Gaussian 09 GINC-KIMIK2034 CBGUSER 000050526 EM64L-G09RevD.01 16-May-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 369.7185999999997 0 1 AuxInfo=1/0/N:28,27,22,20,21,16,17,23,24,18,19,11,12,14,15,26,8,9,25,10,7,13,6,1,5,4,3,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2/rA:50ClONNN2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4s5;s3;s5;s8;s4;s7;s7;s2;s11s13;s12s13;s9;s9;s10;s10;s16;s17;s20s21;s18;s19;s1s23s24;s2;s26;s27;s8;s8;s3;s4;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;s22;s26;s26;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8780.inp" -scrdir="/scratch/" chk=000050526.chk nprocshared=4 mem=7GB #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 000050526 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 35 16 14 14 14 12 12 12 12 12 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 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 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 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 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 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 2 3 3 3 4 4 4 5 5 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 26 26 26 27 27 28 28 25 13 26 6 7 31 6 10 32 6 8 11 12 9 29 30 16 17 18 19 14 33 15 34 14 15 35 36 20 37 21 38 23 39 24 40 22 41 22 42 45 25 43 25 44 27 46 47 28 48 49 50 1.7209 1.3608 1.4269 1.3946 1.4141 1.0165 1.3908 1.4115 1.0152 1.2986 1.4682 1.393 1.3928 1.4915 1.0981 1.0976 1.395 1.395 1.3942 1.3944 1.3948 1.083 1.3949 1.0869 1.395 1.395 1.0867 1.0859 1.3949 1.0868 1.3949 1.0868 1.3949 1.087 1.3949 1.0864 1.3949 1.0861 1.3947 1.0861 1.0861 1.395 1.087 1.395 1.0869 1.4927 1.096 1.0979 1.3376 1.0869 1.0843 1.0846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A80 A81 A82 A83 13 6 6 7 6 6 10 6 3 3 4 3 3 11 5 5 5 9 9 29 8 8 16 4 4 18 7 7 14 7 7 15 2 2 14 11 11 13 12 12 13 9 9 20 9 9 21 10 10 23 10 10 24 16 16 22 17 17 22 20 20 21 18 18 25 19 19 25 1 1 23 2 2 2 27 27 46 26 26 28 27 27 49 2 3 3 3 4 4 4 5 6 6 6 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 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 26 7 31 31 10 32 32 8 4 5 5 11 12 12 9 29 30 29 30 30 16 17 17 18 19 19 14 33 33 15 34 34 14 15 15 13 35 35 13 36 36 20 37 37 21 38 38 23 39 39 24 40 40 22 41 41 22 42 42 21 45 45 25 43 43 25 44 44 23 24 24 27 46 47 46 47 47 28 48 48 49 50 50 117.0734 129.7225 116.8937 113.3748 129.1341 118.6704 111.6661 117.9656 113.8892 124.6071 121.3142 119.8533 119.8785 120.2682 112.2738 110.2073 110.7774 109.2418 107.1508 107.0046 120.0025 120.0006 119.997 119.9731 119.9472 120.0798 119.874 123.3729 116.7096 119.8677 120.834 119.2972 119.9895 120.0206 119.9898 119.9951 119.724 120.2791 120.0053 117.6251 122.3464 119.991 120.7593 119.2495 120.0023 120.7005 119.297 119.9637 120.6983 119.338 119.9655 121.6671 118.3526 120.0031 120.0065 119.9903 120.002 120.0016 119.9963 120.0045 119.993 120.0024 120.0003 119.201 120.7988 119.9946 119.2131 120.7916 120.0044 119.9994 119.9962 108.7493 109.0756 111.6543 108.9535 109.2496 109.1173 123.959 117.3855 118.6549 121.6568 120.3859 117.9572 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 13 13 13 7 7 31 31 6 6 31 31 10 10 32 32 6 6 32 32 8 8 6 6 6 3 3 12 12 3 3 11 11 5 5 29 29 30 30 8 8 17 17 8 8 16 16 4 4 19 19 4 4 18 18 7 7 33 33 7 7 34 34 2 2 15 15 2 2 14 14 9 9 37 37 9 9 38 38 10 10 39 39 10 10 40 40 16 16 41 41 17 17 42 42 18 18 43 43 19 19 44 44 2 2 46 46 47 47 26 26 48 48 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 26 26 27 27 27 27 13 13 26 26 26 6 6 6 6 7 7 7 7 6 6 6 6 10 10 10 10 6 6 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 27 27 27 27 27 27 28 28 28 28 14 15 27 46 47 4 5 4 5 11 12 11 12 3 5 3 5 18 19 18 19 3 4 9 29 30 14 33 14 33 15 34 15 34 16 17 16 17 16 17 20 37 20 37 21 38 21 38 23 39 23 39 24 40 24 40 13 35 13 35 13 36 13 36 11 35 11 35 12 36 12 36 22 41 22 41 22 42 22 42 25 43 25 43 25 44 25 44 21 45 21 45 20 45 20 45 1 24 1 24 1 23 1 23 28 48 28 48 28 48 49 50 49 50 150.0644 -29.9995 -152.3388 88.9555 -31.7175 -164.6354 20.328 14.189 -160.8475 9.3104 -170.7474 -169.5475 10.3947 38.8593 -145.9221 -150.2443 24.9743 -153.9579 26.0878 34.6328 -145.3215 -179.994 5.319 -177.0653 60.9126 -57.3139 179.9474 2.4274 0.0054 -177.5146 -179.9454 0.4457 -0.0035 -179.6123 90.0057 -89.979 -147.4244 32.5908 -31.8368 148.1784 -179.983 -0.1553 0.0018 179.8294 179.9901 0.1404 0.0054 -179.8443 -179.9541 0.0922 0.0 -179.9536 179.9567 1.3784 0.0025 -178.5758 0.005 -179.4976 177.6867 -1.8159 -0.0089 -178.2994 179.606 1.3154 179.9187 -0.5815 -0.0174 179.4824 -179.9167 -1.7095 0.0193 178.2265 -0.0072 179.9499 -179.8374 0.1197 -0.0072 -179.9544 179.8446 -0.1026 -0.0042 -179.9984 179.95 -0.0441 -0.0008 -179.7023 178.6242 -1.0774 0.0054 179.9841 -179.9517 0.027 0.0018 -179.977 179.949 -0.0297 179.9725 0.0058 -0.0334 179.9999 -179.97 -0.0033 -0.2732 179.6934 120.1412 -60.1231 -121.0763 58.6594 -1.9519 177.7838 -0.1651 179.8757 -179.8977 0.1431 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 300 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 50 50 50 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= 23436 NPrTT= 118994 LenC2= 17878 LenP2D= 53358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 4.58D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00259 0.00401 0.00625 0.00738 0.01093 0.01339 0.01635 0.01735 0.01759 0.01850 0.01907 0.01951 0.02006 0.02061 0.02144 0.02153 0.02155 0.02156 0.02156 0.02157 0.02157 0.02158 0.02159 0.02159 0.02163 0.02164 0.02165 0.02166 0.02169 0.02171 0.02180 0.02187 0.02228 0.02295 0.02315 0.02353 0.02510 0.02593 0.02917 0.02942 0.03695 0.03771 0.06571 0.06747 0.07242 0.07741 0.11217 0.11705 0.13903 0.14146 0.14964 0.15370 0.15808 0.15949 0.15994 0.15997 0.15999 0.16000 0.16002 0.16003 0.16004 0.16013 0.16022 0.16039 0.16043 0.16060 0.16117 0.16288 0.21460 0.21839 0.21980 0.22005 0.22079 0.22118 0.22526 0.22857 0.22953 0.23290 0.23512 0.23911 0.24072 0.24175 0.24683 0.24764 0.25162 0.25381 0.27575 0.30065 0.31574 0.32824 0.33199 0.33869 0.33886 0.33997 0.34072 0.34449 0.35141 0.35159 0.35163 0.35171 0.35182 0.35202 0.35227 0.35265 0.35271 0.35292 0.35324 0.35366 0.35419 0.35470 0.35571 0.35910 0.36068 0.38035 0.39845 0.41312 0.42221 0.42359 0.42495 0.42565 0.42803 0.43683 0.44434 0.44913 0.45152 0.45591 0.46004 0.46393 0.46482 0.46516 0.46531 0.46594 0.46707 0.46738 0.46880 0.47759 0.48911 0.51216 0.53886 0.55291 0.58514 0.62512 0.88793 RFO step: Lambda=-5.69599868D-08. 