Gaussian 09 GINC-KIMIK2133 CBGUSER 000042514 EM64L-G09RevD.01 14-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 317.6870999999998 0 1 AuxInfo=1/0/N:20,21,12,24,22,23,7,18,19,16,13,11,5,15,10,14,17,8,9,6,1,4,3,2/E:(1,2)(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:48ClNNNCC3CC3C3C3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s2;s5;s6;s8;s2s9;s4s7;s3;s6;s9;s8;s13;s1s15s16;s14;s14;s4;s4;s18;s19;s22s23;s5;s5;s7;s7;s10;s11;s11;s12;s12;s12;s13;s15;s16;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11908.inp" -scrdir="/scratch/" chk=000042514.chk nprocshared=8 mem=31GB #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 000042514 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 35 14 14 14 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 1 1 34.9688527 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 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 1.0078250 1.0078250 3 2 2 2 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 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 (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 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 12 13 13 14 14 15 15 16 16 18 18 19 19 20 20 20 21 21 21 22 22 23 23 24 17 3 6 10 5 12 11 20 21 7 25 26 8 13 11 27 28 9 15 10 14 29 30 31 32 33 34 16 35 18 19 17 36 17 37 22 38 23 39 40 41 42 43 44 45 24 46 24 47 48 1.7228 1.419 1.3768 1.3691 1.4716 1.4716 1.4588 1.4638 1.4637 1.5303 1.0969 1.0974 1.3965 1.3994 1.5298 1.0942 1.0989 1.4231 1.409 1.3759 1.4349 1.083 1.0977 1.0975 1.0956 1.0959 1.0956 1.3978 1.0849 1.3954 1.3954 1.3997 1.0852 1.3934 1.088 1.3948 1.0869 1.3949 1.0846 1.0936 1.0962 1.0969 1.0957 1.0961 1.0957 1.3948 1.0861 1.3949 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A84 A85 A86 A87 3 3 6 2 2 5 11 11 20 3 3 3 7 7 25 2 2 8 5 5 5 11 11 27 6 6 9 8 8 10 2 2 9 4 4 4 7 7 30 3 3 3 32 32 33 6 6 16 9 9 18 8 8 17 13 13 17 1 1 15 14 14 22 14 14 23 4 4 4 40 40 41 4 4 4 43 43 44 18 18 24 19 19 24 22 22 23 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 6 10 10 5 12 12 20 21 21 7 25 26 25 26 26 8 13 13 11 27 28 27 28 28 9 15 15 10 14 14 9 29 29 7 30 31 30 31 31 32 33 34 33 34 34 16 35 35 18 19 19 17 36 36 17 37 37 15 16 16 22 38 38 23 39 39 40 41 42 41 42 42 43 44 45 44 45 45 24 46 46 24 47 47 23 48 48 125.5775 124.2491 110.1733 113.4858 113.4743 110.7772 110.5855 110.5964 110.3097 111.9828 109.7379 109.0101 110.446 108.493 107.0261 107.117 130.2216 122.6614 112.9669 112.8125 108.2786 109.9245 107.3187 105.0702 107.067 118.7774 134.1556 107.7128 129.9274 122.3598 107.9299 120.6381 131.4235 110.1842 111.668 109.8889 109.5776 108.3583 107.0614 112.483 110.3996 110.2574 108.4306 108.3068 106.768 117.547 121.7583 120.6947 120.0374 120.032 119.9305 119.1862 121.5159 119.2713 121.0399 118.5599 120.4002 119.4871 119.7245 120.7883 120.039 122.1326 117.8198 120.0256 122.5151 117.367 112.2604 112.4246 110.2281 109.1084 104.8583 107.5888 110.6125 112.1546 110.5712 108.402 106.5245 108.3769 119.9991 120.0327 119.9679 120.0065 120.0329 119.9556 119.9991 120.0024 119.9983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 6 6 10 10 3 3 10 10 3 3 6 6 2 2 2 12 12 12 2 2 2 5 5 5 20 20 20 21 21 21 11 11 11 21 21 21 11 11 11 20 20 20 3 3 3 25 25 25 26 26 26 2 2 13 13 2 2 8 8 5 5 5 27 27 27 28 28 28 6 6 15 15 6 6 9 9 8 8 14 14 8 8 10 10 6 6 35 35 9 9 19 19 9 9 18 18 8 8 36 36 13 13 37 37 14 14 38 38 14 14 39 39 18 18 46 46 19 19 47 47 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 3 3 3 3 6 6 6 6 10 10 10 10 5 5 5 5 5 5 12 12 12 12 12 12 11 11 11 11 11 11 20 20 20 20 20 20 21 21 21 21 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 11 11 11 11 11 11 11 11 11 9 9 9 9 15 15 15 15 10 10 10 10 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 5 12 5 12 8 13 8 13 9 29 9 29 7 25 26 7 25 26 32 33 34 32 33 34 7 30 31 7 30 31 40 41 42 40 41 42 43 44 45 43 44 45 11 27 28 11 27 28 11 27 28 9 15 9 15 16 35 16 35 4 30 31 4 30 31 4 30 31 10 14 10 14 17 36 17 36 2 29 2 29 18 19 18 19 17 37 17 37 22 38 22 38 23 39 23 39 1 16 1 16 1 15 1 15 24 46 24 46 24 47 24 47 23 48 23 48 22 48 22 48 112.5197 -119.8636 -67.6123 60.0044 179.8924 -0.1161 0.0086 -179.9999 -179.8989 1.042 -0.0132 -179.0723 -51.8739 71.1554 -171.9311 179.1212 -57.8495 59.064 -67.7393 53.5239 171.2566 61.2718 -177.465 -59.7323 -61.7485 60.2709 178.9212 175.7561 -62.2246 56.4257 70.8058 -52.6689 -172.699 -166.5314 69.9938 -50.0362 -176.994 61.8544 -59.2362 60.3497 -60.802 178.1075 -179.2295 55.3352 -60.513 58.1427 -67.2926 176.8593 -58.8707 175.694 59.8458 -0.0008 179.9967 -179.9931 0.0044 -179.9995 -0.0385 -0.0091 179.9519 -59.3067 177.4454 60.9507 67.6724 -55.5755 -172.0702 -178.5793 58.1728 -58.3219 -0.0071 -179.9462 179.9959 0.0568 0.0003 178.1098 179.997 -1.8935 0.0124 178.9327 179.957 -1.1226 149.9552 -30.0637 -29.976 150.005 0.0094 179.9621 -179.9521 0.0006 -179.9917 -1.0789 0.0272 178.94 179.9999 -3.5881 -0.019 176.393 -179.8968 0.0001 1.9508 -178.1524 179.8915 -0.0051 -0.0603 -179.957 -0.0229 179.7892 -178.982 0.8301 0.0067 179.2033 -176.5867 2.6099 0.0105 -179.8616 -179.8017 0.3262 -0.0024 179.8697 -179.1997 0.6725 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 267 288 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 48 48 48 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= 19306 NPrTT= 96716 LenC2= 16631 LenP2D= 51294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.01D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00366 0.00568 0.00733 0.00767 0.00848 0.00921 0.01035 0.01576 0.01676 0.01881 0.01950 0.01991 0.02030 0.02041 0.02050 0.02087 0.02110 0.02128 0.02138 0.02146 0.02153 0.02154 0.02156 0.02157 0.02157 0.02158 0.02163 0.02177 0.02245 0.02546 0.02656 0.03440 0.03718 0.04178 0.04543 0.04862 0.05449 0.05619 0.07048 0.07074 0.07109 0.07488 0.07501 0.07624 0.08249 0.09356 0.09566 0.12199 0.12599 0.13045 0.15004 0.15707 0.15976 0.15977 0.15992 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16009 0.16011 0.16023 0.16037 0.16058 0.16082 0.16197 0.17802 0.18006 0.18781 0.19045 0.20515 0.21931 0.22000 0.22009 0.22185 0.22516 0.23505 0.24367 0.24760 0.24930 0.25014 0.25064 0.25238 0.25769 0.26708 0.28520 0.29390 0.31103 0.33768 0.33944 0.33965 0.33988 0.34053 0.34100 0.34118 0.34133 0.34153 0.34169 0.34185 0.34231 0.34380 0.34575 0.34793 0.35062 0.35128 0.35200 0.35259 0.35271 0.35318 0.35392 0.35421 0.35555 0.35719 0.35783 0.36407 0.36699 0.38908 0.40015 0.40129 0.41467 0.41732 0.42164 0.42390 0.43079 0.44117 0.45348 0.45783 0.46146 0.46363 0.46469 0.46627 0.46979 0.47551 0.50055 0.56485 RFO step: Lambda=-1.51415446D-08. 