Gaussian 09 GINC-KIMIK2032 CBGUSER 000229444 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 196.11859999999996 0 1 AuxInfo=1/0/N:15,13,10,9,8,7,12,11,14,6,5,4,2,1,3/CRV:7.3,8.3,9.3,13.1,14.1,15.1/rA:31O1O1O1NNCCCCCC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s8;s9;s1s5s6;s2s6;s10;s3s4s5;s13;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s13;s13;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25417.inp" -scrdir="/scratch/" chk=000229444.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000229444 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 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 13 13 13 15 15 15 11 12 14 6 14 24 11 14 28 7 11 12 8 16 17 9 18 19 10 20 21 13 22 23 25 15 26 27 29 30 31 1.1997 1.201 1.2031 1.4936 1.4268 1.0204 1.4202 1.4389 1.0178 1.5323 1.5606 1.5562 1.5338 1.1151 1.1086 1.5346 1.112 1.1059 1.5344 1.1082 1.1071 1.5353 1.1068 1.1076 1.1002 1.5268 1.1076 1.1079 1.096 1.0959 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 14 11 11 14 4 4 4 7 7 11 6 6 6 8 8 16 7 7 7 9 9 18 8 8 8 10 10 20 9 9 9 13 13 22 1 1 5 2 2 6 10 10 10 15 15 26 3 3 4 13 13 13 29 29 30 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 14 24 24 14 28 28 7 11 12 11 12 12 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 13 22 23 22 23 23 5 6 6 6 25 25 15 26 27 26 27 27 4 5 5 29 30 31 30 31 31 110.9088 117.5506 119.1275 112.5927 124.4931 122.9055 114.2245 103.2773 106.4296 109.611 113.8449 108.8218 113.3488 108.1655 109.9766 109.0785 110.1203 105.8538 110.9705 109.3781 110.926 109.6174 109.671 106.1573 111.2313 109.8491 110.1986 109.7105 109.8614 105.849 111.4026 110.1485 109.9609 109.7381 109.6926 105.7423 124.8387 129.2996 105.8615 121.9314 124.2077 113.8594 111.646 109.9447 109.8693 109.7017 109.6692 105.8449 127.4115 125.9419 106.5713 111.1631 111.7034 111.6463 107.3765 107.3357 107.3785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 24 24 24 6 6 24 24 14 14 28 28 11 11 28 28 4 4 4 11 11 11 12 12 12 4 4 7 7 12 12 4 4 7 7 11 11 6 6 6 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 8 8 8 20 20 20 21 21 21 9 9 9 22 22 22 23 23 23 10 10 10 26 26 26 27 27 27 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 6 6 6 6 6 6 14 14 14 14 11 11 11 11 14 14 14 14 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 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 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 7 11 12 7 11 12 3 5 3 5 1 6 1 6 3 4 3 4 8 16 17 8 16 17 8 16 17 1 5 1 5 1 5 2 25 2 25 2 25 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 13 22 23 13 22 23 13 22 23 15 26 27 15 26 27 15 26 27 29 30 31 29 30 31 29 30 31 -110.1609 8.807 123.3377 31.7469 150.7147 -94.7546 174.1887 -8.8412 32.9558 -150.0741 -179.5597 0.3193 -0.607 179.2721 -177.79 5.1825 3.2381 -173.7894 -61.7377 177.1757 62.0129 -177.0568 61.8566 -53.3062 60.8068 -60.2798 -175.4425 174.5056 -5.3661 -63.3795 116.7488 61.7095 -118.1623 136.4256 -43.1463 9.6964 -169.8755 -112.8742 67.5539 175.8571 -63.0817 53.6819 -63.5718 57.4894 174.253 52.1851 173.2463 -69.9901 179.2674 57.6042 -58.6392 58.3474 -63.3158 -179.5593 -57.8297 -179.4929 64.2636 179.9686 57.9503 -58.2 -58.2875 179.6942 63.5439 57.68 -64.3382 179.5114 -179.9952 -57.9997 58.1028 -57.7399 64.2556 -179.6418 58.0181 -179.9864 -63.8839 -179.8994 60.1819 -60.0712 57.9652 -61.9534 177.7934 -57.8822 -177.8009 61.946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 