1 2 0.00128733 0.00000091 0.00000049 0.00000012 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 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 A80 A81 A82 A83 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 3.44714 2.66172 2.79110 2.63990 2.68680 1.93109 2.70185 2.68050 1.92966 2.47703 2.78705 2.68915 2.68146 2.88774 2.10467 2.11464 2.67446 2.67835 2.68956 2.69187 2.65632 2.06198 2.66627 2.07520 2.67593 2.67735 2.06830 2.06697 2.67141 2.06765 2.67004 2.07542 2.66387 2.07216 2.66641 2.06658 2.67236 2.07154 2.67319 2.07135 2.07103 2.66146 2.06690 2.66058 2.06729 2.84484 2.10234 2.09592 2.56057 2.07537 2.07343 2.06966 2.04476 2.26246 2.01071 2.01002 2.24964 2.00450 2.02890 2.08109 1.97305 2.14508 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-0.00027 -0.00013 0.00004 -0.00009 0.00004 -0.00004 0.00002 -0.00006 -0.00004 -0.00005 -0.00002 -0.00003 0.00015 0.00030 0.00005 0.00020 0.00001 0.00016 0.00018 0.00033 0.00003 0.00018 -0.00022 -0.00026 -0.00007 -0.00011 -0.00013 -0.00011 -0.00015 -0.00013 0.00004 0.00014 0.00007 0.00017 0.00001 -0.00005 0.00010 0.00003 -0.00002 -0.00004 0.00000 -0.00003 -0.00007 0.00000 -0.00005 0.00001 0.00007 0.00010 0.00005 0.00008 0.00002 0.00006 -0.00014 -0.00010 0.00006 -0.00005 0.00009 -0.00002 0.00012 0.00002 0.00010 0.00000 0.00005 0.00003 -0.00005 -0.00007 -0.00003 0.00000 -0.00007 -0.00003 -0.00001 -0.00004 0.00010 0.00007 -0.00006 0.00000 0.00004 0.00009 -0.00002 -0.00008 -0.00001 -0.00007 -0.00149 -0.00136 -0.00149 -0.00136 -0.00143 -0.00130 0.00017 0.00015 0.00003 0.00001 0.00014 0.00008 0.00003 0.00000 0.00003 0.00000 0.00005 -0.00005 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00005 -0.00003 0.00003 -0.00004 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00006 0.00001 0.00005 0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 0.00000 -0.00005 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00010 0.00000 -0.00009 0.00029 -0.00001 -0.00004 0.00006 -0.00005 0.00001 0.00003 -0.00006 -0.00011 0.00022 -0.00005 -0.00002 0.00002 0.00015 -0.00015 0.00001 -0.00006 0.00006 0.00000 -0.00001 0.00004 -0.00003 -0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00004 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00012 0.00012 0.00000 0.00012 -0.00011 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00007 -0.00007 -0.00001 -0.00009 0.00010 0.00001 -0.00010 0.00009 -0.00003 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00004 -0.00001 0.00002 -0.00004 -0.00005 0.00001 0.00006 -0.00001 0.00004 -0.00003 -0.00001 0.00001 0.00000 -0.00043 -0.00047 0.00048 0.00053 0.00047 0.00087 0.00050 0.00055 0.00018 -0.00079 -0.00071 -0.00048 -0.00040 -0.00041 -0.00004 0.00044 0.00081 -0.00010 -0.00004 -0.00096 -0.00089 0.00034 -0.00007 -0.00042 -0.00023 -0.00034 0.00012 0.00009 0.00004 0.00001 -0.00011 -0.00017 -0.00004 -0.00010 0.00024 0.00044 0.00003 0.00022 0.00002 0.00021 0.00024 0.00045 0.00005 0.00026 -0.00030 -0.00036 -0.00011 -0.00017 -0.00010 -0.00009 -0.00017 -0.00015 0.00001 0.00010 0.00008 0.00017 0.00003 -0.00009 0.00006 -0.00006 -0.00004 -0.00004 0.00002 0.00002 -0.00015 -0.00002 -0.00011 0.00001 0.00015 0.00016 0.00011 0.00011 0.00003 0.00003 -0.00019 -0.00019 0.00008 -0.00004 0.00015 0.00003 0.00012 0.00002 0.00011 0.00001 0.00004 0.00001 -0.00004 -0.00008 -0.00005 -0.00003 -0.00005 -0.00003 0.00000 -0.00002 0.00012 0.00010 -0.00009 0.00000 0.00001 0.00010 0.00000 -0.00009 0.00004 -0.00005 -0.00137 -0.00127 -0.00137 -0.00127 -0.00132 -0.00122 0.00015 0.00012 0.00004 0.00001 3.44728 2.66181 2.79113 2.63991 2.68684 1.93109 2.70189 2.68045 1.92967 2.47704 2.78707 2.68913 2.68144 2.88773 2.10462 2.11461 2.67448 2.67831 2.68957 2.69190 2.65634 2.06198 2.66628 2.07519 2.67591 2.67733 2.06830 2.06696 2.67134 2.06766 2.67009 2.07543 2.66387 2.07216 2.66641 2.06658 2.67241 2.07154 2.67314 2.07134 2.07103 2.66143 2.06689 2.66055 2.06728 2.84483 2.10233 2.09591 2.56056 2.07537 2.07343 2.06966 2.04476 2.26247 2.01069 2.01002 2.24974 2.00450 2.02881 2.08137 1.97304 2.14504 2.16419 2.16077 2.04711 2.07522 1.94888 1.95078 1.93609 1.90551 1.86812 1.85002 2.11603 2.08962 2.07687 2.07155 2.13685 2.07412 2.09208 2.07342 2.11765 2.11556 2.09104 2.07658 2.01825 2.17917 2.08577 2.11203 2.10302 2.06811 2.08565 2.07611 2.12140 2.10180 2.06571 2.11567 2.10649 2.08970 2.08698 2.11014 2.09136 2.08165 2.10048 2.09977 2.08259 2.10048 2.08954 2.09316 2.09534 2.09228 2.09555 2.08539 2.09987 2.09791 2.07861 2.10132 2.10318 2.08683 2.09506 2.10111 2.08286 2.08435 2.11597 1.87298 1.89785 1.92633 1.92914 1.94125 1.89598 2.16579 2.01181 2.10534 2.12566 2.12003 2.03750 -3.10510 0.03688 3.06502 0.97791 -1.10021 -2.90952 0.27640 0.23081 -2.86646 -0.02523 3.10216 3.11763 -0.03816 0.56285 -2.62364 -2.59752 0.49918 -2.76755 0.41370 0.39304 -2.70889 -3.05694 0.13385 3.02421 0.88387 -1.17677 3.11595 -0.03430 -0.01123 3.12171 -3.12414 0.01271 0.00398 3.14083 0.37578 -2.80531 2.54179 -0.63930 -1.74621 1.35588 3.09995 -0.04638 -0.00242 3.13443 -3.10017 0.04798 0.00281 -3.13222 -3.10374 0.04606 -0.00036 -3.13375 3.11824 0.00506 0.01636 -3.09682 0.01172 -3.13752 -3.12099 0.01295 0.00296 3.13709 -3.13393 0.00020 3.13725 0.00317 -0.00470 -3.13879 3.13854 0.00460 -0.00266 -3.13660 0.00037 3.14108 -3.13635 0.00437 -0.00113 -3.13628 3.13391 -0.00124 -0.01565 3.13920 3.11778 -0.01056 -0.01610 -3.13708 3.09736 -0.02363 0.00134 3.13895 -3.13938 -0.00176 -0.00095 -3.13857 3.13418 -0.00344 -3.13006 0.01609 -0.00173 -3.13877 -3.13734 -0.00031 -0.01643 3.12061 2.28375 -0.88179 -1.93245 1.18519 0.17519 -2.99036 -0.04347 3.09960 3.12330 -0.01682 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000011 0.007146 0.001287 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.078556e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 2 3 3 3 4 4 4 5 5 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 26 26 26 27 27 28 28 25 13 26 6 7 31 6 10 32 6 8 11 12 9 29 30 16 17 18 19 14 33 15 34 14 15 35 36 20 37 21 38 23 39 24 40 22 41 22 42 45 25 43 25 44 27 46 47 28 48 49 50 1.8241 1.4085 1.477 1.397 1.4218 1.0219 1.4298 1.4185 1.0211 1.3108 1.4748 1.423 1.419 1.5281 1.1137 1.119 1.4153 1.4173 1.4233 1.4245 1.4057 1.0912 1.4109 1.0981 1.416 1.4168 1.0945 1.0938 1.4136 1.0942 1.4129 1.0983 1.4097 1.0965 1.411 1.0936 1.4142 1.0962 1.4146 1.0961 1.0959 1.4084 1.0938 1.4079 1.094 1.5054 1.1125 1.1091 1.355 1.0982 1.0972 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A80 A81 A82 A83 13 6 6 7 6 6 10 6 3 3 4 3 3 11 5 5 5 9 9 29 8 8 16 4 4 18 7 7 14 7 7 15 2 2 14 11 11 13 12 12 13 9 9 20 9 9 21 10 10 23 10 10 24 16 16 22 17 17 22 20 20 21 18 18 25 19 19 25 1 1 23 2 2 2 27 27 46 26 26 28 27 27 49 2 3 3 3 4 4 4 5 6 6 6 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 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 26 7 31 31 10 32 32 8 4 5 5 11 12 12 9 29 30 29 30 30 16 17 17 18 19 19 14 33 33 15 34 34 14 15 15 13 35 35 13 36 36 20 37 37 21 38 38 23 39 39 24 40 40 22 41 41 22 42 42 21 45 45 25 43 43 25 44 44 23 24 24 27 46 47 46 47 47 28 48 48 49 50 50 117.1563 129.6296 115.205 115.1654 128.8947 114.8494 116.2472 119.2374 113.0472 122.9041 123.9954 123.8056 117.2899 118.8996 111.6661 111.7776 110.917 109.1807 107.0364 105.997 121.2311 119.7352 118.9954 118.6943 122.429 118.8387 119.8678 118.7961 121.3342 121.2137 119.8082 118.9776 115.6389 124.8574 119.5037 121.0119 120.4932 118.4935 119.4999 118.9521 121.5466 120.4243 118.3632 121.2118 120.6931 119.7244 119.5814 120.9012 119.8258 119.2714 120.3494 120.3079 119.3231 120.3485 119.7179 119.9335 120.0547 119.8843 120.0599 119.4837 120.3198 120.1962 119.0971 120.3968 120.5017 119.5671 120.0373 120.3849 119.3396 119.4263 121.2337 107.3141 108.7376 110.3729 110.5345 111.2247 108.6279 124.0908 115.2658 120.6289 121.7919 121.4682 116.7398 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 26 26 13 13 13 7 7 31 31 6 6 31 31 10 10 32 32 6 6 32 32 8 8 6 6 6 3 3 12 12 3 3 11 11 5 5 29 29 30 30 8 8 17 17 8 8 16 16 4 4 19 19 4 4 18 18 7 7 33 33 7 7 34 34 2 2 15 15 2 2 14 14 9 9 37 37 9 9 38 38 10 10 39 39 