Gaussian 09 GINC-KIMIK2108 CBGUSER 000150531 EM64L-G09RevD.01 2-Sep-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 323.6717999999998 0 1 AuxInfo=1/0/N:23,24,21,22,19,20,13,14,15,17,18,11,7,9,12,10,8,16,1,6,4,3,5,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,24.1/rA:43ClO1N2NNNC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;s8;s6s7;s10;s3s11;s4;s5s13;s7;s2s4s9;s9;s1s15s17;s11;s12;s19;s20s21;s5;s5;s13;s13;s14;s14;s15;s4;s17;s19;s20;s6;s6;s21;s23;s23;s23;s24;s24;s24;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27523.inp" -scrdir="/scratch/" chk=000150531.chk nprocshared=8 mem=21GB #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 000150531 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 35 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 11 11 12 13 13 13 14 14 15 15 17 17 19 19 20 20 21 21 22 23 23 23 24 24 24 18 16 8 12 13 16 30 14 23 24 10 34 35 8 10 15 9 16 17 11 12 19 20 14 25 26 27 28 18 29 18 31 21 32 22 33 22 36 43 37 38 39 40 41 42 1.7202 1.2413 1.347 1.3471 1.4452 1.3975 1.0147 1.4572 1.4643 1.4642 1.4215 1.008 1.0082 1.4051 1.3985 1.4058 1.3924 1.4591 1.397 1.3985 1.4051 1.4058 1.3923 1.5216 1.0955 1.094 1.0985 1.0978 1.3918 1.0852 1.389 1.0871 1.3917 1.0847 1.3971 1.0885 1.389 1.0858 1.086 1.0959 1.0961 1.0958 1.0961 1.0943 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 13 13 16 14 14 23 10 10 34 8 8 10 3 3 7 8 8 16 6 6 7 10 10 12 3 3 11 4 4 4 14 14 25 5 5 5 13 13 27 7 7 18 2 2 4 9 9 18 1 1 15 11 11 21 12 12 22 19 19 22 20 20 21 5 5 5 37 37 38 5 5 5 40 40 41 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 12 12 12 13 13 13 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 12 16 30 30 23 24 24 34 35 35 10 15 15 7 9 9 16 17 17 7 11 11 12 19 19 11 20 20 14 25 26 25 26 26 13 27 28 27 28 28 18 29 29 4 9 9 18 31 31 15 17 17 21 32 32 22 33 33 22 36 36 21 43 43 37 38 39 38 39 39 40 41 42 41 42 42 120.0987 123.3878 116.215 120.112 110.6471 110.6581 110.248 121.8386 121.6823 116.4787 117.776 120.4487 121.7753 121.8867 120.0647 118.0486 120.5364 121.6522 117.8114 119.7366 119.6867 120.5767 117.7732 121.781 120.4458 121.8886 120.0627 118.0487 111.234 110.0065 104.2678 110.909 112.1487 108.0358 110.34 111.5436 109.7261 109.9336 108.5362 106.6506 120.3762 122.4839 117.1399 122.862 120.3071 116.8215 119.9723 121.7245 118.2647 120.2769 120.221 119.502 120.3782 123.3175 116.3044 121.6541 119.7647 118.5813 119.5075 120.278 120.2145 119.9658 119.9287 120.1056 110.5507 112.1585 110.6175 108.3738 106.5348 108.407 112.4894 111.9354 110.2913 109.359 107.5779 104.8213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 8 8 16 16 16 30 30 30 13 13 30 30 23 23 23 24 24 24 14 14 14 24 24 24 14 14 14 23 23 23 34 34 35 35 10 10 15 15 8 8 15 15 8 8 10 10 3 3 7 7 8 8 17 17 8 8 16 16 6 6 7 7 10 10 19 19 10 10 12 12 3 3 11 11 4 4 4 25 25 25 26 26 26 7 7 29 29 9 9 31 31 11 11 32 32 12 12 33 33 19 19 36 36 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 8 8 12 12 13 13 13 13 13 13 16 16 16 16 14 14 14 14 14 14 23 23 23 23 23 23 24 24 24 24 24 24 10 10 10 10 8 8 8 8 10 10 10 10 15 15 15 15 9 9 9 9 16 16 16 16 17 17 17 17 11 11 11 11 12 12 12 12 19 19 19 19 20 20 20 20 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 22 7 9 11 20 14 25 26 14 25 26 2 9 2 9 13 27 28 13 27 28 37 38 39 37 38 39 40 41 42 40 41 42 7 11 7 11 3 9 3 9 6 11 6 11 18 29 18 29 16 17 16 17 2 4 2 4 18 31 18 31 12 19 12 19 3 20 3 20 21 32 21 32 22 33 22 33 5 27 28 5 27 28 5 27 28 1 17 1 17 1 15 1 15 22 36 22 36 21 43 21 43 20 43 20 43 -0.005 -179.9915 0.0105 179.9999 -119.9935 3.3009 118.9319 66.1475 -170.5581 -54.9272 -0.0014 -178.8841 173.6289 -5.2538 -178.3987 59.1036 -58.854 59.0996 -63.3981 178.6443 58.8759 -62.199 176.6368 -178.3835 60.5416 -60.6226 51.4697 -72.1373 171.5727 -71.2645 165.1285 48.8385 0.1493 -179.8933 179.9229 -0.1196 0.0013 179.9881 -179.9961 -0.0094 179.9539 -0.0031 -0.0487 179.9943 0.0025 -179.9911 -179.9949 0.0115 -0.0734 -179.9968 179.9396 0.0162 -28.8441 150.0689 151.0823 -30.0048 -0.016 177.6856 -179.9415 -2.2399 -179.9489 0.0461 0.0082 -179.9968 -0.012 179.9984 179.9929 0.0033 -179.9997 -0.0004 -0.0048 179.9945 -179.9867 0.0068 0.0031 179.9966 178.7897 -57.7727 58.5273 56.0131 179.4506 -64.2493 -64.8744 58.5632 174.8632 -179.974 -0.002 0.02 179.992 179.9805 0.0085 2.2001 -177.7719 -0.0001 -179.9964 -179.9995 0.0042 -0.008 179.9994 179.9984 0.0058 0.0064 179.999 -179.9973 -0.0047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 258 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 43 43 43 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= 17391 NPrTT= 88131 LenC2= 13925 LenP2D= 43052. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 2.99D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00359 0.00560 0.00765 0.00839 0.01020 0.01231 0.01378 0.01407 0.01801 0.01849 0.01895 0.01952 0.02058 0.02068 0.02082 0.02101 0.02125 0.02139 0.02150 0.02159 0.02161 0.02170 0.02184 0.02193 0.02203 0.02218 0.02274 0.02296 0.02435 0.04465 0.04521 0.05317 0.05669 0.05729 0.06751 0.07044 0.07077 0.07452 0.07530 0.09234 0.09539 0.12765 0.12879 0.14525 0.15552 0.15835 0.15866 0.15986 0.16000 0.16000 0.16004 0.16008 0.16010 0.16030 0.16040 0.16077 0.16183 0.16301 0.17834 0.18716 0.20067 0.21989 0.22110 0.22391 0.22605 0.22745 0.23199 0.23871 0.24524 0.24912 0.24998 0.25029 0.25292 0.25684 0.27066 0.28908 0.30208 0.31015 0.33735 0.33871 0.33979 0.34037 0.34120 0.34142 0.34180 0.34241 0.34315 0.34454 0.34508 0.34989 0.35095 0.35278 0.35316 0.35426 0.35488 0.36360 0.36617 0.37038 0.38043 0.39037 0.40736 0.41785 0.42000 0.42642 0.44003 0.44188 0.44954 0.45133 0.45790 0.46137 0.46247 0.46372 0.46517 0.46591 0.46997 0.47048 0.47843 0.48628 0.54338 0.54495 0.83804 0.84950 RFO step: Lambda=-7.95709747D-08. 