Gaussian 09 GINC-KIMIK2030 CBGUSER 000108307 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 340.26859999999976 1 1 AuxInfo=1/0/N:25,23,24,17,18,9,21,22,14,15,16,19,8,11,20,10,13,12,7,6,3,4,5,2,1/E:(2,3)(7,8)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:44SOOO1O1NNCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6;s8;s6;s1s9;s2s6;s2s10;s10;s13;s12;s14;s15s17;s7s16;s7;s20;s20;s21;s22;s23s24;s8;s8;s9;s9;s11;s11;s14;s15;s16;s17;s18;s19;s3;s7;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17655.inp" -scrdir="/scratch/" chk=000108307.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000108307 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R46 1 1 1 1 2 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 3 4 5 11 12 13 38 8 10 12 19 20 39 9 26 27 11 28 29 13 14 30 31 16 15 17 32 18 33 19 34 18 35 36 37 21 22 23 40 24 41 25 42 25 43 44 1.6656 1.4518 1.434 1.7458 1.3905 1.4215 0.9732 1.48 1.4315 1.3902 1.3439 1.4472 1.0455 1.5408 1.1186 1.1165 1.5267 1.1179 1.115 1.4197 1.3934 1.1228 1.1146 1.3824 1.3852 1.4005 1.088 1.4013 1.0901 1.4042 1.0994 1.4066 1.0948 1.0948 1.1062 1.4058 1.4032 1.3963 1.0907 1.3982 1.0885 1.3998 1.0928 1.3984 1.0927 1.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 12 1 8 8 10 19 19 20 6 6 6 9 9 26 8 8 8 11 11 28 6 6 13 1 1 1 9 9 30 2 2 6 2 2 10 10 10 17 13 13 18 12 12 19 14 14 18 15 15 17 7 7 16 7 7 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 1 1 1 1 1 2 3 6 6 6 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 4 5 11 5 11 11 13 38 10 12 12 20 39 39 9 26 27 26 27 27 11 28 29 28 29 29 13 14 14 9 30 31 30 31 31 6 16 16 10 15 15 17 32 32 18 33 33 19 34 34 18 35 35 17 36 36 16 37 37 21 22 22 23 40 40 24 41 41 25 42 42 25 43 43 24 44 44 107.053 107.4307 98.4277 117.8554 110.8063 113.1754 106.5039 118.6258 125.552 126.04 108.158 124.0598 119.2075 116.6054 112.5453 107.7941 108.8531 110.0357 111.7815 105.5172 114.237 110.7161 108.2875 110.9638 108.4624 103.5621 105.8603 133.9202 120.2173 112.9302 110.0998 111.9089 108.8132 111.1399 101.2955 110.1911 121.2099 128.5942 109.2746 126.9184 123.8069 116.6309 122.1468 121.2224 115.3033 122.3093 122.3874 124.4244 117.6913 117.8344 122.2112 118.9321 118.8568 121.8304 119.0131 119.1564 120.0218 119.8576 120.1166 117.4539 121.2211 121.3138 118.8958 121.0939 120.0101 118.815 121.6074 119.5696 120.3819 119.6829 119.9352 120.4674 119.5896 119.9423 120.123 119.9067 119.9699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D112 4 5 11 3 3 3 4 4 4 5 5 5 13 13 12 12 10 10 10 12 12 12 8 8 12 12 8 8 10 10 20 20 39 39 19 19 39 39 6 6 6 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 6 6 14 14 6 6 13 13 2 2 6 6 2 2 10 10 10 10 32 32 13 13 33 33 12 12 34 34 14 14 35 35 7 7 22 22 7 7 21 21 20 20 40 40 20 20 41 41 21 21 42 42 22 22 43 43 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 3 3 3 11 11 11 11 11 11 11 11 11 12 12 13 13 8 8 8 8 8 8 10 10 10 10 12 12 12 12 19 19 19 19 20 20 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 38 38 38 9 30 31 9 30 31 9 30 31 6 16 10 15 9 26 27 9 26 27 13 14 13 14 2 16 2 16 16 37 16 37 21 22 21 22 11 28 29 11 28 29 11 28 29 1 30 31 1 30 31 1 30 31 2 15 2 15 17 32 17 32 19 34 19 34 18 33 18 33 18 35 18 35 17 36 17 36 7 37 7 37 15 36 15 36 23 40 23 40 24 41 24 41 25 42 25 42 25 43 25 43 24 44 24 44 23 44 23 44 -78.4132 49.0721 166.6859 -136.2355 -14.3873 97.4506 111.8366 -126.3152 -14.4773 -23.1048 98.7434 -149.4188 -0.9744 178.2944 0.4195 -179.678 88.9387 -32.5837 -146.5683 -84.6274 153.8501 39.8656 -175.3822 5.179 -0.8541 179.707 175.652 -3.5479 1.1578 -178.0421 -177.6457 3.0787 6.6023 -172.6733 -151.9533 29.2492 23.8998 -154.8976 113.8577 -12.2812 -125.1752 -125.9044 107.9567 -4.9373 -9.008 -135.147 111.9591 -94.067 143.3634 32.6566 31.9425 -90.6271 158.666 145.0629 22.4933 -88.2135 0.264 -179.6422 179.7963 -0.1099 179.4265 -0.5584 0.0511 -179.9338 -9.4982 173.1323 169.6237 -7.7457 -179.7956 0.1968 0.0937 -179.9139 0.0122 179.9924 179.9972 -0.0225 -0.0269 179.9705 179.9807 -0.0219 -165.5555 13.7182 11.8105 -168.9158 -0.0249 179.9777 179.9948 -0.0026 -179.3138 0.8407 -0.5176 179.637 179.3909 0.4261 0.6399 -178.3248 0.0528 -179.9411 179.8999 -0.0939 -0.2999 179.9913 178.6864 -1.0224 0.2779 -179.9414 -179.7283 0.0524 -0.1521 -179.9327 179.5557 -0.2249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 264 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 44 44 44 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= 18528 NPrTT= 94109 LenC2= 15310 LenP2D= 46716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 6.60D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 66 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00180 0.00459 0.00474 0.00695 0.00936 0.00993 0.01685 0.01713 0.01761 0.01868 0.01877 0.01969 0.01995 0.02029 0.02039 0.02047 0.02054 0.02070 0.02083 0.02100 0.02103 0.02109 0.02110 0.02116 0.02127 0.02174 0.02181 0.02188 0.02208 0.02414 0.02866 0.03336 0.03949 0.04280 0.04598 0.04966 0.05240 0.06913 0.07500 0.08345 0.09042 0.09605 0.10038 0.10638 0.11456 0.12541 0.12717 0.13620 0.15247 0.15881 0.15944 0.15988 0.15996 0.15999 0.16000 0.16001 0.16008 0.16010 0.16033 0.16122 0.16468 0.17031 0.17975 0.21994 0.22001 0.22019 0.22079 0.22505 0.22601 0.22947 0.23642 0.24340 0.24510 0.25000 0.25553 0.25906 0.26233 0.27064 0.28493 0.28988 0.31250 0.31386 0.31980 0.32007 0.32190 0.32456 0.32570 0.33058 0.33276 0.34260 0.34267 0.34425 0.34494 0.34508 0.34547 0.34736 0.34809 0.35036 0.35082 0.35895 0.37568 0.38392 0.38918 0.40729 0.41475 0.41644 0.41761 0.42349 0.43414 0.43520 0.45203 0.45252 0.45575 0.45836 0.45888 0.46182 0.46240 0.46906 0.48089 0.49191 0.50833 0.53401 0.57672 0.82886 1.00373 RFO step: Lambda=-1.85724101D-08. 