10 10 40 40 16 16 41 41 17 17 42 42 18 18 43 43 19 19 44 44 2 2 46 46 47 47 26 26 48 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 26 26 27 27 27 13 13 26 26 26 6 6 6 6 7 7 7 7 6 6 6 6 10 10 10 10 6 6 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 27 27 27 27 27 27 28 28 28 14 15 27 46 47 4 5 4 5 11 12 11 12 3 5 3 5 18 19 18 19 3 4 9 29 30 14 33 14 33 15 34 15 34 16 17 16 17 16 17 20 37 20 37 21 38 21 38 23 39 23 39 24 40 24 40 13 35 13 35 13 36 13 36 11 35 11 35 12 36 12 36 22 41 22 41 22 42 22 42 25 43 25 43 25 44 25 44 21 45 21 45 20 45 20 45 1 24 1 24 1 23 1 23 28 48 28 48 28 48 49 50 49 -177.8842 2.1398 175.5852 55.9994 -63.0638 -166.7527 15.8083 13.1927 -164.2463 -1.4005 177.7817 178.6541 -2.1637 32.2723 -150.3211 -148.8521 28.5544 -158.5629 23.7055 22.5747 -155.1568 -175.1691 7.6735 173.2987 50.6553 -67.405 178.5241 -1.9703 -0.6457 178.8599 -178.994 0.738 0.2298 179.9618 21.5166 -160.7576 145.6322 -36.642 -100.0518 77.674 177.6004 -2.6832 -0.1418 179.5745 -177.6096 2.7701 0.1671 -179.4532 -177.8255 2.6439 -0.0113 -179.5418 178.6611 0.284 0.9328 -177.4444 0.6698 -179.7616 -178.8229 0.7456 0.1718 179.7448 -179.5624 0.0106 179.7598 0.1828 -0.2629 -179.8399 179.8163 0.2547 -0.1587 -179.7203 0.0196 179.9693 -179.6886 0.2611 -0.0695 -179.6933 179.5513 -0.0725 -0.9036 179.8615 178.6295 -0.6054 -0.925 -179.7421 177.468 -1.349 0.0796 179.8504 -179.87 -0.0992 -0.0547 -179.8258 179.5684 -0.2026 -179.3341 0.9216 -0.0999 -179.8443 -179.7566 -0.0124 -0.9437 178.8004 130.9277 -50.4505 -110.6428 67.9791 10.1134 -171.2647 -2.4989 177.5875 178.9495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 369.7185999999997 AuxInfo=1/0/N:28,27,22,20,21,16,17,23,24,18,19,11,12,14,15,26,8,9,25,10,7,13,6,1,5,4,3,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2/rA:50ClONNN2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4s5;s3;s5;s8;s4;s7;s7;s2;s11s13;s12s13;s9;s9;s10;s10;s16;s17;s20s21;s18;s19;s1s23s24;s2;s26;s27;s8;s8;s3;s4;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;s22;s26;s26;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.066101 0.000000 6.783357 5.561021 0.000000 5.921069 7.796029 2.334583 0.000000 8.027058 6.571922 2.384997 2.344800 0.000000 6.884040 6.540627 1.394583 1.390837 1.298570 0.000000 7.719498 4.146936 1.414085 3.695388 3.059614 2.542649 0.000000 8.347978 7.932624 3.701299 2.714556 1.468213 2.372779 4.511624 0.000000 9.801137 8.218712 4.842037 4.192783 2.457677 3.655809 5.366334 1.491478 0.000000 4.509559 8.313407 2.958503 1.411511 3.630861 2.530783 4.270633 3.982777 5.470583 0.000000 8.655879 3.658299 2.429239 4.329758 2.964947 3.007476 1.393009 4.334920 4.863186 5.076675 0.000000 7.962955 3.658644 2.429360 4.738737 4.401879 3.763116 1.392791 5.855572 6.710933 5.084125 2.415827 0.000000 9.900767 1.360848 4.200174 6.443829 5.319761 5.203090 2.786089 6.720697 7.144559 6.973063 2.416015 2.416153 0.000000 9.703685 2.386567 3.705034 5.717795 4.273996 4.399611 2.412819 5.586449 5.897681 6.401550 1.394846 2.789814 1.394997 0.000000 9.090888 2.386924 3.705056 6.033413 5.371535 4.947005 2.412583 6.834171 7.494704 6.407432 2.789590 1.394881 1.394978 2.416066 0.000000 10.774748 8.750349 5.552398 4.978590 3.293006 4.452822 6.049524 2.500297 1.395043 6.339609 5.607984 7.297049 7.724512 6.557003 8.049459 0.000000 10.328182 8.295529 5.581057 5.088763 3.292679 4.484290 5.904706 2.500193 1.394950 6.228332 5.134861 7.269788 7.340782 5.990294 7.897401 2.416168 0.000000 4.000072 9.553667 4.136760 2.429475 4.772862 3.725445 5.486979 4.911367 6.387730 1.394168 6.394852 6.156854 8.210127 7.717703 7.521642 7.118403 7.246436 0.000000 3.999969 7.812252 3.083204 2.429318 4.125569 3.032298 4.092181 4.672665 6.089574 1.394355 4.841067 4.795257 6.534668 6.035353 5.998626 7.124466 6.606326 2.415902 0.000000 12.113300 9.319620 6.775952 6.348805 4.521897 5.747368 7.103621 3.782010 2.416055 7.701693 6.477808 8.322725 8.433907 7.232154 8.922580 1.394904 2.789716 8.499732 8.425557 0.000000 11.717877 8.894146 6.799522 6.435572 4.521733 5.771834 6.980814 3.781979 2.416083 7.610370 6.072996 8.298935 8.084092 6.722794 8.785777 2.789891 1.394869 8.607216 7.992274 2.415932 0.000000 12.543384 9.387441 7.322234 6.972916 5.024764 6.306731 7.518545 4.281250 2.789772 8.257022 6.684134 8.779524 8.600754 7.307860 9.263382 2.416115 2.415838 9.162439 8.806128 1.394941 1.394673 0.000000 2.703379 10.265044 5.122103 3.705180 6.019227 4.914702 6.363616 6.194306 7.671934 2.414943 7.327735 6.864559 8.960173 8.579692 8.187589 8.470459 8.432462 1.394878 2.789700 9.842935 9.810237 10.446419 0.000000 2.703291 8.667589 4.316113 3.705128 5.520061 4.412493 5.208988 6.006831 7.425540 2.415127 6.019647 5.675251 7.455079 7.104347 6.814918 8.475588 7.889170 2.789831 1.394879 9.778979 9.275389 10.135354 2.416119 0.000000 1.720864 9.864000 5.195605 4.200206 6.330669 5.191384 6.245733 6.659637 8.125745 2.788695 7.167090 6.653796 8.623853 8.310591 7.872139 9.073710 8.716190 2.416096 2.416007 10.420015 10.110234 10.886558 1.394986 1.394961 0.000000 11.208974 1.426877 6.339664 8.620441 7.679750 7.466880 4.962318 9.080586 9.491143 8.954199 4.750475 4.153605 2.378108 3.614611 2.783773 10.061725 9.592940 10.130079 8.329497 10.692693 10.252978 10.783149 10.690122 9.002089 10.172907 0.000000 12.341554 2.373433 7.656243 9.883388 8.816588 8.704729 6.267463 10.159188 10.451038 10.214465 5.855100 5.581210 3.588992 4.589130 4.233966 11.048565 10.390895 11.432696 9.507054 11.561120 10.934527 11.506787 11.964326 10.139964 11.366661 1.492658 0.000000 12.370412 3.441440 8.303545 10.446850 9.515548 9.342575 6.968866 10.823544 11.170265 10.640998 6.567982 6.311233 4.482971 5.374098 5.056946 11.886733 11.016117 11.857617 9.785280 12.425321 11.595435 12.286919 12.268294 10.278886 11.534157 2.499521 1.337560 0.000000 7.808389 8.329236 4.027518 2.732837 2.115454 2.694881 4.886301 1.098062 2.123605 3.723124 4.702311 6.244045 7.117186 5.959228 7.238103 3.339524 2.632592 4.658917 4.263107 4.495998 3.999078 4.757462 5.820319 5.508627 6.180363 9.419486 10.448463 10.992002 0.000000 8.275011 8.661295 4.018792 2.618619 2.122179 2.679747 5.025590 1.097583 2.096347 3.896516 5.084004 6.280261 7.409519 6.378320 7.367412 2.592368 3.320500 4.553883 4.867614 3.959336 4.470052 4.722962 5.900888 6.146306 6.583406 9.772534 10.929942 11.637067 1.765037 0.000000 6.142515 6.037012 1.016479 2.459381 3.242323 2.064104 2.042894 4.424295 5.672212 2.689343 3.294148 2.533484 4.697134 4.450064 3.920376 6.329537 6.483901 3.666740 2.836367 7.603732 7.732744 8.226915 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0.000000 13.665953 3.554544 8.978159 11.280090 10.189096 10.091410 7.593500 11.519476 11.667668 11.555661 7.215982 6.765209 4.827766 5.918426 5.362508 10.869436 12.828836 12.818497 10.803051 11.337822 13.230763 12.532162 13.347780 11.414386 12.679897 2.527649 1.354995 0.000000 8.075645 8.478705 4.022924 2.756721 2.152766 2.696322 4.890140 1.113742 2.166550 3.815078 4.838283 6.232476 7.249371 6.130557 7.291750 3.402667 2.699663 4.694337 4.485655 4.580489 4.086543 4.858965 5.902807 5.743945 6.338099 9.698825 10.878226 11.921443 0.000000 8.729215 8.758033 4.132312 2.870432 2.146108 2.793787 5.072264 1.119019 2.142281 4.200254 5.087104 6.402517 7.507329 6.407913 7.503240 3.125404 2.940309 