186 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6626 LenP2D= 21903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.34D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00258 0.00299 0.00308 0.00311 0.00409 0.00430 0.00475 0.00549 0.01177 0.01294 0.02566 0.03427 0.03447 0.03491 0.03589 0.03727 0.04238 0.04368 0.04770 0.04781 0.04787 0.04815 0.04853 0.04983 0.05493 0.05557 0.06105 0.08143 0.08376 0.08385 0.08396 0.08525 0.09507 0.11975 0.12231 0.12242 0.12258 0.12317 0.12826 0.14802 0.15915 0.15987 0.15996 0.16001 0.16052 0.19069 0.21680 0.21870 0.21901 0.21922 0.22086 0.23041 0.23819 0.24761 0.25271 0.26478 0.27143 0.28910 0.28951 0.29101 0.29223 0.29694 0.30558 0.30934 0.32083 0.32641 0.32786 0.32820 0.32828 0.32848 0.32862 0.32922 0.32938 0.33081 0.33561 0.34112 0.34135 0.34185 0.37354 0.39318 0.40302 0.44650 0.45297 0.83563 1.03740 1.04655 RFO step: Lambda=-2.67439727D-07. 1 2 3 0.00170907 0.00000146 0.00000000 0.00000168 0.00000143 0.00000143 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 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 2.36035 2.35440 2.36276 2.78320 2.63001 1.92421 2.63865 2.70969 1.92864 2.92750 2.97057 2.93731 2.91972 2.08922 2.09190 2.92146 2.09194 2.09912 2.91969 2.09626 2.09751 2.92119 2.09832 2.09748 2.11600 2.91759 2.09606 2.09573 2.08895 2.09098 2.09079 1.99583 2.16661 2.11779 1.98475 2.16959 2.12678 2.01521 1.76753 1.90409 1.92823 1.96482 1.86915 1.99264 1.86257 1.89557 1.91768 1.91649 1.87472 1.95059 1.91654 1.92334 1.90254 1.89545 1.87356 1.97259 1.90266 1.91096 1.90783 1.90907 1.85716 1.97508 1.91083 1.90766 1.90540 1.90541 1.85564 2.22971 2.20866 1.84475 2.16875 2.13952 1.97491 1.97020 1.90629 1.90463 1.91238 1.91178 1.85499 2.25050 2.20183 1.83085 1.94572 1.93804 1.93660 1.88108 1.88109 1.87854 -2.09787 -0.01493 1.95235 0.96181 3.04475 -1.27115 3.12617 -0.01064 0.06395 -3.07285 3.08458 -0.04594 0.01105 -3.11947 -3.10019 0.03680 -0.02478 3.11220 -1.02997 3.13104 1.11483 -3.02206 1.13895 -0.87726 1.17239 -0.94979 -2.96600 -3.09557 0.03514 -0.95148 2.17922 1.19404 -1.95845 2.57013 -0.56957 0.30918 -2.83053 -1.81349 1.32999 -3.12211 -1.00853 1.05180 -1.03061 1.08297 -3.13989 1.02768 3.14127 -1.08159 3.13674 1.01150 -1.01365 1.01505 -1.11019 -3.13534 -1.02103 3.13692 1.11176 -3.13270 1.02079 -1.00529 -1.01037 -3.14007 1.11703 1.01664 -1.11306 -3.13915 3.13795 -1.01319 1.00787 -1.01251 1.11953 3.14059 1.00929 3.14132 -1.12080 -3.13745 1.04792 -1.04060 1.01713 -1.08069 3.11397 -1.01139 -3.10921 1.08545 0.00024 0.00002 0.00019 0.00009 0.00004 0.00000 0.00003 -0.00005 -0.00002 -0.00007 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00003 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00005 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00002 0.00000 0.00003 -0.00004 0.00001 -0.00006 0.00000 0.00004 0.00001 0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00001 -0.00004 0.00000 0.00003 0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00008 0.00004 0.00008 0.00010 -0.00005 0.00002 0.00000 0.00008 -0.00001 0.00004 0.00008 -0.00010 -0.00002 -0.00001 -0.00001 0.00007 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00009 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00009 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00020 -0.00015 -0.00026 0.00027 -0.00003 -0.00018 0.00015 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-0.00042 -0.00041 -0.00043 -0.00039 