Gaussian 09 GINC-KIMIK2033 CBGUSER 000181403 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 309.2415095999998 0 1 AuxInfo=1/0/N:14,12,10,8,6,7,22,20,21,9,17,18,11,15,13,16,19,2,3,4,5,1/E:(8,9)(11,12)(18,19,20)/CRV:7.3,8.3,9.3,11.3,12.3,14.3,16.3,21.1/rA:45SFFFO1CCCCCCCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s1s9;s10;s1;s12;s13;s5s13;s15;s15;s2s3s4s16;s17;s18;s20s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8640.inp" -scrdir="/scratch/" chk=000181403.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000181403 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 32 19 19 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 20 20 21 21 22 11 13 19 19 19 16 7 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 33 34 14 35 36 15 16 37 38 39 40 17 18 19 20 41 21 42 22 43 22 44 45 1.824 1.8199 1.3369 1.3379 1.3401 1.1962 1.5345 1.5347 1.1073 1.1075 1.5372 1.1077 1.1071 1.5345 1.1071 1.1073 1.5238 1.1105 1.1099 1.5353 1.1069 1.107 1.1097 1.1035 1.5271 1.1077 1.1076 1.5008 1.5071 1.123 1.0959 1.0957 1.096 1.4034 1.4041 1.5704 1.3973 1.0888 1.3973 1.0909 1.3985 1.0894 1.3985 1.0896 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 11 7 7 7 8 8 23 6 6 6 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 1 1 1 9 9 33 10 10 10 14 14 35 1 1 1 15 15 16 12 12 12 38 38 39 13 13 17 5 5 13 15 15 20 15 15 21 2 2 2 3 3 4 17 17 22 18 18 22 20 20 21 1 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 13 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 9 33 34 33 34 34 14 35 36 35 36 36 15 16 37 16 37 37 38 39 40 39 40 40 17 18 18 13 19 19 20 41 41 21 42 42 3 4 16 4 16 16 22 43 43 22 44 44 21 45 45 103.9012 111.3686 109.9666 109.9237 109.8452 109.8109 105.7745 111.2105 109.8293 109.8533 109.8999 110.0084 105.9027 111.3935 109.9198 109.8834 109.8535 109.838 105.8011 110.6504 109.3901 109.5714 110.5784 110.6636 105.8698 111.4777 109.9935 109.9721 109.7723 109.759 105.7049 105.6998 109.6147 110.777 111.5324 111.5874 107.6491 111.7006 109.862 109.877 109.695 109.7018 105.8359 103.9487 109.0806 110.0212 114.1676 111.2124 108.3108 111.6311 111.1832 111.6193 107.4111 107.3658 107.3993 119.6701 120.3758 119.9475 126.1293 118.0868 115.7235 119.8589 120.4601 119.681 119.8033 120.5608 119.6356 104.9249 105.0031 114.3674 104.4434 112.3454 114.7368 120.2185 119.789 119.9925 120.2616 119.7345 120.0039 119.91 120.0428 120.0472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 13 13 13 11 11 11 8 8 8 23 23 23 24 24 24 7 7 7 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 10 10 10 35 35 35 36 36 36 1 1 16 16 37 37 1 1 15 15 37 37 13 13 18 18 13 13 17 17 5 5 5 13 13 13 15 15 41 41 15 15 42 42 17 17 43 43 18 18 44 44 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 11 11 11 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 9 33 34 15 16 37 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 1 33 34 1 33 34 1 33 34 14 35 36 14 35 36 14 35 36 38 39 40 38 39 40 38 39 40 17 18 17 18 17 18 5 19 5 19 5 19 20 41 20 41 21 42 21 42 2 3 4 2 3 4 22 43 22 43 22 44 22 44 21 45 21 45 20 45 20 45 173.1004 -66.5743 52.0758 -172.4392 65.4008 -53.2755 179.9782 58.1032 -57.9933 -58.0161 -179.8911 64.0124 58.0455 -63.8296 -179.926 179.9228 57.922 -58.1212 57.8468 -64.1539 179.8028 -58.0792 179.9201 63.8768 179.8541 -58.0826 57.5629 -58.3119 63.7514 179.3969 57.9157 179.979 -64.3755 -179.9696 -57.9643 58.0567 -57.9305 64.0748 -179.9041 58.0481 -179.9466 -63.9255 178.8587 59.7957 -60.6444 57.4947 -61.5682 177.9917 -59.4911 -178.554 61.0058 179.9798 -58.0538 57.9944 57.8468 179.8132 -64.1386 -57.9235 64.0429 -179.9089 -60.0801 179.9926 60.0882 177.8575 57.9301 -61.9742 62.0061 -57.9212 -177.8256 117.5608 -61.5095 -123.7115 57.2181 -0.7862 -179.8566 -17.2383 165.6575 -133.0103 49.8855 102.5014 -74.6028 -179.2496 0.7224 -0.1752 179.7968 179.2236 -0.5585 0.1558 -179.6263 99.9482 -19.5158 -138.6137 -82.7028 157.8333 38.7354 0.0799 -179.8837 -179.8923 0.1441 -0.041 179.9495 179.7432 -0.2664 0.0349 -179.9386 179.9985 0.0249 -0.0545 179.9191 179.9551 -0.0713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 270 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 45 45 45 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= 16653 NPrTT= 83151 LenC2= 12298 LenP2D= 37290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 9.20D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00269 0.00298 0.00302 0.00310 0.00323 0.00393 0.00408 0.00440 0.00561 0.00772 0.01221 0.01555 0.02061 0.02078 0.02087 0.02106 0.02110 0.02114 0.02117 0.02118 0.02898 0.03412 0.03423 0.03447 0.03483 0.03530 0.03691 0.04770 0.04774 0.04783 0.04794 0.04815 0.04849 0.05139 0.05407 0.05485 0.05558 0.05656 0.06351 0.07903 0.08205 0.08313 0.08397 0.08406 0.08423 0.08435 0.09934 0.10615 0.11215 0.12125 0.12221 0.12253 0.12270 0.12278 0.12312 0.13657 0.15896 0.15991 0.15998 0.16000 0.16001 0.16003 0.16011 0.16042 0.17249 0.19018 0.19758 0.20854 0.21892 0.21906 0.21910 0.21922 0.22000 0.22023 0.22115 0.22496 0.22787 0.23510 0.24200 0.24526 0.24914 0.25150 0.25493 0.25916 0.27751 0.28844 0.28951 0.29003 0.29013 0.29507 0.29845 0.30012 0.31069 0.31672 0.32261 0.32558 0.32645 0.32743 0.32849 0.32857 0.32862 0.32873 0.32894 0.32904 0.32913 0.32922 0.32928 0.33182 0.33402 0.34136 0.34164 0.34200 0.34718 0.34856 0.34891 0.34936 0.34975 0.37203 0.41574 0.41697 0.43701 0.45229 0.45827 0.46015 0.46769 0.54927 0.57945 1.02639 RFO step: Lambda=-3.43645537D-07. 1 2 0.00098573 0.00000056 0.00000040 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 3.59621 3.58001 2.66398 2.65688 2.67861 2.35468 2.92094 2.92036 2.09761 2.09747 2.92558 2.09678 2.09758 2.92035 2.09824 2.09794 2.90645 2.09466 2.09367 2.92123 2.09818 2.09813 2.08352 2.08993 2.91790 2.09624 2.09635 2.88980 2.88722 2.08913 2.09097 2.08930 2.09098 2.67649 2.68183 2.97225 2.66826 2.07112 2.66697 2.07130 2.67265 2.06993 2.67275 2.06986 2.07023 1.74930 1.97539 1.90743 1.90707 1.90723 1.90759 1.85529 1.96683 1.90813 1.90679 1.91098 1.91014 1.85778 1.97687 1.90764 1.90786 1.90628 1.90684 1.85434 1.95315 1.90704 1.91214 1.91117 1.91387 1.86432 1.97780 1.90820 1.90839 1.90560 1.90585 1.85389 1.90647 1.87895 1.88114 1.94605 1.93661 1.91255 1.97187 1.90528 1.90518 1.91178 1.91173 1.85428 1.90496 1.96858 1.88180 1.91691 1.90237 1.88792 1.93691 1.94669 1.93692 1.88137 1.87787 1.88129 2.09964 2.09539 2.08806 2.21516 2.05002 2.01798 2.09714 2.09073 2.09532 2.09560 2.09045 2.09704 1.87625 1.87062 1.93910 1.86261 1.93744 1.97301 2.09649 2.09093 2.09577 2.09741 2.09085 2.09493 2.09167 2.09516 2.09636 2.90632 -1.26108 0.80063 3.13674 1.00095 -1.08233 -3.13183 1.02207 -1.00457 -1.00205 -3.13134 1.12521 1.02137 -1.10791 -3.13455 3.14033 1.01060 -1.01225 1.01044 -1.11929 3.14105 -1.01317 3.14029 1.11744 -3.13522 -1.01555 1.02137 -1.00755 1.11212 -3.13414 1.02260 -3.14092 -1.10400 -3.13878 -1.00889 1.01404 -1.00830 1.12160 -3.13866 1.01323 -3.14006 -1.11714 3.13787 1.06336 -1.07387 1.02059 -1.05393 3.09203 -1.01971 -3.09422 1.05174 3.13813 -1.01338 1.00659 1.00678 3.13846 -1.12476 -1.01328 1.11840 3.13837 -1.04573 3.13939 1.04141 3.10943 1.01136 -1.08661 1.08213 -1.01594 -3.11392 1.92053 -1.20606 -2.19612 0.96047 -0.13065 3.02594 0.23889 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0.00004 0.00000 -0.00002 0.00001 -0.00001 -0.00002 -0.00010 0.00001 -0.00012 0.00008 0.00017 0.00003 -0.00004 -0.00001 -0.00001 0.00002 0.00000 0.00014 -0.00007 -0.00006 -0.00013 0.00013 -0.00001 0.00003 -0.00004 0.00001 0.00005 -0.00005 -0.00001 -0.00019 0.00027 0.00005 -0.00016 -0.00028 0.00029 0.00002 0.00000 -0.00002 -0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00071 -0.00069 -0.00078 -0.00051 -0.00027 -0.00043 0.00042 0.00043 0.00038 0.00039 0.00040 0.00035 0.00041 0.00042 0.00037 0.00013 0.00013 0.00010 0.00013 0.00014 0.00011 0.00011 0.00011 0.00008 0.00019 0.00028 0.00017 0.00019 0.00027 0.00016 0.00023 0.00032 0.00021 0.00025 0.00025 0.00025 0.00022 0.00022 0.00023 0.00024 0.00024 0.00025 0.00021 0.00019 0.00022 0.00015 0.00013 0.00015 0.00015 0.00013 0.00016 0.00017 0.00016 0.00017 0.00018 0.00017 0.00018 0.00015 0.00014 0.00015 -0.00001 0.00001 0.00004 -0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00003 -0.00060 -0.00070 -0.00082 -0.00093 -0.00064 -0.00075 0.00167 0.00102 