4.847663 5.227548 4.349892 4.220159 4.796311 6.221894 6.524705 6.932715 9.954007 11.139065 12.297165 1.783129 0.000000 6.204117 6.153502 1.021889 2.436855 3.240013 2.052235 2.073986 4.453251 5.714971 2.596664 3.384168 2.529688 4.754620 4.522086 3.938704 5.970222 6.939718 3.702055 2.650770 7.341780 8.151181 8.330486 4.569670 3.754853 4.571456 6.829503 8.286957 9.282233 4.663396 4.708562 0.000000 6.555473 8.737866 3.215203 1.021131 2.643459 2.077010 4.556453 2.576218 4.083140 2.082273 5.170229 5.626453 7.358349 6.574335 6.949163 4.999698 4.892165 2.608781 3.349704 6.355950 6.272371 6.903615 3.999287 4.517592 4.759930 9.713771 11.068441 12.137543 2.523981 2.257078 3.338153 0.000000 9.336309 4.572255 2.749172 4.225144 2.256776 2.816888 2.170608 3.455726 3.683445 5.213663 1.091152 3.431160 3.450750 2.182142 3.929109 3.230899 4.972690 6.547316 5.243629 4.292630 5.722566 5.443823 7.654525 6.570189 7.647872 5.883516 6.963953 8.092985 4.024408 4.282626 3.750484 4.751229 0.000000 7.161715 4.663958 2.635157 4.697609 4.923955 4.027505 2.183711 6.329243 7.341592 4.678014 3.445335 1.098148 3.432989 3.907053 2.167470 7.257621 8.645584 5.713053 4.203426 8.488779 9.704011 9.638692 6.257621 4.900552 5.884762 4.956381 6.458778 7.358825 6.611610 6.735547 2.287999 5.614214 4.340569 0.000000 11.038071 2.566189 4.678299 6.605287 4.782673 5.206076 3.444902 5.916643 5.818806 7.403962 2.176052 3.903293 2.163757 1.094499 3.430169 4.975867 6.970653 8.775820 7.128758 5.513422 7.367108 6.722856 9.742553 8.283879 9.508587 4.038536 4.781231 5.905146 6.451097 6.754156 5.503666 7.227294 2.528539 5.001358 0.000000 9.244452 2.803017 4.589213 6.885300 6.461913 5.923391 3.445496 7.922161 8.596256 7.005118 3.931681 2.163615 2.196642 3.449954 1.093794 8.172762 9.913564 8.134860 6.378843 9.159067 10.743461 10.406141 8.651918 7.010792 8.128481 2.598674 4.090828 4.932478 8.292976 8.493865 4.603433 7.787101 5.022516 2.472430 4.346983 0.000000 10.722711 6.530510 4.322306 4.836261 2.461536 3.684109 4.280079 2.749465 2.161343 6.170360 3.432562 5.590644 5.590485 4.271390 6.147955 1.094151 3.424344 7.264416 6.681243 2.190575 3.918657 3.451492 8.578667 8.090009 8.924923 7.895292 8.802714 10.019261 3.706282 3.291135 5.273777 4.851168 2.454594 6.380715 4.196465 7.219886 0.000000 10.264430 10.100127 6.369240 5.169343 4.138603 5.057047 7.039887 2.745829 2.181421 6.222638 6.628573 8.442775 9.032964 7.735689 9.345428 3.437228 1.098268 6.887491 6.927669 3.916477 2.175921 3.441616 8.064842 8.107884 8.604213 11.453937 12.461686 13.524589 2.504773 2.998626 7.091583 4.677969 5.612739 8.953185 7.744696 10.403606 4.330434 0.000000 4.966002 10.304040 4.656365 2.666307 4.966954 4.048149 6.072154 4.972993 6.463305 2.186430 7.042291 6.750379 8.896010 8.392532 8.159297 7.417123 7.116285 1.096540 3.448025 8.764851 8.511815 9.255146 2.168205 3.920582 3.421047 11.048694 12.499219 13.483325 4.712862 4.527006 4.223294 2.423275 6.865022 6.343033 9.200435 8.776629 7.229303 6.695731 0.000000 4.966047 6.977803 2.610515 2.748696 3.894613 2.862097 3.376889 4.689369 5.943460 2.190284 4.287678 3.872469 5.680159 5.349451 5.039202 6.540877 6.850264 3.447948 1.093589 7.849843 8.110425 8.557110 3.927490 2.167542 3.423163 7.698748 9.100405 9.885928 4.319544 5.222498 2.486235 3.705048 4.465392 3.738959 6.190362 5.673099 6.157105 6.747751 4.360393 0.000000 13.096806 7.712159 6.792969 7.242552 4.884011 6.158336 6.552833 4.739749 3.445051 8.576987 5.424149 7.768370 7.144113 5.791939 8.033344 2.176351 3.914443 9.644394 9.050580 1.096212 3.438035 2.179130 10.963789 10.446580 11.310910 9.145804 9.718017 10.895553 5.528955 5.213833 7.768398 7.144594 4.496455 8.672303 5.249427 9.081760 2.524121 5.012679 9.551599 8.458700 0.000000 12.702727 10.904464 8.238232 7.452899 5.900114 7.053966 8.606849 4.724453 3.449784 8.596530 7.844729 10.013025 10.069079 8.669448 10.677849 3.920741 2.177407 9.343737 9.216448 3.438713 1.096109 2.180795 10.545430 10.441508 11.038962 12.351558 13.129148 14.190533 4.788941 5.020331 9.089654 7.010830 6.757692 10.700114 8.366224 11.769425 5.014687 2.501235 9.134342 8.882263 4.346815 0.000000 2.929842 11.515074 6.202462 4.620989 7.039025 5.946633 7.500537 7.162383 8.663963 3.455913 8.643235 7.844052 10.145800 9.882713 9.202890 9.650795 9.245897 2.178007 3.928290 11.010645 10.657280 11.471710 1.093754 3.444086 2.177972 12.049395 13.539929 14.359398 6.696889 6.888248 5.527145 4.707910 8.655822 7.194947 10.782668 9.610260 9.440279 8.715169 2.499287 5.021145 11.804461 11.210985 0.000000 2.929445 8.645642 4.836494 4.662419 6.325642 5.202965 5.526358 6.975774 8.294144 3.451066 6.582070 5.530575 7.465111 7.458946 6.565002 8.999371 9.061808 3.918042 2.175546 10.304473 10.359535 10.930850 3.443482 1.093961 2.176482 9.049233 10.459331 11.028091 6.443220 7.366435 4.314474 5.475329 6.903105 5.008173 8.353658 6.856055 8.644027 8.779276 5.014501 2.494276 10.942401 11.031257 4.345230 0.000000 13.957216 9.887203 8.416633 8.282987 6.189074 7.490095 8.422163 5.468126 3.940788 9.568515 7.376172 9.745898 9.286727 7.881877 10.138481 3.447141 3.443390 10.504999 10.106928 2.183049 2.182118 1.095941 11.793516 11.445828 12.211549 11.354622 11.918959 13.015128 5.934124 5.867119 9.373422 7.994978 6.335028 10.594119 7.339201 11.217547 4.361070 4.346922 10.338688 9.598433 2.514420 2.514855 12.557927 11.971362 0.000000 11.561516 2.115385 6.424923 8.782340 7.884409 7.639128 5.109941 9.318089 9.692535 9.107776 5.054828 4.134026 2.709360 4.027859 2.791887 8.963356 11.007004 10.274785 8.575248 9.686279 11.605944 11.003084 10.891917 9.291626 10.424496 1.112511 2.163084 3.196667 9.836790 9.917022 6.620978 9.602113 6.057952 4.655006 4.472059 2.317320 7.971154 11.668191 10.829602 7.805450 9.347801 12.650759 11.847616 9.131257 11.653738 0.000000 11.035385 2.133587 6.527489 8.816538 8.036489 7.733104 5.214954 9.429373 9.834260 8.978914 5.153945 4.234377 2.784073 4.108081 2.882037 9.246041 11.059057 10.206374 8.201347 9.986457 11.687645 11.196382 10.692044 8.785460 10.026202 1.109112 2.169189 2.674646 9.764207 10.163334 6.728226 9.722068 6.161770 4.749580 4.536412 2.384337 8.360515 11.636769 10.904819 7.332612 9.753637 12.675047 11.695650 8.437864 11.860914 1.804460 0.000000 13.769628 2.649032 8.197904 10.501116 9.114979 9.200139 6.787001 10.413109 10.418765 11.013763 6.201525 6.186376 3.989002 4.851875 4.833523 9.457923 11.610233 12.289961 10.498658 9.828131 11.916728 11.086427 13.017163 11.330147 12.558144 2.209924 1.098237 2.135051 10.975986 11.123916 8.631214 11.250870 6.976534 6.946589 4.677370 4.701948 8.569507 12.409461 12.811496 9.599871 9.269964 12.910171 14.022668 11.140316 11.520751 2.624178 3.119149 0.000000 13.149886 3.927675 8.976766 11.243809 10.349212 10.137903 7.643404 11.692481 11.947277 11.387171 7.410597 6.715709 5.031243 6.201951 5.356883 11.259051 13.101293 12.623335 10.527476 11.815677 13.585210 12.983557 13.045048 11.017572 12.282222 2.794953 2.146252 1.097212 12.009320 12.484693 9.200014 12.149361 8.334802 7.201971 6.316731 4.807760 10.422105 13.726558 13.354933 9.624380 11.459676 14.532691 14.049071 10.544222 13.520433 3.479461 2.482889 3.120582 0.000000 14.753283 4.430461 9.980866 12.279928 11.085923 11.058326 8.581241 12.386922 12.444101 12.598577 8.114376 7.804416 5.771912 6.771860 6.398536 