Gaussian 09 GINC-KIMIK2031 CBGUSER 000176098 EM64L-G09RevD.01 21-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 244.15809999999988 0 1 AuxInfo=1/0/N:18,19,13,15,17,12,7,16,11,10,8,14,5,6,9,4,3,1,2/E:(1,2)/CRV:5.3,8.3,9.3,10.3,16.1,17.1/rA:39OOO1O1CCCCCC3C3CCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s1s5;s2s8;s6;s9s10;s9;s5;s12;s11s14;s3s6;s4s10;s14;s14;s7;s7;s8;s12;s12;s13;s13;s13;s15;s15;s16;s1;s2;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9088.inp" -scrdir="/scratch/" chk=000176098.chk nprocshared=4 mem=7500MB #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 000176098 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 16 17 18 18 18 19 19 19 8 31 9 32 16 17 6 7 8 13 7 10 16 20 21 9 22 11 12 11 17 15 14 23 24 25 26 27 15 18 19 28 29 30 33 34 35 36 37 38 39 1.4249 0.9726 1.4287 0.9716 1.2265 1.2165 1.5115 1.5079 1.5073 1.5041 1.5077 1.4793 1.4812 1.0859 1.0817 1.5396 1.0976 1.5119 1.5328 1.3499 1.4745 1.5098 1.5475 1.098 1.096 1.0954 1.0956 1.0957 1.546 1.535 1.5392 1.0953 1.096 1.1036 1.1009 1.0957 1.0957 1.0958 1.0957 1.0926 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 6 6 7 7 8 5 5 7 7 10 5 5 6 6 20 1 1 1 5 5 9 2 2 2 8 8 11 6 6 11 9 9 10 9 9 9 14 14 23 5 5 5 25 25 26 12 12 12 15 15 18 11 11 11 14 14 28 3 3 6 4 4 10 14 14 14 34 34 35 14 14 14 37 37 38 1 2 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 31 32 8 13 8 13 13 10 16 10 16 16 20 21 20 21 21 5 9 22 9 22 22 8 11 12 11 12 12 11 17 17 10 15 15 14 23 24 23 24 24 25 26 27 26 27 27 15 18 19 18 19 19 14 28 29 28 29 29 6 30 30 10 33 33 34 35 36 35 36 36 37 38 39 38 39 39 107.5742 110.0891 118.0447 117.4756 124.3613 114.9829 112.5673 117.4169 117.6135 120.2948 117.843 113.6037 118.6306 120.0354 118.3887 119.3855 111.5747 109.9218 109.8177 106.8799 113.7439 107.3194 108.8978 109.7392 108.2606 108.7365 113.5381 113.736 102.4644 122.8641 119.7957 117.3241 121.0697 110.3068 128.3732 105.2357 110.3009 112.0927 109.9044 111.4138 107.897 110.6673 110.5162 113.2579 107.908 106.5051 107.7536 104.1169 110.4342 112.0674 111.1856 110.9211 108.1276 105.4154 111.1045 109.5896 111.7264 110.3033 108.6695 123.446 120.5592 115.991 121.9539 121.1479 116.8104 111.0137 111.1046 111.4132 108.0122 107.6043 107.5224 110.9542 112.9381 110.6748 107.7947 107.5457 106.6831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 31 31 31 32 32 32 8 8 13 13 8 8 13 13 6 6 6 7 7 7 13 13 13 6 6 6 7 7 7 8 8 8 10 10 16 16 5 5 7 7 16 16 5 5 7 7 10 10 1 1 1 5 5 5 22 22 22 2 2 8 8 12 12 2 2 2 8 8 8 11 11 11 6 6 17 17 6 6 11 11 9 9 9 10 10 10 9 9 9 23 23 23 24 24 24 12 12 12 18 18 18 19 19 19 12 12 12 15 15 15 19 19 19 12 12 12 15 15 15 18 18 18 1 1 1 2 2 2 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 8 8 8 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 7 7 7 7 10 10 10 10 10 10 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 17 17 17 17 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 5 9 22 8 11 12 10 16 10 16 20 21 20 21 1 9 22 1 9 22 1 9 22 25 26 27 25 26 27 25 26 27 20 21 20 21 11 17 11 17 11 17 3 30 3 30 3 30 2 11 12 2 11 12 2 11 12 10 15 10 15 10 15 14 23 24 14 23 24 14 23 24 9 15 9 15 4 33 4 33 14 28 29 14 28 29 15 18 19 15 18 19 15 18 19 11 28 29 11 28 29 11 28 29 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 66.8156 -59.0472 -177.0245 120.7884 -3.6269 -114.2314 4.6203 -136.6766 144.717 3.4201 146.6666 3.5791 0.4178 -142.6697 -154.8638 -31.2647 89.2532 -83.7657 39.8334 160.3513 63.1849 -173.216 -52.6981 161.2894 -79.235 41.7762 93.6946 -146.8299 -25.8187 -56.5258 62.9497 -176.0391 -145.3253 -3.6931 1.0872 142.7194 11.9432 -166.5576 -57.5247 123.9745 154.7397 -23.7611 82.7125 -97.9892 151.4118 -29.29 -60.0061 119.2922 44.764 166.0573 -77.2812 -78.8917 42.4016 159.0631 161.4818 -77.2249 39.4367 93.7272 -91.5609 -28.3903 146.3216 -151.4793 23.2327 79.9219 -161.5898 -41.3393 -157.4799 -38.9917 81.2589 -34.5242 83.9641 -155.7854 0.7455 -172.9247 179.2811 5.6109 -31.4726 151.8998 149.9448 -26.6827 -2.8523 118.3471 -121.5496 171.3686 -67.4319 52.6713 33.4144 152.845 -86.5369 -85.3398 34.0908 154.7089 155.1179 -85.4515 35.1667 -18.6496 -139.4431 99.5698 -137.5687 101.6378 -19.3494 102.0729 -18.7205 -139.7077 62.7865 -176.9932 -57.1246 177.8454 -61.9342 57.9344 -60.1589 60.0614 179.93 -57.0208 64.138 -176.3316 -172.9164 -51.7576 67.7728 64.9255 -173.9157 -54.3853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 11062 LenP2D= 36492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.17D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00196 0.00252 0.00302 0.00506 0.00695 0.00861 0.01106 0.01146 0.01207 0.01412 0.01917 0.02120 0.02273 0.02592 0.02676 0.03089 0.03209 0.03434 0.03824 0.04341 0.04519 0.04706 0.04845 0.05041 0.05143 0.05411 0.05426 0.05507 0.05527 0.05569 0.05639 0.05712 0.05988 0.06504 0.06787 0.07223 0.07267 0.07486 0.07890 0.08525 0.09432 0.09975 0.10133 0.10815 0.12247 0.12899 0.14408 0.15368 0.15631 0.15826 0.15974 0.15999 0.16001 0.16001 0.16004 0.16024 0.16036 0.16092 0.16146 0.16198 0.16510 0.16940 0.18053 0.19463 0.20711 0.21190 0.22049 0.22224 0.23407 0.24419 0.25723 0.26408 0.26856 0.28313 0.28711 0.28957 0.29054 0.29259 0.30269 0.30827 0.31127 0.32185 0.32902 0.33378 0.33620 0.33792 0.33958 0.34031 0.34105 0.34131 0.34149 0.34156 0.34162 0.34165 0.34181 0.34198 0.34208 0.34219 0.34467 0.34721 0.35247 0.35840 0.36218 0.39451 0.41437 0.52520 0.53093 0.54074 0.90477 0.93958 RFO step: Lambda=-9.31563041D-08. 1 2 3 0.00118167 0.00000111 0.00000000 0.00000095 0.00000032 0.00000032 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 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 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 2.77316 1.88637 2.86851 1.87308 2.37096 2.38225 2.98872 2.87825 2.91236 2.89124 2.92931 2.84245 2.84127 2.07195 2.06522 2.92866 2.08972 2.87035 2.90641 2.59618 2.81036 2.88374 2.96297 2.09219 2.08417 2.08709 2.08973 2.08498 2.98209 2.92556 2.93143 2.09205 2.09132 2.11473 2.10763 2.09037 2.09074 2.09090 2.09032 2.08507 2.09128 1.83734 1.90507 2.03087 2.09133 2.15263 2.06090 1.93503 2.05874 1.99010 2.08402 2.06728 2.02535 2.03669 2.11630 2.04051 2.05039 1.97778 1.93294 1.90621 1.82969 2.02473 1.86818 1.89115 1.86203 1.89845 1.85245 2.01411 2.01402 1.81492 2.14400 2.04839 2.08435 2.13031 1.90234 2.25041 1.85798 1.89926 1.93983 1.91929 1.96568 1.88123 1.88926 1.94393 1.96651 1.88920 1.88840 1.88442 1.81749 1.93237 1.93737 1.93569 1.93099 1.90884 1.86041 1.95719 1.92805 1.93282 1.93154 1.85509 2.16102 2.11248 2.00808 2.15787 2.10362 2.02057 1.93276 1.93906 1.94422 1.87837 1.88223 1.88468 1.93045 1.93698 1.93360 1.87915 1.88043 1.90141 1.56470 -0.68591 -2.70931 1.72360 -0.45960 -2.40307 0.10423 -2.36248 2.51160 0.04489 2.59565 0.05736 0.03811 -2.50018 -2.65968 -0.47444 1.63853 -1.44067 0.74457 2.85755 1.15331 -2.94464 -0.83166 2.96068 -1.24758 0.87310 1.74738 -2.46088 -0.34020 -0.87866 1.19627 -2.96624 -2.54896 -0.10809 0.09460 2.53546 0.11792 3.13692 -1.05677 1.96223 2.57128 -0.69291 1.91539 -1.16571 3.05843 -0.02267 -0.56476 2.63733 0.72587 2.83680 -1.32686 -1.47294 0.63799 2.75751 2.70961 -1.46265 0.65688 1.65197 -1.50457 -0.43909 2.68755 -2.66283 0.46381 1.44242 -2.77293 -0.70395 -2.78268 -0.71483 1.35414 -0.55889 1.50896 -2.70525 0.05565 -3.06777 -2.96093 0.19884 -0.26216 2.93013 2.76120 -0.32969 -0.18972 1.92817 -2.28916 2.93558 -1.22971 0.83614 0.44245 2.52380 -1.63586 -1.61219 0.46917 2.59269 2.57252 -1.62931 0.49421 -0.15625 -2.28959 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0.00003 0.00005 -0.00014 0.00007 0.00035 -0.00038 