0.00185 0.00120 0.00173 0.00108 0.00006 -0.00006 0.00017 0.00005 0.00000 0.00014 -0.00011 0.00003 -0.00194 -0.00156 -0.00136 -0.00135 -0.00097 -0.00076 -0.00016 -0.00008 -0.00005 0.00004 0.00005 0.00005 -0.00009 -0.00010 0.00010 0.00014 0.00001 0.00005 -0.00005 -0.00008 -0.00005 -0.00008 0.00003 0.00013 -0.00044 0.00059 -0.00047 -0.00008 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00015 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00003 -0.00001 -0.00004 0.00000 -0.00001 -0.00049 -0.00005 0.00001 -0.00003 -0.00002 -0.00004 -0.00006 0.00011 -0.00057 -0.00003 -0.00002 -0.00006 0.00001 -0.00004 0.00000 -0.00002 -0.00002 -0.00001 -0.00012 0.00002 0.00002 -0.00002 -0.00003 0.00003 -0.00002 -0.00008 0.00002 0.00002 0.00002 0.00001 0.00002 -0.00007 0.00001 0.00003 0.00003 0.00000 0.00000 0.00006 -0.00007 -0.00002 0.00004 0.00001 -0.00003 0.00000 0.00002 0.00001 -0.00002 0.00002 -0.00002 0.00003 -0.00005 -0.00015 0.00006 0.00014 -0.00005 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-0.00005 -0.00011 -0.00034 -0.00028 -0.00019 -0.00014 -0.00101 -0.00095 -0.00004 -0.00010 0.00002 -0.00004 0.00006 0.00022 0.00000 0.00016 0.00062 0.00087 0.00122 0.00056 0.00082 0.00117 -0.00006 0.00001 0.00000 0.00007 0.00003 0.00002 -0.00013 -0.00014 0.00009 0.00007 0.00002 -0.00001 -0.00007 -0.00005 -0.00007 -0.00004 3.59624 3.58014 2.66353 2.65747 2.67814 2.35460 2.92092 2.92034 2.09760 2.09747 2.92559 2.09677 2.09756 2.92032 2.09822 2.09793 2.90630 2.09467 2.09365 2.92120 2.09818 2.09812 2.08355 2.08991 2.91785 2.09624 2.09633 2.88931 2.88717 2.08914 2.09094 2.08928 2.09095 2.67643 2.68194 2.97167 2.66823 2.07110 2.66691 2.07131 2.67260 2.06993 2.67273 2.06985 2.07021 1.74918 1.97541 1.90745 1.90705 1.90719 1.90762 1.85527 1.96674 1.90815 1.90681 1.91100 1.91015 1.85780 1.97680 1.90765 1.90789 1.90631 1.90685 1.85434 1.95321 1.90698 1.91213 1.91121 1.91388 1.86429 1.97780 1.90822 1.90840 1.90558 1.90587 1.85387 1.90650 1.87890 1.88099 1.94611 1.93676 1.91250 1.97185 1.90531 1.90520 1.91175 1.91174 1.85426 1.90482 1.96825 1.88138 1.91728 1.90284 1.88799 1.93696 1.94670 1.93693 1.88133 1.87788 1.88126 2.10005 2.09508 2.08796 2.21499 2.05020 2.01797 2.09716 2.09073 2.09530 2.09570 2.09037 2.09703 1.87596 1.87074 1.93943 1.86225 1.93730 1.97332 2.09653 2.09095 2.09570 2.09735 2.09089 2.09494 2.09166 2.09513 2.09639 2.90681 -1.26052 0.80102 3.13793 1.00200 -1.08089 -3.13188 1.02203 -1.00465 -1.00212 -3.13139 1.12511 1.02128 -1.10799 -3.13468 3.14011 1.01038 -1.01249 1.01020 -1.11953 3.14079 -1.01338 3.14008 1.11721 -3.13509 -1.01538 1.02146 -1.00743 1.11228 -3.13407 1.02276 -3.14072 -1.10388 -3.13865 -1.00876 1.01415 -1.00817 1.12171 -3.13856 1.01337 -3.13993 -1.11702 3.13769 1.06317 -1.07413 1.02042 -1.05409 3.09178 -1.01987 -3.09438 1.05150 3.13831 -1.01322 1.00676 1.00696 3.13861 -1.12460 -1.01307 1.11858 3.13856 -1.04566 3.13947 1.04153 3.10949 1.01144 -1.08650 1.08223 -1.01582 -3.11376 1.92017 -1.20648 -2.19675 0.95978 -0.13071 3.02583 0.23855 -2.91083 -1.89037 1.24343 2.31762 -0.83177 -3.12293 0.01673 0.00378 -3.13975 3.12389 -0.00330 -0.00286 -3.13005 1.36409 -0.72255 -2.81459 -1.77048 2.42606 0.33402 -0.00327 3.13821 3.14026 -0.00144 0.00143 -3.14051 3.12856 -0.01338 0.00182 -3.13973 -3.13967 0.00197 -0.00090 3.14065 3.14104 -0.00059 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000217 0.000028 0.005434 0.000986 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.715163e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 20 20 21 21 22 11 13 19 19 19 16 7 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 33 34 14 35 36 15 16 37 38 39 40 17 18 19 20 41 21 42 22 43 22 44 45 1.903 1.8945 1.4097 1.406 1.4175 1.246 1.5457 1.5454 1.11 1.1099 1.5481 1.1096 1.11 1.5454 1.1103 1.1102 1.538 1.1084 1.1079 1.5458 1.1103 1.1103 1.1026 1.1059 1.5441 1.1093 1.1093 1.5292 1.5279 1.1055 1.1065 1.1056 1.1065 1.4163 1.4192 1.5728 1.412 1.096 1.4113 1.0961 1.4143 1.0954 1.4144 1.0953 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 11 7 7 7 8 8 23 6 6 6 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 1 1 1 9 9 33 10 10 10 14 14 35 1 1 1 15 15 16 12 12 12 38 38 39 13 13 17 5 5 13 15 15 20 15 15 21 2 2 2 3 3 4 17 17 22 18 18 22 20 20 21 1 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 13 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 9 33 34 33 34 34 14 35 36 35 36 36 15 16 37 16 37 37 38 39 40 39 40 40 17 18 18 13 19 19 20 41 41 21 42 42 3 4 16 4 16 16 22 43 43 22 44 44 21 45 45 100.2276 113.1814 109.2876 109.2669 109.276 109.2968 106.3004 112.691 109.3278 109.2511 109.4911 109.4429 106.4427 113.2664 109.2996 109.3123 109.2219 109.254 106.246 111.907 109.2655 109.5577 109.5021 109.6567 106.8178 113.3196 109.3321 109.3429 109.1829 109.1973 106.2203 109.2328 107.6561 107.7813 111.5004 110.9598 109.5811 112.9797 109.1645 109.1585 109.5371 109.5342 106.2426 109.1462 112.7914 107.8193 109.8311 108.9975 108.1697 110.977 111.5373 110.9771 107.7946 107.594 107.7901 120.3006 120.0568 119.6371 126.9193 117.4578 115.6215 120.1574 119.7898 120.0528 120.0691 119.7742 120.1516 107.5012 107.1785 111.1025 106.7197 111.0074 113.0454 120.1198 119.8016 120.0786 120.1726 119.7966 120.0308 119.8436 120.0439 120.1124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 13 13 13 11 11 11 8 8 8 23 23 23 24 24 24 7 7 7 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 10 10 10 35 35 35 36 36 36 1 1 16 16 37 37 1 1 15 15 37 37 13 13 18 18 13 13 17 17 5 5 5 13 13 13 15 15 41 41 15 15 42 42 17 17 43 43 18 18 44 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 11 11 11 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 9 33 34 15 16 37 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 1 33 34 1 33 34 1 33 34 14 35 36 14 35 36 14 35 36 38 39 40 38 39 40 38 39 40 17 18 17 18 17 18 5 19 5 19 5 19 20 41 20 41 21 42 21 42 2 3 4 2 3 4 22 43 22 43 22 44 22 44 21 45 21 45 20 45 20 166.5197 -72.2548 45.8726 179.7221 57.3505 -62.013 -179.4406 58.5603 -57.5576 -57.4134 -179.4125 64.4696 58.5203 -63.4787 -179.5966 179.9276 57.9032 -57.9975 57.8939 -64.1305 179.9688 -58.0501 179.9255 64.0248 -179.635 -58.1869 58.5199 -57.7281 63.7199 -179.5732 58.5905 -179.9614 -63.2545 -179.839 -57.8049 58.1003 -57.7713 64.2629 -179.832 58.0535 -179.9123 -64.0072 179.7869 60.9259 -61.5281 58.4754 -60.3856 177.1604 -58.4249 -177.2858 60.2601 179.8016 -58.0623 57.6735 57.6843 179.8203 -64.4438 -58.0565 64.0795 179.8154 -59.9158 179.8736 59.6685 178.1573 57.9467 -62.2584 62.0014 -58.2092 -178.4143 110.0382 -69.1024 -125.8286 55.0307 -7.4859 173.3735 13.6873 -166.7625 -108.2991 71.2512 132.8476 -47.6021 -178.9285 0.9642 0.2157 -179.8916 178.9824 -0.2013 -0.164 -179.3477 78.1213 -41.449 -161.3341 -101.4735 138.9562 19.0711 -0.1839 179.8058 179.9237 -0.0866 0.0803 -179.9392 179.2609 -0.7586 0.099 -179.8972 -179.8907 0.1131 -0.0473 179.9488 179.9723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.2415095999998 AuxInfo=1/0/N:14,12,10,8,6,7,22,20,21,9,17,18,11,15,13,16,19,2,3,4,5,1/E:(8,9)(11,12)(18,19,20)/CRV:7.3,8.3,9.3,11.3,12.3,14.3,16.3,21.1/rA:45SFFFO1CCCCCCCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s1s9;s10;s1;s12;s13;s5s13;s15;s15;s2s3s4s16;s17;s18;s20s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.713122 0.000000 5.132828 2.121011 0.000000 4.702448 2.123878 2.116668 0.000000 2.932275 3.201700 2.676655 3.432485 0.000000 5.201814 9.426757 8.998707 9.143315 6.477237 0.000000 4.093137 8.074000 7.537118 7.680830 5.097611 1.534470 0.000000 6.563935 10.552631 9.880573 10.150269 7.480990 1.534693 2.534957 0.000000 2.674486 7.010058 6.828033 6.784253 4.291952 2.534648 1.537214 3.900530 0.000000 7.734467 11.894171 11.323921 11.578592 8.852728 2.535337 3.899728 1.534477 5.069984 0.000000 1.823969 5.662926 5.384930 5.289761 2.990178 3.882595 2.517344 5.052299 1.523766 6.379061 0.000000 9.072207 13.055443 12.302902 12.647925 9.942335 3.901599 5.072044 2.537088 6.398636 1.535274 7.589385 0.000000 1.819884 3.257774 3.735847 2.916228 2.414126 6.695493 5.383613 7.917348 4.191146 9.217455 2.869461 10.453750 0.000000 10.267641 14.383474 13.721008 14.046777 11.295830 5.069656 6.394609 3.897312 7.604303 2.534324 8.895784 1.527077 11.743634 0.000000 2.623199 3.107513 4.357656 3.189767 3.550206 7.796691 