1 2 0.00099082 0.00000077 0.00000033 0.00000014 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 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 3.44508 2.41647 2.59420 2.59029 2.77268 2.58946 1.97978 2.79553 2.78952 2.78745 2.60585 1.91823 1.91848 2.75531 2.72420 2.70856 2.75309 2.88103 2.64095 2.71934 2.74294 2.71426 2.71701 2.93309 2.08610 2.08797 2.11728 2.08641 2.62297 2.06825 2.67896 2.06935 2.63384 2.07308 2.63055 2.06822 2.71002 2.06910 2.06987 2.08602 2.11737 2.08942 2.11917 2.08625 2.08818 2.07901 2.11928 2.15815 2.00570 1.97550 1.97813 1.95408 2.12162 2.11346 2.04811 2.06942 2.08800 2.12576 2.13218 2.08119 2.06981 2.19071 2.08943 2.00304 2.10583 2.10130 2.07606 2.05789 2.15357 2.07173 2.15181 2.05830 2.07307 1.95814 1.91284 1.88571 1.88075 1.93260 1.89291 1.95085 1.95924 1.89832 1.90667 1.87025 1.87480 2.08539 2.13071 2.06709 2.15778 2.10017 2.02521 2.10188 2.04919 2.13211 2.07991 2.07142 2.13186 2.11472 2.10895 2.05951 2.11268 2.04863 2.12188 2.09559 2.09717 2.09042 2.09858 2.09724 2.08736 1.91334 1.98258 1.91309 1.88664 1.88468 1.88081 1.97345 1.92829 1.91405 1.88278 1.88470 1.87756 -0.00011 3.14103 -0.00002 -3.14150 -1.37632 0.71222 2.77162 1.75404 -2.44060 -0.38120 0.00137 -3.13292 -3.12991 0.01898 -2.66335 1.47030 -0.60188 1.37019 -0.77934 -2.85152 0.96301 -1.14951 3.02883 -3.05824 1.11242 -0.99243 1.13995 -0.97214 -3.03884 -1.12061 3.05049 0.98378 0.00008 3.14153 -3.13935 0.00209 0.00014 -3.14101 -3.14142 0.00062 3.14142 -0.00003 -0.00022 3.14152 -0.00014 -3.14154 3.14149 0.00010 0.00009 3.14136 3.14125 -0.00066 3.13518 -0.01346 -0.00611 3.12844 0.00022 3.14152 3.14152 -0.00036 -3.14153 0.00054 -0.00009 -3.14120 0.00012 -3.14158 3.14125 -0.00045 3.14140 -0.00001 0.00029 -3.14111 -3.14136 0.00047 0.00033 -3.14102 -3.09949 -0.92043 1.10553 1.07651 -3.02761 -1.00165 -0.99110 1.18796 -3.06927 3.14068 -0.00032 -0.00110 3.14108 -3.14072 0.00029 0.00118 -3.14100 -0.00001 3.14152 3.14141 -0.00026 -0.00004 -3.14156 3.14130 -0.00022 -0.00012 3.14139 3.14154 -0.00013 0.00002 -0.00003 0.00000 -0.00001 0.00003 0.00002 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00005 0.00005 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00006 0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00003 0.00003 0.00000 0.00009 -0.00002 -0.00007 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 0.00006 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00056 -0.00043 -0.00057 -0.00042 0.00034 0.00036 0.00036 0.00024 0.00026 0.00025 0.00000 -0.00002 -0.00001 0.00017 0.00014 0.00015 -0.00016 -0.00015 -0.00001 0.00000 -0.00002 -0.00002 -0.00016 -0.00016 -0.00012 -0.00012 0.00002 0.00002 -0.00009 -0.00013 -0.00024 -0.00027 0.00028 0.00032 0.00028 0.00032 0.00009 0.00005 0.00005 0.00002 -0.00023 -0.00013 -0.00019 -0.00010 0.00013 0.00009 0.00013 0.00009 0.00000 -0.00005 0.00004 -0.00001 0.00005 0.00008 0.00001 0.00004 -0.00004 -0.00010 0.00001 -0.00005 -0.00019 -0.00005 -0.00011 -0.00001 0.00013 0.00007 -0.00016 -0.00003 -0.00009 0.00014 0.00020 0.00017 0.00024 0.00002 -0.00004 -0.00007 -0.00014 -0.00001 0.00000 -0.00004 -0.00003 -0.00001 -0.00005 0.00006 0.00001 0.00001 0.00005 0.00000 0.00005 0.00008 -0.00003 0.00001 -0.00003 0.00007 0.00005 0.00024 0.00002 0.00003 0.00004 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00006 0.00011 0.00004 -0.00001 0.00001 0.00001 0.00004 -0.00006 0.00003 -0.00001 0.00000 0.00003 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00004 -0.00026 0.00029 -0.00001 -0.00018 -0.00003 -0.00007 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00013 -0.00004 -0.00008 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 -0.00001 -0.00012 -0.00017 0.00008 0.00014 0.00005 0.00002 0.00014 0.00001 -0.00010 0.00000 0.00002 -0.00009 -0.00001 0.00002 0.00000 -0.00006 0.00005 0.00001 0.00001 -0.00010 0.00009 -0.00003 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00006 -0.00001 -0.00002 0.00002 0.00005 0.00000 -0.00001 0.00000 0.00004 -0.00002 -0.00001 0.00004 0.00011 -0.00020 -0.00014 -0.00105 -0.00107 -0.00109 0.00009 0.00007 0.00005 0.00079 0.00095 -0.00025 -0.00010 -0.00118 -0.00130 -0.00114 -0.00090 -0.00102 -0.00085 0.00060 0.00065 0.00064 0.00034 0.00039 0.00038 -0.00005 -0.00009 -0.00007 0.00029 0.00025 0.00027 -0.00045 -0.00044 -0.00021 -0.00020 0.00016 0.00009 0.00010 0.00003 -0.00019 -0.00020 -0.00013 -0.00014 -0.00012 -0.00022 -0.00018 -0.00028 0.00009 -0.00006 0.00016 0.00001 0.00025 0.00010 0.00040 0.00025 0.00005 0.00010 -0.00008 -0.00004 0.00005 0.00003 0.00006 0.00004 0.00015 0.00009 0.00016 0.00011 -0.00006 -0.00007 -0.00008 -0.00009 -0.00011 -0.00014 -0.00006 -0.00009 0.00010 0.00022 0.00013 0.00029 0.00041 0.00032 0.00015 0.00027 0.00018 0.00022 0.00018 0.00032 0.00028 -0.00019 -0.00015 -0.00023 -0.00020 0.00000 -0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00005 0.00006 0.00007 0.00007 3.44516 2.41644 2.59421 2.59026 2.77274 2.58951 1.98002 2.79556 2.78955 2.78749 2.60584 1.91824 1.91849 2.75529 2.72419 2.70855 2.75315 2.88114 2.64098 2.71933 2.74295 2.71427 2.71705 2.93303 2.08613 2.08796 2.11729 2.08644 2.62297 2.06825 2.67894 2.06936 2.63383 2.07308 2.63055 2.06822 2.71003 2.06910 2.06987 2.08602 2.11738 2.08941 2.11916 2.08623 2.08818 2.07906 2.11902 2.15844 2.00569 1.97532 1.97810 1.95401 2.12165 2.11345 2.04809 2.06944 2.08801 2.12574 2.13215 2.08121 2.06983 2.19084 2.08939 2.00296 2.10580 2.10131 2.07607 2.05788 2.15358 2.07173 2.15178 2.05834 2.07306 1.95802 1.91267 1.88579 1.88089 1.93264 1.89293 1.95099 1.95925 1.89822 1.90668 1.87027 1.87471 2.08538 2.13072 2.06708 2.15772 2.10023 2.02522 2.10189 2.04910 2.13220 2.07988 2.07143 2.13188 2.11473 2.10894 2.05952 2.11268 2.04862 2.12188 2.09560 2.09718 2.09041 2.09858 2.09725 2.08736 1.91337 1.98253 1.91308 1.88662 1.88470 1.88085 1.97345 1.92828 1.91405 1.88281 1.88468 1.87755 -0.00007 3.14114 -0.00021 3.14154 -1.37737 0.71115 2.77054 1.75413 -2.44053 -0.38115 0.00216 -3.13197 -3.13017 0.01888 -2.66453 1.46900 -0.60301 1.36929 -0.78036 -2.85237 0.96361 -1.14886 3.02946 -3.05790 1.11281 -0.99205 1.13990 -0.97222 -3.03892 -1.12032 3.05074 0.98405 -0.00036 3.14109 -3.13956 0.00189 0.00029 -3.14092 -3.14132 0.00065 3.14123 -0.00023 -0.00035 3.14138 -0.00026 3.14143 3.14131 -0.00018 0.00018 3.14130 3.14141 -0.00066 3.13543 -0.01336 -0.00571 3.12869 0.00027 -3.14157 3.14144 -0.00040 -3.14149 0.00057 -0.00003 -3.14116 0.00026 -3.14149 3.14141 -0.00034 3.14134 -0.00008 0.00022 -3.14120 -3.14148 0.00033 0.00027 -3.14111 -3.09939 -0.92021 1.10566 1.07680 -3.02720 -1.00134 -0.99095 1.18823 -3.06909 3.14090 -0.00014 -0.00078 3.14136 -3.14091 0.00013 0.00094 -3.14120 -0.00001 3.14150 3.14141 -0.00027 -0.00006 -3.14158 3.14131 -0.00021 -0.00007 3.14145 -3.14158 -0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000015 0.005666 0.000991 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.016879e-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 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 11 11 12 13 13 13 14 14 15 15 17 17 19 19 20 20 21 21 22 23 23 23 24 24 24 18 16 8 12 13 16 30 14 23 24 10 34 35 8 10 15 9 16 17 11 12 19 20 14 25 26 27 28 18 29 18 31 21 32 22 33 22 36 43 37 38 39 40 41 42 1.8231 1.2787 1.3728 1.3707 1.4672 1.3703 1.0477 1.4793 1.4761 1.4751 1.379 1.0151 1.0152 1.458 1.4416 1.4333 1.4569 1.5246 1.3975 1.439 1.4515 1.4363 1.4378 1.5521 1.1039 1.1049 1.1204 1.1041 1.388 1.0945 1.4176 1.0951 1.3938 1.097 1.392 1.0945 1.4341 1.0949 1.0953 1.1039 1.1205 1.1057 1.1214 1.104 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 8 13 13 16 14 14 23 10 10 34 8 8 10 3 3 7 8 8 16 6 6 7 10 10 12 3 3 11 4 4 4 14 14 25 5 5 5 13 13 27 7 7 18 2 2 4 9 9 18 1 1 15 11 11 21 12 12 22 19 19 22 20 20 21 5 5 5 37 37 38 5 5 5 40 40 41 