Gaussian 09 GINC-KIMIK2033 CBGUSER 000272212 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 400.1811999999997 0 1 AuxInfo=1/0/N:25,24,18,10,22,23,12,16,19,20,13,11,14,21,9,17,15,7,6,8,1,4,5,3,2/E:(5,6)(9,10)(22,23)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:42BrSOO1O1C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s3s6;s7;s6;s8;s9s11;s7;s9;s2;s13;s1s14s16;s10;s15;s15;;s19s21;s20s21;s21;s18;s10;s10;s11;s12;s13;s14;s16;s18;s19;s20;s22;s23;s24;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21200.inp" -scrdir="/scratch/" chk=000272212.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000272212 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 79 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 2 3 6 6 6 7 7 8 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 16 18 18 19 19 20 20 21 21 21 22 23 24 24 24 25 25 17 3 4 5 15 8 7 8 10 9 13 11 12 14 18 26 27 12 28 29 16 30 17 31 19 20 17 32 25 33 22 34 23 35 22 23 24 36 37 38 39 40 41 42 1.9137 1.7228 1.4396 1.4354 1.7067 1.3782 1.4365 1.3869 1.5025 1.4215 1.4337 1.427 1.4321 1.4316 1.502 1.1114 1.1177 1.3685 1.0964 1.0908 1.3722 1.0921 1.3699 1.091 1.4021 1.4019 1.4221 1.0908 1.3315 1.0925 1.3929 1.0969 1.3933 1.0966 1.4073 1.4069 1.4902 1.0892 1.0892 1.0995 1.1023 1.0997 1.0793 1.08 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 7 7 8 6 6 9 3 3 6 7 7 12 6 6 6 18 18 26 8 8 12 9 9 11 7 7 16 9 9 17 2 2 19 13 13 17 1 1 14 10 10 25 15 15 22 15 15 23 22 22 23 19 19 21 20 20 21 21 21 21 38 38 39 18 18 41 2 2 2 2 2 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 4 5 15 5 15 15 8 8 10 10 9 13 13 6 11 11 12 14 14 18 26 27 26 27 27 12 28 28 11 29 29 16 30 30 17 31 31 19 20 20 17 32 32 14 16 16 25 33 33 22 34 34 23 35 35 23 24 24 21 36 36 21 37 37 38 39 40 39 40 40 41 42 42 105.7998 105.6003 97.5933 120.9359 111.8759 111.8787 120.7146 118.1505 121.3979 120.4509 119.4835 122.0488 118.4675 117.2167 119.8597 122.8196 119.889 119.7559 120.355 112.4265 109.6595 109.7152 111.7652 108.1166 104.8592 118.9945 119.6133 121.3913 120.6583 118.7673 120.5742 121.2176 118.7571 120.024 119.4724 118.7759 121.7517 120.0743 120.1357 119.7898 119.3073 120.9841 119.7086 119.9941 118.2273 121.7785 123.3959 114.6516 121.9451 120.2212 120.0065 119.771 120.2037 120.0641 119.7312 119.5027 120.2573 120.2349 120.1343 119.8686 119.9971 120.1474 119.845 120.0076 112.6909 110.6991 112.6259 106.8302 106.8057 106.8221 124.1302 123.065 112.8047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 15 3 3 4 4 5 5 2 2 8 8 10 10 7 7 10 10 7 7 7 8 8 8 6 6 13 13 6 6 9 9 3 3 6 6 7 7 14 14 7 7 12 12 6 6 26 26 27 27 8 8 28 28 7 7 30 30 9 9 31 31 2 2 20 20 2 2 19 19 13 13 32 32 10 10 33 33 15 15 34 34 15 15 35 35 23 23 24 24 22 22 24 24 22 22 22 23 23 23 2 2 2 2 2 2 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 3 3 3 15 15 15 15 15 15 8 8 7 7 7 7 8 8 8 8 10 10 10 10 10 10 9 9 9 9 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 18 18 18 18 18 18 12 12 12 12 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 17 17 17 17 25 25 25 25 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 24 24 24 24 24 24 8 8 8 19 20 19 20 19 20 6 11 9 13 9 13 3 11 3 11 18 26 27 18 26 27 12 14 12 14 16 30 16 30 12 28 12 28 11 29 11 29 17 31 17 31 25 33 25 33 25 33 9 29 9 29 17 32 17 32 1 16 1 16 22 34 22 34 23 35 23 35 1 14 1 14 41 42 41 42 21 36 21 36 21 37 21 37 19 36 19 36 20 37 20 37 38 39 40 38 39 40 61.9432 -67.3808 177.3077 93.4404 -86.415 -156.1013 24.0433 -16.7959 163.3487 134.8526 -48.7502 0.7261 -179.4602 -178.9731 0.8407 176.0072 -0.2746 -4.2907 179.4275 -69.9165 55.0723 169.7364 110.3912 -124.62 -9.9559 -0.6267 179.4984 179.5529 -0.322 -179.5366 0.8622 0.2789 -179.3223 -176.4834 3.1813 -0.2962 179.3685 0.0514 -179.7796 179.9255 0.0945 0.1537 -179.8104 -179.7206 0.3153 147.2129 -33.7602 23.3867 -157.5864 -91.5212 87.5057 0.4056 -179.7665 -179.2529 0.575 -0.0618 -179.9909 179.5343 -0.3947 -179.9994 0.0703 -0.0364 -179.9667 -179.8388 0.5689 0.0171 -179.5752 179.8298 -0.5452 -0.026 179.599 179.951 -0.1175 -0.1191 179.8124 -1.1001 178.7181 179.9422 -0.2396 0.1658 -179.8562 179.759 -0.2629 -0.1481 179.8981 -179.7743 0.2718 -0.3373 179.6846 -179.5212 0.5008 0.3285 -179.7177 179.5125 -0.5337 -29.1248 90.4441 -150.0409 151.6974 -88.7337 30.7813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 252 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= 17578 NPrTT= 88550 LenC2= 14651 LenP2D= 44864. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 293 RedAO= T EigKep= 2.83D-04 NBF= 293 NBsUse= 293 1.00D-06 EigRej= -1.00D+00 NBFU= 293 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00697 0.00766 0.00896 0.01171 0.01454 0.01559 0.01623 0.01688 0.01703 0.01740 0.01782 0.01894 0.01942 0.01971 0.02005 0.02018 0.02030 0.02071 0.02074 0.02078 0.02081 0.02104 0.02112 0.02121 0.02133 0.02133 0.02158 0.02193 0.02240 0.02294 0.02997 0.03070 0.05059 0.05119 0.06693 0.07170 0.07335 0.10109 0.11249 0.13362 0.13402 0.14946 0.15490 0.15876 0.15980 0.15993 0.15999 0.16000 0.16000 0.16000 0.16003 0.16006 0.16009 0.16015 0.16033 0.16039 0.16080 0.18002 0.18342 0.19920 0.21495 0.22014 0.22140 0.22358 0.22774 0.23202 0.23809 0.24078 0.24599 0.24821 0.24939 0.25002 0.25013 0.25142 0.25543 0.25961 0.29682 0.30277 0.32048 0.32191 0.32477 0.32993 0.33435 0.33683 0.33726 0.33955 0.34049 0.34096 0.34120 0.34521 0.34694 0.34700 0.34727 0.34774 0.34905 0.34913 0.36056 0.36585 0.37736 0.38823 0.39499 0.39783 0.41120 0.41232 0.41589 0.41859 0.42692 0.44886 0.45400 0.45768 0.47274 0.47658 0.48782 0.49581 0.50164 0.52298 0.59586 0.65521 1.01194 RFO step: Lambda=-4.11545426D-08. 1 2 0.00130181 0.00000096 0.00000062 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 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 3.70588 3.92708 3.07905 3.08169 3.53788 2.59875 2.72117 2.69062 2.87774 2.74429 2.71588 2.72415 2.71817 2.70273 2.87932 2.08887 2.08815 2.61915 2.06767 2.07041 2.63866 2.06521 2.63458 2.06798 2.65343 2.65381 2.69401 2.06610 2.56313 2.07854 2.66744 2.06828 2.66750 2.06795 2.68464 2.68480 2.86683 2.07085 2.07086 2.08536 2.09243 2.08555 2.07489 2.07025 1.90872 1.89923 1.68315 2.10366 1.91083 1.91155 2.01942 2.06437 2.13150 2.08706 2.09225 2.13146 2.05941 2.09159 2.07130 2.11946 2.08932 2.09091 2.10296 1.97404 1.93020 1.87939 1.91718 1.89290 1.86622 2.09850 2.05675 2.12793 2.10065 2.07730 2.10522 2.12330 2.08544 2.07430 2.08971 2.08375 2.10972 2.06107 2.06410 2.15800 2.07852 2.10833 2.09633 2.08749 2.07121 2.12448 2.18195 2.01152 2.08940 2.05200 2.10641 2.12464 2.05151 2.10703 2.12455 2.07259 2.10582 2.10455 2.11594 2.08063 2.08662 2.11630 2.08042 2.08647 1.94814 1.93191 1.94757 1.87255 1.88837 1.87190 2.12526 2.12106 2.03681 1.18594 -1.14442 -3.11993 1.59138 -1.54494 -2.71623 0.43063 -0.37399 2.77288 1.77841 -1.40658 0.05719 -3.09705 -3.10854 0.02040 3.02925 -0.06772 -0.08883 3.09738 -1.36849 0.79017 2.82349 1.74865 -2.37587 -0.34254 -0.01720 3.12069 3.13652 -0.00877 -3.12067 0.03909 0.00851 -3.11491 -3.06035 0.07859 0.03713 -3.10712 -0.01463 3.13286 3.13068 -0.00501 0.00308 -3.13770 3.14094 0.00017 2.28463 -0.88457 0.11882 -3.05037 -1.91512 1.19887 0.00520 3.14080 -3.13362 0.00198 -0.00240 -3.13896 3.12114 -0.01542 -3.14067 0.00331 0.00009 -3.13911 3.14001 0.01540 -0.00716 -3.13177 -3.14049 -0.01366 0.00669 3.13352 3.14024 -0.00372 -0.00635 3.13288 -0.02189 3.10739 -3.13474 -0.00546 0.00475 -3.13931 3.12917 -0.01489 -0.00379 3.14023 -3.13046 0.01355 -0.00220 -3.14132 -3.12079 0.02328 0.00171 3.14087 3.12031 -0.02371 -0.50877 1.57574 -2.62414 2.65625 -1.54243 0.54088 0.00002 -0.00003 -0.00001 0.00003 -0.00009 0.00000 0.00001 0.00003 0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 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0.00032 0.00037 0.00000 -0.00003 0.00005 0.00001 -0.00004 -0.00005 -0.00003 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00000 0.00005 0.00001 0.00006 0.00003 0.00002 0.00002 0.00001 0.00002 0.00000 0.00003 0.00001 -0.00002 0.00010 -0.00007 0.00004 -0.00002 0.00001 -0.00007 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 0.00000 -0.00003 0.00005 0.00002 0.00003 0.00003 -0.00002 -0.00002 -0.00004 -0.00005 -0.00004 0.00001 0.00000 0.00001 0.00011 -0.00019 -0.00007 -0.00007 -0.00033 -0.00002 0.00001 0.00007 0.00009 0.00004 0.00005 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00007 0.00005 0.00002 0.00001 0.00004 0.00003 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00003 0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 0.00002 0.00006 -0.00006 0.00018 0.00002 -0.00001 -0.00016 0.00017 -0.00002 0.00003 -0.00001 0.00003 0.00000 -0.00003 0.00013 -0.00010 -0.00003 -0.00001 0.00001 0.00000 0.00016 -0.00001 -0.00008 -0.00004 -0.00005 0.00000 0.00004 -0.00008 0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00014 -0.00011 0.00000 0.00003 -0.00003 0.00002 -0.00003 0.00001 0.00007 0.00006 -0.00013 0.00006 -0.00005 -0.00001 0.00006 -0.00007 0.00002 -0.00005 0.00007 -0.00002 0.00002 -0.00002 0.00001 0.00003 0.00000 -0.00003 -0.00001 -0.00001 -0.00005 0.00000 0.00006 0.00001 -0.00005 -0.00006 0.00011 0.00003 0.00001 0.00012 -0.00102 -0.00102 -0.00088 -0.00088 -0.00099 -0.00099 -0.00044 -0.00043 -0.00024 -0.00025 -0.00023 -0.00023 0.00018 0.00017 0.00017 0.00015 0.00133 0.00140 0.00135 0.00135 0.00142 0.00137 0.00015 0.00004 0.00016 0.00004 0.00003 -0.00004 0.00002 -0.00004 -0.00002 -0.00007 0.00000 -0.00005 0.00002 0.00007 0.00014 0.00019 -0.00005 0.00000 -0.00017 -0.00011 0.00076 0.00073 0.00068 0.00065 0.00072 0.00069 -0.00010 -0.00015 -0.00005 -0.00009 -0.00008 -0.00009 -0.00001 -0.00002 -0.00001 0.00000 -0.00007 -0.00006 -0.00007 0.00002 -0.00007 0.00003 0.00010 0.00008 0.00010 0.00008 0.00008 0.00007 0.00009 0.00008 -0.00014 -0.00001 -0.00011 0.00002 0.00000 0.00001 -0.00009 -0.00009 -0.00008 -0.00006 -0.00006 -0.00004 0.00002 0.00002 0.00006 0.00005 0.00002 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 -0.00005 0.00003 0.00001 -0.00001 3.70599 3.92689 3.07899 3.08162 3.53755 2.59873 2.72119 2.69069 2.87783 2.74433 2.71593 2.72416 2.71816 2.70274 2.87932 2.08888 2.08811 2.61917 2.06767 2.07042 2.63866 2.06520 2.63458 2.06798 2.65350 2.65386 2.69403 2.06611 2.56317 2.07857 2.66743 2.06828 2.66747 2.06796 2.68465 2.68484 2.86686 2.07086 2.07087 2.08537 2.09244 2.08556 2.07492 2.07027 1.90879 1.89917 1.68333 2.10368 1.91083 1.91139 2.01960 2.06436 2.13153 2.08704 2.09228 2.13146 2.05938 2.09172 2.07119 2.11943 2.08931 2.09092 2.10295 1.97421 1.93019 1.87931 1.91714 1.89285 1.86622 2.09855 2.05667 2.12796 2.10064 2.07731 2.10522 2.12332 2.08543 2.07430 2.08971 2.08376 2.10972 2.06104 2.06424 2.15789 2.07852 2.10835 2.09630 2.08751 2.07118 2.12449 2.18202 2.01157 2.08927 2.05206 2.10636 2.12463 2.05157 2.10695 2.12457 2.07254 2.10588 2.10453 2.11596 2.08060 2.08662 2.11633 2.08042 2.08644 1.94814 1.93190 1.94753 1.87255 1.88842 1.87191 2.12521 2.12100 2.03692 1.18598 -1.14441 -3.11981 1.59036 -1.54596 -2.71711 0.42976 -0.37498 2.77189 1.77797 -1.40701 0.05694 -3.09730 -3.10877 0.02017 3.02943 -0.06755 -0.08867 3.09753 -1.36717 0.79157 2.82484 1.75000 -2.37445 -0.34118 -0.01705 3.12073 3.13667 -0.00873 -3.12064 0.03905 0.00853 -3.11496 -3.06036 0.07852 0.03713 -3.10717 -0.01461 3.13293 3.13082 -0.00482 0.00302 -3.13769 3.14078 0.00006 2.28539 -0.88384 0.11950 -3.04973 -1.91440 1.19956 0.00510 3.14065 -3.13367 0.00188 -0.00247 -3.13905 3.12113 -0.01545 -3.14068 0.00331 0.00002 -3.13917 3.13994 0.01542 -0.00723 -3.13175 -3.14039 -0.01357 0.00679 3.13361 3.14032 -0.00365 -0.00626 3.13296 -0.02204 3.10738 -3.13486 -0.00544 0.00475 -3.13931 3.12908 -0.01498 -0.00386 3.14017 -3.13052 0.01351 -0.00218 -3.14130 -3.12073 0.02333 0.00172 3.14087 3.12030 -0.02374 -0.50878 1.57571 -2.62419 2.65627 -1.54242 0.54087 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000010 0.006017 0.001302 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.073433e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 2 2 3 6 6 6 7 7 8 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 16 18 18 19 19 20 20 21 21 21 22 23 24 24 24 25 25 17 3 4 5 15 8 7 8 10 9 13 11 12 14 18 26 27 12 28 29 16 30 17 31 19 20 17 32 25 33 22 34 23 35 22 23 24 36 37 38 39 40 41 42 1.9611 2.0781 1.6294 1.6308 1.8722 1.3752 1.44 1.4238 1.5228 1.4522 1.4372 1.4416 1.4384 1.4302 1.5237 1.1054 1.105 1.386 1.0942 1.0956 1.3963 1.0929 1.3942 1.0943 1.4041 1.4043 1.4256 1.0933 1.3564 1.0999 1.4115 1.0945 1.4116 1.0943 1.4207 1.4207 1.5171 1.0958 1.0959 1.1035 1.1073 1.1036 1.098 1.0955 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 2 7 7 8 6 6 9 3 3 6 7 7 12 6 6 6 18 18 26 8 8 12 9 9 11 7 7 16 9 9 17 2 2 19 13 13 17 1 1 14 10 10 25 15 15 22 15 15 23 22 22 23 19 19 21 20 20 21 21 21 21 38 38 39 18 18 41 2 2 2 2 2 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 4 5 15 5 15 15 8 8 10 10 9 13 13 6 11 11 12 14 14 18 26 27 26 27 27 12 28 28 11 29 29 16 30 30 17 31 31 19 20 20 17 32 32 14 16 16 25 33 33 22 34 34 23 35 35 23 24 24 21 36 36 21 37 37 38 39 40 39 40 40 41 42 42 109.3617 108.8177 96.4374 120.5307 109.4828 109.5238 115.7043 118.2799 122.1261 119.5796 119.877 122.1237 117.9955 119.8391 118.6767 121.4361 119.709 119.8 120.4906 113.1044 110.5924 107.6811 109.8462 108.455 106.9267 120.2354 117.8432 121.9212 120.3582 119.0206 120.6204 121.6564 119.4872 118.8484 119.7316 119.3903 120.878 118.0904 118.2643 123.6445 119.0904 120.7981 120.1109 119.6045 118.6715 121.7239 125.0164 115.2514 119.7136 117.5712 120.6883 121.7331 117.543 120.7238 121.7277 118.7506 120.6544 120.5817 121.2345 119.2111 119.5543 121.255 119.199 119.5458 111.6203 110.6901 111.5876 107.2893 108.1954 107.2518 121.7682 121.5277 116.7006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 15 3 3 4 4 5 5 2 2 8 8 10 10 7 7 10 10 7 7 7 8 8 8 6 6 13 13 6 6 9 9 3 3 6 6 7 7 14 14 7 7 12 12 6 6 26 26 27 27 8 8 28 28 7 7 30 30 9 9 31 31 2 2 20 20 2 2 19 19 13 13 32 32 10 10 33 33 15 15 34 34 15 15 35 35 23 23 24 24 22 22 24 24 22 22 22 23 23 2 2 2 2 2 2 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 3 3 3 15 15 15 15 15 15 8 8 7 7 7 7 8 8 8 8 10 10 10 10 10 10 9 9 9 9 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 18 18 18 18 18 18 12 12 12 12 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 17 17 17 17 25 25 25 25 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 24 24 24 24 24 8 8 8 19 20 19 20 19 20 6 11 9 13 9 13 3 11 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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 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 0 400.1811999999997 AuxInfo=1/0/N:25,24,18,10,22,23,12,16,19,20,13,11,14,21,9,17,15,7,6,8,1,4,5,3,2/E:(5,6)(9,10)(22,23)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:42BrSOO1O1C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s3s6;s7;s6;s8;s9s11;s7;s9;s2;s13;s1s14s16;s10;s15;s15;;s19s21;s20s21;s21;s18;s10;s10;s11;s12;s13;s14;s16;s18;s19;s20;s22;s23;s24;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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-165.7081 -6.1673 5.4457 9.8652 16.5679 -5.3302 -11.2377 -6.1673 5.4457 9.8652 517.1994 -60.1170 27.0362 2.8866 -34.4819 22.2455 69.6487 -21.7696 8.9763 10.5346 -15439.7541 -2542.9391 -738.2428 -521.1537 412.7633 -373.1249 122.6955 256.8348 114.0383 -3043.4861 -2825.0102 -534.1027 152.5988 70.1775 -113.2705 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400.1811999999997 AuxInfo=1/0/N:25,18,10,12,16,13,11,14,9,17,7,6,8,1,3;24,22,23,19,20,21,15,4,5,2/E:;(2,3)(4,5)(8,9)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:42BrS3O1O1O1C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;s2;s2;;s6;s3s6;s7;s6;s8;s9s11;s7;s9;s2;s13;s1s14s16;s10;s15;s15;;s19s21;s20s21;s21;s18;s10;s10;s11;s12;s13;s14;s16;s18;s19;s20;s22;s23;s24;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.607994 0.000000 8.383305 2.078123 0.000000 9.804286 1.629365 3.036208 0.000000 9.484786 1.630761 3.027248 2.830871 0.000000 6.244479 3.859408 2.422174 4.735337 3.908920 0.000000 4.804721 5.091903 3.717960 5.714020 5.069016 1.439984 0.000000 7.024009 2.947678 1.375199 3.578124 3.546808 1.423817 2.458366 0.000000 4.257178 5.508179 4.211230 5.725252 5.734242 2.503174 1.452218 2.838881 0.000000 7.179233 4.053051 2.864987 5.323643 3.729886 1.522835 2.593229 2.546940 3.915987 0.000000 6.662396 3.625217 2.423194 3.605670 4.444058 2.499262 2.859397 1.441559 2.450535 3.884712 0.000000 5.398357 4.868533 3.688653 4.769358 5.444213 2.882471 2.499674 2.451791 1.438394 4.404312 1.385997 0.000000 4.233505 6.248097 4.934184 7.004929 5.955273 2.517932 1.437183 3.793458 2.476653 3.015006 4.295193 3.795501 0.000000 2.913889 6.884178 5.640921 7.000872 7.018646 3.807119 2.493772 4.269072 1.430223 5.086500 3.755356 2.490416 2.837777 0.000000 11.182574 1.872163 2.948897 2.862623 2.864442 5.120921 6.493137 4.233901 7.025315 4.973725 5.017947 6.365377 7.588905 8.444926 0.000000 2.925894 7.462317 6.173058 8.054643 7.175690 3.796926 2.474184 4.932045 2.853236 4.410865 5.131393 4.291625 1.396316 2.462969 8.890146 0.000000 1.961069 7.719433 6.450909 8.033480 7.625698 4.283515 2.843789 5.103515 2.442738 5.264877 4.893193 3.759515 2.432627 1.394158 9.251513 1.425608 0.000000 7.547959 5.155648 3.642455 6.474457 5.023232 2.541969 3.331114 3.476202 4.646192 1.523671 4.752174 5.216854 3.452281 5.693813 5.689561 4.752750 5.721420 0.000000 11.725231 2.819962 3.681928 4.102054 3.134999 5.522611 6.949131 4.945645 7.717401 4.975184 5.979580 7.271852 7.852868 9.129939 1.404137 9.216084 9.772084 5.530848 0.000000 11.923053 2.822617 3.651846 3.150643 4.115670 6.029602 7.342037 4.932491 7.681210 6.081896 5.434104 6.816088 8.545221 9.088322 1.404337 9.799424 10.023291 6.679380 2.475633 0.000000 13.675543 4.670446 5.319847 5.436841 5.436189 7.496926 8.914587 6.692725 9.530644 7.084870 7.499570 8.872511 9.917382 10.960466 2.798285 11.267842 11.725860 7.352090 2.467873 2.468226 0.000000 12.987608 4.130915 4.830498 5.237834 4.529171 6.749255 8.187945 6.156515 8.965244 6.128859 7.160902 8.485649 9.066433 10.386338 2.408071 10.444396 11.027729 6.443225 1.411547 2.836731 1.420653 0.000000 13.164007 4.132560 4.807514 4.540853 5.247441 7.164661 8.519562 6.145750 8.934200 7.045869 6.717545 8.103092 9.664751 10.349944 2.407913 10.956025 11.247920 7.440409 2.836234 1.411582 1.420736 2.445079 0.000000 15.082896 6.187283 6.752647 6.902447 6.902029 8.898651 10.317974 8.127352 10.958176 8.409769 8.931815 10.303294 11.280748 12.385137 4.315148 12.640533 13.132641 8.521528 3.856356 3.855988 1.517060 2.552927 2.552076 0.000000 7.821100 6.359204 4.976999 7.738259 6.016848 3.693323 4.189342 4.782032 5.567051 2.555969 6.023953 6.343745 3.845842 6.411778 6.814188 4.979864 6.156202 1.356351 6.457613 7.858723 8.270775 7.267219 8.521546 9.336216 0.000000 6.983301 4.628198 3.792322 5.878013 3.928627 2.173708 2.819612 3.359570 4.208266 1.105385 4.582890 4.911026 2.825207 5.199308 5.667156 4.145020 5.158025 2.164956 5.558869 6.876744 7.818795 6.747607 7.855721 9.141825 2.681218 0.000000 8.155335 3.230110 2.394127 4.672880 2.883259 2.135932 3.452674 2.597317 4.622125 1.105000 4.022970 4.827746 4.058621 5.900702 3.976153 5.447833 6.220213 2.146755 3.890391 5.165487 6.073315 5.072132 6.093222 7.415653 3.185988 1.775991 0.000000 7.570546 3.498286 2.624788 3.095784 4.627979 3.467725 3.952566 2.179139 3.457231 4.725070 1.094162 2.172991 5.388887 4.659490 4.743400 6.206391 5.882159 5.564320 5.886126 4.901991 7.135768 6.986158 6.190066 8.543503 6.884090 5.480334 4.665649 0.000000 5.441550 5.608031 4.579924 5.221905 6.280182 3.977937 3.487063 3.452141 2.190523 5.499706 2.160618 1.095616 4.664965 2.709529 7.100265 4.919016 4.097632 6.284822 8.114590 7.403305 9.583152 9.304237 8.698438 11.000759 7.398196 5.983531 5.899597 2.522627 0.000000 5.074020 6.356125 5.092400 7.328408 5.894689 2.754248 2.192277 4.164078 3.470821 2.649377 4.954478 4.684756 1.092863 3.930387 7.543499 2.148629 3.420533 2.889457 7.610131 8.599126 9.726069 8.770774 9.630862 11.037954 2.990153 2.245872 3.721532 6.026643 5.629894 0.000000 3.023178 7.413047 6.247703 7.303006 7.675817 4.685763 3.482951 4.901882 2.186157 6.054949 4.092845 2.712229 3.932100 1.094326 8.997628 3.456813 2.169609 6.681360 9.801366 9.520713 11.527738 11.051266 10.805960 12.955143 7.454575 6.220477 6.798346 4.818164 2.469433 5.024676 0.000000 3.016231 8.360700 7.096892 9.035790 7.946991 4.685295 3.467358 5.913285 3.946429 5.049796 6.203203 5.384817 2.169885 3.445686 9.744778 1.093334 2.188978 5.238086 9.962967 10.712564 12.059752 11.168004 11.833188 13.403953 5.187113 4.631848 6.112635 7.284228 5.992148 2.483529 4.350383 0.000000 7.898768 5.145524 3.382513 6.386670 5.347503 2.810025 3.664849 3.374017 4.772039 2.227386 4.557525 5.131450 4.037919 5.877464 5.483763 5.279655 6.071888 1.099918 5.432366 6.287832 6.962643 6.225891 6.975486 8.080391 2.128014 3.120731 2.611247 5.250328 6.146362 3.686726 6.774668 5.855104 0.000000 11.298668 2.931706 3.751586 4.410642 2.675488 5.161560 6.561744 4.846158 7.471111 4.403754 6.019937 7.211580 7.319651 8.844258 2.176736 8.689567 9.358305 5.034747 1.094487 3.459074 3.467408 2.194426 3.930471 4.745662 5.842121 4.821092 3.302264 6.108772 8.128346 6.976763 9.595161 9.362747 5.143434 0.000000 11.656443 2.936696 3.699080 2.708549 4.433536 6.076766 7.274380 4.822173 7.405007 6.394302 5.029765 6.381464 8.574246 8.768364 2.177147 9.746306 9.813700 7.069434 3.459138 1.094313 3.467500 3.930813 2.194256 4.744707 8.328237 7.213378 5.584670 4.319971 6.831941 8.765446 9.084916 10.718331 6.637580 4.349475 0.000000 13.535602 4.988604 5.612377 6.205431 5.118782 7.307818 8.741531 6.888189 9.640009 6.487202 7.998832 9.283013 9.489006 11.042472 3.403772 10.882200 11.578949 6.679438 2.168675 3.932577 2.180580 1.095847 3.439273 2.757321 7.324705 7.010697 5.445995 7.917099 10.155634 9.075967 11.772377 11.526725 6.539028 2.522180 5.026640 0.000000 13.835178 4.991140 5.577136 5.137474 6.219872 7.979859 9.287768 6.871045 9.588612 7.972404 7.283068 8.654070 10.486306 10.981536 3.403647 11.742434 11.949493 8.320050 3.932084 2.168578 2.180566 3.439206 1.095851 2.755741 9.426211 8.826978 7.065758 6.635803 9.151497 10.512216 11.360340 12.651563 7.768332 5.026302 2.521832 4.346478 0.000000 15.274944 6.679942 7.087407 7.587443 7.237520 9.067945 10.493243 8.443818 11.251194 8.416723 9.373629 10.717299 11.347505 12.669536 4.837902 12.724911 13.320636 8.381733 4.107175 4.618461 2.180117 2.714400 3.431046 1.103527 9.059662 9.112257 7.446138 9.093977 11.483687 11.007192 13.308804 13.422190 7.965645 4.828277 5.580702 2.506929 3.756606 