1 2 3 0.00136218 0.00000128 0.00000000 0.00000078 0.00000003 0.00000003 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 R46 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 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 D112 3.52029 3.07282 3.03945 3.70229 2.63927 2.70446 1.89136 2.79063 2.68823 2.61274 2.56033 2.70345 1.94423 2.93351 2.08391 2.08686 2.88231 2.08902 2.09314 2.67260 2.65659 2.08239 2.08011 2.64804 2.63424 2.67616 2.06666 2.68011 2.06412 2.64603 2.07362 2.68377 2.06747 2.06686 2.06601 2.67996 2.67972 2.66335 2.07346 2.66359 2.06847 2.67165 2.06794 2.67455 2.06853 2.06761 1.87223 1.92927 1.63341 2.09091 1.91521 1.96596 1.86480 1.90611 2.21119 2.16900 1.90298 2.23565 2.03658 2.01085 1.95342 1.88047 1.89941 1.93172 1.93588 1.85961 1.98760 1.92311 1.91716 1.90873 1.86452 1.85744 1.85527 2.32082 2.10706 1.92299 1.78268 1.77977 1.97773 2.02654 1.94683 1.90824 2.14991 2.22499 1.89344 2.22851 2.16124 2.03398 2.13995 2.10925 2.01641 2.13270 2.13408 2.15482 2.05225 2.07568 2.12703 2.07695 2.07921 2.12066 2.07869 2.08384 2.12768 2.04708 2.10837 2.04524 2.13766 2.10027 2.09116 2.09885 2.09316 2.08121 2.12398 2.07791 2.09814 2.08699 2.09804 2.10746 2.08247 2.09322 2.08808 2.09825 2.09685 -1.53344 0.77460 2.79587 1.52185 -2.65491 -0.64005 -0.39429 1.71214 -2.55619 -2.77133 -0.66490 1.34996 -0.00426 3.12697 -0.00181 3.13946 1.79622 -0.33135 -2.34116 -1.35357 2.80205 0.79223 3.12481 -0.00743 -0.00961 3.14132 -3.12591 0.02662 0.00873 -3.12193 -3.12251 0.03006 0.03554 -3.09507 -3.03047 0.11783 0.09487 -3.04002 2.94534 0.79327 -1.24759 -1.23995 2.89117 0.85031 0.82035 -1.33172 2.91060 -1.24242 3.05586 0.76876 0.91744 -1.06747 2.92862 2.92101 0.93610 -1.35100 0.00692 -3.13436 3.14056 -0.00072 3.13201 -0.00715 0.00085 -3.13831 0.01960 -3.08979 -3.13432 0.03948 -3.14138 -0.00066 -0.00016 3.14056 -0.00015 -3.14096 3.13906 -0.00175 0.00087 -3.14154 -3.13985 0.00092 -3.09710 0.03313 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0.00002 0.00002 0.00000 -0.00001 0.00005 0.00005 -0.00001 0.00002 -0.00002 0.00001 0.00002 0.00000 0.00003 0.00000 0.00003 0.00001 0.00004 -0.00035 0.00004 -0.00001 0.00000 0.00003 0.00001 -0.00005 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00005 0.00007 0.00024 -0.00044 0.00000 0.00002 -0.00003 0.00002 0.00001 0.00008 0.00000 -0.00008 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00005 -0.00004 -0.00003 -0.00001 0.00002 0.00005 0.00001 0.00000 0.00000 0.00000 0.00016 -0.00007 0.00003 0.00002 -0.00006 -0.00008 -0.00001 -0.00008 0.00008 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00013 0.00004 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00003 -0.00006 -0.00006 0.00007 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00110 0.00126 0.00082 0.00010 0.00017 0.00008 0.00003 0.00010 0.00001 0.00012 0.00018 0.00009 -0.00010 -0.00004 0.00003 0.00007 -0.00004 -0.00003 -0.00007 -0.00018 -0.00016 -0.00021 -0.00023 -0.00023 -0.00011 -0.00011 0.00025 0.00018 0.00013 0.00007 -0.00023 -0.00035 -0.00037 -0.00049 -0.00214 -0.00228 -0.00200 -0.00214 -0.00023 -0.00021 -0.00021 -0.00026 -0.00023 -0.00023 -0.00020 -0.00018 -0.00017 -0.00011 -0.00014 0.00000 -0.00016 -0.00019 -0.00004 -0.00010 -0.00014 0.00001 0.00005 0.00001 0.00005 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00035 0.00030 0.00043 0.00037 -0.00005 -0.00005 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00014 -0.00001 -0.00008 0.00004 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00010 0.00013 0.00004 -0.00003 -0.00029 -0.00018 -0.00044 0.00001 0.00000 0.00010 0.00008 0.00010 -0.00004 0.00035 0.00021 -0.00009 0.00000 -0.00008 0.00001 0.00004 -0.00005 0.00017 0.00008 3.52033 3.07282 3.03949 3.70194 2.63931 2.70444 1.89136 2.79066 2.68825 2.61270 2.56033 2.70346 1.94423 2.93353 2.08390 2.08686 2.88232 2.08901 2.09313 2.67260 2.65659 2.08239 2.08012 2.64807 2.63425 2.67616 2.06666 2.68011 2.06412 2.64603 2.07363 2.68377 2.06747 2.06686 2.06601 2.67997 2.67971 2.66334 2.07346 2.66359 2.06847 2.67164 2.06794 2.67455 2.06853 2.06761 1.87223 1.92936 1.63346 2.09097 1.91546 1.96553 1.86480 1.90613 2.21116 2.16902 1.90299 2.23573 2.03658 2.01077 1.95341 1.88046 1.89940 1.93171 1.93587 1.85966 1.98755 1.92308 1.91715 1.90876 1.86458 1.85746 1.85527 2.32082 2.10706 1.92315 1.78261 1.77980 1.97775 2.02648 1.94676 1.90823 2.14983 2.22507 1.89344 2.22851 2.16124 2.03398 2.13997 2.10924 2.01640 2.13270 2.13408 2.15469 2.05229 2.07577 2.12703 2.07695 2.07920 2.12066 2.07869 2.08383 2.12772 2.04710 2.10831 2.04518 2.13773 2.10026 2.09117 2.09885 2.09315 2.08121 2.12402 2.07788 2.09814 2.08700 2.09804 2.10747 2.08247 2.09322 2.08808 2.09825 2.09685 -1.53234 0.77586 2.79670 1.52195 -2.65474 -0.63997 -0.39425 1.71224 -2.55618 -2.77121 -0.66472 1.35005 -0.00436 3.12693 -0.00178 3.13953 1.79618 -0.33137 -2.34123 -1.35375 2.80189 0.79202 3.12458 -0.00766 -0.00973 3.14122 -3.12566 0.02680 0.00887 -3.12186 -3.12275 0.02971 0.03517 -3.09557 -3.03261 0.11555 0.09287 -3.04216 2.94510 0.79306 -1.24780 -1.24020 2.89094 0.85008 0.82014 -1.33190 2.91043 -1.24253 3.05571 0.76876 0.91728 -1.06766 2.92857 2.92091 0.93597 -1.35098 0.00697 -3.13435 3.14061 -0.00071 3.13199 -0.00714 0.00084 -3.13830 0.01995 -3.08949 -3.13389 0.03985 -3.14143 -0.00070 -0.00017 3.14056 -0.00014 -3.14094 3.13904 -0.00175 0.00088 -3.14154 -3.13985 0.00091 -3.09724 0.03312 0.01179 -3.14104 -0.00075 -3.14151 3.14005 -0.00072 -3.14133 0.00661 -0.00615 -3.14140 -3.13898 0.01603 0.00937 -3.11880 -0.00059 -3.14052 3.13467 -0.00525 -0.00594 -3.13990 3.12259 -0.01137 0.00401 3.14132 -3.13926 -0.00194 -0.00071 -3.13803 3.13320 -0.00412 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.008950 0.001362 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.074274e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 3 4 5 11 12 13 38 8 10 12 19 20 39 9 26 27 11 28 29 13 14 30 31 16 15 17 32 18 33 19 34 18 35 36 37 21 22 23 40 24 41 25 42 25 43 44 1.8629 1.6261 1.6084 1.9592 1.3966 1.4311 1.0009 1.4767 1.4226 1.3826 1.3549 1.4306 1.0288 1.5523 1.1028 1.1043 1.5253 1.1055 1.1076 1.4143 1.4058 1.102 1.1007 1.4013 1.394 1.4162 1.0936 1.4183 1.0923 1.4002 1.0973 1.4202 1.0941 1.0937 1.0933 1.4182 1.418 1.4094 1.0972 1.4095 1.0946 1.4138 1.0943 1.4153 1.0946 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 12 1 8 8 10 19 19 20 6 6 6 9 9 26 8 8 8 11 11 28 6 6 13 1 1 1 9 9 30 2 2 6 2 2 10 10 10 17 13 13 18 12 12 19 14 14 18 15 15 17 7 7 16 7 7 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 1 1 1 1 1 2 3 6 6 6 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 4 5 11 5 11 11 13 38 10 12 12 20 39 39 9 26 27 26 27 27 11 28 29 28 29 29 13 14 14 9 30 31 30 31 31 6 16 16 10 15 15 17 32 32 18 33 33 19 34 34 18 35 35 17 36 36 16 37 37 21 22 22 23 40 40 24 41 41 25 42 42 25 43 43 24 44 44 107.2708 110.539 93.5872 119.8 109.7337 112.6415 106.8451 109.2123 126.6917 124.2743 109.0326 128.0931 116.6876 115.2132 111.9227 107.7429 108.8283 110.6792 110.9177 106.548 113.881 110.1858 109.8451 109.3624 106.8294 106.4236 106.2993 132.973 120.7257 110.1792 102.1401 101.9734 113.3156 116.112 111.5454 109.3339 123.1805 127.4825 108.4861 127.6841 123.8298 116.5386 122.6104 120.8509 115.5316 122.1947 122.2737 123.4618 117.5852 118.9279 121.8698 119.0003 119.1299 121.5046 119.1002 119.3952 121.9073 117.2889 120.8008 117.1834 122.4787 120.3368 119.8146 120.2552 119.9291 119.2446 121.6954 119.0555 120.2148 119.576 120.2091 120.7487 119.3169 119.9329 119.6383 