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 12 12 12 13 13 13 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 12 16 30 30 23 24 24 34 35 35 10 15 15 7 9 9 16 17 17 7 11 11 12 19 19 11 20 20 14 25 26 25 26 26 13 27 28 27 28 28 18 29 29 4 9 9 18 31 31 15 17 17 21 32 32 22 33 33 22 36 36 21 43 43 37 38 39 38 39 39 40 41 42 41 42 42 119.1186 121.426 123.653 114.9182 113.1879 113.3383 111.9604 121.5596 121.0921 117.3482 118.5693 119.6335 121.7972 122.1649 119.2436 118.5915 125.5185 119.7155 114.766 120.655 120.3956 118.9494 117.9082 123.3905 118.7012 123.2896 117.9322 118.7782 112.1934 109.5975 108.0431 107.7592 110.7296 108.4556 111.7755 112.2559 108.7656 109.2443 107.1572 107.4183 119.4841 122.0806 118.4353 123.6317 120.3312 116.0358 120.429 117.41 122.161 119.17 118.6836 122.1464 121.1646 120.8341 118.0013 121.0477 117.3776 121.5747 120.0685 120.159 119.7725 120.2397 120.1632 119.5971 109.6264 113.5937 109.612 108.0967 107.9841 107.7624 113.0704 110.4827 109.6669 107.8751 107.9853 107.5765 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 12 12 8 8 16 16 16 30 30 30 13 13 30 30 23 23 23 24 24 24 14 14 14 24 24 24 14 14 14 23 23 23 34 34 35 35 10 10 15 15 8 8 15 15 8 8 10 10 3 3 7 7 8 8 17 17 8 8 16 16 6 6 7 7 10 10 19 19 10 10 12 12 3 3 11 11 4 4 4 25 25 25 26 26 26 7 7 29 29 9 9 31 31 11 11 32 32 12 12 33 33 19 19 36 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 8 8 12 12 13 13 13 13 13 13 16 16 16 16 14 14 14 14 14 14 23 23 23 23 23 23 24 24 24 24 24 24 10 10 10 10 8 8 8 8 10 10 10 10 15 15 15 15 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 323.6717999999998 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1.12919 0.96622 0.07590 0.30146 0.08609 1.15903 0.83141 0.80979 0.77005 0.97057 0.97073 1.20962 0.21538 0.21678 0.55342 1.17415 0.81373 0.75179 0.36799 0.93262 0.93267 0.82925 -0.14909 -0.25752 0.22647 1.17422 0.81359 0.76576 0.34244 0.94892 0.90033 0.80192 0.09258 0.26920 0.20844 1.17426 0.81366 0.75885 0.42644 0.94283 0.92551 0.78038 -0.12308 -0.22442 0.21456 1.17436 0.81371 0.76299 0.36118 0.89627 0.90846 0.77541 -0.06350 -0.08087 0.18601 1.17416 0.81373 0.75244 0.38806 0.94065 0.92613 0.82446 -0.18102 -0.11499 0.21901 1.17426 0.81371 0.77187 0.31210 0.89490 0.95799 0.78889 0.18901 -0.03106 0.20934 1.17423 0.81420 0.73253 0.63144 0.81767 0.90322 0.95035 0.04450 0.16062 0.18198 1.17431 0.81414 0.73745 0.58844 0.84062 0.86884 0.94289 0.03175 0.12886 0.22831 1.17429 0.81393 0.74589 0.53221 0.92034 0.93798 0.78835 0.08989 0.07696 0.23573 1.17442 0.81386 0.78790 0.22366 0.87016 0.87960 0.78417 0.11282 0.09171 0.13600 1.17430 0.81389 0.74740 0.56521 0.94468 0.92534 0.77692 0.18273 0.01455 0.23153 1.17431 0.81388 0.74168 0.68289 0.96253 0.80872 0.84460 0.08353 -0.05879 0.25359 1.17431 0.81400 0.74900 0.53222 0.92837 0.93685 0.77623 0.08300 0.10735 0.25722 1.17436 0.81394 0.75713 0.53995 0.94506 0.94174 0.74259 0.04707 0.14619 0.21803 1.17436 0.81406 0.75335 0.53601 0.94739 0.92694 0.75812 0.13581 0.01095 0.23788 1.17438 0.81409 0.75630 0.53032 0.92663 0.94895 0.75095 -0.04275 0.12840 0.24352 1.17426 0.81429 0.73644 0.67283 0.85875 0.92256 0.91668 0.14862 0.20279 0.18806 1.17424 0.81431 0.73466 0.68630 0.94500 0.93893 0.81895 0.22617 0.21503 0.10240 0.50761 0.21470 0.52314 0.24549 0.52063 0.31902 0.51801 0.23245 0.52197 0.26609 0.50243 0.20028 0.51686 0.22414 0.52587 0.28045 0.51456 0.20747 0.50011 0.17777 0.49871 0.18001 0.52069 0.24354 0.51692 0.25027 0.51829 0.29261 0.51680 0.25312 0.51773 0.29224 0.51900 0.23277 0.51636 0.25819 0.51974 0.24132 -2.3377 -3.9302 2.3623 5.1470 -98.7046 -145.8919 -151.6914 0.1501 5.4200 2.9221 33.3914 -13.7960 -19.5954 0.1501 5.4200 2.9221 -129.0412 121.1244 -7.5536 -96.5046 -7.8030 24.0425 1.1126 28.2094 7.4163 13.9964 -10379.7175 -3959.4717 -333.2578 82.3337 27.6907 -68.5358 -1.9010 -24.3697 -5.2799 -2500.3634 -2164.3703 -766.1613 47.2531 28.1955 5.0597 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.6717999999998 AuxInfo=1/0/N:23,24,21,22,19,20,13,14,15,17,18,11,7,9,12,10,8,16,1,6,4,3,5,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,24.1/rA:43ClO1N2NNNC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;s8;s6s7;s10;s3s11;s4;s5s13;s7;s2s4s9;s9;s1s15s17;s11;s12;s19;s20s21;s5;s5;s13;s13;s14;s14;s15;s4;s17;s19;s20;s6;s6;s21;s23;s23;s23;s24;s24;s24;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.267017 0.000000 6.033275 4.287348 0.000000 6.482510 2.335343 2.670201 0.000000 9.585670 4.492139 6.182974 3.809460 0.000000 5.457891 7.390093 4.259093 6.683451 10.294378 0.000000 4.117700 4.939229 2.478225 4.425396 8.091154 2.450877 0.000000 4.660939 3.787138 1.372793 2.972823 6.663707 3.763183 1.458048 0.000000 4.106982 2.434857 2.441542 2.456817 5.991602 4.956563 2.506293 1.456875 0.000000 5.287224 6.237712 2.880139 5.342510 8.948067 1.378954 1.441586 2.492874 3.817124 0.000000 6.571630 6.552396 2.483907 5.153636 8.564583 2.445460 2.481360 2.835469 4.292319 1.439010 0.000000 6.830338 5.657879 1.370721 3.935455 7.209246 3.747231 2.816255 2.365332 3.696659 2.476466 1.451500 0.000000 7.713022 2.849696 3.990917 1.467238 2.510200 8.121768 5.891554 4.437011 3.839170 6.766894 6.452708 5.129525 0.000000 8.232534 3.340379 4.844752 2.506460 1.479333 8.867415 6.647544 5.238457 4.577097 7.536544 7.239877 5.942465 1.552127 0.000000 2.777915 5.079444 3.767496 5.207123 8.789608 2.900076 1.433307 2.499381 2.864146 2.511971 3.809063 4.248006 6.649877 7.337336 0.000000 5.239472 1.278743 3.013549 1.370284 4.574283 6.374003 3.949678 2.650960 1.524574 5.142101 5.329356 4.384201 2.475285 3.231853 4.382784 0.000000 2.795387 2.760740 3.710741 3.688218 6.923972 5.147086 2.848162 2.468614 1.397529 4.289478 5.125907 4.833800 4.936195 5.547504 2.455661 2.462217 0.000000 1.823060 4.177672 4.210551 4.895146 8.267121 4.286850 2.437067 2.838010 2.443284 3.767432 4.917667 5.038125 6.235812 6.854710 1.388014 3.792173 1.417644 0.000000 7.817882 7.950941 3.763010 6.405633 9.631687 2.927203 3.824120 4.268347 5.724971 2.531554 1.436324 2.484415 7.611529 8.375312 5.040802 6.709142 6.548399 6.248502 0.000000 8.240134 6.473573 2.406748 4.407677 7.144707 4.930905 4.254008 3.668113 4.847268 3.787740 2.486655 1.437781 5.294151 6.063861 5.685396 5.205862 6.100274 6.433966 2.833461 0.000000 9.032840 8.512355 4.225279 6.676391 9.559766 4.320130 4.945074 5.072915 6.489667 3.798893 2.465275 2.855804 7.696757 8.435442 6.262531 7.236872 7.490814 7.379185 1.393769 2.450521 0.000000 9.219090 7.851667 3.688520 5.798473 8.381835 5.159384 5.117993 4.827665 6.115374 4.293736 2.855614 2.463623 6.639744 7.365248 6.534249 6.579141 7.295028 7.457647 2.449916 1.392028 1.434080 0.000000 10.090584 5.131274 7.294344 4.935108 1.476149 11.239732 9.006161 7.635188 6.840274 9.933934 9.648411 