0.000000 15.834064 6.645157 7.480105 7.248779 7.266623 9.641654 11.065711 8.849817 11.687494 9.153644 9.620738 11.000470 12.040025 13.117443 4.806924 13.401242 13.882833 9.377852 4.349263 4.338824 2.171289 3.083781 3.069170 1.107267 10.188779 9.820068 8.116104 9.191736 11.673629 11.799609 13.670786 14.169317 9.007021 5.195573 5.180115 3.197648 3.172526 1.780477 0.000000 15.373634 6.679809 7.066672 7.253301 7.585182 9.287749 10.673822 8.428560 11.222863 8.915659 9.121626 10.489257 11.691707 12.637214 4.837056 13.024208 13.443447 8.950728 4.613779 4.110645 2.179787 3.425729 2.719940 1.103628 9.811338 9.731249 7.977543 8.654204 11.122223 11.509364 13.150548 13.820862 8.390532 5.574872 4.833310 3.748683 2.518025 1.787835 1.780130 0.000000 7.745887 6.698872 5.552106 8.090802 6.095075 4.047991 4.405678 5.274004 5.838294 2.826361 6.513978 6.743449 3.811993 6.578735 7.280183 4.863718 6.163818 2.147881 6.853230 8.434606 8.840533 7.726946 9.142034 9.930452 1.097984 2.496244 3.472390 7.427556 7.801652 2.785640 7.659846 4.914531 3.117040 6.097941 8.924655 7.718998 10.100247 9.639559 10.714434 10.493010 0.000000 8.368512 7.189480 5.694650 8.571965 6.962955 4.580173 5.019066 5.572590 6.318561 3.552192 6.765943 7.078261 4.639074 7.098865 7.462366 5.646496 6.802439 2.143333 7.052056 8.414860 8.641272 7.703755 8.953101 9.584800 1.095529 3.773497 4.109786 7.586176 8.098147 3.826568 8.113952 5.769031 2.474503 6.511613 8.911674 7.695026 9.808299 9.223141 10.491707 9.996689 1.867276 0.000000 0.4552285 0.0570431 0.0532952 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 276 278 279 279 280 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 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= 17578 NPrTT= 88550 LenC2= 14439 LenP2D= 43881. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 293 RedAO= T EigKep= 3.21D-04 NBF= 293 NBsUse= 293 1.00D-06 EigRej= -1.00D+00 NBFU= 293 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= 275 275 276 276 276 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1407.09844378706 -1407.11264673686 -0.014202949802 -1407.54103811070 -0.428391373835 -1406.43887451472 1.102163595976 -1407.68798595766 -1.249111442934 -1407.78074843107 -0.092762473410 -1407.79453362466 -0.013785193588 -1407.79639983282 -0.001866208165 -1407.79656995414 -0.000170121317 -1407.79659762095 -0.000027666812 -1407.79659919902 -0.000001578075 -1407.79659938662 -0.000000187593 -1407.79659944011 -0.000000053496 -1407.79659944193 -0.000000001819 -1407.79659944223 -0.000000000294 -1407.79659944230 -0.000000000070 -1407.79659944226 0.000000000035 -1407.79659944 17 1.395235869872e+03 -7.706373729920e+03 2.696021893207e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 279697 IEndB= 279697 NGot= 939524096 MDV= 939347182 LenX= 939347182 LenY= 939260892 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 2.80323201e+00 -1.07073411e+00 6.76996164e-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 35 16 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019068981 0.001781921 0.001313160 0.032827726 -0.083044426 0.064534762 0.001168848 -0.040659365 0.032893686 -0.018894290 0.176395800 0.077100620 -0.037746171 -0.026717716 -0.193367424 -0.005704933 -0.001907746 -0.005565760 0.006061195 -0.010661511 -0.001032013 -0.016371175 0.008385264 0.002497593 -0.007720259 0.014185632 0.003241837 0.011255680 0.001678893 -0.014142922 0.013674440 0.006259690 0.002240548 -0.017460321 0.000859871 0.000224419 0.018722612 -0.004007044 -0.002727490 0.011044052 0.012838115 0.002053029 0.059344707 -0.025504505 0.016498976 -0.015172257 -0.002506063 0.000019646 -0.000760499 -0.010459904 -0.001869198 0.001050364 0.014110750 -0.000344299 -0.011993377 -0.003846251 -0.015658061 -0.010754256 0.012946876 0.009586761 0.003834505 -0.003636037 0.001834109 0.001842162 -0.000245344 0.000184213 0.001354509 0.000142318 0.000535778 0.012802839 -0.006099406 0.003979048 -0.002193551 -0.023426532 0.005643286 -0.000149345 -0.002287787 0.003686138 -0.007162504 0.002175917 0.002733409 -0.002169399 -0.002480719 -0.000114577 -0.001262181 0.003003923 0.000809904 -0.001174165 -0.001050309 0.000223651 -0.001657284 0.001723784 0.000405619 -0.001301606 -0.001521043 -0.000266363 0.000690499 -0.001242850 0.005319209 -0.000901124 0.001202180 0.000681660 -0.000854129 -0.000061027 -0.001293277 0.001602440 -0.002830105 -0.001964365 0.001641780 0.000735403 0.003314723 -0.000555419 -0.002264517 -0.002532826 0.002952149 0.001794573 -0.001176469 -0.000421136 0.001394476 0.003043114 -0.000571081 -0.000639401 -0.014378388 0.000148936 -0.004515779 0.011834533 0.193367424 0.028417947 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1407.88921844115 -1407.88927155706 -0.000053115916 -1407.88926794848 0.000003608588 -1407.88927180109 -0.000003852617 -1407.88927190941 -0.000000108315 -1407.88927196961 -0.000000060205 -1407.88927197693 -0.000000007315 -1407.88927197779 -0.000000000858 -1407.88927197815 -0.000000000368 -1407.88927197816 -0.000000000009 -1407.88927197815 0.000000000011 -1407.88927198 11 1.392918466036e+03 -7.556441854556e+03 2.623199982813e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 279697 IEndB= 279697 NGot= 939524096 MDV= 939347182 LenX= 939347182 LenY= 939260892 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 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 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 V V V V V -88.288339 -18.794227 -18.783962 -18.783869 -9.973379 -9.970583 -9.970305 -9.949067 -9.944189 -9.944154 -9.938508 -9.937589 -9.935519 -9.935380 -9.935342 -9.929361 -9.928714 -9.926092 -9.921561 -9.918381 -9.913829 -9.913722 -9.909214 -9.897278 -7.880599 -5.901001 -5.898821 -5.896706 -0.980391 -0.934470 -0.891491 -0.818240 -0.816832 -0.780154 -0.742746 -0.740804 -0.738655 -0.710083 -0.703861 -0.682329 -0.673559 -0.659821 -0.622500 -0.613930 -0.583487 -0.582111 -0.555491 -0.546260 -0.542034 -0.503661 -0.491703 -0.481083 -0.465966 -0.463317 -0.450553 -0.438687 -0.432793 -0.418610 -0.413961 -0.411325 -0.408745 -0.405901 -0.402231 -0.396719 -0.395476 -0.389837 -0.374265 -0.369176 -0.365342 -0.363686 -0.351849 -0.349766 -0.342907 -0.338772 -0.330893 -0.329240 -0.319562 -0.311730 -0.308810 -0.295380 -0.276508 -0.264667 -0.263606 -0.260597 -0.257198 -0.253873 -0.251189 -0.247437 -0.240139 -0.227924 -0.226348 -0.203655 -0.152309 -0.086261 -0.083736 -0.068957 -0.053479 -0.051827 -0.038613 -0.032395 -0.020359 -0.000385 0.009596 0.033263 0.040810 0.054489 0.055783 0.066680 0.075385 0.089275 0.093805 0.100440 0.110890 0.113161 0.114894 0.117346 0.122842 0.129576 0.132280 0.133989 0.137516 0.146271 0.151992 0.158941 0.161993 0.163448 0.169677 0.174201 0.176003 0.181392 0.185820 0.199579 0.207208 0.213442 0.223362 0.227767 0.233470 0.243147 0.246456 0.251852 0.258473 0.259491 0.265171 0.267155 0.280346 0.287780 0.295102 0.296593 0.307965 0.313865 0.315593 0.319716 0.322606 0.327691 0.332291 0.333227 0.340190 0.344664 0.346484 0.350906 0.353206 0.357915 0.360175 0.366054 0.371402 0.374101 0.376109 0.376571 0.380453 0.383230 0.388976 0.393801 0.394712 0.400327 0.404842 0.406656 0.408394 0.417598 0.420442 0.428964 0.433521 0.440653 0.449092 0.465082 0.470912 0.472870 0.483101 0.488066 0.493271 0.501637 0.505689 0.512296 0.520712 0.532096 0.560546 0.568072 0.581375 0.586993 0.593091 0.598751 0.600803 0.606568 0.617087 0.620278 0.639015 0.648037 0.651751 0.677414 0.682357 0.692646 0.705590 0.713844 0.719898 0.737061 0.749892 0.769364 0.779308 0.785697 0.799922 0.822910 0.824489 