120.2209 120.1404 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D111 4 5 11 3 3 3 4 4 4 5 5 5 13 13 12 12 10 10 10 12 12 12 8 8 12 12 8 8 10 10 20 20 39 39 19 19 39 39 6 6 6 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 6 6 14 14 6 6 13 13 2 2 6 6 2 2 10 10 10 10 32 32 13 13 33 33 12 12 34 34 14 14 35 35 7 7 22 22 7 7 21 21 20 20 40 40 20 20 41 41 21 21 42 42 22 22 43 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 3 3 3 11 11 11 11 11 11 11 11 11 12 12 13 13 8 8 8 8 8 8 10 10 10 10 12 12 12 12 19 19 19 19 20 20 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 38 38 38 9 30 31 9 30 31 9 30 31 6 16 10 15 9 26 27 9 26 27 13 14 13 14 2 16 2 16 16 37 16 37 21 22 21 22 11 28 29 11 28 29 11 28 29 1 30 31 1 30 31 1 30 31 2 15 2 15 17 32 17 32 19 34 19 34 18 33 18 33 18 35 18 35 17 36 17 36 7 37 7 37 15 36 15 36 23 40 23 40 24 41 24 41 25 42 25 42 25 43 25 43 24 44 24 44 23 44 23 -87.8596 44.3816 160.1917 87.1957 -152.115 -36.672 -22.5909 98.0983 -146.4587 -158.7855 -38.0962 77.3468 -0.244 179.1619 -0.1035 179.8778 102.9158 -18.9847 -134.1386 -77.5539 160.5456 45.3917 179.0387 -0.4259 -0.5508 179.9846 -179.1014 1.5252 0.5003 -178.8732 -178.9069 1.7224 2.0361 -177.3346 -173.633 6.7513 5.4357 -174.1801 168.7555 45.4513 -71.4816 -71.0437 165.6521 48.7192 47.0024 -76.3018 166.7653 -71.1857 175.0876 44.0464 52.5653 -61.1614 167.7975 167.3615 53.6348 -77.4063 0.3964 -179.5858 179.9407 -0.0415 179.4511 -0.4097 0.0489 -179.8119 1.1231 -177.0317 -179.5833 2.2619 -179.9879 -0.0376 -0.0092 179.9411 -0.0087 -179.9635 179.8547 -0.1001 0.05 -179.9968 -179.9003 0.0529 -177.4509 1.898 0.6806 -179.9705 -0.0424 -179.9956 179.9123 -0.0408 -179.9844 0.3846 -0.3599 -179.9909 -179.8486 0.935 0.5474 -178.669 -0.0344 -179.9381 179.5978 -0.3058 -0.3463 -179.901 178.8911 -0.6637 0.2349 179.9847 -179.8621 -0.1123 -0.0426 -179.7926 179.5094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.26859999999976 AuxInfo=1/0/N:25,23,24,17,18,9,21,22,14,15,16,19,8,11,20,10,13,12,7,6,3,4,5,2,1/E:(2,3)(7,8)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:44SOOO1O1NNCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6;s8;s6;s1s9;s2s6;s2s10;s10;s13;s12;s14;s15s17;s7s16;s7;s20;s20;s21;s22;s23s24;s8;s8;s9;s9;s11;s11;s14;s15;s16;s17;s18;s19;s3;s7;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.983026 0.000000 1.665634 6.600008 0.000000 1.451849 5.009844 2.510087 0.000000 1.433997 4.360148 2.502329 2.471792 0.000000 4.023729 2.280495 5.595624 4.340996 3.824635 0.000000 3.954926 4.235535 5.150098 2.869432 4.076611 4.853666 0.000000 3.597431 3.709809 4.985803 4.031098 3.839667 1.480011 5.314666 0.000000 2.730419 4.466489 3.836457 3.660157 2.956951 2.512620 5.577369 1.540821 0.000000 5.184890 2.317083 6.692375 5.650239 4.695057 1.431526 5.928419 2.589106 3.427588 0.000000 1.745757 5.267264 2.583475 2.637451 2.659781 3.581327 5.130754 2.576082 1.526677 4.740903 0.000000 3.886308 1.390517 5.545425 3.867358 3.584480 1.390210 3.659657 2.558165 3.366584 2.285246 4.020459 0.000000 5.660660 1.421544 7.222875 5.962229 4.959657 2.275042 5.599913 3.711610 4.484224 1.419742 5.619013 2.253308 0.000000 6.140640 3.631981 7.512529 6.778649 5.650570 2.599645 7.299876 3.266284 3.949981 1.393414 5.429677 3.663385 2.438962 0.000000 6.915283 2.510997 8.425400 7.268384 6.068902 3.613281 6.712650 4.994993 5.698785 2.474433 6.906527 3.601662 1.385184 2.892218 0.000000 3.354191 2.415901 4.978903 2.872234 3.361692 2.498254 2.380451 3.126258 3.737233 3.638397 3.848166 1.382374 3.574979 4.990772 4.865839 0.000000 7.298730 4.141925 8.664358 7.941303 6.627103 3.781216 8.176342 4.637930 5.257977 2.377514 6.733914 4.584663 2.735830 1.400526 2.453863 5.963933 0.000000 7.630834 3.718966 9.065886 8.152019 6.807121 4.169529 7.930799 5.336982 5.990042 2.775440 7.364904 4.563965 2.354102 2.457670 1.401343 5.916575 1.406596 0.000000 3.964654 2.903428 5.429707 3.224661 3.819521 3.776356 1.343938 4.515657 4.972853 4.714768 4.899322 2.465290 4.285363 6.103833 5.386153 1.404247 6.907236 6.613572 0.000000 5.131554 5.237253 6.106274 4.043044 5.138745 6.195475 1.447193 6.746002 6.965584 7.160843 6.468326 4.922095 6.643324 8.545889 7.607859 3.740502 9.310670 8.909002 2.465582 0.000000 5.349971 6.442963 5.959581 4.245984 5.469569 7.204300 2.438547 7.579843 7.575249 8.241024 6.840124 6.020752 7.815416 9.601308 8.805829 4.788268 10.421434 10.076795 3.654931 1.405788 0.000000 6.325060 5.353716 7.412522 5.304738 6.174631 6.716363 2.483631 7.482743 7.883444 7.501197 7.578460 5.353401 6.761062 8.888173 7.545287 4.360343 9.493527 8.913142 2.986080 1.403175 2.448577 0.000000 6.685059 7.535360 7.179604 5.620635 6.722704 8.498066 3.719267 8.945803 8.946452 9.465031 8.216258 7.260789 8.920636 10.834282 9.807372 6.074562 11.575577 11.124117 4.840510 2.413051 1.396277 2.809881 0.000000 7.481482 6.637893 8.413944 6.451090 7.302475 8.093562 3.749367 8.865686 9.207281 8.835465 8.835557 6.724037 8.022709 10.214617 8.704859 5.747556 10.756576 10.092880 4.363140 2.411443 2.807840 1.398192 2.424852 0.000000 7.638235 7.620903 8.315392 6.585726 7.541618 8.890058 4.230267 9.518824 9.681117 9.730402 9.117510 7.564166 9.013456 11.112028 9.763643 6.478160 11.728890 11.132691 5.126658 2.783665 2.426163 2.427600 1.399849 1.398396 0.000000 4.615315 4.360981 5.882534 5.094441 4.852630 2.110372 6.366206 1.118637 2.192378 2.728599 3.356323 3.393558 4.050862 2.946173 5.186100 4.120681 4.335234 5.260883 5.518540 7.795702 8.665230 8.470798 10.027972 9.863407 10.567531 0.000000 3.577279 4.068593 4.957687 3.637711 4.148931 2.122476 4.889693 1.116486 2.213000 3.416501 2.612992 2.761443 4.358426 4.214570 5.697219 2.888104 5.561568 6.173408 4.258875 6.332575 7.141161 7.109441 8.514160 8.489322 9.112545 1.779365 0.000000 2.760732 4.090910 3.873204 3.872249 2.421465 2.537167 5.548893 2.200529 1.117864 3.162799 2.191243 3.240492 4.038699 3.707438 5.146421 3.770401 4.856345 5.459417 4.855984 6.853761 7.470596 7.715960 8.793403 9.001338 9.482471 2.873215 3.038125 0.000000 3.611733 5.345819 4.399361 4.633021 3.846221 3.270908 6.684689 2.166887 1.114960 3.908417 2.156845 4.333413 5.128728 4.052357 6.228211 4.816434 5.343298 6.281282 6.078357 8.074162 8.651605 8.997631 10.023921 10.322151 10.784897 2.275757 2.886069 1.754224 0.000000 2.378177 6.290674 2.470834 3.414271 3.246634 4.545546 6.101791 3.443437 2.167289 5.578134 1.122844 5.091804 6.534681 6.083385 7.764559 4.958284 7.370648 8.104599 5.958911 7.380209 7.610271 8.551230 8.957674 9.763102 9.945491 4.011437 3.556859 2.735301 2.279695 0.000000 2.396299 5.618851 3.164471 2.713269 3.547644 3.851158 5.145596 