Gaussian 09 GINC-KIMIK2109 CBGUSER 000118039 EM64L-G09RevD.01 25-Aug-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 271.63699999999983 0 1 AuxInfo=1/0/N:11,19,9,8,16,18,15,20,14,6,7,13,17,12,10,5,1,3,4,2/CRV:6.3,7.3,8.3,9.3,12.3,13.3,15.3,19.2/rA:43ClONN2CCCCCC3CCC3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s5;s5;s3s4;s8;s2s10;s12;s13;s13;s2;s1s14;s15;s16;s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s9;s3;s11;s11;s11;s12;s14;s15;s16;s16;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8880.inp" -scrdir="/scratch/" chk=000118039.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000118039 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 16 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 18 18 19 19 19 20 17 12 16 6 10 30 7 10 6 7 8 9 21 22 23 24 11 25 26 27 28 29 12 31 32 33 13 34 14 15 17 35 18 36 19 37 38 20 20 39 40 41 42 43 1.721 1.4134 1.4241 1.4456 1.3773 1.0158 1.4732 1.2938 1.5404 1.5453 1.5386 1.5417 1.0964 1.0946 1.0965 1.0973 1.5123 1.0972 1.0972 1.0959 1.0953 1.0946 1.51 1.0929 1.0929 1.0966 1.5014 1.0982 1.39 1.3901 1.395 1.0864 1.3947 1.0863 1.5137 1.0959 1.0943 1.3949 1.3949 1.0861 1.0937 1.0951 1.095 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 6 6 10 7 6 6 6 7 7 8 3 3 3 5 5 21 4 4 4 5 5 23 5 5 5 11 11 25 5 5 5 27 27 28 3 3 4 8 8 8 31 31 32 2 2 2 10 10 13 12 12 14 13 13 17 13 13 18 2 2 2 19 19 37 1 1 14 15 15 20 16 16 16 40 40 41 17 17 18 2 3 3 3 4 5 5 5 5 5 5 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 16 10 30 30 10 7 8 9 8 9 9 5 21 22 21 22 22 5 23 24 23 24 24 11 25 26 25 26 26 27 28 29 28 29 29 4 12 12 31 32 33 32 33 33 10 13 34 13 34 34 14 15 15 17 35 35 18 36 36 19 37 38 37 38 38 14 20 20 20 39 39 40 41 42 41 42 42 18 43 43 111.8365 121.8589 117.516 120.6169 116.2748 108.8015 109.1473 110.8524 109.2314 110.5825 108.1974 109.5105 108.3325 108.1351 110.7783 112.2396 107.7261 113.7974 107.965 107.9277 109.6639 110.6021 106.5983 110.9848 110.4451 110.3911 109.3554 109.0099 106.5411 111.2112 111.7195 112.5001 106.7855 108.2498 106.0588 126.6749 116.1185 117.1952 113.1955 113.1764 108.7484 109.1306 106.0276 106.0705 107.1437 110.9879 108.4437 110.88 108.006 111.2273 119.6759 119.6187 120.7054 119.6441 120.9703 119.3782 119.6492 121.1006 119.2501 109.0137 109.7084 111.9488 109.5574 107.5296 109.037 120.0169 119.9868 119.9963 120.0024 120.0005 119.9971 111.0009 110.6034 110.6158 108.8261 108.7936 106.8844 120.0026 120.808 119.1895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 12 12 12 10 10 10 30 30 30 6 6 30 30 10 10 10 7 7 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 5 25 25 25 26 26 26 3 3 3 4 4 4 2 2 10 10 34 34 12 12 15 15 12 12 14 14 13 13 35 35 13 13 36 36 2 2 2 37 37 37 38 38 38 1 1 14 14 15 15 39 39 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 12 12 12 16 16 16 6 6 6 6 6 6 10 10 10 10 7 7 7 10 10 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 10 13 34 19 37 38 5 21 22 5 21 22 4 12 4 12 5 23 24 3 12 3 21 22 3 21 22 3 21 22 4 23 24 4 23 24 4 23 24 11 25 26 11 25 26 11 25 26 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 2 13 34 2 13 34 14 15 14 15 14 15 17 35 17 35 18 36 18 36 1 20 1 20 20 39 20 39 40 41 42 40 41 42 40 41 42 18 43 18 43 17 43 17 43 178.8158 -59.9976 62.4639 179.9959 -60.0345 61.1574 25.2287 -95.6946 147.8156 -155.8104 83.2663 -33.2235 -0.5342 -179.2627 -179.4633 1.8082 -29.7777 -151.757 93.375 2.4759 -178.8077 -48.556 70.8732 -168.6647 -167.6691 -48.2399 72.2222 73.2527 -167.3182 -46.8561 52.9112 173.9461 -68.7695 171.9716 -66.9934 50.291 -69.0615 51.9734 169.2578 -59.8115 178.7339 61.1705 -178.657 59.8884 -57.675 60.9044 -60.5502 -178.1135 169.5506 -71.2372 47.9259 -69.6899 49.5224 168.6855 49.9017 169.114 -71.7229 -62.9457 61.8948 179.4955 59.1458 -176.0137 -58.4131 175.2617 -59.8979 57.7028 -147.8527 90.8927 -31.2117 33.2939 -87.9607 149.9349 -58.9348 121.0337 60.0282 -120.0033 -179.7669 0.2015 179.9669 0.9635 -0.0012 -179.0046 -179.9696 0.0239 -0.0015 179.992 179.9574 -0.0057 -1.0232 179.0137 0.011 179.9949 -179.9826 0.0013 179.5123 -59.5842 58.6413 59.4495 -179.6469 -61.4214 -58.924 61.9796 -179.7949 -179.9479 0.0282 0.0152 179.9913 -0.0179 -179.9943 179.9982 0.0218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 72119 LenC2= 12915 LenP2D= 40616. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 7.06D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00226 0.00342 0.00346 0.00554 0.00616 0.00640 0.00881 0.00976 0.01245 0.01598 0.01673 0.01887 0.02148 0.02158 0.02158 0.02161 0.02174 0.02197 0.02214 0.02277 0.03162 0.03568 0.03835 0.04439 0.04588 0.04903 0.04945 0.05382 0.05497 0.05516 0.05539 0.05588 0.05719 0.05722 0.05743 0.05774 0.05867 0.06260 0.07490 0.07588 0.08474 0.09013 0.09201 0.09352 0.11067 0.11764 0.11953 0.12689 0.13641 0.13801 0.14850 0.15535 0.15915 0.15975 0.15982 0.15992 0.16003 0.16008 0.16016 0.16028 0.16066 0.16117 0.16204 0.16586 0.16817 0.19168 0.19387 0.20193 0.21989 0.22178 0.23545 0.23591 0.24176 0.24246 0.24906 0.26150 0.26603 0.27564 0.28085 0.28455 0.29159 0.29830 0.30957 0.31127 0.32240 0.32924 0.33984 0.34005 0.34018 0.34071 0.34082 0.34101 0.34140 0.34176 0.34224 0.34238 0.34272 0.34313 0.34358 0.34365 0.34446 0.34520 0.34695 0.34728 0.34943 0.35210 0.35272 0.35371 0.36888 0.37789 0.38814 0.40869 0.42424 0.42931 0.44393 0.45475 0.46431 0.46639 0.47371 0.47791 0.48974 0.66977 RFO step: Lambda=-2.19075410D-07. 1 2 0.00107071 0.00000085 0.00000062 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 3.46098 2.77669 2.78966 2.77952 2.61396 1.93011 2.81047 2.48309 2.94652 2.95687 2.93779 2.92882 2.09977 2.08886 2.09189 2.10078 2.92093 2.09681 2.09837 2.09052 2.08649 2.08911 2.90414 2.08748 2.08976 2.08910 2.90194 2.09490 2.67557 2.67610 2.65673 2.06754 2.66836 2.06913 2.88653 2.09969 2.09665 2.65949 2.67464 2.06990 2.08836 2.08627 2.08580 2.06693 1.98399 2.10975 2.12183 2.04142 2.02904 1.87328 1.91928 1.92113 1.89097 1.90785 1.94946 1.93143 1.92716 1.89991 1.90452 1.92523 1.87483 2.01464 1.87721 1.89680 1.90529 1.90567 1.85786 2.02635 1.88480 1.89171 1.90153 1.89939 1.85242 1.92901 1.93483 1.95028 1.88077 1.88436 1.88214 2.21484 2.01370 2.05437 1.95084 1.95212 1.92644 1.88341 1.87535 1.87213 1.87456 1.95789 1.92827 1.93602 1.85872 1.90579 2.09935 2.09323 2.09014 2.07435 2.09115 2.11768 2.09752 2.08202 2.10326 1.87572 1.90010 1.91525 1.94097 1.94092 1.89055 2.07162 2.07331 2.13826 2.10620 2.09588 2.08111 1.92358 1.93235 1.93173 1.88976 1.89304 1.89224 2.05988 2.10716 2.11615 2.82705 -1.32439 0.80649 3.13369 -1.04540 1.02095 0.48579 -1.62478 2.60432 -2.49827 1.67435 -0.37973 -0.02658 3.08904 2.96447 -0.20310 -0.47456 -2.60597 1.67249 0.01141 -3.10367 -0.85655 1.26740 -2.96006 -2.91003 -0.78608 1.26964 1.21818 -2.94106 -0.88533 0.88793 3.00424 -1.25441 2.95976 -1.20711 0.81742 -1.19533 0.92098 2.94551 -1.09829 3.04448 1.04479 -3.14076 1.00202 -0.99768 1.04004 -1.10038 -3.10007 3.08608 -1.11285 0.98720 -1.14367 0.94058 3.04063 0.94882 3.03308 -1.15006 -1.05887 1.05523 3.13816 1.07273 -3.09635 -1.01343 3.08527 -1.08382 0.99911 0.42110 -1.72418 2.48717 -2.74395 1.39395 -0.67788 -0.40768 2.76656 1.68868 -1.42027 -2.55131 0.62293 -3.11325 0.02846 -0.00424 3.13746 3.11181 0.00012 0.00269 -3.10900 -3.14030 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-0.00114 -0.00100 -0.00112 -0.00091 -0.00078 -0.00090 -0.00126 -0.00113 -0.00125 -0.00008 -0.00008 -0.00007 -0.00007 0.00006 