0.00010 -0.00020 0.00006 0.00008 -0.00006 -0.00002 0.00005 0.00000 -0.00007 0.00003 -0.00002 -0.00004 -0.00001 0.00002 0.00000 0.00000 0.00012 -0.00010 0.00001 0.00000 -0.00003 -0.00090 -0.00055 -0.00070 0.00122 0.00147 0.00128 -0.00029 -0.00009 -0.00007 0.00013 -0.00030 -0.00018 -0.00004 0.00008 0.00078 0.00037 0.00055 0.00089 0.00048 0.00066 0.00062 0.00021 0.00038 0.00075 0.00084 0.00087 0.00079 0.00088 0.00092 0.00103 0.00112 0.00115 0.00000 0.00010 0.00005 0.00016 -0.00030 0.00013 -0.00032 0.00010 -0.00042 0.00000 0.00016 0.00032 0.00021 0.00037 0.00033 0.00049 0.00002 -0.00036 -0.00009 0.00044 0.00006 0.00033 0.00023 -0.00015 0.00012 -0.00122 -0.00143 -0.00071 -0.00092 -0.00095 -0.00116 0.00007 -0.00005 0.00000 -0.00014 -0.00026 -0.00021 0.00006 -0.00006 -0.00001 0.00080 0.00105 0.00036 0.00062 0.00002 0.00036 0.00042 0.00076 0.00179 0.00216 0.00220 0.00156 0.00193 0.00197 0.00098 0.00099 0.00093 0.00098 0.00099 0.00093 0.00103 0.00104 0.00099 -0.00165 -0.00218 -0.00219 -0.00169 -0.00222 -0.00223 -0.00157 -0.00210 -0.00210 0.00021 0.00021 0.00018 0.00013 0.00013 0.00010 0.00012 0.00012 0.00009 0.00066 0.00075 0.00073 0.00071 0.00079 0.00077 0.00073 0.00082 0.00080 0.00007 0.00002 0.00007 0.00001 0.00002 -0.00009 0.00011 -0.00005 -0.00004 0.00007 0.00007 0.00010 -0.00016 0.00000 0.00002 -0.00019 0.00002 0.00013 -0.00005 -0.00001 0.00014 0.00005 -0.00001 0.00005 -0.00001 0.00000 0.00001 0.00000 -0.00009 0.00001 0.00005 -0.00005 0.00006 0.00002 0.00005 0.00000 0.00000 0.00000 0.00002 -0.00006 -0.00001 0.00003 -0.00016 0.00024 -0.00011 0.00010 -0.00015 -0.00004 -0.00015 0.00008 0.00010 0.00007 -0.00007 0.00016 -0.00004 0.00017 -0.00010 -0.00013 -0.00017 -0.00013 0.00010 0.00000 0.00017 0.00007 -0.00020 -0.00012 -0.00001 0.00008 0.00013 0.00011 0.00006 0.00014 -0.00015 -0.00004 0.00004 0.00000 -0.00004 -0.00010 0.00019 -0.00013 0.00008 -0.00001 0.00005 0.00007 -0.00007 0.00002 -0.00013 0.00006 -0.00012 0.00004 0.00011 0.00000 0.00010 -0.00012 0.00009 0.00040 -0.00047 0.00020 -0.00030 0.00006 0.00012 -0.00011 -0.00003 0.00006 0.00009 -0.00017 -0.00002 -0.00003 0.00000 0.00000 0.00005 0.00001 -0.00008 0.00006 -0.00009 0.00006 -0.00004 0.00010 -0.00071 -0.00047 -0.00054 -0.00038 -0.00028 -0.00035 -0.00016 0.00005 -0.00005 0.00016 -0.00042 -0.00036 -0.00021 -0.00015 0.00089 0.00056 0.00077 0.00106 0.00073 0.00094 0.00083 0.00050 0.00071 0.00114 0.00124 0.00132 0.00122 0.00132 0.00140 0.00135 0.00145 0.00153 -0.00012 -0.00026 0.00010 -0.00004 -0.00059 -0.00010 -0.00050 -0.00002 -0.00075 -0.00026 0.00222 0.00254 0.00221 0.00253 0.00247 0.00278 -0.00041 -0.00066 -0.00033 -0.00006 -0.00031 0.00002 -0.00033 -0.00058 -0.00025 -0.00077 -0.00109 -0.00047 -0.00080 -0.00078 -0.00110 -0.00004 -0.00027 -0.00022 -0.00022 -0.00045 -0.00041 0.00005 -0.00017 -0.00013 0.00089 0.00129 0.00038 0.00078 -0.00042 -0.00007 0.00006 0.00041 0.00169 0.00224 0.00226 0.00134 0.00189 0.00190 0.00093 0.00088 0.00082 0.00114 0.00109 0.00103 0.00119 0.00114 0.00108 -0.00156 -0.00223 -0.00224 -0.00153 -0.00220 -0.00222 -0.00145 -0.00212 -0.00213 0.00024 0.00021 0.00019 0.00012 0.00008 0.00007 0.00016 0.00013 0.00011 0.00062 0.00068 0.00078 0.00064 0.00070 0.00080 0.00065 0.00071 0.00082 2.77322 1.88639 2.86858 1.87309 2.37098 2.38216 2.98883 2.87820 2.91232 2.89131 2.92939 2.84255 2.84111 2.07194 2.06524 2.92846 2.08974 2.87048 2.90637 2.59617 2.81050 2.88378 2.96296 2.09223 2.08417 2.08709 2.08973 2.08498 2.98200 2.92557 2.93147 2.09201 2.09137 2.11475 2.10769 2.09037 2.09075 2.09091 2.09034 2.08501 2.09127 1.83737 1.90492 2.03111 2.09123 2.15273 2.06076 1.93499 2.05858 1.99018 2.08413 2.06735 2.02528 2.03685 2.11626 2.04068 2.05028 1.97766 1.93276 1.90608 1.82979 2.02472 1.86835 1.89122 1.86183 1.89833 1.85244 2.01419 2.01414 1.81503 2.14406 2.04853 2.08420 2.13027 1.90238 2.25041 1.85794 1.89916 1.94002 1.91916 1.96576 1.88123 1.88931 1.94399 1.96643 1.88922 1.88826 1.88449 1.81737 1.93241 1.93748 1.93569 1.93109 1.90872 1.86050 1.95760 1.92758 1.93302 1.93124 1.85515 2.16114 2.11238 2.00804 2.15794 2.10372 2.02040 1.93274 1.93902 1.94421 1.87837 1.88228 1.88469 1.93037 1.93704 1.93350 1.87921 1.88039 1.90152 1.56399 -0.68638 -2.70984 1.72322 -0.45988 -2.40341 0.10407 -2.36243 2.51155 0.04504 2.59523 0.05700 0.03790 -2.50033 -2.65879 -0.47389 1.63930 -1.43961 0.74530 2.85848 1.15414 -2.94414 -0.83095 2.96182 -1.24634 0.87442 1.74860 -2.45956 -0.33880 -0.87730 1.19772 -2.96471 -2.54908 -0.10836 0.09469 2.53542 0.11733 3.13681 -1.05727 1.96221 2.57053 -0.69317 1.91761 -1.16317 3.06064 -0.02015 -0.56229 2.64011 0.72546 2.83614 -1.32719 -1.47300 0.63768 2.75753 2.70928 -1.46323 0.65663 1.65121 -1.50566 -0.43956 2.68675 -2.66360 0.46271 1.44238 -2.77319 -0.70417 -2.78290 -0.71529 1.35373 -0.55883 1.50878 -2.70538 0.05654 -3.06648 -2.96055 0.19962 -0.26257 2.93007 2.76127 -0.32928 -0.18803 1.93042 -2.28690 2.93692 -1.22782 0.83805 0.44338 2.52468 -1.63504 -1.61105 0.47026 2.59372 2.57371 -1.62817 0.49529 -0.15781 -2.29182 1.93871 -2.23688 1.91230 -0.14037 1.92496 -0.20905 -2.26171 1.06132 -3.13546 -1.03342 3.06980 -1.12698 0.97506 -1.07897 1.00744 3.10948 -1.13410 0.95051 3.06528 3.14033 -1.05825 1.05653 1.00315 3.08776 -1.08065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000012 0.006425 0.001182 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.496392e-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 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 16 17 18 18 18 19 19 19 8 31 9 32 16 17 6 7 8 13 7 10 16 20 21 9 22 11 12 11 17 15 14 23 24 25 26 27 15 18 19 28 29 30 33 34 35 36 37 38 39 1.4675 0.9982 1.518 0.9912 1.2547 1.2606 1.5816 1.5231 1.5412 1.53 1.5501 1.5042 1.5035 1.0964 1.0929 1.5498 1.1058 1.5189 1.538 1.3738 1.4872 1.526 1.5679 1.1071 1.1029 1.1044 1.1058 1.1033 1.5781 1.5481 1.5512 1.1071 1.1067 1.1191 1.1153 1.1062 1.1064 1.1065 1.1061 1.1034 1.1067 -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 = -0.0001|-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 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 8 9 6 6 7 7 8 5 5 7 7 10 5 5 6 6 20 1 1 1 5 5 9 2 2 2 8 8 11 6 6 11 9 9 10 9 9 9 14 14 23 5 5 5 25 25 26 12 12 12 15 15 18 11 11 11 14 14 28 3 3 6 4 4 10 14 14 14 34 34 35 14 14 14 37 37 38 1 2 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 31 32 8 13 8 13 13 10 16 10 16 16 20 21 20 21 21 5 9 22 9 22 22 8 11 12 11 12 12 11 17 17 10 15 15 14 23 24 23 24 24 25 26 27 26 27 27 15 18 19 18 19 19 14 28 29 28 29 29 6 30 30 10 33 33 34 35 36 35 36 36 37 38 39 38 39 39 105.2717 109.1526 116.3603 119.8245 123.3367 118.0811 110.8691 117.9569 114.0243 119.4057 118.4462 116.0439 116.6939 121.2551 116.9127 117.4785 113.3187 110.7491 109.2179 104.8333 116.0083 107.0387 108.3551 106.6864 108.773 106.1374 115.3998 115.3946 103.9874 122.8421 117.3642 119.4247 122.0581 108.9962 128.9391 106.4545 108.8194 111.1442 109.9671 112.6252 107.7867 108.2465 111.3788 112.6726 108.2433 108.1972 107.9695 104.1344 110.7166 111.0032 110.9067 110.6376 109.3685 106.5937 112.1389 110.4694 110.7423 110.669 106.2889 123.8171 121.0365 115.0544 123.637 120.5287 115.7702 110.7391 111.0997 111.3954 107.6227 107.8437 107.9841 110.6065 110.9807 110.787 107.6674 107.741 108.943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 31 31 31 32 32 32 8 8 13 13 8 8 13 13 6 6 6 7 7 7 13 13 13 6 6 6 7 7 7 8 8 8 10 10 16 16 5 5 7 7 16 16 5 5 7 7 10 10 1 1 1 5 5 5 22 22 22 2 2 8 8 12 12 2 2 2 8 8 8 11 11 11 6 6 17 17 6 6 11 11 9 9 9 10 10 10 9 9 9 23 23 23 24 24 24 12 12 12 18 18 18 19 19 19 12 12 12 15 15 15 19 19 19 12 12 