -1.0474 40.4230 24.4100 18.1978 2.6291 -7172.0909 -2286.7237 -512.7448 -75.3164 20.9678 -93.9665 -20.3320 -24.6689 -6.2220 -1774.6595 -1251.8070 -505.9110 1.4220 -6.9573 -34.6509 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 0 295.6583999999998 AuxInfo=1/0/N:22,20,21,17,18,19,14,16,6,7,8,5,15,11,13,12,9,10,1,4,3,2/E:(2,3)(5,6)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:37ClO1NN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s3s5;s3;s2s3s4;s9;s4s11;s1s9;s11;s12;s13;s14s16;s15;s15;s18;s19;s20s21;s5;s6;s6;s7;s7;s8;s8;s14;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.575042 0.000000 3.376735 2.355225 0.000000 5.621102 2.327765 2.447873 0.000000 3.379621 3.433431 2.524633 4.636219 0.000000 4.553765 4.093324 3.875437 5.793671 1.538464 0.000000 4.875414 3.304591 3.359208 4.842440 1.537215 1.535865 0.000000 3.106597 2.703051 1.503087 3.764650 1.522625 2.629303 2.654005 0.000000 2.913127 3.618961 1.404027 2.858049 3.280450 4.793497 4.254655 2.574587 0.000000 4.829961 1.261848 1.453577 1.401575 3.368886 4.443682 3.624350 2.472879 2.488077 0.000000 4.191486 4.079296 2.445665 2.448742 4.525877 6.017973 5.221963 3.866547 1.454050 2.830590 0.000000 5.381166 3.525235 2.789463 1.332318 5.083803 6.434293 5.490084 4.283080 2.493932 2.378853 1.466000 0.000000 1.838158 4.882289 2.544971 4.289535 3.553815 5.042473 4.790721 3.130135 1.437934 3.852678 2.441573 3.772570 0.000000 4.633443 5.467218 3.750534 3.729529 5.528515 7.053066 6.255219 5.058101 2.504560 4.233096 1.421683 2.520256 2.810917 0.000000 6.696078 4.715232 4.272387 2.391696 6.565899 7.898087 6.884224 5.761777 3.876193 3.711053 2.594673 1.493997 5.006796 3.029736 0.000000 2.711153 6.074800 3.804226 5.109176 4.771418 6.247766 5.905586 4.514271 2.485748 4.958647 2.810732 4.273361 1.403592 2.418789 5.223215 0.000000 4.066248 6.329966 4.290163 4.900367 5.633809 7.153572 6.548421 5.330184 2.897813 5.125241 2.456264 3.802483 2.453890 1.399238 4.415399 1.413878 0.000000 7.034000 5.925809 5.143870 3.616538 7.514870 8.925399 8.023998 6.627640 4.482484 4.842361 3.153155 2.555958 5.343281 3.106481 1.422101 5.291603 4.332709 0.000000 7.878217 4.954021 5.124992 2.850699 7.252563 8.449066 7.290070 6.545379 4.981482 4.224677 3.789485 2.504643 6.214254 4.256232 1.421145 6.488416 5.654107 2.450020 0.000000 8.423271 7.077839 6.513180 4.767518 8.881780 10.268816 9.309485 7.997897 5.890254 6.083283 4.537994 3.842453 6.727897 4.343160 2.458350 6.573849 5.500821 1.411612 2.824811 0.000000 9.137009 6.290207 6.498135 4.218840 8.659101 9.856550 8.682966 7.930142 6.275699 5.606063 4.997238 3.807700 7.434337 5.220493 2.457432 7.564236 6.584178 2.826599 1.409380 2.447017 0.000000 9.381993 7.240621 7.098105 5.015565 9.392732 10.691084 9.604816 8.576011 6.662707 6.409383 5.304478 4.334557 7.659279 5.259484 2.842097 7.604825 6.521942 2.450051 2.448466 1.414229 1.415415 0.000000 2.820215 4.308183 2.921296 5.103504 1.095089 2.242658 2.250313 2.219241 3.202947 3.995197 4.451897 5.285247 3.076993 5.212856 6.742027 4.116556 5.075314 7.575977 7.538606 8.957249 8.922053 9.560305 0.000000 4.820472 5.165869 4.766349 6.772386 2.268007 1.093534 2.274649 3.526245 5.508568 5.453025 6.760877 7.314753 5.524532 7.666942 8.782373 6.614464 7.602739 9.771349 9.367182 11.129087 10.773892 11.586888 2.528235 0.000000 5.049359 4.011036 4.158209 5.966684 2.266989 1.094885 2.260216 2.799430 5.262000 4.571115 6.494870 6.759776 5.621948 7.646242 8.205981 6.921054 7.834951 9.242013 8.716741 10.567194 10.111672 10.964228 3.140964 1.837950 0.000000 5.512106 2.522204 3.315878 4.325770 2.255823 2.260452 1.092722 2.824585 4.412156 3.138009 5.214407 5.184494 5.229463 6.377425 6.505010 6.389147 6.887493 7.737183 6.751612 8.960022 8.123764 9.134518 3.140631 3.160171 2.547606 0.000000 5.322667 4.112920 4.057927 5.377232 2.264603 2.267074 1.094073 3.558841 4.708995 4.320190 5.541647 5.885236 5.135303 6.400910 7.211921 6.063932 6.624698 8.359522 7.560687 9.611806 8.922098 9.864408 2.536138 2.578635 3.152103 1.845561 0.000000 4.122113 2.169786 2.079084 3.793167 2.154155 2.716751 2.784331 1.101624 3.398162 2.425430 4.516895 4.606465 4.152595 5.826312 6.019137 5.538319 6.261330 6.976591 6.640045 8.287154 8.008124 8.748041 3.104729 3.749766 2.489748 2.599741 3.834608 0.000000 2.452341 3.638250 2.132657 4.466415 2.178307 3.137074 3.551216 1.098460 2.827549 3.302206 4.223993 4.821506 2.979786 5.295871 6.265136 4.362282 5.367973 6.943048 7.198249 8.330137 8.544482 9.049966 2.558038 3.850631 3.214223 3.850844 4.415136 1.788665 0.000000 5.724985 6.024999 4.601334 4.033866 6.456955 7.957343 7.037602 5.988810 