Gaussian 09 GINC-KIMIK2076 CBGUSER 000178633 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 187.07156099999992 0 1 AuxInfo=1/0/N:10,11,12,13,6,7,8,9,4,5,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)/CRV:12.1,13.4/rA:30P4OO1NNCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s4;s5;s5;s6;s7s10;s8;s9s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8524.inp" -scrdir="/scratch/" chk=000178633.chk nprocshared=4 mem=3GB #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 000178633 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 16 16 14 14 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 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 2 3 4 5 30 6 7 8 9 10 14 15 11 16 17 12 18 19 13 20 21 11 22 23 24 25 13 26 27 28 29 1.6303 1.5126 1.6493 1.6493 0.9809 1.461 1.463 1.4611 1.4629 1.515 1.0962 1.0939 1.5224 1.0945 1.0964 1.5149 1.0965 1.0938 1.5223 1.0943 1.0962 1.52 1.0941 1.0971 1.0951 1.0956 1.52 1.0941 1.0971 1.0952 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 1 1 8 4 4 4 10 10 14 4 4 4 11 11 16 5 5 5 12 12 18 5 5 5 13 13 20 6 6 6 11 11 22 7 7 7 10 10 24 8 8 8 13 13 26 9 9 9 12 12 28 1 1 1 1 1 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 4 5 4 5 5 30 6 7 7 8 9 9 10 14 15 14 15 15 11 16 17 16 17 17 12 18 19 18 19 19 13 20 21 20 21 21 11 22 23 22 23 23 10 24 25 24 25 25 13 26 27 26 27 27 12 28 29 28 29 29 109.9577 105.0804 104.5914 115.2601 114.6808 106.3243 118.7054 119.2796 119.0858 105.662 119.2807 119.0804 105.661 103.0696 110.968 112.4769 110.5212 111.1845 108.5694 105.6486 111.1986 110.5169 111.4105 109.9668 108.1094 103.0661 110.6027 112.4764 110.8717 111.1988 108.5796 105.649 111.35 110.597 111.2014 109.9455 108.1074 104.3534 112.4139 110.2537 112.2264 109.6481 107.9237 105.3112 111.7822 110.4479 110.5761 110.8105 107.9387 104.3565 112.3999 110.2605 112.2305 109.6436 107.9283 105.3102 111.7924 110.4485 110.5779 110.8022 107.9354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 7 7 7 1 1 1 6 6 6 1 1 1 9 9 9 1 1 1 8 8 8 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 8 8 8 26 26 26 27 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 30 30 30 6 7 6 7 6 7 8 9 8 9 8 9 10 14 15 10 14 15 11 16 17 11 16 17 12 18 19 12 18 19 13 20 21 13 20 21 11 22 23 11 22 23 11 22 23 10 24 25 10 24 25 10 24 25 13 26 27 13 26 27 13 26 27 12 28 29 12 28 29 12 28 29 7 24 25 7 24 25 7 24 25 9 28 29 9 28 29 9 28 29 -60.054 175.3328 63.5589 -50.5366 81.2276 -171.736 -39.9718 59.9988 -168.2369 170.8816 -57.3609 -68.6017 63.1558 60.0035 -168.2391 178.2234 59.9056 -61.9398 40.8303 -77.4875 160.6671 -168.7833 70.2021 -49.8715 -31.2908 -152.3054 87.621 178.2171 59.6633 -61.9315 40.8321 -77.7217 160.6835 -168.7793 70.3742 -49.8503 -31.2916 -152.1381 87.6374 -34.0512 -155.9153 83.6184 84.5787 -37.2854 -157.7517 -154.7747 83.3612 -37.1051 9.1855 -110.9341 128.8686 130.0623 9.9427 -110.2546 -110.0908 129.7895 9.5922 -34.0536 -155.9168 83.6157 84.3123 -37.5509 -158.0184 -154.7815 83.3552 -37.1123 9.1856 -110.9412 128.8586 130.1288 10.002 -110.1983 -110.1749 129.6984 9.4981 15.1677 136.0802 -104.2746 137.1553 -101.9322 17.7129 -102.9174 17.995 137.6402 15.171 136.0961 -104.2671 137.1459 -101.9291 17.7077 -102.9215 18.0035 137.6403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 180 180 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 30 30 30 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= 6786 NPrTT= 33219 LenC2= 6411 LenP2D= 21058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.45D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00115 0.00254 0.00471 0.00713 0.00868 0.01435 0.01851 0.02518 0.02683 0.02692 0.03036 0.03171 0.04811 0.04883 0.05065 0.05145 0.05322 0.05332 0.05754 0.05790 0.06024 0.06059 0.06235 0.06306 0.06488 0.06613 0.06875 0.06935 0.07037 0.07159 0.08182 0.08320 0.08339 0.08390 0.08674 0.08910 0.09122 0.09856 0.09950 0.10935 0.11298 0.11376 0.11990 0.13929 0.18080 0.20488 0.20798 0.20948 0.21423 0.21873 0.22606 0.23236 0.27709 0.28496 0.28888 0.29131 0.29832 0.30441 0.31030 0.34011 0.34024 0.34054 0.34100 0.34113 0.34146 0.34198 0.34234 0.34236 0.34260 0.34334 0.34351 0.34371 0.34380 0.34398 0.34507 0.34758 0.35964 0.36851 0.37117 0.41505 0.42626 0.51375 0.67773 RFO step: Lambda=-3.84793960D-07. 