11.577885 13.575500 13.873896 11.861553 11.943952 13.891832 13.121421 14.425024 12.490449 13.763884 3.525609 2.141238 1.095218 12.812685 13.174578 10.319616 13.117136 8.939272 8.424199 6.632426 5.996831 10.748848 14.310991 14.523317 10.930045 11.430030 14.835582 15.440213 12.100060 13.532135 4.123082 3.766702 2.486325 1.866748 0.000000 0.1164485 0.0865244 0.0513348 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= 300 300 300 302 302 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 23436 NPrTT= 118994 LenC2= 17589 LenP2D= 52565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 5.04D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 298 298 298 298 298 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1587.05622260728 -1587.16230755988 -0.106084952598 -1587.38657761032 -0.224270050436 -1584.42678826431 2.959789346007 -1587.03362199620 -2.606833731885 -1587.47990902878 -0.446287032584 -1587.51647225471 -0.036563225925 -1587.51962174560 -0.003149490890 -1587.52025129426 -0.000629548666 -1587.52027878873 -0.000027494473 -1587.52056811265 -0.000289323922 -1587.52057884029 -0.000010727631 -1587.52057358776 0.000005252527 -1587.52058282791 -0.000009240150 -1587.52058304563 -0.000000217718 -1587.52058306404 -0.000000018415 -1587.52058306492 -0.000000000880 -1587.52058306493 -0.000000000005 -1587.52058306494 -0.000000000017 -1587.52058306 19 1.582323663405e+03 -8.551089850710e+03 2.964010221743e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353306 IEndB= 353306 NGot= 939524096 MDV= 939297987 LenX= 939297987 LenY= 939187322 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. 4.21191067e-01 -6.66119609e-01 3.29634281e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 17 8 7 7 7 6 6 6 6 6 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 1 1 1 1 1 1 1 0.006374658 -0.044674651 -0.013296333 -0.013131921 0.032631544 -0.014975852 -0.003177876 -0.009273508 0.000542784 0.024193530 -0.019866879 0.003577627 -0.014580294 0.018543327 -0.000001684 -0.004180734 0.000354291 0.003586690 0.027465879 0.006141288 -0.001709296 -0.002674086 -0.008243490 -0.001077356 -0.001885655 -0.008784360 0.000751738 -0.013704503 0.017147967 0.006011353 -0.011187374 0.016448198 -0.015368852 -0.002372885 -0.007651591 0.006171772 0.008063564 -0.007819568 0.007456033 0.000585973 0.007523730 -0.004732648 0.005651213 -0.013215765 0.009162254 0.002285073 0.002236177 0.008025407 -0.001659881 -0.000147849 -0.008644476 0.010497964 -0.003031055 0.005675054 -0.010748641 -0.006660916 -0.012074902 0.001618394 0.006700995 0.009343840 -0.002933974 0.004101905 -0.010678666 -0.000837220 0.013173192 -0.001332880 0.010434068 -0.002610801 0.004890935 -0.007983975 -0.001479662 -0.006190116 -0.003928232 0.025963179 0.008453784 -0.019434786 -0.010980258 0.000803281 -0.000099553 0.007825907 0.005978779 -0.004905021 -0.005271717 -0.008389834 0.004801225 -0.004984762 -0.007554064 0.009473233 -0.002207135 0.008047487 0.006875170 -0.003326022 0.001746157 -0.000464466 0.010101109 0.003793652 0.008996523 0.000802904 0.004222937 0.002732068 -0.005109429 0.004130004 -0.003547246 0.003364563 -0.002684674 -0.005630636 -0.001599433 0.001062287 0.000992306 -0.004493184 0.005257255 -0.000785423 -0.005596323 -0.004027478 0.002604765 0.002690254 0.004933607 -0.003015205 0.004648569 -0.000385866 0.001050971 0.004234697 0.005178808 -0.001350660 0.002784783 -0.006055434 0.003348372 -0.004194012 0.001123655 -0.002103308 -0.003439419 -0.003804934 -0.000280994 0.006847707 -0.000832650 -0.001724191 -0.004576172 0.010344793 0.004321697 -0.005633844 -0.001044072 -0.001263733 0.007590694 0.003894825 0.003259309 -0.006888451 -0.004072620 -0.006033484 -0.000096725 -0.005232112 0.044674651 0.009059420 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1587.55380108977 -1587.55382657646 -0.000025486690 -1587.55382650371 0.000000072754 -1587.55382664724 -0.000000143529 -1587.55382666390 -0.000000016663 -1587.55382666914 -0.000000005246 -1587.55382666931 -0.000000000170 -1587.55382666930 0.000000000014 -1587.55382667 8 1.580516423243e+03 -8.471644865192e+03 2.925277487857e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353306 IEndB= 353306 NGot= 939524096 MDV= 939297987 LenX= 939297987 LenY= 939187322 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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57.392723 57.391382 57.392008 57.394555 57.396390 57.397750 57.382457 57.381780 57.382987 80.071296 80.071119 80.069940 105.841436 561.916162 1.580516423243D+03 PT24296.900S 2017-05-16T17:02:32.000+02:00 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 42 43 44 45 46 47 48 49 50 Cl O N N N C C C C C 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 H H H H H H H -0.006231 -0.241466 -0.467294 -0.510686 -0.061288 0.130970 0.489370 -0.618799 0.542441 0.441053 -0.300116 -0.483302 0.352220 -0.404500 -0.353842 -0.420952 -0.425234 -0.429858 -0.352185 -0.234864 -0.234462 -0.242520 -0.174638 -0.192446 -0.192673 -0.359438 -0.065571 -0.566468 0.232128 0.183891 0.314396 0.317215 0.299899 0.227800 0.252808 0.249444 0.234954 0.237309 0.246866 0.275790 0.229157 0.229353 0.255609 0.256853 0.231902 0.208607 0.212276 0.235893 0.225292 0.225336 0.00000 -10.01266 -9.97579 -9.97166 -9.95854 -9.95644 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0.23911 0.51197 0.22001 0.51669 0.26056 0.51374 0.25022 0.51219 0.20637 0.51640 0.25943 0.51657 0.26068 0.51140 0.23225 0.51112 0.23182 0.51621 0.25809 0.51081 0.27924 0.51309 0.27386 0.51269 0.24996 0.51247 0.26889 0.51246 0.26468 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 42 43 44 45 46 47 48 49 50 Cl O N N N C C C C C 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 H H H H H H H -0.058593 -0.265575 -0.473916 -0.519555 -0.106920 0.159605 0.448246 -0.551287 0.428314 0.445229 -0.301114 -0.472467 0.345205 -0.386836 -0.331001 -0.394915 -0.408857 -0.425579 -0.362183 -0.228707 -0.229723 -0.244414 -0.182176 -0.191823 -0.127006 -0.344161 -0.064801 -0.554796 0.230988 0.205722 0.323155 0.321186 0.311323 0.218101 0.249180 0.244039 0.268016 0.222751 0.236044 0.281433 0.224177 0.222742 0.256351 0.257057 0.225701 0.209948 0.213046 0.237350 0.218637 0.222861 0.00000 2.22343210e-01 -5.74608048e-01 6.55690860e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5651 -1.4605 1.6666 2.2869 -143.5568 -180.5104 -174.3671 11.2873 3.6213 -6.3831 22.5880 -14.3657 -8.2223 11.2873 3.6213 -6.3831 -139.2944 312.0218 39.0262 -95.7702 34.4049 39.6439 -9.5983 35.6581 15.1709 -50.1609 -12273.1940 -12409.1390 -681.0335 841.9430 404.4774 1145.3997 -241.9739 176.8192 27.5550 -4361.1003 -2467.1225 -2150.7473 -148.0236 65.4394 267.5231 0 -1587.5538267 8.241E-9 1.492E-5 16.7936064,-10.6805245,-6.1130819,8.3918218,2.6923557,-4.7456449 C01 [X(C23H22Cl1N3O1)] 0.2223432 -0.574608 0.6556909 @ 0.000005555 -0.000035068 -0.000011407 -0.000014261 0.000025019 0.000000000 -0.000000018 0.000005620 0.000018444 0.000009452 -0.000026450 -0.000026835 0.000022137 0.000008427 -0.000032592 -0.000017421 -0.000013780 0.000023561 -0.000015374 -0.000008363 -0.000018612 0.000014335 -0.000007297 -0.000005173 -0.000096983 0.000007913 0.000061456 -0.000009950 0.000013641 0.000005478 0.000010819 -0.000007983 0.000007211 0.000012208 0.000001689 0.000004252 0.000025463 -0.000027577 