1 2 0.00054326 0.00000013 0.00000008 0.00000002 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 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 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 3.46440 2.69952 2.64721 2.65379 2.82970 2.81161 2.80696 2.79500 2.79307 2.90510 2.10361 2.09121 2.72124 2.66390 2.91799 2.08931 2.09121 2.76004 2.68813 2.64832 2.79041 2.05703 2.11994 2.09429 2.10543 2.08212 2.08533 2.66151 2.06596 2.69196 2.69095 2.64809 2.06477 2.68562 2.06651 2.66515 2.07235 2.66697 2.06970 2.08512 2.11663 2.08709 2.08777 2.11691 2.08798 2.67383 2.07136 2.67235 2.07114 2.07034 2.14903 2.22968 1.90429 1.95425 1.94089 1.97902 1.97371 1.94815 1.94702 1.95970 1.95911 1.84928 1.90869 1.91499 1.86880 1.87271 2.26238 2.14793 1.95586 1.91649 1.91227 1.92363 1.89693 1.85585 1.87628 2.06963 2.33665 1.85385 2.24089 2.18844 1.91759 2.11420 2.25029 1.98152 1.94409 1.87291 1.89437 1.90435 1.86256 1.98064 1.90409 1.89013 1.89882 1.89262 1.89595 2.05312 2.10642 2.12365 2.10677 2.11824 2.05810 2.05269 2.12523 2.10501 2.08479 2.10699 2.09138 2.06933 2.05588 2.15797 2.11371 2.08113 2.08800 2.11146 2.08636 2.08458 1.93260 1.97083 1.90885 1.88470 1.87814 1.88587 1.91432 1.97873 1.91613 1.88218 1.88584 1.88409 2.09981 2.08937 2.09390 2.10185 2.08713 2.09417 2.08138 2.10071 2.10109 2.07566 -1.97349 -1.04323 1.19079 -3.12418 0.03668 -0.00158 -3.12390 3.11681 0.02140 -0.00467 -3.10009 -1.07517 1.08363 3.11773 2.99443 -1.12995 0.90414 -1.21470 0.90545 2.96614 1.00590 3.12604 -1.09646 -1.15054 0.99428 3.02694 2.92016 -1.21821 0.81446 1.07104 -1.04483 3.13785 -2.99907 1.16825 -0.93225 -3.06484 1.11346 -0.99518 0.99142 -1.11347 3.06107 3.07254 0.92860 -1.10359 0.88584 -1.25809 2.99290 -1.15906 2.98018 0.94799 0.00691 -3.10191 3.13080 0.02198 3.11316 -0.02608 -0.00648 3.13746 -1.01279 3.09846 1.07510 1.12710 -1.04483 -3.06820 -3.12870 0.98255 -1.04081 -0.00960 3.13250 3.09207 -0.04902 -0.01918 3.09832 -3.11741 0.00010 0.00879 3.09957 -3.13328 -0.04250 2.56380 -0.59129 -0.57720 2.55090 -0.01084 3.13866 3.12838 -0.00531 3.12130 -0.04853 -0.00726 3.10610 -3.12930 -0.03033 -0.00084 3.09814 3.14030 0.00240 0.02251 -3.11539 -3.12470 0.01323 0.00907 -3.13619 0.01157 3.13761 -3.10167 0.02437 0.00467 3.13705 -3.09434 0.03804 -0.00756 3.13252 -3.13356 0.00652 -0.00047 -3.14055 -3.13281 0.01030 0.00004 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 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0.00012 0.00010 0.00009 0.00016 0.00008 0.00012 0.00007 0.00004 0.00008 0.00004 0.00033 0.00038 0.00040 0.00033 0.00038 0.00040 -0.00003 -0.00004 0.00001 -0.00007 -0.00007 -0.00003 0.00032 0.00038 0.00032 0.00029 0.00036 0.00029 0.00028 0.00035 0.00028 -0.00002 0.00009 -0.00007 0.00003 -0.00007 -0.00006 0.00000 0.00001 -0.00019 -0.00019 -0.00022 -0.00027 -0.00027 -0.00030 -0.00017 -0.00016 -0.00020 0.00006 0.00001 -0.00007 -0.00013 -0.00004 -0.00007 0.00010 0.00008 -0.00009 -0.00012 -0.00003 -0.00007 0.00021 0.00020 0.00014 0.00013 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00007 -0.00002 -0.00006 0.00001 0.00003 0.00001 0.00002 0.00000 0.00002 0.00002 0.00005 0.00003 0.00001 0.00003 0.00001 0.00002 0.00002 0.00006 0.00007 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00007 -0.00002 -0.00002 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00000 -0.00004 -0.00001 0.00001 -0.00002 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0.00000 0.00008 0.00011 0.00001 0.00004 -0.00005 -0.00003 0.00001 0.00004 0.00006 0.00017 0.00000 0.00011 -0.00008 -0.00023 -0.00014 -0.00012 -0.00026 -0.00018 0.00010 0.00008 0.00006 0.00011 0.00010 0.00008 -0.00013 -0.00010 -0.00008 -0.00006 -0.00003 -0.00001 0.00044 0.00039 0.00038 0.00037 0.00032 0.00031 -0.00013 -0.00015 -0.00015 -0.00004 -0.00006 -0.00006 -0.00065 -0.00058 -0.00055 -0.00051 -0.00044 -0.00042 -0.00059 -0.00052 -0.00050 -0.00002 0.00003 -0.00004 0.00001 -0.00003 -0.00007 0.00000 -0.00004 -0.00013 -0.00016 -0.00016 -0.00018 -0.00022 -0.00021 -0.00018 -0.00022 -0.00021 0.00001 -0.00002 -0.00005 -0.00007 -0.00001 0.00001 0.00006 0.00008 -0.00001 -0.00013 0.00002 -0.00010 0.00014 0.00019 0.00010 0.00016 0.00000 -0.00003 0.00004 0.00001 0.00003 0.00004 -0.00002 -0.00001 -0.00003 -0.00005 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00004 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00003 0.00000 0.00002 0.00000 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0.00003 0.00002 0.00000 0.00003 0.00000 0.00003 0.00004 0.00001 0.00007 0.00004 0.00001 0.00002 0.00005 0.00006 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 3.46458 2.69947 2.64721 2.65381 2.82971 2.81158 2.80699 2.79503 2.79311 2.90511 2.10360 2.09120 2.72125 2.66389 2.91793 2.08929 2.09119 2.76008 2.68812 2.64828 2.79036 2.05703 2.11994 2.09429 2.10544 2.08211 2.08533 2.66150 2.06596 2.69201 2.69095 2.64807 2.06477 2.68561 2.06649 2.66512 2.07234 2.66696 2.06969 2.08512 2.11663 2.08706 2.08775 2.11690 2.08797 2.67384 2.07135 2.67233 2.07114 2.07033 2.14902 2.22972 1.90426 1.95425 1.94091 1.97906 1.97369 1.94810 1.94703 1.95963 1.95907 1.84929 1.90867 1.91506 1.86885 1.87273 2.26234 2.14795 1.95581 1.91644 1.91226 1.92358 1.89704 1.85591 1.87626 2.06962 2.33668 1.85385 2.24084 2.18849 1.91762 2.11417 2.25029 1.98147 1.94409 1.87289 1.89445 1.90435 1.86254 1.98066 1.90410 1.89016 1.89879 1.89258 1.89597 2.05313 2.10639 2.12366 2.10677 2.11827 2.05807 2.05265 2.12528 2.10500 2.08473 2.10707 2.09136 2.06930 2.05584 2.15804 2.11372 2.08109 2.08803 2.11147 2.08633 2.08460 1.93261 1.97082 1.90880 1.88470 1.87817 1.88590 1.91433 1.97873 1.91610 1.88219 1.88587 1.88408 2.09982 2.08937 2.09389 2.10187 2.08711 2.09417 2.08137 2.10071 2.10110 2.07578 -1.97330 -1.04313 1.19098 -3.12421 0.03674 -0.00160 -3.12384 3.11690 0.02162 -0.00459 -3.09987 -1.07520 1.08349 3.11764 2.99433 -1.13016 0.90399 -1.21454 0.90558 2.96632 1.00611 3.12623 -1.09622 -1.15060 0.99429 3.02693 2.92014 -1.21816 0.81448 1.07181 -1.04406 3.13863 -2.99837 1.16896 -0.93154 -3.06500 1.11327 -0.99533 0.99131 -1.11360 3.06098 3.07221 0.92840 -1.10383 0.88563 -1.25817 2.99278 -1.15937 2.98001 0.94778 0.00688 -3.10179 3.13068 0.02202 3.11306 -0.02621 -0.00648 3.13743 -1.01311 3.09812 1.07472 1.12665 -1.04531 -3.06871 -3.12905 0.98217 -1.04122 -0.00952 3.13249 3.09195 -0.04922 -0.01923 3.09827 -3.11725 0.00025 0.00870 3.09932 -3.13330 -0.04267 2.56415 -0.59090 -0.57696 2.55119 -0.01085 3.13861 3.12839 -0.00534 3.12130 -0.04857 -0.00730 3.10602 -3.12931 -0.03035 -0.00081 3.09816 3.14030 0.00243 0.02250 -3.11536 -3.12466 0.01323 0.00914 -3.13615 0.01158 3.13763 -3.10162 0.02443 0.00468 3.13706 -3.09433 0.03806 -0.00754 3.13252 -3.13355 0.00651 -0.00050 -3.14055 -3.13285 0.01028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000005 0.002702 0.000543 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.246135e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 12 13 13 14 14 15 15 16 16 18 18 19 19 20 20 20 21 21 21 22 22 23 23 24 17 3 6 10 5 12 11 20 21 7 25 26 8 13 11 27 28 9 15 10 14 29 30 31 32 33 34 16 35 18 19 17 36 17 37 22 38 23 39 40 41 42 43 44 45 24 46 24 47 48 1.8333 1.4285 1.4008 1.4043 1.4974 1.4878 1.4854 1.479 1.478 1.5373 1.1132 1.1066 1.44 1.4097 1.5441 1.1056 1.1066 1.4606 1.4225 1.4014 1.4766 1.0885 1.1218 1.1083 1.1141 1.1018 1.1035 1.4084 1.0933 1.4245 1.424 1.4013 1.0926 1.4212 1.0935 1.4103 1.0966 1.4113 1.0952 1.1034 1.1201 1.1044 1.1048 1.1202 1.1049 1.4149 1.0961 1.4141 1.096 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A84 A85 A86 A87 3 3 6 2 2 5 11 11 20 3 3 3 7 7 25 2 2 8 5 5 5 11 11 27 6 6 9 8 8 10 2 2 9 4 4 4 7 7 30 3 3 3 32 32 33 6 6 16 9 9 18 8 8 17 13 13 17 1 1 15 14 14 22 14 14 23 4 4 4 40 40 41 4 4 4 43 43 44 18 18 24 19 19 24 22 22 23 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 6 10 10 5 12 12 20 21 21 7 25 26 25 26 26 8 13 13 11 27 28 27 28 28 9 15 15 10 14 14 9 29 29 7 30 31 30 31 31 32 33 34 33 34 34 16 35 35 18 19 19 17 36 36 17 37 37 15 16 16 22 38 38 23 39 39 40 41 42 41 42 42 43 44 45 44 45 45 24 46 46 24 47 47 23 48 48 123.1306 127.7514 109.1077 111.9702 111.2048 113.3893 113.085 111.6206 111.5559 