1 2 3 0.00221710 0.00000498 0.00000000 0.00000458 0.00000373 0.00000373 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 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 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 3.33072 3.02901 3.25082 3.25126 1.87361 2.81718 2.82137 2.81304 2.82620 2.92863 2.09483 2.08968 2.92243 2.09389 2.08563 2.91967 2.09940 2.08733 2.93109 2.08832 2.08923 2.93104 2.08517 2.08962 2.08518 2.08971 2.93010 2.08541 2.08911 2.08483 2.08939 1.92897 1.91747 1.68764 1.94850 2.15326 1.80518 1.92556 2.14719 2.12444 1.95671 2.12770 2.14564 1.95345 1.80278 1.93186 1.94247 1.94394 1.96102 1.88220 1.80142 1.92513 1.93516 1.93821 1.98536 1.87858 1.78657 1.95266 1.93420 1.93084 1.97371 1.88610 1.80852 1.91453 1.95115 1.95586 1.95322 1.88102 1.80811 1.95309 1.92164 1.97387 1.92027 1.88636 1.79867 1.95991 1.92238 1.97054 1.92181 1.88967 1.79546 1.95783 1.91816 1.97263 1.92598 1.89256 1.81315 1.95338 1.92339 1.97163 1.91597 1.88593 0.26965 -1.88820 2.52888 -0.83595 1.92814 -2.98235 -0.21825 0.95021 -2.56888 2.86368 -0.66124 -1.32513 1.43314 0.90335 -2.62156 2.96867 0.88623 -1.20668 0.17232 -1.91012 2.28015 -2.55526 1.65616 -0.42307 0.24624 -1.82553 2.37843 -3.10881 1.10670 -0.99956 0.37796 -1.68972 2.48721 -2.75701 1.43497 -0.65057 0.03528 -2.05592 2.14173 -0.52002 -2.65203 1.53289 1.55406 -0.57795 -2.67622 -2.61520 1.53598 -0.56229 -0.56131 -2.68703 1.48865 1.50134 -0.62438 -2.73189 -2.65947 1.49799 -0.60951 -0.63286 -2.75800 1.41832 1.45018 -0.67496 -2.78181 -2.71459 1.44346 -0.66340 -0.43521 -2.56783 1.61625 1.62756 -0.50507 -2.60417 -2.54025 1.61030 -0.48880 0.67598 2.79450 -1.37438 2.79407 -1.37059 0.74371 -1.37788 0.74064 2.85494 0.66835 2.78884 -1.38825 2.78342 -1.37927 0.72683 -1.37730 0.74319 2.84929 -0.00003 -0.00001 -0.00001 -0.00008 0.00002 0.00013 -0.00011 0.00006 0.00002 -0.00011 0.00002 -0.00002 0.00007 -0.00001 0.00001 -0.00004 -0.00004 -0.00001 0.00006 -0.00004 0.00000 0.00004 0.00000 0.00003 -0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00000 -0.00002 -0.00007 0.00005 0.00001 0.00002 0.00004 -0.00004 -0.00009 -0.00010 0.00008 0.00001 0.00009 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 0.00001 -0.00001 0.00006 0.00004 0.00002 0.00000 0.00001 0.00002 -0.00005 -0.00004 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00004 0.00003 0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00004 -0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00043 0.00019 -0.00057 -0.00006 0.00009 0.00031 -0.00006 -0.00016 0.00014 -0.00002 0.00005 -0.00014 0.00002 -0.00001 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-0.00031 -0.00007 -0.00027 -0.00024 0.00002 -0.00019 -0.00015 -0.00084 -0.00074 -0.00079 -0.00107 -0.00096 -0.00101 -0.00085 -0.00074 -0.00079 0.00061 0.00051 0.00056 0.00055 0.00046 0.00050 0.00053 0.00044 0.00048 -0.00009 0.00004 0.00008 0.00011 0.00023 0.00028 0.00000 0.00012 0.00017 0.00062 0.00048 0.00051 0.00073 0.00058 0.00062 0.00095 0.00081 0.00085 -0.00034 -0.00045 -0.00040 -0.00031 -0.00042 -0.00037 -0.00031 -0.00042 -0.00037 0.00014 0.00011 0.00009 -0.00001 0.00006 0.00033 -0.00038 0.00012 0.00003 -0.00035 0.00004 -0.00005 0.00026 -0.00004 0.00002 -0.00016 -0.00014 -0.00003 0.00026 -0.00013 0.00002 0.00013 -0.00001 0.00009 -0.00005 0.00002 -0.00008 0.00008 -0.00007 0.00001 -0.00007 -0.00046 0.00023 -0.00010 0.00007 0.00028 0.00000 -0.00056 -0.00050 0.00019 -0.00008 0.00068 -0.00025 0.00006 0.00001 -0.00016 0.00015 -0.00008 -0.00008 0.00015 0.00009 0.00008 -0.00002 -0.00007 -0.00021 0.00012 -0.00019 0.00009 -0.00020 0.00019 0.00010 0.00002 -0.00017 -0.00017 0.00010 0.00038 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0.00067 0.00076 0.00334 0.00318 0.00326 0.00020 0.00004 0.00011 -0.00361 -0.00402 -0.00402 -0.00033 -0.00074 -0.00073 -0.00054 -0.00080 -0.00077 -0.00069 -0.00095 -0.00092 -0.00053 -0.00079 -0.00076 -0.00084 -0.00040 -0.00068 -0.00094 -0.00050 -0.00079 -0.00076 -0.00033 -0.00061 0.00003 0.00007 0.00005 0.00006 0.00010 0.00008 0.00027 0.00031 0.00029 0.00033 0.00048 0.00051 0.00041 0.00056 0.00059 0.00054 0.00069 0.00072 0.00083 0.00052 0.00064 0.00088 0.00057 0.00069 0.00085 0.00054 0.00066 -0.00018 -0.00023 -0.00021 -0.00010 -0.00015 -0.00013 -0.00021 -0.00026 -0.00024 3.33086 3.02869 3.25110 3.25068 1.87361 2.81761 2.82131 2.81310 2.82607 2.92842 2.09486 2.08968 2.92255 2.09387 2.08564 2.91956 2.09929 2.08731 2.93133 2.08820 2.08930 2.93109 2.08515 2.08969 2.08515 2.08971 2.93008 2.08547 2.08907 2.08486 2.08931 1.92886 1.91758 1.68741 1.94858 2.15338 1.80518 1.92532 2.14606 2.12455 1.95644 2.12836 2.14586 1.95362 1.80274 1.93170 1.94253 1.94408 1.96091 1.88231 1.80145 1.92505 1.93499 1.93815 1.98558 1.87863 1.78648 1.95265 1.93402 1.93102 1.97374 1.88614 1.80838 1.91449 1.95116 1.95629 1.95295 1.88103 1.80803 1.95304 1.92174 1.97416 1.92007 1.88630 1.79834 1.95992 1.92262 1.97035 1.92200 1.88976 1.79553 1.95791 1.91816 1.97253 1.92597 1.89253 1.81323 1.95337 1.92332 1.97147 1.91612 1.88595 0.27346 -1.88450 2.53265 -0.83121 1.92857 -2.97760 -0.21782 0.95473 -2.56868 2.86086 -0.66055 -1.32821 1.43355 0.90050 -2.62092 2.96478 0.88228 -1.21069 0.17228 -1.91022 2.27999 -2.55061 1.66090 -0.41823 0.24681 -1.82486 2.37919 -3.10546 1.10988 -0.99631 0.37816 -1.68968 2.48732 -2.76063 1.43095 -0.65458 0.03495 -2.05666 2.14099 -0.52056 -2.65283 1.53212 1.55337 -0.57890 -2.67713 -2.61573 1.53518 -0.56305 -0.56215 -2.68743 1.48796 1.50040 -0.62488 -2.73267 -2.66024 1.49767 -0.61012 -0.63284 -2.75793 1.41837 1.45025 -0.67485 -2.78173 -2.71432 1.44376 -0.66311 -0.43488 -2.56736 