0.844036 0.855768 0.866076 0.873415 0.882093 0.886138 0.912240 0.933474 0.938527 0.950444 0.967287 0.977231 0.981838 0.987421 1.008488 1.014972 1.018848 1.028018 1.038950 1.055120 1.065228 1.068105 1.084017 1.130626 1.151977 1.159000 1.160234 1.189440 1.199420 1.212512 1.224496 1.249086 1.252255 1.297041 1.316743 1.327529 1.371002 1.402617 1.427791 1.439608 1.460954 1.502798 1.749049 5.073994 5.117045 5.136007 7.360771 7.585826 22.254281 22.264083 22.427776 22.449255 22.500034 22.543228 22.552846 22.566768 22.586190 22.594337 22.628481 22.645086 22.666591 22.674250 22.683367 22.696553 22.728820 22.750905 22.754210 22.787459 41.397620 41.424401 41.548901 191.599646 121.097734 29.117746 29.118801 29.118793 15.956977 15.955336 15.953365 15.956789 15.953816 15.955434 15.953364 15.954139 15.953038 15.954578 15.955397 15.954412 15.953142 15.953767 15.953851 15.953788 15.955927 15.957206 15.955617 15.956915 18.405336 17.466947 17.472699 17.477415 2.596627 2.616463 2.874892 1.447182 1.527548 1.223085 1.590120 1.503279 1.252606 1.624350 1.568443 1.652048 1.911747 1.661679 1.664930 2.093939 1.465149 1.496830 1.610533 1.564980 1.523414 1.269838 1.498784 1.354681 1.398670 1.621049 1.381635 1.498045 1.626927 1.128631 1.426440 1.380405 1.187003 1.632713 2.097798 0.960070 1.227650 1.379119 1.285476 1.427363 1.187230 1.189904 1.311944 1.182317 1.565549 1.348919 1.347055 1.303616 1.565750 1.205149 1.463711 1.397870 1.094402 1.987491 2.099403 0.777983 1.498686 2.153807 1.318483 1.374088 2.207695 1.396176 1.294839 1.562696 2.813093 2.010147 1.650970 1.390952 1.646931 1.438986 2.463989 1.450221 1.475354 2.689551 2.896812 1.545137 0.305591 0.462388 0.345976 1.701958 1.142126 1.315530 1.241527 1.322380 1.280033 1.189084 1.318388 1.130518 1.393899 1.302682 1.257782 1.263018 1.266350 1.226038 1.335131 1.303390 1.526487 1.218017 1.289295 1.261757 1.336933 1.100004 1.290098 1.331207 1.220678 1.034898 1.045172 1.390767 1.287602 1.185321 1.228108 1.433857 1.360580 1.380424 1.334416 1.463260 1.417854 1.407607 1.475602 1.582957 1.470311 1.615106 1.865240 1.729915 1.842083 1.316788 1.612955 1.869080 1.616312 2.045075 1.569683 1.882049 1.754231 1.728639 1.837174 1.790688 1.764624 1.709932 1.770803 1.526019 2.056268 1.855434 2.172085 1.898528 2.086240 1.830183 1.647798 1.935960 1.707949 1.835826 1.729466 1.928571 1.855507 1.989109 1.935152 1.408067 1.933106 1.747096 2.232325 1.934907 2.141606 1.892714 2.040708 2.153757 1.881335 2.050785 2.386275 2.466570 2.300104 2.255206 2.740280 2.913705 2.621583 2.550129 2.208083 2.603183 2.434506 2.529298 3.016260 2.560135 2.242019 2.517746 2.467262 2.316390 2.476443 2.305309 2.259072 2.344207 2.442908 2.431310 2.665987 2.815023 2.294183 2.306458 2.578705 2.967698 3.020038 2.586850 2.896793 2.931868 2.904362 2.930143 2.831434 3.075042 2.859122 2.929288 2.988110 3.013987 3.031715 3.036076 2.959108 2.934292 3.006393 2.679123 2.704904 2.747922 2.960332 2.604310 2.745903 2.697383 2.682299 2.737443 2.857827 3.062258 2.552299 3.049980 2.771310 2.784625 2.741027 3.902336 3.077483 3.127816 3.131916 3.084164 4.771140 5.314288 13.869015 13.880670 13.808975 29.585585 3.539229 57.406453 57.408052 57.394606 57.402997 57.411245 57.407718 57.397076 57.402291 57.403215 57.412725 57.383582 57.408173 57.402775 57.399029 57.388407 57.398179 57.399586 57.383392 57.390346 57.380113 105.856731 105.853809 105.839312 495.354143 1.392918466036D+03 PT10233.300S 2018-03-14T22:48:34.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Br S O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.010812 1.102870 -0.482841 -0.532792 -0.509755 0.208175 0.230645 0.182432 0.416431 -0.644942 -0.340233 -0.474099 -0.359124 -0.376718 -0.072308 -0.218239 -0.250285 -0.010271 -0.244367 -0.219401 0.486464 -0.369632 -0.367890 -0.813222 -0.620797 0.226598 0.256603 0.297290 0.245958 0.267030 0.261594 0.250724 0.242367 0.276221 0.273762 0.253173 0.252886 0.235142 0.248107 0.235355 0.224318 0.221961 0.00000 -9.97058 -9.97031 -9.94907 -9.94419 -9.94415 -9.93851 -9.93759 -9.93552 -9.93538 -9.93534 -9.92936 -9.92871 -9.92609 -9.92156 -9.91838 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0.22336 0.22777 0.23347 0.24315 0.24646 0.25185 0.25847 0.25949 0.26517 0.26716 0.28035 0.28778 0.29510 0.29659 0.30796 0.31387 0.31559 0.31972 0.32261 0.32769 0.33229 0.33323 0.34019 0.34466 0.34648 0.35091 0.35321 0.35791 0.36018 0.36605 0.37140 0.37410 0.37611 0.37657 0.38045 0.38323 0.38898 0.39380 0.39471 0.40033 0.40484 0.40666 0.40839 0.41760 0.42044 0.42896 0.43352 0.44065 0.44909 0.46508 0.47091 0.47287 0.48310 0.48807 0.49327 0.50164 0.50569 0.51230 0.52071 0.53210 0.56055 0.56807 0.58137 0.58699 0.59309 0.59875 0.60080 0.60657 0.61709 0.62028 0.63901 0.64804 0.65175 0.67741 0.68236 0.69265 0.70559 0.71384 0.71990 0.73706 0.74989 0.76936 0.77931 0.78570 0.79992 0.82291 0.82449 0.84404 0.85577 0.86608 0.87341 0.88209 0.88614 0.91224 0.93347 0.93853 0.95044 0.96729 0.97723 0.98184 0.98742 1.00849 1.01497 1.01885 1.02802 1.03895 1.05512 1.06523 1.06811 1.08402 1.13063 1.15198 1.15900 1.16023 1.18944 1.19942 1.21251 1.22450 1.24909 1.25226 1.29704 1.31674 1.32753 1.37100 1.40262 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21449 0.78551 0.93565 1.36799 1.35466 0.17755 0.53615 0.55132 0.00903 0.02723 0.02110 0.74113 1.22722 0.97944 1.00365 1.16568 0.59012 1.79775 1.79530 1.79618 0.20998 0.20873 0.20955 0.69815 0.68438 0.68320 0.56507 0.29410 0.40782 1.13268 0.85897 0.97370 0.92610 1.01429 1.25416 1.04644 0.25865 0.47377 0.43236 1.13289 0.85887 0.98487 1.01489 1.21354 0.82314 1.21123 0.48792 0.28470 0.48940 1.13289 0.85887 0.98448 1.01476 1.19715 1.13799 0.91259 0.48325 0.45302 0.33057 1.17443 0.81376 0.75723 0.44186 0.91271 0.88954 0.75846 -0.12789 -0.02902 0.15579 1.17433 0.81375 0.75007 0.49949 0.91665 0.89586 0.79977 -0.11111 -0.15093 0.16629 1.17443 0.81389 0.76741 0.38306 0.78514 0.92831 0.82414 -0.00377 0.03755 0.17632 1.17436 0.81379 0.75674 0.44959 0.91810 0.90023 0.78424 -0.13082 -0.23795 0.14678 1.17420 0.81413 0.72014 0.73404 0.94240 0.86645 0.89369 0.24700 0.11527 0.13345 1.17439 0.81398 0.75484 0.55304 0.94095 0.90046 0.77061 0.07799 0.13685 0.21863 1.17437 0.81399 0.75209 0.56752 0.92871 0.90833 0.78067 0.15008 0.14010 0.23106 1.17438 0.81393 0.75535 0.56197 0.92051 0.92171 0.76886 0.04879 0.16679 0.23554 1.17435 0.81393 0.75121 0.56330 0.91099 0.92021 0.79471 0.02892 0.19537 0.22129 1.17445 0.81391 0.75242 0.58775 0.77672 0.91634 0.88108 0.00563 0.02785 0.12725 1.17438 0.81405 0.75419 0.53110 0.93321 0.89763 0.78651 0.02392 0.09027 0.20839 1.17454 0.81397 0.74813 0.68523 0.76077 0.93214 0.82736 -0.02787 0.07286 0.24169 1.17452 0.81412 0.76339 0.44965 0.76094 0.90222 0.89403 0.20001 -0.01628 0.07918 1.17439 0.81404 0.75670 0.53879 0.89900 0.87468 0.83840 0.07159 0.06748 0.20197 1.17439 0.81405 0.75682 0.53760 0.88894 0.91179 0.81094 0.03618 0.18511 0.11607 1.17447 0.81405 0.76381 0.38629 0.87911 0.87210 0.80614 -0.06154 -0.11954 0.03382 1.17440 0.81406 0.75405 0.55040 0.88352 0.90054 0.82484 0.09185 0.20464 0.16221 1.17440 0.81406 0.75405 0.55026 0.88737 0.88400 0.83756 0.11660 0.11030 0.22857 1.17418 0.81434 0.72355 0.73368 0.87824 0.93098 0.92652 0.15257 0.23545 0.22728 1.17445 0.81430 0.75391 0.58841 0.77987 0.92027 0.91122 0.27314 0.13198 0.24263 0.51063 0.26734 0.50519 0.23757 0.50966 0.22794 0.51455 0.23985 0.51511 0.22398 0.51194 0.22458 0.51222 0.23461 0.51400 0.24553 0.50727 0.21218 0.50747 0.21135 0.51398 0.23998 0.51398 0.24010 0.50919 0.25923 0.50510 0.24954 0.50903 