0.000005604 -0.000004159 0.000006779 -0.000010694 -0.000008410 0.000009229 -0.000000643 0.000019888 0.000008053 -0.000028531 0.000027293 0.000002851 -0.000015775 0.000003732 0.000002233 -0.000006746 -0.000004456 -0.000004752 0.000003119 0.000008361 0.000011735 -0.000007776 0.000008476 -0.000020507 -0.000011225 -0.000013777 0.000000357 0.000012026 0.000000690 -0.000005271 0.000006089 0.000008891 -0.000009754 -0.000000720 -0.000013738 0.000055984 0.000012798 -0.000012302 -0.000018169 -0.000002569 0.000004526 -0.000005917 0.000001054 0.000008429 0.000004291 -0.000005675 -0.000008617 0.000010627 0.000002882 0.000013203 0.000019697 -0.000008176 0.000003458 0.000002520 0.000002060 -0.000001487 -0.000009283 0.000011885 -0.000001254 0.000004290 -0.000000805 -0.000001037 -0.000000559 -0.000003871 0.000000089 -0.000001374 0.000002839 0.000003651 -0.000000564 -0.000004520 0.000007803 -0.000008412 0.000011760 0.000006969 0.000006558 0.000000881 0.000004676 0.000000483 -0.000004059 0.000002249 0.000001058 -0.000005156 0.000000385 0.000001970 -0.000001378 0.000002725 -0.000004104 0.000002343 0.000001136 0.000000377 -0.000002889 0.000000395 0.000000818 -0.000000997 -0.000008134 -0.000000870 0.000003948 -0.000000510 0.000008920 0.000003616 0.000001533 -0.000000682 0.000002246 -0.000006552 -0.000003762 0.000007297 -0.000000618 -0.000001186 0.000003067 0.000000531 0.000000544 0.000000908 369.7185999999997 AuxInfo=1/0/N:28,27,22,20,21,16,17,23,24,18,19,11,12,14,15,26,8,9,25,10,7,13,6,1,5,4,3,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2/rA:50ClONNN2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4s5;s3;s5;s8;s4;s7;s7;s2;s11s13;s12s13;s9;s9;s10;s10;s16;s17;s20s21;s18;s19;s1s23s24;s2;s26;s27;s8;s8;s3;s4;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;s22;s26;s26;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000050526 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C23H22ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 369.7185999999997 0 1 AuxInfo=1/0/N:28,27,22,20,21,16,17,23,24,18,19,11,12,14,15,26,8,9,25,10,7,13,6,1,5,4,3,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2/rA:50ClONNN2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4s5;s3;s5;s8;s4;s7;s7;s2;s11s13;s12s13;s9;s9;s10;s10;s16;s17;s20s21;s18;s19;s1s23s24;s2;s26;s27;s8;s8;s3;s4;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;s22;s26;s26;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10436.inp" -scrdir="/scratch/" chk=000050526-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000050526 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 35 16 14 14 14 12 12 12 12 12 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 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 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 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 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| 0.000148 0.000038 0.082873 0.024184 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.573081e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2378.2970904926 332 772 332 103 103 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 50 50 50 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 0 0 0 0 0 0 0 0 0 369.7185999999997 AuxInfo=1/0/N:28,27,22,20,21,16,17,23,24,18,19,11,12,14,15,26,8,9,25,10,7,13,6,1,5,4,3,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2/rA:50ClONNN2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4s5;s3;s5;s8;s4;s7;s7;s2;s11s13;s12s13;s9;s9;s10;s10;s16;s17;s20s21;s18;s19;s1s23s24;s2;s26;s27;s8;s8;s3;s4;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;s22;s26;s26;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.324815 0.000000 6.934332 5.670058 0.000000 6.067157 7.948548 2.357884 0.000000 8.271694 6.670158 2.378904 2.420350 0.000000 7.083240 6.670595 1.396976 1.429756 1.310789 0.000000 7.909448 4.249000 1.421795 3.732921 3.030972 2.550832 0.000000 8.662774 8.003962 3.718104 2.837201 1.474843 2.404537 4.488123 0.000000 10.115520 8.180753 4.854543 4.349804 2.484852 3.705416 5.296809 1.528128 0.000000 4.649691 8.431825 2.948352 1.418459 3.715797 2.569634 4.286342 4.142276 5.644678 0.000000 9.095033 3.699257 2.509566 4.487184 2.974491 3.106509 1.423034 4.333781 4.736234 5.273810 0.000000 7.901925 3.766831 2.425898 4.734501 4.423172 3.773743 1.418970 5.877103 6.714359 4.974003 2.447489 0.000000 10.093600 1.408522 4.263877 6.556233 5.402025 5.300642 2.844012 6.787910 7.129900 7.040976 2.456037 2.442686 0.000000 10.098785 2.390640 3.775297 5.870812 4.329807 4.506586 2.448107 5.624399 5.810073 6.570783 1.405665 2.808940 1.416040 0.000000 9.051762 2.504461 3.735372 6.073728 5.438629 5.002332 2.465616 6.893521 7.518327 6.345497 2.838149 1.410929 1.416791 2.447146 0.000000 11.009040 7.417786 5.025801 5.127131 2.851846 4.160293 5.128483 2.565312 1.415262 6.467100 4.291228 6.491687 6.505435 5.139415 7.087503 0.000000 10.748253 9.402363 6.120718 5.294069 3.779226 4.894344 6.617615 2.548030 1.417321 6.482527 6.037613 8.035273 8.402450 7.055794 8.833488 2.440579 0.000000 4.109656 9.744680 4.211009 2.444649 4.863834 3.792172 5.581958 5.057049 6.577395 1.423254 6.623114 6.163434 8.347671 7.927034 7.558664 7.501427 7.285409 0.000000 4.114908 7.898893 3.044080 2.491635 4.275478 3.117798 4.086226 4.905312 6.299429 1.424479 5.117900 4.539141 6.566137 6.258187 5.809318 7.027579 7.148903 2.451652 0.000000 12.362518 8.034215 6.377585 6.524226 4.256049 5.564446 6.335698 3.862999 2.455129 7.854437 5.323981 7.648691 7.313359 5.920398 8.080267 1.413647 2.818243 8.876507 8.381727 0.000000 12.130770 9.898742 7.273465 6.657105 4.927868 6.134235 7.593773 3.853315 2.459579 7.867701 6.813128 8.997983 9.045099 7.646248 9.650584 2.824661 1.412923 8.694872 8.484380 2.443365 0.000000 12.883098 9.278116 7.387876 7.188376 5.123841 6.418961 7.476615 4.372241 2.844849 8.475846 6.512103 8.831681 8.561199 7.150567 9.317698 2.453236 2.449372 9.411569 9.036980 1.414153 1.414589 0.000000 2.797978 10.484680 5.217186 3.744078 6.141211 5.010067 6.490177 6.370835 7.879056 2.464449 7.620650 6.856856 9.119195 8.846191 8.209179 8.821361 8.531243 1.409660 2.834547 10.192883 9.942828 10.702980 0.000000 2.798806 8.785132 4.320668 3.772238 5.685320 4.516953 5.249046 6.254023 7.652544 2.459920 6.349266 5.429224 7.511924 7.380227 6.619911 8.423867 8.421865 2.824138 1.411003 9.767722 9.766409 10.380290 2.454004 0.000000 1.824147 10.035555 5.243129 4.243105 6.468516 5.284854 6.331657 6.868095 8.337478 2.825551 7.486115 6.521114 8.731488 8.589678 7.776119 9.214048 9.028369 2.429317 2.435915 10.578894 10.417669 11.129693 1.408382 1.407916 0.000000 11.637237 1.476988 6.535226 8.870720 7.859033 7.688125 5.157646 9.249852 9.542251 9.195032 4.916943 4.306752 2.462615 3.738300 2.896733 8.818810 10.792741 10.438841 8.564720 9.477527 11.340027 10.737707 11.048462 9.285466 10.505202 0.000000 13.090378 2.402347 7.931926 10.253150 9.062565 9.017074 6.528078 10.401822 10.533467 10.634451 6.095616 5.778731 3.717795 4.783658 4.375797 9.690375 11.733678 11.902147 10.002528 10.174991 12.139804 11.415646 12.530827 10.731229 11.974886 1.505426 0.000000 13.665952 3.554544 8.978159 11.280090 10.189095 10.091410 7.593500 11.519475 11.667667 11.555661 7.215981 6.765208 4.827765 5.918426 5.362507 10.869436 12.828836 