112.2825 112.2489 105.9557 109.3597 109.721 107.0741 107.2982 129.6249 123.0675 112.0626 109.8066 109.5648 110.2158 108.6863 106.3323 107.5031 118.581 133.8801 106.218 128.3934 125.3887 109.8701 121.1345 128.9322 113.5326 111.3879 107.3097 108.5396 109.1109 106.7166 113.4825 109.0963 108.2963 108.7945 108.4394 108.6299 117.6349 120.689 121.6759 120.7091 121.3661 117.9205 117.6103 121.7668 120.6083 119.4494 120.7216 119.8274 118.564 117.7933 123.6424 121.1066 119.2401 119.6336 120.9779 119.5398 119.4377 110.7296 112.9203 109.3691 107.9856 107.6096 108.0525 109.6826 113.3728 109.7864 107.8407 108.0506 107.9504 120.3105 119.712 119.9714 120.427 119.5837 119.9871 119.2544 120.3618 120.3838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 6 6 10 10 3 3 10 10 3 3 6 6 2 2 2 12 12 12 2 2 2 5 5 5 20 20 20 21 21 21 11 11 11 21 21 21 11 11 11 20 20 20 3 3 3 25 25 25 26 26 26 2 2 13 13 2 2 8 8 5 5 5 27 27 27 28 28 28 6 6 15 15 6 6 9 9 8 8 14 14 8 8 10 10 6 6 35 35 9 9 19 19 9 9 18 18 8 8 36 36 13 13 37 37 14 14 38 38 14 14 39 39 18 18 46 46 19 19 47 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 3 3 3 3 6 6 6 6 10 10 10 10 5 5 5 5 5 5 12 12 12 12 12 12 11 11 11 11 11 11 20 20 20 20 20 20 21 21 21 21 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 13 13 13 13 11 11 11 11 11 11 11 11 11 9 9 9 9 15 15 15 15 10 10 10 10 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 5 12 5 12 8 13 8 13 9 29 9 29 7 25 26 7 25 26 32 33 34 32 33 34 7 30 31 7 30 31 40 41 42 40 41 42 43 44 45 43 44 45 11 27 28 11 27 28 11 27 28 9 15 9 15 16 35 16 35 4 30 31 4 30 31 4 30 31 10 14 10 14 17 36 17 36 2 29 2 29 18 19 18 19 17 37 17 37 22 38 22 38 23 39 23 39 1 16 1 16 1 15 1 15 24 46 24 46 24 47 24 47 23 48 23 48 22 48 22 118.9268 -113.0728 -59.7729 68.2274 -179.0023 2.1016 -0.0903 -178.9864 178.5803 1.2259 -0.2673 -177.6218 -61.6026 62.0876 178.6325 171.5682 -64.7416 51.8033 -69.5971 51.8783 169.947 57.6336 179.109 -62.8223 -65.9212 56.9678 173.4311 167.3127 -69.7983 46.665 61.3659 -59.8644 179.7854 -171.8338 66.936 -53.4142 -175.6021 63.7964 -57.0199 56.8041 -63.7974 175.3863 176.0434 53.2048 -63.2313 50.7551 -72.0835 171.4804 -66.4095 170.7519 54.3158 0.3961 -177.7263 179.3815 1.2591 178.371 -1.4944 -0.3712 179.7633 -58.0284 177.529 61.5985 64.5782 -59.8645 -175.7949 -179.2612 56.2962 -59.6343 -0.55 179.4788 177.1623 -2.8089 -1.0988 177.5209 -178.6142 0.0056 0.5038 177.5925 -179.524 -2.4352 146.8947 -33.8782 -33.0713 146.1557 -0.6208 179.8317 179.2432 -0.3043 178.8371 -2.7808 -0.4159 177.9662 -179.2958 -1.7378 -0.0479 177.5101 179.9262 0.1377 1.2896 -178.4989 -179.0321 0.7579 0.5195 -179.6905 0.6631 179.772 -177.7127 1.3962 0.2678 179.74 -177.2927 2.1795 -0.4333 179.4799 -179.5399 0.3733 -0.0268 -179.94 -179.4969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 317.6870999999998 AuxInfo=1/0/N:20,21,12,24,22,23,7,18,19,16,13,11,5,15,10,14,17,8,9,6,1,4,3,2/E:(1,2)(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:48ClNNNCC3CC3C3C3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s2;s5;s6;s8;s2s9;s4s7;s3;s6;s9;s8;s13;s1s15s16;s14;s14;s4;s4;s18;s19;s22s23;s5;s5;s7;s7;s10;s11;s11;s12;s12;s12;s13;s15;s16;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.841971 0.000000 6.910125 1.418964 0.000000 9.239215 4.671207 4.326788 0.000000 7.790143 2.417285 1.471565 2.967955 0.000000 4.486657 1.376761 2.486387 5.526698 3.479811 0.000000 7.250143 2.870283 2.488627 2.451199 1.530305 3.467501 0.000000 4.008114 2.230998 3.608761 6.071376 4.478041 1.396474 4.366384 0.000000 5.307193 2.219788 3.588182 5.629372 4.289193 2.267533 4.408420 1.423054 0.000000 6.256262 1.369096 2.464661 4.744108 3.105579 2.251657 3.568708 2.260466 1.375929 0.000000 8.495065 4.316635 3.855104 1.458800 2.551281 4.952723 1.529790 5.721922 5.623795 4.788106 0.000000 7.873033 2.417183 1.471633 5.223182 2.422320 3.529278 3.794474 4.499949 4.259683 3.046282 4.973437 0.000000 4.008419 2.518375 3.107180 6.205969 4.071369 1.399439 3.871826 2.453144 3.611900 3.621661 5.333921 4.165880 0.000000 5.935635 3.592315 4.889839 6.343753 5.452192 3.676188 5.554461 2.589399 1.434871 2.462812 6.588170 5.400139 4.972831 0.000000 2.702080 3.557653 4.861940 7.186130 5.733384 2.414535 5.418765 1.409022 2.608446 3.655185 6.728215 5.776037 2.830598 3.326719 0.000000 2.700023 3.722948 4.486899 7.285020 5.407462 2.391972 5.016110 2.800242 4.193994 4.597178 6.390310 5.504963 1.397781 5.365513 2.428442 0.000000 1.722814 4.121480 5.199590 7.717575 6.106155 2.763863 5.679332 2.422404 3.812509 4.612588 7.009756 6.181302 2.429785 4.699417 1.399711 1.393383 0.000000 7.218636 4.244750 5.343106 6.718119 5.864381 4.656793 6.240253 3.770258 2.451634 2.934878 7.184021 5.523629 6.014030 1.395406 4.615875 6.549474 5.967118 0.000000 5.579716 4.632069 5.992808 7.040947 6.479825 4.403722 6.306757 3.106460 2.451577 3.671176 7.249692 6.666056 5.528331 1.395417 3.298083 5.611050 4.670279 2.416078 0.000000 8.622843 4.495167 4.602305 1.463779 3.539344 5.221220 2.886744 5.433868 4.863561 4.247862 2.402571 5.583284 6.081079 5.346134 6.471027 7.004765 7.176580 5.772001 5.876877 0.000000 10.529147 6.131712 5.710892 1.463742 4.289784 6.966947 3.757762 7.494377 7.034733 6.176500 2.402700 6.520034 7.579124 7.648915 8.561783 8.622351 9.065520 7.958875 8.266883 2.402615 0.000000 8.054289 5.627407 6.720970 7.703540 7.162379 5.976598 7.479034 4.965804 3.729232 4.308672 8.303909 6.864000 7.308936 2.416849 5.598689 7.725083 6.988550 1.394782 2.789864 6.633418 8.832195 0.000000 6.625562 5.925008 7.248179 7.986526 7.674376 5.781622 7.534567 4.482726 3.729170 4.840267 8.360717 7.812802 6.914862 2.416768 4.573538 6.947412 5.919985 2.789628 1.394865 6.724746 9.110603 2.415961 0.000000 7.795339 6.341286 7.560778 8.286708 7.971961 6.449103 8.052967 5.253536 4.225573 5.096283 8.837429 7.898072 7.697054 2.790702 5.581345 7.897041 6.968540 2.415860 2.416086 7.067855 9.372103 1.394825 1.394899 0.000000 8.383073 2.772649 2.111598 2.630013 1.096865 4.015802 2.172017 4.763744 4.238583 2.965271 2.795382 2.652522 4.862322 5.186622 6.103939 6.163919 6.687594 5.384621 6.277231 3.092650 3.931392 6.601217 7.347403 7.488052 0.000000 8.573838 3.343303 2.102813 3.312505 1.097393 4.337032 2.147427 5.456513 5.339883 4.126202 2.771020 2.651298 4.699192 6.518830 6.672273 6.058107 6.911509 6.869208 7.570453 4.230859 4.398085 8.165309 8.763398 9.026505 1.764167 0.000000 6.512337 2.556976 2.755105 2.766147 2.199403 2.949956 1.094151 3.577993 3.617223 3.037158 2.162923 4.136910 3.545947 4.694882 4.577179 4.535816 4.971382 5.514859 5.318560 2.608694 4.127541 6.709493 6.549055 7.159286 2.595768 3.081503 0.000000 6.881715 3.181715 2.726464 3.379036 2.145733 3.445246 1.098867 4.523429 4.885342 4.171097 2.132746 4.079932 3.430869 6.148654 5.401515 4.518616 5.385173 6.957334 6.831857 3.873771 4.528258 8.237152 8.131431 8.758342 3.063603 2.454126 1.740658 0.000000 7.332366 2.135045 2.730305 4.468439 3.071703 3.268944 3.792642 3.328049 2.244486 1.082962 4.793921 2.972779 4.591020 2.888328 4.706734 5.646120 5.695191 2.882931 4.181971 4.033680 5.827087 4.173638 5.157121 5.153784 2.569457 4.018108 3.429661 4.576425 0.000000 8.340270 4.915285 4.644490 2.124960 3.491423 5.302929 2.161131 5.977674 6.021705 5.394045 1.097672 5.887946 5.548804 6.943935 6.805641 6.422840 6.993920 7.680861 7.414593 2.681507 2.697221 8.747339 8.514425 9.124983 3.805863 