8.353277 3.787065 2.467206 9.573163 5.448345 7.596187 8.936539 10.743926 8.362558 10.725464 9.590998 0.000000 10.647029 5.668431 6.487621 4.457272 1.475054 10.688346 8.658739 7.229017 6.815154 9.322475 8.718394 7.301102 3.178171 2.468426 9.537338 5.500521 7.909457 9.191590 9.618911 6.943522 9.333960 8.042631 2.446088 0.000000 7.715302 2.625154 4.706388 2.111387 2.750314 8.680456 6.369331 4.954347 4.131088 7.358884 7.170645 5.908924 1.103916 2.161706 6.968887 2.668417 5.028700 6.389809 8.379907 6.165792 8.533617 7.516814 3.905770 3.627197 0.000000 8.530749 3.876706 4.115487 2.092333 2.758617 8.353479 6.290022 4.845310 4.526945 6.978534 6.452557 5.047585 1.104906 2.200900 7.211167 3.336423 5.740655 6.960510 7.471794 4.929011 7.371436 6.193964 4.203460 2.891470 1.792123 0.000000 8.347691 3.922939 4.522847 2.711665 2.167783 8.470650 6.403328 5.049822 4.634308 7.153430 6.758212 5.475078 2.193352 1.120419 7.201741 3.540534 5.693220 6.882353 7.809226 5.509401 7.810088 6.743856 2.967985 2.664921 3.087572 2.591877 0.000000 7.615613 2.758828 5.120991 2.754520 2.111465 8.877073 6.566278 5.230518 4.331925 7.603031 7.509414 6.327593 2.153867 1.104082 7.054995 2.986493 5.069284 6.403864 8.738484 6.667150 8.956434 8.002862 2.536018 3.389909 2.434535 3.082755 1.793024 0.000000 2.867659 6.128018 4.685484 6.293070 9.871866 2.622265 2.217782 3.507103 3.957447 2.790132 4.217499 4.947456 7.740366 8.414062 1.094471 5.473526 3.430962 2.138031 5.246569 6.371532 6.571051 7.054855 10.633802 10.607758 8.058057 8.281400 8.243699 8.117625 0.000000 6.615664 3.226359 1.769203 1.047653 4.479358 5.971165 3.899864 2.467045 2.516220 4.599185 4.228040 2.936144 2.225765 3.197045 4.915355 2.045714 3.897572 4.890461 5.419242 3.362974 5.635652 4.754619 5.662407 4.861548 3.012521 2.423973 3.083351 3.595784 5.959400 0.000000 2.953108 2.325003 4.574708 3.935164 6.728997 6.223120 3.943103 3.448239 2.135709 5.384262 6.186905 5.789976 4.952269 5.453504 3.452823 2.573538 1.095053 2.204889 7.616310 6.981379 8.514678 8.232826 7.264676 7.862509 4.853090 5.875380 5.764926 4.811889 4.336488 4.400857 0.000000 7.965288 8.733066 4.680227 7.348720 10.654835 2.645495 4.230400 4.966722 6.408730 2.802598 2.209466 3.489053 8.608887 9.363956 5.239941 7.526890 7.062778 6.553526 1.097026 3.929935 2.140506 3.433025 11.735161 10.684854 9.346300 8.517800 8.797870 9.665210 5.215653 6.395230 8.153251 0.000000 8.625303 6.136106 2.594199 3.896688 6.247782 5.878135 4.851238 3.964691 4.893923 4.644798 3.464793 2.170781 4.536812 5.289066 6.246656 4.921256 6.244624 6.802245 3.927680 1.094457 3.454934 2.175094 7.511310 5.939392 5.444452 4.034269 4.759738 6.013758 7.047217 2.912145 7.005957 5.024307 0.000000 4.807478 7.482425 4.867988 7.087682 10.724231 1.015086 2.671727 4.114962 5.095206 2.096935 3.375905 4.570567 8.550604 9.272009 2.576633 6.588863 5.005051 3.923490 3.942077 5.837899 5.335174 6.150739 11.602289 11.234538 9.029359 8.886765 8.935660 9.168325 1.948316 6.488060 6.027409 3.600152 6.734359 0.000000 6.436799 8.295247 4.861573 7.414497 10.968388 1.015216 3.377915 4.582642 5.862131 2.092385 2.657466 4.093122 8.819492 9.567639 3.915160 7.227834 6.138261 5.302064 2.597032 5.066688 3.947952 5.015508 11.948267 11.256649 9.430287 8.957785 9.107374 9.652214 3.577806 6.620958 7.220470 1.968379 6.097864 1.734332 0.000000 9.971379 9.606663 5.319870 7.747091 10.522405 4.984696 5.930413 6.148710 7.574461 4.690038 3.457550 3.950679 8.725003 9.441947 7.193473 8.330737 8.546550 8.366802 2.162136 3.436788 1.094920 2.194271 11.687734 10.211874 9.571738 8.345457 8.783147 9.994539 7.401424 6.702734 9.582110 2.459000 4.356749 5.983306 4.421754 0.000000 9.488287 4.617314 7.381160 4.930590 2.119479 11.163576 8.848454 7.523960 6.558053 9.896526 9.769822 8.545025 3.917908 2.686529 9.258192 5.166903 7.134585 8.486956 10.956052 8.732647 11.073118 10.021682 1.103873 3.397129 3.841657 4.569851 3.352854 2.297183 10.305481 5.780673 6.669003 11.905333 7.959596 11.433739 11.937429 12.077385 0.000000 10.298763 5.625979 7.414203 5.304500 2.181388 11.235545 9.100476 7.784727 7.092961 9.959428 9.645516 8.390383 4.333817 2.836727 9.693579 5.827561 7.860240 9.128953 10.685692 8.367031 10.643408 9.534395 1.120464 2.795429 4.671645 4.729896 2.921898 2.890744 10.723019 5.912507 7.600658 11.658710 7.551468 11.614691 11.909050 11.573234 1.800655 0.000000 11.088856 6.034950 8.241703 5.838034 2.120655 12.263675 10.027402 8.633389 7.836366 10.941786 10.607636 9.274974 4.565682 3.413535 10.608960 6.400823 8.593489 9.955866 11.672308 9.194079 11.583889 10.392028 1.105672 2.674534 4.557174 4.830641 3.944755 3.570952 11.678090 6.563269 8.223225 12.685586 8.283866 12.643312 12.960299 12.523750 1.787379 1.798286 0.000000 10.883011 6.154353 6.529582 4.807457 2.174802 10.617554 8.710826 7.335342 7.054248 9.277153 8.609576 7.224337 3.750005 2.826946 9.642235 5.869474 8.179654 9.389888 9.427798 6.788026 9.084413 7.800734 2.791641 1.121418 4.410893 3.480950 2.568808 3.717843 10.682084 5.060357 8.215045 10.483234 5.809691 11.199182 11.134540 9.917168 3.810092 2.676684 3.121060 0.000000 10.503717 5.615605 5.957030 4.088729 2.129381 10.201918 8.245322 6.813782 6.531161 8.826072 8.136478 6.691891 2.852886 2.705763 9.211933 5.280141 7.718187 8.963022 8.984690 6.238409 8.638346 7.311042 3.404162 1.103995 3.354217 2.213194 2.896009 3.759281 10.276659 4.361578 7.769729 10.067472 5.193983 10.797686 10.729549 9.500442 4.229532 3.821439 3.666166 1.799000 0.000000 11.594601 6.496158 7.545422 5.446282 2.119902 11.766244 9.720919 8.281343 7.816559 10.396248 9.778523 8.350249 4.082735 3.414540 10.578445 6.447152 8.870973 10.185019 10.656643 7.939053 10.322115 8.997604 2.670966 1.105018 4.327546 3.760556 3.722384 4.214692 11.656001 5.894909 8.753119 11.730826 6.905837 12.311020 12.332582 11.172926 3.661879 3.113949 2.420945 1.801083 1.782318 0.000000 10.268026 8.563020 4.566392 6.387389 8.580178 6.231578 6.184089 5.792966 7.007666 5.389063 3.950880 3.456983 7.037510 7.711582 7.607579 7.311800 8.245333 8.489682 3.436075 2.160955 2.192703 1.095328 9.805240 8.055013 7.935594 6.450191 7.064268 8.456309 8.147523 5.372340 9.140912 4.324462 2.515502 7.229695 6.030535 2.518751 10.340816 9.729159 10.529095 7.764701 7.286016 8.938791 0.000000 0.2305076 0.1376034 0.0881407 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= 266 266 266 266 267 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 17391 NPrTT= 88131 LenC2= 14253 LenP2D= 44004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.28D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 267 267 267 267 268 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1449.74244755969 -1448.57922167578 1.163225883904 -1449.69805186552 -1.118830189734 -1450.11268360590 -0.414631740381 -1450.13166581595 -0.018982210049 -1450.17955436309 -0.047888547143 -1450.18584074015 -0.006286377058 -1450.18683685160 -0.000996111448 -1450.18694926532 -0.000112413722 -1450.18696071809 -0.000011452767 -1450.18696595472 -0.000005236636 -1450.18696786071 -0.000001905988 -1450.18686287313 0.000104987582 -1450.18686312097 -0.000000247848 -1450.18686309639 0.000000024583 -1450.18686343976 -0.000000343363 -1450.18686358209 -0.000000142335 -1450.18686358439 -0.000000002304 -1450.18686358454 -0.000000000149 -1450.18686358460 -0.000000000054 -1450.18686358460 -0.000000000006 -1450.18686358 21 1.445904665234e+03 -7.523347283319e+03 2.565417631497e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854290197. IVT= 268028 IEndB= 268028 NGot= 2818572288 MDV= 1976101900 LenX= 1976101900 LenY= 1976019663 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.19722042e-01 -1.54624702e+00 9.29418290e-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 17 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012668846 -0.044903139 0.000407353 0.012059391 0.033381372 -0.018660497 0.018724532 0.021498970 0.004041559 -0.013544410 -0.006498536 -0.005704938 0.006035421 0.005649767 -0.001900660 0.019173054 0.017782482 -0.000686742 -0.009037307 -0.023577898 0.000349101 -0.016540267 0.025325919 -0.001679617 0.038362655 -0.029558399 0.004726844 -0.046238616 -0.043515932 0.002647348 -0.022946623 -0.013545879 0.000203160 0.016403199 -0.008980930 -0.000445877 -0.005659163 0.000312180 0.006967611 -0.006459012 0.009412546 -0.008017305 0.009082022 -0.018137327 0.000475624 0.015853264 -0.000147377 0.007291295 0.009866798 0.011780036 -0.001494056 -0.032817129 0.023817522 0.000856573 -0.019365932 0.013628725 0.000307771 -0.007956227 0.042742445 -0.000053004 -0.021038755 -0.019928570 0.001263733 0.026752691 0.016376048 -0.001275474 0.001119675 0.007173270 -0.008380986 0.005991769 0.015624892 0.000953782 -0.002814628 0.001979215 -0.003814385 0.008930983 0.006270766 0.006465903 0.003505891 -0.014636163 0.008308753 -0.001147734 0.000450647 -0.005344320 -0.004731917 -0.004124840 -0.000136273 -0.002476986 -0.004057862 0.003312168 0.005047115 0.001049630 -0.001508607 -0.003762825 -0.007090511 0.000170050 0.006234115 -0.001209990 -0.000388373 0.003070898 -0.004794687 -0.000063140 -0.004303333 0.003751068 0.000011758 -0.006521411 0.001124829 0.000168344 -0.003218023 -0.001989037 -0.005026871 0.006480675 -0.013077328 0.004797740 0.004074896 0.004065912 0.001553161 0.001461567 -0.011846278 0.009808167 -0.005735347 0.000787599 0.002125648 0.005693585 0.001303394 -0.002405921 -0.000277395 0.006331449 -0.000226403 0.046238616 0.013555405 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1450.25040110515 -1450.25041834590 -0.000017240754 -1450.25041818903 0.000000156870 -1450.25041841237 -0.000000223341 -1450.25041846316 -0.000000050790 -1450.25041846973 -0.000000006570 -1450.25041847054 -0.000000000807 -1450.25041847055 -0.000000000015 -1450.25041847054 0.000000000015 -1450.25041847 9 1.444075129442e+03 -7.499823938701e+03 2.554555989646e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854290197. IVT= 268028 IEndB= 268028 NGot= 2818572288 MDV= 1976101900 LenX= 1976101900 LenY= 1976019663 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= 41041 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.708390 -18.710562 -14.052305 -14.004031 -13.994966 -13.978250 -9.995395 -9.983083 -9.976769 -9.965283 -9.960966 -9.945159 -9.941246 -9.938122 -9.934563 -9.931154 -9.928058 -9.927795 -9.923135 -9.921648 -9.912468 -9.902969 -9.902307 -9.899070 -9.187382 -7.013166 -6.999437 -6.999028 -0.922925 -0.895117 -0.872317 -0.827428 -0.816923 -0.814657 -0.789004 -0.761924 -0.734390 -0.711019 -0.693481 -0.675264 -0.662532 -0.626157 -0.618226 -0.596525 -0.593517 -0.568276 -0.560910 -0.533258 -0.522193 -0.514876 -0.498285 -0.490232 -0.480561 -0.456679 -0.447150 -0.429091 -0.426944 -0.424511 -0.416325 -0.408897 -0.403667 -0.400150 -0.397565 -0.391381 -0.377312 -0.366689 -0.363411 -0.356939 -0.348392 -0.345945 -0.338075 -0.334146 -0.333183 -0.332396 -0.320862 -0.319357 -0.315254 -0.311352 -0.304220 -0.284287 -0.276164 -0.274304 -0.250916 -0.245131 -0.236733 -0.226379 -0.196322 -0.191502 -0.187765 -0.148658 -0.114622 -0.065953 -0.063438 -0.024630 -0.021177 -0.005886 0.016898 0.029709 0.053159 0.081584 0.087945 0.089852 0.095780 0.113850 0.114909 0.117639 0.123540 0.127646 0.130854 0.134238 0.144703 0.146322 0.153880 0.158300 0.159024 0.161131 0.176793 0.184246 0.187158 0.189699 0.190638 0.193679 0.201201 0.202507 0.211264 0.217638 0.220495 0.223555 0.226312 0.230541 0.236640 0.239181 0.243033 0.245325 0.258089 0.264485 0.265006 0.267988 0.273501 0.282302 0.288321 0.293818 0.298569 0.302895 0.307684 0.315455 0.316294 0.322723 0.331260 0.334765 0.345110 0.346439 0.349803 0.353950 0.355486 0.358894 0.364409 0.368002 0.369371 0.374259 0.375764 0.380538 0.382495 0.387862 0.396539 0.401788 0.403288 0.406916 0.411300 0.417477 0.430507 0.439856 0.447192 0.452154 0.461267 0.466366 0.474790 0.480306 0.486011 0.492137 0.507061 0.509922 0.532076 0.544097 0.560487 0.563054 0.569226 0.581855 0.584487 0.598288 0.603044 0.609101 0.610875 0.626380 0.639918 0.659104 0.666666 0.672239 0.690613 0.691296 0.707091 0.715507 0.734735 0.752472 0.774610 0.791727 0.799823 0.808739 0.834482 0.838686 0.848150 0.862749 0.875837 0.890758 0.908122 0.915734 0.922290 0.927230 0.949457 0.950688 0.958148 0.961135 0.978000 0.985364 1.000166 1.015972 1.028282 1.039526 1.061534 1.065946 1.084050 1.085716 1.090901 1.102958 1.127452 1.133571 1.135950 1.141841 1.150803 1.168587 1.186097 1.207856 1.222289 1.232622 1.251788 1.270375 1.293314 1.307848 1.311187 1.343625 1.363923 1.398996 1.416513 1.461591 1.469533 1.515733 1.547518 1.745305 5.870889 5.907195 5.909431 8.824092 22.243287 22.427078 22.489379 22.517951 22.534930 22.554044 22.575827 22.591290 22.602155 22.617600 22.641715 22.653703 22.664245 22.693261 22.710611 22.743477 22.765505 22.783535 31.455009 31.533596 31.545143 31.579201 41.593755 217.728142 137.016872 29.117910 22.046102 22.044755 22.044177 22.050288 15.955116 15.956206 15.955409 15.953458 15.953567 15.952754 15.952579 15.953256 15.954572 15.952857 15.955495 15.955678 15.952603 15.953938 15.958266 15.958324 15.957843 15.957978 21.398150 20.479088 20.497553 20.497652 2.404251 1.794194 1.902250 1.840885 1.919509 2.017791 1.699793 2.214214 1.700783 1.652146 1.816333 1.815415 1.602563 1.419173 1.691905 1.585258 1.611905 1.506107 1.546215 1.384221 1.534476 1.575127 1.523263 1.485942 1.367599 1.435147 1.381238 1.644599 1.397546 1.501894 1.272622 1.153241 1.004329 1.492033 1.264570 1.388673 1.305005 1.499804 1.133559 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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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.74383 