1.61676 1.62797 -0.50451 -2.60358 -2.53972 1.61099 -0.48808 0.67681 2.79502 -1.37374 2.79495 -1.37002 0.74440 -1.37704 0.74118 2.85560 0.66817 2.78861 -1.38846 2.78333 -1.37942 0.72670 -1.37751 0.74293 2.84905 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000029 0.009548 0.002218 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.310859e-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 1 1 1 1 2 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 2 3 4 5 30 6 7 8 9 10 14 15 11 16 17 12 18 19 13 20 21 11 22 23 24 25 13 26 27 28 29 1.7625 1.6029 1.7203 1.7205 0.9915 1.4908 1.493 1.4886 1.4956 1.5498 1.1085 1.1058 1.5465 1.108 1.1037 1.545 1.111 1.1046 1.5511 1.1051 1.1056 1.551 1.1034 1.1058 1.1034 1.1058 1.5505 1.1036 1.1055 1.1032 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 2 2 3 3 4 1 1 1 6 1 1 8 4 4 4 10 10 14 4 4 4 11 11 16 5 5 5 12 12 18 5 5 5 13 13 20 6 6 6 11 11 22 7 7 7 10 10 24 8 8 8 13 13 26 9 9 9 12 12 28 1 1 1 1 1 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 4 5 4 5 5 30 6 7 7 8 9 9 10 14 15 14 15 15 11 16 17 16 17 17 12 18 19 18 19 19 13 20 21 20 21 21 11 22 23 22 23 23 10 24 25 24 25 25 13 26 27 26 27 27 12 28 29 28 29 29 110.5218 109.8631 96.6949 111.6409 123.3726 103.4289 110.3267 123.025 121.7217 112.1112 121.908 122.936 111.9242 103.2919 110.6876 111.2955 111.3798 112.3582 107.8423 103.2139 110.3018 110.8767 111.0512 113.7527 107.6347 102.3627 111.8789 110.8212 110.6291 113.085 108.0657 103.6203 109.6945 111.7929 112.0626 111.9112 107.7745 103.5971 111.9038 110.1017 113.0947 110.0235 108.0806 103.0561 112.2947 110.144 112.9039 110.1115 108.2703 102.8724 112.1756 109.9024 113.0237 110.3508 108.4354 103.8859 111.9205 110.2019 112.9661 109.7772 108.0557 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 7 7 7 1 1 1 6 6 6 1 1 1 9 9 9 1 1 1 8 8 8 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 8 8 8 26 26 26 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 30 30 30 6 7 6 7 6 7 8 9 8 9 8 9 10 14 15 10 14 15 11 16 17 11 16 17 12 18 19 12 18 19 13 20 21 13 20 21 11 22 23 11 22 23 11 22 23 10 24 25 10 24 25 10 24 25 13 26 27 13 26 27 13 26 27 12 28 29 12 28 29 12 28 29 7 24 25 7 24 25 7 24 25 9 28 29 9 28 29 9 28 15.4499 -108.1861 144.8942 -47.8964 110.4745 -170.8758 -12.5049 54.4429 -147.1862 164.0765 -37.8862 -75.9246 82.1127 51.7583 -150.2043 170.0922 50.7773 -69.1376 9.873 -109.442 130.6432 -146.4057 94.8909 -24.24 14.1083 -104.5951 136.274 -178.1214 63.409 -57.2707 21.6558 -96.8138 142.5065 -157.9651 82.2179 -37.2747 2.0214 -117.7956 122.7118 -29.7951 -151.9501 87.8279 89.0411 -33.1139 -153.3359 -149.8401 88.0049 -32.2171 -32.1609 -153.9556 85.2932 86.0204 -35.7744 -156.5256 -152.3766 85.8286 -34.9226 -36.2604 -158.022 81.2639 83.0894 -38.6721 -159.3862 -155.5345 82.7039 -38.0102 -24.9354 -147.126 92.6043 93.2521 -28.9385 -149.2082 -145.5458 92.2636 -28.0061 38.7306 160.113 -78.7464 160.0887 -78.5289 42.6117 -78.947 42.4354 163.5761 38.2935 159.7887 -79.5407 159.4784 -79.0264 41.6442 -78.9134 42.5818 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 187.07156099999992 AuxInfo=1/0/N:10,11,12,13,6,7,8,9,4,5,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)/CRV:12.1,13.4/rA:30P4OO1NNCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s4;s5;s5;s6;s7s10;s8;s9s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.630302 0.000000 1.512597 2.574733 0.000000 1.649257 2.603275 2.671533 0.000000 1.649254 2.594737 2.662957 2.639915 0.000000 2.685459 3.053650 4.000201 1.461048 3.179016 0.000000 2.684434 3.354494 3.140176 1.462976 4.009580 2.330029 0.000000 2.685528 3.972690 3.347824 3.179118 1.461116 3.740452 4.496672 0.000000 2.684307 3.102635 3.299698 4.009490 1.462916 4.496530 5.304687 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1.83288 1.83285 1.83133 0.16468 0.16467 0.16497 0.60377 0.59980 0.58320 0.31390 0.23713 0.19783 1.13216 0.85966 0.91964 0.94187 1.16938 1.19420 1.14788 0.46544 0.42705 0.42816 1.13251 0.85919 0.95002 0.99005 1.19284 1.10113 1.10186 0.46752 0.40496 0.40538 1.15922 0.83098 0.80784 0.83720 0.96256 1.04683 1.09118 0.18475 0.28681 0.34654 1.15918 0.83102 0.80412 0.82555 0.95832 1.03930 1.11291 0.18308 0.27223 0.35405 1.17428 0.81418 0.73448 0.60223 0.91837 0.87554 0.86280 0.10991 0.13952 0.09190 1.17428 0.81421 0.73500 0.59621 0.77048 0.92271 0.96220 0.02424 0.11790 0.21196 1.17429 0.81419 0.73459 0.60046 0.91782 0.86519 0.87097 0.11327 0.14008 0.09596 1.17428 0.81420 0.73327 0.60254 0.78299 0.92268 0.95002 0.04165 0.14348 0.19779 1.17424 0.81420 0.72748 0.59581 0.87244 0.90490 0.91114 0.10915 0.15400 0.19479 1.17423 0.81423 0.72676 0.59053 0.90563 0.86686 0.91857 0.15000 0.09699 0.21205 1.17424 0.81420 0.72790 0.59534 0.87290 0.90246 0.91250 0.10741 0.14799 0.19847 1.17424 0.81423 0.72724 0.59213 0.90491 0.86134 0.92340 0.15060 0.08791 0.22187 0.51860 0.24096 0.51960 0.23657 0.51831 0.23293 0.52068 0.24322 0.51922 0.24560 0.51927 