3.756192 2.465750 2.444415 5.533492 0.000000 9.200361 4.894292 4.137703 2.102823 2.785427 5.579544 2.145294 6.509778 6.462011 5.510128 1.097478 5.094181 5.811173 7.499220 7.533640 6.930626 7.705256 8.034735 8.240870 3.358319 2.624356 9.194022 9.374634 9.807802 3.136976 2.553543 3.052948 2.426750 5.460593 1.765285 0.000000 8.449249 2.784159 2.144547 5.103740 2.720205 4.060395 4.149580 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8.199663 8.140489 6.622742 8.294405 5.374888 4.336951 5.266243 8.899814 8.227586 7.872391 2.860426 5.678248 8.058783 7.068089 2.450576 2.452156 7.025601 9.257071 1.414931 1.414146 0.000000 8.521795 2.749105 2.178005 2.607843 1.113184 4.026868 2.176488 4.771232 4.217956 2.917758 2.726017 2.832563 4.909384 5.215695 6.139495 6.221557 6.709150 5.490779 6.302209 3.214080 3.835915 6.716168 7.398394 7.587355 0.000000 8.796049 3.341047 2.092340 3.464202 1.106618 4.399047 2.176248 5.534341 5.386407 4.120035 2.853715 2.631130 4.804626 6.609263 6.787044 6.185328 7.015586 7.011774 7.674094 4.457704 4.466753 8.315605 8.884674 9.178107 1.785261 0.000000 6.746466 2.599203 2.724773 2.839829 2.176594 3.015420 1.105613 3.700721 3.755032 3.125192 2.187835 4.163383 3.603741 4.886551 4.738876 4.631498 5.086703 5.773423 5.504489 2.811994 4.246984 6.978467 6.761823 7.420030 2.591462 3.086924 0.000000 7.364094 3.391987 2.799047 3.466603 2.174243 3.746178 1.106622 4.853873 5.172110 4.375985 2.168849 4.127492 3.769577 6.459929 5.787803 4.888609 5.760043 7.308302 7.147912 4.060450 4.607494 8.587018 8.454627 9.108871 3.088797 2.471759 1.770624 0.000000 7.460371 2.176651 2.848699 4.309070 3.076058 3.311914 3.855417 3.357641 2.250818 1.088535 4.708767 3.199031 4.646494 2.962515 4.748587 5.706408 5.714212 3.043092 4.258610 4.015521 5.616119 4.342191 5.268266 5.311802 2.509321 3.991218 3.499861 4.721116 0.000000 8.786980 5.008894 4.692918 2.163377 3.511538 5.483767 2.178168 6.162590 6.130942 5.443375 1.121823 5.971457 5.812400 7.057259 7.077435 6.745994 7.299795 7.828419 7.520299 2.741470 2.817258 8.880922 8.616573 9.249399 3.771272 3.840412 2.512214 2.465666 5.508879 0.000000 9.664656 4.979444 4.211414 2.100993 2.807048 5.778552 2.175576 6.687339 6.531496 5.512847 1.108253 5.179309 6.128202 7.559696 7.798037 7.298787 8.024758 8.111150 8.304706 3.401085 2.565219 9.247502 9.423341 9.861003 3.056558 2.655967 3.095107 2.490003 5.368230 1.789395 0.000000 8.489930 2.804306 2.185415 5.280157 2.794866 4.051807 4.264985 4.841954 4.349937 3.059122 5.259120 1.114143 4.870443 5.381831 6.173109 6.178424 6.695968 5.357633 6.734839 5.718115 6.429750 6.659270 7.811331 7.788233 2.679088 2.988747 4.532059 4.769409 2.741214 6.264121 5.411310 0.000000 7.343931 2.595948 2.121385 6.333452 3.435333 3.320393 4.636572 4.305735 4.332366 3.371199 5.958921 1.101810 3.761209 5.570739 5.408189 4.974181 5.643131 5.828119 6.819397 6.680297 7.615101 7.198297 8.021467 8.195073 3.816876 3.647399 4.782503 4.795021 3.621140 6.804856 6.155541 1.801746 0.000000 8.600638 3.338613 2.112405 5.640636 2.751329 4.315013 4.110896 5.489611 5.427450 4.200655 5.176192 1.103510 4.629310 6.688230 6.686789 5.987880 6.851795 6.914501 7.937250 6.365733 6.724169 8.273859 9.146955 9.304533 3.225597 2.420174 4.660078 4.215843 4.172221 6.116461 5.072289 1.799115 1.791240 0.000000 4.984516 2.864539 2.864260 6.316570 3.885950 2.180717 3.849382 3.491458 4.515373 4.191294 5.348935 3.750424 1.093258 5.962646 3.983735 2.189960 3.448000 6.947053 6.647325 6.471157 7.676536 8.302656 8.053381 8.797858 4.811222 4.313601 3.700300 3.349908 5.040308 5.648567 5.744593 4.736817 3.556605 4.101330 0.000000 2.912397 4.490247 5.851306 7.893550 6.708147 3.468029 6.511319 2.203151 3.012657 4.283078 7.697267 6.640535 3.982528 3.229463 1.092630 3.470381 2.171795 4.496051 2.883884 7.044364 9.306723 5.271344 3.981582 5.066383 6.897515 7.709218 5.542393 6.740403 5.250802 7.817272 8.629006 6.936380 6.274299 7.617279 5.075666 0.000000 2.899161 4.698823 5.215802 8.208525 6.214920 3.414777 5.866682 3.941888 5.370108 5.687692 7.266443 6.070557 2.180162 6.552428 3.462634 1.093548 2.182104 7.759455 6.784022 8.028049 9.584693 8.942714 8.108893 9.104435 7.035525 6.778650 5.379529 5.352183 6.726651 7.280262 7.829375 6.966556 5.637014 6.544510 2.541176 4.349814 0.000000 7.797340 4.145295 5.127419 6.512557 5.608711 4.764103 6.306221 4.088444 2.732751 2.831246 7.111963 5.139142 6.131521 2.181297 5.091572 6.818843 6.350799 1.096638 3.436037 5.861033 7.696858 2.172819 3.914085 3.440737 5.012119 6.490993 5.749473 7.138250 2.543853 7.807637 7.845708 4.528921 5.142523 6.185489 6.793605 5.111776 7.893697 0.000000 4.947663 4.780192 6.163833 6.930617 6.590079 4.282554 6.284390 2.942981 2.750058 4.043461 7.112140 7.058068 5.235460 2.182923 2.830256 5.144708 4.091057 3.436712 1.095238 5.780550 8.203512 3.914933 2.170410 3.438979 6.464183 7.688773 5.225616 6.817496 4.703236 7.200282 8.156604 7.080400 6.996786 8.080662 6.249212 2.286498 6.116820 4.346896 0.000000 7.887930 3.656954 4.071233 2.135503 3.283194 4.338578 2.756742 4.409350 3.765439 3.255340 2.755540 5.194836 5.351371 4.294712 5.510149 6.256709 6.298859 4.890741 4.828995 1.103395 3.403514 5.827630 5.782187 6.233292 2.842235 4.218408 2.195353 3.761088 3.138991 3.114699 3.771837 5.086905 5.898080 5.834818 5.675735 5.987344 7.154324 4.980662 4.818057 0.000000 8.826114 5.261163 5.511734 2.175433 4.484047 5.768664 3.513575 5.859915 5.399484 5.023030 2.784666 6.724921 6.553457 5.812514 6.757441 7.334420 7.405076 6.458300 6.044796 1.120071 2.808214 7.214086 6.853863 7.404443 4.171936 5.209485 3.133118 4.312952 4.929540 2.579232 3.749409 6.688208 7.493737 7.209229 6.794986 7.185936 8.107378 6.660524 5.865301 1.798685 0.000000 9.585762 5.238288 5.474504 2.119173 4.435306 6.066798 4.060168 6.069736 5.208476 4.653622 3.419676 6.386993 7.111732 5.403883 7.168434 8.038075 8.038182 5.657065 5.874529 1.104438 2.640509 6.313888 6.517135 6.725746 3.707418 5.145794 3.808541 5.091165 4.192137 3.752755 4.209762 6.055810 7.207920 6.925155 7.378982 7.529226 8.932448 5.710231 6.026240 1.781744 1.800288 0.000000 11.438405 6.566651 6.284360 2.122527 4.898162 7.573012 4.635981 7.924472 7.161302 6.286963 3.406037 7.018569 8.436658 7.564438 9.113544 9.532923 9.811237 7.699021 8.187951 2.671437 1.104799 8.409682 8.867165 8.976501 4.217925 5.126232 4.934485 5.519619 5.686439 3.822682 3.581732 6.679447 8.028927 7.213051 8.415825 9.626584 10.313093 7.519909 8.329718 3.648881 3.147199 2.386660 0.000000 11.065896 6.779385 6.467513 2.180173 5.050395 7.554365 4.283839 8.005521 7.533862 6.769340 2.794606 7.461298 8.181769 8.098147 9.047649 9.174655 9.547088 8.524319 8.559002 2.789435 1.120221 9.320908 9.360346 9.723887 4.731164 5.248528 4.603563 4.918941 6.429446 2.701653 2.964481 7.383080 8.443149 7.587233 8.093701 9.622762 9.826439 8.467185 8.468359 3.826190 2.691116 3.067281 1.798282 0.000000 11.442964 6.448678 5.823368 2.123921 4.329123 7.447346 4.047212 8.104717 7.578872 6.543754 2.679862 6.544039 8.074668 8.284858 9.304243 9.251174 9.781119 8.550937 9.015159 3.400383 1.104909 9.465589 9.893916 10.109250 3.961023 4.218324 4.702988 4.687107 6.059463 3.178167 2.312355 6.400546 7.608278 6.488408 7.828545 9.985416 9.900626 8.264188 9.047632 4.235148 3.823118 3.641980 1.788265 1.799625 0.000000 9.170925 6.516681 7.562831 8.161318 7.888921 6.968449 8.415302 5.993157 4.693430 5.148853 9.000178 