12 15 15 15 18 18 1 1 1 2 2 2 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 8 8 8 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 7 7 7 7 10 10 10 10 10 10 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 17 17 17 17 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 5 9 22 8 11 12 10 16 10 16 20 21 20 21 1 9 22 1 9 22 1 9 22 25 26 27 25 26 27 25 26 27 20 21 20 21 11 17 11 17 11 17 3 30 3 30 3 30 2 11 12 2 11 12 2 11 12 10 15 10 15 10 15 14 23 24 14 23 24 14 23 24 9 15 9 15 4 33 4 33 14 28 29 14 28 29 15 18 19 15 18 19 15 18 19 11 28 29 11 28 29 11 28 29 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 89.6507 -39.2998 -155.2318 98.7551 -26.333 -137.6857 5.9721 -135.3603 143.9042 2.5718 148.7198 3.2867 2.1833 -143.2498 -152.3883 -27.1837 93.881 -82.544 42.6606 163.7253 66.0799 -168.7154 -47.6508 169.6345 -71.481 50.0251 100.1174 -140.9982 -19.492 -50.3434 68.5411 -169.9528 -146.0448 -6.1933 5.4199 145.2714 6.7561 179.7321 -60.5486 112.4274 147.3232 -39.7008 109.7437 -66.7903 175.2349 -1.299 -32.3581 151.1079 41.5893 162.5366 -76.0235 -84.3933 36.554 157.9939 155.2492 -83.8035 37.6363 94.6511 -86.2055 -25.1581 153.9853 -152.5688 26.5746 82.6444 -158.877 -40.3332 -159.4356 -40.957 77.5868 -32.0218 86.4568 -154.9994 3.1886 -175.77 -169.6487 11.3926 -15.0205 167.8843 158.2053 -18.8899 -10.8701 110.4762 -131.1591 168.1966 -70.4571 47.9075 25.3504 144.6033 -93.7281 -92.3715 26.8814 148.55 147.3946 -93.3525 28.3161 -8.9524 -131.1837 111.2081 -128.0759 109.6927 -7.9155 110.3749 -11.8564 -129.4646 60.7955 -179.6604 -59.2216 175.8797 -64.5761 55.8626 -61.8294 57.7147 178.1534 -65.0146 54.4212 175.5829 179.8911 -60.6732 60.4886 57.4392 176.875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.15809999999988 AuxInfo=1/0/N:18,19,13,15,17,12,7,16,11,10,8,14,5,6,9,4,3,1,2/E:(1,2)/CRV:5.3,8.3,9.3,10.3,16.1,17.1/rA:39OOO1O1CCCCCC3C3CCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s1s5;s2s8;s6;s9s10;s9;s5;s12;s11s14;s3s6;s4s10;s14;s14;s7;s7;s8;s12;s12;s13;s13;s13;s15;s15;s16;s1;s2;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.705850 0.000000 5.493749 5.783961 0.000000 6.468877 5.298623 3.170488 0.000000 2.401241 3.147817 3.265047 4.429108 0.000000 3.757537 3.538921 2.387634 2.931758 1.511550 0.000000 3.327137 3.144554 3.661665 3.962966 1.507948 1.507666 0.000000 1.424926 2.428431 4.276922 5.178820 1.507282 2.588251 2.666740 0.000000 2.426592 1.428671 4.851282 4.808390 2.551684 2.933470 3.116352 1.539609 0.000000 4.227227 3.230689 3.009600 2.356421 2.555853 1.479312 2.590672 2.903388 2.492969 0.000000 3.771436 2.383421 4.152402 3.484705 2.926558 2.485555 3.198489 2.552563 1.511931 1.349932 0.000000 3.147314 2.407793 5.878257 5.839339 3.889161 4.301040 4.638925 2.572890 1.532811 3.614813 2.373992 0.000000 2.941091 4.517031 3.340303 5.390140 1.504073 2.577761 2.540072 2.504832 3.887976 3.833885 4.327090 5.033910 0.000000 4.573868 3.017463 6.350336 5.595179 4.884118 4.856440 5.348311 3.827907 2.447625 3.751123 2.431156 1.547477 6.180598 0.000000 4.882344 3.180963 5.256464 4.112864 4.405217 3.925823 4.674361 3.788195 2.479915 2.575349 1.509831 2.439610 5.761917 1.545969 0.000000 4.943633 5.020089 1.226491 2.796738 2.560128 1.481207 2.559890 3.805521 4.332695 2.477310 3.712048 5.586801 2.893194 6.083506 4.998604 0.000000 5.696590 4.498091 3.127729 1.216481 3.903105 2.555474 3.745654 4.348176 3.829564 1.474538 2.413292 4.713210 5.011184 4.445936 2.969250 2.858169 0.000000 5.664230 4.501496 7.151549 6.544873 6.066235 6.036463 6.710825 4.934794 3.771362 4.882781 3.674565 2.531712 7.222044 1.535004 2.541941 7.109320 5.354653 0.000000 5.173937 3.077326 7.499641 6.326584 5.719478 5.709028 5.885408 4.707147 3.218838 4.644904 3.360923 2.560025 7.104726 1.539243 2.541404 7.045374 5.307023 2.489130 0.000000 4.027373 4.116499 3.896206 4.411770 2.241084 2.238116 1.085937 3.567507 4.182727 3.496476 4.254308 5.698601 2.694941 6.433120 5.723008 2.738882 4.453843 7.794094 6.929328 0.000000 3.402429 2.490644 4.569670 4.221818 2.253185 2.245785 1.081690 2.917165 2.920404 2.805616 3.094037 4.427822 3.460215 5.003172 4.434931 3.467324 3.949331 6.469578 5.272833 1.792535 0.000000 2.035565 3.344871 4.148874 5.480834 2.112290 3.052363 3.509199 1.097640 2.160993 3.269604 2.933902 2.665928 2.660318 3.961475 3.970458 3.996269 4.572502 4.771300 5.095162 4.345273 3.920817 0.000000 3.351693 3.341310 5.657100 6.067151 4.012726 4.478842 5.037838 2.685002 2.173220 3.874135 2.817467 1.097975 4.928089 2.181089 2.888694 5.583447 4.907005 2.590965 3.465771 6.062407 5.045478 2.313811 0.000000 3.096083 2.564663 6.800913 6.815041 4.451799 5.093340 5.170317 3.026633 2.194164 4.559704 3.332310 1.095983 5.506494 2.198703 3.386529 6.438711 5.726914 3.007539 2.660168 6.183470 4.849407 3.206984 1.773790 0.000000 2.604947 4.665938 4.432438 6.377616 2.150574 3.485732 3.080205 2.740545 4.216691 4.679136 4.965990 5.268339 1.095354 6.567277 6.372568 3.953446 5.959689 7.619290 7.382111 3.151192 3.816960 2.960698 5.196170 5.531612 0.000000 3.378676 5.078213 3.103223 5.588609 2.148865 3.003623 3.412394 2.788328 4.177886 4.059061 4.522783 5.090730 1.095597 6.242083 5.834931 3.078154 5.122196 7.087235 7.348313 3.668022 4.335886 2.488238 4.750455 5.635986 1.771482 0.000000 3.914940 5.231921 3.186732 5.331008 2.182744 2.781529 2.651029 3.474552 4.725787 4.211677 4.959037 5.982704 1.095722 7.020336 6.432038 2.648348 5.199335 8.108444 7.901232 2.385534 3.675521 3.699755 5.924730 6.497483 1.755666 1.770041 0.000000 5.635036 3.521995 5.788610 4.013768 5.047353 4.380049 5.009033 4.597809 3.214091 2.975560 2.161062 3.321353 6.475333 2.200759 1.095301 5.419593 3.044750 3.154705 2.566459 6.003476 4.613783 4.931423 3.922476 4.127739 7.103384 6.658259 7.041802 0.000000 5.493564 4.160930 5.068540 4.093378 4.833760 4.243746 5.260513 4.283758 3.221581 2.869466 2.142524 3.021381 6.047930 2.183364 1.095992 5.063629 2.916815 2.546424 3.392396 6.272900 5.203306 4.209480 3.094196 4.040837 6.753129 5.936863 6.698002 1.780289 0.000000 5.588530 5.595639 2.024476 3.059608 3.201844 2.201032 2.752816 4.601021 5.132000 3.267466 4.538874 6.489177 3.379491 6.959789 5.838877 1.103577 3.488405 8.069576 7.787821 2.522560 3.628822 4.927755 6.579421 7.287808 4.342621 3.755104 2.799601 6.122281 5.980054 0.000000 0.972556 2.313115 5.857223 6.483789 2.610711 3.850291 3.080305 1.952729 2.568311 4.333946 3.893229 3.476887 3.321190 4.748478 5.025205 5.125878 5.798835 5.995779 5.085713 3.727088 2.906862 2.838752 3.938685 3.337613 2.957200 3.988556 4.133837 5.620468 5.781182 5.631132 0.000000 3.554681 0.971573 5.745831 4.757187 3.460030 3.461140 3.082002 3.081478 1.984590 2.989010 2.297699 3.018411 4.915467 3.200843 3.021662 4.901547 4.063999 4.735805 3.090078 4.020704 2.260273 4.000514 3.969039 3.330067 5.197712 5.526143 5.482160 3.076739 4.054747 5.377363 3.099211 0.000000 6.226505 4.917366 3.825981 2.019192 4.687012 3.487404 4.709602 4.855746 4.142673 2.202388 2.647608 4.687197 5.804943 4.142060 2.622332 3.805101 1.100873 4.792240 5.074131 5.493779 4.838148 4.932427 4.804865 5.742346 6.734452 5.781793 6.101869 2.663931 2.253245 4.515945 6.401653 4.514943 0.000000 5.817457 4.855344 7.995582 7.553799 6.616575 6.791064 7.328982 5.331307 4.252315 5.752379 4.482409 2.807916 7.708041 2.182450 3.500586 7.930443 6.360561 1.095717 2.736766 8.409424 7.044031 5.150339 2.847223 2.888377 7.969959 7.575441 8.662910 4.087564 3.617937 8.894400 6.156408 5.224753 5.857744 0.000000 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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 