0.25914 0.51283 0.27464 0.51231 0.26777 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 Br S O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.019329 0.942547 -0.371114 -0.501454 -0.505557 0.253136 0.245840 0.113529 0.424948 -0.640769 -0.341749 -0.446933 -0.367820 -0.374273 -0.063393 -0.213647 -0.228821 -0.021777 -0.237046 -0.231885 0.451295 -0.360497 -0.357173 -0.796791 -0.590169 0.222030 0.257237 0.262402 0.245608 0.260908 0.263476 0.253174 0.240479 0.280549 0.281183 0.246042 0.245925 0.231581 0.245359 0.231833 0.212536 0.219923 0.00000 1.82953161e+00 -1.03169250e+00 1.05078017e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6502 -2.6223 2.6708 5.9694 -131.5041 -157.0432 -170.3736 -3.9463 8.1263 12.6693 21.4695 -4.0695 -17.4000 -3.9463 8.1263 12.6693 490.1689 -44.1493 38.1254 16.0327 -21.4549 36.1786 49.0109 -12.0968 25.5166 2.7209 -16174.7001 -2497.1604 -870.0106 -406.9391 486.4940 -338.4796 64.5167 247.8297 0.8341 -3150.7975 -3093.4326 -527.0954 186.4380 98.5044 -105.2166 0 -1407.889272 4.092E-9 1.966E-5 15.9620413,-3.0255905,-12.9364508,-2.9339969,6.041702,9.4193406 C01 [X(C20H17Br1O3S1)] 1.8295316 -1.0316925 1.0507802 @ -0.000020467 0.000006471 0.000002871 0.000066784 -0.000021798 0.000084576 0.000009799 0.000029995 -0.000030590 0.000004147 -0.000010054 -0.000000721 -0.000000358 -0.000017744 -0.000028361 -0.000028859 0.000005173 -0.000010500 0.000017640 -0.000003196 -0.000005827 0.000017016 0.000005892 0.000014325 -0.000003528 0.000019349 0.000016121 0.000021663 -0.000011293 -0.000015360 0.000015294 -0.000004935 -0.000004561 -0.000015817 -0.000002272 -0.000011793 0.000002080 -0.000002894 0.000004943 0.000002084 0.000008265 0.000002575 -0.000118588 0.000058386 -0.000047409 -0.000010330 -0.000002243 -0.000001005 0.000017121 0.000003364 -0.000000762 0.000002425 0.000018826 -0.000013876 0.000021929 -0.000036610 0.000009645 0.000044853 -0.000008883 0.000007147 0.000007472 -0.000017966 -0.000000960 -0.000011657 0.000005365 -0.000004163 -0.000018658 0.000009203 -0.000007254 0.000015211 -0.000007653 0.000009447 -0.000002799 -0.000033539 0.000005523 -0.000000887 -0.000001324 0.000008450 -0.000010337 -0.000000837 0.000012208 0.000004529 0.000000837 -0.000001873 0.000002903 0.000005247 0.000002599 -0.000005490 0.000003293 0.000003559 -0.000000091 0.000005341 -0.000000607 -0.000004149 0.000004601 0.000001471 -0.000002705 -0.000003716 0.000010846 -0.000004625 0.000000533 -0.000002476 -0.000003761 -0.000001014 -0.000003908 -0.000002118 -0.000007554 -0.000001521 0.000003949 -0.000000541 -0.000001392 -0.000002755 -0.000005863 -0.000004143 0.000001719 -0.000003853 -0.000005347 -0.000002263 0.000000580 -0.000002728 -0.000008342 0.000009144 -0.000007559 -0.000000034 0.000005918 0.000018388 400.1811999999997 AuxInfo=1/0/N:25,18,10,12,16,13,11,14,9,17,7,6,8,1,3;24,22,23,19,20,21,15,4,5,2/E:;(2,3)(4,5)(8,9)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:42BrS3O1O1O1C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;s2;s2;;s6;s3s6;s7;s6;s8;s9s11;s7;s9;s2;s13;s1s14s16;s10;s15;s15;;s19s21;s20s21;s21;s18;s10;s10;s11;s12;s13;s14;s16;s18;s19;s20;s22;s23;s24;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000272212 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C20H17BrO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 400.1811999999997 0 1 AuxInfo=1/0/N:25,18,10,12,16,13,11,14,9,17,7,6,8,1,3;24,22,23,19,20,21,15,4,5,2/E:;(2,3)(4,5)(8,9)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:42BrS3O1O1O1C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;s2;s2;;s6;s3s6;s7;s6;s8;s9s11;s7;s9;s2;s13;s1s14s16;s10;s15;s15;;s19s21;s20s21;s21;s18;s10;s10;s11;s12;s13;s14;s16;s18;s19;s20;s22;s23;s24;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22094.inp" -scrdir="/scratch/" chk=000272212-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000272212 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 79 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000136 0.000025 0.110285 0.026519 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.720458e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2132.4340672734 293 675 293 92 92 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 0 400.1811999999997 AuxInfo=1/0/N:25,18,10,12,16,13,11,14,9,17,7,6,8,1,3;24,22,23,19,20,21,15,4,5,2/E:;(2,3)(4,5)(8,9)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:42BrS3O1O1O1C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;s2;s2;;s6;s3s6;s7;s6;s8;s9s11;s7;s9;s2;s13;s1s14s16;s10;s15;s15;;s19s21;s20s21;s21;s18;s10;s10;s11;s12;s13;s14;s16;s18;s19;s20;s22;s23;s24;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.607995 0.000000 8.383306 2.078123 0.000000 9.804286 1.629366 3.036209 0.000000 9.484787 1.630761 3.027248 2.830872 0.000000 6.244479 3.859408 2.422174 4.735337 3.908920 0.000000 4.804721 5.091904 3.717961 5.714020 5.069017 1.439984 0.000000 7.024010 2.947678 1.375200 3.578124 3.546808 1.423816 2.458366 0.000000 4.257178 5.508180 4.211231 5.725253 5.734243 2.503174 1.452218 2.838881 0.000000 7.179233 4.053051 2.864987 5.323643 3.729886 1.522835 2.593229 2.546940 3.915987 0.000000 6.662396 3.625218 2.423195 3.605670 4.444059 2.499263 2.859398 1.441560 2.450535 3.884712 0.000000 5.398357 4.868534 3.688654 4.769358 5.444214 2.882472 2.499675 2.451792 1.438394 4.404312 1.385997 0.000000 4.233505 6.248098 4.934184 7.004929 5.955274 2.517932 1.437182 3.793458 2.476653 3.015006 4.295193 3.795501 0.000000 2.913890 6.884179 5.640922 7.000872 7.018647 3.807120 2.493772 4.269072 1.430222 5.086500 3.755356 2.490416 2.837777 0.000000 11.182575 1.872163 2.948897 2.862624 2.864442 5.120921 6.493138 4.233902 7.025315 4.973726 5.017947 6.365378 7.588906 8.444926 0.000000 2.925894 7.462317 6.173058 8.054643 7.175690 3.796927 2.474184 4.932045 2.853236 4.410866 5.131393 4.291625 1.396316 2.462969 8.890147 0.000000 1.961069 7.719434 6.450910 8.033480 7.625698 4.283516 2.843789 5.103515 2.442738 5.264878 4.893193 3.759514 2.432627 1.394157 9.251514 1.425609 0.000000 7.547960 5.155649 3.642455 6.474457 5.023232 2.541969 3.331114 3.476202 4.646193 1.523671 4.752174 5.216854 3.452281 5.693813 5.689561 4.752750 5.721421 0.000000 11.725232 2.819962 3.681928 4.102055 3.134999 5.522611 6.949132 4.945645 7.717401 4.975184 5.979581 7.271852 7.852869 9.129939 1.404137 9.216084 9.772085 5.530848 0.000000 11.923053 2.822617 3.651846 3.150644 4.115670 6.029602 7.342037 4.932491 7.681210 6.081896 5.434104 6.816088 8.545222 9.088323 1.404337 9.799424 10.023291 6.679380 2.475633 0.000000 13.675543 4.670445 5.319846 5.436841 5.436188 7.496925 8.914587 6.692724 9.530644 7.084870 7.499570 8.872512 9.917382 10.960466 2.798284 11.267842 11.725860 7.352090 2.467873 2.468226 0.000000 12.987609 4.130915 4.830498 5.237834 4.529171 6.749255 8.187945 6.156515 8.965245 6.128859 7.160902 8.485650 9.066434 10.386338 2.408071 10.444396 11.027730 6.443226 1.411547 2.836730 1.420652 0.000000 13.164007 4.132560 4.807513 4.540854 5.247441 7.164661 8.519562 6.145751 8.934201 7.045869 6.717545 8.103092 9.664752 10.349945 2.407913 10.956025 11.247920 7.440409 2.836234 1.411582 1.420736 2.445079 0.000000 15.082897 6.187283 6.752647 6.902448 6.902029 8.898651 10.317975 8.127352 10.958177 8.409769 8.931816 10.303295 11.280748 12.385138 4.315148 12.640534 13.132641 8.521529 3.856357 3.855988 1.517061 2.552927 2.552076 0.000000 7.821100 6.359204 4.976999 7.738259 6.016848 3.693322 4.189341 4.782031 5.567051 2.555969 6.023952 6.343745 3.845842 6.411777 6.814188 4.979863 6.156202 1.356351 