7.619751 8.320519 3.456884 6.657654 8.789144 8.032574 2.173232 3.916481 7.242534 9.149283 1.096114 3.436329 2.180157 7.173497 8.796030 7.753777 9.316030 4.836508 9.583443 9.809484 6.940057 7.620201 8.646960 9.096976 6.293322 9.867440 2.495961 5.011033 6.511733 7.899462 6.802830 8.745707 9.824014 9.856128 0.000000 6.876590 6.939005 8.305496 8.541776 8.632430 6.640814 8.423345 5.265690 4.700111 5.907765 9.036233 9.024841 7.672188 3.455034 5.113777 7.544382 6.370816 3.913824 2.172619 7.225939 9.629175 3.436453 1.096002 2.179527 8.276805 9.731437 7.397783 9.092360 6.260491 9.134373 10.094605 8.821571 8.966085 10.090710 8.689151 4.290454 8.491330 5.010066 2.490940 6.429585 7.294221 7.124042 9.504461 9.878534 10.568035 4.345921 0.000000 8.801012 7.631087 8.882327 9.075247 9.175190 7.714473 9.319607 6.450268 5.432523 6.339464 9.851288 9.268976 8.952281 3.955998 6.676419 9.093612 8.050713 3.444250 3.445717 7.861133 10.049574 2.183896 2.183423 1.095575 8.576200 10.204085 8.446861 10.154758 6.324829 10.178822 10.814847 8.782649 9.237232 10.341171 9.887443 5.985548 10.124965 4.345750 4.343321 7.143428 8.200696 7.466196 9.690313 10.489585 10.928314 2.516294 2.516086 0.000000 0.2106268 0.1481251 0.1067284 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= 277 277 278 278 279 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 19306 NPrTT= 96716 LenC2= 16525 LenP2D= 50677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.74D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 278 278 278 278 278 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1398.96916829469 -1399.07558239661 -0.106414101919 -1399.32262875519 -0.247046358590 -1399.31364988525 0.008978869944 -1399.40132580833 -0.087675923076 -1399.40464659291 -0.003320784584 -1399.40489614350 -0.000249550585 -1399.40496087860 -0.000064735104 -1399.40533230195 -0.000371423350 -1399.40533191178 0.000000390170 -1399.40533294752 -0.000001035735 -1399.40533323343 -0.000000285920 -1399.40533328501 -0.000000051578 -1399.40533328669 -0.000000001681 -1399.40533328685 -0.000000000158 -1399.40533328686 -0.000000000005 -1399.40533328682 0.000000000040 -1399.40533329 17 1.394928211423e+03 -7.570821017725e+03 2.629171130928e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=979471472. IVT= 285638 IEndB= 285638 NGot= 4160749568 MDV= 3194376985 LenX= 3194376985 LenY= 3194288928 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.59890595e+00 -8.76906496e-01 -4.74525761e-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 17 7 7 7 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 1 1 -0.031393044 0.026675904 0.023168344 0.032077204 0.002711421 -0.020379144 0.005654307 0.020691955 -0.004647116 0.003896547 -0.009186750 -0.002232155 -0.002689527 -0.003493704 0.014982033 0.020778929 0.023554283 -0.004396926 0.005486311 0.012739510 0.002938238 -0.020877869 0.003058280 0.014648494 -0.005008619 -0.016691817 -0.001471161 0.004874597 -0.008900299 -0.005986990 -0.005033158 0.005364498 -0.016456555 -0.008848893 0.008005225 -0.003489418 0.003182767 0.002585367 -0.001477758 0.000991366 0.010106916 0.001984564 -0.008619044 0.001941123 0.003188114 0.018071478 0.015243073 -0.004933233 0.012297579 -0.034256768 -0.015745703 -0.003305346 -0.014723330 -0.010022679 -0.011427077 -0.003312845 0.013910272 -0.005045385 -0.013164058 -0.007082090 0.004518664 -0.005538177 -0.008213222 0.001890782 -0.006682022 -0.006572533 -0.004949360 -0.000024810 0.007584497 -0.011135674 -0.011263734 0.002855021 0.002776942 -0.012350038 0.001218070 0.002683225 0.003255142 -0.004712915 -0.006315457 -0.002993576 -0.000857520 -0.000110836 0.006734808 -0.000398958 -0.000829837 -0.003857354 0.000407541 -0.000912254 0.004636692 0.014392477 0.007167464 -0.000821612 -0.002141026 -0.000456466 -0.012054007 -0.004036629 -0.004709477 0.002010274 -0.000759951 0.005935885 0.001454573 0.001559917 0.004902855 0.001128342 -0.002623926 -0.004487871 -0.002394665 0.001647135 -0.000723235 0.004803021 0.001695878 0.004345641 0.004237684 -0.004218147 0.003724104 0.006792418 0.001475797 -0.004370131 0.005240590 -0.002635108 -0.003380954 0.004820140 0.013368813 0.002936342 -0.005687019 0.000482015 -0.001856887 -0.005853614 -0.000101226 0.002680845 0.001410491 0.014773887 0.004628884 0.003972314 -0.002429114 -0.000493111 -0.005027567 -0.004513592 -0.003900002 0.000070426 0.005407483 -0.004623204 -0.004966705 0.000846205 0.034256768 0.009473863 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1399.43063366019 -1399.43064364676 -0.000009986570 -1399.43064361247 0.000000034291 -1399.43064368749 -0.000000075024 -1399.43064369029 -0.000000002799 -1399.43064369183 -0.000000001537 -1399.43064369189 -0.000000000061 -1399.43064369191 -0.000000000020 -1399.43064369 8 1.393257781619e+03 -7.492292175248e+03 2.590968823998e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=979471472. IVT= 285638 IEndB= 285638 NGot= 4160749568 MDV= 3194376985 LenX= 3194376985 LenY= 3194288928 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 0.74383 1.22403 0.97452 1.01042 1.08531 0.93059 1.79242 1.79644 1.79880 0.22831 0.22791 0.22820 0.78958 0.84175 0.86674 0.78114 0.84983 0.91586 1.15919 0.83098 0.82289 0.73490 0.95365 0.99001 1.12204 0.14142 0.13456 0.34177 1.15950 0.83071 0.84052 0.78923 0.81184 1.23859 0.91344 0.05878 0.38591 0.05568 1.15941 0.83094 0.83272 0.73285 0.89859 0.90462 1.20216 0.04803 0.08436 0.40704 1.17435 0.81417 0.73459 0.62863 0.83724 0.90692 0.87972 0.10805 0.16552 0.07630 1.17431 0.81385 0.75961 0.32240 0.86075 0.91092 0.82813 -0.02822 -0.06434 0.14679 1.17427 0.81417 0.72340 0.63270 0.90876 0.90513 0.85572 0.16355 0.17540 0.07208 1.17429 0.81380 0.74498 0.49044 0.88937 0.90098 0.83381 -0.06681 -0.09521 0.17808 1.17425 0.81384 0.74014 0.47714 0.89020 0.89434 0.84999 -0.04581 -0.19421 0.18702 1.17432 0.81403 0.75055 0.52503 0.89249 0.85699 0.85441 0.12500 0.17239 0.23223 1.17437 0.81419 0.73053 0.63113 0.90892 0.78652 0.92132 0.14376 0.02407 0.21496 1.17429 0.81429 0.73631 0.68863 0.96075 0.94425 0.77111 0.23021 0.21029 0.07844 1.17433 0.81409 0.74873 0.53459 0.91666 0.90243 0.81136 0.16757 0.08178 0.21482 1.17436 0.81384 0.75331 0.46143 0.83907 0.87439 0.88591 0.07106 -0.04936 -0.16610 1.17432 0.81397 0.74637 0.55752 0.91939 0.89850 0.81326 0.19211 -0.00634 0.22095 1.17437 0.81411 0.75047 0.53660 0.86976 0.93962 0.80707 -0.01845 0.15347 0.18980 1.17449 0.81395 0.74485 0.67195 0.82162 0.88303 0.82668 0.01991 -0.02095 0.20225 1.17438 0.81400 0.75020 0.56395 0.84237 0.87667 0.89373 0.18802 0.09737 0.19911 1.17437 0.81399 0.75018 0.56472 0.83654 0.89302 0.88498 0.16223 0.17036 0.16102 1.17429 0.81433 0.73222 0.70041 0.84544 0.93309 0.89782 0.12599 0.21340 0.19561 1.17431 0.81432 0.73496 0.67922 0.84778 0.90109 0.92175 0.13715 0.18796 0.20869 1.17442 0.81413 0.75424 0.52731 0.83042 0.88796 0.88558 0.11152 0.15085 0.09853 1.17442 0.81412 0.75411 0.53026 0.83786 0.87335 0.89275 0.18599 0.03044 0.15112 1.17441 0.81417 0.75399 0.53437 0.84321 0.88748 0.87311 0.18636 0.14311 0.03944 0.51037 0.26097 0.51460 0.28268 0.51395 0.25071 0.51162 0.27097 0.51309 0.20684 0.51108 0.29374 0.51594 0.28174 0.51097 0.28558 0.51124 0.24189 0.51153 0.25785 0.51118 0.22372 0.51174 0.22036 0.51183 0.23804 0.51704 0.25299 0.51716 0.23938 0.51518 0.23497 0.50823 0.29963 0.51300 0.26638 0.51320 0.26475 0.50867 0.30214 0.51387 0.26390 0.51642 0.26061 