H 1S|2S|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 1.13226 0.85949 0.94131 0.90938 1.34355 1.05465 1.07247 0.52443 0.32852 0.25257 1.13225 0.85947 0.93708 0.91891 1.33503 1.15737 0.98139 0.51942 0.40030 0.22236 1.13251 0.85914 0.97986 0.84372 1.31706 0.97455 1.08937 0.42877 0.32655 0.20715 1.13249 0.85917 0.97745 0.85106 1.07865 1.31206 0.99762 0.24202 0.39315 0.31408 1.17421 0.81390 0.73691 0.43124 0.90998 0.84995 0.87921 -0.02495 -0.01164 -0.02485 1.17407 0.81384 0.73215 0.48737 0.91244 0.86658 0.92389 -0.02702 -0.09751 0.03641 1.17416 0.81420 0.73230 0.62275 0.95967 0.88753 0.86554 0.34448 0.17627 0.12273 1.17434 0.81388 0.73774 0.58018 0.89372 0.74621 0.95079 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0.23537 0.51315 0.25721 0.51577 0.26713 0.51581 0.23448 0.51414 0.22971 0.51805 0.29858 0.48922 0.15632 0.49252 0.14404 0.52162 0.28766 0.51496 0.25916 0.51550 0.26708 0.51606 0.26656 0.51489 0.26193 0.51773 0.26554 0.51551 0.27285 3.3561 -0.5973 -1.8625 3.8845 -115.9976 -126.8478 -112.3814 16.6584 6.9342 2.5697 2.4113 -8.4389 6.0276 16.6584 6.9342 2.5697 -6.4017 12.7381 -13.6984 14.1955 -30.5997 -21.5806 2.7298 -6.2924 -0.9108 -2.8268 -3682.6298 -1952.6034 -604.1244 18.3195 90.0203 46.8841 88.3071 -2.7193 -12.1038 -968.6230 -775.6410 -408.9124 -27.3135 -20.8642 8.8876 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.15809999999988 AuxInfo=1/0/N:18,19,13,15,17,12,7,16,11,10,8,14,5,6,9,4,3,1,2/E:(1,2)/CRV:5.3,8.3,9.3,10.3,16.1,17.1/rA:39OOO1O1CCCCCC3C3CCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s1s5;s2s8;s6;s9s10;s9;s5;s12;s11s14;s3s6;s4s10;s14;s14;s7;s7;s8;s12;s12;s13;s13;s13;s15;s15;s16;s1;s2;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.667363 0.000000 5.820110 5.958877 0.000000 6.557063 5.417855 2.994296 0.000000 2.476120 3.274497 3.505524 4.479034 0.000000 3.869583 3.694484 2.436092 2.907592 1.581564 0.000000 3.383512 3.303635 3.797453 3.886682 1.523104 1.550126 0.000000 1.467492 2.461084 4.501302 5.274283 1.541152 2.653489 2.697219 0.000000 2.460196 1.517950 4.926745 4.908998 2.621380 2.996726 3.209737 1.549778 0.000000 4.320239 3.343914 2.953865 2.424438 2.644686 1.504161 2.637236 2.974830 2.531751 0.000000 3.825692 2.468867 4.125008 3.612166 3.004241 2.528107 3.268818 2.593905 1.518923 1.373837 0.000000 3.188983 2.442830 5.951370 6.011719 3.967545 4.374686 4.737098 2.609918 1.538009 3.678491 2.408716 0.000000 3.021217 4.641242 3.748843 5.501110 1.529979 2.692414 2.618118 2.529019 3.941906 3.957936 4.411786 5.076678 0.000000 4.636334 3.099241 6.347189 5.816492 5.000648 4.953886 5.489605 3.894714 2.487977 3.828722 2.488853 1.567938 6.267903 0.000000 4.933998 3.184935 5.226467 4.308883 4.506522 3.988968 4.743379 3.854493 2.478870 2.617515 1.526008 2.481353 5.876499 1.578053 0.000000 5.040452 5.193743 1.254659 2.881772 2.588087 1.503536 2.623712 3.843735 4.383727 2.551282 3.774451 5.636089 2.955595 6.172210 5.100165 0.000000 5.799540 4.540222 3.060825 1.260634 3.995788 2.555506 3.691149 4.461031 3.884294 1.487179 2.471161 4.844503 5.184304 4.581782 3.075328 2.989014 0.000000 5.733083 4.595595 6.988191 6.706459 6.107394 6.032478 6.784044 4.962725 3.776701 4.869825 3.664004 2.563693 7.212761 1.548139 2.574991 7.058478 5.447582 0.000000 5.236196 3.218337 7.591303 6.633561 5.920559 5.921535 6.150854 4.812446 3.331988 4.820909 3.504455 2.570666 7.273071 1.551244 2.573363 7.266203 5.480149 2.529032 0.000000 4.096670 4.297228 4.039747 4.290212 2.241067 2.267958 1.096427 3.601067 4.286406 3.543178 4.331173 5.804717 2.761132 6.585800 5.801238 2.786040 4.384486 7.869596 7.222436 0.000000 3.456178 2.665702 4.642168 4.085225 2.289435 2.271697 1.092869 2.958933 3.037721 2.816271 3.154935 4.550896 3.551607 5.164536 4.472726 3.531398 3.802061 6.587422 5.569965 1.828977 0.000000 2.051172 3.381504 4.442654 5.693718 2.144010 3.149691 3.552750 1.105835 2.168883 3.410397 3.028771 2.695118 2.633309 4.037192 4.119476 4.046976 4.828916 4.791883 5.178387 4.375637 3.979082 0.000000 3.407964 3.382883 5.739061 6.277158 4.068476 4.535853 5.112593 2.719328 2.165598 3.948136 2.863144 1.107138 4.931060 2.206751 2.998599 5.595654 5.111044 2.590359 3.465719 6.134940 5.148182 2.339750 0.000000 3.079849 2.540963 6.896576 6.958047 4.501242 5.155557 5.246825 3.026791 2.192166 4.611909 3.358907 1.102897 5.516491 2.237257 3.414042 6.477235 5.827612 3.123546 2.651655 6.272515 4.958005 3.182111 1.785536 0.000000 2.585386 4.708332 4.846129 6.470432 2.149134 3.591998 3.181752 2.669393 4.190462 4.760397 4.982281 5.204820 1.104439 6.555557 6.398926 4.037749 6.086490 7.520392 7.445448 3.295895 3.927389 2.792948 5.082170 5.428695 0.000000 3.544150 5.216570 3.478415 5.700819 2.190254 3.072800 3.469825 2.865303 4.235868 4.160821 4.596982 5.148626 1.105835 6.322097 5.958494 3.049654 5.319303 7.054470 7.497342 3.699220 4.416784 2.527417 4.771309 5.676379 1.790903 0.000000 3.954953 5.368808 3.702729 5.484385 2.204437 2.939728 2.720980 3.502682 4.805971 4.389559 5.091071 6.054568 1.103326 7.153374 6.596830 2.807841 5.421007 8.144343 8.121706 2.427299 3.748037 3.705746 5.963020 6.522269 1.788349 1.786904 0.000000 5.597801 3.426608 5.797558 4.281030 5.130043 4.464544 5.056449 4.616166 3.175946 3.055757 2.197180 3.315645 6.587451 2.225603 1.107066 5.593915 3.173487 3.245912 2.563633 6.069045 4.598409 5.049892 4.004856 4.079956 7.115544 6.789511 7.213915 0.000000 5.689850 4.225798 5.032046 4.252701 5.018032 4.328047 5.356870 4.475972 3.300522 2.905216 2.175914 3.170630 6.265607 2.224372 1.106678 5.173776 3.021913 2.559948 3.379014 6.368014 5.248762 4.524317 3.354345 4.182406 6.894558 6.175997 6.958274 1.771328 0.000000 5.418253 5.777053 2.067436 3.519149 2.971796 2.222158 2.738302 4.432903 5.153648 3.494477 4.704017 6.498966 2.986122 7.130901 6.091341 1.119068 3.887342 8.094292 8.140223 2.441487 3.717821 4.717665 6.497233 7.250377 4.005989 3.259360 2.427559 6.518204 6.242186 0.000000 0.998225 2.044838 6.254226 6.547595 2.858235 4.061147 3.334873 1.980323 2.430620 4.383047 3.804848 3.244122 3.673012 4.529408 4.831005 5.379882 5.804319 5.792230 4.853191 4.074177 3.094589 2.827320 3.761454 3.007864 3.292189 4.343639 4.476529 5.322496 5.724314 5.732693 0.000000 3.340775 0.991190 5.730114 4.790006 3.330288 3.409793 2.924575 2.956217 2.067340 3.032289 2.443218 3.203282 4.789116 3.555795 3.227702 4.896662 4.044708 5.091405 3.607079 3.872991 2.082486 3.950454 4.121616 3.464450 4.995475 5.448113 5.349557 3.226248 4.256644 5.424098 2.699402 0.000000 6.380735 4.881175 3.869932 2.064348 4.849251 3.537080 4.666545 5.038410 4.195976 2.213114 2.678262 4.846360 6.078272 4.244062 2.677980 4.004940 1.115312 4.913793 5.115846 5.438583 4.655424 5.316741 5.111908 5.861167 6.940475 6.124198 6.417889 2.656318 2.365407 4.958046 6.360823 4.454004 0.000000 5.876540 4.978106 7.841217 7.723345 6.649059 6.794378 7.423299 5.342848 4.268112 5.752920 4.486805 2.821879 7.664561 2.198456 3.542649 7.866170 6.462942 1.106176 2.793933 8.507779 7.206976 5.108931 2.772431 3.015537 7.831057 7.497712 8.661547 4.179056 3.649499 8.868327 5.945791 5.618889 5.988977 0.000000 6.713343 5.283441 7.510615 6.893669 6.930139 6.662244 7.460680 5.892103 4.600145 5.356502 4.229674 3.535407 8.107754 2.203180 2.868782 7.645330 5.665994 1.106373 2.765750 8.542294 7.199052 5.788775 3.667912 4.078632 8.482399 7.963614 8.985993 3.236457 2.668079 8.704189 6.695234 5.642447 4.944914 1.785698 0.000000 5.770602 5.005867 6.391993 6.479709 5.892892 5.776228 6.718544 4.844695 3.895854 4.683348 3.659620 2.819227 6.856378 2.206980 2.802621 6.619614 5.240689 1.106459 