6.457614 7.858723 8.270775 7.267219 8.521546 9.336216 0.000000 6.983302 4.628199 3.792321 5.878014 3.928627 2.173708 2.819613 3.359570 4.208266 1.105385 4.582890 4.911027 2.825208 5.199309 5.667157 4.145020 5.158025 2.164956 5.558869 6.876744 7.818795 6.747608 7.855721 9.141825 2.681218 0.000000 8.155336 3.230110 2.394126 4.672880 2.883259 2.135932 3.452674 2.597316 4.622125 1.105000 4.022970 4.827746 4.058621 5.900702 3.976153 5.447833 6.220213 2.146755 3.890391 5.165486 6.073315 5.072132 6.093222 7.415653 3.185988 1.775991 0.000000 7.570546 3.498286 2.624788 3.095785 4.627979 3.467725 3.952566 2.179139 3.457232 4.725069 1.094162 2.172991 5.388887 4.659490 4.743400 6.206391 5.882159 5.564320 5.886126 4.901991 7.135767 6.986158 6.190066 8.543504 6.884090 5.480334 4.665649 0.000000 5.441550 5.608031 4.579924 5.221905 6.280182 3.977937 3.487063 3.452142 2.190523 5.499706 2.160618 1.095615 4.664965 2.709529 7.100265 4.919016 4.097632 6.284822 8.114590 7.403305 9.583151 9.304237 8.698438 11.000759 7.398196 5.983532 5.899597 2.522627 0.000000 5.074020 6.356125 5.092400 7.328408 5.894689 2.754248 2.192277 4.164078 3.470822 2.649377 4.954478 4.684756 1.092864 3.930387 7.543499 2.148629 3.420533 2.889457 7.610131 8.599126 9.726069 8.770775 9.630862 11.037954 2.990152 2.245873 3.721532 6.026642 5.629894 0.000000 3.023178 7.413048 6.247704 7.303006 7.675817 4.685764 3.482951 4.901883 2.186157 6.054949 4.092845 2.712229 3.932100 1.094326 8.997629 3.456813 2.169608 6.681361 9.801367 9.520713 11.527738 11.051266 10.805961 12.955144 7.454575 6.220477 6.798346 4.818164 2.469433 5.024676 0.000000 3.016232 8.360699 7.096892 9.035789 7.946991 4.685295 3.467357 5.913284 3.946428 5.049796 6.203203 5.384817 2.169885 3.445685 9.744777 1.093333 2.188978 5.238085 9.962967 10.712564 12.059751 11.168004 11.833188 13.403953 5.187113 4.631847 6.112635 7.284227 5.992148 2.483529 4.350383 0.000000 7.898768 5.145523 3.382513 6.386670 5.347503 2.810024 3.664849 3.374017 4.772040 2.227385 4.557525 5.131450 4.037919 5.877464 5.483762 5.279656 6.071888 1.099918 5.432366 6.287832 6.962642 6.225891 6.975486 8.080391 2.128014 3.120730 2.611247 5.250327 6.146362 3.686726 6.774668 5.855104 0.000000 11.298669 2.931705 3.751585 4.410642 2.675488 5.161560 6.561744 4.846158 7.471112 4.403754 6.019937 7.211581 7.319652 8.844258 2.176735 8.689568 9.358305 5.034747 1.094486 3.459074 3.467408 2.194426 3.930470 4.745662 5.842122 4.821092 3.302263 6.108771 8.128346 6.976763 9.595162 9.362747 5.143434 0.000000 11.656443 2.936695 3.699079 2.708549 4.433536 6.076765 7.274380 4.822172 7.405007 6.394302 5.029765 6.381464 8.574246 8.768364 2.177147 9.746306 9.813700 7.069434 3.459138 1.094314 3.467499 3.930812 2.194257 4.744707 8.328237 7.213378 5.584669 4.319970 6.831940 8.765445 9.084916 10.718330 6.637579 4.349475 0.000000 13.535603 4.988603 5.612376 6.205431 5.118782 7.307818 8.741532 6.888189 9.640009 6.487202 7.998832 9.283014 9.489007 11.042472 3.403771 10.882200 11.578949 6.679438 2.168674 3.932577 2.180580 1.095847 3.439273 2.757321 7.324705 7.010696 5.445995 7.917098 10.155633 9.075967 11.772378 11.526725 6.539028 2.522180 5.026640 0.000000 13.835178 4.991140 5.577135 5.137474 6.219873 7.979858 9.287768 6.871045 9.588612 7.972404 7.283068 8.654070 10.486306 10.981536 3.403647 11.742434 11.949493 8.320051 3.932084 2.168578 2.180567 3.439206 1.095851 2.755742 9.426211 8.826978 7.065758 6.635802 9.151496 10.512216 11.360341 12.651563 7.768332 5.026302 2.521832 4.346478 0.000000 15.274945 6.679942 7.087407 7.587443 7.237520 9.067944 10.493244 8.443818 11.251195 8.416723 9.373630 10.717299 11.347506 12.669536 4.837901 12.724911 13.320636 8.381733 4.107175 4.618461 2.180118 2.714399 3.431046 1.103526 9.059663 9.112257 7.446138 9.093977 11.483687 11.007192 13.308805 13.422190 7.965645 4.828277 5.580702 2.506929 3.756606 0.000000 15.834065 6.645157 7.480105 7.248779 7.266624 9.641654 11.065712 8.849817 11.687495 9.153645 9.620739 11.000471 12.040025 13.117444 4.806924 13.401242 13.882834 9.377852 4.349263 4.338824 2.171290 3.083781 3.069170 1.107266 10.188780 9.820068 8.116104 9.191736 11.673629 11.799609 13.670787 14.169317 9.007021 5.195574 5.180115 3.197649 3.172527 1.780477 0.000000 15.373634 6.679809 7.066672 7.253302 7.585182 9.287749 10.673822 8.428560 11.222864 8.915658 9.121626 10.489258 11.691708 12.637214 4.837056 13.024209 13.443447 8.950728 4.613779 4.110645 2.179788 3.425728 2.719940 1.103628 9.811339 9.731249 7.977543 8.654204 11.122223 11.509364 13.150548 13.820861 8.390532 5.574872 4.833310 3.748683 2.518026 1.787835 1.780130 0.000000 7.745887 6.698872 5.552106 8.090802 6.095075 4.047990 4.405677 5.274003 5.838294 2.826361 6.513978 6.743449 3.811993 6.578735 7.280183 4.863718 6.163818 2.147881 6.853230 8.434606 8.840533 7.726947 9.142034 9.930453 1.097984 2.496244 3.472390 7.427555 7.801652 2.785639 7.659846 4.914530 3.117040 6.097941 8.924655 7.718998 10.100247 9.639560 10.714435 10.493010 0.000000 8.368513 7.189480 5.694649 8.571965 6.962955 4.580173 5.019066 5.572590 6.318562 3.552192 6.765943 7.078262 4.639075 7.098865 7.462366 5.646496 6.802439 2.143333 7.052056 8.414860 8.641272 7.703756 8.953101 9.584801 1.095529 3.773497 4.109786 7.586176 8.098147 3.826568 8.113952 5.769031 2.474503 6.511613 8.911674 7.695026 9.808299 9.223141 10.491707 9.996689 1.867277 0.000000 C20H17BrO3S 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 0 400.1811999999997 AuxInfo=1/0/N:25,18,10,12,16,13,11,14,9,17,7,6,8,1,3;24,22,23,19,20,21,15,4,5,2/E:;(2,3)(4,5)(8,9)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1;2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.3/rA:42BrS3O1O1O1C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHH/rB:;;s2;s2;;s6;s3s6;s7;s6;s8;s9s11;s7;s9;s2;s13;s1s14s16;s10;s15;s15;;s19s21;s20s21;s21;s18;s10;s10;s11;s12;s13;s14;s16;s18;s19;s20;s22;s23;s24;s24;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4552285 0.0570431 0.0532952 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= 17578 NPrTT= 88550 LenC2= 14439 LenP2D= 43881. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 293 RedAO= T EigKep= 3.21D-04 NBF= 293 NBsUse= 293 1.00D-06 EigRej= -1.00D+00 NBFU= 293 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= 275 275 276 276 276 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1407.14116634726 -1407.36050766139 -0.219341314126 -1406.42442253956 0.936085121824 -1407.26517998161 -0.840757442044 -1407.43166043530 -0.166480453692 -1407.73354272199 -0.301882286689 -1407.86865195342 -0.135109231436 -1407.86809955581 0.000552397612 -1407.85244515791 0.015654397899 -1407.88686034819 -0.034415190279 -1407.88923745279 -0.002377104600 -1407.88928229924 -0.000044846443 -1407.88929038503 -0.000008085788 -1407.88929137950 -0.000000994475 -1407.88929161034 -0.000000230842 -1407.88929162710 -0.000000016752 -1407.88929163015 -0.000000003053 -1407.88929163085 -0.000000000701 -1407.88929163095 -0.000000000096 -1407.88929163096 -0.000000000016 -1407.88929163 20 1.392918382332e+03 -7.556441638111e+03 2.623199896875e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 280177 IEndB= 280177 NGot= 939524096 MDV= 939346702 LenX= 939346702 LenY= 939260412 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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= 939523379 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 3.90D+03 5.36D+01. AX will form 129 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 8.28D+02 5.57D+00. 