2.674890 2.191027 5.135561 1.114643 4.266305 6.047605 5.848635 7.390127 3.926721 7.211333 7.871949 5.013832 6.505930 6.886945 7.617688 8.272892 8.885998 9.175784 3.352327 2.270082 3.100758 2.708719 1.730172 0.000000 6.198338 4.493861 7.450455 6.921821 5.879615 2.967367 7.806184 3.119347 3.700967 2.176852 5.207617 4.246196 3.439945 1.088001 3.980127 5.464242 2.173695 3.444404 6.698354 9.127508 10.114829 9.584840 11.401676 10.939748 11.777002 2.497421 4.086483 3.657717 3.525744 5.722229 5.571352 0.000000 7.475109 2.829908 8.983330 7.723366 6.552789 4.441470 6.795985 5.883943 6.566488 3.466909 7.669710 4.133696 2.172820 3.982281 1.090086 5.241509 3.451476 2.188270 5.491106 7.508795 8.730277 7.268662 9.611226 8.319536 9.428989 6.169459 6.501542 5.964724 7.177302 8.562637 8.158082 5.070208 0.000000 2.907248 3.390128 4.459348 2.248315 3.378962 2.766301 2.606267 2.838085 3.388775 4.122460 3.195167 2.128898 4.376504 5.365676 5.729434 1.099418 6.499552 6.651814 2.149962 4.047730 4.899628 4.880306 6.255250 6.241571 6.827387 3.846970 2.285436 3.711607 4.438471 4.297697 3.039096 5.637331 6.212770 0.000000 8.139490 5.236354 9.423040 8.863457 7.486677 4.721422 9.240782 5.389658 5.927957 3.373953 7.442996 5.630238 3.830304 2.154940 3.430890 7.001946 1.094849 2.159558 7.984012 10.392798 11.487401 10.588284 12.651713 11.849944 12.818769 4.919997 6.339212 5.560084 5.827937 7.973303 7.922148 2.494315 4.339875 7.476490 0.000000 8.655679 4.644440 10.062344 9.191018 7.763255 5.262635 8.855160 6.423987 7.040731 3.869794 8.425121 5.598982 3.354871 3.435318 2.156504 6.929173 2.162770 1.094790 7.533018 9.753232 10.932277 9.660452 11.917593 10.774649 11.846973 6.307214 7.263795 6.466501 7.285849 9.136621 8.956339 4.330097 2.516493 7.705973 2.468373 0.000000 4.848988 2.628924 6.308434 4.255188 4.438594 4.146820 2.123709 5.153786 5.674006 4.790300 5.793649 2.758220 4.041263 6.168946 4.925875 2.180475 6.766200 6.253873 1.106209 2.716369 4.019295 2.737157 4.994717 4.045890 5.007229 6.087713 5.039166 5.407431 6.755767 6.849112 5.995548 6.909027 4.829611 3.130597 7.860197 7.074578 0.000000 2.296639 6.995637 0.973172 2.953214 2.762456 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7.734074 2.967297 7.871133 3.124495 3.903004 2.197597 4.929807 4.251512 3.457308 1.093630 4.002582 5.463822 2.188600 3.469371 6.709485 9.200102 10.282470 9.610269 11.595190 11.005460 11.928628 2.423146 4.006235 4.641628 3.493648 5.651360 4.786879 0.000000 8.929019 2.858409 8.811724 8.175792 10.509761 4.445653 6.895116 5.890637 6.683140 3.470222 8.177790 4.166099 2.181461 4.001285 1.092284 5.316974 3.476083 2.204292 5.574705 7.646645 9.037895 7.271374 9.960590 8.398455 9.681920 6.138369 6.441954 6.539001 6.587757 8.836447 8.592672 5.094844 0.000000 3.233649 3.425195 3.645252 2.024827 4.704753 2.753873 2.653929 2.752661 2.988170 4.112835 3.728408 2.142836 4.404423 5.345757 5.772209 1.097310 6.512497 6.691068 2.156644 4.083744 4.873542 5.011845 6.261670 6.366640 6.905320 3.821553 2.360201 2.433738 3.940236 4.423579 4.450245 5.599343 6.272118 0.000000 8.755525 5.268125 8.327719 8.798058 10.182757 4.729207 9.340384 5.405053 6.168124 3.396075 7.344747 5.656857 3.855440 2.169052 3.455981 7.040668 1.094057 2.174079 8.038136 10.515862 11.754264 10.619723 12.955429 11.940318 13.046189 4.861082 6.252836 6.698353 5.637601 7.982999 7.274879 2.507463 4.368620 7.478431 0.000000 9.804684 4.682655 9.508648 9.435294 11.344562 5.275112 8.969457 6.443991 7.250355 3.888096 8.655457 5.637513 3.377472 3.458653 2.171755 6.998433 2.176700 1.093736 7.616079 9.903281 11.257875 9.682344 12.287504 10.869512 12.116879 6.266663 7.189374 7.442754 6.865505 9.298042 8.829550 4.357696 2.533626 7.747873 2.489607 0.000000 6.339568 2.653170 6.646993 4.933166 7.725403 4.124941 2.095040 5.095012 5.543836 4.792851 6.660350 2.742561 4.080071 6.190142 4.997771 2.173393 6.826921 6.335221 1.093287 2.743239 4.128059 2.721922 5.136145 4.095089 5.128673 6.039028 4.975864 4.825826 6.152694 7.254688 7.410004 6.919294 4.921288 3.132444 7.919518 7.165554 0.000000 2.387269 7.005672 1.000864 3.217162 2.953878 5.326308 6.140623 4.153236 4.431213 6.569257 3.681330 5.669851 7.479165 7.197489 8.811193 5.160319 8.567750 9.277341 6.118753 7.344465 7.587172 8.483119 8.898648 9.668709 9.862224 4.435965 3.228124 4.793248 5.409879 4.459538 3.468641 6.831845 9.568095 4.203463 9.214883 10.347874 7.099051 0.000000 4.525942 4.824964 5.201528 2.920164 5.533253 4.977570 1.028844 5.116087 5.132117 6.211601 5.607551 3.968879 6.126009 7.542651 7.358715 2.571451 8.578426 8.503350 2.036248 2.087859 2.540476 3.381084 3.945928 4.526007 4.758030 6.179225 4.611606 4.331314 6.052126 6.055582 6.419396 7.908703 7.570625 2.366466 9.605539 9.485598 2.991223 5.393148 0.000000 6.128773 6.917565 6.960394 4.617475 6.681144 7.271890 2.644608 7.366119 7.219500 8.480049 7.478873 6.217010 8.284578 9.824991 9.434234 4.838800 10.822880 10.655032 3.993661 2.187047 1.097226 3.455046 2.175630 3.920191 3.440924 8.426315 6.816332 6.352662 8.119741 7.740105 8.316482 10.200935 9.503720 4.640788 11.864192 11.592477 4.631479 6.923629 2.303494 0.000000 7.971244 4.593667 8.308453 6.432450 9.196690 6.229371 2.775126 7.156929 7.565714 6.834168 8.569002 4.850211 5.961981 8.211673 6.635036 4.143670 8.716881 8.037722 2.790797 2.200004 3.462062 1.094590 3.929413 2.164120 3.438458 8.106424 6.914673 6.773573 8.210703 9.105013 9.347155 8.989608 6.281356 4.922342 9.808059 8.730175 2.120178 8.590556 3.781629 4.373647 0.000000 8.611975 8.735362 9.396175 7.113929 9.061873 9.484658 4.599603 9.744772 9.641006 10.576656 9.961249 8.297587 10.158377 11.963236 11.150478 6.992948 12.831197 12.471868 5.876017 3.436412 2.169413 3.929454 1.094305 3.439863 2.180167 10.808421 9.209535 8.727407 10.494245 10.182417 10.812169 12.447241 11.017388 6.993272 13.904867 13.317063 6.163403 9.284206 4.630319 2.496951 5.023697 0.000000 9.982495 7.030513 10.414432 8.381771 11.021073 8.696010 4.658434 9.569406 9.879722 9.296936 10.778580 7.315769 8.364271 10.665866 8.903164 6.514927 11.103420 10.320106 5.120452 3.429873 3.917577 2.166981 3.438038 1.094618 2.178849 10.543814 9.265413 9.013878 10.541156 11.227220 11.599794 11.461387 8.396248 7.163858 12.188478 10.913197 4.577040 10.566914 5.496196 5.014800 2.477097 4.346020 0.000000 10.268808 8.790109 10.889263 8.675690 10.989758 10.077467 5.349502 10.671014 10.766992 10.925313 11.384410 8.744857 10.200873 12.329005 10.939070 7.653968 12.960852 12.339725 6.307942 3.920110 3.439331 3.444725 2.180150 2.180675 1.094132 11.712912 10.235396 9.839453 11.530940 11.704597 12.242952 12.995504 10.566151 