3.480993 4.818598 2.168468 2.728994 3.903441 1.092675 2.675934 3.416843 2.166790 2.549620 3.776065 3.576685 4.524529 4.445124 6.185276 8.597060 8.543530 7.065685 7.125642 6.673646 6.298210 0.000000 2.740366 6.999768 4.686852 6.176678 5.286898 6.666149 6.499340 5.162527 3.461455 5.937043 3.903780 5.364734 2.152579 3.415142 6.287691 1.094023 2.181369 6.262731 7.564052 7.497716 8.607644 8.582169 4.491107 6.880626 7.371772 7.106780 6.606889 6.227949 4.854616 4.330297 0.000000 4.883650 7.386168 5.379429 5.868492 6.612490 8.110301 7.495998 6.393967 3.989947 6.180835 3.453359 4.694868 3.440088 2.177626 5.075020 2.178357 1.093359 4.792634 6.262544 5.777227 7.035211 6.826525 5.969678 8.486610 8.838945 7.874522 7.478534 7.343028 6.401708 2.518412 2.515231 0.000000 6.381635 6.134216 4.967326 3.939784 7.330707 8.792790 8.037032 6.394597 4.124276 4.963243 2.919958 2.788929 4.759144 2.706103 2.186453 4.605928 3.715922 1.095136 3.444988 2.171986 3.920965 3.438468 7.301151 9.591382 9.122686 7.867542 8.407886 6.849812 6.547897 2.365598 5.503588 4.161593 0.000000 7.911934 4.321974 4.904006 2.568648 6.815093 7.884987 6.651732 6.215099 5.008337 3.807309 4.014953 2.676182 6.334399 4.697986 2.167134 6.769009 6.071883 3.433541 1.094278 3.918554 2.185612 3.446966 7.199397 8.817047 8.128135 6.018716 6.905141 6.204318 6.993859 4.374289 7.857588 6.765708 4.338944 0.000000 8.869240 8.012227 7.274718 5.712041 9.661506 11.086027 10.195644 8.738814 6.542640 6.975352 5.226638 4.725842 7.221202 4.849231 3.448351 6.928550 5.829594 2.173730 3.920070 1.095486 3.440999 2.180053 9.675459 11.921784 11.388174 9.899265 10.506491 9.076229 8.966217 4.075364 7.758964 5.961681 2.494895 5.013558 0.000000 10.046579 6.748653 7.252602 4.888537 9.295718 10.400797 9.160664 8.630735 7.151018 6.227549 5.923097 4.676233 8.360881 6.194729 3.447432 8.534262 7.561730 3.921933 2.172391 3.440692 1.095342 2.180829 9.616430 11.327286 10.630419 8.522056 9.361439 8.623551 9.320498 5.494714 9.586493 8.005424 5.016198 2.518622 4.347970 0.000000 10.439415 8.269893 8.190699 6.080173 10.484696 11.774186 10.670500 9.665588 7.747614 7.478560 6.379642 5.430104 8.713507 6.252324 3.937771 8.597318 7.464441 3.442557 3.441334 2.180643 2.182382 1.095677 10.649903 12.672486 12.038333 10.178909 10.912168 9.817795 10.132411 5.377568 9.544975 7.676761 4.341865 4.355165 2.512819 2.514643 0.000000 0.4584072 0.1684890 0.1313258 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= 247 247 247 248 248 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13861 NPrTT= 70631 LenC2= 12025 LenP2D= 38262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.12D-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= 247 247 247 247 247 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1337.93920111200 -1337.09141381521 0.847787296785 -1337.90455143388 -0.813137618667 -1338.32448434474 -0.419932910866 -1338.34619694260 -0.021712597854 -1338.37912324766 -0.032926305066 -1338.38017512269 -0.001051875026 -1338.38042342379 -0.000248301101 -1338.38050189897 -0.000078475179 -1338.38050960873 -0.000007709759 -1338.38051350473 -0.000003896002 -1338.38051717817 -0.000003673435 -1338.38056472395 -0.000047545785 -1338.38056985946 -0.000005135509 -1338.38056668755 0.000003171904 -1338.38057042348 -0.000003735927 -1338.38057055849 -0.000000135011 -1338.38057056037 -0.000000001881 -1338.38057056071 -0.000000000332 -1338.38057056074 -0.000000000036 -1338.38057056075 -0.000000000004 -1338.38057056 21 1.334355978509e+03 -6.819154688310e+03 2.305185123601e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221412 IEndB= 221412 NGot= 402653184 MDV= 402515235 LenX= 402515235 LenY= 402448230 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. 4.50355211e-01 -2.27145653e+00 3.69863359e-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 17 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 -0.045217849 -0.014157772 -0.002238196 -0.025571630 0.036758918 -0.007289775 0.010752512 -0.038344020 -0.003827909 0.015321208 0.017294270 -0.001548671 0.025630285 -0.025728741 -0.015850440 -0.031236818 -0.009405816 0.002609979 -0.005504056 0.031391985 0.013894246 -0.004357589 0.045070624 -0.014560259 -0.034373516 0.025888575 -0.006629350 -0.005874200 -0.004837638 0.001032996 0.028271585 0.012382371 0.003314888 -0.000818593 -0.025978397 0.003591852 0.018560758 -0.021969206 0.004767754 0.008054553 -0.008580730 0.000779425 -0.011938974 -0.004817466 0.000166972 0.004470684 -0.004904681 0.001732873 0.014085629 -0.006013434 0.003079181 0.002782792 -0.002886024 -0.013900530 0.000505654 0.000497921 0.014429554 0.006693850 -0.000819241 -0.009195669 0.004784936 0.001487616 0.010421086 0.013064315 0.000024152 0.001219342 0.003261888 -0.003622597 0.006704886 -0.005407207 -0.003952360 0.003637093 -0.003798512 -0.001739425 -0.006708466 0.004859126 0.004612547 -0.004492760 -0.000310774 0.004332747 0.005984394 0.004969206 0.010643927 0.001435694 0.002878396 -0.013936303 0.007149423 0.005926346 0.005206348 -0.000067507 -0.006335519 -0.000317174 -0.000974367 0.002041833 -0.005094311 0.001139717 -0.004001315 -0.000139847 -0.004735772 -0.004875274 0.000926268 0.003756531 0.003585204 -0.000375220 -0.005364364 0.002476323 0.000979001 0.005885376 0.006644744 0.000123132 0.000650773 0.045217849 0.013256562 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1338.42272368008 -1338.42274121206 -0.000017531981 -1338.42274100008 0.000000211976 -1338.42274132191 -0.000000321831 -1338.42274135069 -0.000000028776 -1338.42274135710 -0.000000006410 -1338.42274135755 -0.000000000451 -1338.42274135761 -0.000000000064 -1338.42274135758 0.000000000035 -1338.42274136 9 1.332755921538e+03 -6.759833687464e+03 2.276517313252e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221412 IEndB= 221412 NGot= 402653184 MDV= 402515235 LenX= 402515235 LenY= 402448230 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.722986 -18.740086 -14.068810 -14.009232 -10.026109 -9.999364 -9.991818 -9.981134 -9.950906 -9.943406 -9.936055 -9.936023 -9.932710 -9.932261 -9.923710 -9.921953 -9.920779 -9.918195 -9.916707 -9.909071 -9.897669 -9.890855 -9.202161 -7.028107 -7.014074 -7.013754 -0.969913 -0.897313 -0.860215 -0.822548 -0.790456 -0.784283 -0.776643 -0.723269 -0.707342 -0.692442 -0.686946 -0.655295 -0.619858 -0.603225 -0.573041 -0.559691 -0.542378 -0.531923 -0.528386 -0.511733 -0.489863 -0.481146 -0.468856 -0.442856 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0.443575 0.451595 0.456238 0.465377 0.475801 0.483112 0.494282 0.499889 0.512430 0.517578 0.534116 0.536900 0.543201 0.560023 0.579353 0.582080 0.595935 0.597682 0.606755 0.618866 0.623317 0.647840 0.656435 0.661882 0.678402 0.690969 0.696514 0.703624 0.732705 0.743708 0.758006 0.785261 0.806703 0.810875 0.839012 0.857691 0.871389 0.877091 0.900365 0.908959 0.923924 0.927178 0.932221 0.952283 0.968562 0.974908 0.984461 0.993885 1.001298 1.023253 1.031705 1.042919 1.061911 1.100782 1.107332 1.113464 1.125567 1.134490 1.147978 1.171020 1.175286 1.181804 1.210959 1.242548 1.257035 1.274465 1.278637 1.289451 1.336302 1.357632 1.436319 1.454543 1.481713 1.568416 1.729911 5.883611 5.897619 5.958682 8.843241 22.251026 22.408570 22.429550 22.451502 22.515929 22.539580 22.544815 22.569630 22.587822 22.610639 22.628103 22.645058 22.650662 22.666149 22.674742 22.705510 22.755314 22.765236 31.510415 31.542763 41.563830 217.749843 137.016771 29.116963 22.045509 22.043866 15.957301 15.955528 15.955935 15.953491 15.952605 15.954272 15.957343 15.953519 15.953452 15.954984 15.954327 15.955989 15.955810 15.955536 15.954381 15.957806 15.957971 15.957507 21.397924 20.478848 20.497405 20.497076 2.279463 2.135837 1.952955 1.995721 1.562600 2.096134 1.576560 1.774082 1.659660 1.834830 1.715120 1.695366 1.640322 1.732034 1.611902 1.450569 1.611852 1.333025 1.457109 1.474014 1.547010 1.259220 1.216815 1.328080 1.133036 1.256222 1.318794 1.491839 1.487926 1.587497 1.284576 1.333404 1.217095 1.644047 1.251540 1.411421 1.837073 1.457794 1.283203 1.251059 1.508346 1.526122 1.170507 1.346709 1.626403 1.462914 2.284429 1.327316 1.299670 1.457037 1.187353 1.522816 2.076018 2.174742 1.928653 1.693947 1.779778 1.515187 1.422565 2.525346 1.840315 2.004182 1.949847 1.660662 1.272559 1.323957 1.487131 1.640714 1.544269 1.166028 1.226446 1.346535 1.227291 1.221427 1.262762 1.418281 1.334981 1.332668 1.281586 1.684734 1.761511 1.167901 1.984032 1.297225 1.384587 1.313992 1.538388 1.164850 1.153508 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3.265996 3.224888 3.852501 2.941406 3.927274 5.078480 16.517151 16.577069 16.509268 34.883308 57.410454 57.406160 57.399627 57.424325 57.415105 57.407154 57.405783 57.404912 57.400914 57.403004 57.380423 57.388199 57.388112 57.396030 57.399056 57.393043 57.382196 57.380334 80.071769 80.069049 105.844515 561.986475 1.332755921538D+03 PT11496.700S Fri Jun 2 17:41:20 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl 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 0.023583 -0.200432 -0.239986 0.093250 -0.100473 -0.513005 -0.529105 -0.495553 0.491914 -0.048119 0.202606 -0.128418 -0.386193 -0.339520 0.388006 -0.244745 -0.258152 -0.398506 -0.398141 -0.227927 -0.228851 -0.241761 