0.51635 0.25786 0.51606 0.25568 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 Cl N N N 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 H H -0.085696 -0.231426 -0.084205 -0.100724 -0.325498 0.275800 -0.425178 0.136263 0.213106 -0.397447 -0.349771 -0.608564 -0.366336 0.342087 -0.330054 -0.216816 -0.137776 -0.399803 -0.411397 -0.632619 -0.607219 -0.234960 -0.244421 -0.249647 0.228659 0.202721 0.235337 0.217404 0.280070 0.195182 0.202320 0.203448 0.246862 0.230624 0.265101 0.267896 0.250128 0.229977 0.243464 0.249850 0.192142 0.220625 0.222050 0.189192 0.222228 0.222969 0.225791 0.228258 0.00000 1.81531455e+00 -1.04102107e+00 -5.59839180e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6141 -2.6460 -1.4230 5.5060 -144.2942 -152.3973 -143.7458 12.0933 -2.7296 -3.4346 2.5182 -5.5849 3.0666 12.0933 -2.7296 -3.4346 81.3724 -106.2807 -53.1869 28.2381 -69.8324 7.1305 20.9041 -36.7936 -31.1384 0.9794 -7212.9470 -5192.4530 -1590.1000 493.7511 12.8491 590.5496 7.4906 32.7669 -13.0870 -2107.1032 -1453.6660 -1174.6418 -96.6795 93.2809 157.4065 0 -1399.4306437 6.338E-9 1.032E-5 1.8722432,-4.1522064,2.2799632,8.9910707,-2.0293652,-2.5535542 C01 [X(C20H24Cl1N3)] 1.8153145 -1.0410211 -0.5598392 @ -0.000028505 0.000025957 0.000017094 0.000009102 0.000007760 -0.000010253 -0.000016353 -0.000012056 0.000003035 -0.000009510 0.000002621 -0.000013696 0.000015481 -0.000006405 -0.000011448 -0.000009047 -0.000012375 0.000010637 0.000004779 0.000000253 0.000012466 0.000012794 0.000006347 0.000020060 0.000004663 -0.000020831 -0.000024094 -0.000020479 0.000004296 0.000006193 -0.000005756 0.000010829 0.000014343 0.000005134 0.000007391 0.000010289 -0.000004075 -0.000003215 -0.000004954 0.000010064 0.000027335 0.000012486 -0.000009772 0.000001628 -0.000000178 -0.000004728 0.000014798 0.000001291 0.000056907 -0.000037212 -0.000032089 -0.000008579 -0.000018233 -0.000000896 -0.000001566 0.000002413 -0.000005528 -0.000004516 -0.000001180 0.000006324 0.000005429 -0.000010781 0.000003079 0.000005772 0.000011270 -0.000000346 0.000002267 -0.000002492 -0.000006833 -0.000001248 0.000006508 0.000008390 -0.000005581 0.000006214 0.000001386 -0.000004129 -0.000002731 0.000000308 0.000006884 -0.000004254 -0.000004245 -0.000003576 -0.000004563 -0.000006467 0.000003831 0.000001799 0.000007635 0.000005069 -0.000004264 -0.000007662 -0.000003145 -0.000002205 -0.000000957 -0.000002688 0.000000706 -0.000001772 0.000001512 -0.000003581 -0.000002251 -0.000003176 -0.000005407 -0.000002613 0.000002507 -0.000003602 0.000000039 0.000002912 0.000005439 0.000002078 -0.000001938 -0.000004229 0.000001733 -0.000002917 0.000002042 0.000003505 -0.000000113 0.000000452 -0.000000793 -0.000000227 -0.000007281 -0.000001729 -0.000000299 0.000003739 -0.000006231 0.000002230 0.000005433 0.000002511 0.000000217 0.000004517 0.000001571 -0.000000893 -0.000000278 -0.000007694 -0.000003826 -0.000002555 0.000000553 -0.000002173 0.000002045 0.000004225 0.000000417 0.000003279 -0.000000075 0.000000845 0.000004661 0.000001572 317.6870999999998 AuxInfo=1/0/N:20,21,12,24,22,23,7,18,19,16,13,11,5,15,10,14,17,8,9,6,1,4,3,2/E:(1,2)(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:48ClNNNCC3CC3C3C3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s2;s5;s6;s8;s2s9;s4s7;s3;s6;s9;s8;s13;s1s15s16;s14;s14;s4;s4;s18;s19;s22s23;s5;s5;s7;s7;s10;s11;s11;s12;s12;s12;s13;s15;s16;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000042514 EM64L-G09RevD.01 14-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H24ClN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 317.6870999999998 0 1 AuxInfo=1/0/N:20,21,12,24,22,23,7,18,19,16,13,11,5,15,10,14,17,8,9,6,1,4,3,2/E:(1,2)(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:48ClNNNCC3CC3C3C3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s2;s5;s6;s8;s2s9;s4s7;s3;s6;s9;s8;s13;s1s15s16;s14;s14;s4;s4;s18;s19;s22s23;s5;s5;s7;s7;s10;s11;s11;s12;s12;s12;s13;s15;s16;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13137.inp" -scrdir="/scratch/" chk=000042514-Freq.chk nprocshared=8 mem=31GB #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 000042514 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 35 14 14 14 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 1 1 34.9688527 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 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 1.0078250 1.0078250 3 2 2 2 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 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 (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| 0.000114 0.000038 0.044489 0.013752 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.460339e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2108.6348813406 296 684 296 91 91 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 48 48 48 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 0 317.6870999999998 AuxInfo=1/0/N:20,21,12,24,22,23,7,18,19,16,13,11,5,15,10,14,17,8,9,6,1,4,3,2/E:(1,2)(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:48ClNNNCC3CC3C3C3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s2;s5;s6;s8;s2s9;s4s7;s3;s6;s9;s8;s13;s1s15s16;s14;s14;s4;s4;s18;s19;s22s23;s5;s5;s7;s7;s10;s11;s11;s12;s12;s12;s13;s15;s16;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.973817 0.000000 7.006294 1.428523 0.000000 9.483185 4.673611 4.398123 0.000000 7.979368 2.425593 1.497414 3.032999 0.000000 4.593938 1.400845 2.488069 5.585049 3.530875 0.000000 7.571846 2.970373 2.520177 2.534219 1.537313 3.620913 0.000000 4.106994 2.288157 3.663524 6.084808 4.545793 1.440020 4.546504 0.000000 5.439218 2.296514 3.685201 5.553959 4.341810 2.339228 4.564761 1.460551 0.000000 6.381287 1.404323 2.543467 4.654510 3.118153 2.285262 3.670477 2.289229 1.401432 0.000000 8.860080 4.362171 3.890230 1.485380 2.555581 5.083455 1.544136 5.842155 5.664414 4.775266 0.000000 7.851883 2.406632 1.487839 5.378354 2.494949 3.470037 3.855583 4.516314 4.367670 3.162788 5.049302 0.000000 4.113814 2.543297 3.082901 6.353271 4.149479 1.409675 4.048762 2.505203 3.693370 3.665528 5.552418 4.033296 0.000000 6.051848 3.721185 5.053144 6.256603 5.554103 3.782099 5.746069 2.644325 1.476619 2.557588 6.634635 5.607639 5.083271 0.000000 2.789493 3.622824 4.914877 7.260121 5.829796 2.461118 5.643609 1.422500 2.652724 3.697604 6.923797 5.761315 2.890622 3.366636 0.000000 2.794702 3.761986 4.476720 7.456943 5.501614 2.410934 5.222666 2.848966 4.277541 4.648588 6.652936 5.375443 1.408410 5.467020 2.487973 0.000000 1.833282 4.141997 5.191677 7.830385 6.179866 2.761050 5.883878 2.415542 3.844082 4.626716 7.237697 6.071944 2.443671 4.738299 1.401310 1.421170 0.000000 7.325333 4.428890 5.590749 6.671860 6.035538 4.803241 6.488602 3.852112 2.521524 3.091045 7.267095 5.840795 6.160695 1.424525 4.661247 6.672375 6.012949 0.000000 5.743689 4.775631 6.154082 6.933641 6.581925 4.535242 6.494031 3.200415 2.529243 3.777376 7.291634 6.873701 5.668500 1.423990 3.395025 5.753681 4.766369 2.440635 0.000000 8.860303 4.603247 4.782789 1.479050 3.714640 5.340013 3.078310 5.496220 4.860594 4.275209 2.473212 5.865480 6.258953 5.317841 6.571228 7.189286 7.301699 5.805020 5.792958 0.000000 10.886353 6.127056 5.741444 1.478030 4.296944 7.057418 3.832977 7.549886 6.970714 6.070839 2.451281 6.600292 7.779594 7.561189 8.705471 8.876549 9.268001 7.868243 8.182939 2.445103 0.000000 8.170613 5.823709 