0.00005 -0.00003 -0.00003 3.46104 2.77696 2.78996 2.77946 2.61394 1.93009 2.81045 2.48314 2.94666 2.95671 2.93780 2.92864 2.09978 2.08889 2.09188 2.10082 2.92089 2.09681 2.09836 2.09048 2.08643 2.08908 2.90394 2.08747 2.08976 2.08910 2.90177 2.09492 2.67560 2.67607 2.65666 2.06746 2.66835 2.06913 2.88652 2.09962 2.09655 2.65948 2.67463 2.06988 2.08834 2.08627 2.08579 2.06691 1.98392 2.10995 2.12204 2.04141 2.02898 1.87323 1.91918 1.92105 1.89082 1.90812 1.94957 1.93133 1.92736 1.89985 1.90464 1.92517 1.87472 2.01463 1.87714 1.89695 1.90533 1.90562 1.85780 2.02651 1.88486 1.89163 1.90140 1.89937 1.85242 1.92922 1.93487 1.94989 1.88074 1.88438 1.88231 2.21470 2.01383 2.05439 1.95091 1.95229 1.92633 1.88336 1.87527 1.87213 1.87439 1.95784 1.92810 1.93645 1.85891 1.90557 2.09959 2.09297 2.09017 2.07429 2.09127 2.11762 2.09752 2.08197 2.10330 1.87549 1.89999 1.91520 1.94107 1.94105 1.89070 2.07159 2.07326 2.13833 2.10619 2.09583 2.08117 1.92370 1.93243 1.93155 1.88977 1.89306 1.89220 2.05986 2.10720 2.11613 2.82669 -1.32436 0.80608 3.13347 -1.04570 1.02074 0.48587 -1.62492 2.60423 -2.50133 1.67108 -0.38296 -0.02733 3.08856 2.96674 -0.20055 -0.47547 -2.60687 1.67162 0.01251 -3.10286 -0.85646 1.26775 -2.95980 -2.90968 -0.78547 1.27016 1.21852 -2.94046 -0.88482 0.88830 3.00455 -1.25419 2.95992 -1.20702 0.81743 -1.19498 0.92127 2.94572 -1.09741 3.04537 1.04569 -3.13969 1.00310 -0.99659 1.04081 -1.09960 -3.09928 3.08618 -1.11263 0.98739 -1.14352 0.94085 3.04087 0.94903 3.03340 -1.14976 -1.05849 1.05572 3.13868 1.07320 -3.09577 -1.01282 3.08566 -1.08332 0.99964 0.42143 -1.72396 2.48732 -2.74337 1.39442 -0.67749 -0.40630 2.76759 1.69012 -1.41918 -2.54952 0.62437 -3.11354 0.02787 -0.00419 3.13722 3.11210 0.00039 0.00263 -3.10908 -3.14027 0.00137 0.00150 -3.14003 0.00185 -3.13927 3.11319 -0.02793 3.12431 -1.06838 1.03028 1.04646 3.13696 -1.04757 -1.06247 1.02803 3.12668 -3.13854 0.00327 0.00300 -3.13838 -0.00459 3.13678 3.13653 -0.00528 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000020 0.005825 0.001071 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.473504e-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 1 2 2 3 3 3 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 18 18 19 19 19 20 17 12 16 6 10 30 7 10 6 7 8 9 21 22 23 24 11 25 26 27 28 29 12 31 32 33 13 34 14 15 17 35 18 36 19 37 38 20 20 39 40 41 42 43 1.8315 1.4694 1.4762 1.4709 1.3832 1.0214 1.4872 1.314 1.5592 1.5647 1.5546 1.5499 1.1112 1.1054 1.107 1.1117 1.5457 1.1096 1.1104 1.1063 1.1041 1.1055 1.5368 1.1046 1.1059 1.1055 1.5356 1.1086 1.4158 1.4161 1.4059 1.0941 1.412 1.0949 1.5275 1.1111 1.1095 1.4073 1.4154 1.0953 1.1051 1.104 1.1038 1.0938 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 6 6 10 7 6 6 6 7 7 8 3 3 3 5 5 21 4 4 4 5 5 23 5 5 5 11 11 25 5 5 5 27 27 28 3 3 4 8 8 8 31 31 32 2 2 2 10 10 13 12 12 14 13 13 17 13 13 18 2 2 2 19 19 37 1 1 14 15 15 20 16 16 16 40 40 41 17 17 18 2 3 3 3 4 5 5 5 5 5 5 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 16 10 30 30 10 7 8 9 8 9 9 5 21 22 21 22 22 5 23 24 23 24 24 11 25 26 25 26 26 27 28 29 28 29 29 4 12 12 31 32 33 32 33 33 10 13 34 13 34 34 14 15 15 17 35 35 18 36 36 19 37 38 37 38 38 14 20 20 20 39 39 40 41 42 41 42 42 18 43 43 113.6742 120.8798 121.5718 116.9648 116.2553 107.3308 109.9664 110.0727 108.3447 109.312 111.6961 110.663 110.4182 108.8566 109.1207 110.3075 107.4197 115.4301 107.5563 108.6787 109.1651 109.1869 106.4477 116.1015 107.9909 108.3873 108.9498 108.827 106.1358 110.5242 110.8579 111.7429 107.7603 107.9657 107.8386 126.9008 115.3765 117.7069 111.7749 111.8485 110.3771 107.9113 107.4499 107.265 107.4044 112.1786 110.4816 110.9258 106.4969 109.1938 120.2841 119.9333 119.7563 118.8518 119.8139 121.3343 120.1789 119.2909 120.5078 107.4711 108.8679 109.7357 111.2093 111.2064 108.3208 118.6948 118.7916 122.5135 120.6764 120.085 119.2386 110.2132 110.7156 110.6801 108.2753 108.4629 108.4174 118.0224 120.7313 121.2463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 12 12 12 10 10 10 30 30 30 6 6 30 30 10 10 10 7 7 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 5 25 25 25 26 26 26 3 3 3 4 4 4 2 2 10 10 34 34 12 12 15 15 12 12 14 14 13 13 35 35 13 13 36 36 2 2 2 37 37 37 38 38 38 1 1 14 14 15 15 39 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 12 12 12 16 16 16 6 6 6 6 6 6 10 10 10 10 7 7 7 10 10 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 10 13 34 19 37 38 5 21 22 5 21 22 4 12 4 12 5 23 24 3 12 3 21 22 3 21 22 3 21 22 4 23 24 4 23 24 4 23 24 11 25 26 11 25 26 11 25 26 27 28 29 27 28 29 27 28 29 31 32 33 31 32 33 31 32 33 2 13 34 2 13 34 14 15 14 15 14 15 17 35 17 35 18 36 18 36 1 20 1 20 20 39 20 39 40 41 42 40 41 42 40 41 42 18 43 18 43 17 43 17 161.9783 -75.8819 46.2086 179.5472 -59.8973 58.496 27.8334 -93.0931 149.2165 -143.1402 95.9332 -21.7572 -1.523 176.9888 169.8517 -11.6365 -27.1906 -149.3111 95.8264 0.6538 -177.8274 -49.0766 72.6167 -169.599 -166.7323 -45.039 72.7452 69.7966 -168.5101 -50.7258 50.8748 172.1304 -71.8725 169.582 -69.1624 46.8347 -68.4871 52.7685 168.7656 -62.9274 174.436 59.8619 -179.9521 57.4113 -57.1628 59.5897 -63.047 -177.6211 176.8196 -63.7613 56.5624 -65.5276 53.8915 174.2152 54.3634 173.7824 -65.8938 -60.6689 60.4603 179.8033 61.4628 -177.408 -58.0651 176.7727 -62.0981 57.2449 24.1275 -98.7882 142.5046 -157.2167 79.8676 -38.8396 -23.3585 158.5122 96.7541 -81.3752 -146.1796 35.6911 -178.3758 1.6307 -0.2432 179.7634 178.2935 0.0067 0.1542 -178.1325 -179.926 0.078 0.0673 -179.9287 0.1054 -179.8721 178.3712 -1.6064 179.075 -61.1561 59.095 60.0102 179.779 -59.9699 -60.8027 58.9662 179.2173 -179.8205 0.1921 0.1755 -179.8119 -0.2659 179.7214 179.7118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 271.63699999999983 AuxInfo=1/0/N:11,19,9,8,16,18,15,20,14,6,7,13,17,12,10,5,1,3,4,2/CRV:6.3,7.3,8.3,9.3,12.3,13.3,15.3,19.2/rA:43ClONN2CCCCCC3CCC3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s5;s5;s3s4;s8;s2s10;s12;s13;s13;s2;s1s14;s15;s16;s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s9;s3;s11;s11;s11;s12;s14;s15;s16;s16;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.465276 0.000000 6.354803 3.549307 0.000000 5.328961 2.624850 2.387399 0.000000 6.513413 4.971683 2.439268 2.528971 0.000000 7.099759 4.762813 1.445573 2.919329 1.540431 0.000000 6.166898 4.054017 2.777541 1.473229 1.545327 2.509057 0.000000 7.787336 6.354219 3.772165 3.848407 1.538641 2.509017 2.514321 0.000000 5.535712 5.399782 3.068577 3.114724 1.541700 2.537814 2.537712 2.495164 0.000000 5.505006 2.352824 1.377348 1.293792 2.761138 2.467518 2.351985 4.216831 3.282544 0.000000 8.480874 7.416068 4.345102 5.034143 2.514166 2.954592 3.866014 1.512289 2.947840 5.124405 0.000000 5.200135 1.413368 2.451169 2.395741 4.242545 3.813551 3.747698 5.721455 4.524785 1.509970 6.568505 0.000000 3.993016 2.402477 3.252913 3.182409 4.787781 4.540663 4.482079 6.326057 4.569254 2.479965 7.035244 1.501398 0.000000 2.703666 2.970261 3.981521 3.211147 4.840879 5.025196 4.408010 6.327841 4.350608 3.031021 7.121766 2.500539 1.389986 0.000000 4.510811 3.479510 3.928257 4.460596 5.732216 5.242233 5.676223 7.253108 5.397813 3.548245 7.747621 2.499897 1.390081 2.416120 0.000000 5.731323 1.424123 4.726281 4.023588 6.345790 6.044296 5.469331 7.758092 6.658073 3.653328 8.771275 2.350128 2.830881 3.454445 3.507432 0.000000 1.720981 4.276374 5.105231 4.511312 5.828861 6.071319 5.568845 7.264898 