0.275966 0.243708 0.227121 0.257662 0.243711 0.260130 0.278996 0.267401 0.266550 0.244741 0.251064 0.252108 0.236711 0.236781 0.236878 0.00000 -9.99936 -9.99182 -9.98113 -9.95091 -9.94341 -9.93606 -9.93602 -9.93271 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.72299 -18.74009 -14.06881 -14.00923 -10.02611 -9.99936 -9.99182 -9.98113 -9.95091 -9.94341 -9.93606 -9.93602 -9.93271 -9.93226 -9.92371 -9.92195 -9.92078 -9.91820 -9.91671 -9.90907 -9.89767 -9.89085 -9.20216 -7.02811 -7.01407 -7.01375 -0.96991 -0.89731 -0.86021 -0.82255 -0.79046 -0.78428 -0.77664 -0.72327 -0.70734 -0.69244 -0.68695 -0.65529 -0.61986 -0.60323 -0.57304 -0.55969 -0.54238 -0.53192 -0.52839 -0.51173 -0.48986 -0.48115 -0.46886 -0.44286 -0.44251 -0.43254 -0.42546 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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 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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74384 1.22400 0.97494 1.00966 1.09041 0.93264 1.78607 1.80279 1.79848 0.22868 0.22711 0.22800 0.71019 0.92548 0.86498 0.65203 0.94187 0.89672 1.13252 0.85916 0.97425 0.85780 1.25542 1.08476 1.03798 0.37881 0.27029 0.38435 1.15926 0.83092 0.82451 0.75556 0.97944 0.95525 1.12069 0.15814 0.04121 0.39714 1.15974 0.83024 0.88638 0.76213 0.97333 1.10001 0.86052 0.00663 0.14029 0.28238 1.17425 0.81427 0.73483 0.49805 0.87481 0.89883 0.86937 0.06643 0.14373 0.03909 1.17424 0.81442 0.73191 0.59772 0.85524 0.90924 0.90870 0.12650 0.20270 0.18805 1.17424 0.81440 0.73313 0.60291 0.88645 0.91187 0.87813 0.14745 0.20105 0.13865 1.17432 0.81415 0.73625 0.67183 0.72661 0.99094 0.92301 0.04426 0.23144 0.14893 1.17435 0.81387 0.75806 0.35029 0.90652 0.85390 0.81261 -0.13069 -0.12366 0.15157 1.17447 0.81421 0.78930 0.24183 0.87032 0.84591 0.78399 0.17698 0.12925 0.17617 1.17427 0.81382 0.74445 0.49131 0.88379 0.91981 0.82384 -0.14682 -0.05608 0.18564 1.17444 0.81372 0.77067 0.44224 0.93023 0.89114 0.72934 -0.04404 0.07064 0.23790 1.17443 0.81387 0.73432 0.72225 0.75734 0.93421 0.84995 0.03758 0.06153 0.20738 1.17438 0.81394 0.75472 0.56835 0.93473 0.91035 0.77010 0.19181 0.02902 0.20927 1.17435 0.81383 0.75259 0.45325 0.89137 0.88452 0.82944 -0.12457 -0.05465 0.05751 1.17441 0.81401 0.75752 0.53636 0.90446 0.92572 0.77656 0.06199 0.08526 0.18048 1.17436 0.81414 0.75095 0.53834 0.88909 0.93985 0.79495 0.03710 0.12132 0.21672 1.17439 0.81397 0.75287 0.56128 0.92335 0.86682 0.81932 0.05187 0.21957 0.21023 1.17441 0.81397 0.75637 0.56769 0.93421 0.86386 0.80393 0.06723 0.16769 0.21509 1.17441 0.81414 0.75476 0.52486 0.92043 0.86873 0.81746 0.03897 0.13351 0.18724 1.17441 0.81413 0.75524 0.53154 0.91935 0.87393 0.81249 0.00505 0.15358 0.19081 1.17444 0.81414 0.75768 0.53808 0.94303 0.85437 0.79798 0.14461 0.06735 0.14022 0.51727 0.22389 0.51405 0.24039 0.51258 0.26338 0.50895 0.21941 0.51404 0.25870 0.50658 0.24046 0.51204 0.23271 0.51355 0.20334 0.51084 0.22695 0.51399 0.24220 0.51624 0.21704 0.51069 0.21560 0.51555 0.25239 0.51515 0.25111 0.51536 0.25075 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 Cl 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 -0.037897 -0.235352 -0.222132 -0.001647 -0.113674 -0.508706 -0.488279 -0.461724 0.433166 -0.002431 0.165978 -0.016281 -0.292855 -0.356661 0.322359 -0.216758 -0.276818 -0.393691 -0.364452 -0.234519 -0.230528 -0.231907 0.258847 0.245565 0.224037 0.271643 0.227258 0.252956 0.255256 0.283110 0.262208 0.243815 0.266714 0.273707 0.232062 0.233743 0.233888 0.00000 8.32360345e-01 -2.05037760e+00 2.13148779e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1156 -5.2115 0.5418 5.6506 -116.1316 -138.2603 -134.9569 1.2366 1.3096 1.2985 13.6513 -8.4774 -5.1740 1.2366 1.3096 1.2985 174.6777 -37.8553 32.0660 56.0580 25.9167 14.1721 26.2291 24.2388 21.6353 24.5461 -6978.8784 -2495.5464 -592.5425 -123.6510 -115.1212 -106.6854 -232.4163 -128.8304 -226.5298 -1698.7536 -1394.1318 -535.5904 -35.0394 9.5486 -62.9593 0 -1338.4227414 5.221E-9 1.506E-5 10.1494368,-6.3027173,-3.8467195,0.919388,0.9736351,0.9654073 C01 [X(C18H15Cl1N2O1)] 0.8323603 -2.0503776 0.2131488 @ 0.000037680 0.000022869 0.000007545 0.000031576 0.000004767 0.000006714 -0.000013009 0.000024301 -0.000004653 -0.000003694 0.000011448 -0.000013680 -0.000020078 -0.000032052 -0.000023399 0.000023013 0.000021716 -0.000018798 -0.000014693 -0.000005061 0.000047589 0.000044959 0.000024291 -0.000033077 0.000003682 0.000001718 0.000015975 -0.000021444 -0.000041747 -0.000017051 0.000014670 -0.000009587 -0.000009235 -0.000006310 0.000009010 0.000043568 -0.000019360 0.000002548 -0.000005364 -0.000021661 -0.000004278 -0.000016486 -0.000006259 0.000015005 -0.000007458 0.000007264 -0.000003401 -0.000002673 -0.000013756 0.000008316 -0.000005766 0.000013402 0.000008281 -0.000004887 0.000024075 -0.000002395 -0.000003337 -0.000010489 -0.000002013 0.000003500 -0.000007033 -0.000017859 -0.000007821 -0.000008524 -0.000001407 -0.000000759 -0.000009930 0.000007212 0.000013794 0.000012167 -0.000007730 0.000016546 -0.000001326 -0.000002803 0.000013702 -0.000006205 0.000008275 0.000000222 0.000000280 -0.000003084 -0.000006863 0.000002888 -0.000016453 0.000018306 -0.000005187 -0.000011424 0.000021432 -0.000005808 -0.000006183 -0.000004233 -0.000008180 0.000005107 -0.000005134 -0.000003443 0.000002210 -0.000007975 -0.000001621 0.000006444 -0.000004383 -0.000001474 -0.000006093 0.000000424 -0.000002551 0.000001734 -0.000001286 0.000000184 -0.000006702 -0.000000493 -0.000003806 -0.000004978 -0.000004504 295.6583999999998 AuxInfo=1/0/N:22,20,21,17,18,19,14,16,6,7,8,5,15,11,13,12,9,10,1,4,3,2/E:(2,3)(5,6)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:37ClO1NN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s3s5;s3;s2s3s4;s9;s4s11;s1s9;s11;s12;s13;s14s16;s15;s15;s18;s19;s20s21;s5;s6;s6;s7;s7;s8;s8;s14;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000063236 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C18H15ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 295.6583999999998 0 1 AuxInfo=1/0/N:22,20,21,17,18,19,14,16,6,7,8,5,15,11,13,12,9,10,1,4,3,2/E:(2,3)(5,6)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:37ClO1NN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s3s5;s3;s2s3s4;s9;s4s11;s1s9;s11;s12;s13;s14s16;s15;s15;s18;s19;s20s21;s5;s6;s6;s7;s7;s8;s8;s14;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13655.inp" -scrdir="/scratch/" chk=000063236-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 000063236 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 35 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 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 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 (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| 0.000212 0.000053 0.106384 0.028078 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.269955e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1812.1377264356 258 600 258 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 37 37 37 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 0 295.6583999999998 AuxInfo=1/0/N:22,20,21,17,18,19,14,16,6,7,8,5,15,11,13,12,9,10,1,4,3,2/E:(2,3)(5,6)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:37ClO1NN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s3s5;s3;s2s3s4;s9;s4s11;s1s9;s11;s12;s13;s14s16;s15;s15;s18;s19;s20s21;s5;s6;s6;s7;s7;s8;s8;s14;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.575041 0.000000 3.376734 2.355225 0.000000 5.621101 2.327764 2.447873 0.000000 3.379620 3.433432 2.524633 4.636219 0.000000 4.553765 4.093324 3.875437 5.793671 1.538465 0.000000 4.875414 3.304591 3.359208 4.842440 1.537216 1.535865 0.000000 3.106597 2.703051 1.503087 3.764650 1.522625 2.629303 2.654006 0.000000 2.913127 3.618961 1.404027 2.858049 3.280450 4.793498 4.254656 2.574588 0.000000 4.829961 1.261848 1.453577 1.401575 3.368887 4.443682 3.624350 2.472879 2.488077 0.000000 4.191485 4.079296 2.445665 2.448742 4.525876 6.017973 5.221964 3.866547 1.454050 2.830590 0.000000 5.381165 3.525234 2.789463 1.332319 5.083803 6.434293 5.490084 4.283080 2.493931 2.378853 1.466000 0.000000 1.838157 4.882288 2.544970 4.289535 3.553814 5.042473 4.790721 3.130136 1.437934 3.852678 2.441573 3.772570 0.000000 4.633443 5.467218 3.750534 3.729530 5.528515 7.053066 6.255219 5.058102 2.504560 4.233096 1.421683 2.520255 2.810917 0.000000 6.696078 4.715232 4.272387 2.391697 6.565900 7.898087 6.884225 5.761778 3.876193 3.711054 2.594673 1.493998 5.006796 3.029736 0.000000 2.711152 6.074800 3.804226 5.109177 4.771418 6.247766 5.905586 4.514271 2.485748 4.958647 2.810732 4.273361 1.403593 2.418790 5.223215 0.000000 4.066248 6.329967 4.290163 4.900368 5.633809 7.153573 6.548423 5.330185 2.897814 5.125241 2.456265 3.802483 2.453890 1.399238 4.415399 1.413879 0.000000 7.034000 5.925809 5.143870 3.616539 7.514871 8.925400 8.023999 6.627641 4.482484 4.842361 3.153155 2.555958 5.343282 3.106481 1.422100 5.291604 4.332709 0.000000 7.878216 4.954020 5.124992 2.850699 7.252563 8.449066 7.290071 6.545379 4.981482 4.224676 3.789485 2.504643 6.214254 4.256232 1.421145 6.488417 5.654107 2.450020 0.000000 8.423270 7.077839 6.513180 4.767519 8.881780 10.268816 9.309486 