0.23421 0.52218 0.25657 0.51958 0.23256 0.51816 0.26272 0.51857 0.24957 0.51962 0.24384 0.51895 0.25588 0.51792 0.26040 0.51838 0.24918 0.51959 0.24542 0.51871 0.25260 0.47151 0.13538 1.0140 -3.0060 2.2129 3.8680 -72.4039 -90.6209 -88.6536 2.5022 1.9350 7.7243 11.4889 -6.7281 -4.7608 2.5022 1.9350 7.7243 -1.2320 -26.9399 3.3930 6.7054 -3.0867 -1.2058 3.4050 -10.1119 20.7418 9.6232 -2574.8896 -828.9097 -385.2292 -6.4102 -15.3684 12.8736 51.4658 11.8660 13.9225 -571.6447 -485.5446 -200.4669 0.5073 16.3116 8.6584 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.07156099999992 AuxInfo=1/0/N:10,11,12,13,6,7,8,9,4,5,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)/CRV:12.1,13.4/rA:30P4OO1NNCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s4;s5;s5;s6;s7s10;s8;s9s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.762541 0.000000 1.602881 2.767050 0.000000 1.720261 2.850658 2.749963 0.000000 1.720493 2.602635 2.926312 2.700760 0.000000 2.824381 3.367314 4.149469 1.490790 3.244768 0.000000 2.808775 3.933087 3.118624 1.493006 4.052605 2.475297 0.000000 2.807740 4.034197 3.748511 3.198210 1.488594 3.628427 4.371016 0.000000 2.827506 2.945217 3.817169 4.077213 1.495559 4.453774 5.451592 2.472874 0.000000 4.049108 4.688187 5.070751 2.384659 4.668886 1.549767 2.425094 4.817439 5.964742 0.000000 3.955505 4.660790 4.532597 2.382489 5.067873 2.436743 1.546483 5.383019 6.415016 1.551041 0.000000 4.032742 4.844186 5.045989 4.550905 2.363859 4.668038 5.833554 1.545024 2.442196 5.932657 6.712452 0.000000 4.026398 4.463528 4.885988 5.055776 2.394790 5.347205 6.395557 2.420470 1.551064 6.777952 7.385717 1.550542 0.000000 3.035831 2.945257 4.438180 2.149173 3.514504 1.108538 3.149393 4.230245 4.451398 2.209797 2.943088 5.089472 5.530964 0.000000 3.176789 3.810844 4.611067 2.154690 2.984373 1.105809 3.294724 3.054013 4.119194 2.219998 3.381892 3.872091 4.746738 1.789653 0.000000 3.349583 4.761637 3.449714 2.145876 4.345883 3.107672 1.108037 4.313089 5.813843 2.898603 2.202359 5.820611 6.538458 3.987148 3.670173 0.000000 2.870780 3.841535 2.690452 2.149779 4.404707 3.319558 1.103667 4.933336 5.685948 3.389741 2.232634 6.412494 6.756491 3.759194 4.200960 1.785154 0.000000 3.123323 4.578787 3.582816 3.626562 2.163948 4.365958 4.532634 1.110956 3.063269 5.401788 5.741409 2.197907 2.862619 5.058272 3.932210 4.272247 4.975525 0.000000 3.058746 4.349600 4.111015 2.811400 2.145903 2.995470 3.884217 1.104569 3.348967 3.981166 4.702279 2.223840 3.392980 3.788031 2.315971 3.750788 4.649439 1.793148 0.000000 3.258812 2.835904 4.464876 4.328048 2.138194 4.394284 5.775061 3.194414 1.105089 5.943060 6.519053 2.992832 2.216911 4.149887 4.058067 6.284373 6.047287 3.985615 3.857437 0.000000 2.975495 2.915592 3.560292 4.520730 2.164875 5.131705 5.764170 3.248624 1.105574 6.616610 6.846141 3.364472 2.215385 5.068669 4.976734 6.158261 5.790451 3.556571 4.189096 1.785903 0.000000 4.891623 5.227015 5.997490 3.329252 5.452813 2.212506 3.408673 5.672892 6.625304 1.103423 2.228433 6.637584 7.466346 2.437006 2.774022 3.954912 4.264600 6.359269 4.834653 6.438862 7.312287 0.000000 4.541593 5.452256 5.496394 2.869427 4.931517 2.191454 2.818290 4.738229 6.293155 1.105777 2.191574 5.832034 6.882215 3.083325 2.419068 2.866018 3.892495 5.238538 3.754089 6.380856 7.019481 1.788193 0.000000 4.909905 5.724560 5.296226 3.337773 6.009728 3.417587 2.214476 6.165565 7.407375 2.226081 1.103427 7.528429 8.298530 3.992929 4.246336 2.445977 2.778325 6.417139 5.409963 7.567359 7.835689 2.734413 2.473692 0.000000 4.164408 4.469584 4.722404 2.844166 5.435417 2.829605 2.189143 6.004270 6.648483 2.192741 1.105828 7.282182 7.784526 2.920118 3.898723 3.086051 2.450343 6.425889 5.436707 6.630813 6.990005 2.479131 3.092399 1.790384 0.000000 4.926186 5.885787 5.768404 5.360031 3.333797 5.514364 6.519732 2.211793 3.421466 6.644111 7.431811 1.103552 2.227212 6.047632 4.667805 6.340538 7.127963 2.450042 2.747263 4.037577 4.221205 7.379925 6.385824 8.155123 8.099284 0.000000 4.400954 4.981997 5.649498 4.672540 2.784534 4.432616 6.025269 2.184525 2.839844 5.680384 6.670780 1.105512 2.195126 4.756898 3.499253 6.106481 6.708966 3.087653 2.447871 2.990351 3.902473 6.232724 5.593888 7.508734 7.203208 1.792091 0.000000 4.936759 5.089704 5.870774 5.942172 3.319449 6.053869 7.341090 3.402741 2.213729 7.512731 8.229724 2.226265 1.103244 6.111879 5.387895 7.541162 7.720271 3.922970 4.267127 2.432435 2.797409 8.097179 7.641919 9.174206 8.574380 2.737035 2.480152 0.000000 4.372563 4.979984 4.885662 5.543518 2.923685 6.066850 6.754243 2.816003 2.193791 7.446584 7.902376 2.187879 1.105657 6.332514 5.540231 6.791083 7.013141 2.823646 3.887133 3.076428 2.398027 8.227075 7.505378 8.765082 8.337279 2.467125 3.090993 1.787670 0.000000 2.302963 0.991470 2.747770 3.415392 3.421744 4.095323 4.209329 4.842298 3.684623 5.255985 4.961827 5.709257 5.213902 3.649171 4.678640 5.078970 3.855207 5.244828 5.189533 