6.612060 9.121346 5.266627 10.329572 4.151266 11.643713 1.500806 12.862469 0.000000 2.715956 2.446598 2.419424 2.454223 1.196197 7.052511 5.657093 8.144684 4.674360 9.513439 3.260456 10.657072 1.507073 12.003407 2.525016 0.000000 3.679488 3.844474 5.111774 3.435609 4.748995 8.657664 7.487942 9.962300 6.181195 11.160704 5.089474 12.462732 2.511432 13.674599 1.403434 3.626158 0.000000 3.092828 3.133429 4.770659 4.031469 3.887649 8.212835 7.148433 9.603850 5.721513 10.724819 4.793721 12.094230 2.520916 13.245362 1.404082 3.090443 2.430737 0.000000 4.174042 1.336919 1.337902 1.340113 2.380286 8.582101 7.151684 9.615354 6.228717 11.017993 4.779819 12.110976 2.606097 13.488323 3.039321 1.570373 3.794060 3.539265 0.000000 4.777204 4.471394 6.077592 4.409124 5.908620 9.781706 8.700392 11.144865 7.320701 12.272821 6.343161 13.624065 3.795592 14.778389 2.423815 4.797486 1.397338 2.800053 4.770701 0.000000 4.342831 3.879558 5.794775 4.885886 5.244028 9.391473 8.410789 10.826578 6.938098 11.879038 6.109001 13.288815 3.801496 14.383364 2.423663 4.407944 2.799181 1.397301 4.571414 2.421222 0.000000 5.050312 4.488330 6.378270 5.048316 6.116609 10.116587 9.114258 11.542850 7.654415 12.607433 6.780284 14.010930 4.300676 15.113008 2.799959 5.116431 2.423967 2.424428 5.101800 1.398545 1.398510 0.000000 5.288365 9.770799 9.504223 9.417641 6.997703 1.107276 2.177393 2.176033 2.766132 2.764909 4.178975 4.194000 6.840508 5.188141 7.821881 7.418032 8.556262 8.274878 8.955736 9.614818 9.365882 9.986870 0.000000 5.277357 9.450197 9.141151 9.415119 6.524740 1.107465 2.176984 2.175734 2.765774 2.766301 4.180010 4.195034 6.887833 5.190009 7.899542 7.172987 8.869326 8.126967 8.723063 9.923101 9.267848 10.105776 1.766144 0.000000 4.411906 7.887712 7.147741 7.585900 4.753475 2.175922 1.107662 2.766317 2.179237 4.194065 2.751013 5.192090 5.536157 6.577823 6.852316 5.508292 7.839014 7.327901 6.944645 9.086742 8.651133 9.450141 3.094195 2.538883 0.000000 4.425742 8.269433 7.606313 7.588653 5.384479 2.175783 1.107064 2.765575 2.180180 4.192850 2.749287 5.190513 5.477313 6.575981 6.763134 5.823894 7.483229 7.492556 7.234685 8.749531 8.757156 9.323742 2.540691 3.093664 1.767626 0.000000 6.776153 10.702108 9.932400 10.079905 7.678467 2.176839 2.766108 1.107076 4.195803 2.175800 5.171424 2.767542 7.980922 4.189553 9.231151 8.260675 9.958563 9.862387 9.676397 11.183159 11.097615 11.708855 2.541030 3.093421 3.089681 2.534276 0.000000 6.768192 10.411823 9.587890 10.079583 7.251928 2.176513 2.767203 1.107263 4.196073 2.175741 5.173606 2.768310 8.022780 4.190194 9.297885 8.043056 10.229637 9.739107 9.463390 11.449848 11.015240 11.810725 3.093400 2.538320 2.535936 3.090488 1.766134 0.000000 2.828223 7.047982 7.019044 7.153140 4.367262 2.759694 2.174759 4.187066 1.110453 5.181813 2.178178 6.573750 4.500454 7.677184 5.427138 4.860339 6.484226 5.606538 6.427550 7.518748 6.779064 7.650017 3.085980 2.526163 2.535474 3.094879 4.730826 4.386126 0.000000 2.848410 7.475930 7.491027 7.159911 5.051674 2.758138 2.176675 4.187409 1.109883 5.179800 2.178827 6.572827 4.429254 7.674744 5.313532 5.219065 6.048012 5.818894 6.744028 7.105240 6.911594 7.490609 2.525189 3.081069 3.095569 2.543385 4.389706 4.731276 1.771720 0.000000 7.793326 12.168743 11.729669 11.796458 9.240519 2.767955 4.195280 2.177488 5.190224 1.106936 6.564056 2.175354 9.323548 2.765439 10.348834 9.787640 11.082433 10.772679 11.311524 12.140443 11.859096 12.503835 2.535152 3.090900 4.736548 4.393888 2.541344 3.093867 5.363401 5.060335 0.000000 7.787179 11.914839 11.439671 11.796354 8.889768 2.768396 4.196250 2.177285 5.191142 1.107030 6.566189 2.175253 9.359888 2.765874 10.409077 9.605150 11.327157 10.660914 11.130228 12.387194 11.783127 12.600198 3.089227 2.537029 4.395640 4.736214 3.093732 2.539945 5.063191 5.360027 1.764715 0.000000 2.432523 5.355042 4.791640 5.116507 2.319225 4.211360 2.785183 5.209598 2.189629 6.599252 1.109684 7.707993 3.111526 9.065403 4.489304 2.955966 5.561237 5.021642 4.426924 6.831013 6.400857 7.191377 4.751927 4.409376 2.555684 3.109415 5.389219 5.091617 2.552090 3.111619 6.956992 6.729486 0.000000 2.443860 5.904892 5.462754 5.121537 3.442846 4.212698 2.790165 5.215211 2.185584 6.601915 1.103472 7.713158 2.996878 9.068428 4.339172 3.512957 5.030843 5.248365 4.873759 6.358153 6.530630 7.008587 4.406178 4.752501 3.121617 2.562452 5.096657 5.400620 3.106186 2.547003 6.727341 6.960480 1.786492 0.000000 9.222067 12.942811 12.069948 12.592180 9.772034 4.196732 5.192981 2.769108 6.583958 2.177051 7.671644 1.107667 10.534802 2.167717 11.783517 10.580532 12.678456 12.202907 11.991587 13.875677 13.443971 14.233447 4.736316 4.394969 5.073990 5.371602 3.091597 2.538055 6.703271 6.933006 3.093036 2.538851 7.629671 7.840666 0.000000 9.227058 13.176809 12.344897 12.591698 10.092120 4.196325 5.191795 2.768837 6.583025 2.177185 7.669430 1.107589 10.502115 2.167746 11.730004 10.746236 12.459726 12.300656 12.159751 13.655354 13.510621 14.147997 4.394616 4.736898 5.371890 5.071310 2.537037 3.092375 6.933079 6.703597 2.539824 3.093065 7.830865 7.633650 1.767271 0.000000 2.443897 3.853872 3.988464 2.827049 3.016008 6.763692 5.396160 7.885416 4.373861 9.232290 2.999528 10.398664 1.123031 11.727353 2.175615 2.143813 2.607613 3.456776 2.965873 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1.17429 0.81420 0.72413 0.61280 0.86556 0.88876 0.90740 0.04905 0.15653 0.19279 1.17429 0.81420 0.72429 0.61399 0.86097 0.89118 0.90818 0.05189 0.15546 0.18835 1.17429 0.81421 0.72431 0.61139 0.86654 0.88889 0.90634 0.04744 0.15699 0.19018 1.17427 0.81422 0.72127 0.62377 0.85399 0.89532 0.91688 0.04330 0.14534 0.17020 1.17430 0.81422 0.72533 0.60549 0.86574 0.88794 0.90618 0.04011 0.15342 0.18718 1.17427 0.81414 0.71688 0.78162 0.82681 0.91681 0.93006 0.07381 0.19716 0.26380 1.17429 0.81427 0.72487 0.59933 0.86110 0.89104 0.90811 0.04965 0.15337 0.18364 1.17423 0.81393 0.70202 0.87630 0.88183 0.86443 0.92744 0.13075 0.08948 0.36072 1.17423 0.81433 0.72644 0.67289 0.89421 0.90793 0.91677 0.17422 0.20451 0.22400 1.17433 0.81392 0.75185 0.36533 0.84900 0.82627 0.93563 -0.04135 0.08877 -0.29834 1.17457 0.81377 0.79904 0.31538 0.84530 0.90648 0.73994 0.05586 0.05945 0.12218 1.17437 0.81401 0.75425 0.54459 0.86750 0.82437 0.93574 0.13621 0.17949 0.20513 1.17435 0.81399 0.75309 0.53558 0.87287 0.82930 0.92916 0.12336 0.17663 0.12103 1.17465 0.81371 0.82771 0.26142 0.87727 0.77637 0.72015 0.09478 0.08210 0.07277 1.17438 0.81411 0.75625 0.51424 0.86495 0.82090 0.93600 0.12172 0.17247 0.04569 1.17438 0.81410 0.75653 0.51795 0.85948 0.81722 0.94547 0.07470 0.13918 0.12955 1.17440 0.81413 0.75680 0.52611 0.87402 0.82480 0.91903 0.17498 0.20020 -0.02218 0.51491 0.28807 0.51477 0.28647 0.51427 0.28417 0.51495 0.29016 0.51512 0.29056 0.51492 0.28907 0.51103 0.27186 0.51146 0.27302 0.51499 0.29283 0.51491 0.29217 0.50552 0.20119 0.51223 0.24013 0.51498 0.28772 0.51507 0.28838 0.49613 0.18633 0.51515 0.27171 0.51568 0.26574 0.51510 0.27135 0.51944 0.24265 0.51626 0.22406 0.51861 0.24752 0.51819 0.24795 0.51842 0.24512 1.0524 -2.2253 1.4084 2.8360 -134.5927 -147.7543 -132.0320 13.5604 0.3478 0.8503 3.5336 -9.6279 6.0943 13.5604 0.3478 0.8503 -120.2025 10.8429 -15.9043 -24.6590 -60.3688 -10.5094 -48.4395 1.5931 -2.4298 -0.9096 -18343.0017 -2120.0488 -543.6325 750.5339 261.0173 348.4341 -60.1092 191.2384 -60.6871 -3294.3419 -3022.5990 -424.8202 -52.9807 68.4647 133.4034 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.2415095999998 AuxInfo=1/0/N:14,12,10,8,6,7,22,20,21,9,17,18,11,15,13,16,19,2,3,4,5,1/E:(8,9)(11,12)(18,19,20)/CRV:7.3,8.3,9.3,11.3,12.3,14.3,16.3,21.1/rA:45SFFFO1CCCCCCCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s1s9;s10;s1;s12;s13;s5s13;s15;s15;s2s3s4s16;s17;s18;s20s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.136589 0.000000 5.150186 2.270705 0.000000 4.639335 2.275266 2.265520 0.000000 3.118207 3.066313 2.792791 3.599825 0.000000 5.383112 9.556197 8.388314 8.678454 6.825918 0.000000 4.239668 8.061026 6.845479 7.181375 5.398778 1.545695 0.000000 6.761334 10.534751 9.113695 9.602422 7.833963 1.545387 2.580308 0.000000 2.813420 7.221248 6.402700 6.437535 4.600552 2.575299 1.548150 3.960504 0.000000 7.962081 11.999679 10.640646 11.072981 9.246126 2.581309 3.963622 1.545384 