7.997897 5.890253 6.083283 4.537994 3.842453 6.727897 4.343159 2.458350 6.573849 5.500821 1.411611 2.824811 0.000000 9.137008 6.290206 6.498135 4.218840 8.659101 9.856550 8.682966 7.930142 6.275699 5.606063 4.997238 3.807701 7.434337 5.220492 2.457432 7.564236 6.584178 2.826598 1.409380 2.447017 0.000000 9.381992 7.240621 7.098105 5.015565 9.392732 10.691084 9.604816 8.576011 6.662707 6.409383 5.304478 4.334557 7.659279 5.259484 2.842097 7.604825 6.521941 2.450051 2.448466 1.414229 1.415414 0.000000 2.820215 4.308183 2.921296 5.103504 1.095088 2.242658 2.250313 2.219241 3.202947 3.995197 4.451897 5.285247 3.076993 5.212857 6.742027 4.116556 5.075314 7.575978 7.538606 8.957249 8.922053 9.560305 0.000000 4.820472 5.165869 4.766349 6.772386 2.268007 1.093535 2.274649 3.526245 5.508569 5.453025 6.760876 7.314753 5.524532 7.666943 8.782373 6.614464 7.602740 9.771350 9.367182 11.129087 10.773892 11.586888 2.528235 0.000000 5.049359 4.011037 4.158209 5.966684 2.266990 1.094885 2.260216 2.799430 5.262000 4.571115 6.494870 6.759776 5.621949 7.646243 8.205982 6.921054 7.834952 9.242014 8.716741 10.567194 10.111672 10.964229 3.140965 1.837951 0.000000 5.512106 2.522204 3.315878 4.325770 2.255823 2.260452 1.092722 2.824585 4.412157 3.138009 5.214407 5.184494 5.229462 6.377425 6.505010 6.389148 6.887494 7.737183 6.751612 8.960022 8.123765 9.134518 3.140631 3.160170 2.547606 0.000000 5.322667 4.112920 4.057928 5.377232 2.264603 2.267074 1.094073 3.558841 4.708996 4.320190 5.541647 5.885236 5.135303 6.400910 7.211922 6.063932 6.624699 8.359523 7.560687 9.611806 8.922098 9.864408 2.536138 2.578634 3.152103 1.845561 0.000000 4.122112 2.169786 2.079083 3.793167 2.154155 2.716751 2.784331 1.101623 3.398162 2.425430 4.516894 4.606465 4.152595 5.826312 6.019138 5.538319 6.261330 6.976591 6.640045 8.287154 8.008123 8.748040 3.104728 3.749766 2.489748 2.599741 3.834608 0.000000 2.452342 3.638250 2.132656 4.466415 2.178308 3.137074 3.551216 1.098460 2.827549 3.302206 4.223993 4.821506 2.979786 5.295872 6.265136 4.362282 5.367974 6.943048 7.198249 8.330137 8.544482 9.049966 2.558038 3.850631 3.214223 3.850844 4.415137 1.788665 0.000000 5.724984 6.024998 4.601334 4.033866 6.456954 7.957342 7.037602 5.988811 3.480992 4.818598 2.168469 2.728993 3.903441 1.092674 2.675934 3.416843 2.166789 2.549620 3.776066 3.576685 4.524529 4.445124 6.185276 8.597060 8.543530 7.065685 7.125642 6.673646 6.298210 0.000000 2.740365 6.999767 4.686851 6.176678 5.286897 6.666149 6.499340 5.162528 3.461455 5.937043 3.903779 5.364733 2.152579 3.415142 6.287691 1.094022 2.181369 6.262731 7.564052 7.497716 8.607643 8.582168 4.491108 6.880626 7.371773 7.106780 6.606889 6.227949 4.854616 4.330296 0.000000 4.883650 7.386168 5.379429 5.868492 6.612491 8.110302 7.495999 6.393968 3.989948 6.180836 3.453359 4.694867 3.440089 2.177626 5.075020 2.178358 1.093359 4.792634 6.262544 5.777226 7.035211 6.826524 5.969678 8.486611 8.838946 7.874523 7.478534 7.343028 6.401709 2.518412 2.515231 0.000000 6.381635 6.134216 4.967326 3.939785 7.330707 8.792790 8.037032 6.394598 4.124276 4.963243 2.919958 2.788930 4.759145 2.706103 2.186453 4.605929 3.715923 1.095136 3.444988 2.171986 3.920965 3.438467 7.301151 9.591382 9.122687 7.867543 8.407886 6.849812 6.547897 2.365599 5.503588 4.161593 0.000000 7.911934 4.321974 4.904006 2.568648 6.815093 7.884988 6.651733 6.215099 5.008337 3.807309 4.014953 2.676183 6.334399 4.697986 2.167134 6.769010 6.071883 3.433540 1.094278 3.918554 2.185611 3.446965 7.199397 8.817047 8.128136 6.018716 6.905142 6.204318 6.993859 4.374289 7.857588 6.765709 4.338944 0.000000 8.869240 8.012226 7.274718 5.712041 9.661506 11.086026 10.195644 8.738815 6.542640 6.975352 5.226638 4.725842 7.221202 4.849231 3.448351 6.928551 5.829594 2.173729 3.920070 1.095486 3.440999 2.180053 9.675459 11.921784 11.388175 9.899265 10.506491 9.076228 8.966217 4.075364 7.758963 5.961681 2.494894 5.013557 0.000000 10.046578 6.748653 7.252602 4.888537 9.295718 10.400797 9.160664 8.630735 7.151017 6.227549 5.923096 4.676233 8.360880 6.194728 3.447431 8.534262 7.561729 3.921932 2.172391 3.440692 1.095342 2.180828 9.616430 11.327285 10.630419 8.522056 9.361439 8.623551 9.320498 5.494714 9.586492 8.005424 5.016198 2.518621 4.347969 0.000000 10.439414 8.269893 8.190699 6.080173 10.484696 11.774186 10.670501 9.665588 7.747614 7.478560 6.379642 5.430105 8.713507 6.252324 3.937771 8.597318 7.464441 3.442556 3.441334 2.180643 2.182382 1.095677 10.649903 12.672486 12.038334 10.178909 10.912168 9.817794 10.132411 5.377569 9.544975 7.676761 4.341864 4.355165 2.512819 2.514643 0.000000 