2.36063 2.35445 2.36298 2.78343 2.63011 1.92420 2.63866 2.70952 1.92859 2.92734 2.97045 2.93737 2.91977 2.08919 2.09188 2.92157 2.09194 2.09908 2.91973 2.09624 2.09748 2.92119 2.09829 2.09746 2.11587 2.91767 2.09603 2.09571 2.08890 2.09093 2.09073 1.99572 2.16672 2.11766 1.98469 2.16949 2.12694 2.01535 1.76746 1.90381 1.92862 1.96471 1.86906 1.99253 1.86229 1.89591 1.91748 1.91671 1.87474 1.95065 1.91637 1.92342 1.90253 1.89545 1.87359 1.97263 1.90268 1.91101 1.90772 1.90909 1.85713 1.97515 1.91081 1.90759 1.90544 1.90540 1.85563 2.22963 2.20863 1.84488 2.16870 2.13956 1.97492 1.97021 1.90633 1.90462 1.91239 1.91174 1.85497 2.25030 2.20193 1.83094 1.94575 1.93802 1.93657 1.88109 1.88111 1.87853 -2.09827 -0.01483 1.95223 0.95978 3.04322 -1.27291 3.12612 -0.01087 0.06547 -3.07152 3.08542 -0.04616 0.01181 -3.11978 -3.10008 0.03707 -0.02460 3.11255 -1.03102 3.13050 1.11424 -3.02340 1.13813 -0.87813 1.17096 -0.95070 -2.96696 -3.09654 0.03520 -0.95213 2.17961 1.19343 -1.95801 2.56804 -0.57102 0.30721 -2.83185 -1.81582 1.32831 -3.12110 -1.00760 1.05272 -1.03017 1.08333 -3.13955 1.02817 -3.14151 -1.08120 3.13650 1.01136 -1.01380 1.01498 -1.11015 -3.13532 -1.02113 3.13692 1.11176 -3.13184 1.02157 -1.00445 -1.00955 -3.13932 1.11785 1.01738 -1.11239 -3.13841 3.13766 -1.01344 1.00763 -1.01275 1.11934 3.14040 1.00904 3.14113 -1.12099 -3.13783 1.04752 -1.04096 1.01668 -1.08116 3.11355 -1.01181 -3.10964 1.08507 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000244 0.000030 0.008035 0.001709 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.989895e-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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 13 13 13 15 15 15 11 12 14 6 14 24 11 14 28 7 11 12 8 16 17 9 18 19 10 20 21 13 22 23 25 15 26 27 29 30 31 1.249 1.2459 1.2503 1.4728 1.3917 1.0182 1.3963 1.4339 1.0206 1.5492 1.572 1.5544 1.5451 1.1056 1.107 1.546 1.107 1.1108 1.545 1.1093 1.11 1.5458 1.1104 1.1099 1.1197 1.5439 1.1092 1.109 1.1054 1.1065 1.1064 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 6 6 14 11 11 14 4 4 4 7 7 11 6 6 6 8 8 16 7 7 7 9 9 18 8 8 8 10 10 20 9 9 9 13 13 22 1 1 5 2 2 6 10 10 10 15 15 26 3 3 4 13 13 13 29 29 30 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 14 24 24 14 28 28 7 11 12 11 12 12 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 13 22 23 22 23 23 5 6 6 6 25 25 15 26 27 26 27 27 4 5 5 29 30 31 30 31 31 114.3526 124.1375 121.3401 113.7178 124.3086 121.8554 115.4629 101.2719 109.0963 110.4796 112.5756 107.0942 114.1698 106.7171 108.6083 109.8749 109.8066 107.4133 111.7607 109.8096 110.1993 109.0076 108.6015 107.3471 113.0213 109.0142 109.49 109.3106 109.3814 106.4073 113.1639 109.4822 109.301 109.1716 109.1717 106.3206 127.7531 126.547 105.6966 124.2602 122.5855 113.1542 112.884 109.2221 109.1273 109.5715 109.5369 106.2829 128.9442 126.1554 104.8999 111.4814 111.0418 110.959 107.778 107.7787 107.6325 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 24 24 24 6 6 24 24 14 14 28 28 11 11 28 28 4 4 4 11 11 11 12 12 12 4 4 7 7 12 12 4 4 7 7 11 11 6 6 6 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 8 8 8 20 20 20 21 21 21 9 9 9 22 22 22 23 23 23 10 10 10 26 26 26 27 27 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 6 6 6 6 6 6 14 14 14 14 11 11 11 11 14 14 14 14 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 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 