5.156574 0.000000 1.903030 5.703756 4.911528 4.942096 3.219146 3.940633 2.557161 5.137467 1.538026 6.484699 0.000000 9.317457 13.052053 11.516003 12.090785 10.342698 3.965099 5.162787 2.582483 6.505398 1.545847 7.719941 0.000000 1.894459 3.444101 3.720499 2.824505 2.484778 6.811055 5.455037 8.029236 4.288476 9.368756 2.913892 10.608319 0.000000 10.536991 14.488472 13.014150 13.532686 11.733093 5.157644 6.504378 3.960990 7.732864 2.576349 9.045660 1.544085 11.931982 0.000000 2.797823 3.438348 4.542678 3.255296 3.431381 8.097197 6.830650 9.399130 5.530355 10.673699 4.298774 11.974681 1.529217 13.246921 0.000000 2.857587 2.461248 2.456838 2.495699 1.246046 7.139478 5.675204 8.200602 4.764381 9.627299 3.259025 10.754423 1.527854 12.151066 2.501618 0.000000 3.795676 4.107181 5.286389 3.468600 4.720095 8.911809 7.687885 10.208566 6.401792 11.454546 5.245886 12.754549 2.555399 14.005401 1.416340 3.639785 0.000000 3.366125 3.612458 5.096950 4.232122 3.564935 8.696425 7.487505 10.038885 6.135469 11.270724 4.989260 12.604627 2.554691 13.842970 1.419161 3.026424 2.451115 0.000000 4.305628 1.409717 1.405959 1.417459 2.415329 8.360679 6.841786 9.289125 6.100775 10.772396 4.563050 11.795219 2.624210 13.245446 3.194443 1.572845 3.922469 3.795914 0.000000 4.939789 4.810155 6.366492 4.553714 5.800703 10.153769 8.985855 11.499584 7.633622 12.699371 6.544879 14.039019 3.853696 15.250687 2.451338 4.804156 1.411980 2.827501 4.972722 0.000000 4.618008 4.394458 6.209038 5.157120 4.907196 9.965281 8.814877 11.349111 7.411704 12.533840 6.340816 13.902870 3.852415 15.101677 2.452106 4.357427 2.826690 1.411298 4.872377 2.447762 0.000000 5.281293 4.936803 6.772055 5.294926 5.880325 10.635134 9.492181 12.025242 8.080572 13.202223 7.015695 14.576952 4.362338 15.768104 2.833232 5.096515 2.449111 2.449216 5.378233 1.414305 1.414358 0.000000 5.459624 9.916911 8.860430 8.877666 7.329517 1.110007 2.180535 2.180115 2.797097 2.809623 4.229380 4.251712 6.938992 5.273003 8.141004 7.486133 8.814467 8.819428 8.707784 10.018980 10.023197 10.574838 0.000000 5.464363 9.783477 8.767541 9.130874 6.910001 1.109931 2.180211 2.180329 2.805492 2.811145 4.230890 4.254513 7.049576 5.277633 8.247351 7.351378 9.156260 8.677427 8.684203 10.329626 9.908082 10.673887 1.776418 0.000000 4.547319 7.841947 6.503873 7.186667 5.055831 2.180730 1.109567 2.814163 2.184997 4.255299 2.783437 5.287262 5.615977 6.690384 7.032895 5.539449 8.021630 7.576079 6.666830 9.325137 8.944790 9.738970 3.095850 2.531600 0.000000 4.553206 8.012863 6.629596 6.866101 5.621239 2.180051 1.109992 2.805258 2.184690 4.248197 2.789704 5.275745 5.485430 6.679230 6.918085 5.723366 7.639326 7.749166 6.701662 8.990685 9.083619 9.641844 2.537748 3.095277 1.777766 0.000000 6.959001 10.495959 8.951682 9.366516 7.987550 2.180670 2.808786 1.110342 4.247709 2.179660 5.254917 2.809246 8.046841 4.247643 9.459320 8.231926 10.167990 10.232210 9.184502 11.499065 11.555440 12.139623 2.535896 3.096084 3.139932 2.576018 0.000000 6.963834 10.371687 8.861603 9.608506 7.606061 2.180715 2.809661 1.110181 4.254175 2.179957 5.257453 2.811898 8.143779 4.251639 9.552295 8.111178 10.466907 10.111339 9.163870 11.771894 11.456933 12.227171 3.095935 2.535558 2.586929 3.127966 1.776254 0.000000 2.963602 7.520443 6.893676 7.035447 4.726242 2.802882 2.181242 4.248519 1.108445 5.274795 2.175420 6.685771 4.656951 7.813117 5.746553 5.077070 6.735796 6.107737 6.537922 7.863822 7.333567 8.129787 3.118811 2.575694 2.537099 3.097522 4.782137 4.447762 0.000000 2.965335 7.690079 7.004575 6.698693 5.319935 2.809876 2.184633 4.249224 1.107922 5.277069 2.177021 6.684018 4.490024 7.811669 5.597083 5.269068 6.267070 6.313648 6.564973 7.455992 7.494968 8.005490 2.574418 3.139582 3.099780 2.537570 4.437649 4.788326 1.779544 0.000000 8.013778 12.289102 11.017174 11.230242 9.623967 2.809930 4.251881 2.181065 5.270743 1.110311 6.664197 2.179536 9.462209 2.800772 10.706853 9.887250 11.378923 11.365602 11.044297 12.591693 12.579547 13.153376 2.581013 3.134122 4.789523 4.443121 2.536628 3.096180 5.448782 5.155382 0.000000 8.020893 12.184985 10.945311 11.434501 9.311781 2.812402 4.254331 2.181185 5.278683 1.110282 6.668508 2.179703 9.547224 2.803915 10.791811 9.789004 11.649518 11.259840 11.028838 12.844236 12.492220 13.237310 3.135775 2.585406 4.448017 4.785489 3.096101 2.535434 5.161044 5.463122 1.776010 0.000000 2.471824 5.356081 4.412759 4.928818 2.566766 4.270093 2.834167 5.308009 2.196396 6.711567 1.102551 7.853415 3.163883 9.226695 4.565455 2.979573 5.681026 5.066523 4.270594 6.956700 6.464668 7.293619 4.799547 4.453435 2.607253 3.167875 5.492327 5.194133 2.535907 3.104427 7.060361 6.832990 0.000000 2.475899 5.600923 4.592276 4.433896 3.559293 4.269632 2.832268 5.303663 2.192155 6.708151 1.105941 7.846893 2.914191 9.220215 4.377736 3.306027 5.112749 5.320418 4.318660 6.489643 6.653671 7.156923 4.454822 4.801409 3.160998 2.610326 5.186193 5.488174 3.101738 2.530861 6.827882 7.061876 1.804450 0.000000 9.465514 12.921407 11.318274 12.096195 10.171638 4.252636 5.281100 2.810323 6.688154 2.178535 7.800473 1.109283 10.695579 2.181812 12.095534 10.686850 12.962488 12.662647 11.697429 14.263139 13.991234 14.744173 4.785663 4.446374 5.170034 5.454273 3.132370 2.583110 6.813922 7.038827 3.093547 2.532363 7.777197 7.973019 0.000000 9.456713 13.015314 11.382958 11.899077 10.454088 4.248882 5.275832 2.807208 6.679223 2.178498 7.793426 1.109338 10.616357 2.181816 12.016679 10.772922 12.716926 12.753749 11.707641 14.033418 14.066431 14.666165 4.440902 4.784809 5.462660 5.152758 2.576743 3.131276 7.032110 6.800745 2.534585 3.093648 7.973879 7.762901 1.774693 0.000000 2.468394 3.797764 3.737510 2.446948 3.223194 6.800564 5.430304 7.938963 4.404637 9.297997 3.061607 10.483759 1.105521 11.826429 2.159014 2.147074 2.613906 3.451331 2.760820 4.022793 4.609563 4.838889 6.840463 7.203014 5.701221 5.243340 7.809002 8.129860 5.002087 4.464141 9.327439 9.599865 3.492637 2.658102 10.629377 10.380532 0.000000 10.616250 14.763180 13.354093 13.694232 12.068578 5.315492 6.720528 4.283346 7.849186 2.844149 9.212722 2.198135 12.043072 1.106492 13.312554 12.393684 13.982050 13.960402 13.500774 15.200460 15.180460 15.767755 5.196451 5.498409 7.076305 6.837976 4.469509 4.815493 7.973142 7.770736 2.615481 3.168632 9.519520 9.342878 3.108188 2.547082 11.885607 0.000000 11.477264 15.245934 13.671548 14.272428 12.523125 6.097846 7.359228 4.780762 8.664365 3.539842 9.915516 2.204538 12.803657 1.105610 14.156147 12.956448 14.916282 14.773167 13.987846 16.187356 16.055529 16.726436 6.263062 6.267159 7.469509 7.457129 4.936272 4.939853 8.784371 8.781591 3.818235 3.819518 10.046685 10.039124 2.529045 2.530681 12.668229 1.787295 0.000000 10.621904 14.678629 13.297819 13.865699 11.821750 5.316414 6.723037 4.284111 7.854699 2.842226 9.216914 2.198144 12.111544 1.106502 13.382142 12.316951 14.205041 13.874491 13.490640 15.411853 15.108013 15.838410 5.493370 5.202132 6.850216 7.068113 4.812667 4.475539 7.777735 7.978841 3.160804 2.616732 9.352788 9.517724 2.548784 3.108266 12.103190 1.785730 1.787252 0.000000 4.002450 4.496049 5.303115 3.267651 5.086423 8.717785 7.495491 9.948331 6.313972 11.200709 5.185804 12.453719 2.757282 13.713665 2.179365 3.913474 1.095990 3.444174 4.054449 2.178271 3.922680 3.442303 8.553255 9.086793 7.909606 7.299623 9.797425 10.267735 6.811927 6.084261 11.073228 11.493953 5.733603 4.837614 12.710573 12.328484 2.353375 13.646772 14.597895 13.993068 0.000000 3.241790 3.676297 4.970550 4.600577 2.984678 8.315463 7.120351 9.630607 5.818508 10.857391 4.709721 12.173219 2.754642 13.410455 2.181814 2.842671 3.443684 1.096085 3.842125 3.923532 2.178796 3.443017 8.554100 8.202699 7.082410 7.497095 9.909572 9.609161 5.656198 6.160708 11.040870 10.774965 4.595910 5.216004 12.156507 12.389673 3.813643 13.599470 14.330424 13.383881 4.348794 0.000000 5.809182 5.598735 7.103701 5.111018 6.786039 10.862797 9.724849 12.193547 8.398416 13.371184 7.352701 14.701791 4.728949 15.896128 3.442231 5.723892 2.175051 3.922861 5.746228 1.095362 3.441315 2.180122 10.648521 11.096276 10.132989 9.651279 12.130390 12.526424 8.695743 8.121147 13.197574 13.565358 7.840792 7.193008 14.979232 14.644389 4.703379 15.789159 16.829325 16.099873 2.505242 5.018883 0.000000 5.319232 