Gaussian 09 GINC-KIMIK2072 CBGUSER 000287108 EM64L-G09RevD.01 15-Apr-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 291.2361031999998 0 1 AuxInfo=1/0/N:20,9,15,16,18,10,11,14,17,21,12,19,7,13,8,2,6,5,3,4,1/E:(3,4)(6,7)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,17.1,19.1,20.1/rA:34SFO1O1NN1C3C3CC3C3C3C3C3C3C3C3C3C3CC2HHHHHHHHHHHHH/rB:;s1;s1;s1;;s1;s5;s5;s7;s7;;s2s8;s8;s10s12;s11s12;s13;s14;s17s18;s12;s6s19;s9;s9;s9;s10;s11;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7458.inp" -scrdir="/scratch/" chk=000287108.chk nprocshared=4 mem=3GB #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 000287108 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 32 19 16 16 14 14 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 31.9720718 18.9984033 15.9949146 15.9949146 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 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 0 1 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 14 14 15 16 17 17 18 18 19 20 20 20 3 4 5 7 13 8 9 21 10 11 13 14 22 23 24 15 25 16 26 15 16 20 17 18 27 28 29 19 30 19 31 21 32 33 34 1.4457 1.4412 1.7438 1.723 1.3317 1.4136 1.4838 1.1566 1.3997 1.4002 1.4218 1.4098 1.1077 1.1038 1.1033 1.3946 1.0959 1.3937 1.097 1.4062 1.407 1.4909 1.3894 1.3949 1.0897 1.0888 1.0887 1.4074 1.0928 1.4033 1.0916 1.4312 1.0991 1.0993 1.1025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 1 1 8 1 1 10 5 5 13 5 5 5 22 22 23 7 7 15 7 7 16 15 15 16 2 2 8 8 8 18 10 10 12 11 11 12 13 13 19 14 14 19 17 17 18 12 12 12 32 32 33 1 1 1 1 1 1 5 5 5 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 4 5 7 5 7 7 8 9 9 10 11 11 13 14 14 22 23 24 23 24 24 15 25 25 16 26 26 16 20 20 8 17 17 18 27 27 12 28 28 12 29 29 19 30 30 19 31 31 18 21 21 32 33 34 33 34 34 121.6816 106.4715 108.7855 106.5851 109.8432 101.5223 123.9551 116.5675 117.9035 120.0942 120.0815 119.8091 121.8799 120.7956 117.3137 110.5521 110.2022 112.3292 109.2503 106.3526 108.0251 120.2255 120.1435 119.6289 120.2719 119.9259 119.7997 119.4987 120.2332 120.2618 118.944 118.3567 122.6987 120.799 119.6954 119.497 120.1118 119.8451 120.0414 120.0778 119.9052 120.0148 118.3889 120.9344 120.6739 120.4158 119.7096 119.8734 120.357 119.6925 119.9503 112.7219 112.6214 110.5886 106.9241 106.8228 106.7985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A58 A59 6 6 21 21 19 19 31 31 -1 -2 179.8423 estimate D2E/DX2|estimate D2E/DX2 179.988 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 3 3 4 4 7 7 3 3 4 4 5 5 1 1 9 9 1 1 1 8 8 8 1 1 11 11 1 1 10 10 5 5 14 14 5 5 13 13 7 7 25 25 7 7 26 26 16 16 20 20 15 15 20 20 15 15 15 16 16 16 2 2 8 8 8 8 27 27 13 13 30 30 14 14 31 31 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 20 20 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 8 9 8 9 8 9 10 11 10 11 10 11 13 14 13 14 22 23 24 22 23 24 15 25 15 25 16 26 16 26 2 17 2 17 18 27 18 27 12 28 12 28 12 29 12 29 10 28 10 28 11 29 11 29 32 33 34 32 33 34 19 30 19 30 19 31 19 31 18 21 18 21 17 21 17 21 117.5026 -47.8548 -13.7599 -179.1173 -128.7322 65.9103 -168.4124 10.1658 -32.9724 145.6058 79.5637 -101.8581 -28.2741 150.4938 136.9024 -44.3296 36.867 -84.0068 155.4903 -129.4077 109.7185 -10.7844 179.4005 -0.0721 0.8185 -178.6541 -179.3914 0.0357 -0.8092 178.6179 -3.4686 176.8152 177.7225 -1.9937 -177.7553 1.1703 1.0672 179.9928 -0.3433 -179.8758 179.132 -0.4005 0.3242 179.7937 -179.1036 0.366 -0.1428 179.3888 -179.237 0.2946 0.1523 -179.3166 179.2463 -0.2227 -152.1703 -31.0794 88.3262 28.7424 149.8333 -90.7611 -178.1032 1.2874 1.6146 -178.9948 0.1629 179.7588 -178.7649 0.831 -0.2941 179.5533 -179.6863 0.1611 -0.5755 179.5775 179.8293 -0.0178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 204 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 34 34 34 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= 12246 NPrTT= 62607 LenC2= 10477 LenP2D= 33116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.85D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00296 0.00521 0.00837 0.00956 0.01242 0.01557 0.01681 0.01820 0.01866 0.02000 0.02021 0.02030 0.02062 0.02074 0.02082 0.02087 0.02106 0.02113 0.02114 0.02131 0.02133 0.02139 0.02345 0.03626 0.06239 0.06717 0.07150 0.07333 0.07688 0.08136 0.09499 0.10516 0.10973 0.13074 0.15046 0.15867 0.15947 0.15992 0.15999 0.16000 0.16001 0.16004 0.16007 0.16021 0.16061 0.16130 0.16275 0.16762 0.18800 0.21030 0.21996 0.22357 0.22844 0.23425 0.23631 0.23732 0.24662 0.24954 0.25015 0.25137 0.26416 0.27699 0.30065 0.32915 0.33124 0.33343 0.33408 0.33482 0.33767 0.33793 0.34015 0.34125 0.34147 0.34512 0.34656 0.34919 0.34956 0.34977 0.40733 0.40970 0.41299 0.41397 0.41843 0.43879 0.44509 0.44947 0.45102 0.45655 0.45882 0.46593 0.47476 0.50764 0.55267 0.63662 0.95903 1.32998 RFO step: Lambda=-1.09825035D-06. 