3.507006 7.768356 6.698934 4.469234 2.437361 3.563844 7.241788 6.544054 7.779826 3.676803 2.455256 7.687748 6.003130 5.488750 4.738484 1.788284 1.790038 0.000000 5.441866 3.764260 8.420333 7.673719 6.522026 6.730588 6.883252 5.250400 3.913965 5.735586 4.378653 2.863036 7.773191 2.199486 3.541849 8.090434 6.503653 2.756709 1.106148 7.948118 6.316017 5.525496 3.647075 2.559908 7.813631 7.970554 8.690318 3.655474 4.266200 8.949226 5.076322 4.331423 6.160074 2.562799 3.074265 3.791732 0.000000 4.826361 2.499719 7.499642 6.391474 5.530527 5.576533 5.557557 4.535034 3.084754 4.612867 3.387930 2.782212 6.935483 2.202152 2.830977 7.004685 5.339265 3.499948 1.103372 6.584972 4.841005 5.119532 3.843647 2.751730 7.064245 7.316867 7.715419 2.641185 3.834913 7.775608 4.269351 2.782369 5.145595 3.793333 3.800480 4.371571 1.783762 0.000000 6.272571 4.096128 8.034392 6.761061 6.726694 6.512769 6.835236 5.739435 4.211079 5.261417 4.048074 3.537345 8.128781 2.202165 2.827891 7.790534 5.640583 2.796773 1.106655 7.893324 6.220669 6.098218 4.339511 3.735620 8.387750 8.333394 8.926426 2.487903 3.436387 8.696529 5.872869 4.289914 5.092701 3.181316 2.575550 3.807143 1.787250 1.798580 0.000000 0.5507845 0.3199403 0.2427449 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= 225 225 225 225 225 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 11006 LenP2D= 36200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.92D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 226 226 226 226 226 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -882.838694226192 -882.983415567140 -0.144721340947 -883.129244332526 -0.145828765386 -881.353197990441 1.776046342085 -883.047923427193 -1.694725436752 -883.242648183384 -0.194724756191 -883.261258924411 -0.018610741027 -883.263263252004 -0.002004327593 -883.263443300822 -0.000180048818 -883.263454564354 -0.000011263532 -883.263265257873 0.000189306480 -883.263264781132 0.000000476741 -883.263265787548 -0.000001006416 -883.263265916256 -0.000000128708 -883.263265970358 -0.000000054102 -883.263265973744 -0.000000003386 -883.263265973922 -0.000000000178 -883.263265973968 -0.000000000046 -883.263265973993 -0.000000000025 -883.263265974 19 8.804626386466e+02 -5.241579077412e+03 1.888001305930e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 983040000 MDV= 629997018 LenX= 629997018 LenY= 629943677 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.32040814e+00 -2.34996526e-01 -7.32771455e-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 8 8 8 8 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 0.005001163 -0.023850670 0.015639026 0.005069362 -0.029945394 -0.027950670 -0.004283661 0.013773536 0.040610953 -0.056804133 0.032332758 -0.025673843 -0.013365843 -0.014247971 0.006540071 0.000770178 0.020044023 -0.005615617 0.005996532 -0.006293904 -0.024605048 0.000955365 0.013694554 -0.005517757 0.002172544 0.013136800 0.030573260 0.005314923 0.009155167 0.011787124 0.004489606 -0.007764878 0.010178090 0.004183024 -0.001914031 -0.001807623 -0.005995931 -0.007190205 0.008416734 0.010214731 0.000221741 0.003812565 -0.003041792 -0.001195925 -0.003643096 -0.009735405 -0.003133147 -0.025267932 0.036849111 -0.023848879 0.011875472 0.000083675 0.001012639 0.001041690 0.001575427 0.001802505 -0.002072967 -0.007642419 -0.002584167 0.001380864 0.006350578 0.002344170 -0.004473279 0.002219874 -0.002182587 0.004254795 -0.001894526 -0.000021238 0.005363618 0.000367423 -0.005108012 -0.001149565 0.003837044 -0.005351255 -0.000575246 -0.001780219 0.000466028 0.007155502 -0.004790623 0.003509644 -0.001633168 0.003277994 0.007221314 -0.002171700 0.000507791 0.006211399 0.004231329 -0.007723724 -0.002662596 -0.006760204 0.003825855 -0.001548984 -0.018235723 -0.002602641 0.009754272 -0.011404697 0.007862426 0.004476823 0.004554337 0.005053601 -0.004128255 0.000766553 0.003841353 0.005735955 -0.001423341 -0.003760485 0.000345109 0.006014732 0.003592007 -0.004942331 0.000116407 -0.003883586 -0.003796971 -0.004783367 0.003893400 0.006472962 0.000451719 0.056804133 0.012178369 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -883.289201337317 -883.289260346555 -0.000059009238 -883.289260211728 0.000000134827 -883.289260784057 -0.000000572330 -883.289261163421 -0.000000379364 -883.289261203596 -0.000000040175 -883.289261205452 -0.000000001855 -883.289261205679 -0.000000000227 -883.289261205738 -0.000000000059 -883.289261205709 0.000000000029 -883.289261206 10 8.790190227524e+02 -5.182180079215e+03 1.859214286335e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 983040000 MDV= 629997018 LenX= 629997018 LenY= 629943677 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 -18.796133 -18.771265 -18.762978 -18.762426 -9.992884 -9.989421 -9.986379 -9.969778 -9.951174 -9.949412 -9.947141 -9.944940 -9.931183 -9.930761 -9.921084 -9.907467 -9.898601 -9.894508 -9.888213 -0.964872 -0.962635 -0.953831 -0.927842 -0.833310 -0.794263 -0.739673 -0.710754 -0.671369 -0.656684 -0.633550 -0.625045 -0.606727 -0.590488 -0.558540 -0.533602 -0.525190 -0.501398 -0.484188 -0.475437 -0.459929 -0.442961 -0.438510 -0.419682 -0.417961 -0.411633 -0.392792 -0.390251 -0.384605 -0.378951 -0.373821 -0.371638 -0.365493 -0.357796 -0.351611 -0.351243 -0.342416 -0.332317 -0.331330 -0.328980 -0.314766 -0.303728 -0.300732 -0.295885 -0.290305 -0.284627 -0.269112 -0.258331 -0.241642 -0.224028 -0.213697 -0.206089 -0.116382 -0.076026 -0.024015 0.009587 0.054645 0.061952 0.063722 0.072441 0.080300 0.087916 0.089255 0.095942 0.099596 0.110475 0.114140 0.116225 0.120592 0.122594 0.127799 0.135998 0.136500 0.146388 0.150588 0.159429 0.162597 0.163017 0.167109 0.170902 0.178863 0.189961 0.196397 0.199464 0.201680 0.207658 0.215018 0.224382 0.226554 0.240570 0.244252 0.254009 0.262139 0.266811 0.269948 0.282494 0.293735 0.295886 0.303027 0.311698 0.314831 0.321898 0.327951 0.336479 0.337972 0.345772 0.355992 0.367579 0.373302 0.383282 0.386991 0.396735 0.402158 0.409135 0.416070 0.428780 0.438500 0.443508 0.446658 0.459673 0.463856 0.475308 0.488971 0.493808 0.502879 0.509079 0.516790 0.523618 0.541949 0.544558 0.559780 0.575740 0.582600 0.599461 0.617151 0.635667 0.645626 0.654608 0.682016 0.690480 0.730715 0.741217 0.750369 0.766916 0.791536 0.807028 0.810072 0.825488 0.827382 0.854846 0.863352 0.884327 0.892984 0.911873 0.918023 0.927976 0.937015 0.952800 0.966136 0.969661 0.981369 1.013079 1.025898 1.030279 1.051591 1.062983 1.070626 1.082341 1.105193 1.118887 1.127742 1.133234 1.153030 1.156568 1.161210 1.193758 1.207503 1.210317 1.245671 1.252953 1.271292 1.289120 1.309027 1.317572 1.336084 1.351654 1.419702 1.505358 1.677864 1.739162 1.768085 1.783060 22.327625 22.509053 22.514730 22.530302 22.542539 22.599190 22.628434 22.637441 22.647206 22.652492 22.665389 22.674325 22.690044 22.718244 22.799298 41.519684 41.525419 41.541906 41.551039 29.117770 29.117074 29.116887 29.117672 15.954723 15.955330 15.957508 15.957979 15.953054 15.957271 15.954406 15.952451 15.960620 15.955658 15.955753 15.955131 15.955726 15.956275 15.956181 2.405261 2.599456 2.708771 2.605544 1.524002 1.465173 1.525651 1.622557 1.438042 1.497113 1.451079 1.332643 1.632589 1.603814 1.523856 1.536783 1.350362 1.362296 1.540982 1.378292 1.507487 1.248874 1.286730 1.099855 1.290895 1.279881 1.317542 1.200246 1.155792 1.551661 1.782750 1.872197 1.390844 1.589514 1.405757 1.298254 1.496265 1.217672 1.509780 1.223972 1.837095 1.676331 1.655985 1.347748 1.389393 1.764179 1.731829 2.113546 1.708801 2.129572 2.277906 2.239423 1.871329 2.075482 1.884901 1.464479 1.734340 1.270676 