5.027023 4.329489 7.911334 3.782297 2.407536 1.395003 2.789831 4.494767 0.000000 4.000015 4.644371 5.063581 5.471308 6.587659 6.251933 6.618032 8.083414 5.956323 4.705890 8.478925 3.781670 2.407443 2.789850 1.394728 4.535471 2.416088 0.000000 6.461678 2.392526 5.913214 4.786335 7.260187 7.114988 6.144089 8.567117 7.677005 4.737869 9.727144 3.673267 4.208801 4.533210 4.966893 1.513736 5.516068 5.877541 0.000000 2.703192 4.965915 5.563915 5.492148 6.630071 6.616525 6.572379 8.088863 5.791972 5.022296 8.554349 4.281285 2.779887 2.416100 2.415919 4.951797 1.394920 1.394902 6.117439 0.000000 8.046156 5.076551 2.070925 3.377388 2.184779 1.096380 2.846126 2.665221 3.485592 3.005116 3.162941 4.304222 5.279370 5.856909 5.994523 6.359651 6.996478 7.111848 7.315107 7.555693 0.000000 7.440845 5.589823 2.067053 3.879074 2.201651 1.094551 3.476877 2.878956 2.715371 3.290406 2.738388 4.474348 4.984785 5.507577 5.451598 6.785058 6.386244 6.337833 7.964851 6.760341 1.769417 0.000000 5.918422 4.607813 3.770464 2.090285 2.175041 3.463987 1.096526 2.804637 2.710458 3.201587 4.198920 4.456122 4.980757 4.598948 6.240043 5.972799 5.631873 7.035857 6.507607 6.774573 3.853766 4.323137 0.000000 7.150756 4.323419 3.204870 2.090374 2.187559 2.826902 1.097291 2.684007 3.488380 2.874125 4.108765 4.211706 5.201449 5.269723 6.388253 5.734462 6.510935 7.445053 6.254073 7.498115 2.727423 3.865447 1.758929 0.000000 7.707245 6.781412 4.593825 4.171811 2.179596 3.472330 2.755010 1.097189 2.738158 4.797233 2.142591 6.276325 6.778955 6.562487 7.797039 8.189045 7.425250 8.535737 8.891339 8.368496 3.694539 3.871348 2.597749 2.983475 0.000000 8.558588 6.450385 4.011392 4.077634 2.178897 2.760134 2.736128 1.097171 3.461924 4.453712 2.138162 5.949527 6.776457 6.898190 7.735225 7.861517 7.958128 8.693488 8.569076 8.793656 2.463064 3.277444 3.155114 2.445393 1.758709 0.000000 5.544063 6.036432 4.084559 3.638095 2.190997 3.491654 2.875479 2.665853 1.095916 4.103508 3.186959 5.324526 5.293081 4.818820 6.200493 7.298297 5.374031 6.641051 8.193166 6.270777 4.322390 3.705055 2.615973 3.805573 2.450783 3.691402 0.000000 4.539646 4.705910 2.882482 2.752506 2.196857 2.896907 2.723712 3.462038 1.095259 2.809733 3.998602 3.799359 3.605510 3.294818 4.445766 5.861636 3.935468 4.939189 6.933260 4.717898 3.924214 3.151042 2.907745 3.782954 3.696503 4.324855 1.758948 0.000000 6.040420 6.133765 3.377700 4.031470 2.206032 2.727385 3.500568 2.861990 1.094597 3.928482 2.723647 5.086182 5.025709 4.938592 5.612790 7.330076 5.457940 6.074635 8.463602 6.003841 3.701138 2.446184 3.771167 4.356285 3.247904 3.860880 1.774964 1.749573 0.000000 6.718578 3.848598 1.015846 3.281863 3.347879 2.116244 3.792787 4.597127 3.812962 2.086675 4.943131 2.604579 3.297822 4.283346 3.616973 4.807268 5.301795 4.779373 6.114641 5.509694 2.604100 2.326671 4.779596 4.169802 5.484276 4.816243 4.881375 3.553498 3.899058 0.000000 8.026900 7.677185 4.634576 5.302375 2.824701 3.396341 4.247075 2.187073 2.643867 5.372970 1.092863 6.744452 6.977943 6.945602 7.616918 8.989932 7.562350 8.183070 10.012391 8.157903 3.886559 3.010015 4.444486 4.723900 2.516630 3.074509 2.755390 3.683932 2.155809 5.187982 0.000000 8.846299 7.370689 4.037940 5.217408 2.816114 2.642521 4.227050 2.186861 3.387759 5.052763 1.092889 6.424804 6.962280 7.255070 7.539208 8.676296 8.080221 8.336090 9.711888 8.585943 2.717197 2.170578 4.789722 4.393750 3.077968 2.515770 3.906967 4.311207 3.001870 4.453638 1.780901 0.000000 9.427247 8.360601 5.361584 5.928808 3.458561 3.939176 4.645078 2.134405 3.933171 6.113722 1.096628 7.583512 8.100254 8.153096 8.838575 9.738967 8.942883 9.571784 10.627596 9.620279 3.950997 3.746633 4.864873 4.729770 2.447364 2.437460 3.977459 5.011792 3.730496 5.960056 1.748924 1.749438 0.000000 6.107705 2.045902 2.538061 3.233033 4.745707 3.963820 4.436979 6.162252 5.150359 2.123953 6.874577 1.098181 2.157351 3.416493 2.592626 2.608820 4.564347 3.985079 3.987268 4.789239 4.310085 4.507821 5.282579 4.756018 6.856307 6.296220 6.060174 4.518513 5.557482 2.300520 7.115868 6.557993 7.884043 0.000000 2.841444 2.845017 4.050061 2.639725 4.477081 4.926590 3.779172 5.883820 4.104138 2.907445 6.851902 2.718164 2.160245 1.086449 3.404757 3.572720 2.147889 3.876166 4.388595 3.396385 5.691728 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H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 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1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74381 1.22405 0.97433 1.00985 1.08741 0.92186 1.80269 1.79822 1.78816 0.22735 0.22741 0.22794 0.92246 0.86904 0.74407 0.95830 0.84844 0.63383 1.13232 0.85934 0.94279 0.91939 1.04913 1.19257 1.20553 0.19397 0.34762 0.35744 1.15904 0.83122 0.81440 0.69848 0.97401 1.19722 0.97355 0.10063 0.48524 0.15112 1.15971 0.83032 0.87833 0.74154 0.98365 0.93154 1.02332 0.07476 0.27486 0.09579 1.17432 0.81405 0.72472 0.46837 0.87811 0.86180 0.85244 -0.03986 -0.06661 -0.05485 1.17427 0.81414 0.73030 0.64469 0.78891 0.94527 0.92548 0.07583 0.23596 0.14787 1.17428 0.81411 0.72964 0.66962 0.81578 0.92103 0.92136 0.13500 0.20054 0.20524 1.17426 0.81415 0.72384 0.63389 0.86788 0.90721 0.90389 0.09270 0.17116 0.14846 1.17421 0.81423 0.72289 0.71800 0.93368 0.87006 0.92239 0.25068 0.13900 0.23412 1.17433 0.81399 0.76909 0.29483 0.89244 0.80926 0.87741 -0.01824 0.18926 0.07865 1.17418 0.81431 0.72342 0.69218 0.91548 0.91351 0.90522 0.22126 0.21128 0.19459 1.17427 0.81384 0.73559 0.66745 0.90410 0.84104 0.87756 0.07366 0.07657 0.16482 1.17433 0.81384 0.76002 0.34994 0.82263 0.87436 0.92398 0.10400 -0.05577 -0.26953 1.17431 0.81390 0.75010 0.53833 0.82524 0.86971 0.95299 0.15564 0.01113 0.23202 1.17433 0.81402 0.75058 0.53058 0.82559 0.89076 0.92828 0.19736 0.16575 0.20074 1.17431 0.81420 0.74752 0.57239 0.75297 0.94019 0.93506 0.04429 0.11175 0.12529 1.17436 0.81393 0.75035 0.63222 0.88000 0.89469 0.82951 0.16755 0.07023 -0.04402 1.17437 0.81411 0.75590 0.50773 0.82215 0.88052 0.92434 0.19269 0.05729 0.08308 1.17419 0.81431 0.72749 0.67125 0.92234 0.90521 0.90676 0.19943 0.18844 0.18635 1.17435 0.81405 0.75238 0.52103 0.83195 0.90229 0.90057 0.18476 0.18077 -0.02381 0.52145 0.24439 0.52129 0.25110 0.51935 0.25424 0.51722 0.26400 0.51856 0.26810 0.51937 0.27424 0.51462 0.26625 0.51459 0.22302 0.51676 0.27038 0.50059 0.21238 0.51722 0.24365 0.51947 0.25048 0.51537 0.26270 0.52318 0.27878 0.50809 0.17007 0.52112 0.23734 0.52389 0.29938 0.52154 0.27004 0.52005 0.24642 0.51331 0.28543 0.51193 0.25343 0.51292 0.26120 0.51639 0.23060 1.2191 -0.3220 -4.6431 4.8112 -115.6251 -130.8241 -122.3568 -1.4582 4.4204 -1.4693 7.3102 -7.8888 0.5785 -1.4582 4.4204 -1.4693 28.4822 48.2169 -66.9309 -8.1567 23.1184 -26.0703 9.3374 18.7870 -28.8114 -13.1611 -6002.7767 -2532.5998 -1096.4302 -11.9781 180.6465 -29.5360 120.4576 141.0421 100.6946 -1352.2265 -1173.3724 -627.1529 76.0012 73.7393 -16.8084 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:11,19,9,8,16,18,15,20,14,6,7,13,17,12,10,5,1,3,4,2/CRV:6.3,7.3,8.3,9.3,12.3,13.3,15.3,19.2/rA:43ClONN2CCCCCC3CCC3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s5;s5;s3s4;s8;s2s10;s12;s13;s13;s2;s1s14;s15;s16;s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s9;s3;s11;s11;s11;s12;s14;s15;s16;s16;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.380398 0.000000 6.132739 2.632446 0.000000 6.882826 3.608425 2.413014 0.000000 8.257536 4.867933 2.492625 2.580452 