4.954235 6.851541 6.043810 5.390792 10.549367 9.443852 11.941623 8.038685 13.092021 7.028823 14.471319 4.727580 15.642631 3.443504 5.049364 3.922014 2.174354 5.591303 3.440948 1.095325 2.179625 10.656760 10.392309 9.505443 9.805561 12.226210 11.997580 7.830785 8.185749 13.178213 12.969578 7.054081 7.455196 14.517724 14.701636 5.578794 15.756197 16.604708 15.581228 5.018003 2.506175 4.347486 0.000000 6.321079 5.790416 7.740664 6.251420 6.906740 11.653142 10.545420 13.064002 9.111722 14.210898 8.087760 15.604853 5.457843 16.769816 3.928747 6.156567 3.441430 3.441762 6.361416 2.179878 2.180660 1.095516 11.564862 11.661641 10.802972 10.710276 13.193179 13.279228 9.120802 9.003350 14.138214 14.221732 8.367422 8.241386 15.785654 15.707878 5.913392 16.749214 17.741876 16.820161 4.346789 4.348051 2.511774 2.512148 0.000000 0.4771541 0.0706788 0.0647464 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= 245 245 246 247 247 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 16653 NPrTT= 83151 LenC2= 12129 LenP2D= 36745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 9.78D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 245 246 246 246 247 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1432.52407310528 -1432.52796636659 -0.003893261303 -1432.90148230708 -0.373515940490 -1432.90420654540 -0.002724238325 -1433.02568661527 -0.121480069868 -1433.03813414471 -0.012447529438 -1433.03863840810 -0.000504263396 -1433.03870660941 -0.000068201309 -1433.03871191564 -0.000005306225 -1433.03880396004 -0.000092044401 -1433.03880416051 -0.000000200473 -1433.03880415922 0.000000001290 -1433.03880427476 -0.000000115538 -1433.03880429523 -0.000000020464 -1433.03880429575 -0.000000000528 -1433.03880429580 -0.000000000046 -1433.03880429579 0.000000000005 -1433.03880430 17 1.428378469270e+03 -7.189038683821e+03 2.417846435347e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.14038840e-01 -8.75483746e-01 5.54110185e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 9 9 9 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007851308 -0.027393482 -0.011853206 -0.042834962 -0.027220202 -0.052297809 0.022439165 0.065111849 -0.009458546 -0.012523417 -0.022698925 0.069375510 0.052977226 0.038452205 -0.042052438 0.000121451 0.004647590 0.002617021 -0.000890722 -0.003329333 -0.002896158 -0.000227103 -0.005021088 -0.003136081 0.007287977 -0.000004896 0.001406024 0.001473000 0.004944339 0.002783858 0.010620867 0.015558745 0.001615724 0.001023479 -0.000288979 -0.000310674 -0.000901187 0.001144296 0.010639240 0.006003956 0.001644939 0.000798073 -0.006809711 0.004443628 0.010122429 -0.057336888 -0.019946109 0.038992337 0.000449658 0.000117220 0.003461719 0.001537180 0.003048790 -0.006313507 0.027480502 -0.009871636 -0.005868039 -0.005118300 -0.004628205 0.008583002 -0.001625926 -0.001386545 -0.009844406 -0.008149281 -0.006231551 -0.002096944 -0.000011263 -0.000838511 0.001764324 -0.000112220 0.001104151 -0.001427093 0.000020843 0.000486760 -0.001475556 0.000084782 -0.001078626 0.001736497 0.000038257 -0.001014045 0.001796639 -0.000045241 0.000905376 -0.001692365 -0.000979814 0.001823849 0.001058759 -0.000738268 0.001379146 0.000923444 0.000026180 -0.001169172 0.001911935 -0.000036781 0.001044145 -0.001874644 0.001506149 -0.005488490 0.000657729 -0.000023994 -0.002565794 0.002154338 -0.000906121 0.000557460 -0.001001082 -0.000857310 -0.000586954 0.001102673 -0.003343722 -0.000018541 -0.008429905 -0.000667975 -0.006092054 0.003101092 0.006460666 0.002548026 0.001361970 -0.000843807 -0.000376417 -0.006745274 0.002003270 0.001729062 0.004228576 0.002468942 0.001776261 -0.001998610 -0.002169819 -0.001910169 0.003100597 -0.001196067 -0.000636719 -0.003708965 -0.003524959 -0.002671394 -0.000812212 0.069375510 0.015002462 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1433.07227202697 -1433.07232081504 -0.000048788064 -1433.07231869448 0.000002120558 -1433.07232136834 -0.000002673858 -1433.07232140335 -0.000000035010 -1433.07232143261 -0.000000029258 -1433.07232143369 -0.000000001088 -1433.07232143383 -0.000000000137 -1433.07232143381 0.000000000020 -1433.07232143 9 1.426859515031e+03 -7.103959106791e+03 2.376252653729e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367106. IVT= 247156 IEndB= 247156 NGot= 939524096 MDV= 229555291 LenX= 229555291 LenY= 229479774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 -88.087134 -24.323192 -24.320276 -24.319994 -18.813623 -10.166461 -10.044469 -9.970448 -9.942821 -9.928301 -9.923682 -9.921641 -9.921593 -9.921195 -9.920306 -9.903773 -9.896764 -9.891225 -9.888152 -9.887783 -9.886197 -9.878941 -7.687665 -5.711530 -5.706504 -5.696081 -1.207052 -1.130497 -1.129492 -1.012117 -0.803364 -0.761539 -0.738845 -0.719803 -0.696711 -0.691244 -0.690145 -0.667133 -0.639975 -0.608269 -0.577666 -0.565572 -0.560043 -0.543728 -0.533125 -0.532786 -0.526343 -0.517676 -0.510639 -0.487632 -0.471398 -0.436714 -0.435679 -0.423306 -0.416854 -0.412780 -0.408534 -0.403387 -0.403114 -0.393804 -0.388896 -0.386041 -0.380322 -0.379924 -0.378394 -0.373904 -0.363679 -0.360914 -0.359637 -0.352272 -0.349939 -0.338140 -0.325882 -0.320283 -0.317946 -0.315580 -0.311042 -0.295149 -0.294028 -0.284763 -0.280445 -0.280124 -0.273229 -0.264427 -0.256473 -0.241405 -0.235623 -0.199773 -0.130207 -0.061306 -0.051430 -0.014716 0.017054 0.025669 0.037517 0.053969 0.074711 0.079821 0.083157 0.088246 0.089452 0.093625 0.111733 0.116714 0.119003 0.123504 0.127143 0.130678 0.136362 0.138937 0.144883 0.148539 0.154425 0.158769 0.160993 0.162406 0.173480 0.174851 0.180514 0.182774 0.184732 0.193027 0.194795 0.199349 0.202332 0.209468 0.213581 0.220237 0.224812 0.231430 0.235367 0.240749 0.249859 0.254238 0.258277 0.264343 0.268325 0.274899 0.278840 0.286645 0.289070 0.297294 0.300379 0.304745 0.309678 0.316316 0.317035 0.323272 0.325944 0.331518 0.340145 0.347667 0.353441 0.358313 0.364187 0.364481 0.369034 0.384342 0.387004 0.392533 0.398355 0.400860 0.407244 0.412957 0.423955 0.428170 0.443238 0.445807 0.452455 0.469519 0.473398 0.475829 0.483350 0.493338 0.498754 0.510101 0.515783 0.521125 0.535574 0.552959 0.567901 0.586858 0.595143 0.608712 0.618547 0.626541 0.639886 0.656982 0.682193 0.690586 0.706422 0.718183 0.744493 0.762554 0.769912 0.790450 0.821997 0.825333 0.845087 0.863683 0.866737 0.889890 0.899359 0.901607 0.906155 0.934525 0.939054 0.950677 0.956323 0.962034 0.972626 0.979089 0.980152 0.996816 1.000961 1.009411 1.014296 1.029637 1.040899 1.057591 1.083932 1.084813 1.093127 1.095567 1.108610 1.119238 1.126777 1.133369 1.151447 1.158070 1.160137 1.165332 1.170431 1.186679 1.195266 1.221677 1.236481 1.257227 1.304386 1.327131 1.365894 1.417405 1.489742 1.528090 1.674010 1.812817 1.838243 2.134243 5.159901 5.165090 5.303639 7.427510 22.237432 22.330848 22.467201 22.482577 22.530165 22.542380 22.545205 22.583893 22.611436 22.617501 22.644294 22.653678 22.665808 22.669213 22.678253 22.686690 22.760911 41.503364 52.897359 52.913163 53.028575 191.671225 121.096205 37.166664 37.166815 37.166699 29.116108 15.964456 15.954685 15.955849 15.955367 15.957132 15.954718 15.954798 15.955501 15.956060 15.955822 15.957875 15.958171 15.958138 15.958154 15.958957 15.958270 15.957722 18.393383 17.452765 17.460538 17.474406 3.296762 3.873624 3.872553 2.690245 1.508137 1.617740 1.390658 1.428517 1.969099 1.680117 1.665498 1.647000 1.737240 1.906713 1.937385 1.446758 1.654016 1.976555 2.423947 1.976577 2.182309 1.331435 1.214460 1.366502 1.352665 1.109142 1.223523 2.008372 1.039820 1.521939 2.376962 2.738179 2.474099 1.487333 1.062941 1.520671 1.315248 2.848532 2.258524 2.340257 2.011449 1.973914 3.457204 1.126577 1.281130 1.107175 1.416177 1.195769 1.198393 1.326395 1.465007 1.280576 1.087526 1.685698 1.049971 1.181344 1.015305 1.575716 2.251493 1.152157 1.480885 1.872584 2.266959 1.596634 1.430927 2.128780 2.443844 3.904622 3.143577 2.743633 1.437098 1.179421 1.526097 1.339362 1.083623 1.088329 1.159443 1.194189 1.244318 1.342141 1.455924 1.397298 1.381116 1.484779 1.280779 0.976450 1.239526 1.213114 1.334905 0.985278 1.199414 1.359298 0.990838 1.536220 1.468687 1.164086 1.100105 1.342804 1.194011 1.422818 1.152336 1.333918 1.454617 1.480538 1.312620 1.672806 1.564207 1.384378 1.599083 1.686289 1.446611 1.539850 1.263080 