1 2 3 0.00177722 0.00000318 0.00000000 0.00000132 0.00000044 0.00000044 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 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 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 3.06557 3.06543 3.82370 3.57431 2.62947 2.66559 2.79362 2.26085 2.65642 2.65408 2.70218 2.69809 2.08464 2.10022 2.08724 2.66783 2.06854 2.66910 2.06929 2.68626 2.68464 2.86667 2.64238 2.65303 2.06829 2.07111 2.07092 2.68693 2.06578 2.69061 2.06720 2.71707 2.08504 2.08613 2.09217 2.16500 1.82953 1.87811 1.85401 1.87071 1.84342 1.93941 1.87511 2.08725 2.06314 2.06531 2.15460 2.06922 2.17424 2.03865 1.88098 2.01833 1.87972 1.90123 1.88130 1.89795 2.05317 2.10602 2.12352 2.05456 2.10162 2.12661 2.07221 2.10369 2.10689 2.08094 2.05793 2.14292 2.12040 2.08026 2.08250 2.11647 2.08045 2.08623 2.11535 2.08144 2.08637 2.07828 2.08805 2.11661 2.09614 2.10138 2.08562 2.08934 2.09693 2.09684 1.94982 1.94821 1.93083 1.88847 1.87288 1.87010 3.13312 3.13770 2.84889 -1.12096 0.53008 2.84341 -1.45317 0.86016 -2.83681 0.28721 -0.47231 2.65172 1.49930 -1.65986 -1.30439 1.88866 2.77850 -0.31162 0.92551 -1.20600 2.95090 -3.12745 1.02422 -1.10207 3.12776 0.01849 0.00470 -3.10457 -3.12535 -0.01320 -0.00231 3.10984 -0.04391 -3.12749 3.05021 -0.03337 3.10474 -0.02898 0.01379 -3.11993 -0.00356 -3.13521 3.10537 -0.02628 -0.00129 3.13232 -3.11300 0.02061 0.00022 3.13184 -3.11114 0.02048 0.00228 -3.13130 3.11358 -0.02000 -2.73033 -0.61320 1.46755 0.44210 2.55923 -1.64320 -3.06262 0.05521 0.02168 3.13950 0.01651 -3.13499 -3.13296 -0.00128 0.01013 3.13870 -3.10729 0.02128 -0.02887 3.12574 3.12254 -0.00603 -0.00004 0.00053 0.00033 -0.00003 0.00009 0.00021 0.00023 0.00002 0.00000 0.00001 -0.00003 0.00003 -0.00002 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00005 -0.00002 -0.00002 0.00000 0.00000 -0.00004 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00001 0.00002 -0.00004 -0.00001 0.00001 0.00006 -0.00004 -0.00003 0.00003 0.00000 -0.00002 0.00004 -0.00001 -0.00003 -0.00003 -0.00003 0.00003 0.00003 0.00004 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00006 0.00012 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00003 0.00005 0.00005 0.00002 0.00001 0.00001 0.00001 0.00003 0.00001 -0.00003 -0.00005 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00053 0.00452 -0.00014 0.00027 0.00052 0.00113 0.00018 0.00002 -0.00003 -0.00024 0.00008 -0.00002 -0.00017 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00006 0.00023 -0.00017 -0.00002 0.00003 0.00003 -0.00028 0.00003 0.00038 -0.00003 -0.00003 -0.00001 -0.00002 -0.00001 -0.00016 -0.00034 0.00017 0.00021 -0.00007 0.00026 -0.00086 -0.00037 -0.00045 -0.00015 0.00006 0.00009 -0.00079 0.00073 0.00008 -0.00009 -0.00021 -0.00058 0.00021 0.00018 0.00051 -0.00007 -0.00001 0.00008 -0.00011 0.00015 -0.00006 -0.00010 0.00007 0.00003 0.00010 -0.00013 0.00006 -0.00017 0.00019 -0.00002 0.00008 -0.00010 0.00002 0.00011 -0.00010 -0.00001 -0.00005 -0.00020 0.00026 0.00013 -0.00002 -0.00012 -0.00009 -0.00003 0.00011 -0.00014 -0.00012 0.00002 0.00015 0.00006 0.00006 0.00002 0.00226 -0.00102 -0.00258 -0.00074 -0.00230 -0.00086 -0.00242 0.00042 0.00076 0.00029 0.00063 0.00062 0.00095 -0.00008 -0.00049 0.00171 0.00129 -0.00007 -0.00013 -0.00020 -0.00202 -0.00208 -0.00216 0.00013 0.00033 -0.00023 -0.00002 -0.00008 -0.00056 0.00028 -0.00021 -0.00034 -0.00097 0.00007 -0.00056 0.00063 0.00082 0.00025 0.00044 0.00014 0.00026 -0.00007 0.00005 -0.00024 -0.00038 0.00025 0.00011 -0.00010 -0.00023 -0.00010 -0.00023 0.00016 0.00030 0.00015 0.00030 -0.00005 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 -0.00025 -0.00010 0.00039 0.00053 0.00022 -0.00042 0.00003 -0.00061 0.00010 0.00039 -0.00004 0.00024 -0.00040 -0.00068 0.00023 -0.00005 0.00007 0.00054 0.00186 0.00002 -0.00002 -0.00021 -0.00016 -0.00006 0.00000 0.00004 0.00012 0.00008 -0.00007 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00006 0.00002 -0.00001 -0.00001 -0.00001 0.00009 -0.00003 -0.00012 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00006 0.00038 0.00000 -0.00007 -0.00036 0.00002 -0.00025 -0.00023 -0.00019 -0.00003 0.00006 -0.00003 0.00014 -0.00003 -0.00006 -0.00038 0.00014 0.00005 0.00008 0.00013 -0.00003 0.00004 -0.00012 0.00009 0.00002 0.00004 -0.00005 0.00005 0.00000 -0.00005 -0.00004 -0.00003 0.00004 0.00004 -0.00010 0.00006 -0.00004 0.00005 -0.00001 -0.00003 0.00001 0.00002 -0.00004 0.00001 0.00003 -0.00003 0.00009 -0.00005 0.00009 0.00001 -0.00010 0.00002 0.00004 -0.00001 -0.00005 -0.00002 0.00002 0.00028 -0.00017 0.00001 -0.00062 -0.00026 -0.00089 0.00017 -0.00046 0.00181 0.00168 0.00160 0.00147 0.00137 0.00124 0.00080 -0.00039 0.00155 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2.79458 2.26097 2.65645 2.65409 2.70206 2.69825 2.08455 2.10004 2.08725 2.66782 2.06852 2.66912 2.06927 2.68626 2.68464 2.86672 2.64254 2.65288 2.06826 2.07113 2.07094 2.68674 2.06578 2.69087 2.06720 2.71705 2.08503 2.08610 2.09215 2.16491 1.82957 1.87828 1.85414 1.87027 1.84370 1.93829 1.87451 2.08661 2.06295 2.06543 2.15466 2.06857 2.17493 2.03868 1.88052 2.01826 1.87919 1.90151 1.88161 1.89844 2.05314 2.10589 2.12369 2.05447 2.10182 2.12650 2.07216 2.10377 2.10686 2.08100 2.05777 2.14302 2.12027 2.08035 2.08254 2.11650 2.08039 2.08625 2.11543 2.08135 2.08638 2.07818 2.08786 2.11690 2.09624 2.10145 2.08545 2.08934 2.09691 2.09686 1.94970 1.94813 1.93083 1.88857 1.87292 1.87017 3.13342 3.13979 2.84788 -1.12417 0.52908 2.84022 -1.45386 0.85728 -2.83459 0.28965 -0.47041 2.65382 1.50129 -1.65766 -1.30367 1.88778 2.78176 -0.30998 0.92631 -1.20517 2.95155 -3.12935 1.02236 -1.10411 3.12801 0.01861 0.00472 -3.10468 -3.12558 -0.01374 -0.00232 3.10952 -0.04506 -3.12863 3.05057 -0.03301 3.10613 -0.02790 0.01362 -3.12042 -0.00354 -3.13519 3.10552 -0.02614 -0.00135 3.13233 -3.11274 0.02094 0.00013 3.13175 -3.11126 0.02036 0.00239 -3.13127 3.11373 -0.01993 -2.72964 -0.61252 1.46827 0.44276 2.55987 -1.64252 -3.06297 0.05513 0.02134 