12.818496 10.803050 11.337822 13.230763 12.532162 13.347780 11.414386 12.679897 2.527649 1.354994 0.000000 8.075646 8.478705 4.022925 2.756721 2.152767 2.696322 4.890140 1.113742 2.166549 3.815078 4.838283 6.232477 7.249371 6.130558 7.291750 3.402667 2.699663 4.694338 4.485655 4.580489 4.086543 4.858965 5.902808 5.743945 6.338099 9.698826 10.878227 11.921443 0.000000 8.729216 8.758033 4.132312 2.870432 2.146108 2.793787 5.072263 1.119019 2.142282 4.200254 5.087104 6.402517 7.507329 6.407913 7.503240 3.125404 2.940308 4.847664 5.227548 4.349892 4.220159 4.796311 6.221895 6.524706 6.932715 9.954007 11.139066 12.297164 1.783129 0.000000 6.204117 6.153502 1.021889 2.436856 3.240013 2.052236 2.073985 4.453252 5.714972 2.596664 3.384168 2.529688 4.754619 4.522086 3.938704 5.970223 6.939718 3.702055 2.650770 7.341780 8.151182 8.330487 4.569671 3.754853 4.571456 6.829503 8.286957 9.282233 4.663397 4.708562 0.000000 6.555473 8.737866 3.215203 1.021131 2.643460 2.077010 4.556453 2.576219 4.083141 2.082273 5.170229 5.626454 7.358349 6.574336 6.949163 4.999699 4.892165 2.608781 3.349704 6.355951 6.272371 6.903615 3.999287 4.517592 4.759930 9.713772 11.068442 12.137543 2.523982 2.257079 3.338153 0.000000 9.336309 4.572255 2.749172 4.225144 2.256776 2.816889 2.170608 3.455726 3.683445 5.213663 1.091152 3.431161 3.450750 2.182143 3.929109 3.230899 4.972690 6.547317 5.243629 4.292630 5.722566 5.443823 7.654526 6.570189 7.647872 5.883516 6.963953 8.092984 4.024409 4.282626 3.750485 4.751230 0.000000 7.161715 4.663958 2.635157 4.697608 4.923955 4.027505 2.183712 6.329243 7.341592 4.678014 3.445335 1.098148 3.432989 3.907053 2.167471 7.257622 8.645584 5.713052 4.203426 8.488779 9.704012 9.638692 6.257621 4.900551 5.884762 4.956381 6.458778 7.358825 6.611610 6.735546 2.287998 5.614214 4.340570 0.000000 11.038071 2.566189 4.678299 6.605287 4.782672 5.206077 3.444902 5.916642 5.818805 7.403962 2.176052 3.903294 2.163757 1.094499 3.430169 4.975867 6.970653 8.775819 7.128757 5.513422 7.367108 6.722855 9.742553 8.283879 9.508587 4.038537 4.781232 5.905146 6.451096 6.754156 5.503667 7.227294 2.528539 5.001359 0.000000 9.244452 2.803017 4.589214 6.885301 6.461913 5.923392 3.445497 7.922162 8.596256 7.005118 3.931682 2.163615 2.196643 3.449954 1.093794 8.172762 9.913565 8.134860 6.378843 9.159067 10.743462 10.406141 8.651919 7.010792 8.128481 2.598674 4.090827 4.932478 8.292977 8.493866 4.603433 7.787102 5.022516 2.472431 4.346983 0.000000 10.722711 6.530511 4.322306 4.836261 2.461537 3.684109 4.280079 2.749464 2.161343 6.170359 3.432562 5.590645 5.590485 4.271391 6.147955 1.094151 3.424344 7.264416 6.681243 2.190575 3.918656 3.451492 8.578668 8.090010 8.924924 7.895292 8.802714 10.019261 3.706282 3.291135 5.273778 4.851169 2.454594 6.380716 4.196465 7.219887 0.000000 10.264431 10.100127 6.369239 5.169343 4.138603 5.057047 7.039886 2.745829 2.181421 6.222638 6.628572 8.442775 9.032964 7.735690 9.345428 3.437228 1.098267 6.887491 6.927669 3.916477 2.175921 3.441616 8.064843 8.107885 8.604213 11.453937 12.461687 13.524588 2.504772 2.998626 7.091583 4.677969 5.612738 8.953184 7.744696 10.403607 4.330433 0.000000 4.966002 10.304039 4.656364 2.666307 4.966954 4.048148 6.072153 4.972993 6.463305 2.186430 7.042290 6.750379 8.896010 8.392532 8.159297 7.417123 7.116285 1.096540 3.448025 8.764851 8.511815 9.255146 2.168206 3.920582 3.421047 11.048694 12.499218 13.483324 4.712862 4.527006 4.223294 2.423275 6.865022 6.343032 9.200435 8.776629 7.229303 6.695731 0.000000 4.966047 6.977802 2.610516 2.748697 3.894613 2.862098 3.376889 4.689370 5.943461 2.190285 4.287679 3.872469 5.680159 5.349451 5.039202 6.540878 6.850264 3.447948 1.093588 7.849844 8.110425 8.557110 3.927491 2.167542 3.423163 7.698748 9.100405 9.885927 4.319544 5.222499 2.486235 3.705049 4.465393 3.738959 6.190362 5.673100 6.157105 6.747751 4.360393 0.000000 13.096807 7.712159 6.792969 7.242552 4.884011 6.158336 6.552833 4.739749 3.445051 8.576986 5.424149 7.768371 7.144113 5.791940 8.033344 2.176350 3.914443 9.644394 9.050580 1.096211 3.438035 2.179130 10.963790 10.446580 11.310911 9.145804 9.718017 10.895553 5.528955 5.213832 7.768398 7.144594 4.496455 8.672303 5.249427 9.081760 2.524121 5.012678 9.551599 8.458701 0.000000 12.702727 10.904464 8.238232 7.452898 5.900114 7.053965 8.606848 4.724453 3.449784 8.596529 7.844729 10.013025 10.069079 8.669449 10.677849 3.920741 2.177407 9.343737 9.216447 3.438713 1.096109 2.180795 10.545430 10.441508 11.038962 12.351558 13.129149 14.190533 4.788940 5.020331 9.089654 7.010830 6.757692 10.700114 8.366223 11.769426 5.014686 2.501235 9.134341 8.882263 4.346816 0.000000 2.929842 11.515074 6.202462 4.620989 7.039025 5.946633 7.500537 7.162384 8.663964 3.455913 8.643236 7.844052 10.145800 9.882714 9.202890 9.650796 9.245897 2.178008 3.928291 11.010645 10.657280 11.471710 1.093754 3.444086 2.177972 12.049396 13.539929 14.359398 6.696890 6.888249 5.527145 4.707910 8.655823 7.194947 10.782668 9.610260 9.440280 8.715169 2.499287 5.021145 11.804462 11.210984 0.000000 2.929444 8.645641 4.836494 4.662419 6.325641 5.202964 5.526357 6.975774 8.294143 3.451065 6.582070 5.530575 7.465111 7.458946 6.565002 8.999371 9.061808 3.918041 2.175545 10.304473 10.359535 10.930849 3.443482 1.093960 2.176482 9.049233 10.459331 11.028091 6.443220 7.366435 4.314474 5.475328 6.903105 5.008172 8.353658 6.856055 8.644027 8.779275 5.014501 2.494275 10.942401 11.031256 4.345229 0.000000 13.957216 9.887203 8.416633 8.282987 6.189074 7.490095 8.422162 5.468126 3.940788 9.568514 7.376171 9.745898 9.286727 7.881877 10.138481 3.447140 3.443391 10.505000 10.106927 2.183049 2.182117 1.095941 11.793516 11.445828 12.211549 11.354622 11.918959 13.015127 5.934123 5.867119 9.373422 7.994978 6.335028 10.594119 7.339200 11.217547 4.361070 4.346922 10.338688 9.598433 2.514420 2.514855 12.557927 11.971361 0.000000 11.561516 2.115385 6.424923 8.782340 7.884409 7.639129 5.109942 9.318089 9.692535 9.107775 5.054828 4.134026 2.709360 4.027858 2.791887 8.963356 11.007004 10.274784 8.575247 9.686279 11.605944 11.003083 10.891918 9.291626 10.424496 1.112510 2.163084 3.196666 9.836790 9.917022 6.620978 9.602114 6.057952 4.655007 4.472059 2.317320 7.971154 11.668190 10.829602 7.805450 9.347801 12.650759 11.847616 9.131257 11.653737 0.000000 11.035385 2.133587 6.527489 8.816538 8.036488 7.733104 5.214955 9.429372 9.834259 8.978914 5.153945 4.234377 2.784073 4.108081 2.882037 9.246041 11.059057 10.206373 8.201347 9.986457 11.687645 11.196382 10.692044 8.785459 10.026202 1.109112 2.169189 2.674646 9.764207 10.163334 6.728226 9.722068 6.161770 4.749580 4.536412 2.384337 8.360515 11.636769 10.904818 7.332612 9.753637 12.675047 11.695650 8.437864 11.860913 1.804460 0.000000 13.769628 2.649032 8.197904 10.501116 9.114978 9.200139 6.787002 10.413109 10.418765 11.013763 6.201525 6.186375 3.989002 4.851875 4.833524 9.457923 11.610233 12.289960 10.498657 9.828131 11.916729 11.086427 13.017164 11.330147 12.558144 2.209924 1.098237 2.135051 10.975986 11.123916 8.631214 11.250871 6.976534 6.946590 4.677371 4.701948 8.569507 12.409461 12.811496 9.599871 9.269964 12.910171 14.022668 11.140316 11.520751 2.624177 3.119149 0.000000 13.149886 3.927674 8.976766 11.243809 10.349211 10.137903 7.643404 11.692481 11.947276 11.387170 