Gaussian 09 GINC-KIMIK2131 CBGUSER 000044422 EM64L-G09RevD.01 11-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 321.67579999999975 0 1 AuxInfo=1/0/N:23,24,19,20,15,16,22,18,14,11,17,21,8,10,13,9,6,7,12,1,4,5,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:42ClO1NNNC3C3C3C3C3CC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s3s8;s6;s3;s2s3s7;s4s10;s5s11;s8;s9;s10;s13;s15;s16s19;s1s17;s18s21;s5;s5;s11;s11;s4;s14;s14;s15;s16;s17;s18;s19;s20;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10038.inp" -scrdir="/scratch/" chk=000044422.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 000044422 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 35 16 14 14 14 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 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 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 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 10 10 11 11 11 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 23 23 23 24 24 24 21 12 9 11 12 7 13 27 14 23 24 7 8 10 12 9 15 16 13 17 14 25 26 18 28 29 19 30 20 31 21 32 22 33 20 34 35 22 36 37 38 39 40 41 42 1.7238 1.2303 1.4453 1.4612 1.4095 1.3674 1.3732 1.0108 1.4589 1.4637 1.4636 1.3807 1.4576 1.4365 1.4422 1.4188 1.4017 1.4075 1.4004 1.4141 1.5258 1.0987 1.0909 1.4007 1.0979 1.0978 1.3947 1.0819 1.3945 1.0845 1.4014 1.0843 1.3942 1.0852 1.3875 1.0862 1.086 1.3894 1.0876 1.0972 1.096 1.0939 1.0958 1.0962 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 7 7 13 14 14 23 7 7 8 4 4 6 6 6 9 3 3 8 6 6 13 3 3 3 14 14 25 2 2 3 4 4 10 5 5 5 11 11 28 8 8 19 9 9 20 10 10 21 13 13 22 15 15 20 16 16 19 1 1 17 18 18 21 5 5 5 37 37 38 5 5 5 40 40 41 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 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 23 23 23 24 24 24 24 24 24 11 12 12 13 27 27 23 24 24 8 10 10 6 12 12 9 15 15 8 16 16 13 17 17 14 25 26 25 26 26 3 7 7 10 18 18 11 28 29 28 29 29 19 30 30 20 31 31 21 32 32 22 33 33 20 34 34 19 35 35 17 22 22 21 36 36 37 38 39 38 39 39 40 41 42 41 42 42 118.9872 122.0359 118.9769 110.371 124.9075 124.7216 110.5947 110.5867 110.3155 117.2497 107.2953 135.455 108.1853 125.0721 126.7426 118.915 121.7641 119.321 120.548 120.769 118.683 106.7206 136.1339 117.1455 110.1654 107.8978 109.5074 108.1341 116.3458 104.3386 123.7165 121.7746 114.5088 107.4278 129.2091 123.3631 110.1634 111.0857 109.5849 110.4924 108.8709 106.5525 120.9357 122.1283 116.936 121.1172 122.9795 115.8881 120.1663 121.0119 118.8218 117.8988 121.276 120.8252 120.0285 119.9452 120.0262 119.9147 120.0157 120.0688 119.5282 119.6563 120.8155 120.6108 118.7675 120.6217 110.2587 112.5621 112.1118 107.4388 104.6083 109.462 110.5692 112.1688 110.6229 108.3616 106.5235 108.3944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 12 9 9 9 12 12 12 9 9 11 11 13 13 27 27 7 7 27 27 23 23 23 24 24 24 14 14 14 24 24 24 14 14 14 23 23 23 8 8 10 10 7 7 10 10 7 7 8 8 4 4 6 6 6 6 15 15 6 6 9 9 3 3 8 8 6 6 17 17 6 6 13 13 3 3 3 25 25 25 26 26 26 4 4 10 10 8 8 30 30 9 9 31 31 10 10 32 32 13 13 33 33 15 15 34 34 1 1 17 17 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 9 9 9 9 11 11 11 11 11 11 12 12 12 12 7 7 7 7 13 13 13 13 14 14 14 14 14 14 23 23 23 23 23 23 24 24 24 24 24 24 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 9 9 9 9 15 15 15 15 16 16 16 16 13 13 13 13 17 17 17 17 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22 22 8 16 8 16 14 25 26 14 25 26 2 7 2 7 6 12 6 12 10 18 10 18 11 28 29 11 28 29 37 38 39 37 38 39 40 41 42 40 41 42 4 12 4 12 9 15 9 15 13 17 13 17 2 3 2 3 3 16 3 16 19 30 19 30 20 31 20 31 4 18 4 18 21 32 21 32 5 28 29 5 28 29 5 28 29 22 33 22 33 20 34 20 34 19 35 19 35 1 22 1 22 21 36 21 36 16 35 16 35 18 36 18 36 179.9574 -0.0449 -0.0324 179.9654 90.0024 -152.156 -39.1701 -90.0075 27.8341 140.82 -179.9609 0.0345 0.0494 -179.9553 0.0114 -179.9982 -179.991 -0.0006 0.0096 -179.9975 -179.988 0.0049 59.0483 -63.7231 178.8076 -178.4493 58.7793 -58.6901 170.3474 50.3954 -73.5394 47.6868 -72.2653 163.7999 58.826 -62.2533 176.5878 -178.5087 60.412 -60.7469 179.9668 -0.0234 -0.0272 179.9826 0.0257 -179.9554 -179.9826 0.0363 0.0327 -179.9849 -179.9596 0.0228 0.0003 -179.9951 179.9889 -0.0065 0.0004 -179.9974 179.982 -0.0158 179.9922 0.0268 0.0112 -179.9542 -179.9799 -1.4572 0.0179 178.5406 -0.0258 179.9808 179.9879 -0.0055 -179.9745 0.0287 0.0065 -179.9903 179.2525 -57.6285 59.0615 61.5569 -175.3241 -58.6342 -55.3789 67.7401 -175.5699 -179.9872 0.0027 0.0046 179.9945 -0.0081 -179.91 179.959 0.0571 -0.015 179.6613 -178.6375 1.0389 -179.9945 -0.007 0.0023 179.9898 -0.0048 179.9926 -179.9947 0.0027 0.0098 -179.6664 179.9116 0.2355 179.9936 -0.0037 0.0061 -179.9912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 246 252 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 42 42 42 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= 17020 NPrTT= 86462 LenC2= 14207 LenP2D= 44665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 3.95D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00282 0.00706 0.00853 0.00948 0.01178 0.01432 0.01575 0.01702 0.01728 0.01851 0.01871 0.01906 0.01952 0.01979 0.02014 0.02054 0.02079 0.02087 0.02091 0.02105 0.02119 0.02142 0.02144 0.02169 0.02192 0.02198 0.02201 0.02202 0.02242 0.04017 0.04405 0.04494 0.05345 0.05735 0.07040 0.07077 0.07511 0.07578 0.09134 0.09429 0.12674 0.12803 0.15001 0.15923 0.15991 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16024 0.16072 0.16122 0.16220 0.16495 0.18019 0.19121 0.19925 0.22009 0.22041 0.22519 0.22705 0.23810 0.24560 0.24605 0.24749 0.24912 0.24997 0.25001 0.25096 0.25173 0.25617 0.27633 0.30258 0.30438 0.33929 0.33961 0.33968 0.34092 0.34124 0.34153 0.34179 0.34286 0.34546 0.34968 0.35121 0.35269 0.35300 0.35387 0.35490 0.35540 0.35773 0.36008 0.36326 0.36632 0.36931 0.37863 0.38443 0.38746 0.39224 0.39690 0.40695 0.41195 0.42264 0.43465 0.43856 0.45269 0.45482 0.45834 0.45857 0.46052 0.46416 0.46774 0.46992 0.47788 0.50253 0.51812 0.88699 RFO step: Lambda=-6.16050935D-08. 