C18H15ClN2O 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 0 295.6583999999998 AuxInfo=1/0/N:22,20,21,17,18,19,14,16,6,7,8,5,15,11,13,12,9,10,1,4,3,2/E:(2,3)(5,6)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,22.1/rA:37ClO1NN2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s3s5;s3;s2s3s4;s9;s4s11;s1s9;s11;s12;s13;s14s16;s15;s15;s18;s19;s20s21;s5;s6;s6;s7;s7;s8;s8;s14;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4584072 0.1684890 0.1313258 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= 13861 NPrTT= 70631 LenC2= 12025 LenP2D= 38262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.12D-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= 247 247 247 247 247 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1338.01519364391 -1337.13660604502 0.878587598892 -1337.92173645553 -0.785130410519 -1338.13005848566 -0.208322030124 -1338.39955516356 -0.269496677899 -1338.41192608587 -0.012370922308 -1338.42093472331 -0.009008637439 -1338.42248302026 -0.001548296952 -1338.42262082027 -0.000137800011 -1338.42267925724 -0.000058436967 -1338.42269770075 -0.000018443516 -1338.42275640652 -0.000058705773 -1338.42276161994 -0.000005213415 -1338.42275902660 0.000002593341 -1338.42276257064 -0.000003544043 -1338.42276268939 -0.000000118750 -1338.42276269761 -0.000000008217 -1338.42276269794 -0.000000000330 -1338.42276269804 -0.000000000100 -1338.42276269803 0.000000000003 -1338.42276270 20 1.332755780316e+03 -6.759833440657e+03 2.276517171207e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221836 IEndB= 221836 NGot= 402653184 MDV= 402514811 LenX= 402514811 LenY= 402447806 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652552 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= 114 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= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 7.45D+02 1.18D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 2.57D+02 3.08D+00. 111 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 9.78D-01 9.21D-02. 111 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 5.77D-04 1.45D-03. 87 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 1.62D-07 2.51D-05. 13 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 2.28D-11 3.40D-07. 3 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 3.68D-15 3.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 547 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.950 -0.754 245.097 -15.567 5.928 121.742 567.031 -15.797 576.548 -56.341 30.676 217.498 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5150.800S Fri Jun 2 18:02:59 2017 -100.72299 -18.74008 -14.06882 -14.00923 -10.02611 -9.99937 -9.99183 -9.98113 -9.95091 -9.94341 -9.93606 -9.93603 -9.93271 -9.93227 -9.92371 -9.92195 -9.92077 -9.91819 -9.91670 -9.90908 -9.89767 -9.89087 -9.20217 -7.02811 -7.01408 -7.01376 -0.96991 -0.89731 -0.86021 -0.82255 -0.79045 -0.78428 -0.77664 -0.72327 -0.70734 -0.69244 -0.68694 -0.65530 -0.61986 -0.60323 -0.57304 -0.55969 -0.54238 -0.53193 -0.52839 -0.51174 -0.48986 -0.48114 -0.46886 -0.44286 -0.44251 -0.43254 -0.42546 -0.41815 -0.41419 -0.40961 -0.39607 -0.39006 -0.38477 -0.37295 -0.36838 -0.36346 -0.35463 -0.34858 -0.34247 -0.32690 -0.32001 -0.31887 -0.31411 -0.31360 -0.29369 -0.29151 -0.28267 -0.25492 -0.24966 -0.24548 -0.23956 -0.23454 -0.22278 -0.21654 -0.20779 -0.11427 -0.07036 -0.06480 -0.04941 -0.04217 -0.02635 0.01812 0.06871 0.07586 0.08784 0.08992 0.09191 0.09677 0.10332 0.10799 0.11033 0.11547 0.11941 0.12670 0.13035 0.13348 0.13657 0.14334 0.15265 0.15561 0.16918 0.17863 0.18767 0.19461 0.19991 0.20075 0.20261 0.21079 0.21396 0.21940 0.22834 0.23940 0.24779 0.25158 0.25954 0.26431 0.26797 0.26914 0.27769 0.27929 0.28664 0.28829 0.30068 0.30381 0.30838 0.31765 0.32173 0.32291 0.32908 0.33345 0.33926 0.34221 0.34553 0.34909 0.35446 0.36103 0.36586 0.36889 0.37749 0.38053 0.38649 0.38856 0.39798 0.39986 0.40132 0.40985 0.41221 0.41280 0.42342 0.42709 0.43565 0.44359 0.45159 0.45622 0.46534 0.47575 0.48314 0.49429 0.49989 0.51242 0.51761 0.53411 0.53691 0.54322 0.55999 0.57936 0.58208 0.59594 0.59769 0.60676 0.61887 0.62334 0.64783 0.65642 0.66189 0.67838 0.69097 0.69653 0.70363 0.73271 0.74368 0.75798 0.78525 0.80669 0.81087 0.83901 0.85772 0.87140 0.87708 0.90037 0.90897 0.92392 0.92719 0.93221 0.95229 0.96855 0.97494 0.98447 0.99388 1.00130 1.02324 1.03173 1.04294 1.06198 1.10081 1.10732 1.11349 1.12560 1.13455 1.14799 1.17102 1.17530 1.18183 1.21098 1.24256 1.25705 1.27448 1.27865 1.28946 1.33632 1.35767 1.43632 1.45459 1.48173 1.56843 1.72992 5.88360 5.89762 5.95868 8.84324 22.25102 