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 7 11 12 7 11 12 3 5 3 5 1 6 1 6 3 4 3 4 8 16 17 8 16 17 8 16 17 1 5 1 5 1 5 2 25 2 25 2 25 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 13 22 23 13 22 23 13 22 23 15 26 27 15 26 27 15 26 27 29 30 31 29 30 31 29 30 -120.1993 -0.8557 111.8615 55.1075 174.4511 -72.8317 179.1164 -0.6095 3.6643 -176.0616 176.7336 -2.6323 0.6334 -178.7325 -177.6275 2.1084 -1.4199 178.3161 -59.0127 179.3954 63.8753 -173.1513 65.2568 -50.2633 67.1729 -54.419 -169.9392 -177.3628 2.0131 -54.5158 124.8601 68.4132 -112.2108 147.2576 -32.6341 17.7145 -162.1772 -103.9053 76.203 -178.884 -57.7842 60.2636 -59.0499 62.0498 -179.9023 58.8819 -180.0184 -61.9706 179.722 57.9549 -58.0781 58.1581 -63.609 -179.642 -58.5006 179.7323 63.6993 -179.4904 58.4872 -57.5991 -57.8902 -179.9126 64.0011 58.2489 -63.7735 -179.8598 179.7915 -58.0517 57.7468 -58.0125 64.1443 179.9428 57.8278 179.9846 -64.2169 -179.7627 60.0414 -59.622 58.277 -61.919 178.4176 -57.9486 -178.1446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.11859999999996 AuxInfo=1/0/N:15,13,10,9,8,7,12,11,14,6,5,4,2,1,3/CRV:7.3,8.3,9.3,13.1,14.1,15.1/rA:31O1O1O1NNCCCCCC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s8;s9;s1s5s6;s2s6;s10;s3s4s5;s13;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s13;s13;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.723068 0.000000 4.622964 5.714304 0.000000 3.571555 3.469782 2.359866 0.000000 2.324464 4.527135 2.355817 2.297249 0.000000 2.499316 2.416892 3.571099 1.493567 2.379928 0.000000 3.127361 2.843945 4.519363 2.541013 3.433873 1.532297 0.000000 4.596465 3.061710 5.212706 3.098544 4.681133 2.561939 1.533830 0.000000 5.558114 4.310691 6.368085 4.476200 5.826730 3.910495 2.528361 1.534642 0.000000 6.974627 5.121921 7.339983 5.447446 7.111059 5.093703 3.893514 2.532822 1.534448 0.000000 1.199731 3.413811 3.529880 2.395174 1.420222 1.560603 2.527571 3.921220 5.050625 6.398198 0.000000 3.114841 1.201024 4.576102 2.442817 3.455756 1.556217 2.588000 3.118151 4.551913 5.491178 2.534635 0.000000 8.055059 6.471909 8.585212 6.823032 8.310823 6.412833 5.064297 3.899242 2.535967 1.535318 7.585129 6.899023 0.000000 3.523861 4.613797 1.203057 1.426839 1.438885 2.405764 3.455124 4.310618 5.535715 6.619344 2.378567 3.487032 7.894997 0.000000 9.433008 7.479784 9.665316 7.911587 9.594183 7.626615 6.386876 5.066152 3.895810 2.533334 8.906405 7.964627 1.526826 9.049169 0.000000 2.912572 2.743269 5.425272 3.474805 3.950777 2.157937 1.115074 2.171201 2.794675 4.201714 2.755400 2.819329 5.215726 4.294787 6.589010 0.000000 3.309726 3.928247 4.307902 2.824643 3.323874 2.176571 1.108556 2.179755 2.716825 4.164045 2.710072 3.538409 5.140071 3.370947 6.537753 1.774165 0.000000 4.852719 2.387268 5.799384 3.505796 5.173308 2.836165 2.172787 1.111992 2.176588 2.764079 4.270972 2.789690 4.191869 4.847045 5.185478 2.482572 3.093501 0.000000 5.103965 3.604835 4.685123 2.742258 4.672578 2.785085 2.188022 1.105933 2.172749 2.758351 4.218515 3.410935 4.187369 3.971977 5.180366 3.098886 2.598372 1.773148 0.000000 5.444581 4.309004 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-0.00381 -0.00263 -0.00114 -0.00107 0.00324 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S 1.13245 0.85919 0.97699 0.82498 1.21280 1.12665 1.07169 0.38443 0.25954 0.29775 1.13249 0.85915 0.98163 0.83243 1.11032 1.06695 1.21609 0.27429 0.25670 0.38882 1.13244 0.85924 0.97562 0.81832 1.17984 