3.635455 3.391536 5.783249 6.078381 5.973852 4.624976 6.720646 5.925256 5.842061 5.600865 0.000000 1.1607971 0.4665332 0.4002398 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= 170 170 170 170 170 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6786 NPrTT= 33219 LenC2= 6389 LenP2D= 20818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.66D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -914.876654344534 -914.804389712446 0.072264632087 -915.176167821087 -0.371778108641 -915.274892311924 -0.098724490837 -915.365452808219 -0.090560496295 -915.366521922234 -0.001069114015 -915.367035152147 -0.000513229913 -915.367067620677 -0.000032468530 -915.367069182503 -0.000001561826 -915.367204355502 -0.000135172999 -915.367204755574 -0.000000400072 -915.367204700442 0.000000055132 -915.367204797293 -0.000000096851 -915.367204803383 -0.000000006090 -915.367204803862 -0.000000000479 -915.367204803890 -0.000000000028 -915.367204803871 0.000000000019 -915.367204804 17 9.130546372308e+02 -4.242137535357e+03 1.368498621039e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.98941525e-01 -1.18264241e+00 8.70633268e-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 15 8 8 7 7 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 -0.002537446 -0.011827688 -0.006497835 -0.006864001 0.019746573 0.059379905 0.004264823 0.058779247 -0.066554693 -0.019274837 -0.023225462 0.003483275 0.026882734 -0.036428807 0.011805522 0.004832373 -0.017310132 0.011904781 -0.006489705 0.016774599 -0.018093598 -0.006715954 -0.013801645 -0.009893003 0.002737237 0.014880080 0.012178703 -0.003160211 -0.016220603 0.001824670 -0.015964235 -0.000911462 -0.003931691 0.003102108 -0.015656514 -0.001246403 0.017267060 -0.000353630 0.004607134 -0.000312605 0.004528530 0.009020082 0.007177074 -0.000558717 0.001377626 0.003145606 0.003671883 -0.003903281 -0.002006467 0.008653420 0.003152671 0.001266634 0.003503397 -0.010582749 -0.007153703 -0.000451268 -0.001190276 -0.001664723 0.002939898 0.007089486 0.002399714 0.009344331 -0.005259252 -0.001890670 -0.003412212 0.005364881 0.002340919 -0.004444378 -0.001203310 -0.003212663 -0.000365267 -0.004158567 -0.004966165 0.002630395 0.000801423 0.002029157 -0.003499864 -0.005070448 -0.002570604 -0.004133504 0.001372063 0.003273528 -0.000199298 0.004135422 0.004907514 0.002655272 -0.000991159 -0.000842490 0.004692826 0.001078621 0.066554693 0.014545918 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -915.409997884582 -915.410147619279 -0.000149734696 -915.410145447885 0.000002171393 -915.410149069576 -0.000003621691 -915.410398014693 -0.000248945117 -915.410396938359 0.000001076334 -915.410398589906 -0.000001651547 -915.410398654482 -0.000000064576 -915.410398683251 -0.000000028768 -915.410398683952 -0.000000000702 -915.410398684065 -0.000000000113 -915.410398684043 0.000000000022 -915.410398684087 -0.000000000044 -915.410398684 13 9.114675662233e+02 -4.179835243438e+03 1.338550223948e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 -76.479155 -18.767673 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5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|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 0.74219 1.22740 0.95326 1.02784 1.02431 0.19152 1.83033 1.83111 1.82878 0.16581 0.16492 0.16545 0.56292 0.57798 0.55084 0.32570 0.23328 0.22050 1.13239 0.85948 0.93858 0.95366 1.28452 1.05291 1.08970 0.56217 0.31903 0.47344 1.13270 0.85908 0.96274 0.99886 1.19816 1.04352 1.07553 0.49848 0.41456 0.43530 1.15927 0.83115 0.80080 0.82294 0.97992 1.01383 1.06183 0.27718 0.29433 0.33754 1.15926 0.83116 0.80063 0.82504 0.96520 1.01685 1.07422 0.26222 0.30759 0.35023 1.17437 0.81427 0.73515 0.61458 0.90067 0.83738 0.87775 0.09994 0.10869 0.12472 1.17437 0.81430 0.73589 0.61299 0.76732 0.95450 0.89299 0.03444 0.20267 0.12489 1.17437 0.81428 0.73501 0.61741 0.91290 0.82636 0.87465 0.12195 0.10975 0.11227 1.17438 0.81430 0.73686 0.60583 0.76625 0.93462 0.91042 0.02456 0.16458 0.14287 1.17431 0.81425 0.72512 0.62917 0.85062 0.89097 0.91446 0.09629 0.13428 0.21586 1.17430 0.81427 0.72629 0.62073 0.89266 0.86617 0.89857 0.14615 0.10662 0.18628 1.17430 0.81425 0.72596 0.62554 0.85646 0.88990 0.90992 0.09970 0.13614 0.20826 1.17430 0.81426 0.72528 0.62531 0.89218 0.85724 0.90834 0.14840 0.09820 0.20048 0.51390 0.25168 0.51686 0.25843 0.51603 0.26439 0.51253 0.23495 0.51459 0.26086 0.51589 0.24968 0.51559 0.25012 0.51597 0.25578 0.51374 0.25749 0.51423 0.26788 0.51365 0.25816 0.51384 0.26739 0.51356 0.26079 0.51376 0.26565 0.51397 0.25762 0.51421 0.26500 0.47478 0.14962 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 P O O N N 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 1.375862 -0.665884 -0.618931 -0.578792 -0.592396 -0.287519 -0.314363 -0.298948 -0.274670 -0.445324 -0.432047 -0.440418 -0.443990 0.234429 0.224709 0.219578 0.252521 0.224544 0.234428 0.234294 0.228247 0.228770 0.217892 0.228189 