1 2 0.00132561 0.00000091 0.00000047 0.00000005 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 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 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 3.45490 2.41577 2.68837 2.80813 2.68249 2.62561 2.63819 1.92646 2.79244 2.78917 2.79128 2.65862 2.73873 2.75432 2.73461 2.73213 2.68912 2.69048 2.73653 2.68550 2.92874 2.08018 2.08268 2.66740 2.11506 2.08717 2.65213 2.06482 2.65635 2.06375 2.64837 2.06250 2.65976 2.06832 2.67746 2.06849 2.06978 2.68318 2.06632 2.08715 2.11734 2.08747 2.08589 2.11554 2.08833 2.11581 2.15605 2.01102 1.89606 2.14977 2.23735 1.97693 1.97800 1.95734 2.06634 1.85162 2.36520 1.93021 2.15596 2.19701 2.05485 2.15669 2.07163 2.10644 2.10099 2.07576 1.86134 2.35123 2.07061 1.95374 1.87114 1.90838 1.88525 1.95373 1.88849 2.14367 2.15484 1.98465 1.88555 2.26099 2.13665 1.93735 1.95896 1.89753 1.92084 1.87531 1.87054 2.12310 2.07750 2.08258 2.10991 2.10245 2.07079 2.05831 2.13509 2.08978 2.06011 2.12292 2.10015 2.08376 2.09858 2.10084 2.10212 2.08350 2.09755 2.07043 2.05910 2.15366 2.08703 2.10500 2.09116 1.91311 1.97243 1.93044 1.88600 1.87319 1.88548 1.91349 1.98279 1.91119 1.88806 1.88338 1.88220 3.11929 -0.02081 -0.05036 3.09272 1.48174 -2.73701 -0.69351 -1.63399 0.43044 2.47394 -3.10127 0.04747 0.01380 -3.12065 0.00214 -3.14009 3.13928 -0.00295 -0.00180 3.13999 -3.13866 0.00313 1.40339 -0.75439 -2.82060 -2.62435 1.50104 -0.56517 -3.04848 1.13000 -0.98642 0.96877 -1.13594 3.03083 0.96639 -1.14821 3.02958 -3.05142 1.11717 -0.98823 3.13364 -0.00730 -0.00157 3.14068 0.00698 -3.12837 3.13981 0.00446 0.00043 -3.14095 -3.13314 0.00867 -0.01095 3.12345 3.12991 -0.01888 0.02015 -3.12292 -3.12738 0.01275 3.13238 -0.00850 -0.00291 3.13940 3.12601 -0.02419 -0.01412 3.11886 0.00083 -3.14094 -3.14094 0.00047 3.14136 0.00115 0.00000 -3.14021 -3.06860 -0.88915 1.14196 1.15856 -2.94518 -0.91407 -0.91876 1.26068 -2.99139 3.14068 -0.00079 -0.00069 3.14102 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0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00004 -0.00001 0.00005 -0.00004 -0.00008 -0.00007 0.00014 -0.00009 0.00005 0.00004 0.00011 0.00005 -0.00009 -0.00005 -0.00002 0.00000 -0.00003 0.00001 0.00000 0.00004 -0.00002 0.00000 -0.00030 -0.00041 -0.00030 -0.00041 0.00085 0.00067 0.00089 0.00085 0.00066 0.00089 0.00030 0.00038 0.00030 0.00038 0.00013 0.00002 0.00005 -0.00005 -0.00008 -0.00010 0.00001 -0.00001 0.00100 0.00115 0.00096 0.00158 0.00173 0.00154 0.00017 0.00013 0.00017 -0.00048 -0.00053 -0.00049 -0.00039 -0.00043 -0.00043 0.00009 0.00005 0.00005 -0.00013 -0.00003 -0.00012 -0.00001 0.00013 0.00016 0.00011 0.00014 0.00007 0.00006 0.00008 0.00007 -0.00002 -0.00010 -0.00014 -0.00022 0.00003 0.00014 0.00000 0.00011 -0.00009 -0.00007 -0.00006 -0.00004 0.00004 -0.00009 -0.00007 -0.00020 0.00001 0.00002 0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00002 -0.00112 -0.00124 -0.00133 -0.00104 -0.00116 -0.00125 -0.00131 -0.00143 -0.00152 -0.00001 -0.00001 -0.00003 -0.00004 -0.00003 -0.00002 -0.00005 -0.00004 -0.00002 -0.00007 0.00011 0.00005 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00007 0.00012 0.00006 0.00011 0.00002 0.00002 0.00002 0.00001 3.45524 2.41584 2.68820 2.80830 2.68249 2.62558 2.63807 1.92647 2.79231 2.78909 2.79120 2.65865 2.73871 2.75431 2.73448 2.73215 2.68912 2.69051 2.73645 2.68553 2.92885 2.08014 2.08262 2.66739 2.11497 2.08713 2.65206 2.06481 2.65626 2.06378 2.64832 2.06246 2.65976 2.06831 2.67748 2.06847 2.06976 2.68307 2.06628 2.08715 2.11733 2.08743 2.08586 2.11548 2.08831 2.11576 2.15600 2.01112 1.89609 2.14959 2.23750 1.97693 1.97835 1.95752 2.06634 1.85159 2.36523 1.93018 2.15603 2.19698 2.05481 2.15674 2.07162 2.10650 2.10097 2.07572 1.86136 2.35120 2.07063 1.95368 1.87117 1.90822 1.88511 1.95382 1.88873 2.14360 2.15485 1.98471 1.88556 2.26097 2.13665 1.93732 1.95893 1.89780 1.92077 1.87516 1.87057 2.12311 2.07748 2.08260 2.10994 2.10237 2.07084 2.05821 2.13513 2.08984 2.06013 2.12290 2.10015 2.08377 2.09861 2.10079 2.10211 2.08355 2.09752 2.07036 2.05903 2.15380 2.08694 2.10505 2.09120 1.91322 1.97248 1.93035 1.88595 1.87317 1.88547 1.91346 1.98281 1.91119 1.88810 1.88336 1.88219 3.11899 -0.02123 -0.05066 3.09231 1.48259 -2.73634 -0.69262 -1.63315 0.43111 2.47482 -3.10097 0.04784 0.01410 -3.12027 0.00226 -3.14007 3.13933 -0.00300 -0.00188 3.13989 -3.13865 0.00312 1.40440 -0.75325 -2.81965 -2.62277 1.50277 -0.56363 -3.04831 1.13012 -0.98626 0.96829 -1.13646 3.03034 0.96600 -1.14864 3.02914 -3.05133 1.11722 -0.98818 3.13351 -0.00733 -0.00169 3.14066 0.00711 -3.12821 3.13993 0.00461 0.00050 -3.14089 -3.13306 0.00874 -0.01097 3.12335 3.12977 -0.01910 0.02017 -3.12278 -3.12738 0.01285 3.13229 -0.00857 -0.00297 3.13936 3.12605 -0.02428 -0.01419 3.11866 0.00083 -3.14092 -3.14093 0.00050 3.14136 0.00113 0.00000 -3.14024 -3.06972 -0.89040 1.14063 1.15752 -2.94634 -0.91532 -0.92008 1.25925 -2.99291 3.14067 -0.00081 -0.00073 3.14099 -0.00590 3.14047 3.13495 -0.00186 0.00538 -3.14131 -3.12762 0.00887 3.14141 -0.00026 -0.00151 3.14001 0.00045 -3.14147 -3.14126 0.00000 0.00478 -3.13167 3.14158 0.00513 3.14155 0.00029 0.00003 -3.14123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000011 0.006887 0.001326 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.178408e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 10 10 11 11 11 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 23 23 23 24 24 24 21 12 9 11 12 7 13 27 14 23 24 7 8 10 12 9 15 16 13 17 14 25 26 18 28 29 19 30 20 31 21 32 22 33 20 34 35 22 36 37 38 39 40 41 42 1.8283 1.2784 1.4226 1.486 1.4195 1.3894 1.3961 1.0194 1.4777 1.476 1.4771 1.4069 1.4493 1.4575 1.4471 1.4458 1.423 1.4237 1.4481 1.4211 1.5498 1.1008 1.1021 1.4115 1.1192 1.1045 1.4034 1.0927 1.4057 1.0921 1.4015 1.0914 1.4075 1.0945 1.4169 1.0946 1.0953 1.4199 1.0934 1.1045 1.1204 1.1046 1.1038 1.1195 1.1051 -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 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 9 9 11 7 7 13 14 14 23 7 7 8 4 4 6 6 6 9 3 3 8 6 6 13 3 3 3 14 14 25 2 2 3 4 4 10 5 5 5 11 11 28 8 8 19 9 9 20 10 10 21 13 13 22 15 15 20 16 16 19 1 1 17 18 18 21 5 5 5 37 37 38 5 5 5 40 40 41 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 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 23 23 23 24 24 24 24 24 24 11 12 12 13 27 27 23 24 24 8 10 10 6 12 12 9 15 15 8 16 16 13 17 17 14 25 26 25 26 26 3 7 7 10 18 18 11 28 29 28 29 29 19 30 30 20 31 31 21 32 32 22 33 33 20 34 34 19 35 35 17 22 22 21 36 36 37 38 39 38 39 39 40 41 42 41 42 42 121.2269 123.5325 115.2228 108.6361 123.1727 128.1907 113.2697 113.331 112.1474 118.3928 106.0898 135.516 110.593 123.5274 125.8795 117.7341 123.5694 118.6956 120.6902 120.3778 118.932 106.6469 134.7158 118.6372 111.9411 107.2085 109.3422 108.0167 111.9403 108.2024 122.8233 123.4633 113.712 108.034 129.545 122.421 111.0022 112.2403 108.7204 110.0562 107.4475 107.1739 121.6446 119.0323 119.3231 120.889 120.4614 118.6478 117.9327 122.3315 119.7358 118.0358 121.6344 120.3299 119.3909 120.2395 120.369 120.4427 119.3758 120.1809 118.627 117.9776 123.3953 119.5779 120.6076 119.8145 109.6131 113.0117 110.6063 108.06 107.3256 108.0299 109.6352 113.6055 109.5029 108.1781 107.9095 107.842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 12 12 9 9 9 12 12 12 9 9 11 11 13 13 27 27 7 7 27 27 23 23 23 24 24 24 14 14 14 24 24 24 14 14 14 23 23 23 8 8 10 10 7 7 10 10 7 7 8 8 4 4 6 6 6 6 15 15 6 6 9 9 3 3 8 8 6 6 17 17 6 6 13 13 3 3 3 25 25 25 26 26 26 4 4 10 10 8 8 30 30 9 9 31 31 10 10 32 32 13 13 33 33 15 15 34 34 1 1 17 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 9 9 9 9 11 11 11 11 11 11 12 12 12 12 7 7 7 7 13 13 13 13 14 14 14 14 14 14 23 23 23 23 23 23 24 24 24 24 24 24 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 9 9 9 9 15 15 15 15 16 16 16 16 13 13 13 13 17 17 17 17 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22 8 16 8 16 14 25 26 14 25 26 2 7 2 7 6 12 6 12 10 18 10 18 11 28 29 11 28 29 37 38 39 37 38 39 40 41 42 40 41 42 4 12 4 12 9 15 9 15 13 17 13 17 2 3 2 3 3 16 3 16 19 30 19 30 20 31 20 31 4 18 4 18 21 32 21 32 5 28 29 5 28 29 5 28 29 22 33 22 33 20 34 20 34 19 35 19 35 1 22 1 22 21 36 21 36 16 35 16 35 18 36 18 178.7221 -1.1925 -2.8856 177.1998 84.8976 -156.8189 -39.7352 -93.621 24.6625 141.7462 -177.6897 2.7196 0.7907 -178.8001 0.1226 -179.9141 179.8678 -0.1689 -0.1032 179.9081 -179.8318 0.1794 80.4085 -43.2236 -161.6088 -150.3645 86.0035 -32.3817 -174.665 64.744 -56.5178 55.5067 -65.0843 173.6539 55.37 -65.7874 173.582 -174.8334 64.0092 -56.6214 179.5441 -0.4183 -0.09 179.9477 0.3999 -179.2425 179.8981 0.2558 0.0248 -179.9629 -179.5158 0.4965 -0.6273 178.9605 179.3304 -1.0818 1.1543 -178.9299 -179.1854 0.7304 179.4721 -0.4868 -0.1669 179.8741 179.1073 -1.3862 -0.8088 178.6978 0.0474 -179.9629 -179.9625 0.0272 179.9866 0.0657 0.0 -179.9209 -175.8177 -50.9448 65.4296 66.3804 -168.7466 -52.3722 -52.6412 72.2317 -171.3939 179.9476 -0.0454 -0.0397 179.9673 -0.3367 179.9369 179.6222 -0.1043 0.3095 -179.9796 -179.2058 0.5052 179.991 -0.0138 -0.0859 179.9093 0.0254 -179.994 -179.9816 -0.001 0.2699 -179.4387 179.996 0.2874 179.9962 0.0154 0.001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 321.67579999999975 AuxInfo=1/0/N:23,24,19,20,15,16,22,18,14,11,17,21,8,10,13,9,6,7,12,1,4,5,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:42ClO1NNNC3C3C3C3C3CC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s3s8;s6;s3;s2s3s7;s4s10;s5s11;s8;s9;s10;s13;s15;s16s19;s1s17;s18s21;s5;s5;s11;s11;s4;s14;s14;s15;s16;s17;s18;s19;s20;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.543801 0.000000 8.200168 2.329288 0.000000 5.837098 2.876729 3.698507 0.000000 11.731210 4.481460 3.731805 6.938784 0.000000 5.345900 3.624357 2.858347 2.225922 6.465310 0.000000 6.274543 2.337165 2.398605 1.367413 5.853078 1.380736 0.000000 6.121520 4.143903 2.487271 3.585880 5.896121 1.457560 2.423600 0.000000 7.525478 3.637370 1.445292 4.132520 4.570307 2.477389 2.775821 1.418845 0.000000 4.022773 4.587031 4.258081 2.235748 7.830449 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5.350495 10.974100 11.313428 0.000000 12.775841 5.244283 4.943579 7.777532 1.477083 7.515264 6.822030 7.062239 5.782836 8.829230 3.768160 5.523038 8.935730 2.468646 8.040161 5.704159 10.060050 10.203716 7.980696 6.889804 11.168822 11.260493 2.450308 0.000000 10.152589 2.287107 2.094706 4.889263 2.774459 4.755415 3.895557 4.562253 3.381681 6.066536 1.100781 2.477966 6.098352 2.160786 5.810747 3.937142 7.391718 7.404038 6.140302 5.334034 8.463560 8.497933 3.692163 3.895062 0.000000 10.168891 3.707712 2.123132 5.716292 2.728159 4.821427 4.456700 4.103877 2.704858 6.257086 1.102104 3.295365 6.682781 2.212012 5.044973 2.630060 7.402077 8.072780 5.001241 3.955463 8.643847 8.962165 2.896287 4.174971 1.784456 0.000000 6.752350 2.718169 4.146589 1.019440 7.116169 3.267069 2.125970 4.543200 4.866054 3.296753 5.171342 2.769090 2.179024 5.873359 5.790488 6.279965 4.576108 2.939136 7.007263 7.209396 4.931167 4.304253 8.212272 7.744915 4.910782 6.017498 0.000000 10.135531 4.144173 2.715469 5.913255 2.165237 4.983749 4.704969 4.273439 3.054306 6.349805 2.201001 3.706895 6.803669 1.119240 5.110596 2.941921 7.432858 8.159114 5.047933 4.079272 8.657618 9.000719 2.652709 2.983062 3.087336 2.644915 6.241513 0.000000 10.324302 3.013458 2.781643 5.283692 2.109764 5.096061 4.340173 4.871525 3.781520 6.351752 2.155996 3.124470 6.414583 1.104485 6.022451 4.222149 7.618692 7.684659 6.303837 5.512235 8.678518 8.735446 3.384972 2.525903 2.407081 3.089035 5.328772 1.789583 0.000000 4.903975 6.283350 4.661049 4.954846 7.965495 2.766195 4.157677 2.174409 3.457383 2.996282 5.977659 5.020945 4.437842 6.634933 1.092657 3.910506 2.793741 5.404309 2.159993 3.423594 4.127818 5.268802 8.123985 9.020968 6.720234 