1.360036 1.231259 1.661539 1.273297 1.115650 1.347815 1.773101 1.562772 1.653877 1.463391 1.790871 1.635973 1.637503 1.717857 1.604978 1.755520 1.610667 1.790242 1.683865 1.830035 1.846251 1.767849 1.824797 2.058948 1.962669 2.379403 1.904437 1.841263 2.310671 2.480191 2.085009 2.196227 1.896683 2.097021 2.673867 2.330142 2.359294 2.260588 2.287865 1.317558 2.275901 2.181859 2.234164 2.023651 3.387132 2.289050 2.072908 2.055611 2.106151 2.434277 2.558651 2.591899 2.740072 2.602109 3.180629 2.719247 2.803234 2.753340 2.815405 3.048687 2.803618 2.962144 2.986253 2.937319 2.940332 2.991625 3.119746 3.128828 2.996333 3.180480 3.131895 3.097157 3.195879 2.442996 3.099862 3.195282 3.109945 3.097676 3.172595 3.002665 2.591504 2.646411 2.843171 2.866515 2.936642 2.755775 3.069268 3.190432 2.636541 2.688150 2.889652 2.550532 2.618893 2.593970 2.584544 2.748293 2.621046 2.860858 2.827845 2.761041 2.807866 2.919221 2.771738 2.942185 2.816253 5.185039 6.318575 6.355328 6.453893 13.849334 13.874401 13.867509 29.736432 57.408559 57.397727 57.396390 57.415247 57.405414 57.406830 57.414345 57.411786 57.402387 57.403883 57.392863 57.389456 57.379884 57.394935 57.375451 57.371607 57.381678 105.842147 135.440022 135.437998 135.433723 495.216116 1.426859515031D+03 PT5526.400S 2017-09-19T13:51:50.000+02:00 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 43 44 45 S F F F O 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 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9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74108 1.22729 0.97857 1.00764 1.07868 0.87693 1.78759 1.79839 1.80803 0.21288 0.21141 0.20973 0.55690 0.69339 0.81888 0.31069 0.61734 0.82613 1.13105 0.86122 1.03351 0.91203 1.14549 1.40507 1.35327 0.34405 0.49178 0.46527 1.13104 0.86122 1.03340 0.90999 1.35568 1.14189 1.40892 0.46159 0.34158 0.49539 1.13103 0.86123 1.03109 0.91261 1.39887 1.38357 1.12545 0.49462 0.48355 0.33813 1.13260 0.85902 0.98625 0.86648 1.02666 1.29133 1.03206 0.31914 0.37502 0.23753 1.17431 0.81422 0.72376 0.61996 0.85631 0.88277 0.91256 0.04739 0.14826 0.19713 1.17431 0.81422 0.72411 0.62065 0.85325 0.88368 0.91361 0.04999 0.14542 0.19095 1.17431 0.81422 0.72386 0.61879 0.85883 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0.06214 1.17442 0.81413 0.75671 0.52589 0.87490 0.79515 0.93431 0.05997 0.15966 0.12009 1.17443 0.81415 0.75742 0.53746 0.89251 0.79870 0.90638 0.16602 0.20652 -0.01820 0.51354 0.29380 0.51344 0.29200 0.51312 0.28909 0.51336 0.29525 0.51351 0.29727 0.51348 0.29525 0.51162 0.27504 0.51177 0.27572 0.51348 0.29867 0.51344 0.29760 0.50964 0.20554 0.51113 0.24438 0.51412 0.29022 0.51414 0.29106 0.50389 0.18892 0.51094 0.27938 0.51135 0.27280 0.51090 0.27900 0.51541 0.24710 0.51331 0.22451 0.51526 0.25222 0.51503 0.25257 0.51516 0.25059 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S F F F O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.238438 -0.142736 -0.140705 -0.160144 -0.126100 -0.376667 -0.370190 -0.371662 -0.349431 -0.352639 -0.674114 -0.356503 -0.786268 -0.695699 0.523462 0.220234 -0.419995 -0.341095 0.325967 -0.214511 -0.215217 -0.235413 0.192657 0.194557 0.197790 0.191388 0.189218 0.191270 0.213343 0.212515 0.187844 0.188964 0.284813 0.244493 0.195659 0.194799 0.307197 0.209684 0.215856 0.210104 0.237487 0.262185 0.232522 0.232400 0.234247 0.00000 3.21492767e-01 -9.30904298e-01 5.07426967e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8172 -2.3661 1.2898 2.8160 -126.7463 -148.9659 -135.4862 13.7718 0.8695 -1.2171 10.3199 -11.8998 1.5799 13.7718 0.8695 -1.2171 -162.9965 36.6067 -20.5950 -25.0103 -58.2591 -22.0163 -44.9127 2.5220 -2.9061 4.7633 -18578.3346 -2091.3976 -653.4844 618.0810 284.5032 121.8640 -129.7826 192.1044 -117.8051 -3415.0839 -3128.0835 -442.1847 -79.6328 49.4364 75.7958 0 -1433.0723214 4.773E-9 5.475E-5 7.6725587,-8.8471759,1.1746172,10.2389784,0.6464366,-0.9049061 C01 [X(C17H23F3O1S1)] 0.3214928 -0.9309043 0.507427 @ -0.000008795 -0.000007157 -0.000017103 0.000192609 0.000023758 0.000116562 0.000028087 0.000136266 0.000040467 0.000032707 0.000126988 -0.000159250 -0.000039413 -0.000078777 0.000075881 -0.000002266 0.000003437 0.000000362 0.000014443 0.000004545 -0.000000108 0.000001627 -0.000006220 0.000008054 -0.000058221 0.000031641 0.000020735 -0.000001756 0.000007294 -0.000002337 0.000088287 -0.000041140 0.000002799 -0.000003123 -0.000021554 0.000004090 -0.000168760 0.000000980 0.000005641 -0.000016332 -0.000003331 -0.000003550 0.000129020 0.000023517 0.000106110 0.000048177 0.000139203 -0.000041651 -0.000017142 -0.000006922 -0.000037301 -0.000048429 -0.000004125 -0.000025818 -0.000228755 -0.000342844 -0.000011391 0.000006159 0.000004449 -0.000014063 0.000018225 0.000017120 -0.000015835 0.000002653 0.000004753 0.000009107 0.000002872 -0.000001882 -0.000003185 -0.000004290 -0.000002937 -0.000002731 0.000001373 0.000001612 0.000002230 -0.000000611 -0.000005002 -0.000006288 -0.000000146 -0.000003283 -0.000006071 0.000002778 -0.000002064 0.000001763 0.000007410 -0.000007483 -0.000005846 0.000000611 0.000003274 -0.000005854 0.000001250 -0.000003632 -0.000002675 -0.000001334 -0.000003429 0.000001172 -0.000008955 0.000015514 0.000007371 -0.000018727 0.000000953 -0.000005598 0.000004193 0.000000191 0.000002117 0.000002147 -0.000002685 -0.000003680 0.000035083 -0.000001728 -0.000031911 0.000005216 -0.000000125 -0.000004154 0.000000142 -0.000009969 -0.000001146 0.000001955 0.000001041 0.000007514 -0.000001221 -0.000001799 -0.000006679 0.000008097 0.000000091 -0.000000351 -0.000005367 0.000000346 -0.000004551 -0.000001186 0.000004608 0.000003897 -0.000000297 0.000006510 0.000003255 309.2415095999998 AuxInfo=1/0/N:14,12,10,8,6,7,22,20,21,9,17,18,11,15,13,16,19,2,3,4,5,1/E:(8,9)(11,12)(18,19,20)/CRV:7.3,8.3,9.3,11.3,12.3,14.3,16.3,21.1/rA:45SFFFO1CCCCCCCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s1s9;s10;s1;s12;s13;s5s13;s15;s15;s2s3s4s16;s17;s18;s20s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000181403 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C17H23F3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 309.2415095999998 0 1 AuxInfo=1/0/N:14,12,10,8,6,7,22,20,21,9,17,18,11,15,13,16,19,2,3,4,5,1/E:(8,9)(11,12)(18,19,20)/CRV:7.3,8.3,9.3,11.3,12.3,14.3,16.3,21.1/rA:45SFFFO1CCCCCCCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s1s9;s10;s1;s12;s13;s5s13;s15;s15;s2s3s4s16;s17;s18;s20s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26794.inp" -scrdir="/scratch/" chk=000181403-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 000181403 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 32 19 19 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000311 0.000073 0.109923 0.025574 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.153493e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1867.7746213320 274 632 274 88 88 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.2415095999998 AuxInfo=1/0/N:14,12,10,8,6,7,22,20,21,9,17,18,11,15,13,16,19,2,3,4,5,1/E:(8,9)(11,12)(18,19,20)/CRV:7.3,8.3,9.3,11.3,12.3,14.3,16.3,21.1/rA:45SFFFO1CCCCCCCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s1s9;s10;s1;s12;s13;s5s13;s15;s15;s2s3s4s16;s17;s18;s20s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.136590 0.000000 5.150187 2.270705 0.000000 4.639335 2.275266 2.265519 0.000000 3.118207 3.066314 2.792791 3.599824 0.000000 5.383112 9.556198 8.388314 8.678454 6.825919 0.000000 4.239668 8.061027 6.845479 7.181375 5.398778 1.545695 0.000000 6.761334 10.534752 9.113695 9.602421 7.833963 1.545387 2.580308 0.000000 2.813420 7.221247 6.402700 6.437535 4.600551 2.575300 1.548150 3.960505 0.000000 7.962080 11.999680 10.640646 11.072981 9.246125 2.581309 3.963622 1.545384 5.156574 0.000000 1.903030 5.703756 4.911527 4.942095 3.219145 3.940633 2.557162 5.137467 1.538026 6.484699 0.000000 9.317456 13.052053 11.516002 12.090784 10.342698 3.965099 5.162787 2.582482 6.505398 1.545848 7.719941 0.000000 1.894459 3.444101 3.720499 2.824505 2.484777 6.811056 5.455038 8.029236 4.288476 9.368756 2.913892 10.608319 0.000000 10.536991 14.488472 13.014150 13.532686 11.733093 5.157644 6.504378 3.960990 7.732865 2.576349 9.045660 1.544086 11.931982 0.000000 2.797823 3.438348 4.542677 3.255295 3.431380 8.097197 6.830650 9.399130 