0.218769 0.225656 0.220588 0.228412 0.220789 0.375604 0.00000 -1.37390438e-01 -1.30592156e+00 5.02242107e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3492 -3.3193 1.2766 3.5734 -73.4095 -89.0906 -90.1275 -0.9294 -0.8565 7.3454 10.7997 -4.8814 -5.9183 -0.9294 -0.8565 7.3454 -3.9894 -29.0589 -7.5704 -4.6359 -9.7442 -2.8294 -3.7417 -17.4065 24.4783 -0.5234 -2615.9921 -876.6139 -441.3581 6.1362 -15.4185 -1.8602 73.8817 -34.1592 -2.8091 -588.4877 -501.0031 -221.9948 -3.2246 -17.8763 -2.8901 0 -915.4103987 2.932E-9 6.11E-5 8.0293048,-3.6292109,-4.4000939,-0.6910055,-0.6367807,5.461094 C01 [X(C8H17N2O2P1)] -0.1373904 -1.3059216 0.5022421 @ 0.000045721 -0.000090811 0.000083375 0.000065009 0.000000668 0.000002568 -0.000002319 0.000049092 0.000066570 -0.000054786 0.000073004 -0.000301953 -0.000109190 0.000052391 -0.000066838 -0.000091103 -0.000100440 0.000125304 0.000171630 -0.000050105 -0.000009520 0.000095213 -0.000096812 -0.000068647 -0.000023183 0.000044991 0.000129450 0.000142749 0.000033609 0.000048826 -0.000102209 0.000049305 0.000051364 -0.000067490 0.000042088 0.000057666 0.000039154 -0.000024593 -0.000094015 -0.000019765 0.000036524 0.000010881 -0.000016842 0.000013196 0.000017065 -0.000007859 0.000004714 0.000008111 -0.000024399 0.000004284 0.000008780 -0.000022342 -0.000020486 0.000041597 -0.000000143 0.000005779 0.000015774 -0.000029020 0.000030080 -0.000042297 0.000021294 0.000000825 -0.000020653 0.000016403 -0.000017358 -0.000001058 -0.000026759 -0.000014797 -0.000026354 0.000027318 -0.000020803 0.000004903 -0.000003763 0.000005793 -0.000005558 0.000020960 -0.000018334 0.000001765 0.000005262 0.000009254 -0.000004002 0.000001658 -0.000007926 0.000000997 -0.000013264 -0.000006977 0.000019364 -0.000037935 0.000013844 -0.000053464 187.07156099999992 AuxInfo=1/0/N:10,11,12,13,6,7,8,9,4,5,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)/CRV:12.1,13.4/rA:30P4OO1NNCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s4;s5;s5;s6;s7s10;s8;s9s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000178633 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C8H17N2O2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 187.07156099999992 0 1 AuxInfo=1/0/N:10,11,12,13,6,7,8,9,4,5,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)/CRV:12.1,13.4/rA:30P4OO1NNCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s4;s5;s5;s6;s7s10;s8;s9s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9553.inp" -scrdir="/scratch/" chk=000178633-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000178633 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 16 16 14 14 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 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000383 0.000076 0.095527 0.031482 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.676896e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1014.4070917542 172 392 172 55 55 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 30 30 30 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 0 187.07156099999992 AuxInfo=1/0/N:10,11,12,13,6,7,8,9,4,5,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)/CRV:12.1,13.4/rA:30P4OO1NNCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s4;s5;s5;s6;s7s10;s8;s9s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.762540 0.000000 1.602881 2.767050 0.000000 1.720260 2.850658 2.749962 0.000000 1.720494 2.602634 2.926312 2.700760 0.000000 2.824381 3.367314 4.149469 1.490790 3.244769 0.000000 2.808775 3.933087 3.118624 1.493006 4.052605 2.475297 0.000000 2.807739 4.034196 3.748511 3.198209 1.488594 3.628427 4.371016 0.000000 2.827506 2.945216 3.817169 4.077212 1.495558 4.453774 5.451592 2.472874 0.000000 4.049108 4.688187 5.070751 2.384660 4.668886 1.549766 2.425093 4.817439 5.964742 0.000000 3.955504 4.660790 4.532596 2.382489 5.067873 2.436743 1.546483 5.383018 6.415016 1.551042 0.000000 4.032742 4.844185 5.045990 4.550904 2.363859 4.668038 5.833553 1.545023 2.442197 5.932657 6.712452 0.000000 4.026399 4.463528 4.885989 5.055776 2.394790 5.347206 6.395557 2.420470 1.551065 6.777952 7.385718 1.550543 0.000000 3.035831 2.945257 4.438180 2.149173 3.514504 1.108538 3.149393 4.230244 4.451398 2.209796 2.943089 5.089471 5.530965 0.000000 3.176789 3.810843 4.611067 2.154690 2.984373 1.105810 3.294724 3.054013 4.119194 2.219998 3.381892 3.872090 4.746738 1.789652 0.000000 3.349583 4.761637 3.449714 2.145876 4.345884 3.107672 1.108037 4.313089 5.813843 2.898603 2.202359 5.820611 6.538458 3.987148 3.670174 0.000000 2.870779 3.841535 2.690451 2.149779 4.404707 3.319557 1.103666 4.933336 5.685947 3.389740 2.232633 6.412493 6.756491 3.759194 4.200960 1.785154 0.000000 3.123323 4.578786 3.582816 3.626562 2.163948 4.365958 4.532634 1.110956 3.063270 5.401788 5.741409 2.197906 2.862619 5.058272 3.932211 4.272248 4.975525 0.000000 3.058746 4.349599 4.111015 2.811400 2.145903 2.995470 3.884216 1.104570 3.348967 3.981166 