1.07491 1.16128 0.36965 0.22181 0.38065 1.15925 0.83103 0.82405 0.78124 0.99665 0.94848 1.13674 0.20811 0.13054 0.40046 1.15919 0.83110 0.83118 0.71655 1.03258 0.99847 1.08008 0.28466 0.13180 0.36120 1.17437 0.81383 0.73242 0.57496 0.91134 0.79371 0.86864 0.03459 -0.08912 0.03637 1.17426 0.81416 0.72226 0.65096 0.84130 0.94324 0.88828 0.02093 0.25733 0.13841 1.17426 0.81417 0.72123 0.62968 0.86074 0.91854 0.88994 0.05484 0.16499 0.15319 1.17428 0.81421 0.72366 0.62081 0.86366 0.91874 0.88086 0.04406 0.20762 0.13900 1.17429 0.81422 0.72495 0.60826 0.86507 0.91522 0.88064 0.04296 0.19969 0.13758 1.17450 0.81393 0.79024 0.22483 0.85134 0.83875 0.81327 0.13300 0.07992 0.14396 1.17463 0.81382 0.80210 0.46499 0.85438 0.78472 0.85390 0.11817 0.09510 0.15262 1.17428 0.81427 0.72472 0.60066 0.86125 0.91670 0.88319 0.05043 0.19533 0.14004 1.17446 0.81441 0.79390 0.13227 0.84144 0.86469 0.80390 0.17171 0.07707 0.17198 1.17422 0.81434 0.72626 0.67391 0.89268 0.92085 0.90615 0.17107 0.22974 0.19920 0.50417 0.24468 0.51114 0.26586 0.50920 0.23974 0.51917 0.31408 0.51346 0.27928 0.51495 0.28812 0.51512 0.29307 0.51411 0.28491 0.48976 0.19437 0.51404 0.28288 0.51499 0.28738 0.51465 0.28491 0.48232 0.16360 0.51532 0.26393 0.51507 0.27168 0.51483 0.26984 -1.6923 -1.2052 0.3282 2.1034 -88.8412 -107.9253 -91.2552 4.3396 -0.1984 -2.6452 7.1660 -11.9181 4.7520 4.3396 -0.1984 -2.6452 96.5617 20.8675 4.8828 -21.1135 22.3892 14.3756 27.1653 -7.0946 8.7418 -22.3510 -5293.8913 -1012.1586 -483.4236 11.7160 40.1960 88.9326 21.4625 -8.3899 6.5664 -1177.3192 -966.3503 -243.8203 -74.0996 -1.0201 -17.8145 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11859999999996 AuxInfo=1/0/N:15,13,10,9,8,7,12,11,14,6,5,4,2,1,3/CRV:7.3,8.3,9.3,13.1,14.1,15.1/rA:31O1O1O1NNCCCCCC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s8;s9;s1s5s6;s2s6;s10;s3s4s5;s13;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s13;s13;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.644330 0.000000 4.718330 5.766942 0.000000 3.573195 3.591996 2.384910 0.000000 2.376016 4.457590 2.394755 2.240381 0.000000 2.523801 2.479651 3.620945 1.472804 2.368208 0.000000 3.096639 2.902659 4.694700 2.555566 3.514538 1.549165 0.000000 4.603101 3.293408 5.347847 3.122369 4.739430 2.597523 1.545051 0.000000 5.532070 4.429731 6.651286 4.561090 5.968787 3.961456 2.558958 1.545970 0.000000 6.991284 5.362879 7.596963 5.552829 7.248332 5.174631 3.946736 2.577862 1.545034 0.000000 1.249046 3.383482 3.564092 2.354844 1.396315 1.571960 2.564180 3.967374 5.119077 6.488549 0.000000 3.131251 1.245893 4.540019 2.466391 3.363921 1.554359 2.581625 3.193309 4.580894 5.593389 2.514662 0.000000 8.060202 6.643702 8.949506 6.969876 8.509586 6.510810 5.138722 3.961483 2.579861 1.545825 7.697374 6.978761 0.000000 3.575347 4.623007 1.250319 1.391743 1.433906 2.407602 3.564666 4.388646 5.726504 6.796865 2.369909 3.417760 8.151465 0.000000 9.477202 7.734664 10.006973 8.073587 9.792734 7.749112 6.483237 5.152593 3.958066 2.574770 9.039937 8.096569 1.543923 9.296413 0.000000 2.879248 2.652851 5.574087 3.457900 4.023926 2.146511 1.105570 2.184241 2.797736 4.238898 2.797706 2.735584 5.260709 4.375871 6.664209 0.000000 3.198615 3.960244 4.566383 2.840697 3.434121 2.172505 1.106988 2.184422 2.795908 4.240289 2.703369 3.517302 5.265074 3.540735 6.670679 1.783315 0.000000 4.915008 2.683039 5.779372 3.438379 5.160728 2.835193 2.184476 1.107009 2.174920 