5.530354 10.673699 4.298774 11.974680 1.529216 13.246921 0.000000 2.857588 2.461248 2.456838 2.495699 1.246045 7.139479 5.675205 8.200602 4.764380 9.627299 3.259025 10.754422 1.527854 12.151066 2.501618 0.000000 3.795676 4.107181 5.286389 3.468599 4.720095 8.911809 7.687885 10.208566 6.401791 11.454546 5.245886 12.754548 2.555399 14.005401 1.416340 3.639785 0.000000 3.366125 3.612458 5.096950 4.232122 3.564935 8.696425 7.487505 10.038885 6.135468 11.270724 4.989260 12.604626 2.554691 13.842969 1.419161 3.026424 2.451115 0.000000 4.305628 1.409717 1.405958 1.417459 2.415328 8.360680 6.841786 9.289125 6.100774 10.772396 4.563049 11.795218 2.624210 13.245445 3.194443 1.572845 3.922470 3.795915 0.000000 4.939789 4.810155 6.366492 4.553715 5.800703 10.153769 8.985855 11.499584 7.633622 12.699371 6.544879 14.039018 3.853696 15.250687 2.451339 4.804157 1.411980 2.827501 4.972723 0.000000 4.618008 4.394458 6.209038 5.157120 4.907196 9.965281 8.814877 11.349111 7.411703 12.533839 6.340816 13.902869 3.852415 15.101677 2.452106 4.357427 2.826690 1.411298 4.872377 2.447762 0.000000 5.281292 4.936802 6.772054 5.294926 5.880325 10.635134 9.492181 12.025241 8.080571 13.202222 7.015695 14.576951 4.362337 15.768104 2.833232 5.096515 2.449111 2.449215 5.378234 1.414305 1.414358 0.000000 5.459625 9.916912 8.860430 8.877666 7.329518 1.110007 2.180536 2.180115 2.797099 2.809623 4.229381 4.251711 6.938993 5.273003 8.141004 7.486133 8.814467 8.819428 8.707784 10.018980 10.023197 10.574838 0.000000 5.464362 9.783477 8.767541 9.130874 6.910001 1.109931 2.180211 2.180329 2.805492 2.811145 4.230890 4.254513 7.049576 5.277633 8.247350 7.351378 9.156260 8.677427 8.684202 10.329626 9.908081 10.673886 1.776418 0.000000 4.547319 7.841947 6.503872 7.186667 5.055830 2.180731 1.109568 2.814164 2.184997 4.255299 2.783437 5.287262 5.615977 6.690384 7.032895 5.539449 8.021630 7.576078 6.666829 9.325136 8.944789 9.738970 3.095850 2.531600 0.000000 4.553206 8.012864 6.629596 6.866100 5.621239 2.180052 1.109992 2.805259 2.184691 4.248197 2.789704 5.275745 5.485430 6.679230 6.918085 5.723367 7.639325 7.749166 6.701661 8.990685 9.083619 9.641844 2.537749 3.095278 1.777766 0.000000 6.959000 10.495959 8.951682 9.366515 7.987550 2.180670 2.808785 1.110342 4.247709 2.179660 5.254917 2.809245 8.046841 4.247643 9.459319 8.231926 10.167990 10.232210 9.184502 11.499064 11.555439 12.139622 2.535895 3.096084 3.139932 2.576017 0.000000 6.963834 10.371688 8.861603 9.608506 7.606061 2.180715 2.809661 1.110181 4.254175 2.179957 5.257453 2.811897 8.143779 4.251638 9.552294 8.111178 10.466907 10.111339 9.163870 11.771894 11.456933 12.227171 3.095935 2.535558 2.586930 3.127966 1.776253 0.000000 2.963602 7.520443 6.893676 7.035447 4.726242 2.802883 2.181243 4.248519 1.108445 5.274795 2.175421 6.685770 4.656951 7.813117 5.746552 5.077070 6.735795 6.107736 6.537922 7.863822 7.333566 8.129786 3.118812 2.575694 2.537099 3.097522 4.782137 4.447763 0.000000 2.965335 7.690079 7.004575 6.698693 5.319934 2.809876 2.184633 4.249225 1.107922 5.277069 2.177021 6.684018 4.490024 7.811670 5.597083 5.269068 6.267069 6.313648 6.564973 7.455992 7.494967 8.005489 2.574418 3.139582 3.099779 2.537570 4.437648 4.788326 1.779544 0.000000 8.013778 12.289103 11.017174 11.230242 9.623967 2.809929 4.251881 2.181064 5.270744 1.110310 6.664197 2.179536 9.462209 2.800772 10.706853 9.887250 11.378923 11.365602 11.044297 12.591693 12.579546 13.153376 2.581013 3.134122 4.789523 4.443122 2.536628 3.096179 5.448782 5.155383 0.000000 8.020893 12.184985 10.945311 11.434501 9.311781 2.812401 4.254331 2.181185 5.278683 1.110282 6.668508 2.179703 9.547224 2.803915 10.791811 9.789004 11.649517 11.259840 11.028838 12.844236 12.492220 13.237309 3.135775 2.585407 4.448018 4.785490 3.096101 2.535434 5.161045 5.463122 1.776009 0.000000 2.471825 5.356082 4.412759 4.928818 2.566766 4.270094 2.834167 5.308009 2.196396 6.711567 1.102551 7.853414 3.163883 9.226695 4.565455 2.979573 5.681026 5.066523 4.270593 6.956701 6.464668 7.293619 4.799548 4.453435 2.607252 3.167875 5.492326 5.194133 2.535908 3.104427 7.060361 6.832990 0.000000 2.475898 5.600923 4.592275 4.433896 3.559293 4.269633 2.832268 5.303664 2.192155 6.708151 1.105940 7.846892 2.914191 9.220216 4.377736 3.306027 5.112748 5.320418 4.318660 6.489643 6.653670 7.156923 4.454823 4.801409 3.160997 2.610326 5.186193 5.488174 3.101738 2.530861 6.827882 7.061876 1.804449 0.000000 9.465514 12.921407 11.318274 12.096195 10.171637 4.252635 5.281099 2.810323 6.688154 2.178535 7.800473 1.109283 10.695578 2.181812 12.095533 10.686850 12.962488 12.662647 11.697428 14.263139 13.991233 14.744172 4.785663 4.446374 5.170033 5.454272 3.132370 2.583110 6.813922 7.038827 3.093547 2.532363 7.777197 7.973019 0.000000 9.456713 13.015314 11.382958 11.899077 10.454088 4.248882 5.275831 2.807209 6.679224 2.178499 7.793426 1.109338 10.616357 2.181816 12.016679 10.772923 12.716926 12.753749 11.707641 14.033418 14.066430 14.666164 4.440902 4.784810 5.462660 5.152758 2.576744 3.131276 7.032111 6.800745 2.534585 3.093649 7.973879 7.762902 1.774693 0.000000 2.468394 3.797765 3.737510 2.446948 3.223194 6.800565 5.430304 7.938963 4.404637 9.297997 3.061607 10.483759 1.105522 11.826429 2.159013 2.147075 2.613906 3.451331 2.760820 4.022793 4.609563 4.838888 6.840464 7.203014 5.701221 5.243340 7.809002 8.129861 5.002087 4.464141 9.327439 9.599865 3.492637 2.658102 10.629377 10.380532 0.000000 10.616250 14.763181 13.354092 13.694232 12.068577 5.315491 6.720528 4.283345 7.849187 2.844149 9.212722 2.198135 12.043073 1.106492 13.312554 12.393684 13.982049 13.960402 13.500774 15.200460 15.180459 15.767755 5.196450 5.498409 7.076305 6.837976 4.469509 4.815492 7.973142 7.770736 2.615481 3.168632 9.519519 9.342878 3.108189 2.547082 11.885607 0.000000 11.477263 15.245934 13.671548 14.272427 12.523125 6.097845 7.359228 4.780762 8.664365 3.539842 9.915516 2.204539 12.803657 1.105610 14.156146 12.956448 14.916282 14.773167 13.987846 16.187356 16.055529 16.726436 6.263062 6.267159 7.469509 7.457129 4.936272 4.939852 8.784371 8.781592 3.818235 3.819518 10.046685 10.039124 2.529046 2.530681 12.668229 1.787295 0.000000 10.621904 14.678629 13.297819 13.865699 11.821750 5.316414 6.723037 4.284111 7.854700 2.842226 9.216914 2.198145 12.111544 1.106501 13.382142 12.316952 14.205041 13.874491 13.490640 15.411853 15.108013 15.838410 5.493370 5.202133 6.850216 7.068114 4.812668 4.475539 7.777735 7.978841 3.160804 2.616732 9.352789 9.517724 2.548785 3.108267 12.103190 1.785730 1.787252 0.000000 4.002450 4.496048 5.303114 3.267651 5.086422 8.717786 7.495491 9.948330 6.313971 11.200709 5.185803 12.453718 2.757282 13.713664 2.179365 3.913474 1.095990 3.444174 4.054449 2.178272 3.922680 3.442303 8.553255 9.086793 7.909606 7.299622 9.797424 10.267734 6.811926 6.084260 11.073227 11.493953 5.733603 4.837614 12.710572 12.328484 2.353375 13.646772 14.597895 13.993068 0.000000 3.241790 3.676298 4.970551 4.600578 2.984678 8.315464 7.120351 9.630607 5.818508 10.857391 4.709722 12.173219 2.754642 13.410455 2.181814 2.842671 3.443684 1.096085 3.842125 3.923532 2.178795 3.443017 8.554101 8.202699 7.082410 7.497095 9.909572 9.609161 5.656198 6.160708 11.040870 10.774965 4.595911 5.216004 12.156507 12.389674 3.813644 13.599470 14.330424 13.383881 4.348794 0.000000 5.809182 5.598734 7.103701 5.111018 6.786039 10.862798 9.724849 12.193547 8.398416 13.371184 7.352701 14.701790 4.728949 15.896128 3.442231 5.723893 2.175051 3.922861 5.746229 1.095362 3.441315 2.180123 10.648521 11.096276 10.132989 9.651279 12.130390 12.526424 8.695743 8.121146 13.197575 13.565358 7.840793 7.193008 14.979232 14.644389 4.703379 15.789159 16.829325 16.099873 2.505243 5.018883 0.000000 5.319233 4.954236 6.851542 6.043810 5.390792 10.549368 9.443853 11.941624 8.038685 13.092022 7.028823 14.471319 4.727580 15.642631 3.443505 5.049365 3.922014 2.174354 5.591304 3.440949 1.095325 2.179625 10.656761 10.392309 9.505443 9.805562 12.226210 11.997581 7.830785 8.185749 13.178213 12.969579 7.054082 7.455197 14.517724 14.701637 5.578795 15.756197 16.604708 15.581228 5.018004 2.506176 4.347487 0.000000 6.321079 5.790416 7.740664 6.251420 6.906739 11.653142 10.545420 13.064001 9.111721 14.210897 8.087760 15.604852 5.457842 16.769816 3.928747 6.156566 