7.410596 6.715708 5.031243 6.201950 5.356883 11.259051 13.101292 12.623334 10.527475 11.815677 13.585210 12.983556 13.045048 11.017571 12.282221 2.794953 2.146251 1.097212 12.009320 12.484692 9.200014 12.149361 8.334801 7.201971 6.316730 4.807760 10.422105 13.726557 13.354933 9.624379 11.459676 14.532690 14.049071 10.544221 13.520432 3.479460 2.482889 3.120582 0.000000 14.753282 4.430461 9.980866 12.279928 11.085922 11.058326 8.581241 12.386921 12.444101 12.598576 8.114376 7.804415 5.771912 6.771860 6.398536 11.577885 13.575500 13.873895 11.861553 11.943952 13.891832 13.121421 14.425024 12.490448 13.763884 3.525609 2.141237 1.095218 12.812685 13.174578 10.319616 13.117136 8.939272 8.424199 6.632426 5.996830 10.748848 14.310991 14.523316 10.930044 11.430030 14.835582 15.440213 12.100059 13.532135 4.123081 3.766701 2.486325 1.866748 0.000000 C23H22ClN3O 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 0 0 0 0 0 0 0 0 0 369.7185999999997 AuxInfo=1/0/N:28,27,22,20,21,16,17,23,24,18,19,11,12,14,15,26,8,9,25,10,7,13,6,1,5,4,3,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2/rA:50ClONNN2C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4s5;s3;s5;s8;s4;s7;s7;s2;s11s13;s12s13;s9;s9;s10;s10;s16;s17;s20s21;s18;s19;s1s23s24;s2;s26;s27;s8;s8;s3;s4;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;s22;s26;s26;s27;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1164485 0.0865244 0.0513348 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= 23436 NPrTT= 118994 LenC2= 17589 LenP2D= 52565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 5.04D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 298 298 298 298 298 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1587.12991415493 -1587.20972519314 -0.079811038208 -1587.42177947717 -0.212054284032 -1586.55577682697 0.866002650203 -1587.45580028173 -0.900023454765 -1587.55143087567 -0.095630593936 -1587.55331843767 -0.001887561996 -1587.55384833690 -0.000529899232 -1587.55389681023 -0.000048473329 -1587.55390197054 -0.000005160316 -1587.55384283552 0.000059135019 -1587.55385691040 -0.000014074875 -1587.55385478479 0.000002125613 -1587.55385713033 -0.000002345540 -1587.55385720783 -0.000000077500 -1587.55385720887 -0.000000001045 -1587.55385720892 -0.000000000051 -1587.55385720898 -0.000000000053 -1587.55385721 18 1.580516259816e+03 -8.471644447976e+03 2.925277240459e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353854 IEndB= 353854 NGot= 939524096 MDV= 939297439 LenX= 939297439 LenY= 939186774 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523260 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= 610000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.36D-14 1.00D-09 XBig12= 7.63D+02 1.08D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.36D-14 1.00D-09 XBig12= 1.98D+02 2.57D+00. 150 vectors produced by pass 2 Test12= 2.36D-14 1.00D-09 XBig12= 7.09D-01 9.91D-02. 150 vectors produced by pass 3 Test12= 2.36D-14 1.00D-09 XBig12= 6.07D-04 1.78D-03. 110 vectors produced by pass 4 Test12= 2.36D-14 1.00D-09 XBig12= 9.38D-08 2.59D-05. 15 vectors produced by pass 5 Test12= 2.36D-14 1.00D-09 XBig12= 7.32D-12 1.42D-07. 3 vectors produced by pass 6 Test12= 2.36D-14 1.00D-09 XBig12= 2.98D-15 3.81D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 728 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 311.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 407.220 13.069 365.405 14.712 -5.833 160.443 671.341 39.643 638.430 39.462 -15.321 293.222 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7663.200S 2017-05-16T17:34:49.000+02:00 -100.70661 -18.78547 -14.04596 -14.03811 -13.97790 -10.01266 -9.97580 -9.97167 -9.95855 -9.95644 -9.94848 -9.93430 -9.93310 -9.93199 -9.93059 -9.92764 -9.91538 -9.90954 -9.90816 -9.90733 -9.90470 -9.90023 -9.89881 -9.89833 -9.89809 -9.89771 -9.89508 -9.89135 -9.18562 -7.01140 -6.99759 -6.99735 -0.96054 -0.92479 -0.85659 -0.82767 -0.81015 -0.77154 -0.76601 -0.76024 -0.72437 -0.70354 -0.69673 -0.67801 -0.67577 -0.66805 -0.66504 -0.63199 -0.61604 -0.58877 -0.57092 -0.56614 -0.55634 -0.53983 -0.52608 -0.51661 -0.51179 -0.50585 -0.49582 -0.48010 -0.46282 -0.45204 -0.44630 -0.43609 -0.43127 -0.42598 -0.41645 -0.41214 -0.40550 -0.40041 -0.39924 -0.39780 -0.39028 -0.37978 -0.37337 -0.37111 -0.36884 -0.36377 -0.36241 -0.35838 -0.35122 -0.34821 -0.33636 -0.33175 -0.32437 -0.31498 -0.31038 -0.30912 -0.29609 -0.29144 -0.28413 -0.27845 -0.27303 -0.25873 -0.25113 -0.24051 -0.22743 -0.22345 -0.21804 -0.21114 -0.20792 -0.19445 -0.16830 -0.06275 -0.05724 -0.04082 -0.03517 -0.03253 -0.02833 -0.02409 -0.01860 0.01347 0.03814 0.05513 0.06643 0.07998 0.08528 0.08982 0.09796 0.10114 0.10429 0.10892 0.11355 0.11577 0.11872 0.12260 0.12944 0.13629 0.13778 0.14024 0.14534 0.14739 0.15188 0.15532 0.15782 0.16290 0.16729 0.17151 0.17531 0.18140 0.18403 0.19211 0.19850 0.20069 0.20644 0.21626 0.22125 0.23085 0.23386 0.24064 0.24227 0.25446 0.25673 0.26027 0.26413 0.27137 0.27474 0.27984 0.28298 0.28487 0.28663 0.29210 0.29457 0.30055 0.30722 0.31012 0.31144 0.31353 0.32135 0.32625 0.32860 0.33441 0.33539 0.34277 0.34403 0.34620 0.34843 0.35116 0.35337 0.35480 0.36458 0.36939 0.37422 0.37746 0.37813 0.38025 0.38326 0.38685 0.39136 0.39376 0.39611 0.39835 0.40398 0.40516 0.40891 0.41417 0.41829 0.42407 0.42457 0.42851 0.43252 0.43755 0.44150 0.44533 0.45207 0.45597 0.45852 0.47411 0.47756 0.48143 0.48974 0.50066 0.50139 0.51395 0.51628 0.52052 0.53238 0.54150 0.55914 0.56722 0.57483 0.59170 0.59920 0.60810 0.61193 0.61533 0.62370 0.62813 0.63776 0.63948 0.64658 0.65909 0.66849 0.67670 0.68304 0.69175 0.69896 0.71044 0.72040 0.73499 0.73661 0.74760 0.77544 0.77998 0.79798 0.81061 0.83856 0.84671 0.85557 0.86394 0.88134 0.88244 0.88962 0.90278 0.91410 0.92036 0.92869 0.93380 0.93610 0.94317 0.95333 0.96822 0.97296 0.99507 1.00788 1.01403 1.02063 1.02607 1.03846 1.05380 1.05604 1.06198 1.07074 1.08756 1.10094 1.11310 1.13503 1.14981 1.16100 1.16450 1.17132 1.18770 1.21325 1.21594 1.22103 1.23475 1.27411 1.29374 1.32450 1.32892 1.34439 1.34967 1.39525 1.43768 1.46184 1.48073 1.49274 1.52994 1.56004 1.80926 5.87149 5.90185 5.90597 8.80040 22.25422 22.29806 22.34167 22.39422 22.43791 22.50082 22.53960 22.54965 22.55209 22.56440 22.56774 22.58340 22.60310 22.61929 22.63779 22.66502 22.67464 22.67627 22.69248 22.71954 22.75134 22.78538 22.79068 31.48743 31.53873 31.58099 41.57095 217.70188 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 42 43 44 45 46 47 48 49 50 Cl O N N N C C C C C 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 H H H H H H H -0.058595 -0.265572 -0.473878 -0.519376 -0.107065 0.159747 0.448340 -0.551231 0.428405 0.445040 -0.301255 -0.472371 0.345028 -0.386666 -0.331089 -0.395024 -0.408865 -0.425547 -0.362236 -0.228686 -0.229724 -0.244473 -0.182120 -0.191824 -0.127022 -0.344205 -0.064799 -0.554779 0.230993 0.205721 0.323150 0.321167 0.311320 0.218064 0.249145 0.244105 0.267976 0.222783 0.236047 0.281393 0.224171 0.222755 0.256358 0.257091 0.225732 0.209962 0.213061 0.237353 0.218629 0.222864 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl O N N N C C C C C C C C C C C C C C C C C C C C C C C -0.058595 -0.265572 -0.150728 -0.198209 -0.107065 0.159747 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