7.998700 14.054887 13.035881 6.152168 10.878583 5.832005 4.344712 4.335928 2.515097 2.510902 0.000000 0.1938354 0.1214997 0.0767434 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= 282 282 283 283 283 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 18528 NPrTT= 94109 LenC2= 14825 LenP2D= 44889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 7.10D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 278 278 278 278 278 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1503.13887281812 -1502.97397476286 0.164898055262 -1503.58106860509 -0.607093842232 -1503.67096807348 -0.089899468393 -1503.79992140795 -0.128953334468 -1503.82247985696 -0.022558449013 -1503.83003953723 -0.007559680269 -1503.83105802166 -0.001018484430 -1503.83121742107 -0.000159399405 -1503.83123340226 -0.000015981195 -1503.83131947400 -0.000086071735 -1503.83132467750 -0.000005203502 -1503.83132229224 0.000002385257 -1503.83132712813 -0.000004835886 -1503.83132724118 -0.000000113054 -1503.83132724780 -0.000000006624 -1503.83132724808 -0.000000000281 -1503.83132724818 -0.000000000100 -1503.83132724824 -0.000000000054 -1503.83132725 19 1.499355954693e+03 -8.184071190081e+03 2.839544706020e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.27131709e+00 1.28268264e-01 -8.09608493e-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 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.078105659 0.076665253 -0.033508936 -0.002924056 0.000236018 0.001211266 -0.033543549 0.053621731 0.000674723 0.142667668 0.012823633 -0.108561324 0.006554969 -0.127450386 0.157545052 0.002940342 -0.007626483 -0.000301631 0.017573842 0.005177575 0.000091856 0.000757002 -0.010489092 -0.009676935 -0.015073266 -0.005088619 0.010379357 0.016504735 0.004248325 -0.000215664 -0.073556028 0.010837780 -0.042775310 -0.005775651 -0.005112439 -0.002989327 -0.003193584 0.003525456 -0.001961903 -0.004927255 0.009053906 -0.005522497 0.009448568 0.000094809 0.001700863 0.001030581 0.009890494 -0.011289617 -0.011834498 -0.008415770 0.002206744 -0.004806895 -0.013445061 0.006131536 -0.008851708 -0.005277869 -0.003407747 -0.019140537 0.002544883 -0.007049738 -0.003399570 0.004121825 -0.001879905 -0.001702686 -0.005817629 -0.000255451 0.003869155 0.011788608 0.003289104 0.005780189 -0.010896881 0.000569338 0.013085888 0.002627776 0.004319690 0.009077491 0.001216342 0.004888010 -0.002846462 -0.003952759 0.005795803 0.001488969 0.002230762 -0.006771401 0.006921028 0.002465979 -0.001347793 0.014027253 -0.006071765 0.007451673 0.010078073 -0.002189511 0.008719843 -0.003674192 0.001229575 -0.001282158 0.001349371 -0.000355841 0.000408960 0.001153263 -0.003823405 0.004936076 0.000338146 0.000297397 -0.000089491 -0.000095771 0.000515187 -0.000285932 -0.001330367 0.009586424 0.000059433 0.012303162 0.003468070 0.013099561 0.000267942 -0.010896425 0.008332723 -0.003283961 0.001683386 -0.000145841 -0.001560978 -0.003306702 -0.002618416 0.000271269 0.001074615 0.000411016 0.000753572 -0.001004587 -0.000407094 0.001384195 0.000195414 0.000121480 0.157545052 0.027897333 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1503.92376220037 -1503.92379080714 -0.000028606772 -1503.92379003255 0.000000774590 -1503.92379090696 -0.000000874406 -1503.92379094210 -0.000000035142 -1503.92379096372 -0.000000021616 -1503.92379096703 -0.000000003316 -1503.92379096712 -0.000000000084 -1503.92379096711 0.000000000004 -1503.92379096710 0.000000000010 -1503.92379097 10 1.497603202707e+03 -7.939334022739e+03 2.718695581721e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 939524096 MDV= 939343611 LenX= 939343611 LenY= 939255554 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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13.861903 13.890584 29.637844 57.405435 57.408695 57.405852 57.413058 57.407145 57.402764 57.403904 57.405977 57.404922 57.401303 57.379886 57.393317 57.392229 57.395886 57.395847 57.396475 57.383428 57.382607 80.070487 80.071430 105.860681 105.854448 105.852966 105.841633 495.184822 1.497603202707D+03 PT43351.300S Wed Oct 4 15:50:55 2017 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 S O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 1.237781 -0.237687 -0.609349 -0.598175 -0.518265 -0.232141 -0.394199 -0.440958 -0.402159 0.294226 -0.662714 0.454001 0.206772 -0.342546 -0.345021 -0.400685 -0.203920 -0.199813 -0.101591 0.501234 -0.422475 -0.364242 -0.183110 -0.208823 -0.231524 0.271640 0.243491 0.299481 0.267273 0.353190 0.299844 0.256943 0.278970 0.274713 0.253409 0.259398 0.283481 0.421783 0.385739 0.253058 0.248803 0.250137 0.249550 0.254477 1.00000 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0.98146 1.14348 0.05937 0.10902 0.41247 1.15914 0.83109 0.83029 0.74467 0.99349 1.00649 1.11547 0.13319 0.15526 0.42527 1.17428 0.81420 0.73174 0.68975 0.91853 0.80546 0.92260 0.19651 0.07002 0.10607 1.17424 0.81427 0.72452 0.62594 0.94928 0.84249 0.88745 0.23749 0.04232 0.09538 1.17429 0.81399 0.76279 0.30087 0.96064 0.79755 0.85486 -0.10278 -0.07070 0.20871 1.17444 0.81401 0.73429 0.77950 0.81956 0.84660 0.94153 0.13157 0.08290 0.26099 1.17446 0.81399 0.78819 0.23426 0.86006 0.81974 0.82968 -0.03975 -0.08546 0.16809 1.17437 0.81388 0.77248 0.33145 0.75293 0.93631 0.87292 0.04360 -0.11153 0.20402 1.17433 0.81411 0.74837 0.54799 0.91148 0.92758 0.79110 0.10470 0.08181 0.23795 1.17434 0.81411 0.75132 0.56857 0.95086 0.90373 0.77555 0.10254 0.07390 0.22104 1.17411 0.81407 0.73141 0.56945 0.89595 0.93774 0.87102 0.02061 0.14223 0.27335 1.17442 0.81413 0.75820 0.54191 0.94770 0.90224 0.74838 0.10764 -0.01512 0.22347 1.17442 0.81415 0.75862 0.53861 0.89322 0.95477 0.75002 -0.04752 0.14028 0.22592 1.17440 0.81406 0.77055 0.47228 0.92721 0.91530 0.73522 0.03222 0.07465 0.17470 1.17438 0.81414 0.76700 0.28801 0.78843 0.95965 0.83088 -0.10563 -0.23392 0.19592 1.17435 0.81411 0.75031 0.56137 0.93202 0.91101 0.78067 0.14146 0.10857 0.24414 1.17433 0.81414 0.75118 0.52741 0.92215 0.91750 0.79114 0.07888 0.12397 0.24589 1.17443 0.81414 0.75993 0.52345 0.91010 0.94636 0.74451 -0.01474 0.10364 0.22305 1.17443 0.81410 0.75845 0.54022 0.91529 0.94155 0.74245 0.02038 0.07852 0.22169 1.17443 0.81415 0.75884 0.54127 0.95120 0.90332 0.74461 0.14547 -0.02433 0.22460 0.51123 0.23922 0.50527 0.19241 0.50568 0.21017 0.50448 0.22456 0.50195 0.17415 0.50084 0.18512 0.51137 0.23451 0.50712 0.21639 0.49688 0.18605 0.51139 0.23432 0.51100 0.22895 0.51065 0.22329 0.46681 0.13017 0.48696 0.16102 0.51253 0.24690 0.51568 0.25102 0.51277 0.23619 0.51307 0.23979 0.51253 0.23330 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 