22.40857 22.42955 22.45150 22.51593 22.53958 22.54482 22.56963 22.58782 22.61064 22.62809 22.64505 22.65066 22.66615 22.67474 22.70551 22.75531 22.76524 31.51041 31.54276 41.56383 217.74984 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 Cl 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 -0.037791 -0.235339 -0.222142 -0.001692 -0.113602 -0.508507 -0.488496 -0.461820 0.433317 -0.002453 0.165674 -0.016164 -0.293026 -0.356552 0.322293 -0.216644 -0.276841 -0.393765 -0.364411 -0.234444 -0.230555 -0.231905 0.258803 0.245540 0.223985 0.271709 0.227285 0.252971 0.255299 0.283120 0.262194 0.243843 0.266761 0.273683 0.232037 0.233750 0.233883 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O N N C C C C C C C C C C C C C C C C C C -0.037791 -0.235339 -0.222142 -0.001692 0.145201 -0.038983 0.010498 0.046450 0.433317 -0.002453 0.165674 -0.016164 -0.293026 -0.073433 0.322293 0.045550 -0.032997 -0.127003 -0.090728 -0.002408 0.003196 0.001978 0.00000 -6.89941126e-01 2.02028971e+00 6.19766499e-01 3.28949980e+02 -7.53546674e-01 2.45096561e+02 -1.55668593e+01 5.92847944e+00 1.21742308e+02 -3.9615 -3.3938 0.0002 0.0007 0.0014 7.6262 24.3542 29.8093 54.6565 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.2456 29.7994 54.6219 62.2999 81.0724 95.6728 108.6668 128.4334 186.7650 208.0025 227.4800 242.5141 247.0487 256.4942 291.6477 322.0382 363.3119 385.6375 407.1524 422.4529 459.6816 469.4490 483.1112 502.2742 518.2044 553.6412 613.8778 616.5591 644.2812 668.5475 686.1840 702.7613 717.0866 731.0666 751.8064 770.2655 775.8409 785.0952 794.3370 804.6528 828.0718 858.8373 864.5946 913.6236 921.7467 938.2669 943.0900 949.0915 975.0931 988.4889 990.0670 1001.4183 1002.5816 1020.1932 1028.8629 1044.0211 1063.0747 1074.8121 1086.3806 1099.4526 1104.3031 1140.4289 1168.9422 1174.9338 1177.3450 1184.4496 1193.2260 1219.1479 1235.5070 1280.8787 1309.8498 1316.2101 1328.2695 1344.3869 1375.9923 1380.7705 1392.9452 1410.6038 1433.8960 1441.7166 1446.1131 1464.0206 1470.1078 1482.4819 1518.7919 1558.7067 1584.1211 1591.5184 1605.4319 1612.4009 3056.2297 3093.3701 3104.6846 3119.3690 3128.4711 3133.6084 3138.2204 3149.9489 3154.2352 3161.4100 3168.0813 3172.5662 3183.4947 3193.7826 3216.7035 5.4638 6.3393 2.9643 4.0892 4.6085 5.1430 6.2352 4.9995 6.2601 8.7711 7.6340 5.6560 4.0421 4.6228 4.0912 4.9620 5.7607 5.7158 2.9004 4.0822 4.4393 7.3165 2.6288 6.7925 5.4820 4.1926 6.2790 6.0478 5.6836 6.4989 6.2279 1.8055 5.9773 5.2004 3.0148 1.4187 2.0526 2.7026 1.6513 2.5955 1.5552 1.2625 2.0770 3.6029 1.4198 1.5593 2.3105 4.4147 1.3578 2.4770 1.9788 1.9615 1.8558 3.0482 2.1923 1.3667 5.2623 1.2851 1.7504 1.8803 1.1690 2.1730 1.4196 1.0570 1.9199 1.6977 1.1502 1.7251 1.8236 2.1752 1.5987 1.6901 2.0343 1.6150 5.3418 7.7940 2.0630 2.3233 2.2791 1.0912 2.4959 1.2060 1.2852 2.3998 6.8606 7.5626 6.0863 8.4822 6.7498 6.6758 1.0625 1.0528 1.0609 1.0939 1.0851 1.0962 1.0885 1.0932 1.0871 1.0967 1.0922 1.0998 1.0999 1.1167 1.1151 0.0019 0.0033 0.0052 0.0094 0.0178 0.0277 0.0434 0.0486 0.1287 0.2236 0.2327 0.1960 0.1454 0.1792 0.2050 0.3032 0.4480 0.5008 0.2833 0.4292 0.5527 0.9500 0.3615 1.0096 0.8673 0.7572 1.3941 1.3545 1.3900 1.7114 1.7277 0.5254 1.8109 1.6376 1.0040 0.4959 0.7279 0.9815 0.6139 0.9901 0.6283 0.5487 0.9148 1.7719 0.7107 0.8088 1.2108 2.3430 0.7607 1.4260 1.1428 1.1590 1.0991 1.8692 1.3673 0.8777 3.5039 0.8747 1.2171 1.3392 0.8399 1.6652 1.1429 0.8597 1.5679 1.4033 0.9649 1.5107 1.6401 2.1026 1.6160 1.7251 2.1147 1.7197 5.9590 8.7549 2.3584 2.7237 2.7609 1.3363 3.0753 1.5230 1.6365 3.1075 9.3242 10.8255 8.9986 12.6585 10.2500 10.2259 5.8471 5.9356 6.0251 6.2716 6.2572 6.3420 6.3161 6.3909 6.3725 6.4582 6.4587 6.5219 6.5677 6.7112 6.7983 2.3891 0.0304 0.7189 0.2765 0.4974 0.6870 0.6369 2.9190 0.6500 1.1969 0.3144 0.3708 1.5373 0.2467 0.5647 1.4968 5.8673 1.0967 1.1675 0.4522 1.2530 5.7313 9.5540 6.2038 3.2133 1.4653 1.3818 8.5097 3.3967 2.9184 9.8269 55.5367 3.8818 38.6748 68.0070 6.5008 22.8810 0.6508 24.9736 19.3986 14.5024 8.6015 14.9368 10.9223 0.1742 1.7363 20.3572 5.7217 1.3675 6.5333 0.6386 10.2385 12.3331 51.9518 4.4276 31.4681 77.7863 18.1036 5.8520 23.3163 0.6030 28.6560 2.8789 0.0433 0.4446 2.6176 13.2826 4.3413 8.2616 26.9662 88.4262 26.7304 156.3671 2.7884 16.3230 2.0579 29.3805 17.4543 20.4626 9.6047 24.0506 34.4905 53.3997 1.7904 211.7361 48.1879 2.8316 456.6836 19.3318 30.0951 15.3176 22.1802 13.9588 10.4958 0.8524 2.6500 5.9902 25.3596 3.0143 17.5072 0.6515 17.4410 8.1997 7.0336 12.9979 17 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 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