1.472591 1.365681 1.335568 1.422533 1.314574 1.294740 1.302943 1.302844 1.260679 1.286811 1.221136 1.467557 1.398973 1.354206 1.269185 1.397028 1.154583 1.480077 1.570466 1.303308 1.287193 1.429273 1.341411 1.414568 1.391295 1.117099 1.509183 1.518132 1.421798 1.731789 1.231134 1.406346 1.576004 1.832915 1.504651 1.574089 1.471398 1.927902 1.756565 1.632926 1.695117 1.624250 2.081572 1.669339 1.599917 1.938009 2.218123 1.979838 2.044249 1.740355 2.140696 1.874788 2.027946 2.493128 2.222207 2.437120 2.413482 2.161571 2.009056 1.952072 2.526058 1.903849 2.069477 2.369914 2.026473 1.970009 2.537419 1.895199 2.910487 2.153978 2.512391 2.089257 2.518339 2.164533 2.019483 2.112487 2.187259 2.268199 2.099453 2.091390 2.162268 2.197013 2.327952 2.397027 2.271867 2.488519 2.563651 2.599164 2.525101 2.746461 2.653170 2.844943 2.845567 2.852680 2.711891 2.807156 2.860733 2.910927 2.978106 3.042983 2.959403 2.919970 2.840207 2.812379 2.683437 2.818641 2.801986 2.735880 2.761222 2.630302 2.733140 2.719292 2.954274 2.597321 2.768579 2.769395 2.778031 2.916570 2.787557 2.928311 2.791137 3.154721 3.069719 2.714668 2.999843 2.981068 3.122982 2.864063 3.350102 3.211157 5.043427 5.163658 5.114213 4.956963 57.421919 57.408436 57.406431 57.408046 57.401729 57.400940 57.406567 57.399464 57.393106 57.393531 57.392143 57.393662 57.383588 57.393431 57.409233 105.845356 105.844602 105.845544 105.841592 8.790190227524D+02 PT6675.700S 2017-09-21T00:33:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O 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 -0.418644 -0.463591 -0.158683 -0.157749 0.266022 0.177766 -0.699639 -0.187288 0.145519 0.136872 0.076609 -0.584071 -0.773999 0.390881 -0.660155 -0.218419 -0.207434 -0.781758 -0.745988 0.253513 0.257906 0.256420 0.226545 0.258343 0.254191 0.229642 0.217098 0.249714 0.256147 0.183370 0.354462 0.363441 0.190718 0.225882 0.217418 0.217379 0.223180 0.216733 0.211648 0.00000 -9.98942 -9.98638 -9.96978 -9.95117 -9.94941 -9.94714 -9.94494 -9.93118 -9.93076 -9.92108 -9.90747 -9.89860 -9.89451 -9.88821 -0.96487 -0.96263 -0.95383 -0.92784 -0.83331 -0.79426 -0.73967 -0.71075 -0.67137 -0.65668 -0.63355 -0.62504 -0.60673 -0.59049 -0.55854 -0.53360 -0.52519 -0.50140 -0.48419 -0.47544 -0.45993 -0.44296 -0.43851 -0.41968 -0.41796 -0.41163 -0.39279 -0.39025 -0.38460 -0.37895 -0.37382 -0.37164 -0.36549 -0.35780 -0.35161 -0.35124 -0.34242 -0.33232 -0.33133 -0.32898 -0.31477 -0.30373 -0.30073 -0.29588 -0.29030 -0.28463 -0.26911 -0.25833 -0.24164 -0.22403 -0.21370 -0.20609 -0.11638 -0.07603 -0.02402 0.00959 0.05464 0.06195 0.06372 0.07244 0.08030 0.08792 0.08925 0.09594 0.09960 0.11048 0.11414 0.11622 0.12059 0.12259 0.12780 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|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 1.13236 0.85942 0.94573 0.91981 1.30035 1.04719 1.08806 0.50453 0.35191 0.28116 1.13240 0.85937 0.94460 0.93679 1.26547 1.19513 0.95899 0.48693 0.45088 0.25028 1.13256 0.85910 0.98157 0.85809 1.34556 0.99284 1.02006 0.44483 0.29000 0.25732 1.13258 0.85909 0.98163 0.86710 1.09021 1.30856 0.95213 0.24925 0.41407 0.33013 1.17435 0.81395 0.73486 0.47352 0.89161 0.81327 0.87551 -0.02301 -0.02983 -0.00037 1.17422 0.81388 0.72548 0.56421 0.89804 0.84245 0.89845 -0.02140 -0.07588 0.04897 1.17425 0.81420 0.73348 0.62924 0.94904 0.87180 0.85447 0.32172 0.17782 0.12266 1.17442 0.81389 0.73563 0.61237 0.87734 0.74271 0.93347 0.02314 0.05047 0.19898 1.17449 0.81361 0.73711 0.60116 0.91686 0.88887 0.70230 0.08729 0.04016 -0.03186 1.17437 0.81370 0.74821 0.51379 0.91810 0.89691 0.78005 -0.06588 -0.14877 0.21318 1.17447 0.81365 0.75028 0.49180 0.93308 0.88792 0.72583 -0.11349 -0.08023 0.25822 1.17429 0.81405 0.72246 0.67714 0.86019 0.90033 0.90797 0.13074 0.15769 0.21292 1.17421 0.81425 0.72389 0.73438 0.89555 0.91786 0.91062 0.17785 0.21741 0.19998 1.17442 0.81399 0.72605 0.48914 0.85624 0.82940 0.86423 -0.03201 -0.00981 -0.10443 1.17426 0.81408 0.71868 0.70811 0.84885 0.90018 0.92745 0.12141 0.18429 0.25436 1.17465 0.81384 0.79616 0.50463 0.94976 0.73237 0.78883 0.16345 0.12644 0.11723 1.17460 0.81384 0.79071 0.52755 0.86970 0.93259 0.68938 0.10084 0.14667 0.16539 1.17427 0.81424 0.72505 0.72204 0.90763 0.91565 0.87912 0.22462 0.23518 0.17366 1.17427 0.81424 0.72526 0.71284 0.89758 0.91749 0.88898 0.20437 0.23641 0.18754 0.51069 0.23769 0.51633 0.24856 0.51569 0.25214 0.51230 0.26072 0.51021 0.23663 0.50517 0.23238 0.50870 0.26657 0.51171 0.27893 0.51002 0.24101 0.50969 0.23836 0.51179 0.32705 0.47286 0.16652 0.48512 0.16018 0.51503 0.29257 0.51086 0.26602 0.51082 0.27401 0.51152 0.27135 0.51122 0.27510 0.50941 0.24420 0.51157 0.28097 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 O O O O 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 -0.430520 -0.480834 -0.181946 -0.184763 0.276144 0.131580 -0.648685 -0.162410 0.070016 0.156338 0.158472 -0.557772 -0.765994 0.392779 -0.651669 -0.167362 -0.211276 -0.771470 -0.758975 0.251625 0.235112 0.232176 0.226977 0.253162 0.262443 0.224726 0.209364 0.248966 0.251955 0.161159 0.360620 0.354697 0.192405 0.223126 0.215166 0.217130 0.213680 0.246397 0.207460 0.00000 1.40407305e+00 -5.57729227e-01 -6.53545140e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5688 -1.4176 -1.6611 4.1839 -115.6464 -130.3548 -112.5563 18.7667 6.5720 -0.0045 3.8728 -10.8356 6.9629 18.7667 6.5720 -0.0045 -11.4582 10.2398 -14.2903 30.1675 -44.5019 -11.4157 2.4611 -15.1879 1.9863 0.7010 -3753.3411 -2073.1033 -639.7049 84.4557 79.5606 82.1561 47.5771 3.4529 -23.4045 -1021.0899 -807.0852 -432.2927 -33.2498 -23.3905 24.3873 0 -883.2892612 5.86E-9 2.541E-5 2.8793002,-8.0560211,5.1767209,13.9526117,4.8860865,-0.0033421 C01 [X(C15H20O4)] 1.4040731 -0.5577292 -0.6535451 @ 0.000024818 0.000042334 -0.000036877 0.000015147 -0.000051508 -0.000066707 -0.000013514 -0.000004083 -0.000026780 0.000042817 -0.000013154 0.000012435 0.000058703 0.000041546 -0.000010389 0.000044455 -0.000056544 -0.000019364 -0.000084934 -0.000000490 0.000026518 0.000018935 -0.000015403 -0.000027729 -0.000034033 -0.000003859 0.000141450 -0.000025567 0.000029129 -0.000014727 -0.000006349 0.000010479 -0.000001826 -0.000003896 -0.000011958 -0.000034946 -0.000007679 -0.000005799 0.000010997 -0.000011812 0.000019712 0.000032865 0.000018625 -0.000034472 -0.000033301 0.000012750 0.000029271 0.000010593 -0.000058181 0.000031435 0.000002930 0.000005172 0.000002173 -0.000003987 0.000015427 -0.000005392 -0.000014012 0.000016201 0.000004331 -0.000028495 0.000007658 -0.000009066 -0.000007558 -0.000004856 0.000006639 0.000011558 0.000001987 0.000005708 0.000012684 -0.000005066 0.000003820 0.000011789 -0.000006356 0.000003936 0.000004239 -0.000009392 -0.000000179 -0.000002551 0.000010513 -0.000011012 -0.000018265 0.000004629 0.000014332 0.000015904 -0.000010933 -0.000009858 0.000024677 -0.000003691 -0.000019623 0.000010279 -0.000017666 -0.000017448 0.000000475 -0.000001604 0.000015935 -0.000000745 0.000008841 -0.000007651 -0.000008182 0.000000236 0.000003630 0.000003993 -0.000004043 -0.000002499 0.000003662 -0.000003171 -0.000003790 -0.000004598 -0.000001907 0.000001741 0.000001670 0.000013119 0.000016440 0.000011117 -0.000005388 0.000001197 0.000011204 244.15809999999988 AuxInfo=1/0/N:18,19,13,15,17,12,7,16,11,10,8,14,5,6,9,4,3,1,2/E:(1,2)/CRV:5.3,8.3,9.3,10.3,16.1,17.1/rA:39OOO1O1CCCCCC3C3CCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s1s5;s2s8;s6;s9s10;s9;s5;s12;s11s14;s3s6;s4s10;s14;s14;s7;s7;s8;s12;s12;s13;s13;s13;s15;s15;s16;s1;s2;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000176098 