S O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 1.055480 -0.246912 -0.582393 -0.559971 -0.465037 -0.228801 -0.394363 -0.429162 -0.393371 0.299774 -0.585385 0.436742 0.209572 -0.339407 -0.335970 -0.429950 -0.202986 -0.202498 -0.090600 0.521135 -0.418021 -0.346593 -0.184874 -0.207095 -0.233551 0.249550 0.302326 0.284147 0.270954 0.323904 0.314047 0.254113 0.276490 0.317068 0.254288 0.260051 0.266058 0.403014 0.352017 0.240567 0.233292 0.251039 0.247140 0.254171 1.00000 -1.01662887e+00 -8.22446914e-01 -3.66437601e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5840 -2.0905 -0.9314 3.4518 -66.3216 -115.8527 -150.8890 15.0324 3.0454 -3.6242 44.6995 -4.8316 -39.8679 15.0324 3.0454 -3.6242 145.2547 -307.1832 57.3319 -25.2819 -16.6600 45.5093 -32.7550 7.3603 -10.1969 4.4842 -7296.5162 -6266.8231 -396.4141 -245.3395 -149.2882 -77.8991 -172.3004 -334.4141 -112.9113 -2263.0905 -1914.5184 -1139.4837 116.1328 -15.2841 -368.9269 0 -1503.923791 2.657E-9 8.321E-6 33.2329913,-3.5921912,-29.6408001,11.17622,2.2641759,-2.6944715 C01 [X(C18H19N2O4S1)] -0.9485728 -1.4029915 -0.0401424 @ 0.000012507 -0.000040555 0.000025183 0.000008474 -0.000011278 0.000003059 -0.000013069 -0.000003316 -0.000017847 0.000001215 0.000013507 -0.000005274 -0.000020001 0.000007201 0.000010700 0.000029976 -0.000005239 0.000002340 -0.000002332 0.000006186 0.000001966 -0.000011109 0.000005739 -0.000012246 -0.000006837 -0.000001538 0.000005210 -0.000008166 -0.000009211 0.000001753 0.000018468 0.000026327 -0.000012969 -0.000035170 0.000003557 0.000001828 0.000005519 0.000003546 -0.000003184 0.000004042 0.000002511 0.000003846 -0.000000239 -0.000002506 0.000000506 0.000013341 0.000017883 0.000001688 0.000002445 -0.000001948 0.000000692 0.000003881 0.000001023 0.000001862 -0.000006783 -0.000011066 -0.000004956 0.000003877 0.000003668 -0.000001679 -0.000001047 0.000000405 -0.000000887 0.000001248 0.000001388 0.000001871 -0.000001481 0.000001197 0.000000320 -0.000000677 0.000003968 0.000000989 -0.000002790 0.000002991 -0.000000115 -0.000000068 -0.000003258 0.000001762 0.000001434 -0.000001248 0.000002359 -0.000001016 -0.000004399 -0.000002752 0.000000201 -0.000003767 -0.000001474 -0.000002962 0.000000182 -0.000002137 0.000001881 -0.000003071 -0.000005935 0.000000456 -0.000004356 -0.000000773 0.000002137 -0.000000191 0.000001305 -0.000005586 0.000001444 0.000001051 0.000002201 -0.000002199 -0.000000348 0.000002381 -0.000001376 0.000000876 -0.000000133 -0.000000091 -0.000001281 0.000002866 -0.000006525 -0.000004033 0.000002951 -0.000000089 0.000001516 -0.000000956 0.000002032 -0.000000388 0.000000821 0.000002514 0.000002699 -0.000001430 0.000002718 0.000000534 0.000000226 0.000003083 0.000001507 -0.000000697 0.000004153 0.000000854 340.26859999999976 AuxInfo=1/0/N:25,23,24,17,18,9,21,22,14,15,16,19,8,11,20,10,13,12,7,6,3,4,5,2,1/E:(2,3)(7,8)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:44SOOO1O1NNCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6;s8;s6;s1s9;s2s6;s2s10;s10;s13;s12;s14;s15s17;s7s16;s7;s20;s20;s21;s22;s23s24;s8;s8;s9;s9;s11;s11;s14;s15;s16;s17;s18;s19;s3;s7;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000108307 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H19N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 340.26859999999976 1 1 AuxInfo=1/0/N:25,23,24,17,18,9,21,22,14,15,16,19,8,11,20,10,13,12,7,6,3,4,5,2,1/E:(2,3)(7,8)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:44SOOO1O1NNCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6;s8;s6;s1s9;s2s6;s2s10;s10;s13;s12;s14;s15s17;s7s16;s7;s20;s20;s21;s22;s23s24;s8;s8;s9;s9;s11;s11;s14;s15;s16;s17;s18;s19;s3;s7;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3849.inp" -scrdir="/scratch/" chk=000108307-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 000108307 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 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000226 0.000049 0.118080 0.025923 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.216149e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2219.1114817506 296 688 296 94 94 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 44 44 44 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 0 340.26859999999976 AuxInfo=1/0/N:25,23,24,17,18,9,21,22,14,15,16,19,8,11,20,10,13,12,7,6,3,4,5,2,1/E:(2,3)(7,8)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:44SOOO1O1NNCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6;s8;s6;s1s9;s2s6;s2s10;s10;s13;s12;s14;s15s17;s7s16;s7;s20;s20;s21;s22;s23s24;s8;s8;s9;s9;s11;s11;s14;s15;s16;s17;s18;s19;s3;s7;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.271648 0.000000 1.862859 6.294785 0.000000 1.626063 5.370958 2.812996 0.000000 1.608406 7.845563 2.856508 2.798321 0.000000 4.595650 2.267337 4.471531 4.213231 6.181051 0.000000 5.330536 4.291363 5.885688 3.740800 6.456040 4.904367 0.000000 3.423310 3.688674 3.214411 3.504116 4.959390 1.476737 5.334161 0.000000 2.868160 4.445990 3.466338 3.090847 4.225321 2.510439 5.491780 1.552349 0.000000 5.926748 2.309085 5.700867 5.623674 7.485025 1.422552 5.987869 2.591297 3.543443 0.000000 1.959166 5.863817 2.786625 2.938321 2.975138 3.869702 6.195338 2.579394 1.525252 4.941037 0.000000 4.880966 1.396644 4.945506 4.031433 6.460881 1.382603 3.704335 2.528237 3.272135 2.284302 4.590955 0.000000 6.810323 1.431136 6.680096 6.199752 8.395010 2.270051 5.676194 3.709326 4.569843 1.414279 6.036691 2.270948 0.000000 6.654945 3.643097 6.296131 6.636193 8.133203 2.593517 7.371531 3.266904 4.134049 1.405806 5.381773 3.670643 2.451149 0.000000 8.184429 2.535828 8.012192 7.586604 9.762722 3.615691 6.807440 5.001883 5.832831 2.477605 7.309311 3.630227 1.393982 2.909051 0.000000 4.299301 2.460968 4.585999 3.097141 5.789176 2.496618 2.408673 3.069013 3.509472 3.649774 4.541947 1.401284 3.620988 5.003605 4.928919 0.000000 8.049763 4.174836 7.685694 7.945079 9.536106 3.791474 8.277935 4.654793 5.476070 2.400174 6.762523 4.615209 2.761618 1.416163 2.476588 6.009839 0.000000 8.713625 3.756935 8.432236 8.353086 10.258106 4.183242 8.041900 5.357238 6.187446 2.794600 7.596749 4.602910 2.378835 2.479166 1.418255 5.982942 1.420189 0.000000 5.307986 2.937782 5.691886 3.863484 6.659928 3.770908 1.354869 4.468510 4.818680 4.726511 5.789737 2.467377 4.329797 6.126386 5.455165 1.400219 6.965391 6.690712 0.000000 6.609471 5.312302 7.189896 4.998603 7.593565 6.243890 1.430606 6.754870 6.893562 7.229340 7.572556 4.970207 6.739432 8.630448 7.733097 3.771268 9.434482 9.049804 2.504779 0.000000 6.844264 6.625448 7.567491 5.265599 7.559459 7.317999 2.431373 7.623639 