0.000000 7.123464 4.083558 1.470856 2.934911 1.559234 0.000000 7.806378 4.774254 2.811719 1.487238 1.564706 2.516556 0.000000 9.248945 6.357427 3.840699 3.889758 1.554610 2.550189 2.529090 0.000000 9.147189 4.906620 3.072859 3.143032 1.549863 2.547960 2.540549 2.569113 0.000000 6.068811 2.423153 1.383250 1.313996 2.816553 2.482987 2.380640 4.273776 3.295126 0.000000 10.060073 7.076115 4.563196 5.189741 2.630660 3.143177 3.961400 1.545688 3.139990 5.318940 0.000000 5.348353 1.469363 2.469256 2.442570 4.332508 3.852822 3.804487 5.808870 4.587135 1.536806 6.806053 0.000000 4.112806 2.494149 3.367377 3.176974 5.241645 4.643776 4.484093 6.561402 5.818548 2.530955 7.654054 1.535639 0.000000 2.793451 2.855853 3.798788 4.300221 5.964434 5.037466 5.431298 7.192636 6.653787 3.435092 8.132532 2.560410 1.415850 0.000000 4.628562 3.779939 4.374029 3.396836 5.771710 5.467536 4.673261 6.981604 6.421619 3.290716 8.251792 2.556149 1.416132 2.449551 0.000000 5.627981 1.476223 4.104349 4.794241 6.258913 5.546208 6.080787 7.776362 6.128251 3.756130 8.484327 2.465808 3.145042 3.386646 4.266404 0.000000 1.831470 4.248778 5.020813 5.300175 7.021528 6.116254 6.353801 8.117812 7.861419 4.630732 9.112143 3.842971 2.429437 1.405882 2.797100 4.609312 0.000000 4.108093 4.923987 5.475650 4.620470 6.870563 6.480881 5.738503 7.942112 7.678590 4.540048 9.225195 3.856612 2.451472 2.828682 1.412037 5.295090 2.419811 0.000000 6.154849 2.422066 4.778401 5.976561 6.996333 6.109645 7.111522 8.460643 6.749446 4.817091 8.928021 3.772246 4.459169 4.362274 5.689999 1.527486 5.533025 6.629441 0.000000 2.796009 5.131793 5.767233 5.466665 7.450825 6.784261 6.517987 8.484595 8.343422 5.114411 9.640285 4.381343 2.846038 2.466587 2.456898 5.454831 1.407339 1.415357 6.577791 0.000000 6.783893 4.685240 2.130358 3.388554 2.191094 1.111152 2.846935 2.663013 3.499188 3.037113 3.282143 4.349670 4.802591 5.020138 5.534584 6.158539 5.902775 6.350045 6.748588 6.531589 0.000000 7.667544 4.448304 2.106238 3.915202 2.202139 1.105380 3.486387 2.903508 2.721729 3.328523 2.925072 4.545865 5.445126 5.703058 6.403524 5.849505 6.832022 7.429196 6.149493 7.636431 1.786595 0.000000 8.761546 5.543643 3.802797 2.104875 2.193394 3.480909 1.106981 2.831411 2.709044 3.226976 4.274754 4.513587 5.243938 6.324922 5.242438 6.744035 7.222661 6.318982 7.825538 7.252201 3.866532 4.336463 0.000000 7.542449 5.336767 3.272932 2.122903 2.197155 2.842390 1.111683 2.648257 3.495801 2.937372 4.138515 4.292842 4.622953 5.434654 4.667854 6.673549 6.156124 5.509752 7.730634 6.218293 2.724725 3.876653 1.777109 0.000000 10.039966 7.004261 4.634112 4.157978 2.171074 3.499113 2.709652 1.109586 2.812851 4.811417 2.175831 6.324155 7.101033 7.882522 7.355219 8.367568 8.788496 8.332906 9.144545 9.020576 3.679402 3.904231 2.556582 2.877733 0.000000 8.820657 6.609509 4.036534 4.058517 2.176897 2.765471 2.714061 1.110412 3.515114 4.454405 2.174843 5.965931 6.469102 6.993340 6.804602 8.062135 7.762150 7.602413 8.801685 8.066231 2.418822 3.282645 3.165746 2.361231 1.774551 0.000000 10.038335 5.792273 4.074304 3.597397 2.197298 3.516130 2.830957 2.779984 1.106253 4.066348 3.408169 5.327999 6.535665 7.493789 6.960041 6.937625 8.659378 8.217460 7.636816 9.011281 4.349090 3.744607 2.546546 3.773430 2.571287 3.787688 0.000000 8.705703 4.077593 2.787421 2.777377 2.199942 2.830976 2.739194 3.528891 1.104124 2.763023 4.182490 3.811681 5.178783 6.086518 5.830653 5.184156 7.360099 7.163728 5.852830 7.858986 3.875817 3.082239 2.954524 3.803213 3.784280 4.351912 1.785512 0.000000 9.585641 5.278276 3.460127 4.112078 2.212161 2.786513 3.519519 2.889812 1.105512 4.017558 2.879139 5.237872 6.511757 7.197285 7.265387 6.475494 8.446491 8.513633 6.858674 9.063571 3.750331 2.499069 3.765842 4.370263 3.278806 3.892230 1.788966 1.785802 0.000000 5.837594 2.143659 1.021371 3.280404 3.383708 2.186256 3.821669 4.685480 3.726964 2.058600 5.189917 2.560404 3.464555 3.625313 4.689468 3.556420 4.920128 5.751665 3.979095 5.866655 2.785077 2.396619 4.782096 4.282498 5.531580 4.904708 4.785402 3.317824 3.898094 0.000000 10.669795 7.177067 4.854816 5.471141 2.926584 3.575443 4.338470 2.208209 2.848393 5.579279 1.104647 7.009690 8.033464 8.587676 8.678815 8.508536 9.671398 9.759518 8.875861 10.235137 4.000034 3.192689 4.508940 4.754876 2.547151 3.108623 2.990104 3.897934 2.328760 5.403969 0.000000 9.517156 6.780621 4.275807 5.390918 2.926695 2.848332 4.338836 2.210049 3.542057 5.265697 1.105854 6.678649 7.470434 7.766927 8.209201 8.196962 8.736827 9.135158 8.509463 9.394300 2.868965 2.375941 4.881565 4.458606 3.110970 2.551551 4.086661 4.447629 3.131350 4.746191 1.787327 0.000000 10.825626 8.130249 5.573469 6.056275 3.571075 4.125639 4.720251 2.191178 4.137852 6.289162 1.105502 7.798985 8.561095 9.019895 9.076847 9.553249 9.917261 9.975432 10.012424 10.385698 4.069518 3.948561 4.923557 4.726190 2.504636 2.497866 4.227415 5.210508 3.907102 6.222508 1.781792 1.780651 0.000000 6.166659 2.127883 3.282518 2.573125 4.715015 4.557159 4.024117 6.215898 4.727262 2.135009 7.283476 1.108573 2.169441 3.398722 2.703743 2.639251 4.557209 4.088074 4.067899 4.865346 5.158730 5.255270 4.486928 4.644159 6.564605 6.475054 5.292670 3.827570 5.469947 3.458876 7.382177 7.295076 8.275022 0.000000 2.932262 2.493256 3.561411 4.653182 5.943718 4.817095 5.694513 7.182568 6.545372 3.558359 7.939764 2.760246 2.177618 1.094093 3.440412 3.058234 2.184796 3.922771 3.699353 3.458286 4.859226 5.292849 6.654687 5.785596 7.971656 7.050709 7.483573 5.981755 6.931789 3.115050 8.346727 7.458036 8.863936 3.719587 0.000000 5.723146 4.128442 4.564045 3.028400 5.570236 5.562582 4.314059 6.775741 6.098104 3.286921 8.128125 2.743957 2.172909 3.437380 1.094935 4.617938 3.891737 2.182314 6.114050 3.450146 5.739613 6.538251 4.673677 4.413892 6.994092 6.686693 6.483627 5.492220 7.034944 5.022430 8.486670 8.229022 8.938712 2.509492 4.338867 0.000000 6.547285 2.115341 4.540011 4.799119 6.393224 5.933391 6.125333 7.944749 6.063936 3.972444 8.709044 2.716682 3.596165 4.169331 4.473293 1.111110 5.359572 5.609860 2.189931 6.004730 6.654508 6.270188 6.625268 6.831660 8.409234 8.327766 6.740916 5.026947 6.476308 4.150900 8.636776 8.547893 9.784812 2.421144 4.028009 4.575937 0.000000 4.875227 2.125178 4.650757 5.151526 6.873212 6.120308 6.515452 8.362299 6.923522 4.180174 9.168270 2.718582 2.819723 2.865961 3.820299 1.109501 3.877194 4.633030 2.188672 4.672803 6.582938 6.533752 7.203616 6.971211 8.956608 8.525205 7.719064 6.015603 7.353193 4.163295 9.292649 8.865911 10.205693 2.920945 2.717712 4.332757 1.800159 0.000000 4.967847 5.897847 6.347997 5.172135 7.482878 7.261105 6.208621 8.470243 8.303153 5.321819 9.834642 4.732850 3.444185 3.924020 2.178132 6.226720 3.413510 1.095342 7.610487 2.171979 7.103180 8.261605 6.647584 5.912416 8.748820 8.093744 8.730646 7.819663 9.207776 6.715463 10.385122 9.832414 10.526273 4.798194 5.018107 2.517108 6.422580 5.560056 0.000000 6.648338 3.393059 5.852515 6.884418 8.034364 7.199070 8.085456 9.518436 7.718666 5.787320 9.997993 4.617514 5.186952 5.073208 6.303305 2.172782 6.110794 7.163868 1.105115 7.093425 7.842379 7.242277 8.746871 8.719508 10.167121 9.873990 8.556016 6.773330 7.834911 5.078061 9.909228 9.595852 11.087704 4.751223 4.488057 6.711602 2.533108 2.537317 8.096617 0.000000 5.507245 2.687277 4.767099 6.266734 7.133897 6.045710 7.323698 8.519578 7.070213 5.015754 8.917890 4.067964 4.521895 4.091638 