1.22402 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0.51726 0.27546 0.51113 0.31184 0.51370 0.23021 0.51621 0.26856 0.45876 0.16540 0.50049 0.18790 0.51983 0.28830 0.51315 0.23120 0.49394 0.17132 0.49381 0.17623 0.51548 0.25145 0.51339 0.25015 0.50933 0.30620 0.51342 0.26884 0.50822 0.30651 0.51566 0.26533 0.51340 0.26250 0.51486 0.24978 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 Cl O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.049335 -0.302364 -0.179940 -0.368378 -0.085982 -0.674910 0.364672 -0.122131 0.187131 0.258927 0.255017 -0.030953 -0.396959 -0.335913 -0.325169 0.125413 -0.354378 -0.188514 -0.338528 -0.337311 -0.283494 -0.223895 -0.618661 -0.617648 0.252484 0.207279 0.177033 0.256088 0.215235 0.375844 0.311615 0.191871 0.255656 0.334739 0.329959 0.233076 0.236468 0.184471 0.217739 0.185271 0.219011 0.224104 0.235357 0.00000 -3.07947405e+00 1.19273207e+00 1.49496036e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.8272 3.0316 3.7998 9.2138 -122.1884 -146.1883 -156.6559 15.3336 4.1541 -2.1755 19.4891 -4.5108 -14.9783 15.3336 4.1541 -2.1755 -287.1348 301.1019 76.8403 -77.3712 64.6410 108.1872 -48.7543 86.8367 58.7341 -13.0464 -8309.6033 -5652.7448 -997.4440 -300.9354 307.9708 -591.7611 -841.1335 274.2759 -857.5965 -2277.6200 -1812.1940 -1128.9792 -240.7988 41.4525 -221.1917 0 -1450.2504185 8.803E-9 1.746E-5 14.489701,-3.3536814,-11.1360196,11.4001362,3.0884576,-1.6174025 C01 [X(C18H19Cl1N4O1)] -3.079474 1.1927321 1.4949604 @ -0.000003062 -0.000018787 -0.000010398 -0.000014548 0.000024409 0.000002064 -0.000055647 -0.000003185 -0.000003588 0.000075963 -0.000007161 -0.000000845 0.000005376 -0.000003975 0.000008159 0.000013826 -0.000007318 -0.000001806 0.000008321 0.000001120 0.000007952 -0.000026835 -0.000009380 0.000009549 -0.000001465 0.000023205 -0.000016877 0.000002283 0.000005452 -0.000002164 -0.000004613 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-0.000000488 -0.000004959 -0.000000644 -0.000000886 -0.000003045 0.000004828 -0.000000945 0.000004587 0.000004345 -0.000005759 -0.000001765 -0.000003462 -0.000001094 -0.000001093 0.000006624 -0.000002472 -0.000001767 -0.000002186 0.000000758 323.6717999999998 AuxInfo=1/0/N:23,24,21,22,19,20,13,14,15,17,18,11,7,9,12,10,8,16,1,6,4,3,5,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,24.1/rA:43ClO1N2NNNC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;s8;s6s7;s10;s3s11;s4;s5s13;s7;s2s4s9;s9;s1s15s17;s11;s12;s19;s20s21;s5;s5;s13;s13;s14;s14;s15;s4;s17;s19;s20;s6;s6;s21;s23;s23;s23;s24;s24;s24;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000150531 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H19ClN4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 323.6717999999998 0 1 AuxInfo=1/0/N:23,24,21,22,19,20,13,14,15,17,18,11,7,9,12,10,8,16,1,6,4,3,5,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,24.1/rA:43ClO1N2NNNC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;s8;s6s7;s10;s3s11;s4;s5s13;s7;s2s4s9;s9;s1s15s17;s11;s12;s19;s20s21;s5;s5;s13;s13;s14;s14;s15;s4;s17;s19;s20;s6;s6;s21;s23;s23;s23;s24;s24;s24;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13097.inp" -scrdir="/scratch/" chk=000150531-Freq.chk nprocshared=8 mem=21GB #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 000150531 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 35 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000158 0.000037 0.081061 0.018187 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.222100e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2050.9423716091 286 664 286 90 90 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 43 43 43 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 0 323.6717999999998 AuxInfo=1/0/N:23,24,21,22,19,20,13,14,15,17,18,11,7,9,12,10,8,16,1,6,4,3,5,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,24.1/rA:43ClO1N2NNNC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;s8;s6s7;s10;s3s11;s4;s5s13;s7;s2s4s9;s9;s1s15s17;s11;s12;s19;s20s21;s5;s5;s13;s13;s14;s14;s15;s4;s17;s19;s20;s6;s6;s21;s23;s23;s23;s24;s24;s24;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.267017 0.000000 6.033275 4.287348 0.000000 6.482509 2.335343 2.670200 0.000000 9.585670 4.492139 6.182974 3.809461 0.000000 5.457891 7.390094 4.259093 6.683451 10.294379 0.000000 4.117700 4.939230 2.478225 4.425396 8.091155 2.450877 0.000000 4.660939 3.787138 1.372793 2.972823 6.663708 3.763183 1.458048 0.000000 4.106982 2.434857 2.441541 2.456817 5.991602 4.956563 2.506293 1.456875 0.000000 5.287224 6.237712 2.880139 5.342510 8.948067 1.378954 1.441586 2.492874 3.817124 0.000000 6.571630 6.552396 2.483908 5.153636 8.564583 2.445461 2.481360 2.835469 4.292319 1.439010 0.000000 6.830338 5.657880 1.370722 3.935455 7.209246 3.747231 2.816256 2.365332 3.696659 2.476466 1.451500 0.000000 7.713022 2.849696 3.990917 1.467238 2.510200 8.121768 5.891554 4.437012 3.839170 6.766894 6.452708 5.129526 0.000000 8.232534 3.340379 4.844751 2.506459 1.479333 8.867415 6.647544 5.238456 4.577097 7.536544 7.239876 5.942465 1.552127 0.000000 2.777916 5.079445 3.767495 5.207122 8.789608 2.900076 1.433306 2.499381 2.864146 2.511970 3.809063 4.248005 6.649878 7.337336 0.000000 5.239472 1.278743 3.013549 1.370283 4.574283 6.374003 3.949678 2.650960 1.524574 5.142101 5.329356 4.384201 2.475285 3.231853 4.382784 0.000000 2.795387 2.760741 3.710741 3.688218 6.923973 5.147087 2.848162 2.468614 1.397529 4.289478 5.125907 4.833800 4.936195 5.547504 2.455661 2.462218 0.000000 1.823060 4.177672 4.210550 4.895145 8.267121 4.286851 2.437067 2.838010 2.443284 3.767432 4.917667 5.038125 6.235813 6.854710 1.388015 3.792173 1.417644 0.000000 7.817882 7.950942 3.763010 6.405634 9.631688 2.927203 3.824121 4.268347 5.724972 2.531554 1.436324 2.484415 7.611529 8.375312 5.040802 6.709142 6.548400 6.248502 0.000000 8.240134 6.473574 2.406748 4.407677 7.144707 4.930906 4.254009 3.668114 4.847269 3.787740 2.486656 1.437781 5.294151 6.063861 5.685396 5.205861 6.100274 6.433966 2.833461 0.000000 9.032840 8.512355 4.225279 6.676391 9.559766 4.320131 4.945075 5.072915 6.489668 3.798893 2.465275 2.855804 7.696757 8.435442 6.262530 7.236872 7.490814 7.379186 1.393769 2.450521 0.000000 9.219091 7.851668 3.688521 5.798473 8.381836 5.159384 5.117994 4.827665 6.115374 4.293737 2.855614 2.463623 6.639744 7.365249 6.534248 6.579141 7.295029 7.457647 2.449916 1.392028 1.434079 0.000000 10.090584 5.131274 7.294343 4.935108 1.476148 11.239732 9.006161 7.635188 6.840273 9.933933 9.648411 8.353277 3.787065 2.467206 9.573163 5.448345 7.596187 8.936539 10.743926 8.362557 10.725464 9.590999 0.000000 10.647029 5.668431 6.487621 4.457272 1.475055 10.688347 8.658740 7.229017 