7.601046 8.413449 8.050825 6.132113 8.038860 9.797821 9.086988 4.824536 10.685417 10.377443 3.727693 1.418176 0.000000 7.826860 5.355326 8.286674 6.232704 8.911128 6.739765 2.497242 7.495735 7.771712 7.508224 8.625218 5.377862 6.767736 8.908095 7.553249 4.429805 9.525932 8.939267 3.033656 1.418046 2.460398 0.000000 8.216854 7.743361 8.931708 6.653358 8.849474 8.630597 3.730118 9.005629 8.990147 9.661315 9.447594 7.392798 9.172272 11.058747 10.124849 6.137543 11.873970 11.463220 4.938499 2.446453 1.409385 2.835156 0.000000 9.045052 6.693000 9.544080 7.435434 10.020393 8.146899 3.768600 8.896395 9.131654 8.886934 9.936644 6.781478 8.086033 10.281777 8.780856 5.831284 10.847000 10.185788 4.437270 2.439366 2.822973 1.409510 2.445584 0.000000 9.225134 7.778195 9.839031 7.624312 10.002235 9.000444 4.255446 9.577766 9.681922 9.877097 10.311819 7.677238 9.198826 11.282406 9.994436 6.566087 11.952943 11.382612 5.229556 2.825981 2.447569 2.455546 1.413773 1.415313 0.000000 4.037663 4.333663 3.499632 4.433130 5.452162 2.095082 6.390112 1.102755 2.198839 2.688668 2.936742 3.374445 4.015868 2.876705 5.149504 4.095773 4.281686 5.221382 5.484185 7.804192 8.688239 8.500812 10.067646 9.905781 10.621281 0.000000 2.939687 4.026869 2.382062 2.980572 4.500960 2.110185 4.929025 1.104317 2.203042 3.354612 2.760716 2.746245 4.300127 4.129926 5.632075 2.889102 5.483851 6.104627 4.228947 6.340336 7.125469 7.165327 8.510818 8.542473 9.146106 1.768978 0.000000 2.954697 4.124263 3.922177 2.641683 4.294719 2.671142 4.668843 2.194571 1.105461 3.800811 2.160201 2.958351 4.531384 4.650026 5.820950 2.919139 5.898197 6.388197 4.077588 6.024285 6.708849 6.919415 8.075977 8.247818 8.765058 3.100400 2.655868 0.000000 3.830103 4.726362 4.425233 4.131525 5.023179 2.864366 6.327729 2.191824 1.107643 3.495593 2.128738 3.784373 4.580486 3.802076 5.689111 4.281767 5.053591 5.857272 5.555135 7.698689 8.457060 8.489000 9.821748 9.846576 10.454679 2.470573 3.104281 1.772375 0.000000 2.441448 6.571121 3.671837 3.387493 2.956973 4.707683 6.685509 3.550850 2.207069 5.712795 1.101950 5.348611 6.758372 6.111786 7.991689 5.232319 7.439103 8.265664 6.381247 8.000504 8.371743 9.095744 9.736188 10.359309 10.654542 3.907997 3.819288 2.552016 2.466521 0.000000 2.438186 6.416404 2.591036 3.706517 3.246594 4.252837 7.008401 2.816888 2.239622 5.198180 1.100746 5.167551 6.429430 5.420140 7.654508 5.249119 6.809627 7.788919 6.557246 8.404683 8.897683 9.441276 10.301620 10.770168 11.165473 2.778866 2.924807 3.118686 2.659851 1.821217 0.000000 6.351866 4.506288 5.913516 6.600065 7.734074 2.967297 7.871134 3.124495 3.903004 2.197597 4.929807 4.251512 3.457308 1.093630 4.002582 5.463823 2.188599 3.469371 6.709485 9.200102 10.282470 9.610269 11.595190 11.005460 11.928628 2.423147 4.006235 4.641628 3.493648 5.651360 4.786880 0.000000 8.929018 2.858408 8.811724 8.175791 10.509760 4.445653 6.895116 5.890637 6.683140 3.470222 8.177790 4.166098 2.181460 4.001285 1.092283 5.316974 3.476084 2.204292 5.574705 7.646645 9.037894 7.271373 9.960590 8.398454 9.681920 6.138368 6.441953 6.539000 6.587757 8.836446 8.592672 5.094844 0.000000 3.233649 3.425195 3.645252 2.024827 4.704753 2.753873 2.653930 2.752661 2.988170 4.112835 3.728408 2.142837 4.404424 5.345757 5.772210 1.097310 6.512497 6.691068 2.156645 4.083744 4.873541 5.011845 6.261671 6.366641 6.905320 3.821552 2.360201 2.433738 3.940237 4.423578 4.450245 5.599343 6.272118 0.000000 8.755525 5.268125 8.327719 8.798057 10.182756 4.729207 9.340384 5.405053 6.168124 3.396075 7.344746 5.656857 3.855440 2.169052 3.455981 7.040668 1.094057 2.174079 8.038136 10.515862 11.754263 10.619723 12.955429 11.940318 13.046189 4.861082 6.252835 6.698353 5.637600 7.982998 7.274879 2.507462 4.368620 7.478430 0.000000 9.804684 4.682655 9.508649 9.435294 11.344562 5.275113 8.969458 6.443991 7.250356 3.888097 8.655458 5.637513 3.377472 3.458654 2.171755 6.998433 2.176701 1.093737 7.616079 9.903281 11.257875 9.682344 12.287505 10.869513 12.116879 6.266664 7.189374 7.442754 6.865505 9.298042 8.829550 4.357696 2.533626 7.747873 2.489608 0.000000 6.339567 2.653170 6.646992 4.933166 7.725402 4.124940 2.095040 5.095011 5.543836 4.792851 6.660349 2.742560 4.080071 6.190142 4.997771 2.173393 6.826921 6.335220 1.093286 2.743240 4.128058 2.721923 5.136145 4.095090 5.128673 6.039027 4.975863 4.825826 6.152694 7.254687 7.410003 6.919294 4.921287 3.132443 7.919517 7.165554 0.000000 2.387269 7.005672 1.000864 3.217162 2.953878 5.326308 6.140623 4.153235 4.431212 6.569257 3.681330 5.669851 7.479166 7.197488 8.811193 5.160319 8.567750 9.277340 6.118753 7.344465 7.587172 8.483119 8.898648 9.668709 9.862224 4.435965 3.228124 4.793248 5.409879 4.459537 3.468641 6.831845 9.568095 4.203463 9.214883 10.347875 7.099050 0.000000 4.525942 4.824965 5.201528 2.920164 5.533252 4.977570 1.028844 5.116087 5.132117 6.211602 5.607551 3.968880 6.126010 7.542651 7.358716 2.571451 8.578426 8.503350 2.036249 2.087859 2.540476 3.381084 3.945928 4.526007 4.758029 6.179225 4.611606 4.331314 6.052126 6.055582 6.419396 7.908703 7.570624 2.366466 9.605539 9.485598 2.991224 5.393149 0.000000 6.128773 6.917565 6.960393 4.617475 6.681144 7.271889 2.644607 7.366119 7.219500 8.480049 7.478873 6.217010 8.284578 9.824990 9.434233 4.838799 10.822880 10.655031 3.993660 2.187047 1.097225 3.455045 2.175630 3.920191 3.440924 8.426314 6.816332 6.352661 8.119741 7.740105 8.316481 10.200934 9.503719 4.640788 11.864191 11.592477 4.631478 6.923629 2.303493 0.000000 7.971244 4.593668 8.308453 6.432451 9.196689 6.229370 2.775126 7.156929 7.565714 6.834169 8.569002 4.850212 5.961981 8.211673 6.635037 4.143670 8.716882 8.037722 2.790797 2.200004 3.462062 1.094589 3.929413 2.164120 3.438458 8.106424 6.914673 6.773573 8.210703 9.105012 9.347155 8.989608 6.281356 4.922342 9.808059 8.730175 2.120178 8.590556 3.781629 4.373646 0.000000 8.611975 8.735362 9.396174 7.113929 9.061872 9.484657 4.599602 9.744771 9.641006 10.576656 9.961249 8.297587 10.158377 11.963235 11.150478 6.992947 12.831197 12.471867 5.876017 3.436411 2.169413 3.929453 1.094305 3.439863 2.180167 10.808420 9.209534 8.727407 10.494245 10.182417 10.812169 12.447241 11.017388 6.993272 13.904867 13.317063 6.163403 9.284206 4.630318 2.496951 5.023696 0.000000 9.982495 7.030513 10.414432 8.381771 11.021072 8.696009 4.658434 9.569405 9.879722 9.296936 10.778579 7.315769 8.364271 10.665866 8.903164 6.514927 11.103420 10.320106 5.120451 3.429873 3.917577 2.166981 3.438038 1.094617 2.178849 10.543813 9.265412 9.013877 10.541156 11.227219 11.599793 11.461386 8.396248 7.163857 12.188478 10.913197 4.577040 