6.077499 5.964489 6.096196 6.907599 0.000000 9.618109 4.968884 2.712048 6.243403 3.643926 4.664381 4.857249 3.469033 2.190020 6.081471 2.550029 4.129263 6.889936 2.931957 3.909581 1.092090 6.956709 8.293477 3.429165 2.154196 8.319039 8.927143 3.295624 4.945846 3.593935 2.032172 6.807284 2.487745 3.884172 5.002143 0.000000 2.894301 6.693360 5.722359 4.508095 9.309245 3.032446 4.301908 3.414794 4.860558 2.206763 7.182432 5.571766 3.477620 7.886404 2.996682 5.684078 1.091428 3.977124 4.213079 5.425216 2.161633 3.460100 9.704280 10.266788 7.721331 7.478753 5.496152 7.484657 7.919801 2.054458 6.759287 0.000000 4.967684 5.589681 6.573875 2.878087 9.856485 4.520481 4.187119 5.964072 6.843687 3.502774 7.823393 5.371963 2.193396 8.516428 6.772368 8.234511 3.981001 1.094509 8.164185 8.808161 3.439710 2.175959 10.870401 10.473637 7.702876 8.576245 2.892395 8.678180 7.992747 6.457456 8.997221 5.071494 0.000000 7.134500 7.530869 5.371589 6.998032 7.804699 4.699547 5.901225 3.456884 3.949082 5.363898 6.264291 6.275808 6.758060 6.745529 2.171436 3.441691 5.280664 7.840083 1.094597 2.184893 6.588774 7.758468 7.510115 8.922845 7.217582 6.009334 7.948814 6.000219 7.336357 2.489827 4.329698 4.453186 8.865302 0.000000 9.233506 7.001127 4.632648 7.483342 5.956132 5.388936 6.148448 3.940731 3.447557 6.535647 4.935580 5.922220 7.709846 5.243215 3.429691 2.164729 6.942368 9.008460 2.183444 1.095280 8.338212 9.280828 5.340102 7.123765 5.971415 4.411933 8.266005 4.501646 6.097611 4.330777 2.466548 6.373891 9.903162 2.520881 0.000000 2.898728 7.612695 8.000603 4.695131 11.546412 5.364652 5.670154 6.619573 7.840991 3.942413 9.412972 7.070839 3.418712 10.118438 6.934959 9.083428 3.459622 2.178033 8.308264 9.286637 2.180715 1.093448 12.379845 12.256233 9.508341 10.030013 5.103465 10.054464 9.731653 6.251227 10.020562 4.338518 2.516923 8.732955 10.340189 0.000000 13.532773 6.468089 5.448492 8.952173 2.119602 8.203176 7.769975 7.386882 5.954900 9.645221 4.081591 6.469842 10.020313 3.412451 8.116453 5.350211 10.774685 11.394130 7.683771 6.345189 12.033311 12.338216 1.104473 2.668148 4.397416 3.743210 9.087271 3.710478 4.209941 9.197718 4.300453 10.784344 11.811931 8.508542 6.243694 13.398818 0.000000 12.410533 6.241363 4.804647 8.332750 2.174128 7.287452 7.077411 6.339942 4.996592 8.707054 3.756945 5.960814 9.246493 2.819652 6.907938 4.242284 9.720495 10.628719 6.389799 5.083280 11.014929 11.446656 1.120448 2.802033 4.461795 3.521846 8.621571 2.551996 3.699666 7.969012 3.272211 9.632037 11.155742 7.157667 4.954777 12.517176 1.800709 0.000000 12.033750 5.565344 4.094891 7.767064 2.132212 6.764991 6.492083 5.841234 4.408136 8.222298 2.871058 5.300114 8.728861 2.712639 6.511730 3.713101 9.290185 10.130193 6.064193 4.727250 10.587867 10.987398 1.104642 3.408321 3.448314 2.231303 8.039221 2.887969 3.767512 7.601153 2.646712 9.240639 10.643118 6.909177 4.698212 12.066070 1.779539 1.800500 0.000000 12.573171 4.747968 4.939971 7.322906 2.120353 7.377687 6.524583 7.137805 5.955672 8.605796 3.889173 5.232990 8.540917 2.690581 8.238168 6.133015 9.891739 9.737014 8.361512 7.390010 10.906950 10.866117 3.400266 1.103806 3.796270 4.523407 7.168008 3.375450 2.295897 9.159300 5.505746 10.210756 9.906098 9.351572 7.760295 11.819232 3.658708 3.819367 4.232171 0.000000 12.784900 5.826405 5.318397 8.108875 2.181595 7.693200 7.132414 7.169743 5.963306 8.977493 4.326756 5.956635 9.171545 2.838098 8.029276 5.786605 10.129156 10.429846 7.899365 6.836886 11.249811 11.411105 2.802029 1.119495 4.660582 4.737808 8.152510 2.943655 2.866945 8.986313 5.077398 10.273836 10.751812 8.776207 7.010457 12.404810 3.110514 2.692425 3.831985 1.800741 0.000000 13.821096 6.086708 5.841411 8.741821 2.119651 8.508450 7.792387 8.021111 6.688978 9.843650 4.541339 6.443733 9.934970 3.412674 8.979232 6.508654 11.086630 11.204085 8.841992 7.672266 12.205002 12.285441 2.675592 1.105095 4.557041 4.782359 8.665327 3.953589 3.564423 9.987453 5.648637 11.284217 11.446174 9.763489 7.807142 13.281161 2.415426 3.131377 3.662565 1.786014 1.797947 0.000000 0.4701374 0.1048632 0.0882883 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 261 262 262 262 263 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 17020 NPrTT= 86462 LenC2= 14124 LenP2D= 44258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.45D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 260 260 261 261 262 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1432.59088857441 -1432.53563934771 0.055249226697 -1432.83756046232 -0.301921114608 -1432.89562189303 -0.058061430710 -1432.99218706099 -0.096565167965 -1433.00291369968 -0.010726638684 -1433.00523788619 -0.002324186515 -1433.00563613349 -0.000398247293 -1433.00565699398 -0.000020860497 -1433.00580890390 -0.000151909917 -1433.00580871387 0.000000190028 -1433.00580940068 -0.000000686806 -1433.00580966925 -0.000000268569 -1433.00580974718 -0.000000077932 -1433.00580975161 -0.000000004430 -1433.00580975199 -0.000000000385 -1433.00580975193 0.000000000065 -1433.00580975192 0.000000000010 -1433.00580975 18 1.428373661347e+03 -7.508483537351e+03 2.571365218730e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769683. IVT= 264578 IEndB= 264578 NGot= 4160749568 MDV= 3341554306 LenX= 3341554306 LenY= 3341473209 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.77523159e-01 4.57116228e-01 2.58778495e-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 17 8 7 7 7 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 -0.035644333 0.027367645 0.006872463 0.026127350 -0.059030445 -0.008346399 -0.016540641 0.026365369 -0.000304670 0.002172285 -0.034254495 -0.003208762 0.006734052 -0.004080362 -0.002248126 0.016469286 0.030640617 0.000734629 0.001581989 0.002633911 -0.000060484 -0.023017015 -0.011751893 0.001594006 0.012586753 -0.019003060 -0.002894458 -0.011810028 0.028239355 0.004035267 -0.007456110 -0.017024891 -0.006922722 -0.014770504 0.041248087 0.005665916 -0.006458976 -0.020989359 -0.001079425 0.001397988 -0.004127938 -0.005776841 -0.000038009 0.012574026 0.001167932 0.011204057 0.002109524 0.000370630 0.001677611 0.010099554 0.000702540 0.001630521 -0.004230516 -0.000600577 -0.014668604 0.010234528 0.002559528 0.010971861 0.002051989 -0.001470383 0.038919070 -0.002211704 -0.005114009 -0.010139462 -0.024087410 -0.000806945 0.013510970 -0.005057090 -0.008580413 0.003707703 -0.010523657 -0.000613695 -0.000790277 -0.006063317 0.000793476 0.002469482 0.007697755 0.002641569 0.005219851 -0.007181582 -0.001328917 -0.003587023 0.013600750 0.007627422 -0.001859257 -0.004972036 -0.000197056 -0.007896812 -0.003800499 0.000609529 0.004878692 -0.005604413 -0.001108083 -0.000141467 0.006035361 0.000517359 -0.001672759 -0.006124073 -0.000329776 -0.002712562 0.005558090 0.000845392 0.004899306 0.003898541 -0.000292491 -0.005143610 -0.000166282 0.000636682 0.005046418 -0.001708392 0.002634885 -0.003670725 0.014172948 0.005482863 -0.004355733 0.000670800 -0.005072061 -0.004238222 -0.003993292 0.002197778 -0.000207055 0.010664271 0.010607602 0.005613940 0.000123582 -0.001941177 0.059030445 0.012504505 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1433.02972728779 -1433.02973505276 -0.000007764972 -1433.02973494659 0.000000106168 -1433.02973509730 -0.000000150713 -1433.02973510798 -0.000000010681 -1433.02973510928 -0.000000001301 -1433.02973510959 -0.000000000306 -1433.02973510965 -0.000000000059 -1433.02973510963 0.000000000024 -1433.02973511 9 1.426915057726e+03 -7.449625943858e+03 2.542845082019e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769683. IVT= 264578 IEndB= 264578 NGot= 4160749568 MDV= 3341554306 LenX= 3341554306 LenY= 3341473209 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= 40470 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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-0.21325 -0.11259 0.20589 1.17434 0.81382 0.75604 0.39646 0.93062 0.83204 0.81549 -0.10335 -0.01235 0.19665 1.17428 0.81380 0.74566 0.46330 0.90882 0.89747 0.82017 -0.12632 -0.11082 0.21910 1.17431 0.81414 0.73528 0.65014 0.74119 0.98610 0.91240 0.05363 0.23191 0.12561 1.17442 0.81388 0.78169 0.20460 0.90145 0.84356 0.78231 0.19040 0.08286 0.17958 1.17433 0.81392 0.75998 0.31725 0.87095 0.89912 0.82272 -0.04308 -0.01267 0.20132 1.17435 0.81419 0.73309 0.62603 0.79128 0.95291 0.88360 0.01702 0.25977 0.12045 1.17435 0.81398 0.75011 0.55939 0.94194 0.91255 0.76702 0.16183 0.04400 0.24969 1.17431 0.81403 0.74780 0.53889 0.93331 0.91192 0.79053 0.14973 0.01537 0.26635 1.17432 0.81396 0.74693 0.55522 0.89686 0.95021 0.78337 -0.05804 0.20164 0.22752 1.17432 0.81413 0.74594 0.54418 0.90118 0.94098 0.79211 0.02019 0.17087 0.24742 1.17438 0.81411 0.75052 0.54448 0.91061 0.93859 0.76584 -0.00630 0.14289 0.24448 1.17440 0.81410 0.75223 0.56091 0.92306 0.92778 0.75612 0.03578 0.08143 0.24141 1.17447 0.81393 0.74223 0.68832 0.82095 0.87219 0.84242 -0.02389 -0.01619 0.25263 1.17438 0.81409 0.75245 0.54357 0.94471 0.89219 0.77656 0.12646 -0.03654 0.23274 1.17430 0.81434 0.73424 0.68853 0.91459 0.83126 0.92837 0.20337 0.12747 0.20110 1.17431 0.81435 0.73468 0.68574 0.91398 0.90392 0.85416 0.20469 0.18442 0.14828 0.50557 0.21588 0.51691 0.24563 0.48288 0.18114 0.51229 0.27615 0.51454 0.23525 0.51992 0.26186 0.51801 0.23425 0.51417 0.23717 0.51328 0.23941 0.51563 0.25229 0.51581 0.25506 0.51118 0.23340 0.51289 0.25711 0.50810 0.30012 0.51584 0.26800 0.51346 0.25047 0.50936 0.30075 0.51307 0.26398 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 Cl O N N N 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 -0.069819 -0.283581 -0.210937 -0.444958 -0.079748 0.202062 0.012097 0.287846 0.200234 0.194540 -0.424707 0.045266 0.196178 -0.372676 -0.374842 -0.342235 -0.291996 -0.351317 -0.279589 -0.267213 -0.167063 -0.220608 -0.617575 -0.618529 0.278557 0.237465 0.335980 0.211557 0.250205 0.218217 0.247732 0.248659 0.247310 0.232080 0.229126 0.255417 0.230002 0.191783 0.216160 0.236072 0.189890 0.222958 0.00000 8.50456780e-01 3.07973197e-01 3.04045415e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1616 0.7828 0.7728 2.4254 -142.2681 -138.8503 -152.7042 18.8258 4.4454 -3.6481 2.3394 5.7572 -8.0967 18.8258 4.4454 -3.6481 233.7060 -7.3595 -19.5382 -20.7242 -47.7125 9.7709 41.3920 -19.2105 2.3954 -12.7480 -12156.5700 -2510.1158 -418.6482 550.3613 156.3799 334.7117 33.3942 27.9552 61.8014 -2390.0788 -2175.4723 -571.0077 -71.6246 24.2312 37.0045 0 -1433.0297351 3.76E-9 2.206E-5 1.7393174,4.2803441,-6.0196615,13.9964889,3.3050499,-2.7122573 C01 [X(C19H18Cl1N3O1)] 0.8504568 0.3079732 0.3040454 @ -0.000052671 0.000042140 0.000004518 -0.000005155 0.000011436 0.000005863 -0.000031801 0.000004361 0.000006133 -0.000053499 0.000033085 0.000011510 -0.000017757 0.000018288 0.000039642 -0.000022454 -0.000001105 0.000008018 0.000030928 -0.000038973 -0.000013356 0.000019856 0.000016652 -0.000002429 -0.000004728 -0.000035068 -0.000003089 0.000016638 -0.000052808 -0.000008725 0.000048755 0.000020483 -0.000035875 -0.000031006 0.000019346 0.000007199 0.000040645 0.000024447 -0.000003368 0.000039110 -0.000010013 0.000023058 0.000002463 0.000001397 -0.000001476 -0.000018990 0.000021377 -0.000001574 -0.000029067 0.000039228 0.000000319 0.000002360 -0.000003810 -0.000003031 -0.000020907 -0.000011630 0.000004038 0.000024783 -0.000020339 -0.000005382 0.000088132 -0.000104340 -0.000016136 -0.000027374 0.000043290 0.000001740 -0.000018308 -0.000013211 0.000015760 -0.000000551 0.000012153 -0.000005209 0.000006110 -0.000001100 0.000006098 -0.000023697 0.000004801 0.000015468 0.000009940 0.000003282 -0.000001495 0.000008919 -0.000013467 -0.000016658 -0.000016803 0.000014770 -0.000004395 0.000007184 0.000002886 -0.000001583 0.000007776 -0.000006243 0.000001168 -0.000000543 -0.000011551 -0.000002222 0.000004532 0.000003885 -0.000002571 0.000005244 -0.000003120 -0.000003591 -0.000008429 -0.000001741 0.000002096 0.000009781 -0.000001571 -0.000003949 0.000000948 0.000010236 0.000000309 0.000003155 -0.000003104 -0.000006777 0.000009366 -0.000011596 0.000006361 0.000004777 0.000006215 -0.000005625 -0.000001859 -0.000007591 -0.000016863 -0.000005803 -0.000001378 0.000006084 321.67579999999975 AuxInfo=1/0/N:23,24,19,20,15,16,22,18,14,11,17,21,8,10,13,9,6,7,12,1,4,5,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:42ClO1NNNC3C3C3C3C3CC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s3s8;s6;s3;s2s3s7;s4s10;s5s11;s8;s9;s10;s13;s15;s16s19;s1s17;s18s21;s5;s5;s11;s11;s4;s14;s14;s15;s16;s17;s18;s19;s20;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000044422 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C19H18ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 321.67579999999975 0 1 AuxInfo=1/0/N:23,24,19,20,15,16,22,18,14,11,17,21,8,10,13,9,6,7,12,1,4,5,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:42ClO1NNNC3C3C3C3C3CC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s3s8;s6;s3;s2s3s7;s4s10;s5s11;s8;s9;s10;s13;s15;s16s19;s1s17;s18s21;s5;s5;s11;s11;s4;s14;s14;s15;s16;s17;s18;s19;s20;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11288.inp" -scrdir="/scratch/" chk=000044422-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 000044422 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 35 16 14 14 14 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 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 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 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 (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| 0.000113 0.000036 0.091182 0.020964 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.543592e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2046.8360447628 284 660 284 89 89 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 42 42 42 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 0 321.67579999999975 AuxInfo=1/0/N:23,24,19,20,15,16,22,18,14,11,17,21,8,10,13,9,6,7,12,1,4,5,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:42ClO1NNNC3C3C3C3C3CC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s3s8;s6;s3;s2s3s7;s4s10;s5s11;s8;s9;s10;s13;s15;s16s19;s1s17;s18s21;s5;s5;s11;s11;s4;s14;s14;s15;s16;s17;s18;s19;s20;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.713107 0.000000 8.282555 2.369920 0.000000 5.977046 2.920879 3.714708 0.000000 11.920824 4.528212 3.812794 7.039509 0.000000 5.439559 3.705106 2.847061 2.298881 6.550317 0.000000 6.375905 2.401753 2.400251 1.389410 5.947177 1.406883 0.000000 6.196963 4.224216 2.492733 3.648870 5.978030 1.449272 2.453327 0.000000 7.626026 3.675109 1.422624 4.174023 4.607801 2.478080 2.791417 1.445782 0.000000 4.104031 4.673223 4.264283 2.301687 7.940020 1.457523 2.289169 2.690512 3.910565 0.000000 9.768266 2.758992 1.485999 4.947011 2.495425 4.332565 3.750422 3.861313 2.534560 5.741204 0.000000 7.802246 1.278372 1.419511 2.499119 4.617525 2.541612 1.447092 2.945942 2.503992 3.699997 2.453771 0.000000 4.599753 4.276952 4.636848 1.396068 8.164147 2.330383 2.262556 3.771053 4.710791 1.448110 6.012813 3.652269 0.000000 10.465019 3.469839 2.516192 5.699298 1.477694 5.127974 4.568403 4.618749 3.330188 6.501215 1.549824 3.328333 6.761083 0.000000 5.889112 5.645644 3.776311 4.829731 6.941579 2.531030 3.783121 1.423022 2.467996 3.280116 5.002091 4.367450 4.625423 5.654963 0.000000 8.554949 4.838514 2.469703 5.596914 4.458566 3.779529 4.214963 2.471626 1.423741 5.143670 2.913418 3.791831 6.076494 3.460758 2.817866 0.000000 2.785989 6.091683 5.496855 3.631811 9.156791 2.656804 3.699246 3.491394 4.887570 1.421107 6.982513 5.083951 2.467618 7.711351 3.514181 5.929147 0.000000 4.110052 5.445108 6.036038 2.539825 9.500139 3.684372 3.644853 5.094422 6.109432 2.506235 7.386581 4.982777 1.411529 8.106208 5.785076 7.457992 2.886505 0.000000 7.055073 6.450657 4.277014 6.090638 6.840428 3.812730 4.919605 2.467843 2.854487 4.680100 5.198388 5.203845 6.002488 5.730457 1.403448 2.449824 4.862517 7.186042 0.000000 8.311209 6.104883 3.758886 6.405570 5.700269 4.293865 5.085780 2.845478 2.461268 5.452558 4.318600 4.964274 6.614828 4.765941 2.434930 1.405681 5.920460 7.917565 1.416851 0.000000 1.828252 6.918480 6.679933 4.149908 10.332661 3.847061 4.623632 4.850534 6.209933 2.418577 8.159012 6.066097 2.771816 8.879409 4.908674 7.307558 1.401458 2.443349 6.239540 7.321135 0.000000 2.791802 6.677926 6.933972 3.761672 10.512107 4.272412 4.633537 5.530291 6.748029 2.849532 8.360863 6.054870 2.416819 9.078943 5.893625 7.991849 2.484081 1.407483 7.279660 8.219439 1.419875 0.000000 12.455767 5.678748 4.458865 8.009116 1.475963 7.158072 6.789343 6.318876 4.898555 8.599543 3.181648 5.545959 9.025570 2.466842 7.048090 4.313182 9.706611 10.408504 6.655813 5.350495 10.974100 11.313428 0.000000 12.775841 5.244283 4.943579 7.777531 1.477083 7.515264 6.822030 7.062239 5.782837 8.829230 3.768161 5.523037 8.935730 2.468647 8.040162 5.704159 10.060050 10.203716 7.980696 6.889804 11.168823 11.260493 2.450309 0.000000 10.152588 2.287106 2.094705 4.889262 2.774460 4.755413 3.895556 4.562253 3.381680 6.066536 1.100781 2.477965 6.098351 2.160786 5.810747 3.937141 7.391717 7.404037 6.140301 5.334033 8.463560 8.497933 3.692163 3.895063 0.000000 10.168891 3.707711 2.123132 5.716292 2.728159 4.821427 4.456700 4.103877 2.704858 6.257086 1.102104 3.295365 6.682781 2.212011 5.044973 2.630060 7.402077 8.072780 5.001242 3.955464 8.643848 8.962165 2.896287 4.174971 1.784455 0.000000 6.752349 2.718168 4.146589 1.019440 7.116169 3.267069 2.125969 4.543200 4.866053 3.296753 5.171341 2.769090 2.179024 5.873358 5.790487 6.279965 4.576108 2.939136 7.007262 7.209395 4.931167 4.304254 8.212271 7.744914 4.910781 6.017498 0.000000 10.135531 4.144173 2.715469 5.913255 2.165237 4.983749 4.704969 4.273439 3.054306 6.349805 2.201002 3.706895 6.803669 1.119240 5.110596 2.941921 7.432857 8.159114 5.047933 4.079272 8.657618 9.000719 2.652709 2.983062 3.087336 