4.702278 2.223840 3.392981 3.788030 2.315971 3.750788 4.649438 1.793148 0.000000 3.258813 2.835904 4.464877 4.328048 2.138194 4.394284 5.775061 3.194413 1.105090 5.943060 6.519053 2.992833 2.216911 4.149887 4.058067 6.284374 6.047287 3.985616 3.857437 0.000000 2.975496 2.915592 3.560293 4.520730 2.164875 5.131705 5.764170 3.248623 1.105574 6.616610 6.846141 3.364472 2.215384 5.068670 4.976734 6.158261 5.790451 3.556570 4.189096 1.785904 0.000000 4.891623 5.227014 5.997489 3.329252 5.452813 2.212505 3.408673 5.672892 6.625303 1.103423 2.228434 6.637583 7.466346 2.437005 2.774022 3.954912 4.264599 6.359269 4.834653 6.438862 7.312287 0.000000 4.541593 5.452256 5.496395 2.869428 4.931518 2.191455 2.818291 4.738229 6.293155 1.105778 2.191575 5.832034 6.882215 3.083325 2.419069 2.866018 3.892495 5.238538 3.754089 6.380856 7.019481 1.788194 0.000000 4.909905 5.724559 5.296226 3.337773 6.009728 3.417586 2.214476 6.165564 7.407374 2.226080 1.103427 7.528428 8.298530 3.992928 4.246335 2.445977 2.778325 6.417139 5.409962 7.567359 7.835689 2.734413 2.473691 0.000000 4.164408 4.469584 4.722404 2.844167 5.435418 2.829604 2.189143 6.004270 6.648483 2.192740 1.105827 7.282182 7.784527 2.920118 3.898723 3.086050 2.450343 6.425889 5.436706 6.630814 6.990005 2.479131 3.092399 1.790383 0.000000 4.926186 5.885786 5.768405 5.360031 3.333796 5.514364 6.519731 2.211794 3.421467 6.644110 7.431811 1.103552 2.227212 6.047632 4.667804 6.340538 7.127963 2.450043 2.747263 4.037577 4.221205 7.379925 6.385823 8.155122 8.099283 0.000000 4.400954 4.981996 5.649498 4.672539 2.784533 4.432616 6.025269 2.184525 2.839845 5.680384 6.670780 1.105512 2.195126 4.756898 3.499253 6.106481 6.708966 3.087654 2.447871 2.990350 3.902473 6.232723 5.593888 7.508733 7.203208 1.792091 0.000000 4.936760 5.089704 5.870775 5.942172 3.319449 6.053869 7.341090 3.402741 2.213730 7.512730 8.229725 2.226266 1.103244 6.111879 5.387894 7.541162 7.720270 3.922970 4.267127 2.432434 2.797408 8.097179 7.641920 9.174206 8.574380 2.737036 2.480152 0.000000 4.372563 4.979984 4.885662 5.543517 2.923685 6.066850 6.754242 2.816002 2.193792 7.446583 7.902375 2.187879 1.105657 6.332514 5.540231 6.791083 7.013140 2.823645 3.887133 3.076428 2.398026 8.227075 7.505378 8.765082 8.337279 2.467126 3.090993 1.787671 0.000000 2.302963 0.991470 2.747769 3.415392 3.421744 4.095323 4.209329 4.842297 3.684622 5.255985 4.961828 5.709257 5.213902 3.649171 4.678640 5.078970 3.855207 5.244829 5.189533 3.635456 3.391537 5.783249 6.078381 5.973852 4.624977 6.720646 5.925256 5.842061 5.600865 0.000000 C8H17N2O2P 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 0 187.07156099999992 AuxInfo=1/0/N:10,11,12,13,6,7,8,9,4,5,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)/CRV:12.1,13.4/rA:30P4OO1NNCCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s4;s5;s5;s6;s7s10;s8;s9s12;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1607973 0.4665332 0.4002398 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= 6786 NPrTT= 33219 LenC2= 6389 LenP2D= 20818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.66D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -914.935546684166 -914.731545503401 0.204001180765 -915.097403862980 -0.365858359578 -914.099906509311 0.997497353669 -915.365550316601 -1.265643807290 -915.405516714855 -0.039966398254 -915.409780417879 -0.004263703024 -915.410166268064 -0.000385850185 -915.410189349019 -0.000023080956 -915.410190849088 -0.000001500068 -915.410353265226 -0.000162416138 -915.410353610419 -0.000000345193 -915.410353607916 0.000000002502 -915.410353778507 -0.000000170591 -915.410353788948 -0.000000010441 -915.410353789235 -0.000000000287 -915.410353789334 -0.000000000099 -915.410353789340 -0.000000000005 -915.410353789 18 9.114677543703e+02 -4.179835856501e+03 1.338550656587e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 402653184 MDV= 291858590 LenX= 291858590 LenY= 291828565 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282477. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.92D-15 1.08D-09 XBig12= 1.28D+02 3.58D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.92D-15 1.08D-09 XBig12= 2.61D+01 1.11D+00. 90 vectors produced by pass 2 Test12= 6.92D-15 1.08D-09 XBig12= 7.22D-02 5.74D-02. 90 vectors produced by pass 3 Test12= 6.92D-15 1.08D-09 XBig12= 1.92D-05 4.94D-04. 50 vectors produced by pass 4 Test12= 6.92D-15 1.08D-09 XBig12= 1.16D-09 3.96D-06. 