6.981906 7.636810 7.340631 6.138371 7.728542 5.067135 3.819342 4.474724 8.374119 7.211644 7.470851 2.468648 5.664832 7.865181 7.055436 1.410339 2.820400 6.637414 8.712574 0.000000 6.784671 6.092570 7.442306 7.873108 7.799538 5.930765 7.737373 4.589990 3.824294 4.974975 8.401140 8.071769 7.069769 2.467451 4.675555 7.100658 6.025516 2.817848 1.411301 6.633971 9.005108 2.440797 0.000000 7.939189 6.542551 7.808907 8.199662 8.140489 6.622743 8.294405 5.374889 4.336951 5.266243 8.899814 8.227586 7.872391 2.860427 5.678248 8.058783 7.068090 2.450576 2.452157 7.025601 9.257072 1.414931 1.414146 0.000000 8.521795 2.749105 2.178005 2.607843 1.113184 4.026868 2.176488 4.771232 4.217956 2.917758 2.726017 2.832562 4.909384 5.215695 6.139496 6.221557 6.709150 5.490780 6.302209 3.214080 3.835915 6.716169 7.398394 7.587356 0.000000 8.796049 3.341047 2.092341 3.464202 1.106618 4.399048 2.176248 5.534341 5.386407 4.120035 2.853715 2.631131 4.804626 6.609263 6.787045 6.185328 7.015586 7.011774 7.674093 4.457704 4.466753 8.315605 8.884674 9.178107 1.785260 0.000000 6.746466 2.599203 2.724773 2.839829 2.176595 3.015420 1.105613 3.700721 3.755032 3.125192 2.187835 4.163383 3.603741 4.886551 4.738876 4.631498 5.086703 5.773423 5.504488 2.811994 4.246984 6.978468 6.761823 7.420030 2.591462 3.086924 0.000000 7.364094 3.391987 2.799047 3.466604 2.174243 3.746178 1.106623 4.853873 5.172111 4.375985 2.168850 4.127492 3.769577 6.459930 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4.841954 4.349937 3.059122 5.259120 1.114143 4.870443 5.381831 6.173110 6.178424 6.695968 5.357634 6.734838 5.718115 6.429750 6.659271 7.811331 7.788233 2.679087 2.988747 4.532059 4.769409 2.741214 6.264121 5.411310 0.000000 7.343931 2.595948 2.121385 6.333451 3.435332 3.320393 4.636572 4.305735 4.332366 3.371199 5.958921 1.101809 3.761209 5.570739 5.408190 4.974181 5.643131 5.828119 6.819396 6.680297 7.615101 7.198297 8.021468 8.195073 3.816875 3.647399 4.782503 4.795020 3.621140 6.804856 6.155541 1.801746 0.000000 8.600638 3.338613 2.112405 5.640636 2.751329 4.315013 4.110896 5.489611 5.427449 4.200655 5.176192 1.103510 4.629310 6.688229 6.686789 5.987880 6.851795 6.914501 7.937249 6.365733 6.724170 8.273859 9.146956 9.304533 3.225597 2.420174 4.660078 4.215843 4.172221 6.116461 5.072290 1.799115 1.791240 0.000000 4.984516 2.864539 2.864260 6.316570 3.885950 2.180716 3.849383 3.491458 4.515374 4.191295 5.348936 3.750424 1.093258 5.962646 3.983735 2.189960 3.447999 6.947053 6.647324 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3.914085 3.440737 5.012119 6.490993 5.749473 7.138250 2.543853 7.807638 7.845708 4.528922 5.142523 6.185489 6.793606 5.111776 7.893697 0.000000 4.947663 4.780192 6.163833 6.930616 6.590079 4.282553 6.284389 2.942981 2.750058 4.043461 7.112140 7.058068 5.235459 2.182923 2.830255 5.144708 4.091057 3.436711 1.095238 5.780550 8.203512 3.914934 2.170410 3.438980 6.464183 7.688772 5.225616 6.817496 4.703236 7.200282 8.156603 7.080400 6.996786 8.080661 6.249212 2.286498 6.116819 4.346897 0.000000 7.887930 3.656954 4.071233 2.135503 3.283194 4.338579 2.756742 4.409350 3.765439 3.255340 2.755540 5.194836 5.351371 4.294713 5.510149 6.256709 6.298859 4.890741 4.828995 1.103395 3.403514 5.827630 5.782187 6.233292 2.842236 4.218408 2.195353 3.761089 3.138991 3.114699 3.771837 5.086906 5.898080 5.834818 5.675736 5.987345 7.154323 4.980662 4.818056 0.000000 8.826114 5.261163 5.511734 2.175433 4.484048 5.768664 3.513575 5.859915 5.399484 5.023031 2.784666 6.724921 6.553456 5.812514 6.757441 7.334420 7.405076 6.458300 6.044796 1.120072 2.808215 7.214086 6.853863 7.404444 4.171937 5.209485 3.133118 4.312952 4.929540 2.579232 3.749409 6.688209 7.493737 7.209229 6.794987 7.185937 8.107377 6.660525 5.865300 1.798685 0.000000 9.585762 5.238289 5.474504 2.119173 4.435306 6.066798 4.060168 6.069736 5.208476 4.653622 3.419676 6.386994 7.111732 5.403884 7.168435 8.038075 8.038182 5.657065 5.874529 1.104438 2.640510 6.313888 6.517136 6.725746 3.707418 5.145793 3.808541 5.091166 4.192137 3.752755 4.209762 6.055810 7.207920 6.925155 7.378982 7.529227 8.932448 5.710232 6.026239 1.781744 1.800288 0.000000 11.438405 6.566651 6.284360 2.122527 4.898162 7.573013 4.635981 7.924472 7.161302 6.286964 3.406037 7.018570 8.436659 7.564439 9.113544 9.532923 9.811237 7.699022 8.187952 2.671438 1.104799 8.409682 8.867166 8.976501 4.217925 5.126231 4.934485 5.519619 5.686439 3.822683 3.581733 6.679447 8.028927 7.213051 8.415826 9.626585 10.313092 7.519910 8.329719 3.648882 3.147200 2.386660 0.000000 11.065896 6.779385 6.467512 2.180174 5.050396 7.554365 4.283838 8.005521 7.533861 6.769340 2.794605 7.461298 8.181769 8.098147 9.047649 9.174655 9.547088 8.524319 8.559002 2.789435 1.120221 9.320908 9.360346 9.723887 4.731165 5.248528 4.603563 4.918941 6.429445 2.701654 2.964481 7.383080 8.443149 7.587233 8.093701 9.622762 9.826439 8.467185 8.468359 3.826190 2.691116 3.067280 1.798282 0.000000 11.442965 6.448679 5.823368 2.123921 4.329124 7.447347 4.047212 8.104717 7.578872 6.543754 2.679862 6.544040 8.074669 8.284859 9.304244 9.251174 9.781119 8.550937 9.015159 3.400383 1.104909 9.465590 9.893917 10.109251 3.961024 4.218324 4.702989 4.687108 6.059464 3.178168 2.312356 6.400546 7.608278 6.488409 7.828546 9.985417 9.900626 8.264189 9.047632 4.235149 3.823119 3.641981 1.788264 1.799625 0.000000 9.170926 6.516681 7.562831 8.161317 7.888921 6.968450 8.415301 5.993158 4.693430 5.148853 9.000177 7.619751 8.320519 3.456884 6.657654 8.789144 8.032575 2.173232 3.916480 7.242533 9.149283 1.096114 3.436329 2.180156 7.173497 8.796029 7.753777 9.316030 4.836508 9.583443 9.809483 6.940057 7.620201 8.646960 9.096976 6.293322 9.867440 2.495961 5.011033 6.511733 7.899461 6.802829 8.745707 9.824013 9.856127 0.000000 6.876590 6.939005 8.305496 8.541776 8.632430 6.640814 8.423345 5.265690 4.700111 5.907765 9.036233 9.024841 7.672188 3.455035 5.113777 7.544382 6.370817 3.913823 2.172620 7.225939 9.629175 3.436453 1.096002 2.179527 8.276806 9.731436 7.397783 9.092361 6.260492 9.134373 10.094605 8.821572 8.966085 10.090710 8.689152 4.290454 8.491330 5.010067 2.490941 6.429585 7.294220 7.124042 9.504461 9.878534 10.568036 4.345920 0.000000 8.801012 7.631087 8.882326 9.075246 9.175190 7.714472 9.319607 6.450268 5.432523 6.339464 9.851287 9.268976 8.952280 3.955997 6.676419 9.093612 8.050713 3.444250 3.445717 7.861133 10.049574 2.183895 2.183422 1.095574 8.576200 10.204084 8.446861 10.154758 6.324829 10.178821 10.814847 8.782649 9.237231 10.341171 9.887443 5.985547 10.124965 4.345750 4.343321 7.143428 8.200696 7.466196 9.690313 10.489584 10.928314 2.516294 2.516086 0.000000 C20H24ClN3 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 0 317.6870999999998 AuxInfo=1/0/N:20,21,12,24,22,23,7,18,19,16,13,11,5,15,10,14,17,8,9,6,1,4,3,2/E:(1,2)(5,6)(8,9)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:48ClNNNCC3CC3C3C3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s3;s2;s5;s6;s8;s2s9;s4s7;s3;s6;s9;s8;s13;s1s15s16;s14;s14;s4;s4;s18;s19;s22s23;s5;s5;s7;s7;s10;s11;s11;s12;s12;s12;s13;s15;s16;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2106268 0.1481251 0.1067284 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= 19306 NPrTT= 96716 LenC2= 16525 LenP2D= 50677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.74D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 276 276 277 278 278 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1399.03739514576 -1399.12480288732 -0.087407741562 -1399.34581487372 -0.221011986406 -1399.32561236827 0.020202505454 -1399.42677106311 -0.101158694843 -1399.43010961363 -0.003338550522 -1399.43039213116 -0.000282517524 -1399.43048084339 -0.000088712230 -1399.43048502473 -0.000004181341 -1399.43063655250 -0.000151527768 -1399.43063630701 0.000000245483 -1399.43063693928 -0.000000632267 -1399.43063725483 -0.000000315553 -1399.43063727147 -0.000000016638 -1399.43063727232 -0.000000000853 -1399.43063727237 -0.000000000045 -1399.43063727247 -0.000000000103 -1399.43063727 17 1.393257884106e+03 -7.492292059622e+03 2.590968656903e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=979471964. IVT= 286130 IEndB= 286130 NGot= 4160749568 MDV= 3194376493 LenX= 3194376493 LenY= 3194288436 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 4160748788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=979199969. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 43956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 6.20D+02 1.11D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 1.15D+02 1.86D+00. 144 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 7.01D-01 1.50D-01. 144 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 5.45D-04 2.46D-03. 89 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 8.12D-08 2.10D-05. 8 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 6.49D-12 2.41D-07. 2 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 1.71D-15 6.18D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 675 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.354 -8.077 310.543 49.478 6.328 187.962 462.838 -20.311 562.011 143.913 24.985 342.459 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4435.300S 2017-05-14T22:29:00.000+02:00 -100.68861 -14.07252 -14.04472 -13.99200 -9.95400 -9.93961 -9.93560 -9.92884 -9.92850 -9.92330 -9.91808 -9.91445 -9.91239 -9.91108 -9.91060 -9.91048 -9.91038 -9.90903 -9.90456 -9.90387 -9.90270 -9.90247 -9.90135 -9.89741 -9.16765 -6.99332 -6.97965 -6.97949 -0.94719 -0.83795 -0.83360 -0.79060 -0.77545 -0.74064 -0.72339 -0.70609 -0.67951 -0.67166 -0.65800 -0.65602 -0.64062 -0.63639 -0.59821 -0.57065 -0.56760 -0.55009 -0.54266 -0.51756 -0.51353 -0.50505 -0.47875 -0.45604 -0.44664 -0.44462 -0.43365 -0.42366 -0.41893 -0.41304 -0.40456 -0.40030 -0.39688 -0.39540 -0.38606 -0.37994 -0.37223 -0.37041 -0.36572 -0.36313 -0.36000 -0.35545 -0.34565 -0.33445 -0.32880 -0.32467 -0.32369 -0.31932 -0.31777 -0.30970 -0.30406 -0.30063 -0.29522 -0.29282 -0.26563 -0.25739 -0.25610 -0.22578 -0.22388 -0.20083 -0.19891 -0.17769 -0.16279 -0.05789 -0.03923 -0.03553 -0.01718 -0.00387 0.02860 0.05797 0.06691 0.07530 0.08237 0.09366 0.09516 0.10050 0.10311 0.10926 0.11531 0.11733 0.11849 0.12102 0.12775 0.13265 0.13352 0.13905 0.14085 0.14549 0.14977 0.15460 0.15672 0.16234 0.16609 0.17055 0.17825 0.17961 0.18111 0.18623 0.18945 0.19204 0.19616 0.20044 0.20868 0.21317 0.21706 0.21880 0.22427 0.22748 0.23083 0.23734 0.24541 0.24775 0.25972 0.26331 0.26929 0.27269 0.28170 0.28396 0.29347 0.30362 0.30436 0.30892 0.31542 0.32187 0.32436 0.32909 0.33611 0.33858 0.34038 0.34578 0.34980 0.35211 0.35598 0.36481 0.36852 0.37128 0.37390 0.37529 0.38441 0.39009 0.39233 0.39475 0.40075 0.40281 0.40993 0.41253 0.41309 0.41808 0.42360 0.42841 0.44055 0.44824 0.45267 0.45590 0.46059 0.46960 0.48001 0.48858 0.49521 0.50508 0.51033 0.51613 0.52664 0.53725 0.54052 0.56145 0.57477 0.59225 0.59621 0.60660 0.61930 0.62780 0.63126 0.64416 0.65006 0.65427 0.66667 0.67642 0.68964 0.69781 0.70479 0.71638 0.72115 0.75032 0.75756 0.78799 0.80597 0.81815 0.82628 0.83977 0.85352 0.86145 0.88253 0.89993 0.90693 0.92430 0.93181 0.93542 0.94276 0.94923 0.95665 0.97397 0.97860 1.00073 1.00645 1.01766 1.01862 1.03775 1.04263 1.05438 1.06193 1.07617 1.09402 1.09926 1.10865 1.12468 1.12960 1.13235 1.14291 1.14671 1.15416 1.17636 1.18251 1.19883 1.22252 1.23091 1.24343 1.26417 1.27023 1.29798 1.30018 1.32547 1.35040 1.36742 1.40792 1.43948 1.48635 1.49748 1.55142 1.57504 5.88921 5.92291 5.92578 8.83108 22.27786 22.43079 22.49384 22.51225 22.54363 22.55690 22.56744 22.57253 22.59426 22.59621 22.61293 22.62372 22.65098 22.67642 22.68629 22.69743 22.70598 22.76289 22.78734 22.80646 31.51065 31.52381 31.53053 217.73456 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 Cl N N N 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 H H -0.085668 -0.231268 -0.084222 -0.100692 -0.325640 0.275828 -0.425055 0.136203 0.212941 -0.397576 -0.349657 -0.608609 -0.366317 0.342212 -0.330053 -0.216832 -0.137816 -0.399864 -0.411293 -0.632684 -0.607381 -0.234993 -0.244451 -0.249613 0.228701 0.202727 0.235303 0.217368 0.280133 0.195184 0.202297 0.203458 0.246868 0.230640 0.265133 0.267896 0.250142 0.230013 0.243431 0.249866 0.192157 0.220642 0.222083 0.189202 0.222254 0.222962 0.225806 0.228233 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 Cl N N N C C C C C C C C C C C C C C C C C C C C -0.085668 -0.231268 -0.084222 -0.100692 0.105788 0.275828 0.027616 0.136203 0.212941 -0.117443 0.047824 0.072356 -0.101185 0.342212 -0.062157 0.033311 -0.137816 -0.169851 -0.167862 0.029982 0.026158 -0.012032 -0.018645 -0.021380 0.00000 2.06549959e+00 4.10763604e-01 5.06160358e-01 2.69353654e+02 -8.07674622e+00 3.10543399e+02 4.94781317e+01 6.32842610e+00 1.87961647e+02 -0.6033 -0.0007 -0.0004 0.0007 1.7836 7.4803 16.0833 19.1090 37.7518 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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 15.8084 18.8612 37.6756 45.6161 53.0228 69.6448 74.8915 87.6237 103.7368 110.9017 151.2265 179.7735 191.1226 205.9308 213.5570 235.1307 240.1093 261.7056 271.2666 283.2967 296.8542 302.1620 322.9700 350.8879 364.9462 386.7103 405.9774 416.7666 426.8463 428.7181 461.9130 508.4663 531.8963 574.3447 583.9206 599.8116 615.9765 616.8725 644.7509 651.1647 702.7525 737.5976 745.2211 754.6669 765.8327 784.6657 796.3762 808.8062 810.9326 850.4709 875.3675 879.1020 915.1227 918.5128 943.9231 944.9795 962.6214 974.0635 988.4959 992.1968 1021.9533 1028.5444 1034.4998 1050.8480 1058.0653 1062.6264 1080.8937 1086.7092 1095.3500 1101.9700 1112.1690 1130.8605 1138.9955 1141.7558 1172.0548 1175.1141 1191.3837 1192.9018 1204.6341 1227.3018 1244.8790 1257.0791 1271.7797 1287.9990 1288.9947 1299.8285 1321.7540 1330.3131 1361.8647 1364.0608 1373.8338 1376.9617 1401.5741 1419.1811 1426.4315 1429.4820 1442.4778 1446.6934 1454.8937 1458.9421 1462.5910 1464.0034 1472.1143 1475.1783 1475.6793 1478.5134 1482.3567 1487.2301 1491.9528 1550.2551 1565.2569 1583.7417 1615.8219 1622.4496 2836.2114 2850.4130 2865.9807 2915.0142 2935.7328 2999.5325 3006.5665 3018.3153 3026.4368 3029.5339 3050.1065 3063.0615 3076.9408 3084.5316 3108.5484 3119.2936 3126.7135 3139.6820 3149.9519 3159.9691 3164.4850 3174.4885 3179.8919 3220.4724 4.8479 4.9337 3.0622 4.1839 3.0638 4.2955 4.0924 4.3716 5.0147 4.2142 2.8749 2.0770 3.9168 1.7403 1.8493 1.4818 1.2261 2.5315 4.6106 4.1550 2.2697 4.0157 4.5326 2.4703 3.9571 3.1685 2.8618 2.7101 3.4604 2.9704 3.5727 3.7482 3.8665 3.8382 6.0619 3.9193 5.2968 4.8567 3.5411 6.6946 1.8008 1.9655 3.8142 5.3958 1.7593 4.9717 1.7553 1.4607 1.7666 1.2588 1.4280 1.7929 2.9208 1.6760 4.5953 1.3189 2.1491 1.4329 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