5.842755 2.178318 5.171798 6.638808 1.104005 6.367401 6.546414 6.034177 8.149572 7.824846 9.303344 8.761195 8.040160 6.285177 7.120811 3.863572 8.959409 8.380794 9.972679 4.609911 3.235111 6.428161 3.108196 2.532642 7.679328 1.790329 0.000000 7.019753 2.669704 4.645167 5.972478 6.661159 5.841884 6.969333 8.097770 6.221991 4.834037 8.431680 4.059547 5.035235 5.080301 6.283843 2.177683 6.349933 7.348158 1.103760 7.392942 6.602836 5.732257 7.635500 7.690000 8.766890 8.555827 7.099263 5.339437 6.201353 3.834304 8.265117 8.028678 9.527972 4.308059 4.381359 6.590910 2.539217 3.106174 8.320469 1.792248 1.790834 0.000000 2.924928 6.191676 6.781171 6.469316 8.404804 7.728971 7.447140 9.352767 9.364996 6.170324 10.510922 5.475059 3.939746 3.453627 3.453613 6.453382 2.179486 2.192171 7.514753 1.093773 7.382613 8.580260 8.163480 7.049501 9.882229 8.851696 10.018538 8.918155 10.087174 6.877733 11.160549 10.248702 11.202892 5.940376 4.357028 4.362482 7.015703 5.606016 2.517825 7.969960 7.243327 8.374680 0.000000 0.4343263 0.1555731 0.1408556 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= 245 245 245 245 245 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 72119 LenC2= 12663 LenP2D= 39604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 9.06D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 239 240 240 240 240 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1266.62747767008 -1266.69957693428 -0.072099264194 -1266.96493250766 -0.265355573383 -1264.52199833695 2.442934170710 -1266.71630233951 -2.194304002564 -1267.05068911038 -0.334386770872 -1267.07079403478 -0.020104924396 -1267.07162915795 -0.000835123168 -1267.07196949895 -0.000340340999 -1267.07197764719 -0.000008148244 -1267.07225813634 -0.000280489149 -1267.07225798683 0.000000149511 -1267.07225876115 -0.000000774318 -1267.07225888573 -0.000000124582 -1267.07225894012 -0.000000054388 -1267.07225894486 -0.000000004740 -1267.07225894513 -0.000000000277 -1267.07225894517 -0.000000000035 -1267.07225895 18 1.263084861904e+03 -6.456069561023e+03 2.183815333325e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916605. IVT= 215740 IEndB= 215740 NGot= 2818572288 MDV= 2293946244 LenX= 2293946244 LenY= 2293881287 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.79629381e-01 -1.26702751e-01 -1.82671769e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 17 8 7 7 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 -0.002857638 -0.023102707 0.039904238 0.007634947 0.017148616 0.023378803 -0.010092034 -0.001092325 -0.012795538 0.004938671 0.000353324 0.017073637 0.011036658 -0.004544670 0.007577343 -0.001039758 0.002054619 0.002057832 -0.004969879 -0.004522782 -0.002404525 -0.005599345 0.001926577 -0.004089111 -0.010592581 0.000910013 -0.000947949 -0.004735815 0.004129832 -0.000197855 0.022451548 -0.005019630 -0.000050079 0.010971516 -0.006236659 -0.005420839 0.007287489 0.005375120 -0.011460592 0.000412728 -0.004536892 0.018461446 -0.003630848 -0.002330263 -0.011641305 -0.020052818 0.011355155 0.004323188 0.002764892 0.018681107 -0.029315308 -0.003770372 -0.003058661 -0.007262223 0.005665814 0.005340056 0.004891857 -0.009891566 -0.014311328 -0.002953766 0.010487611 0.006133219 0.000572170 0.004036024 -0.005738577 -0.002058639 0.001020699 -0.002672099 0.005748151 0.006168888 0.006738871 -0.000313481 -0.001364629 -0.001678005 0.006809491 0.001507113 0.008129569 -0.000116525 0.003062540 -0.001610883 0.005466004 -0.007103091 0.001661818 0.000239017 0.003445260 -0.003243286 -0.004313018 -0.004921918 0.001118344 -0.001633359 -0.003490606 -0.005372137 -0.000352210 -0.002110547 0.001537399 -0.006793100 0.008128321 -0.001255385 -0.000462301 -0.002997263 -0.000875342 -0.014445452 0.005385967 0.005376862 0.002237188 0.001106438 0.005261309 -0.004990528 -0.003135630 0.002119118 -0.012710370 -0.004390666 -0.010198191 -0.003027033 -0.003639019 -0.003200951 -0.004245200 -0.006762450 0.001448703 -0.001479525 -0.000414401 -0.003048416 0.005279112 0.002746523 0.005907302 -0.000810837 -0.002696774 -0.005057742 0.002271188 0.039904238 0.008532588 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1267.10575695876 -1267.10594133731 -0.000184378550 -1267.10593852773 0.000002809573 -1267.10594240926 -0.000003881525 -1267.10636768039 -0.000425271128 -1267.10636790736 -0.000000226968 -1267.10636790721 0.000000000141 -1267.10636820851 -0.000000301295 -1267.10636825005 -0.000000041541 -1267.10636825133 -0.000000001276 -1267.10636825148 -0.000000000158 -1267.10636825154 -0.000000000051 -1267.10636825 12 1.261644216604e+03 -6.343854151442e+03 2.128516763653e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916605. IVT= 215740 IEndB= 215740 NGot= 2818572288 MDV= 2293946244 LenX= 2293946244 LenY= 2293881287 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 -100.697077 -18.775013 -14.007186 -13.957667 -9.964200 -9.963093 -9.957795 -9.950692 -9.929539 -9.923328 -9.916870 -9.915134 -9.914301 -9.911352 -9.907567 -9.906442 -9.894192 -9.893715 -9.884668 -9.876956 -9.176111 -7.001763 -6.988207 -6.987885 -0.945850 -0.874026 -0.805272 -0.785526 -0.759619 -0.744416 -0.711279 -0.685035 -0.669535 -0.663929 -0.634291 -0.613311 -0.602679 -0.566644 -0.560816 -0.544987 -0.529935 -0.516473 -0.472929 -0.466858 -0.456184 -0.453928 -0.428054 -0.421093 -0.413447 -0.406778 -0.404325 -0.400367 -0.389449 -0.384047 -0.379449 -0.372157 -0.364324 -0.350179 -0.345183 -0.339467 -0.336789 -0.330066 -0.326203 -0.321204 -0.317540 -0.315348 -0.310258 -0.296524 -0.287659 -0.283360 -0.277964 -0.274020 -0.265538 -0.261632 -0.231352 -0.222952 -0.216271 -0.183650 -0.174485 -0.049097 -0.043029 -0.012250 0.005665 0.046782 0.074751 0.083070 0.084007 0.090074 0.094582 0.096560 0.111582 0.116247 0.121482 0.125710 0.129810 0.131679 0.137204 0.141080 0.143992 0.147850 0.151260 0.156870 0.160324 0.161292 0.171391 0.174284 0.175751 0.177436 0.179353 0.189078 0.190011 0.195242 0.198403 0.208002 0.209886 0.215766 0.217038 0.221901 0.233173 0.240730 0.244706 0.254609 0.257559 0.269481 0.270961 0.275379 0.282671 0.286102 0.295725 0.298914 0.303502 0.309339 0.317579 0.330092 0.331694 0.340348 0.348882 0.350795 0.352285 0.359462 0.364422 0.365293 0.375817 0.378779 0.389074 0.391482 0.394982 0.409569 0.413599 0.423646 0.427258 0.432393 0.444214 0.450811 0.458344 0.462652 0.473898 0.484181 0.488268 0.500380 0.520178 0.526954 0.531935 0.541835 0.550202 0.563485 0.570854 0.574558 0.597038 0.604081 0.617302 0.633661 0.635789 0.660436 0.670370 0.697782 0.703315 0.717427 0.737695 0.760649 0.784337 0.789237 0.800458 0.825127 0.850009 0.855552 0.876783 0.886811 0.906043 0.920899 0.932841 0.934159 0.940727 0.965055 0.974921 0.994328 1.001196 1.006472 1.008023 1.020965 1.052385 1.058610 1.064346 1.071212 1.079475 1.086141 1.096555 1.106068 1.112058 1.118503 1.143429 1.158206 1.166373 1.179672 1.192469 1.202737 1.212255 1.236180 1.263701 1.276295 1.277401 1.314660 1.336522 1.372278 1.405380 1.428243 1.481513 1.524890 1.564677 1.788237 5.881511 5.913217 5.916537 8.815578 22.285422 22.481325 22.503033 22.513125 22.539232 22.588156 22.602430 22.613554 22.630882 22.643796 22.653614 22.667149 22.673125 22.684160 22.691197 22.782364 31.529578 31.604015 41.555078 217.717196 137.016897 29.117623 22.045603 22.046740 15.956378 15.957242 15.955312 15.959783 15.958111 15.954490 15.955000 15.955905 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1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|22 