10.566914 5.496196 5.014799 2.477097 4.346020 0.000000 10.268808 8.790109 10.889263 8.675690 10.989757 10.077466 5.349501 10.671013 10.766992 10.925312 11.384410 8.744857 10.200872 12.329004 10.939070 7.653967 12.960852 12.339725 6.307942 3.920109 3.439331 3.444725 2.180150 2.180675 1.094133 11.712911 10.235395 9.839453 11.530940 11.704596 12.242951 12.995504 10.566150 7.998700 14.054886 13.035881 6.152168 10.878583 5.832005 4.344712 4.335927 2.515097 2.510902 0.000000 C18H19N2O4S(1+) 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 0 340.26859999999976 AuxInfo=1/0/N:25,23,24,17,18,9,21,22,14,15,16,19,8,11,20,10,13,12,7,6,3,4,5,2,1/E:(2,3)(7,8)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:44SOOO1O1NNCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s1;;;s6;s8;s6;s1s9;s2s6;s2s10;s10;s13;s12;s14;s15s17;s7s16;s7;s20;s20;s21;s22;s23s24;s8;s8;s9;s9;s11;s11;s14;s15;s16;s17;s18;s19;s3;s7;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1938354 0.1214997 0.0767434 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= 18528 NPrTT= 94109 LenC2= 14825 LenP2D= 44889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 7.10D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 278 278 278 278 278 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1503.18366284545 -1503.25832838058 -0.074665535127 -1498.79077955329 4.467548827290 -1503.35309118379 -4.562311630509 -1503.68484402072 -0.331752836923 -1503.12378300496 0.561061015752 -1503.81560292728 -0.691819922315 -1503.88620528224 -0.070602354960 -1503.91809184304 -0.031886560806 -1503.92322985980 -0.005138016752 -1503.92354171061 -0.000311850816 -1503.92361826167 -0.000076551052 -1503.92362432199 -0.000006060326 -1503.92378461250 -0.000160290509 -1503.92376919285 0.000015419655 -1503.92378804617 -0.000018853320 -1503.92379153571 -0.000003489542 -1503.92379349930 -0.000001963592 -1503.92379404484 -0.000000545545 -1503.92379408856 -0.000000043713 -1503.92379408952 -0.000000000965 -1503.92379408974 -0.000000000218 -1503.92379408981 -0.000000000065 -1503.92379409 23 1.497603073282e+03 -7.939333636862e+03 2.718695287740e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285526 IEndB= 285526 NGot= 939524096 MDV= 939343123 LenX= 939343123 LenY= 939255066 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523356 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.90D-14 1.00D-09 XBig12= 2.38D+03 4.40D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 4.44D+02 4.63D+00. 132 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 2.13D+00 1.29D-01. 132 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 8.58D-04 2.88D-03. 101 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 1.66D-07 2.93D-05. 14 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 1.51D-11 4.56D-07. 3 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 3.15D-15 6.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 646 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 313.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 529.198 -40.893 287.476 2.706 0.895 123.197 1089.782 -83.829 581.139 28.613 -8.243 225.832 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5825.100S Wed Oct 4 16:15:36 2017 -88.43217 -18.97253 -18.91882 -18.90390 -18.90219 -14.21068 -14.18513 -10.15739 -10.10014 -10.09545 -10.09044 -10.08945 -10.08680 -10.06746 -10.05852 -10.04262 -10.03908 -10.03887 -10.03084 -10.02989 -10.01717 -10.01694 -10.01028 -10.00907 -10.00498 -8.02282 -6.04268 -6.04185 -6.03934 -1.17881 -1.11888 -1.03523 -1.03463 -1.02103 -1.01837 -0.91964 -0.88822 -0.88572 -0.85995 -0.82658 -0.81316 -0.81013 -0.78560 -0.77685 -0.75668 -0.73070 -0.70738 -0.69625 -0.69093 -0.67191 -0.66407 -0.64471 -0.61877 -0.61538 -0.60730 -0.59757 -0.58488 -0.58178 -0.57520 -0.56199 -0.55004 -0.54497 -0.53986 -0.53421 -0.53145 -0.52441 -0.52068 -0.50422 -0.50034 -0.49625 -0.49340 -0.49282 -0.48602 -0.48140 -0.47892 -0.47282 -0.45838 -0.45154 -0.44994 -0.43752 -0.43133 -0.42065 -0.42019 -0.40881 -0.40281 -0.39251 -0.38007 -0.37642 -0.37393 -0.36550 -0.34826 -0.33944 -0.33226 -0.30088 -0.23894 -0.21981 -0.18781 -0.16150 -0.15242 -0.14266 -0.13610 -0.12988 -0.11219 -0.09836 -0.08177 -0.06185 -0.05837 -0.04684 -0.04442 -0.02897 -0.02363 -0.01742 -0.01485 -0.01057 -0.00808 0.00020 0.00509 0.01834 0.02182 0.02697 0.02832 0.04035 0.04236 0.04560 0.05159 0.05565 0.05762 0.06560 0.06998 0.07324 0.08405 0.09529 0.09775 0.10687 0.11332 0.11459 0.11990 0.12447 0.13242 0.14210 0.14490 0.15462 0.15647 0.16489 0.16761 0.17577 0.17778 0.18462 0.19085 0.19350 0.19992 0.20397 0.21051 0.21245 0.22047 0.22635 0.23180 0.23299 0.23697 0.24409 0.24752 0.25200 0.25796 0.25949 0.26675 0.26853 0.27323 0.28095 0.28434 0.28962 0.29236 0.29700 0.29993 0.30154 0.30409 0.30829 0.31944 0.32165 0.33220 0.33437 0.34150 0.34640 0.35425 0.36350 0.36754 0.37622 0.38219 0.38465 0.40081 0.41060 0.41558 0.42440 0.45435 0.46378 0.47372 0.48079 0.48643 0.49257 0.49738 0.50350 0.51018 0.51350 0.52484 0.52514 0.54178 0.55420 0.56056 0.57729 0.58455 0.59248 0.60991 0.61342 0.63154 0.63631 0.65144 0.66230 0.67710 0.69303 0.70538 0.73584 0.73994 0.75216 0.76690 0.77596 0.79335 0.80735 0.80958 0.81412 0.82564 0.82786 0.83609 0.84254 0.85810 0.86979 0.87602 0.89786 0.91468 0.92406 0.92971 0.95823 0.97668 0.98405 0.99518 1.00021 1.00971 1.02474 1.04143 1.04943 1.05723 1.08730 1.10346 1.11800 1.13832 1.14236 1.17048 1.18659 1.19183 1.20567 1.22378 1.27129 1.34451 1.36593 1.38830 1.42849 1.46341 1.54701 1.64736 4.90589 4.93628 4.95920 7.09293 22.15029 22.19322 22.25929 22.34683 22.39323 22.42506 22.43866 22.44948 22.45149 22.45425 22.50044 22.50672 22.52534 22.53887 22.56698 22.61861 22.64177 22.66611 31.36182 31.39646 41.23835 41.29229 41.33088 41.38816 191.30307 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 S O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 1.055437 -0.246911 -0.582405 -0.559945 -0.465045 -0.228791 -0.394302 -0.429103 -0.393403 0.299826 -0.585199 0.436698 0.209532 -0.339395 -0.335974 -0.429877 -0.203020 -0.202468 -0.090796 0.521132 -0.417917 -0.346691 -0.184889 -0.207043 -0.233575 0.249516 0.302318 0.284145 0.270920 0.323870 0.313996 0.254085 0.276508 0.317051 0.254302 0.260052 0.266087 0.403012 0.352017 0.240562 0.233317 0.251052 0.247126 0.254188 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O O O N N C C C C C C C C C C C C C C C C C C 1.055437 -0.246911 -0.179392 -0.559945 -0.465045 -0.228791 -0.042285 0.122730 0.161662 0.299826 0.052667 0.436698 0.209532 -0.085311 -0.059467 -0.112827 0.051282 0.057584 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