EM64L-G09RevD.01 21-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.15809999999988 0 1 AuxInfo=1/0/N:18,19,13,15,17,12,7,16,11,10,8,14,5,6,9,4,3,1,2/E:(1,2)/CRV:5.3,8.3,9.3,10.3,16.1,17.1/rA:39OOO1O1CCCCCC3C3CCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s1s5;s2s8;s6;s9s10;s9;s5;s12;s11s14;s3s6;s4s10;s14;s14;s7;s7;s8;s12;s12;s13;s13;s13;s15;s15;s16;s1;s2;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10037.inp" -scrdir="/scratch/" chk=000176098-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 000176098 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000167 0.000042 0.035183 0.008066 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.443812e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1560.6574499806 230 536 230 71 71 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 39 39 39 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 0 244.15809999999988 AuxInfo=1/0/N:18,19,13,15,17,12,7,16,11,10,8,14,5,6,9,4,3,1,2/E:(1,2)/CRV:5.3,8.3,9.3,10.3,16.1,17.1/rA:39OOO1O1CCCCCC3C3CCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s1s5;s2s8;s6;s9s10;s9;s5;s12;s11s14;s3s6;s4s10;s14;s14;s7;s7;s8;s12;s12;s13;s13;s13;s15;s15;s16;s1;s2;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.667363 0.000000 5.820110 5.958878 0.000000 6.557063 5.417855 2.994296 0.000000 2.476120 3.274497 3.505524 4.479033 0.000000 3.869584 3.694485 2.436092 2.907592 1.581564 0.000000 3.383511 3.303636 3.797453 3.886683 1.523103 1.550126 0.000000 1.467493 2.461085 4.501302 5.274282 1.541152 2.653490 2.697219 0.000000 2.460195 1.517950 4.926746 4.908998 2.621379 2.996726 3.209737 1.549778 0.000000 4.320239 3.343914 2.953866 2.424438 2.644686 1.504161 2.637237 2.974829 2.531750 0.000000 3.825691 2.468867 4.125008 3.612167 3.004241 2.528108 3.268819 2.593904 1.518923 1.373837 0.000000 3.188983 2.442830 5.951371 6.011718 3.967546 4.374686 4.737098 2.609918 1.538009 3.678490 2.408715 0.000000 3.021217 4.641243 3.748843 5.501111 1.529980 2.692414 2.618117 2.529020 3.941906 3.957936 4.411786 5.076679 0.000000 4.636334 3.099241 6.347190 5.816492 5.000648 4.953887 5.489606 3.894715 2.487978 3.828722 2.488853 1.567938 6.267904 0.000000 4.933998 3.184935 5.226468 4.308883 4.506522 3.988969 4.743380 3.854493 2.478871 2.617515 1.526008 2.481353 5.876500 1.578053 0.000000 5.040452 5.193743 1.254660 2.881773 2.588087 1.503535 2.623712 3.843734 4.383727 2.551282 3.774452 5.636089 2.955595 6.172211 5.100166 0.000000 5.799540 4.540222 3.060825 1.260634 3.995788 2.555506 3.691149 4.461031 3.884294 1.487179 2.471162 4.844503 5.184305 4.581783 3.075328 2.989014 0.000000 5.733083 4.595595 6.988192 6.706460 6.107394 6.032479 6.784044 4.962725 3.776701 4.869825 3.664004 2.563693 7.212762 1.548140 2.574991 7.058479 5.447583 0.000000 5.236196 3.218337 7.591304 6.633561 5.920559 5.921535 6.150855 4.812446 3.331989 4.820908 3.504455 2.570665 7.273071 1.551243 2.573363 7.266203 5.480149 2.529032 0.000000 4.096669 4.297228 4.039748 4.290212 2.241066 2.267958 1.096427 3.601066 4.286405 3.543178 4.331173 5.804717 2.761132 6.585800 5.801239 2.786040 4.384486 7.869596 7.222436 0.000000 3.456178 2.665702 4.642169 4.085225 2.289435 2.271697 1.092869 2.958933 3.037720 2.816271 3.154935 4.550896 3.551608 5.164536 4.472726 3.531398 3.802061 6.587422 5.569965 1.828977 0.000000 2.051172 3.381505 4.442655 5.693719 2.144010 3.149691 3.552750 1.105835 2.168883 3.410397 3.028771 2.695118 2.633309 4.037193 4.119477 4.046977 4.828917 4.791883 5.178387 4.375637 3.979083 0.000000 3.407964 3.382883 5.739062 6.277158 4.068476 4.535853 5.112593 2.719328 2.165598 3.948136 2.863143 1.107138 4.931061 2.206752 2.998599 5.595654 5.111044 2.590359 3.465719 6.134939 5.148182 2.339750 0.000000 3.079849 2.540963 6.896577 6.958048 4.501242 5.155559 5.246826 3.026792 2.192167 4.611909 3.358907 1.102898 5.516492 2.237257 3.414042 6.477235 5.827612 3.123546 2.651655 6.272515 4.958005 3.182112 1.785537 0.000000 2.585386 4.708333 4.846130 6.470433 2.149135 3.591999 3.181752 2.669393 4.190463 4.760398 4.982282 5.204821 1.104439 6.555558 6.398927 4.037749 6.086491 7.520392 7.445449 3.295895 3.927390 2.792949 5.082170 5.428696 0.000000 3.544149 5.216570 3.478415 5.700820 2.190254 3.072800 3.469824 2.865303 4.235868 4.160821 4.596982 5.148627 1.105835 6.322097 5.958495 3.049654 5.319303 7.054470 7.497342 3.699219 4.416784 2.527417 4.771309 5.676379 1.790903 0.000000 3.954952 5.368808 3.702730 5.484385 2.204437 2.939728 2.720979 3.502681 4.805970 4.389559 5.091071 6.054568 1.103325 7.153375 6.596830 2.807841 5.421007 8.144343 8.121707 2.427299 3.748037 3.705745 5.963019 6.522269 1.788349 1.786904 0.000000 5.597801 3.426608 5.797559 4.281030 5.130042 4.464545 5.056450 4.616166 3.175947 3.055757 2.197181 3.315645 6.587452 2.225603 1.107066 5.593915 3.173487 3.245912 2.563633 6.069045 4.598409 5.049893 4.004856 4.079957 7.115545 6.789511 7.213915 0.000000 5.689850 4.225798 5.032047 4.252701 5.018032 4.328048 5.356870 4.475972 3.300522 2.905216 2.175914 3.170630 6.265607 2.224372 1.106677 5.173777 3.021914 2.559949 3.379014 6.368014 5.248762 4.524317 3.354345 4.182406 6.894559 6.175998 6.958274 1.771328 0.000000 5.418253 5.777053 2.067436 3.519149 2.971796 2.222158 2.738302 4.432903 5.153648 3.494477 4.704017 6.498966 2.986122 7.130901 6.091341 1.119068 3.887342 8.094292 8.140224 2.441487 3.717822 4.717666 6.497233 7.250378 4.005989 3.259360 2.427560 6.518204 6.242186 0.000000 0.998225 2.044838 6.254227 6.547595 2.858236 4.061148 3.334873 1.980324 2.430620 4.383046 3.804848 3.244122 3.673013 4.529408 4.831005 5.379882 5.804319 5.792230 4.853191 4.074177 3.094590 2.827321 3.761454 3.007864 3.292190 4.343639 4.476529 5.322496 5.724314 5.732694 0.000000 3.340774 0.991190 5.730115 4.790006 3.330288 3.409794 2.924576 2.956217 2.067339 3.032290 2.443218 3.203281 4.789116 3.555794 3.227703 4.896663 4.044708 5.091405 3.607079 3.872992 2.082486 3.950454 4.121616 3.464450 4.995476 5.448113 5.349557 3.226248 4.256644 5.424098 2.699402 0.000000 6.380735 4.881175 3.869932 2.064348 4.849251 3.537079 4.666545 5.038409 4.195975 2.213114 2.678263 4.846359 6.078272 4.244062 2.677981 4.004940 1.115311 4.913793 5.115846 5.438582 4.655424 5.316741 5.111908 5.861168 6.940475 6.124198 6.417889 2.656318 2.365407 4.958045 6.360823 4.454004 0.000000 5.876539 4.978105 7.841217 7.723345 6.649058 6.794378 7.423299 5.342848 4.268112 5.752920 4.486804 2.821879 7.664561 2.198456 3.542649 7.866170 6.462942 1.106176 2.793933 8.507778 7.206976 5.108931 2.772430 3.015537 7.831057 7.497712 8.661546 4.179056 3.649499 8.868327 5.945791 5.618889 5.988978 0.000000 6.713343 5.283441 7.510616 6.893669 6.930139 6.662244 7.460680 5.892103 4.600146 5.356502 4.229674 3.535407 8.107754 2.203180 2.868782 7.645330 5.665994 1.106373 2.765750 8.542294 7.199052 5.788776 3.667912 4.078633 8.482400 7.963614 8.985993 3.236457 2.668079 8.704189 6.695234 5.642447 4.944914 1.785699 0.000000 5.770602 5.005867 6.391994 6.479710 5.892892 5.776229 6.718544 4.844695 3.895855 4.683348 3.659620 2.819227 6.856378 2.206981 2.802621 6.619614 5.240689 1.106459 3.507006 7.768356 6.698934 4.469234 2.437361 3.563844 7.241788 6.544054 7.779826 3.676803 2.455257 7.687748 6.003130 5.488750 4.738484 1.788284 1.790037 0.000000 5.441866 3.764259 8.420334 7.673719 6.522026 6.730588 6.883252 5.250400 3.913965 5.735585 4.378653 2.863035 7.773192 2.199485 3.541849 8.090435 6.503653 2.756709 1.106148 7.948117 6.316017 5.525496 3.647076 2.559908 7.813631 7.970554 8.690317 3.655475 4.266200 8.949226 5.076322 4.331422 6.160074 2.562799 