H 1S|2S|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 0.74383 1.22403 0.97455 1.01044 1.08628 0.93038 1.80028 1.79876 1.78856 0.22791 0.22775 0.22862 0.88744 0.87098 0.74031 0.93545 0.89695 0.70572 1.13235 0.85941 0.93567 0.93904 1.14301 0.99294 1.28212 0.34972 0.24567 0.44921 1.15907 0.83123 0.81512 0.71287 0.98663 1.01769 1.12369 0.15694 0.21380 0.36137 1.15974 0.83035 0.87534 0.75740 0.94903 0.98824 0.98591 0.10092 0.11767 0.29608 1.17437 0.81406 0.72325 0.48814 0.85739 0.85916 0.85012 -0.00056 -0.05106 -0.04390 1.17432 0.81418 0.72784 0.64955 0.78501 0.93458 0.91196 0.07485 0.20715 0.15968 1.17434 0.81412 0.72838 0.67550 0.80783 0.88859 0.93469 0.13306 0.14111 0.25244 1.17431 0.81418 0.72193 0.65234 0.86324 0.87967 0.90737 0.08555 0.13269 0.17090 1.17424 0.81427 0.72250 0.71646 0.92563 0.90387 0.87822 0.23419 0.21082 0.16714 1.17441 0.81407 0.77030 0.31563 0.87432 0.86906 0.80443 -0.01262 0.09876 0.16879 1.17424 0.81435 0.72208 0.70306 0.89251 0.89641 0.91671 0.18905 0.18939 0.23857 1.17440 0.81386 0.73515 0.69262 0.90382 0.71336 0.95063 0.08017 0.00451 0.17950 1.17442 0.81389 0.75867 0.39480 0.81183 0.90386 0.86203 0.09292 -0.13157 -0.11574 1.17434 0.81399 0.74832 0.54066 0.82664 0.93522 0.86712 0.13922 0.22879 0.06176 1.17438 0.81406 0.75219 0.55964 0.82150 0.89661 0.89805 0.15755 0.09937 0.22600 1.17443 0.81421 0.74701 0.60157 0.79374 0.87996 0.90308 0.10223 0.04617 0.15166 1.17452 0.81394 0.74965 0.65944 0.85429 0.89802 0.77590 0.14840 -0.01597 0.03772 1.17442 0.81414 0.75684 0.51785 0.81831 0.91904 0.86548 0.14647 0.16490 0.02727 1.17423 0.81435 0.72663 0.68171 0.92798 0.86078 0.92854 0.22031 0.12111 0.22897 1.17438 0.81411 0.75305 0.53542 0.84261 0.88391 0.88959 0.20513 0.02103 0.12733 0.51469 0.26089 0.51585 0.26488 0.51512 0.26580 0.51221 0.27720 0.51361 0.28520 0.51378 0.28925 0.51073 0.27768 0.51020 0.24233 0.51223 0.28055 0.48634 0.18341 0.51208 0.26221 0.51316 0.26563 0.51065 0.27057 0.51087 0.26784 0.50872 0.21171 0.51222 0.22441 0.51539 0.28544 0.51494 0.27050 0.51499 0.25407 0.50769 0.28065 0.50882 0.26474 0.50882 0.26343 0.51168 0.23278 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl O N N 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 -0.078256 -0.329123 -0.378409 -0.060681 0.329011 -0.439116 -0.550048 -0.402190 -0.747335 0.122852 -0.736371 -0.248012 0.434891 -0.336044 -0.399349 -0.214077 -0.095907 -0.204723 -0.684604 -0.246572 0.224418 0.219273 0.219078 0.210591 0.201194 0.196975 0.211590 0.247474 0.207225 0.330247 0.225709 0.221211 0.218777 0.221287 0.279568 0.263374 0.199169 0.214563 0.230944 0.211661 0.226441 0.227749 0.255546 0.00000 5.12363575e-01 4.93876411e-01 -4.72884049e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3023 1.2553 -1.2020 2.1717 -121.7535 -120.0510 -133.6136 1.7903 9.8189 -3.9690 3.3859 5.0884 -8.4742 1.7903 9.8189 -3.9690 135.7468 1.1049 -143.0350 3.1810 -21.4839 -62.4945 47.7219 2.1693 -35.7910 17.4551 -7369.5051 -1827.1386 -2032.8332 180.9085 837.3271 184.4493 165.5306 865.4131 177.1889 -1396.7004 -1595.1786 -623.2836 -3.9867 251.9401 53.3939 0 -1267.1063683 9.95E-9 4.012E-5 2.5173241,3.7830645,-6.3003886,1.3310773,7.3001128,-2.9508493 C01 [X(C16H23Cl1N2O1)] 0.5123636 0.4938764 -0.472884 @ -0.000005636 0.000006057 0.000001023 0.000096592 -0.000006489 0.000023072 0.000137389 0.000015059 -0.000107538 0.000050165 0.000039824 -0.000038423 -0.000044945 -0.000048975 -0.000095735 -0.000061502 0.000001185 0.000077825 0.000021153 0.000011450 0.000066727 0.000015547 0.000001561 0.000024424 -0.000000835 -0.000001734 0.000001560 -0.000067027 0.000105238 -0.000051437 -0.000050367 -0.000004679 -0.000007754 -0.000016806 -0.000190422 0.000100634 -0.000007800 0.000031063 -0.000047686 -0.000021806 0.000069590 0.000042025 0.000027570 0.000047263 -0.000005566 -0.000138868 0.000033061 -0.000074041 0.000034066 0.000005160 -0.000043659 -0.000017787 -0.000019328 0.000016454 -0.000004595 -0.000009079 -0.000011283 -0.000002161 0.000010311 0.000008140 0.000018484 0.000029821 0.000013507 0.000014786 -0.000002403 -0.000016369 -0.000009838 -0.000006221 0.000005235 0.000008594 -0.000006786 0.000002983 0.000011429 0.000004009 0.000007970 -0.000005759 0.000009662 -0.000011413 -0.000010631 0.000012231 0.000002587 0.000015530 -0.000015019 -0.000000931 -0.000001500 -0.000020814 0.000018147 -0.000058208 -0.000032510 0.000062903 0.000005319 -0.000002139 0.000008988 0.000015714 -0.000002234 -0.000003971 -0.000001318 -0.000003427 -0.000005525 -0.000002600 -0.000019640 0.000015656 -0.000018870 -0.000056200 0.000005005 -0.000006960 -0.000003413 0.000000985 0.000010905 -0.000001754 0.000022334 0.000045552 0.000015522 0.000000360 0.000008066 0.000008754 -0.000001101 0.000013850 -0.000001042 -0.000000279 -0.000000371 0.000006722 -0.000005236 -0.000000023 -0.000014186 0.000002036 0.000005501 0.000004951 -0.000002633 271.63699999999983 AuxInfo=1/0/N:11,19,9,8,16,18,15,20,14,6,7,13,17,12,10,5,1,3,4,2/CRV:6.3,7.3,8.3,9.3,12.3,13.3,15.3,19.2/rA:43ClONN2CCCCCC3CCC3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s5;s5;s3s4;s8;s2s10;s12;s13;s13;s2;s1s14;s15;s16;s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s9;s3;s11;s11;s11;s12;s14;s15;s16;s16;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000118039 EM64L-G09RevD.01 25-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H23ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 271.63699999999983 0 1 AuxInfo=1/0/N:11,19,9,8,16,18,15,20,14,6,7,13,17,12,10,5,1,3,4,2/CRV:6.3,7.3,8.3,9.3,12.3,13.3,15.3,19.2/rA:43ClONN2CCCCCC3CCC3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s5;s5;s3s4;s8;s2s10;s12;s13;s13;s2;s1s14;s15;s16;s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s9;s3;s11;s11;s11;s12;s14;s15;s16;s16;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2328.inp" -scrdir="/scratch/" chk=000118039-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000118039 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 16 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 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 (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| 0.000346 0.000083 0.109271 0.025891 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.207749e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1686.5868893044 254 584 254 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.63699999999983 AuxInfo=1/0/N:11,19,9,8,16,18,15,20,14,6,7,13,17,12,10,5,1,3,4,2/CRV:6.3,7.3,8.3,9.3,12.3,13.3,15.3,19.2/rA:43ClONN2CCCCCC3CCC3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s5;s5;s3s4;s8;s2s10;s12;s13;s13;s2;s1s14;s15;s16;s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s9;s3;s11;s11;s11;s12;s14;s15;s16;s16;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.380398 0.000000 6.132739 2.632446 0.000000 6.882826 3.608425 2.413014 0.000000 8.257535 4.867933 2.492625 2.580451 0.000000 7.123464 4.083558 1.470856 2.934911 1.559233 0.000000 7.806378 4.774254 2.811719 1.487237 1.564705 2.516555 0.000000 9.248945 6.357427 3.840698 3.889758 1.554610 2.550189 2.529090 0.000000 9.147188 4.906619 3.072858 3.143032 1.549863 2.547959 2.540548 2.569113 0.000000 6.068810 2.423153 1.383249 1.313996 2.816553 2.482987 2.380640 4.273776 3.295125 0.000000 10.060072 7.076115 4.563196 5.189740 2.630660 3.143176 3.961399 1.545688 3.139990 5.318939 0.000000 5.348352 1.469363 2.469257 2.442570 4.332508 3.852822 3.804487 