126 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 6.49D+00 3.82D-01. 126 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 7.27D-03 1.07D-02. 104 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 1.27D-06 1.33D-04. 17 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 8.95D-11 6.39D-07. 3 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 1.29D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 9.24D-14 Solved reduced A of dimension 631 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 357.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 642.869 -18.333 267.651 -0.386 25.074 163.254 1300.336 -169.687 660.030 87.412 67.185 403.313 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6380.200S 2018-03-14T23:15:22.000+01:00 -88.28835 -18.79423 -18.78397 -18.78387 -9.97338 -9.97058 -9.97031 -9.94907 -9.94419 -9.94416 -9.93851 -9.93758 -9.93552 -9.93538 -9.93534 -9.92936 -9.92871 -9.92609 -9.92156 -9.91838 -9.91383 -9.91372 -9.90921 -9.89728 -7.88060 -5.90101 -5.89883 -5.89671 -0.98039 -0.93447 -0.89149 -0.81824 -0.81683 -0.78015 -0.74275 -0.74080 -0.73865 -0.71008 -0.70386 -0.68233 -0.67356 -0.65982 -0.62250 -0.61393 -0.58349 -0.58211 -0.55549 -0.54626 -0.54203 -0.50366 -0.49170 -0.48108 -0.46597 -0.46332 -0.45056 -0.43869 -0.43279 -0.41861 -0.41396 -0.41132 -0.40875 -0.40590 -0.40223 -0.39672 -0.39548 -0.38984 -0.37426 -0.36917 -0.36534 -0.36369 -0.35185 -0.34977 -0.34291 -0.33877 -0.33089 -0.32924 -0.31956 -0.31173 -0.30881 -0.29538 -0.27651 -0.26467 -0.26361 -0.26060 -0.25720 -0.25387 -0.25119 -0.24744 -0.24014 -0.22793 -0.22635 -0.20365 -0.15231 -0.08626 -0.08374 -0.06896 -0.05347 -0.05183 -0.03861 -0.03240 -0.02036 -0.00039 0.00958 0.03326 0.04081 0.05448 0.05579 0.06668 0.07538 0.08927 0.09380 0.10044 0.11089 0.11316 0.11489 0.11734 0.12284 0.12958 0.13228 0.13399 0.13752 0.14627 0.15199 0.15895 0.16199 0.16345 0.16968 0.17420 0.17600 0.18139 0.18582 0.19958 0.20721 0.21345 0.22336 0.22777 0.23345 0.24315 0.24645 0.25186 0.25847 0.25949 0.26516 0.26715 0.28035 0.28778 0.29510 0.29659 0.30798 0.31386 0.31559 0.31972 0.32260 0.32769 0.33229 0.33323 0.34019 0.34465 0.34648 0.35090 0.35322 0.35791 0.36016 0.36605 0.37138 0.37410 0.37611 0.37657 0.38045 0.38323 0.38897 0.39381 0.39471 0.40032 0.40481 0.40665 0.40839 0.41758 0.42044 0.42896 0.43352 0.44065 0.44909 0.46508 0.47092 0.47288 0.48310 0.48807 0.49327 0.50164 0.50570 0.51229 0.52071 0.53210 0.56054 0.56807 0.58139 0.58699 0.59309 0.59875 0.60080 0.60657 0.61709 0.62029 0.63902 0.64804 0.65175 0.67742 0.68237 0.69266 0.70557 0.71386 0.71991 0.73707 0.74990 0.76936 0.77931 0.78569 0.79991 0.82290 0.82448 0.84402 0.85576 0.86608 0.87341 0.88209 0.88614 0.91224 0.93346 0.93852 0.95044 0.96729 0.97723 0.98184 0.98741 1.00848 1.01497 1.01885 1.02802 1.03895 1.05513 1.06523 1.06811 1.08402 1.13064 1.15197 1.15902 1.16024 1.18945 1.19941 1.21251 1.22451 1.24909 1.25227 1.29704 1.31674 1.32753 1.37100 1.40261 1.42779 1.43960 1.46095 1.50279 1.74904 5.07398 5.11703 5.13598 7.36075 7.58583 22.25428 22.26408 22.42778 22.44926 22.50003 22.54323 22.55285 22.56677 22.58619 22.59434 22.62848 22.64509 22.66659 22.67425 22.68337 22.69656 22.72882 22.75090 22.75421 22.78746 41.39762 41.42440 41.54890 191.59964 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 Br S O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.019337 0.942389 -0.371067 -0.501442 -0.505504 0.253149 0.245791 0.113457 0.425069 -0.640717 -0.341649 -0.446966 -0.367799 -0.374310 -0.063417 -0.213665 -0.228849 -0.021891 -0.236984 -0.231882 0.451287 -0.360536 -0.357158 -0.796781 -0.590156 0.222010 0.257224 0.262405 0.245625 0.260902 0.263488 0.253174 0.240527 0.280532 0.281186 0.246065 0.245923 0.231580 0.245359 0.231830 0.212544 0.219922 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Br S O O O C C C C C C C C C C C C C C C C C C C C 0.019337 0.942389 -0.371067 -0.501442 -0.505504 0.253149 0.245791 0.113457 0.425069 -0.161483 -0.079244 -0.201341 -0.106896 -0.110822 -0.063417 0.039509 -0.228849 0.218636 0.043548 0.049304 0.451287 -0.114471 -0.111235 -0.088012 -0.157690 0.00000 1.76730682e+00 1.06458819e+00 -1.12202419e+00 6.42868977e+02 -1.83328921e+01 2.67651475e+02 -3.86415173e-01 2.50735725e+01 1.63254317e+02 -20.4490 -2.3617 -0.6495 -0.0013 0.0004 0.0008 7.9818 14.1952 16.3573 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 -20.3771 12.8637 16.3452 25.7399 36.6465 40.5320 44.9577 58.2595 74.3748 94.8829 112.0896 127.0819 133.4335 151.9400 168.7825 180.2648 217.1071 230.5456 253.7080 280.2323 284.4022 292.2603 307.5861 343.2147 372.9274 377.4040 398.7180 406.6114 415.8010 420.1344 422.1360 484.6813 493.3891 506.3319 522.1919 557.6002 569.8551 575.7298 588.2975 620.9072 651.1271 675.8164 703.3718 720.7635 759.3077 778.2207 782.1846 811.5235 824.5561 825.8359 830.8395 845.7588 858.0914 869.1047 902.0852 917.0365 931.3481 939.3260 962.7171 966.5907 971.8578 978.7213 982.5803 990.8562 991.1563 1010.9744 1048.9098 1051.5199 1060.8366 1071.5954 1112.2522 1120.1338 1156.9860 1179.3889 1185.8001 1202.8664 1212.4060 1219.2237 1227.6107 1267.9118 1283.9582 1297.0910 1298.2619 1343.1505 1381.8465 1382.5278 1393.7027 1396.6682 1399.3265 1420.1771 1423.4107 1435.9619 1456.0981 1470.3074 1472.2704 1473.4890 1492.2794 1542.6724 1586.6364 1592.9103 1593.8679 1609.0139 1649.8868 2981.3055 3003.6030 3058.9903 3064.2943 3083.2886 3094.3576 3102.9385 3137.5548 3138.4331 3140.1631 3156.3275 3161.7765 3164.7272 3168.0760 3172.7638 3182.2413 3193.9922 1.0162 6.4443 6.9149 4.3600 3.8476 5.1029 7.0806 4.3870 8.3227 3.2543 4.6138 7.0218 9.4633 5.3660 6.0610 3.6555 8.1033 7.9365 7.5063 5.0156 4.8688 4.4713 4.1776 4.3964 7.6153 3.5272 3.2131 2.8652 5.7565 3.1588 5.7751 4.1368 4.4136 3.3908 5.6451 2.6728 3.5391 2.9692 5.9264 6.9606 3.3843 4.0691 3.3303 3.8617 5.6530 4.8915 2.2333 6.8754 1.4862 1.6448 1.8005 1.2456 2.2694 4.6497 1.5810 2.0024 15.4048 1.3613 1.2958 1.3678 2.3175 1.3726 1.3867 2.0356 2.5210 1.2215 1.6008 2.4465 2.9031 2.4953 1.9411 1.2830 1.2651 1.6675 1.1348 2.0622 2.0023 3.0353 1.6799 1.5514 1.2269 1.3571 1.2626 2.4816 4.6631 3.9626 3.0853 4.6661 1.2191 2.2213 1.9016 2.3308 1.1611 1.1029 2.0766 1.1281 3.5001 7.2584 6.6090 6.6302 6.2353 6.7009 4.6022 1.0392 1.0591 1.0997 1.0946 1.0603 1.1002 1.0946 1.0892 1.0892 1.0894 1.0926 1.0877 1.0956 1.0967 1.0968 1.0970 1.1139 0.0002 0.0006 0.0011 0.0017 0.0030 0.0049 0.0084 0.0088 0.0271 0.0173 0.0342 0.0668 0.0993 0.0730 0.1017 0.0700 0.2250 0.2485 0.2847 0.2321 0.2320 0.2250 0.2329 0.3051 0.6240 0.2960 0.3010 0.2791 0.5864 0.3285 0.6063 0.5726 0.6330 0.5122 0.9069 0.4896 0.6771 0.5799 1.2085 1.5811 0.8454 1.0950 0.9708 1.1820 1.9203 1.7454 0.8050 2.6678 0.5953 0.6609 0.7323 0.5250 0.9845 2.0693 0.7580 0.9922 7.8728 0.7077 0.7076 0.7529 1.2896 0.7747 0.7888 1.1775 1.4592 0.7356 1.0376 1.5938 1.9249 1.6882 1.4148 0.9485 0.9977 1.3666 0.9402 1.7580 1.7341 2.6583 1.4916 1.4694 1.1916 1.3452 1.2538 2.6378 5.2462 4.4625 3.5309 5.3628 1.4065 2.6396 2.2700 2.8316 1.4504 1.4047 2.6520 1.4431 4.5924 10.1775 9.8027 9.9119 9.3328 10.2213 7.3811 5.4419 5.6293 6.0630 6.0555 5.9388 6.2066 6.2097 6.3175 6.3212 6.3292 6.4133 6.4063 6.4651 6.4854 6.5051 6.5452 6.6949 0.6084 0.9666 0.9439 0.1598 0.1013 0.3210 0.3358 0.0736 8.3905 4.4820 0.0389 1.8228 4.4752 16.4997 1.5491 7.4000 42.8226 8.3444 37.5115 5.7315 4.6598 0.3048 5.1406 14.4590 17.0243 2.0239 21.3844 0.2035 6.4323 22.5648 124.6545 4.7206 3.3158 79.9174 3.0848 8.0202 16.0042 1.4798 64.6317 0.2533 4.7532 11.1119 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