2.644916 6.241512 0.000000 10.324301 3.013458 2.781643 5.283691 2.109764 5.096060 4.340173 4.871525 3.781519 6.351752 2.155996 3.124469 6.414582 1.104484 6.022451 4.222149 7.618691 7.684659 6.303836 5.512234 8.678518 8.735446 3.384972 2.525903 2.407081 3.089034 5.328771 1.789582 0.000000 4.903974 6.283350 4.661050 4.954846 7.965496 2.766196 4.157677 2.174410 3.457383 2.996282 5.977659 5.020946 4.437842 6.634932 1.092657 3.910507 2.793740 5.404309 2.159993 3.423594 4.127818 5.268802 8.123986 9.020969 6.720234 6.077500 5.964489 6.096196 6.907599 0.000000 9.618108 4.968884 2.712047 6.243403 3.643926 4.664380 4.857249 3.469033 2.190020 6.081471 2.550029 4.129263 6.889935 2.931957 3.909581 1.092090 6.956708 8.293477 3.429164 2.154195 8.319040 8.927143 3.295624 4.945847 3.593935 2.032172 6.807283 2.487745 3.884172 5.002143 0.000000 2.894301 6.693360 5.722360 4.508095 9.309245 3.032447 4.301908 3.414795 4.860558 2.206763 7.182433 5.571767 3.477620 7.886403 2.996682 5.684079 1.091428 3.977124 4.213079 5.425216 2.161633 3.460100 9.704280 10.266789 7.721331 7.478754 5.496152 7.484657 7.919801 2.054457 6.759287 0.000000 4.967684 5.589681 6.573876 2.878088 9.856486 4.520482 4.187119 5.964073 6.843688 3.502774 7.823393 5.371964 2.193397 8.516428 6.772369 8.234512 3.981001 1.094509 8.164185 8.808161 3.439710 2.175959 10.870402 10.473637 7.702875 8.576245 2.892395 8.678180 7.992747 6.457456 8.997221 5.071495 0.000000 7.134500 7.530869 5.371588 6.998031 7.804699 4.699547 5.901224 3.456884 3.949082 5.363898 6.264290 6.275808 6.758059 6.745529 2.171435 3.441691 5.280663 7.840083 1.094597 2.184893 6.588774 7.758468 7.510115 8.922845 7.217581 6.009334 7.948814 6.000219 7.336357 2.489827 4.329697 4.453186 8.865303 0.000000 9.233506 7.001127 4.632647 7.483341 5.956132 5.388935 6.148448 3.940730 3.447557 6.535647 4.935580 5.922221 7.709845 5.243215 3.429691 2.164728 6.942367 9.008460 2.183444 1.095280 8.338212 9.280828 5.340102 7.123765 5.971415 4.411933 8.266005 4.501647 6.097611 4.330777 2.466547 6.373891 9.903162 2.520881 0.000000 2.898727 7.612695 8.000604 4.695132 11.546413 5.364652 5.670154 6.619573 7.840991 3.942413 9.412973 7.070839 3.418712 10.118438 6.934959 9.083428 3.459623 2.178033 8.308263 9.286637 2.180715 1.093448 12.379846 12.256233 9.508341 10.030014 5.103466 10.054464 9.731653 6.251227 10.020562 4.338518 2.516924 8.732954 10.340189 0.000000 13.532773 6.468089 5.448491 8.952172 2.119602 8.203175 7.769974 7.386881 5.954900 9.645221 4.081591 6.469841 10.020312 3.412451 8.116453 5.350211 10.774684 11.394129 7.683770 6.345188 12.033311 12.338215 1.104473 2.668149 4.397416 3.743209 9.087270 3.710478 4.209941 9.197718 4.300453 10.784344 11.811931 8.508541 6.243693 13.398818 0.000000 12.410533 6.241364 4.804647 8.332750 2.174127 7.287452 7.077411 6.339942 4.996593 8.707054 3.756945 5.960814 9.246493 2.819653 6.907939 4.242284 9.720495 10.628719 6.389799 5.083280 11.014930 11.446657 1.120448 2.802034 4.461795 3.521846 8.621571 2.551997 3.699667 7.969013 3.272212 9.632037 11.155743 7.157667 4.954777 12.517176 1.800708 0.000000 12.033749 5.565344 4.094890 7.767064 2.132212 6.764990 6.492082 5.841233 4.408136 8.222298 2.871058 5.300114 8.728860 2.712639 6.511730 3.713101 9.290184 10.130193 6.064193 4.727249 10.587867 10.987398 1.104642 3.408321 3.448314 2.231303 8.039221 2.887970 3.767512 7.601153 2.646712 9.240639 10.643118 6.909176 4.698212 12.066070 1.779539 1.800500 0.000000 12.573171 4.747969 4.939971 7.322906 2.120352 7.377687 6.524583 7.137805 5.955672 8.605796 3.889173 5.232990 8.540917 2.690582 8.238169 6.133015 9.891739 9.737014 8.361512 7.390010 10.906951 10.866117 3.400266 1.103805 3.796270 4.523406 7.168008 3.375450 2.295898 9.159301 5.505746 10.210756 9.906098 9.351571 7.760295 11.819232 3.658708 3.819367 4.232171 0.000000 12.784900 5.826406 5.318397 8.108875 2.181595 7.693200 7.132414 7.169744 5.963307 8.977494 4.326757 5.956635 9.171545 2.838099 8.029277 5.786606 10.129156 10.429846 7.899365 6.836886 11.249812 11.411106 2.802029 1.119496 4.660582 4.737808 8.152510 2.943655 2.866946 8.986313 5.077398 10.273837 10.751812 8.776207 7.010457 12.404810 3.110514 2.692426 3.831985 1.800741 0.000000 13.821097 6.086708 5.841411 8.741821 2.119651 8.508450 7.792388 8.021111 6.688978 9.843651 4.541339 6.443733 9.934969 3.412675 8.979232 6.508654 11.086630 11.204086 8.841992 7.672266 12.205003 12.285442 2.675592 1.105096 4.557042 4.782359 8.665327 3.953589 3.564424 9.987454 5.648637 11.284217 11.446174 9.763489 7.807142 13.281161 2.415426 3.131377 3.662565 1.786013 1.797947 0.000000 C19H18ClN3O 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 0 321.67579999999975 AuxInfo=1/0/N:23,24,19,20,15,16,22,18,14,11,17,21,8,10,13,9,6,7,12,1,4,5,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1/rA:42ClO1NNNC3C3C3C3C3CC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s3s8;s6;s3;s2s3s7;s4s10;s5s11;s8;s9;s10;s13;s15;s16s19;s1s17;s18s21;s5;s5;s11;s11;s4;s14;s14;s15;s16;s17;s18;s19;s20;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4701374 0.1048632 0.0882883 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= 17020 NPrTT= 86462 LenC2= 14124 LenP2D= 44258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.45D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 260 261 261 262 262 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1432.64159058873 -1432.51609723042 0.125493358304 -1432.85317417664 -0.337076946218 -1432.94679078418 -0.093616607543 -1433.00999848301 -0.063207698821 -1433.02629454201 -0.016296059004 -1433.02916682074 -0.002872278733 -1433.02953610230 -0.000369281560 -1433.02956618394 -0.000030081637 -1433.02973533596 -0.000169152019 -1433.02973481875 0.000000517206 -1433.02973596125 -0.000001142495 -1433.02973623435 -0.000000273107 -1433.02973634281 -0.000000108456 -1433.02973634956 -0.000000006745 -1433.02973635018 -0.000000000624 -1433.02973635018 -0.000000000001 -1433.02973635014 0.000000000045 -1433.02973635 18 1.426915054862e+03 -7.449625948716e+03 2.542845112741e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830770151. IVT= 265046 IEndB= 265046 NGot= 4160749568 MDV= 3341553838 LenX= 3341553838 LenY= 3341472741 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= 40470 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 4160748860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830517673. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 9.57D+02 2.23D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 2.62D+02 2.54D+00. 126 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 1.42D+00 1.77D-01. 126 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 1.10D-03 3.63D-03. 92 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 2.76D-07 3.19D-05. 20 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 2.00D-11 5.26D-07. 2 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 4.13D-15 9.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 618 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 386.007 11.029 284.986 -15.444 6.437 115.498 653.712 -14.631 675.814 -49.536 33.186 186.345 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3499.300S 2017-05-11T07:05:52.000+02:00 -100.70203 -18.73968 -14.06115 -14.05993 -13.99557 -10.00923 -9.96913 -9.96696 -9.96306 -9.95622 -9.93502 -9.93473 -9.93328 -9.93082 -9.92936 -9.92772 -9.92758 -9.92583 -9.91748 -9.91743 -9.91678 -9.91598 -9.91336 -9.91248 -9.18105 -7.00682 -6.99301 -6.99283 -0.95678 -0.91842 -0.88240 -0.84066 -0.80975 -0.78784 -0.76068 -0.75286 -0.70939 -0.69311 -0.68740 -0.67455 -0.67250 -0.64170 -0.61944 -0.59617 -0.58420 -0.56901 -0.56067 -0.53657 -0.52766 -0.51683 -0.50234 -0.48466 -0.45695 -0.44807 -0.43654 -0.43246 -0.42873 -0.41858 -0.41757 -0.41365 -0.40897 -0.40149 -0.39557 -0.38894 -0.38349 -0.37915 -0.36807 -0.35767 -0.35030 -0.34875 -0.34540 -0.34136 -0.33668 -0.33413 -0.32787 -0.32419 -0.32139 -0.30884 -0.30602 -0.28508 -0.27704 -0.26960 -0.26921 -0.24255 -0.21750 -0.21447 -0.20900 -0.18982 -0.16541 -0.08837 -0.05473 -0.04397 -0.03605 -0.01710 -0.00872 0.05126 0.05230 0.05544 0.07592 0.08071 0.09204 0.09661 0.10310 0.10574 0.10768 0.10881 0.12156 0.12384 0.12609 0.13248 0.13314 0.13678 0.14612 0.14938 0.15181 0.16150 0.16558 0.17210 0.18142 0.18387 0.18663 0.19034 0.19436 0.19752 0.20401 0.20693 0.21227 0.22231 0.22774 0.23465 0.23821 0.24597 0.24953 0.26054 0.26063 0.27162 0.27229 0.27720 0.28265 0.28932 0.29088 0.29734 0.30002 0.31024 0.31488 0.33166 0.33271 0.33487 0.33829 0.34194 0.34425 0.34716 0.35365 0.35708 0.36076 0.36439 0.36711 0.37247 0.37286 0.37633 0.38239 0.38884 0.39256 0.39581 0.40129 0.40338 0.41160 0.41735 0.41972 0.42210 0.42804 0.43782 0.44292 0.45193 0.47049 0.47853 0.48862 0.49477 0.49762 0.50354 0.51381 0.53087 0.54416 0.55069 0.55385 0.56373 0.57613 0.57868 0.59957 0.60632 0.61782 0.63301 0.64264 0.64536 0.65532 0.66411 0.67903 0.68764 0.69095 0.69380 0.70997 0.72994 0.73778 0.78226 0.79060 0.79480 0.80949 0.82637 0.83610 0.84062 0.85239 0.86575 0.87785 0.89988 0.91537 0.93115 0.93777 0.94234 0.94740 0.96631 0.97578 0.97747 0.99028 0.99547 1.01190 1.01893 1.03339 1.04365 1.08140 1.09246 1.09463 1.10291 1.10909 1.11850 1.12533 1.13554 1.13884 1.15877 1.17020 1.18378 1.20060 1.20766 1.22300 1.23876 1.28202 1.29601 1.30556 1.33209 1.37201 1.39080 1.45383 1.47416 1.50762 1.53118 1.58486 1.74405 5.87619 5.90986 5.91338 8.82542 22.25215 22.42823 22.47827 22.50456 22.53333 22.55893 22.56504 22.57514 22.58934 22.59139 22.62593 22.64471 22.66501 22.68343 22.70180 22.70749 22.75285 22.78757 22.81385 31.50923 31.51676 31.52951 41.57933 217.72976 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 Cl O N N N 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 -0.069828 -0.283601 -0.210871 -0.444972 -0.079763 0.202155 0.012028 0.287816 0.200154 0.194493 -0.424702 0.045435 0.196135 -0.372611 -0.374892 -0.342163 -0.292002 -0.351294 -0.279581 -0.267248 -0.167046 -0.220607 -0.617588 -0.618511 0.278537 0.237441 0.335977 0.211542 0.250187 0.218245 0.247704 0.248657 0.247309 0.232074 0.229132 0.255420 0.230006 0.191786 0.216152 0.236067 0.189879 0.222953 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 O N N N C C C C C C C C C C C C C C C C C C C -0.069828 -0.283601 -0.210871 -0.108995 -0.079763 0.202155 0.012028 0.287816 0.200154 0.194493 0.091275 0.045435 0.196135 0.089117 -0.156647 -0.094459 -0.043344 -0.103986 -0.047507 -0.038116 -0.167046 0.034812 0.020356 0.030388 0.00000 8.34745550e-01 3.33136819e-01 3.20547381e-01 3.86007066e+02 1.10286634e+01 2.84986007e+02 -1.54435030e+01 6.43717349e+00 1.15498166e+02 -6.8138 -0.0011 0.0009 0.0013 4.0012 5.5594 19.7698 27.9069 40.7009 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5597 27.8502 40.6443 61.3615 81.6530 94.4374 103.1710 109.2571 149.1966 172.8577 178.8261 207.4150 215.7701 233.1033 241.1626 275.8372 313.6807 326.3028 339.1511 360.7338 371.3413 389.1990 397.8278 411.6250 418.2741 429.0315 442.0423 449.3867 476.1054 540.1597 560.8753 576.7098 611.2835 616.1331 645.3301 650.1067 664.0515 670.5768 718.1404 726.3593 747.4683 751.8416 774.4887 779.2492 804.4785 805.2205 828.9073 846.6110 871.9664 875.3602 933.7979 939.0223 941.9432 957.0398 976.9792 1015.7375 1035.0472 1036.2411 1043.2997 1059.1925 1063.9379 1081.1649 1091.5089 1117.8796 1129.4053 1137.1781 1156.1903 1179.1441 1180.7471 1214.3187 1233.0347 1247.9466 1260.6093 1267.6625 1295.4592 1295.5950 1312.3559 1321.9277 1349.8545 1358.6706 1377.8845 1384.5584 1401.4682 1420.5725 1438.4782 1442.2402 1446.8347 1455.8748 1461.5189 1465.7952 1468.3973 1473.7921 1477.1879 1482.9129 1485.7488 1504.7489 1544.3252 1561.9839 1574.0195 1617.0089 1621.5526 1629.9034 2849.0800 2856.1901 2872.7285 3019.7893 3022.4101 3039.0460 3048.8686 3075.1287 3083.2726 3111.1801 3137.0507 3148.5902 3155.4529 3174.9120 3177.6755 3181.2804 3190.1114 3593.2956 6.4464 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