3.13944 0.01649 -3.13508 -3.13267 -0.00106 0.01025 3.13899 -3.10744 0.02129 -0.02882 3.12563 3.12266 -0.00607 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000532 0.000058 0.009406 0.001777 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.496580e-06 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 1 1 1 1 2 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 14 14 15 16 17 17 18 18 19 20 20 20 3 4 5 7 13 8 9 21 10 11 13 14 22 23 24 15 25 16 26 15 16 20 17 18 27 28 29 19 30 19 31 21 32 33 34 1.6222 1.6222 2.0234 1.8914 1.3915 1.4106 1.4783 1.1964 1.4057 1.4045 1.4299 1.4278 1.1031 1.1114 1.1045 1.4118 1.0946 1.4124 1.095 1.4215 1.4207 1.517 1.3983 1.4039 1.0945 1.096 1.0959 1.4219 1.0932 1.4238 1.0939 1.4378 1.1034 1.1039 1.1071 -DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 1 1 8 1 1 10 5 5 13 5 5 5 22 22 23 7 7 15 7 7 16 15 15 16 2 2 8 8 8 18 10 10 12 11 11 12 13 13 19 14 14 19 17 17 18 12 12 12 32 32 33 1 1 1 1 1 1 5 5 5 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 4 5 7 5 7 7 8 9 9 10 11 11 13 14 14 22 23 24 23 24 24 15 25 25 16 26 26 16 20 20 8 17 17 18 27 27 12 28 28 12 29 29 19 30 30 19 31 31 18 21 21 32 33 34 33 34 34 124.0456 104.8245 107.6078 106.2267 107.1835 105.6199 111.1198 107.4359 119.5904 118.2089 118.3333 123.4496 118.5578 124.5747 116.806 107.7725 115.6417 107.7001 108.9323 107.7908 108.7446 117.6381 120.6662 121.6689 117.7179 120.4141 121.8457 118.7287 120.5327 120.7156 119.2289 117.9109 122.7801 121.4899 119.1902 119.3183 121.2646 119.2007 119.5322 121.2006 119.2576 119.5403 119.0766 119.6365 121.2725 120.1 120.4003 119.4973 119.7106 120.145 120.1402 111.7165 111.6245 110.6284 108.2012 107.3081 107.1486 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A58 6 21 19 31 -1 179.5147 -DE/DX|=|0.0001 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 3 3 4 4 7 7 3 3 4 4 5 5 1 1 9 9 1 1 1 8 8 8 1 1 11 11 1 1 10 10 5 5 14 14 5 5 13 13 7 7 25 25 7 7 26 26 16 16 20 20 15 15 20 20 15 15 15 16 16 16 2 2 8 8 8 8 27 27 13 13 30 30 14 14 31 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 20 20 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 8 9 8 9 8 9 10 11 10 11 10 11 13 14 13 14 22 23 24 22 23 24 15 25 15 25 16 26 16 26 2 17 2 17 18 27 18 27 12 28 12 28 12 29 12 29 10 28 10 28 11 29 11 29 32 33 34 32 33 34 19 30 19 30 19 31 19 31 18 21 18 21 17 21 17 163.2292 -64.2265 30.3711 162.9154 -83.2606 49.2837 -162.5375 16.4562 -27.0615 151.9322 85.9035 -95.1029 -74.7362 108.2125 159.1966 -17.8548 53.0278 -69.0988 169.074 -179.1899 58.6835 -63.1438 179.2075 1.0594 0.2691 -177.879 -179.0694 -0.7562 -0.1323 178.1809 -2.5161 -179.1919 174.7639 -1.9119 177.8886 -1.6603 0.7903 -178.7586 -0.2039 -179.6343 177.9245 -1.5059 -0.074 179.4686 -178.3616 1.181 0.0126 179.4412 -178.255 1.1736 0.1309 -179.4105 178.3952 -1.1461 -156.4366 -35.1337 84.0842 25.3305 146.6333 -94.1487 -175.475 3.163 1.2422 179.8802 0.9461 -179.6217 -179.5056 -0.0733 0.5804 179.8345 -178.0346 1.2195 -1.654 179.0918 178.9086 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 291.2361031999998 AuxInfo=1/0/N:20,9,15,16,18,10,11,14,17,21,12,19,7,13,8,2,6,5,3,4,1/E:(3,4)(6,7)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,17.1,19.1,20.1/rA:34SFO1O1NN1C3C3CC3C3C3C3C3C3C3C3C3C3CC2HHHHHHHHHHHHH/rB:;s1;s1;s1;;s1;s5;s5;s7;s7;;s2s8;s8;s10s12;s11s12;s13;s14;s17s18;s12;s6s19;s9;s9;s9;s10;s11;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.824166 0.000000 1.445655 3.310760 0.000000 1.441228 2.260260 2.521027 0.000000 1.743839 2.813969 2.561345 2.559860 0.000000 7.920552 5.828111 8.780413 7.342006 6.827706 0.000000 1.722992 4.444811 2.581252 2.594549 2.685148 9.001945 0.000000 2.791617 2.372224 3.668961 2.967887 1.413635 5.414864 3.870774 0.000000 2.749015 4.078850 3.025158 3.909059 1.483780 7.656046 3.217751 2.482576 0.000000 2.710454 4.985031 3.865443 3.006924 3.365584 8.872266 1.399736 4.228062 4.057737 0.000000 2.710674 5.532510 2.903599 3.808958 3.595670 10.238648 1.400203 4.941016 3.608092 2.422483 0.000000 4.527595 7.186218 5.175466 5.192185 5.177286 11.125281 2.804676 6.286828 5.270385 2.426872 2.426384 0.000000 3.213142 1.331709 3.970473 2.840768 2.478450 4.824123 4.612208 1.421756 3.696250 4.959153 5.769807 7.202778 0.000000 4.034425 3.633962 4.946884 4.233674 2.454930 4.840471 4.774491 1.409824 2.986975 4.890731 5.790151 6.806459 2.418368 0.000000 4.007766 6.379239 4.995738 4.369864 4.588536 9.995112 2.422689 5.482124 5.011316 1.394573 2.797899 1.406152 6.307884 5.965002 0.000000 4.007470 6.816353 4.292057 4.957281 4.760022 11.228826 2.422872 6.050313 4.653295 2.798655 1.393666 1.406974 6.964682 6.724118 2.430062 0.000000 4.568812 2.337011 5.342462 4.003816 3.759140 3.506183 5.890062 2.467033 4.871777 6.055416 7.100667 8.366579 1.389432 2.820818 7.361449 8.244799 0.000000 5.179541 4.108652 6.102746 5.092794 3.731961 3.504843 6.019237 2.438656 4.340953 6.002567 7.117654 8.030369 2.777277 1.394859 7.073286 8.043744 2.438526 0.000000 5.398439 3.612337 6.270631 5.000919 4.240240 2.587760 6.493878 2.827178 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5.406883 5.393851 5.601948 9.575468 2.801767 5.945076 5.312779 2.469170 2.468227 0.000000 3.444190 1.391457 4.655293 3.042042 2.441899 4.898964 4.631742 1.429933 3.771510 4.716148 5.826784 6.996127 0.000000 3.877304 3.709558 5.208444 4.133083 2.512767 4.907035 4.119078 1.427768 2.977381 