3.074266 3.791732 0.000000 4.826361 2.499718 7.499643 6.391474 5.530527 5.576534 5.557558 4.535034 3.084754 4.612867 3.387930 2.782211 6.935484 2.202151 2.830977 7.004685 5.339266 3.499948 1.103372 6.584972 4.841005 5.119533 3.843647 2.751731 7.064246 7.316867 7.715419 2.641185 3.834913 7.775609 4.269351 2.782369 5.145595 3.793333 3.800481 4.371571 1.783762 0.000000 6.272571 4.096128 8.034393 6.761062 6.726694 6.512770 6.835236 5.739435 4.211079 5.261417 4.048074 3.537345 8.128782 2.202165 2.827891 7.790535 5.640584 2.796773 1.106655 7.893325 6.220669 6.098218 4.339512 3.735620 8.387751 8.333394 8.926426 2.487904 3.436387 8.696529 5.872869 4.289914 5.092701 3.181317 2.575550 3.807143 1.787251 1.798580 0.000000 C15H20O4 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 0 244.15809999999988 AuxInfo=1/0/N:18,19,13,15,17,12,7,16,11,10,8,14,5,6,9,4,3,1,2/E:(1,2)/CRV:5.3,8.3,9.3,10.3,16.1,17.1/rA:39OOO1O1CCCCCC3C3CCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s1s5;s2s8;s6;s9s10;s9;s5;s12;s11s14;s3s6;s4s10;s14;s14;s7;s7;s8;s12;s12;s13;s13;s13;s15;s15;s16;s1;s2;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5507845 0.3199402 0.2427448 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= 11935 NPrTT= 60490 LenC2= 11006 LenP2D= 36200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.92D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 225 225 225 225 226 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -882.877137641976 -882.794231088908 0.082906553068 -883.132904433368 -0.338673344460 -883.213580732644 -0.080676299276 -883.279177479211 -0.065596746568 -883.287691992060 -0.008514512849 -883.288955805854 -0.001263813794 -883.289174717368 -0.000218911513 -883.289198914722 -0.000024197355 -883.289201857899 -0.000002943176 -883.289250541211 -0.000048683312 -883.289251183439 -0.000000642228 -883.289250961486 0.000000221953 -883.289251261615 -0.000000300130 -883.289251293970 -0.000000032355 -883.289251295043 -0.000000001073 -883.289251295101 -0.000000000058 -883.289251295176 -0.000000000075 -883.289251295187 -0.000000000011 -883.289251295 19 8.790190334492e+02 -5.182179954303e+03 1.859214219578e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206447. IVT= 180472 IEndB= 180472 NGot= 939524096 MDV= 586480730 LenX= 586480730 LenY= 586427389 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= 26565 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359037387. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 3.48D+02 1.09D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 2.00D+02 2.91D+00. 117 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 6.44D-01 5.11D-02. 117 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 2.72D-04 9.83D-04. 72 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 2.43D-08 1.53D-05. 5 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 1.74D-12 8.27D-08. 2 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 1.05D-15 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 547 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.409 -8.900 172.862 -2.865 -1.880 134.215 352.786 -61.409 324.411 -9.296 -13.317 254.067 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3768.800S 2017-09-21T00:49:53.000+02:00 -18.79613 -18.77127 -18.76298 -18.76243 -9.99288 -9.98942 -9.98638 -9.96978 -9.95118 -9.94941 -9.94714 -9.94494 -9.93118 -9.93076 -9.92108 -9.90747 -9.89860 -9.89451 -9.88821 -0.96487 -0.96263 -0.95383 -0.92784 -0.83331 -0.79426 -0.73967 -0.71075 -0.67137 -0.65668 -0.63355 -0.62504 -0.60673 -0.59049 -0.55854 -0.53360 -0.52519 -0.50140 -0.48419 -0.47544 -0.45993 -0.44296 -0.43851 -0.41968 -0.41796 -0.41163 -0.39279 -0.39025 -0.38460 -0.37895 -0.37382 -0.37164 -0.36549 -0.35780 -0.35161 -0.35124 -0.34242 -0.33232 -0.33133 -0.32898 -0.31477 -0.30373 -0.30073 -0.29588 -0.29031 -0.28463 -0.26911 -0.25833 -0.24164 -0.22403 -0.21370 -0.20609 -0.11638 -0.07602 -0.02401 0.00959 0.05464 0.06195 0.06373 0.07244 0.08030 0.08792 0.08926 0.09594 0.09960 0.11047 0.11414 0.11623 0.12059 0.12260 0.12779 0.13600 0.13650 0.14638 0.15059 0.15943 0.16260 0.16301 0.16711 0.17090 0.17886 0.18996 0.19640 0.19946 0.20168 0.20766 0.21501 0.22438 0.22655 0.24057 0.24425 0.25401 0.26213 0.26681 0.26995 0.28249 0.29373 0.29588 0.30303 0.31169 0.31483 0.32190 0.32795 0.33648 0.33797 0.34577 0.35598 0.36758 0.37331 0.38328 0.38700 0.39674 0.40216 0.40913 0.41607 0.42878 0.43849 0.44350 0.44666 0.45967 0.46386 0.47531 0.48898 0.49382 0.50289 0.50907 0.51679 0.52361 0.54194 0.54454 0.55979 0.57573 0.58259 0.59946 0.61716 0.63566 0.64561 0.65460 0.68202 0.69047 0.73072 0.74122 0.75037 0.76692 0.79154 0.80703 0.81007 0.82549 0.82738 0.85485 0.86335 0.88433 0.89299 0.91185 0.91802 0.92797 0.93701 0.95280 0.96614 0.96966 0.98137 1.01307 1.02590 1.03028 1.05159 1.06298 1.07062 1.08234 1.10520 1.11889 1.12774 1.13323 1.15303 1.15657 1.16121 1.19376 1.20750 1.21032 1.24567 1.25295 1.27129 1.28911 1.30903 1.31758 1.33608 1.35166 1.41970 1.50535 1.67785 1.73916 1.76808 1.78306 22.32763 22.50905 22.51473 22.53030 22.54254 22.59919 22.62843 22.63744 22.64721 22.65249 22.66539 22.67433 22.69004 22.71824 22.79930 41.51969 41.52542 41.54190 41.55104 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 O O O O 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 -0.430508 -0.480797 -0.181954 -0.184748 0.276280 0.131537 -0.648705 -0.162467 0.069713 0.156461 0.158548 -0.557742 -0.766041 0.392834 -0.651698 -0.167317 -0.211271 -0.771506 -0.758951 0.251611 0.235106 0.232181 0.226984 0.253177 0.262452 0.224733 0.209369 0.248957 0.251961 0.161154 0.360626 0.354697 0.192390 0.223129 0.215169 0.217140 0.213666 0.246381 0.207450 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 O O O O C C C C C C C C C C C C C C C -0.069882 -0.126100 -0.181954 -0.184748 0.276280 0.131537 -0.161988 0.069714 0.069713 0.156461 0.158548 -0.077582 -0.069487 0.392834 -0.150780 -0.006164 -0.018881 -0.116068 -0.091453 0.00000 -1.40060519e+00 5.89257944e-01 -6.33027163e-01 2.05408528e+02 -8.90013829e+00 1.72861728e+02 -2.86543364e+00 -1.87991957e+00 1.34215187e+02 -15.9748 -12.7338 -0.0007 -0.0005 -0.0005 6.0532 29.8089 54.4635 82.0295 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.1137 54.3885 81.9861 89.4172 108.9610 133.0750 158.4919 165.8173 180.6620 195.5205 199.6984 221.9203 236.8027 254.3233 265.7771 281.8426 283.4901 291.0788 308.2000 323.0332 340.7473 351.2103 378.5776 393.2007 398.1153 414.8704 461.1058 479.5816 516.1066 530.8926 548.7375 575.7088 620.9851 639.3042 688.0607 734.3642 737.7839 770.3853 802.1936 807.8179 866.4487 884.0459 897.1297 919.4593 930.9384 938.1918 944.7907 954.4732 966.6284 971.2460 972.5353 994.9521 1014.6536 1029.5228 1045.6770 1061.8488 1082.7230 1104.2299 1108.6106 1131.3306 1160.6901 1183.4478 1193.6059 1221.7935 1227.9162 1245.8360 1261.4970 1280.8909 1284.5093 1307.0873 1314.4016 1342.5272 1362.4113 1373.5051 1377.0941 1379.1569 1392.8395 1394.6837 1397.9430 1444.6126 1450.2504 1462.2109 1464.8145 1471.3365 1472.0141 1480.8310 1484.2413 1490.6765 1587.5291 1618.8630 1636.2383 2883.4207 2914.4328 2966.6292 2973.3180 2982.3799 2984.6784 3000.9855 3025.2659 3029.0326 3061.2912 3064.4223 3067.6949 3077.6224 3081.4286 3087.8406 3090.4110 3092.5972 3189.4517 3452.6180 3559.2624 2.9487 5.3292 3.7223 4.5677 3.7717 5.3380 7.1123 3.0628 2.8125 1.6503 1.9471 2.4598 1.2015 1.4980 3.1408 2.4320 1.7828 3.1184 1.9454 2.7159 3.2096 2.7284 2.6559 2.3850 2.8325 2.8178 2.9445 2.7446 3.6309 3.7563 1.2359 4.3324 3.8807 4.0466 3.6666 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