5.808870 4.587135 1.536806 6.806052 0.000000 4.112806 2.494149 3.367377 3.176975 5.241644 4.643776 4.484093 6.561402 5.818548 2.530955 7.654053 1.535638 0.000000 2.793450 2.855853 3.798788 4.300221 5.964433 5.037466 5.431298 7.192636 6.653786 3.435092 8.132532 2.560409 1.415849 0.000000 4.628562 3.779938 4.374029 3.396835 5.771709 5.467536 4.673261 6.981603 6.421618 3.290716 8.251791 2.556149 1.416133 2.449551 0.000000 5.627981 1.476223 4.104349 4.794242 6.258913 5.546209 6.080787 7.776362 6.128250 3.756130 8.484326 2.465808 3.145042 3.386646 4.266404 0.000000 1.831469 4.248778 5.020813 5.300175 7.021527 6.116254 6.353801 8.117812 7.861419 4.630732 9.112143 3.842971 2.429437 1.405882 2.797100 4.609312 0.000000 4.108092 4.923987 5.475650 4.620470 6.870563 6.480881 5.738503 7.942112 7.678590 4.540048 9.225194 3.856612 2.451472 2.828681 1.412038 5.295090 2.419810 0.000000 6.154849 2.422066 4.778401 5.976561 6.996333 6.109645 7.111521 8.460643 6.749445 4.817091 8.928021 3.772246 4.459169 4.362274 5.689999 1.527486 5.533025 6.629441 0.000000 2.796009 5.131794 5.767232 5.466665 7.450825 6.784261 6.517987 8.484594 8.343421 5.114411 9.640284 4.381342 2.846038 2.466587 2.456899 5.454831 1.407339 1.415357 6.577791 0.000000 6.783892 4.685239 2.130357 3.388553 2.191093 1.111151 2.846934 2.663013 3.499188 3.037112 3.282143 4.349669 4.802590 5.020138 5.534583 6.158538 5.902775 6.350045 6.748587 6.531588 0.000000 7.667543 4.448304 2.106237 3.915201 2.202138 1.105379 3.486386 2.903507 2.721728 3.328522 2.925072 4.545864 5.445126 5.703058 6.403523 5.849504 6.832022 7.429196 6.149493 7.636431 1.786594 0.000000 8.761545 5.543643 3.802797 2.104874 2.193394 3.480909 1.106981 2.831412 2.709044 3.226976 4.274754 4.513587 5.243938 6.324922 5.242437 6.744035 7.222661 6.318982 7.825538 7.252200 3.866533 4.336463 0.000000 7.542449 5.336767 3.272931 2.122902 2.197154 2.842390 1.111683 2.648257 3.495801 2.937371 4.138515 4.292841 4.622953 5.434654 4.667853 6.673549 6.156123 5.509752 7.730633 6.218293 2.724725 3.876653 1.777109 0.000000 10.039966 7.004261 4.634112 4.157978 2.171074 3.499113 2.709652 1.109586 2.812851 4.811417 2.175830 6.324155 7.101033 7.882522 7.355218 8.367568 8.788497 8.332906 9.144545 9.020576 3.679402 3.904230 2.556583 2.877733 0.000000 8.820657 6.609509 4.036534 4.058517 2.176897 2.765471 2.714061 1.110412 3.515114 4.454405 2.174843 5.965931 6.469102 6.993340 6.804601 8.062135 7.762150 7.602413 8.801685 8.066231 2.418822 3.282645 3.165747 2.361231 1.774551 0.000000 10.038334 5.792273 4.074303 3.597397 2.197298 3.516130 2.830957 2.779984 1.106253 4.066348 3.408168 5.327999 6.535665 7.493789 6.960040 6.937625 8.659378 8.217460 7.636815 9.011280 4.349089 3.744606 2.546546 3.773430 2.571287 3.787688 0.000000 8.705703 4.077593 2.787422 2.777377 2.199942 2.830977 2.739194 3.528891 1.104123 2.763023 4.182490 3.811682 5.178784 6.086518 5.830653 5.184156 7.360099 7.163728 5.852830 7.858986 3.875817 3.082238 2.954525 3.803213 3.784280 4.351913 1.785511 0.000000 9.585640 5.278275 3.460127 4.112078 2.212161 2.786513 3.519518 2.889812 1.105512 4.017558 2.879139 5.237872 6.511756 7.197285 7.265387 6.475493 8.446491 8.513633 6.858674 9.063570 3.750330 2.499068 3.765842 4.370263 3.278805 3.892230 1.788966 1.785801 0.000000 5.837594 2.143660 1.021371 3.280404 3.383708 2.186257 3.821669 4.685480 3.726964 2.058600 5.189916 2.560404 3.464555 3.625313 4.689467 3.556420 4.920129 5.751665 3.979095 5.866655 2.785077 2.396619 4.782096 4.282498 5.531580 4.904709 4.785402 3.317824 3.898094 0.000000 10.669795 7.177067 4.854816 5.471141 2.926584 3.575443 4.338470 2.208210 2.848393 5.579279 1.104647 7.009690 8.033464 8.587677 8.678815 8.508536 9.671398 9.759519 8.875861 10.235137 4.000034 3.192690 4.508941 4.754877 2.547151 3.108623 2.990105 3.897934 2.328761 5.403970 0.000000 9.517155 6.780621 4.275806 5.390917 2.926694 2.848331 4.338835 2.210048 3.542056 5.265696 1.105854 6.678649 7.470433 7.766926 8.209200 8.196962 8.736827 9.135157 8.509463 9.394300 2.868964 2.375940 4.881564 4.458606 3.110970 2.551550 4.086660 4.447628 3.131349 4.746191 1.787327 0.000000 10.825626 8.130249 5.573468 6.056274 3.571074 4.125638 4.720251 2.191178 4.137851 6.289161 1.105502 7.798984 8.561095 9.019895 9.076846 9.553248 9.917261 9.975431 10.012424 10.385697 4.069518 3.948560 4.923558 4.726190 2.504636 2.497866 4.227415 5.210507 3.907101 6.222508 1.781791 1.780651 0.000000 6.166658 2.127883 3.282519 2.573126 4.715015 4.557160 4.024118 6.215899 4.727262 2.135010 7.283477 1.108574 2.169442 3.398722 2.703743 2.639252 4.557209 4.088074 4.067899 4.865346 5.158730 5.255270 4.486928 4.644159 6.564606 6.475055 5.292670 3.827571 5.469947 3.458877 7.382178 7.295076 8.275022 0.000000 2.932262 2.493256 3.561411 4.653183 5.943718 4.817095 5.694512 7.182568 6.545372 3.558359 7.939765 2.760245 2.177617 1.094093 3.440411 3.058234 2.184796 3.922770 3.699353 3.458286 4.859226 5.292849 6.654687 5.785595 7.971656 7.050709 7.483573 5.981756 6.931789 3.115050 8.346728 7.458036 8.863936 3.719587 0.000000 5.723146 4.128441 4.564044 3.028399 5.570235 5.562581 4.314059 6.775740 6.098103 3.286921 8.128124 2.743957 2.172909 3.437380 1.094935 4.617938 3.891737 2.182314 6.114050 3.450145 5.739612 6.538250 4.673676 4.413891 6.994092 6.686692 6.483626 5.492220 7.034943 5.022429 8.486670 8.229021 8.938711 2.509491 4.338866 0.000000 6.547285 2.115340 4.540012 4.799119 6.393224 5.933391 6.125332 7.944748 6.063935 3.972444 8.709043 2.716682 3.596165 4.169331 4.473293 1.111110 5.359572 5.609860 2.189931 6.004731 6.654507 6.270187 6.625267 6.831659 8.409234 8.327766 6.740915 5.026947 6.476308 4.150900 8.636776 8.547892 9.784811 2.421144 4.028009 4.575936 0.000000 4.875227 2.125178 4.650758 5.151526 6.873211 6.120309 6.515452 8.362299 6.923522 4.180175 9.168270 2.718582 2.819723 2.865961 3.820298 1.109502 3.877194 4.633029 2.188673 4.672803 6.582937 6.533752 7.203616 6.971210 8.956608 8.525205 7.719064 6.015604 7.353193 4.163294 9.292649 8.865911 10.205693 2.920945 2.717711 4.332757 1.800160 0.000000 4.967847 5.897847 6.347997 5.172135 7.482878 7.261105 6.208621 8.470242 8.303152 5.321819 9.834641 4.732850 3.444186 3.924020 2.178132 6.226721 3.413510 1.095343 7.610487 2.171979 7.103180 8.261604 6.647583 5.912415 8.748820 8.093743 8.730646 7.819663 9.207775 6.715463 10.385122 9.832413 10.526273 4.798194 5.018107 2.517108 6.422581 5.560056 0.000000 6.648338 3.393058 5.852515 6.884418 8.034363 7.199070 8.085455 9.518436 7.718665 5.787319 9.997992 4.617513 5.186952 5.073207 6.303305 2.172782 6.110794 7.163867 1.105114 7.093425 7.842378 7.242276 8.746870 8.719507 10.167120 9.873990 8.556015 6.773330 7.834910 5.078060 9.909228 9.595851 11.087703 4.751222 4.488057 6.711601 2.533109 2.537317 8.096617 0.000000 5.507245 2.687278 4.767100 6.266735 7.133897 6.045711 7.323698 8.519578 7.070213 5.015755 8.917890 4.067964 4.521895 4.091638 5.842755 2.178318 5.171798 6.638808 1.104005 6.367401 6.546414 6.034178 8.149572 7.824846 9.303344 8.761195 8.040160 6.285178 7.120811 3.863572 8.959410 8.380794 9.972679 4.609912 3.235111 6.428161 3.108197 2.532643 7.679329 1.790329 0.000000 7.019753 2.669704 4.645167 5.972479 6.661159 5.841885 6.969332 8.097770 6.221990 4.834037 8.431680 4.059547 5.035235 5.080301 6.283843 2.177683 6.349933 7.348157 1.103760 7.392942 6.602835 5.732256 7.635500 7.690000 8.766889 8.555828 7.099262 5.339437 6.201353 3.834304 8.265117 8.028678 9.527971 4.308060 4.381359 6.590909 2.539218 3.106175 8.320469 1.792248 1.790834 0.000000 2.924927 6.191676 6.781171 6.469316 8.404803 7.728971 7.447140 9.352767 9.364996 6.170324 10.510922 5.475059 3.939746 3.453627 3.453614 6.453382 2.179485 2.192171 7.514753 1.093774 7.382613 8.580260 8.163480 7.049501 9.882230 8.851696 10.018538 8.918155 10.087174 6.877733 11.160549 10.248702 11.202892 5.940376 4.357027 4.362482 7.015703 5.606016 2.517826 7.969960 7.243327 8.374680 0.000000 C16H23ClN2O 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 0 271.63699999999983 AuxInfo=1/0/N:11,19,9,8,16,18,15,20,14,6,7,13,17,12,10,5,1,3,4,2/CRV:6.3,7.3,8.3,9.3,12.3,13.3,15.3,19.2/rA:43ClONN2CCCCCC3CCC3C3C3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s5;s5;s3s4;s8;s2s10;s12;s13;s13;s2;s1s14;s15;s16;s17s18;s6;s6;s7;s7;s8;s8;s9;s9;s9;s3;s11;s11;s11;s12;s14;s15;s16;s16;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4343264 0.1555731 0.1408556 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= 14535 NPrTT= 72119 LenC2= 12663 LenP2D= 39604. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 9.06D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 238 239 239 239 239 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1266.71231035804 -1266.77707900163 -0.064768643591 -1267.01116879128 -0.234089789650 -1265.92796732893 1.083201462347 -1266.95027090197 -1.022303573034 -1267.10370378042 -0.153432878453 -1267.10559691747 -0.001893137051 -1267.10591112853 -0.000314211062 -1267.10601461673 -0.000103488199 -1267.10601860354 -0.000003986811 -1267.10630989990 -0.000291296356 -1267.10631064240 -0.000000742506 -1267.10631037915 0.000000263253 -1267.10631086365 -0.000000484495 -1267.10631089644 -0.000000032797 -1267.10631089888 -0.000000002438 -1267.10631089899 -0.000000000114 -1267.10631089902 -0.000000000023 -1267.10631089902 -0.000000000001 -1267.10631090 19 1.261644435271e+03 -6.343854706896e+03 2.128517071422e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532917029. IVT= 216164 IEndB= 216164 NGot= 2818572288 MDV= 2293945820 LenX= 2293945820 LenY= 2293880863 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532713489. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 2.61D+02 5.88D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 5.22D+01 2.00D+00. 129 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 2.24D-01 8.21D-02. 129 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 1.23D-04 1.10D-03. 70 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 1.79D-08 1.34D-05. 4 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 1.96D-12 1.31D-07. 2 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 8.06D-16 3.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 592 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.298 10.717 178.170 -14.397 14.801 184.048 326.163 30.804 298.315 -52.529 49.628 372.435 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3120.900S 2017-08-25T20:56:36.000+02:00 -100.69708 -18.77501 -14.00718 -13.95765 -9.96421 -9.96309 -9.95778 -9.95069 -9.92954 -9.92332 -9.91687 -9.91514 -9.91431 -9.91134 -9.90757 -9.90643 -9.89418 -9.89371 -9.88467 -9.87695 -9.17611 -7.00177 -6.98821 -6.98789 -0.94585 -0.87402 -0.80528 -0.78552 -0.75962 -0.74441 -0.71128 -0.68503 -0.66953 -0.66393 -0.63429 -0.61331 -0.60267 -0.56664 -0.56081 -0.54499 -0.52993 -0.51647 -0.47293 -0.46687 -0.45618 -0.45393 -0.42805 -0.42109 -0.41345 -0.40677 -0.40432 -0.40036 -0.38944 -0.38405 -0.37944 -0.37216 -0.36433 -0.35018 -0.34518 -0.33947 -0.33679 -0.33007 -0.32620 -0.32120 -0.31754 -0.31535 -0.31026 -0.29652 -0.28766 -0.28336 -0.27796 -0.27402 -0.26554 -0.26163 -0.23135 -0.22295 -0.21627 -0.18364 -0.17448 -0.04910 -0.04303 -0.01226 0.00567 0.04679 0.07476 0.08308 0.08401 0.09008 0.09459 0.09657 0.11159 0.11623 0.12147 0.12571 0.12981 0.13167 0.13720 0.14108 0.14400 0.14785 0.15126 0.15689 0.16034 0.16130 0.17139 0.17429 0.17576 0.17744 0.17935 0.18909 0.19004 0.19525 0.19841 0.20800 0.20988 0.21577 0.21704 0.22191 0.23320 0.24073 0.24470 0.25464 0.25755 0.26948 0.27096 0.27536 0.28267 0.28608 0.29574 0.29895 0.30353 0.30933 0.31756 0.33013 0.33171 0.34036 0.34890 0.35080 0.35233 0.35947 0.36443 0.36531 0.37583 0.37879 0.38908 0.39139 0.39499 0.40956 0.41359 0.42364 0.42729 0.43243 0.44421 0.45080 0.45834 0.46263 0.47390 0.48418 0.48828 0.50042 0.52017 0.52697 0.53196 0.54188 0.55022 0.56351 0.57090 0.57457 0.59716 0.60410 0.61732 0.63367 0.63583 0.66048 0.67038 0.69779 0.70334 0.71745 0.73771 0.76067 0.78437 0.78924 0.80047 0.82513 0.85004 0.85560 0.87681 0.88683 0.90607 0.92090 0.93285 0.93416 0.94075 0.96503 0.97492 0.99434 1.00123 1.00649 1.00803 1.02097 1.05240 1.05861 1.06435 1.07122 1.07948 1.08614 1.09656 1.10609 1.11205 1.11851 1.14342 1.15820 1.16638 1.17970 1.19248 1.20274 1.21227 1.23618 1.26369 1.27631 1.27741 1.31469 1.33652 1.37228 1.40542 1.42825 1.48152 1.52493 1.56470 1.78827 5.88149 5.91316 5.91652 8.81557 22.28542 22.48133 22.50304 22.51313 22.53923 22.58816 22.60243 22.61356 22.63089 22.64380 22.65362 22.66715 22.67314 22.68417 22.69119 22.78236 31.52958 31.60402 41.55508 217.71719 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl O N N 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 -0.078253 -0.329162 -0.378535 -0.060819 0.329549 -0.439128 -0.550458 -0.402057 -0.747329 0.123234 -0.736595 -0.248078 0.435119 -0.336123 -0.399413 -0.214032 -0.096007 -0.204719 -0.684575 -0.246548 0.224381 0.219242 0.219131 0.210611 0.201128 0.196930 0.211545 0.247479 0.207180 0.330289 0.225737 0.221238 0.218803 0.221267 0.279580 0.263361 0.199139 0.214550 0.230940 0.211664 0.226422 0.227743 0.255568 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 Cl O N N C C C C C C C C C C C C C C C C -0.078253 -0.329162 -0.048246 -0.060819 0.329549 0.004495 -0.120715 -0.003999 -0.081125 0.123234 -0.070817 -0.026811 0.435119 -0.056542 -0.136052 0.199657 -0.096007 0.026222 -0.018747 0.009019 0.00000 5.96616321e-01 6.11502985e-01 8.05821715e-03 2.26297985e+02 1.07172573e+01 1.78170010e+02 -1.43967687e+01 1.48008123e+01 1.84047578e+02 -9.8638 -3.7301 0.0016 0.0019 0.0020 7.4555 12.2139 27.1116 37.1712 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.0614 27.0832 37.0904 44.6942 73.5247 75.1925 83.2008 104.1956 147.2947 160.3211 167.1783 178.3562 194.2436 203.6787 230.1868 240.0539 258.4858 269.0408 290.9776 306.9278 315.5883 333.7939 361.6324 385.5109 395.3320 423.3625 441.4368 504.2137 517.9706 527.9903 553.4582 582.9197 602.1957 648.7970 680.7417 685.6075 717.4255 769.8697 777.0010 813.6630 820.5421 855.4740 862.8080 872.0689 893.6947 906.6085 907.7800 925.4518 937.2279 948.3790 976.0523 985.4998 989.9020 1012.9958 1023.6940 1047.4216 1055.0667 1068.2901 1073.6055 1089.3151 1111.5008 1126.6654 1139.7850 1160.1549 1176.2312 1177.5820 1185.6140 1204.2857 1230.0022 1246.6364 1253.4462 1264.4938 1269.3511 1271.8960 1285.1958 1302.0861 1329.4952 1339.6029 1347.7924 1372.5432 1384.1539 1386.3770 1391.5935 1396.5061 1422.2782 1450.8336 1459.0827 1460.7641 1461.2199 1466.6689 1474.2607 1477.3691 1480.2005 1485.4394 1490.3246 1494.5974 1506.3250 1577.6962 1604.8592 1634.5543 2939.0210 2947.6292 2949.1051 2958.6189 2977.3278 2980.4672 2991.0178 2993.5771 3002.9861 3008.4593 3016.4506 3033.1988 3067.5042 3070.6028 3078.1572 3082.8729 3091.6001 3098.9000 3138.3823 3158.5373 3163.8532 3174.5422 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