3.979970 5.104031 5.763743 2.434060 0.000000 4.152266 6.721673 5.231036 4.502282 5.038339 8.314694 2.410454 5.105562 5.079202 1.411757 2.835866 1.421510 6.003093 4.894626 0.000000 4.153813 7.363233 4.488091 5.196253 5.116302 10.111773 2.410986 5.782710 4.652226 2.837321 1.412427 1.420651 6.901401 5.837320 2.445466 0.000000 4.680569 2.390161 5.995816 4.009417 3.743917 3.570356 5.640656 2.482940 4.954445 5.422146 6.910554 7.733392 1.398286 2.832886 6.594216 7.851495 0.000000 5.016406 4.195933 6.443636 4.904834 3.785774 3.564768 5.232719 2.470543 4.367793 4.800624 6.315482 6.639407 2.807129 1.403921 5.605988 6.935140 2.460820 0.000000 5.350329 3.689652 6.782620 4.850204 4.272541 2.634178 5.899123 2.863876 5.198798 5.455825 7.124682 7.570986 2.430905 2.450139 6.411492 7.866453 1.421860 1.423808 0.000000 6.209555 9.104134 6.871281 6.854608 7.056330 10.537871 4.318441 7.331906 6.663865 3.856219 3.857297 1.516975 8.396733 6.985636 2.552044 2.553626 9.036256 7.741145 8.733383 0.000000 6.713458 4.867454 8.174642 6.058828 5.710231 1.196392 7.176025 4.301659 6.606537 6.568719 8.423658 8.626308 3.748354 3.763389 7.397959 9.068629 2.478369 2.479994 1.437813 9.674893 0.000000 2.872926 4.669153 2.743334 4.376526 2.097121 8.808902 3.403615 3.390120 1.103143 4.535884 3.392721 5.463056 4.518307 4.048326 5.439519 4.544674 5.805678 5.440529 6.196093 6.815606 7.620931 0.000000 3.151585 4.939294 3.794267 4.432777 2.200588 7.808528 2.922364 2.878215 1.111387 3.604830 3.113925 4.454672 4.281233 2.904630 4.305435 3.911670 5.316189 4.270329 5.313628 5.720495 6.663894 1.802130 0.000000 3.831602 4.462598 4.214316 4.994764 2.097206 7.700270 4.364699 2.783713 1.104521 5.114621 4.652845 6.241872 3.974894 3.078329 6.002184 5.621427 5.042734 4.351350 5.201075 7.521212 6.552783 1.783665 1.801137 0.000000 2.948751 4.774401 4.436463 2.684067 3.797349 6.681343 2.178039 3.549315 4.449950 1.094623 3.458687 3.468157 4.091820 3.641791 2.194060 3.931396 4.616176 4.230379 4.673000 4.744090 5.708363 4.982132 4.062007 5.333868 0.000000 2.946026 6.226592 2.609648 4.375020 3.967745 10.167740 2.174576 5.060884 3.510409 3.457520 1.095019 3.468931 6.103856 5.580995 3.930386 2.196845 7.314022 6.886232 7.658838 4.748379 9.020716 2.975626 3.265707 4.523780 4.347607 0.000000 4.092118 4.604492 5.301517 4.673261 2.769870 5.718830 3.949590 2.181905 2.671504 3.868101 4.695342 5.227163 3.431276 1.094493 4.558074 5.272987 3.927351 2.161878 3.438346 6.362519 4.639491 3.747663 2.259759 2.761669 3.808797 5.186668 0.000000 5.009060 7.239728 6.208664 5.099645 5.795480 8.068678 3.406066 5.631176 5.925663 2.168863 3.931827 2.181224 6.416972 5.244690 1.095983 3.439615 6.795033 5.702886 6.459983 2.755210 7.267675 6.396709 5.128995 6.778608 2.521390 5.026255 4.964990 0.000000 5.010941 8.274686 5.070239 6.161565 5.915423 11.133901 3.406447 6.694303 5.265609 3.933172 2.169999 2.180457 7.859986 6.744611 3.439713 1.095883 8.857381 7.883710 8.868832 2.758278 10.085555 5.003511 4.533805 6.171067 5.027129 2.526001 6.094693 4.346909 0.000000 5.363433 2.605900 6.593959 4.465531 4.600943 3.580718 6.467023 3.463134 5.895357 6.243861 7.770205 8.627935 2.159150 3.925773 7.444677 8.751147 1.093161 3.460455 2.197821 9.938069 2.729036 6.670860 6.333790 5.976385 5.365502 8.142576 5.020223 7.605374 9.769777 0.000000 5.892068 5.289184 7.323714 5.846636 4.680631 3.536373 5.839964 3.460874 5.029656 5.270284 6.829384 6.831356 3.900955 2.173007 5.837928 7.263249 3.449119 1.093915 2.181209 7.766656 2.700150 6.125626 4.748707 4.945113 4.768566 7.471292 2.493438 5.796921 8.173037 4.364433 0.000000 6.706956 9.697068 7.187937 7.547548 7.442548 11.294031 4.843537 7.842814 6.844636 4.629657 4.101717 2.181110 9.006536 7.486685 3.443756 2.703031 9.722798 8.330687 9.412439 1.103356 10.402741 6.899549 5.875142 7.644976 5.596468 4.821642 6.749823 3.776222 2.483949 10.667112 8.328536 0.000000 6.706365 9.333095 7.554313 7.230938 7.363584 10.110908 4.842740 7.444231 7.003391 4.125118 4.606911 2.180403 8.490435 6.905258 2.738295 3.414374 8.977779 7.492195 8.513986 1.103931 9.331613 7.309838 6.001287 7.780192 4.855309 5.566720 6.270980 2.552360 3.729896 9.888634 7.377265 1.788008 0.000000 6.658296 9.621778 7.256994 7.165117 7.744854 11.152091 4.806201 8.036006 7.472327 4.313070 4.366967 2.170330 9.000215 7.790692 3.037087 3.111157 9.631128 8.514267 9.402761 1.107128 10.314544 7.559838 6.597959 8.392498 5.138707 5.221813 7.259463 3.116579 3.244138 10.468470 8.586205 1.780443 1.779081 0.000000 0.4274769 0.1793044 0.1446455 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= 233 233 233 233 233 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12246 NPrTT= 62607 LenC2= 10603 LenP2D= 33404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.46D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 237 237 237 237 237 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1335.09816685219 -1334.95167700049 0.146489851699 -1335.49055683377 -0.538879833281 -1335.51859533779 -0.028038504015 -1335.69619241080 -0.177597073010 -1335.70678201798 -0.010589607185 -1335.70815022367 -0.001368205690 -1335.70853079365 -0.000380569982 -1335.70857822756 -0.000047433904 -1335.70858382407 -0.000005596517 -1335.70865574219 -0.000071918114 -1335.70865838525 -0.000002643063 -1335.70865649543 0.000001889825 -1335.70865895761 -0.000002462189 -1335.70865900082 -0.000000043202 -1335.70865900232 -0.000000001508 -1335.70865900262 -0.000000000298 -1335.70865900269 -0.000000000066 -1335.70865900273 -0.000000000043 -1335.70865900 19 1.332302017561e+03 -6.719012833350e+03 2.258661920230e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.05057309e+00 -1.72006892e+00 1.68460542e+00 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 16 9 8 8 7 7 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 0.004855499 -0.077997082 0.077079697 0.003406048 0.047589333 -0.022325879 0.072564993 0.167043509 0.037667792 -0.076682139 -0.043829359 -0.161358995 -0.034790854 -0.002761746 0.045703305 -0.086809693 -0.016574182 -0.010558070 0.047296247 -0.041805122 0.007566440 0.007284132 -0.002193306 -0.010707649 0.009262313 -0.002472824 0.000243786 -0.016185798 -0.004180508 -0.007568554 0.000327200 0.018307589 0.006887663 0.004586514 -0.003406354 0.003199547 -0.016893367 -0.025693017 0.020904716 0.001779908 -0.002702301 0.004349866 -0.000624094 -0.000407976 -0.001047496 0.001584637 -0.002039450 -0.000648650 -0.003566906 0.000237976 -0.002010419 -0.000832836 -0.006159016 0.010623629 -0.011676090 -0.000733182 -0.003945724 0.010552973 -0.009798624 0.000977594 0.079801900 0.014944908 0.009658914 -0.000037177 -0.001102504 -0.002227644 0.002187424 -0.000164333 0.002692668 -0.002847825 -0.000519203 -0.005475031 -0.000640790 0.001378109 -0.000182887 -0.001676013 0.000011678 -0.000914204 0.002360317 -0.001538729 0.001293697 -0.000545848 -0.004019894 -0.001106657 0.003691076 0.000797268 0.001996223 0.001794124 0.001523253 -0.000240795 -0.001259560 -0.000940574 0.000596366 0.001686855 0.002236909 0.002294443 -0.002302357 -0.002635932 -0.000669776 0.002349188 -0.000395315 -0.002747915 0.167043509 0.032590307 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1335.80054964370 -1335.80072249054 -0.000172846836 -1335.80057794614 0.000144544402 -1335.80072936470 -0.000151418565 -1335.80073903738 -0.000009672680 -1335.80080119804 -0.000062160660 -1335.80080019109 0.000001006955 -1335.80079884497 0.000001346116 -1335.80080354139 -0.000004696419 -1335.80080395239 -0.000000410994 -1335.80080397506 -0.000000022671 -1335.80080397612 -0.000000001065 -1335.80080397639 -0.000000000273 -1335.80080397643 -0.000000000039 -1335.80080397646 -0.000000000024 -1335.80080398 15 1.330169233045e+03 -6.634473446110e+03 2.218031099365e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 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0.53891 0.87231 0.95571 0.78504 0.01039 0.15288 0.17730 1.17447 0.81404 0.76327 0.38947 0.87877 0.90678 0.77179 -0.10828 -0.14253 0.10672 1.17451 0.81385 0.78183 0.30757 0.92685 0.72009 0.83961 -0.03538 0.05476 0.09296 1.17436 0.81403 0.75273 0.53137 0.90166 0.86008 0.85775 0.10084 0.06105 0.20330 1.17440 0.81405 0.75299 0.56058 0.88309 0.92784 0.79799 0.05634 0.18812 0.20395 1.17440 0.81405 0.75324 0.55855 0.90488 0.90047 0.80269 0.21631 0.02596 0.23178 1.17433 0.81402 0.74992 0.59331 0.89777 0.87972 0.85515 0.19378 0.13462 0.21058 1.17438 0.81401 0.75141 0.58391 0.87234 0.90811 0.83105 0.10641 0.20140 0.15931 1.17431 0.81408 0.75592 0.39074 0.86690 0.88958 0.86868 -0.04163 -0.14257 -0.01441 1.17418 0.81434 0.72343 0.73424 0.91419 0.89036 0.93170 0.20718 0.17143 0.23536 1.17458 0.81366 0.78654 0.33034 0.89947 0.83732 0.79627 0.16316 0.21691 0.23165 0.50737 0.22275 0.50988 0.27291 0.50540 0.22968 0.50705 0.20647 0.50681 0.20266 0.51334 0.24120 0.51371 0.23744 0.51393 0.23794 0.50601 0.20755 0.51239 0.22768 0.50950 0.25962 0.50863 0.25923 0.50479 0.24699 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 S F O O N N 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 0.965352 -0.157803 -0.510105 -0.504093 -0.273687 -0.010945 -0.105065 0.150908 -0.675629 -0.227822 -0.236776 0.445522 0.323350 -0.257154 -0.359353 -0.382335 -0.503191 -0.402327 0.438401 -0.796406 -0.249905 0.269883 0.217203 0.264924 0.286484 0.290530 0.245458 0.248850 0.248139 0.286437 0.259927 0.230879 0.232135 0.248217 0.00000 2.41116755e+00 -2.03035406e+00 1.90370720e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1286 -5.1606 4.8387 9.3598 -139.9766 -140.5884 -128.2259 -22.9553 1.7935 6.1689 -3.7130 -4.3248 8.0378 -22.9553 1.7935 6.1689 272.1413 -120.1766 31.2163 43.6662 31.1407 30.0086 -5.0376 -17.7742 19.1978 22.8540 -7761.7844 -2565.9492 -799.7384 -564.9459 39.2985 15.7534 69.8412 23.5204 63.0528 -1672.4952 -1257.4344 -533.1099 -50.9957 -20.1549 80.6933 0 -1335.800804 5.147E-9 9.488E-5 -2.7605176,-3.2153727,5.9758903,-17.0667238,1.3333914,4.5864122 C01 [X(C15H13F1N2O2S1)] 2.4111676 -2.0303541 1.9037072 @ 0.000525590 0.000149820 0.000230297 0.000003006 0.000089847 -0.000030562 -0.000004427 -0.000030673 -0.000036861 -0.000287213 -0.000096906 -0.000425694 -0.000060472 0.000058098 0.000014506 -0.000057205 0.000055888 0.000018194 -0.000030368 0.000013765 0.000001539 -0.000222212 -0.000034142 0.000041636 0.000141033 -0.000037656 0.000332685 0.000010075 -0.000013888 -0.000059942 -0.000030122 0.000011054 0.000049173 -0.000017321 -0.000005669 -0.000010719 0.000082714 -0.000080602 0.000067883 -0.000023832 -0.000055531 0.000013728 0.000006426 0.000009926 0.000017156 0.000005959 -0.000019437 -0.000017196 -0.000075700 -0.000049940 -0.000000707 0.000055593 0.000015161 0.000007504 -0.000033730 0.000099214 -0.000009053 0.000006450 -0.000030278 -0.000009131 0.000086737 -0.000083571 -0.000068868 -0.000023180 -0.000015841 -0.000017332 -0.000023180 0.000025537 -0.000034848 -0.000014595 -0.000002103 -0.000023580 -0.000000665 0.000024992 0.000006578 0.000022436 -0.000015037 -0.000004260 -0.000008361 0.000002258 -0.000019593 -0.000004356 0.000000020 -0.000011151 -0.000001663 -0.000010217 0.000010380 0.000014926 0.000030068 0.000004631 -0.000020030 0.000000744 -0.000011591 -0.000012762 -0.000009435 -0.000002776 -0.000008331 0.000001192 -0.000020685 -0.000001221 0.000003340 -0.000001339 291.2361031999998 AuxInfo=1/0/N:20,9,15,16,18,10,11,14,17,21,12,19,7,13,8,2,6,5,3,4,1/E:(3,4)(6,7)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,17.1,19.1,20.1/rA:34SFO1O1NN1C3C3CC3C3C3C3C3C3C3C3C3C3CC2HHHHHHHHHHHHH/rB:;s1;s1;s1;;s1;s5;s5;s7;s7;;s2s8;s8;s10s12;s11s12;s13;s14;s17s18;s12;s6s19;s9;s9;s9;s10;s11;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000287108 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H13FN2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 291.2361031999998 0 1 AuxInfo=1/0/N:20,9,15,16,18,10,11,14,17,21,12,19,7,13,8,2,6,5,3,4,1/E:(3,4)(6,7)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,17.1,19.1,20.1/rA:34SFO1O1NN1C3C3CC3C3C3C3C3C3C3C3C3C3CC2HHHHHHHHHHHHH/rB:;s1;s1;s1;;s1;s5;s5;s7;s7;;s2s8;s8;s10s12;s11s12;s13;s14;s17s18;s12;s6s19;s9;s9;s9;s10;s11;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8696.inp" -scrdir="/scratch/" chk=000287108-Freq.chk nprocshared=4 mem=3GB #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 000287108 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 32 19 16 16 14 14 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 31.9720718 18.9984033 15.9949146 15.9949146 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 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 0 1 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000741 0.000126 0.144474 0.029516 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.393078e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1750.4723511699 244 568 244 79 79 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 34 34 34 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 0 291.2361031999998 AuxInfo=1/0/N:20,9,15,16,18,10,11,14,17,21,12,19,7,13,8,2,6,5,3,4,1/E:(3,4)(6,7)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,17.1,19.1,20.1/rA:34SFO1O1NN1C3C3CC3C3C3C3C3C3C3C3C3C3CC2HHHHHHHHHHHHH/rB:;s1;s1;s1;;s1;s5;s5;s7;s7;;s2s8;s8;s10s12;s11s12;s13;s14;s17s18;s12;s6s19;s9;s9;s9;s10;s11;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.405389 0.000000 1.622232 4.260146 0.000000 1.622153 2.885240 2.865229 0.000000 2.023413 2.784328 2.899229 2.925744 0.000000 7.867976 5.939656 9.344116 7.130671 6.906617 0.000000 1.891445 5.008342 2.839994 2.832287 3.119733 8.276430 0.000000 2.853195 2.433926 4.101885 3.087216 1.410569 5.497964 3.705992 0.000000 2.841164 4.208551 3.290559 4.139947 1.478319 7.785002 3.287875 2.496904 0.000000 2.840284 5.340369 4.106290 3.119167 3.821192 7.575076 1.405717 3.906946 4.145151 0.000000 2.841070 6.135601 3.089903 4.066435 3.921950 9.532081 1.404482 4.764696 3.598967 2.474892 0.000000 4.693105 7.634766 5.406883 5.393851 5.601947 9.575469 2.801767 5.945075 5.312778 2.469169 2.468227 0.000000 3.444190 1.391457 4.655293 3.042042 2.441899 4.898964 4.631742 1.429934 3.771510 4.716149 5.826785 6.996127 0.000000 3.877304 3.709557 5.208443 4.133083 2.512766 4.907035 4.119077 1.427767 2.977381 3.979970 5.104031 5.763744 2.434059 0.000000 4.152266 6.721673 5.231036 4.502282 5.038339 8.314695 2.410454 5.105562 5.079201 1.411756 2.835866 1.421510 6.003093 4.894626 0.000000 4.153814 7.363233 4.488091 5.196254 5.116302 10.111773 2.410987 5.782710 4.652226 2.837321 1.412428 1.420651 6.901402 5.837321 2.445466 0.000000 4.680568 2.390161 5.995816 4.009417 3.743916 3.570356 5.640655 2.482939 4.954444 5.422147 6.910553 7.733391 1.398285 2.832885 6.594216 7.851495 0.000000 5.016406 4.195933 6.443636 4.904834 3.785774 3.564768 5.232719 2.470543 4.367794 4.800625 6.315482 6.639407 2.807128 1.403921 5.605989 6.935140 2.460819 0.000000 5.350329 3.689652 6.782620 4.850204 4.272540 2.634179 5.899122 2.863876 5.198797 5.455825 7.124681 7.570985 2.430904 2.450138 6.411492 7.866452 1.421860 1.423807 0.000000 6.209555 9.104134 6.871282 6.854608 7.056330 10.537872 4.318441 7.331906 6.663865 3.856218 3.857298 1.516975 8.396733 6.985636 2.552044 2.553626 9.036256 7.741145 8.733383 0.000000 6.713457 4.867454 8.174641 6.058827 5.710230 1.196393 7.176024 4.301658 6.606536 6.568719 8.423657 8.626308 3.748354 3.763388 7.397958 9.068628 2.478369 2.479993 1.437813 9.674892 0.000000 2.872927 4.669153 2.743334 4.376526 2.097121 8.808902 3.403616 3.390120 1.103143 4.535884 3.392720 5.463056 4.518307 4.048326 5.439519 4.544674 5.805678 5.440530 6.196092 6.815606 7.620930 0.000000 3.151585 4.939294 3.794267 4.432777 2.200588 7.808528 2.922364 2.878214 1.111388 3.604829 3.113924 4.454671 4.281234 2.904630 4.305434 3.911670 5.316189 4.270330 5.313627 5.720495 6.663893 1.802130 0.000000 3.831602 4.462598 4.214316 4.994764 2.097206 7.700270 4.364699 2.783713 1.104521 5.114621 4.652845 6.241872 3.974894 3.078329 6.002184 5.621427 5.042733 4.351350 5.201075 7.521212 6.552783 1.783665 1.801137 0.000000 2.948751 4.774401 4.436463 2.684067 3.797349 6.681343 2.178038 3.549314 4.449950 1.094624 3.458688 3.468157 4.091820 3.641791 2.194060 3.931396 4.616176 4.230379 4.673000 4.744091 5.708362 