6.815154 9.322475 8.718394 7.301102 3.178171 2.468427 9.537338 5.500521 7.909457 9.191590 9.618911 6.943522 9.333960 8.042631 2.446088 0.000000 7.715302 2.625154 4.706387 2.111387 2.750314 8.680457 6.369331 4.954347 4.131088 7.358884 7.170645 5.908925 1.103917 2.161705 6.968887 2.668417 5.028700 6.389809 8.379907 6.165792 8.533617 7.516815 3.905770 3.627197 0.000000 8.530749 3.876707 4.115487 2.092334 2.758617 8.353479 6.290022 4.845311 4.526945 6.978534 6.452557 5.047585 1.104906 2.200900 7.211167 3.336423 5.740655 6.960510 7.471795 4.929011 7.371436 6.193965 4.203459 2.891470 1.792123 0.000000 8.347691 3.922938 4.522847 2.711665 2.167783 8.470650 6.403327 5.049822 4.634307 7.153429 6.758211 5.475077 2.193351 1.120419 7.201740 3.540533 5.693220 6.882352 7.809225 5.509400 7.810088 6.743856 2.967986 2.664921 3.087571 2.591877 0.000000 7.615613 2.758828 5.120990 2.754520 2.111465 8.877074 6.566279 5.230518 4.331925 7.603031 7.509414 6.327594 2.153868 1.104082 7.054995 2.986493 5.069284 6.403864 8.738484 6.667151 8.956434 8.002862 2.536017 3.389909 2.434535 3.082756 1.793024 0.000000 2.867659 6.128019 4.685483 6.293070 9.871866 2.622265 2.217782 3.507102 3.957447 2.790132 4.217498 4.947455 7.740366 8.414061 1.094471 5.473527 3.430962 2.138031 5.246569 6.371532 6.571051 7.054855 10.633802 10.607758 8.058058 8.281401 8.243698 8.117625 0.000000 6.615663 3.226359 1.769202 1.047654 4.479359 5.971165 3.899863 2.467045 2.516220 4.599184 4.228039 2.936144 2.225766 3.197045 4.915355 2.045714 3.897572 4.890461 5.419241 3.362973 5.635652 4.754619 5.662407 4.861548 3.012522 2.423973 3.083351 3.595785 5.959400 0.000000 2.953108 2.325003 4.574708 3.935164 6.728998 6.223120 3.943102 3.448239 2.135709 5.384262 6.186905 5.789976 4.952270 5.453503 3.452824 2.573538 1.095053 2.204889 7.616311 6.981379 8.514678 8.232826 7.264675 7.862509 4.853089 5.875380 5.764925 4.811889 4.336488 4.400857 0.000000 7.965288 8.733066 4.680227 7.348720 10.654835 2.645495 4.230401 4.966722 6.408730 2.802599 2.209466 3.489053 8.608887 9.363955 5.239941 7.526890 7.062778 6.553526 1.097026 3.929935 2.140506 3.433024 11.735161 10.684853 9.346300 8.517800 8.797869 9.665210 5.215653 6.395229 8.153252 0.000000 8.625302 6.136106 2.594200 3.896688 6.247782 5.878135 4.851238 3.964691 4.893923 4.644798 3.464793 2.170781 4.536812 5.289066 6.246655 4.921256 6.244624 6.802245 3.927680 1.094457 3.454934 2.175095 7.511310 5.939392 5.444452 4.034269 4.759738 6.013759 7.047217 2.912145 7.005957 5.024307 0.000000 4.807478 7.482426 4.867989 7.087682 10.724232 1.015086 2.671727 4.114962 5.095207 2.096935 3.375905 4.570567 8.550604 9.272009 2.576633 6.588864 5.005051 3.923491 3.942077 5.837900 5.335175 6.150739 11.602289 11.234538 9.029359 8.886766 8.935660 9.168326 1.948316 6.488060 6.027409 3.600152 6.734359 0.000000 6.436799 8.295248 4.861573 7.414497 10.968388 1.015216 3.377915 4.582642 5.862131 2.092386 2.657466 4.093122 8.819492 9.567638 3.915160 7.227834 6.138261 5.302064 2.597032 5.066688 3.947953 5.015508 11.948266 11.256649 9.430288 8.957785 9.107373 9.652214 3.577805 6.620957 7.220470 1.968379 6.097864 1.734332 0.000000 9.971379 9.606663 5.319871 7.747091 10.522406 4.984695 5.930414 6.148710 7.574462 4.690038 3.457550 3.950679 8.725003 9.441947 7.193472 8.330737 8.546550 8.366802 2.162136 3.436788 1.094920 2.194271 11.687734 10.211874 9.571739 8.345457 8.783147 9.994540 7.401424 6.702734 9.582110 2.458999 4.356750 5.983306 4.421754 0.000000 9.488287 4.617314 7.381160 4.930590 2.119478 11.163576 8.848454 7.523960 6.558053 9.896526 9.769822 8.545026 3.917909 2.686529 9.258193 5.166904 7.134586 8.486956 10.956052 8.732647 11.073118 10.021682 1.103873 3.397129 3.841657 4.569851 3.352855 2.297183 10.305481 5.780674 6.669003 11.905333 7.959596 11.433740 11.937429 12.077386 0.000000 10.298763 5.625978 7.414203 5.304500 2.181388 11.235545 9.100476 7.784727 7.092960 9.959427 9.645516 8.390383 4.333817 2.836727 9.693578 5.827560 7.860240 9.128953 10.685692 8.367031 10.643407 9.534395 1.120464 2.795429 4.671644 4.729895 2.921898 2.890744 10.723019 5.912507 7.600657 11.658709 7.551467 11.614691 11.909050 11.573234 1.800655 0.000000 11.088856 6.034950 8.241703 5.838034 2.120654 12.263676 10.027403 8.633390 7.836366 10.941786 10.607636 9.274975 4.565682 3.413535 10.608960 6.400823 8.593489 9.955866 11.672308 9.194079 11.583889 10.392028 1.105672 2.674534 4.557173 4.830640 3.944756 3.570952 11.678090 6.563270 8.223225 12.685586 8.283866 12.643312 12.960300 12.523751 1.787379 1.798287 0.000000 10.883011 6.154353 6.529583 4.807458 2.174802 10.617554 8.710826 7.335342 7.054248 9.277153 8.609576 7.224337 3.750005 2.826947 9.642236 5.869474 8.179654 9.389889 9.427798 6.788026 9.084412 7.800734 2.791641 1.121418 4.410894 3.480950 2.568809 3.717843 10.682084 5.060358 8.215046 10.483234 5.809691 11.199182 11.134541 9.917168 3.810092 2.676684 3.121061 0.000000 10.503717 5.615605 5.957030 4.088729 2.129381 10.201918 8.245322 6.813782 6.531161 8.826072 8.136478 6.691891 2.852885 2.705763 9.211933 5.280140 7.718187 8.963022 8.984690 6.238408 8.638345 7.311042 3.404162 1.103995 3.354217 2.213193 2.896009 3.759281 10.276659 4.361579 7.769729 10.067471 5.193982 10.797686 10.729549 9.500442 4.229532 3.821439 3.666166 1.799000 0.000000 11.594601 6.496157 7.545421 5.446282 2.119901 11.766244 9.720918 8.281343 7.816559 10.396247 9.778523 8.350248 4.082734 3.414540 10.578444 6.447151 8.870973 10.185018 10.656642 7.939053 10.322114 8.997604 2.670966 1.105017 4.327546 3.760556 3.722384 4.214692 11.656001 5.894908 8.753118 11.730825 6.905836 12.311019 12.332582 11.172926 3.661879 3.113949 2.420945 1.801082 1.782318 0.000000 10.268026 8.563021 4.566393 6.387389 8.580178 6.231578 6.184089 5.792966 7.007666 5.389063 3.950880 3.456983 7.037510 7.711582 7.607579 7.311800 8.245333 8.489682 3.436075 2.160956 2.192702 1.095328 9.805240 8.055013 7.935594 6.450191 7.064268 8.456310 8.147523 5.372341 9.140912 4.324462 2.515503 7.229695 6.030535 2.518751 10.340816 9.729160 10.529095 7.764702 7.286016 8.938791 0.000000 C18H19ClN4O 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 0 323.6717999999998 AuxInfo=1/0/N:23,24,21,22,19,20,13,14,15,17,18,11,7,9,12,10,8,16,1,6,4,3,5,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.2,24.1/rA:43ClO1N2NNNC3C3C3C3C3C3CCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s7;s8;s6s7;s10;s3s11;s4;s5s13;s7;s2s4s9;s9;s1s15s17;s11;s12;s19;s20s21;s5;s5;s13;s13;s14;s14;s15;s4;s17;s19;s20;s6;s6;s21;s23;s23;s23;s24;s24;s24;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2305076 0.1376034 0.0881407 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= 17391 NPrTT= 88131 LenC2= 14253 LenP2D= 44004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.28D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 