5 vectors produced by pass 5 Test12= 6.92D-15 1.08D-09 XBig12= 8.29D-14 4.28D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 415 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.529 -0.252 120.581 4.781 -1.012 106.863 194.710 -0.894 205.965 12.645 -12.076 199.114 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1447.200S 2017-09-13T10:38:29.000+02:00 -76.47914 -18.76766 -18.71407 -14.00429 -14.00191 -9.92952 -9.92933 -9.92510 -9.92418 -9.90348 -9.90201 -9.90101 -9.90011 -6.44868 -4.66571 -4.66453 -4.66401 -0.93185 -0.86573 -0.83551 -0.83235 -0.71448 -0.69364 -0.66403 -0.66174 -0.58983 -0.53646 -0.53045 -0.52790 -0.50171 -0.46963 -0.45749 -0.44220 -0.43414 -0.38856 -0.38122 -0.37737 -0.37093 -0.36310 -0.35753 -0.35369 -0.33985 -0.33340 -0.31339 -0.30915 -0.30816 -0.30644 -0.30217 -0.29039 -0.28839 -0.26215 -0.22354 -0.21441 -0.18706 -0.18236 -0.00475 0.03092 0.06356 0.07221 0.07853 0.08067 0.09113 0.09757 0.10032 0.10473 0.11864 0.12081 0.12473 0.13005 0.13881 0.14053 0.15652 0.16025 0.16252 0.17632 0.18426 0.18704 0.19515 0.20231 0.20913 0.21397 0.21677 0.22380 0.23280 0.24208 0.24814 0.27082 0.27370 0.27655 0.28379 0.29142 0.30125 0.30466 0.32033 0.34510 0.36705 0.36928 0.38360 0.39097 0.39682 0.39813 0.40635 0.41874 0.43553 0.43916 0.44170 0.45470 0.47043 0.48764 0.51241 0.51367 0.57240 0.59753 0.61629 0.63073 0.65758 0.68244 0.69055 0.75493 0.76262 0.81347 0.81896 0.83555 0.85058 0.88848 0.89656 0.90406 0.91610 0.92588 0.93490 0.94928 0.96657 0.98210 0.98747 1.00572 1.03602 1.06155 1.07891 1.09131 1.09882 1.11127 1.13061 1.13804 1.16785 1.17437 1.19308 1.20173 1.21720 1.24305 1.36754 1.38566 1.42183 1.43725 1.56133 1.68619 4.70645 4.74884 4.79847 6.30413 22.47463 22.48714 22.56931 22.57241 22.61237 22.61352 22.65387 22.66512 31.48312 31.51635 41.46821 41.53916 166.66984 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 P O O N N 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 1.376101 -0.665915 -0.619032 -0.578828 -0.592533 -0.287691 -0.314266 -0.298920 -0.274438 -0.445278 -0.432006 -0.440441 -0.444139 0.234458 0.224751 0.219549 0.252511 0.224539 0.234426 0.234256 0.228214 0.228769 0.217879 0.228169 0.218742 0.225675 0.220603 0.228423 0.220830 0.375592 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 P O O N N C C C C C C C C 1.376101 -0.290323 -0.619032 -0.578828 -0.592533 0.171518 0.157794 0.160045 0.188032 0.001370 0.014906 0.005837 0.005113 0.00000 -1.15379682e-01 -1.27495642e+00 5.81388399e-01 1.43528842e+02 -2.52370162e-01 1.20581482e+02 4.78114834e+00 -1.01191552e+00 1.06862562e+02 -0.0021 -0.0010 0.0004 3.6352 16.4866 20.3434 34.0485 50.0982 51.9820 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.4875 49.4986 51.7094 72.5205 119.5204 138.8758 141.7693 197.5500 241.8329 246.4005 263.3419 274.5151 297.7306 309.6135 357.5649 397.8787 445.8146 539.8431 561.1330 564.0416 665.0390 728.4267 743.0048 847.2400 850.9902 863.7434 867.5646 910.6972 911.4181 916.2378 923.6251 958.6718 968.8809 972.8077 1013.5392 1024.2463 1057.5748 1077.9387 1098.2587 1124.7742 1127.7194 1134.0595 1138.7054 1158.6237 1165.5554 1178.6356 1183.8132 1225.6056 1228.5116 1236.3323 1238.1801 1296.4618 1299.6064 1309.8954 1310.5949 1327.4058 1331.3475 1336.8088 1338.8787 1466.2749 1466.4507 1472.6365 1473.5510 1492.5319 1497.8191 1501.2705 1509.0417 2948.8493 2972.3604 2976.6728 2993.9010 3005.8041 3007.3983 3007.9819 3009.2476 3032.0608 3045.4514 3046.4363 3060.0525 3074.1871 3075.3028 3088.7249 3089.9106 3587.2232 3.0267 2.8680 2.9428 2.7011 3.1297 3.7131 4.8750 4.0283 2.3118 1.7491 2.2922 4.1545 3.2137 5.1516 1.4256 6.6470 6.5979 7.4290 1.8787 1.8598 9.3579 2.6672 2.3464 1.7020 1.7787 1.9037 1.8545 2.5149 2.2622 1.4397 1.5464 1.9002 1.6940 2.3457 2.0325 2.9050 1.9735 1.7974 1.9159 2.3935 2.2285 2.6994 2.2407 1.4483 1.5923 1.9382 1.7873 1.2393 1.2649 1.3017 1.3034 1.3501 1.3418 1.2492 1.2439 1.3586 1.3583 1.3663 1.3877 1.0894 1.0901 1.0926 1.0931 1.0799 1.0807 1.0867 1.0862 1.0681 1.0610 1.0669 1.0577 1.0653 1.0642 1.0604 1.0678 1.0983 1.1049 1.0940 1.0970 1.1013 1.1016 1.1058 1.1059 1.0656 0.0020 0.0041 0.0046 0.0084 0.0263 0.0422 0.0577 0.0926 0.0797 0.0626 0.0937 0.1845 0.1678 0.2910 0.1074 0.6200 0.7726 1.2756 0.3485 0.3486 2.4385 0.8338 0.7632 0.7198 0.7589 0.8368 0.8224 1.2289 1.1072 0.7121 0.7773 1.0289 0.9369 1.3079 1.2301 1.7956 1.3005 1.2305 1.3615 1.7841 1.6698 2.0455 1.7118 1.1455 1.2745 1.5864 1.4757 1.0968 1.1248 1.1723 1.1773 1.3370 1.3352 1.2628 1.2589 1.4104 1.4185 1.4386 1.4657 1.3800 1.3811 1.3961 1.3984 1.4174 1.4285 1.4430 1.4574 5.4724 5.5227 5.5697 5.5856 5.6708 5.6709 5.6531 5.6972 5.9492 6.0375 5.9820 6.0524 6.1321 6.1382 6.2157 6.2209 8.0789 0.3521 0.8333 0.8581 0.0629 1.0388 0.8638 5.2481 7.0327 10.6512 2.6704 16.9977 9.1985 11.8863 33.3199 77.0216 15.4060 20.8580 103.9569 5.3567 1.6564 138.8046 39.2141 18.8034 2.7467 1.2549 4.0055 5.9685 11.1526 4.8174 1.1920 4.7565 10.1604 1.1879 7.9572 54.7205 153.5467 47.8056 127.5612 66.9403 51.1419 38.1568 31.1543 54.2268 16.6105 11.8002 46.8685 31.3554 3.6511 6.4381 12.4876 9.2231 4.0683 2.5948 0.5360 1.1554 2.8594 6.1029 4.4064 1.5210 11.2403 6.4661 12.6966 6.2026 3.4210 2.0426 5.0028 1.5295 52.4073 71.1727 26.1401 35.8911 25.0734 41.7293 25.3286 35.1920 49.2612 31.3252 20.1144 13.5863 33.9658 25.8285 57.1540 74.6819 40.2532 15 8 8 7 7 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 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