4.982132 4.062007 5.333868 0.000000 2.946026 6.226592 2.609648 4.375020 3.967746 10.167740 2.174576 5.060884 3.510409 3.457519 1.095018 3.468930 6.103856 5.580995 3.930385 2.196845 7.314021 6.886233 7.658838 4.748379 9.020715 2.975626 3.265707 4.523780 4.347607 0.000000 4.092117 4.604492 5.301517 4.673261 2.769869 5.718830 3.949590 2.181905 2.671504 3.868100 4.695342 5.227163 3.431276 1.094493 4.558074 5.272987 3.927351 2.161879 3.438345 6.362519 4.639490 3.747664 2.259759 2.761670 3.808797 5.186668 0.000000 5.009060 7.239728 6.208665 5.099645 5.795480 8.068678 3.406066 5.631175 5.925664 2.168863 3.931828 2.181224 6.416972 5.244690 1.095984 3.439616 6.795033 5.702886 6.459983 2.755210 7.267675 6.396710 5.128994 6.778608 2.521391 5.026255 4.964990 0.000000 5.010941 8.274686 5.070239 6.161565 5.915423 11.133902 3.406448 6.694303 5.265609 3.933172 2.169999 2.180457 7.859987 6.744611 3.439713 1.095883 8.857381 7.883711 8.868832 2.758279 10.085555 5.003511 4.533805 6.171067 5.027130 2.526000 6.094693 4.346910 0.000000 5.363433 2.605901 6.593959 4.465531 4.600943 3.580717 6.467022 3.463135 5.895357 6.243861 7.770205 8.627935 2.159149 3.925773 7.444677 8.751147 1.093161 3.460454 2.197820 9.938069 2.729035 6.670860 6.333790 5.976385 5.365502 8.142576 5.020223 7.605374 9.769777 0.000000 5.892068 5.289185 7.323714 5.846636 4.680630 3.536373 5.839964 3.460874 5.029656 5.270285 6.829384 6.831356 3.900955 2.173008 5.837928 7.263249 3.449119 1.093916 2.181210 7.766656 2.700150 6.125626 4.748707 4.945113 4.768566 7.471292 2.493438 5.796922 8.173037 4.364433 0.000000 6.706956 9.697068 7.187937 7.547548 7.442548 11.294031 4.843538 7.842813 6.844636 4.629656 4.101717 2.181110 9.006536 7.486685 3.443756 2.703030 9.722798 8.330688 9.412438 1.103356 10.402740 6.899549 5.875142 7.644975 5.596469 4.821641 6.749823 3.776222 2.483949 10.667112 8.328536 0.000000 6.706365 9.333095 7.554312 7.230938 7.363584 10.110908 4.842739 7.444230 7.003391 4.125117 4.606911 2.180402 8.490435 6.905258 2.738295 3.414373 8.977779 7.492195 8.513985 1.103930 9.331613 7.309837 6.001286 7.780192 4.855309 5.566719 6.270980 2.552360 3.729896 9.888633 7.377265 1.788008 0.000000 6.658297 9.621778 7.256995 7.165118 7.744854 11.152091 4.806201 8.036005 7.472327 4.313070 4.366968 2.170330 9.000216 7.790692 3.037087 3.111157 9.631127 8.514267 9.402761 1.107128 10.314543 7.559838 6.597958 8.392498 5.138708 5.221813 7.259463 3.116579 3.244138 10.468470 8.586204 1.780443 1.779080 0.000000 C15H13FN2O2S 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 0 291.2361031999998 AuxInfo=1/0/N:20,9,15,16,18,10,11,14,17,21,12,19,7,13,8,2,6,5,3,4,1/E:(3,4)(6,7)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,17.1,19.1,20.1/rA:34SFO1O1NN1C3C3CC3C3C3C3C3C3C3C3C3C3CC2HHHHHHHHHHHHH/rB:;s1;s1;s1;;s1;s5;s5;s7;s7;;s2s8;s8;s10s12;s11s12;s13;s14;s17s18;s12;s6s19;s9;s9;s9;s10;s11;s14;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4274769 0.1793044 0.1446455 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= 12246 NPrTT= 62607 LenC2= 10603 LenP2D= 33404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.46D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 236 236 236 236 236 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1335.15751382753 -1334.63809363545 0.519420192077 -1335.28981258147 -0.651718946015 -1335.37183764204 -0.082025060576 -1335.77447539955 -0.402637757506 -1335.76951372800 0.004961671547 -1335.76663029516 0.002883432842 -1335.80016066932 -0.033530374155 -1335.80079419298 -0.000633523667 -1335.80088833015 -0.000094137170 -1335.80092196182 -0.000033631668 -1335.80092472516 -0.000002763335 -1335.80069960971 0.000225115446 -1335.80070218738 -0.000002577669 -1335.80070090203 0.000001285351 -1335.80070240262 -0.000001500589 -1335.80070249223 -0.000000089608 -1335.80070249957 -0.000000007345 -1335.80070250061 -0.000000001041 -1335.80070250086 -0.000000000249 -1335.80070250091 -0.000000000050 -1335.80070250092 -0.000000000015 -1335.80070250 22 1.330169725195e+03 -6.634474083455e+03 2.218031304589e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200554 IEndB= 200554 NGot= 402653184 MDV= 402529051 LenX= 402529051 LenY= 402469074 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652596 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= 770000000 NMat= 105 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= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 1.09D+03 2.39D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 2.82D+02 3.45D+00. 102 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 1.60D+00 1.69D-01. 102 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 1.17D-03 3.62D-03. 87 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 2.56D-07 6.00D-05. 16 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 2.91D-11 6.21D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 5.82D-15 6.