267 267 267 267 268 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1449.86892823964 -1448.78071030933 1.088217930310 -1449.77463584397 -0.993925534643 -1448.96092289630 0.813712947672 -1450.21703908838 -1.256116192082 -1450.23257798708 -0.015538898701 -1450.24856731132 -0.015989324243 -1450.24964380885 -0.001076497530 -1450.25023937622 -0.000595567368 -1450.25031894771 -0.000079571489 -1450.25032966505 -0.000010717338 -1450.25033652567 -0.000006860621 -1450.25043073745 -0.000094211779 -1450.25041798678 0.000012750668 -1450.25043267637 -0.000014689582 -1450.25043305858 -0.000000382211 -1450.25043314825 -0.000000089673 -1450.25043319257 -0.000000044321 -1450.25043320070 -0.000000008131 -1450.25043320109 -0.000000000392 -1450.25043320119 -0.000000000100 -1450.25043320119 0.000000000006 -1450.25043320 22 1.444074999888e+03 -7.499823403134e+03 2.554555598436e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290669. IVT= 268500 IEndB= 268500 NGot= 2818572288 MDV= 1976101428 LenX= 1976101428 LenY= 1976019191 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= 41041 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 2818571568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854034990. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 1.13D+03 2.07D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 4.89D+02 5.80D+00. 129 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 1.30D+00 1.61D-01. 129 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 1.49D-03 3.64D-03. 93 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 3.26D-07 3.83D-05. 18 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 3.69D-11 4.18D-07. 2 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 5.35D-15 5.07D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 629 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.513 -4.557 368.841 18.161 2.285 116.113 629.323 -8.057 780.026 66.501 5.294 187.867 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3713.300S Sat Sep 2 23:21:48 2017 -100.70839 -18.71056 -14.05232 -14.00403 -13.99497 -13.97824 -9.99541 -9.98309 -9.97677 -9.96529 -9.96097 -9.94516 -9.94126 -9.93812 -9.93457 -9.93116 -9.92807 -9.92781 -9.92314 -9.92165 -9.91247 -9.90296 -9.90231 -9.89907 -9.18738 -7.01317 -6.99944 -6.99903 -0.92292 -0.89512 -0.87232 -0.82743 -0.81692 -0.81466 -0.78901 -0.76192 -0.73439 -0.71102 -0.69348 -0.67527 -0.66253 -0.62616 -0.61823 -0.59653 -0.59352 -0.56828 -0.56091 -0.53326 -0.52220 -0.51488 -0.49829 -0.49023 -0.48057 -0.45668 -0.44715 -0.42909 -0.42695 -0.42451 -0.41633 -0.40889 -0.40368 -0.40015 -0.39757 -0.39138 -0.37732 -0.36669 -0.36342 -0.35694 -0.34840 -0.34595 -0.33808 -0.33415 -0.33319 -0.33240 -0.32087 -0.31936 -0.31526 -0.31135 -0.30422 -0.28429 -0.27617 -0.27430 -0.25092 -0.24513 -0.23673 -0.22638 -0.19632 -0.19150 -0.18776 -0.14866 -0.11463 -0.06595 -0.06344 -0.02464 -0.02118 -0.00589 0.01689 0.02971 0.05315 0.08159 0.08794 0.08985 0.09576 0.11384 0.11491 0.11764 0.12352 0.12763 0.13085 0.13423 0.14468 0.14630 0.15387 0.15831 0.15902 0.16112 0.17679 0.18423 0.18716 0.18969 0.19061 0.19363 0.20119 0.20249 0.21125 0.21761 0.22050 0.22354 0.22626 0.23052 0.23654 0.23918 0.24300 0.24530 0.25806 0.26443 0.26491 0.26799 0.27349 0.28231 0.28826 0.29380 0.29856 0.30288 0.30764 0.31544 0.31630 0.32269 0.33125 0.33475 0.34509 0.34643 0.34976 0.35393 0.35544 0.35885 0.36441 0.36799 0.36935 0.37423 0.37576 0.38053 0.38249 0.38785 0.39654 0.40179 0.40332 0.40692 0.41128 0.41745 0.43052 0.43986 0.44717 0.45217 0.46127 0.46631 0.47480 0.48031 0.48601 0.49211 0.50706 0.50992 0.53206 0.54410 0.56049 0.56306 0.56922 0.58187 0.58450 0.59823 0.60304 0.60911 0.61092 0.62638 0.63994 0.65914 0.66669 0.67224 0.69061 0.69128 0.70708 0.71550 0.73475 0.75245 0.77462 0.79173 0.79982 0.80872 0.83449 0.83867 0.84815 0.86275 0.87584 0.89077 0.90813 0.91572 0.92225 0.92722 0.94945 0.95068 0.95812 0.96106 0.97798 0.98532 1.00017 1.01597 1.02826 1.03951 1.06151 1.06594 1.08405 1.08571 1.09090 1.10294 1.12744 1.13355 1.13594 1.14180 1.15080 1.16860 1.18609 1.20783 1.22228 1.23261 1.25179 1.27034 1.29332 1.30783 1.31116 1.34361 1.36391 1.39895 1.41649 1.46158 1.46954 1.51572 1.54751 1.74531 5.87087 5.90720 5.90944 8.82410 22.24328 22.42707 22.48937 22.51796 22.53493 22.55404 22.57583 22.59128 22.60216 22.61760 22.64171 22.65371 22.66424 22.69326 22.71061 22.74347 22.76550 22.78353 31.45499 31.53361 31.54514 31.57920 41.59376 217.72814 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 Cl O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.049354 -0.302345 -0.179863 -0.368299 -0.085954 -0.674720 0.364768 -0.122639 0.187162 0.258544 0.255137 -0.030685 -0.396947 -0.335747 -0.325028 0.125374 -0.354450 -0.188511 -0.338563 -0.337382 -0.283433 -0.223880 -0.618672 -0.617704 0.252484 0.207262 0.176967 0.256077 0.215189 0.375846 0.311668 0.191864 0.255682 0.334729 0.329953 0.233050 0.236470 0.184454 0.217733 0.185279 0.219009 0.224124 0.235348 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 N C C C C C C C C C C C C C C C C C C -0.049354 -0.302345 -0.179863 0.007547 -0.085954 -0.010037 0.364768 -0.122639 0.187162 0.258544 0.255137 -0.030685 0.062799 0.097298 -0.109839 0.125374 -0.042782 -0.188511 -0.146699 -0.081700 -0.050383 0.011468 0.019986 0.010708 0.00000 2.54331383e+00 -2.47930151e+00 7.25314098e-01 3.18513275e+02 -4.55658218e+00 3.68841141e+02 1.81609289e+01 2.28468488e+00 1.16113267e+02 -4.5290 -2.2335 0.0010 0.0010 0.0011 4.3371 16.2971 25.8007 29.1192 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6724 25.5682 29.0597 41.3893 65.5280 82.2314 86.0348 115.5463 122.1684 149.2712 163.5701 170.4123 183.6313 211.9733 219.1498 241.9361 262.1521 277.2544 290.5649 331.4979 336.0827 349.7761 357.7997 370.9094 388.4456 402.8693 412.4618 439.4591 468.6845 472.8465 495.7229 510.4119 522.3749 531.7494 560.6195 575.6403 597.6807 650.4868 653.2640 698.1940 713.4061 718.5281 754.3316 766.1679 779.3314 802.0650 820.9909 834.8680 845.3825 846.2697 863.6454 893.9266 928.1408 930.1879 948.5415 955.0005 991.0193 1014.3351 1023.7193 1032.9641 1039.4461 1062.8869 1077.4428 1091.5404 1093.2648 1113.2938 1130.5002 1138.2110 1167.3485 1176.9901 1195.6678 1207.4112 1245.9988 1257.1846 1264.0615 1272.5407 1273.8739 1301.1959 1308.8465 1323.5397 1342.6236 1366.8139 1379.2865 1406.2997 1412.1173 1417.7194 1438.8489 1439.7827 1451.2870 1457.4353 1460.9655 1467.2474 1475.0513 1481.4787 1485.2571 1493.5871 1523.0341 1550.1876 1557.4828 1561.0146 1584.4495 1611.5822 1628.2737 1655.9610 2837.9104 2844.5854 2862.7130 3009.2793 3015.9788 3020.8137 3050.7400 3074.3920 3078.9997 3080.5665 3086.4251 3113.7284 3138.5053 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