3.441430 3.441761 6.361416 2.179878 2.180660 1.095516 11.564862 11.661640 10.802971 10.710276 13.193178 13.279228 9.120801 9.003349 14.138214 14.221732 8.367421 8.241385 15.785653 15.707878 5.913391 16.749214 17.741875 16.820161 4.346789 4.348051 2.511774 2.512147 0.000000 C17H23F3OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.2415095999998 AuxInfo=1/0/N:14,12,10,8,6,7,22,20,21,9,17,18,11,15,13,16,19,2,3,4,5,1/E:(8,9)(11,12)(18,19,20)/CRV:7.3,8.3,9.3,11.3,12.3,14.3,16.3,21.1/rA:45SFFFO1CCCCCCCCCC3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s1s9;s10;s1;s12;s13;s5s13;s15;s15;s2s3s4s16;s17;s18;s20s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4771540 0.0706788 0.0647464 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= 16653 NPrTT= 83151 LenC2= 12129 LenP2D= 36745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 9.78D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 246 246 246 246 247 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1432.55459847441 -1432.42605820237 0.128540272036 -1432.92400947581 -0.497951273440 -1432.92439213069 -0.000382654882 -1433.04717876819 -0.122786637496 -1433.07118402273 -0.024005254536 -1433.07216618133 -0.000982158602 -1433.07231298367 -0.000146802342 -1433.07232304511 -0.000010061446 -1433.07216143156 0.000161613559 -1433.07216080553 0.000000626026 -1433.07216199928 -0.000001193746 -1433.07216209331 -0.000000094032 -1433.07216220171 -0.000000108401 -1433.07216220653 -0.000000004824 -1433.07216220682 -0.000000000292 -1433.07216220686 -0.000000000030 -1433.07216221 17 1.426860206517e+03 -7.103960026347e+03 2.376253036291e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367562. IVT= 247612 IEndB= 247612 NGot= 939524096 MDV= 229554835 LenX= 229554835 LenY= 229479318 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523368 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720133364. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 3.59D+02 7.90D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 9.08D+01 1.87D+00. 135 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 5.15D-01 7.94D-02. 134 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 3.96D-04 2.32D-03. 78 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 5.96D-08 1.83D-05. 8 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 5.19D-12 2.13D-07. 3 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 1.35D-15 5.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 628 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.426 34.260 175.656 -6.258 -2.656 172.326 400.835 68.555 302.781 -21.287 -9.850 359.178 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3548.800S 2017-09-19T14:06:45.000+02:00 -88.08714 -24.32317 -24.32027 -24.31999 -18.81362 -10.16645 -10.04446 -9.97045 -9.94282 -9.92829 -9.92368 -9.92164 -9.92159 -9.92119 -9.92030 -9.90376 -9.89675 -9.89122 -9.88814 -9.88778 -9.88619 -9.87894 -7.68767 -5.71154 -5.70651 -5.69609 -1.20705 -1.13049 -1.12949 -1.01212 -0.80337 -0.76154 -0.73884 -0.71980 -0.69671 -0.69124 -0.69015 -0.66713 -0.63997 -0.60827 -0.57766 -0.56557 -0.56004 -0.54372 -0.53312 -0.53278 -0.52634 -0.51767 -0.51064 -0.48763 -0.47140 -0.43671 -0.43568 -0.42330 -0.41685 -0.41278 -0.40853 -0.40338 -0.40311 -0.39380 -0.38889 -0.38604 -0.38032 -0.37992 -0.37839 -0.37390 -0.36368 -0.36091 -0.35963 -0.35227 -0.34993 -0.33814 -0.32588 -0.32028 -0.31794 -0.31558 -0.31104 -0.29515 -0.29402 -0.28476 -0.28044 -0.28012 -0.27323 -0.26442 -0.25647 -0.24141 -0.23562 -0.19978 -0.13021 -0.06130 -0.05143 -0.01470 0.01707 0.02568 0.03751 0.05398 0.07472 0.07982 0.08315 0.08825 0.08945 0.09362 0.11173 0.11671 0.11900 0.12351 0.12713 0.13068 0.13637 0.13893 0.14488 0.14853 0.15442 0.15877 0.16099 0.16239 0.17348 0.17485 0.18052 0.18277 0.18474 0.19304 0.19481 0.19935 0.20235 0.20947 0.21358 0.22026 0.22484 0.23143 0.23536 0.24076 0.24989 0.25426 0.25832 0.26435 0.26833 0.27490 0.27884 0.28668 0.28908 0.29733 0.30038 0.30476 0.30969 0.31631 0.31702 0.32329 0.32595 0.33153 0.34016 0.34767 0.35345 0.35831 0.36421 0.36449 0.36904 0.38437 0.38701 0.39256 0.39840 0.40084 0.40726 0.41299 0.42396 0.42820 0.44327 0.44578 0.45246 0.46953 0.47340 0.47586 0.48337 0.49334 0.49877 0.51010 0.51582 0.52113 0.53559 0.55297 0.56790 0.58685 0.59516 0.60871 0.61858 0.62652 0.63988 0.65695 0.68220 0.69058 0.70643 0.71817 0.74451 0.76254 0.76993 0.79046 0.82200 0.82534 0.84509 0.86367 0.86672 0.88989 0.89935 0.90162 0.90617 0.93453 0.93902 0.95067 0.95634 0.96206 0.97265 0.97910 0.98016 0.99682 1.00097 1.00943 1.01431 1.02962 1.04088 1.05759 1.08393 1.08482 1.09312 1.09557 1.10861 1.11925 1.12677 1.13337 1.15144 1.15809 1.16014 1.16533 1.17044 1.18669 1.19527 1.22170 1.23649 1.25723 1.30440 1.32713 1.36590 1.41742 1.48974 1.52810 1.67398 1.81283 1.83829 2.13429 5.15985 5.16510 5.30367 7.42750 22.23744 22.33085 22.46721 22.48259 22.53017 22.54238 22.54522 22.58391 22.61144 22.61751 22.64431 22.65368 22.66582 22.66922 22.67827 22.68671 22.76091 41.50337 52.89737 52.91317 53.02859 191.67122 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S F F F O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.238433 -0.142792 -0.140696 -0.160231 -0.126162 -0.376633 -0.370151 -0.371646 -0.349303 -0.352587 -0.674231 -0.356417 -0.786171 -0.695766 0.523345 0.220274 -0.420093 -0.341038 0.326202 -0.214430 -0.215192 -0.235465 0.192644 0.194535 0.197775 0.191370 0.189200 0.191259 0.213313 0.212490 0.187827 0.188943 0.284800 0.244484 0.195634 0.194777 0.307150 0.209693 0.215865 0.210111 0.237514 0.262183 0.232502 0.232403 0.234281 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 S F F F O C C C C C C C C C C C C C C C C C 0.238433 -0.142792 -0.140696 -0.160231 -0.126162 0.010545 0.018994 0.008813 0.076499 0.024182 -0.144947 0.033993 -0.479021 -0.060097 0.523345 0.220274 -0.182580 -0.078855 0.326202 0.018071 0.017211 -0.001184 0.00000 3.32465116e-01 -8.16912832e-01 6.70100047e-01 2.90425714e+02 3.42603800e+01 1.75656228e+02 -6.25765097e+00 -2.65613711e+00 1.72325849e+02 -48.9905 -12.6993 -7.0870 -3.3531 -0.0015 0.0011 0.0019 3.4386 10.2563 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -47.4629 -3.9640 1.9929 19.7813 25.2088 35.8043 40.4910 52.9959 58.3900 80.5600 84.2399 102.3228 126.8053 131.1488 135.8013 137.6959 151.6300 192.8150 215.7638 219.5046 233.5495 244.9219 283.9193 310.0032 315.9206 361.3591 384.0664 400.6631 433.3558 439.0116 472.3238 493.4536 499.9739 542.6316 611.2715 620.9789 682.5335 695.9382 698.6158 719.1966 720.8795 727.1275 747.8389 780.6753 787.6444 794.6268 833.7099 849.8644 851.0763 888.3935 925.2258 927.2696 979.0316 982.2140 987.1826 992.7157 999.4343 1001.6255 1014.5195 1017.3908 1025.8527 1038.5889 1039.6748 1066.1573 1070.0716 1075.8019 1080.0961 1082.0278 1118.3667 1147.3302 1166.2637 1175.4263 1184.6998 1190.0732 1191.6745 1211.1378 1219.4448 1244.7877 1256.1666 1260.1327 1279.6006 1280.8353 1282.6226 1292.9083 1296.5667 1315.6561 1331.1059 1340.8854 1351.5710 1352.6744 1385.3352 1388.1723 1441.7963 1455.0306 1459.8342 1460.6651 1464.6722 1469.8147 1476.9773 1477.8834 1478.2623 1483.6814 1487.1797 1592.0246 1606.2298 1643.4550 2950.1070 2952.0499 2955.8351 2962.0183 2967.3532 2971.7669 2978.6657 2984.5794 2993.4844 3003.3892 3005.5016 3020.4769 3025.9107 3034.2015 3045.5943 3068.5518 3070.5792 3090.1034 3128.3328 3132.0987 3142.8580 3153.8541 3169.1383 1.5389 10.7940 5.0859 7.1629 4.2286 5.8221 4.9917 1.8837 3.5623 6.1983 3.5132 1.9275 2.7445 4.1225 2.2118 4.2579 6.9327 4.9949 11.9715 5.7867 1.1074 7.1951 5.7421 5.1484 5.8721 4.6352 12.3699 2.7957 11.2399 3.4475 3.1946 4.3674 9.2963 7.3571 6.8480 11.3088 7.7069 6.3130 1.9638 1.0639 3.0635 1.0820 1.1167 1.9477 1.6450 3.5513 4.8123 1.2278 1.2505 1.8929 1.2213 1.4719 1.4230 4.6594 4.9769 4.5895 1.1892 1.3910 10.7801 3.8252 2.2691 4.7018 5.8033 2.8227 1.1282 2.4096 2.1629 1.6390 2.5361 3.4364 1.3076 1.0580 1.7924 1.6746 1.6069 1.2903 1.4533 1.2756 1.2940 1.5024 1.2820 1.0270 1.1733 1.0782 1.1169 1.3456 1.2697 1.4579 1.5828 1.6678 8.4850 1.2166 2.1707 1.0871 1.0713 1.0726 1.0668 1.0814 1.0744 1.0501 2.2162 1.0872 1.0895 6.1233 6.0225 11.5764 1.0586 1.0586 1.0590 1.0590 1.0586 1.0364 1.0589 1.0968 1.0990 1.0635 1.0964 1.1035 1.0827 1.1042 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