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 514 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 326.456 36.727 226.451 -23.942 -3.359 144.816 631.004 161.796 537.192 -86.496 -8.904 330.377 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4019.200S 2018-04-15T19:46:06.000+02:00 -88.30249 -24.28750 -18.78319 -18.78313 -14.05714 -14.02897 -10.01707 -9.98400 -9.97527 -9.97471 -9.96118 -9.95626 -9.95109 -9.95080 -9.94960 -9.94840 -9.94800 -9.94748 -9.94295 -9.94271 -9.91995 -7.89424 -5.91457 -5.91202 -5.91110 -1.12151 -0.98601 -0.89888 -0.87818 -0.85050 -0.82349 -0.81199 -0.74723 -0.72634 -0.71712 -0.71667 -0.67660 -0.65715 -0.62602 -0.59066 -0.58929 -0.58288 -0.55373 -0.53086 -0.50502 -0.48108 -0.47767 -0.46122 -0.45723 -0.45253 -0.44173 -0.42723 -0.42028 -0.41566 -0.40951 -0.40900 -0.40281 -0.39828 -0.39629 -0.38097 -0.37005 -0.36906 -0.36499 -0.35503 -0.35072 -0.33755 -0.33018 -0.32522 -0.31226 -0.30840 -0.28186 -0.27034 -0.26722 -0.26388 -0.25821 -0.25560 -0.25344 -0.24892 -0.21478 -0.13702 -0.09196 -0.08176 -0.07814 -0.06882 -0.03901 -0.02718 -0.01423 0.00451 0.02351 0.02876 0.05796 0.06428 0.07377 0.08104 0.08532 0.08646 0.09514 0.10107 0.10938 0.12135 0.12547 0.12923 0.13104 0.14213 0.14723 0.15154 0.16233 0.16826 0.17319 0.18802 0.19189 0.19352 0.20929 0.21795 0.22638 0.23774 0.24129 0.24404 0.25600 0.25617 0.26571 0.27289 0.28069 0.28747 0.29241 0.29920 0.30859 0.31604 0.31977 0.32839 0.32913 0.33522 0.33580 0.34204 0.35117 0.35612 0.36280 0.36777 0.37288 0.37483 0.38305 0.38420 0.38780 0.39860 0.40213 0.41712 0.41985 0.42941 0.44068 0.44776 0.46060 0.46471 0.47380 0.48561 0.48847 0.49669 0.51469 0.52855 0.53361 0.56124 0.57219 0.58743 0.59346 0.59580 0.60394 0.60940 0.62104 0.63031 0.63722 0.64997 0.66657 0.68938 0.68968 0.71388 0.71936 0.72509 0.75423 0.76064 0.78164 0.78758 0.82172 0.83708 0.85813 0.86621 0.88105 0.88835 0.90490 0.91469 0.93726 0.95650 0.96213 0.96706 0.98593 0.99284 1.00486 1.01249 1.01459 1.04053 1.05337 1.05755 1.06264 1.07261 1.07907 1.11388 1.14770 1.16033 1.17549 1.19596 1.24087 1.24744 1.29298 1.32361 1.34022 1.40098 1.41853 1.43926 1.49776 1.57363 1.96676 5.07251 5.10229 5.14714 7.41084 22.23134 22.26533 22.48085 22.49673 22.52947 22.53866 22.54038 22.57981 22.58580 22.62216 22.63428 22.66953 22.67884 22.73654 22.74637 31.46828 31.52049 41.43048 41.43588 52.99453 191.65319 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 S F O O N N 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 0.965479 -0.157828 -0.510205 -0.504116 -0.273840 -0.010947 -0.104893 0.151086 -0.675570 -0.227931 -0.236856 0.445567 0.323347 -0.257153 -0.359288 -0.382367 -0.503070 -0.402337 0.438315 -0.796418 -0.249901 0.269863 0.217201 0.264916 0.286478 0.290522 0.245446 0.248871 0.248126 0.286390 0.259899 0.230871 0.232139 0.248205 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 S F O O N N C C C C C C C C C C C C C C C 0.965479 -0.157828 -0.510205 -0.504116 -0.273840 -0.010947 -0.104893 0.151086 0.076410 0.058546 0.053666 0.445567 0.323347 -0.011708 -0.110417 -0.134241 -0.216680 -0.142438 0.438315 -0.085203 -0.249901 0.00000 -2.64673938e+00 1.82797037e+00 1.79246998e+00 3.26455785e+02 3.67269001e+01 2.26451061e+02 -2.39424492e+01 -3.35905841e+00 1.44816035e+02 -11.3296 -9.2765 -8.2418 0.0012 0.0014 0.0022 3.5794 6.7150 35.2215 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.6171 4.9387 35.2100 47.9822 58.2714 73.6607 104.0677 123.8043 131.0878 140.1861 158.9332 183.9423 196.6404 211.3350 231.1567 241.3779 267.2837 285.3295 298.3096 323.3449 343.7181 378.8250 397.6124 409.0070 417.7124 426.9851 460.6845 473.7298 490.2521 507.2792 525.4188 577.9740 602.8183 620.4197 635.3957 675.3456 707.3044 728.4131 742.2717 775.5281 814.2591 827.3978 830.1969 852.9087 893.1423 925.7647 957.8249 959.7758 966.3434 983.9149 989.2665 991.6894 1014.5835 1047.0735 1048.8641 1083.7536 1114.9900 1119.9670 1129.9155 1161.3588 1185.6367 1218.4412 1222.2919 1269.5230 1284.6963 1297.1289 1359.7285 1379.5829 1390.9380 1398.9987 1416.9260 1421.2058 1453.6601 1469.8917 1470.2551 1472.7016 1478.7277 1487.9615 1541.7996 1590.1030 1592.1153 1606.2587 2176.6243 2935.7307 2982.4642 3047.7450 3064.9834 3093.3054 3093.7542 3136.5897 3137.9638 3151.2554 3160.0292 3164.3184 3172.4926 3182.1977 1.0156 6.2258 6.9251 5.0562 4.8894 5.1460 7.7504 4.7619 5.6954 7.3060 6.9599 7.3981 7.0598 8.1145 8.1187 1.4259 2.1826 4.0361 4.6107 6.5024 5.0598 4.0501 7.9950 2.9049 8.9620 9.7021 4.3892 5.3965 5.3047 3.3755 8.2775 5.9310 5.7098 6.9578 4.2723 7.0682 3.3702 4.5938 4.0006 4.8117 12.0696 1.4289 1.4241 1.2404 1.5129 4.6640 1.3955 9.2622 1.3030 1.4446 2.1743 2.3684 7.2399 2.4440 1.5988 1.3537 2.0686 1.2989 1.5459 1.5652 1.1363 3.0425 2.2022 1.6673 4.9855 1.2641 6.7748 5.8487 3.0263 1.2216 1.5596 2.2344 1.0498 1.3208 1.7048 1.0629 1.9602 1.2689 7.7478 6.8443 5.9303 6.6758 12.6281 1.0441 1.0388 1.0877 1.0950 1.1002 1.1001 1.0890 1.0892 1.0876 1.0957 1.0966 1.0970 1.0940 0.0000 0.0001 0.0051 0.0069 0.0098 0.0165 0.0495 0.0430 0.0577 0.0846 0.1036 0.1475 0.1608 0.2135 0.2556 0.0489 0.0919 0.1936 0.2417 0.4005 0.3522 0.3424 0.7447 0.2863 0.9213 1.0422 0.5488 0.7135 0.7512 0.5118 1.3464 1.1673 1.2225 1.5780 1.0163 1.8994 0.9934 1.4361 1.2987 1.7051 4.7149 0.5763 0.5783 0.5316 0.7111 2.3551 0.7543 5.0269 0.7169 0.8240 1.2537 1.3723 4.3909 1.5787 1.0363 0.9368 1.5152 0.9600 1.1628 1.2438 0.9411 2.6613 1.9385 1.5832 4.8479 1.2531 7.3799 6.5585 3.4497 1.4087 1.8448 2.6591 1.3070 1.6814 2.1713 1.3582 2.5254 1.6553 10.8514 10.1960 8.8568 10.1481 35.2496 5.3019 5.4439 5.9530 6.0609 6.2027 6.2038 6.3126 6.3191 6.3636 6.4467 6.4694 6.5051 6.5270 0.5209 1.1006 0.5305 1.4749 0.3947 1.8331 1.7528 1.4550 0.1421 2.6262 6.0953 0.6798 10.2948 3.6123 3.5390 1.0715 0.0843 4.8638 1.8785 7.7977 1.0853 0.5452 25.6731 0.1025 28.9312 56.9208 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