2.801950 4.314873 2.846329 4.241084 4.800292 5.262261 2.534282 3.099572 0.000000 5.116497 3.986493 4.818004 2.821667 4.721681 2.862014 2.192321 1.110806 2.172436 2.799758 4.261724 3.610412 4.242697 4.058229 5.265165 3.105817 2.541275 1.786795 0.000000 5.405377 4.267740 7.295769 5.118197 6.276828 4.225546 2.777283 2.176699 1.109295 2.179724 5.233313 4.666846 2.807876 6.259998 4.245784 2.557273 3.113967 2.522508 3.087363 0.000000 5.588838 5.185190 6.567364 4.731455 5.924802 4.246116 2.785984 2.183359 1.109956 2.181133 5.191274 5.168675 2.812065 5.716543 4.251260 3.123195 2.563835 3.092676 2.526414 1.777109 0.000000 7.342609 5.814174 7.236517 5.392147 7.239800 5.315081 4.247171 2.813081 2.182757 1.110385 6.675650 5.841996 2.179426 6.591205 2.801264 4.783836 4.441486 3.136007 2.576804 3.097091 2.537460 0.000000 7.198659 5.007791 7.898187 5.728975 7.525026 5.293038 4.236486 2.803079 2.180080 1.109940 6.702866 5.397296 2.179097 7.062229 2.799635 4.430466 4.775808 2.570130 3.124262 2.534663 3.096275 1.776962 0.000000 4.538992 3.947741 2.709844 1.018249 3.213310 2.211146 2.943373 2.986870 4.419282 5.159447 3.347068 2.941673 6.627118 2.109014 7.588341 3.939016 3.271432 3.239533 2.385657 5.134582 4.650041 4.838738 5.300806 0.000000 3.666277 2.075748 4.249176 2.591639 3.397131 2.244680 3.551779 4.081001 5.550124 6.456649 2.935157 1.119741 7.903595 3.300544 8.937829 3.823914 4.388463 3.690904 4.278567 5.727182 6.123337 6.582830 6.210177 3.010190 0.000000 8.101177 7.170647 8.890144 7.084840 8.481324 6.689747 5.256877 4.251805 2.807914 2.179190 7.747722 7.379555 1.109185 8.147098 2.182041 5.441760 5.147213 4.777742 4.435696 3.131175 2.583434 2.533264 3.093544 6.785405 8.318022 0.000000 7.968945 6.532667 9.434004 7.342146 8.723666 6.670163 5.246167 4.243261 2.803964 2.177834 7.769008 7.031116 1.109015 8.530197 2.181468 5.132137 5.435971 4.425512 4.772433 2.574932 3.131802 3.092919 2.532026 7.120025 8.024658 1.774823 0.000000 2.740147 5.335933 2.714061 3.212781 1.020592 3.361061 4.425453 5.709672 6.871719 8.188485 2.144244 4.278453 9.401995 2.154629 10.714519 4.850396 4.218360 6.164648 5.687069 7.147108 6.743058 8.175912 8.506674 4.144306 4.227947 9.311030 9.600319 0.000000 10.256864 8.651947 10.963105 9.051852 10.679845 8.673689 7.334854 6.092689 4.777143 3.538065 9.895593 9.057866 2.203550 10.243395 1.105423 7.439061 7.447482 6.250046 6.255182 4.932767 4.940242 3.818262 3.815060 8.606499 9.939462 2.530519 2.527833 11.574662 0.000000 9.777237 8.095725 9.778645 8.007921 9.827650 7.886070 6.710006 5.316486 4.284297 2.844163 9.215536 8.313785 2.198818 9.189917 1.106500 7.060297 6.837155 5.490978 5.194358 4.813323 4.476317 2.617574 3.165356 7.419047 9.074201 2.547852 3.108405 10.745235 1.786961 0.000000 9.663749 7.528555 10.274433 8.233531 10.034890 7.865234 6.697888 5.305595 4.278529 2.839573 9.229720 7.999717 2.197692 9.529116 1.106398 6.819617 7.055212 5.180997 5.482315 4.466572 4.813272 3.161786 2.610956 7.723687 8.799721 3.108104 2.547739 10.994578 1.786886 1.786091 0.000000 1.0361281 0.2281765 0.2106236 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= 177 177 177 177 177 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7503 NPrTT= 38038 LenC2= 6585 LenP2D= 21713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.31D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 176 176 176 177 177 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -724.487559893755 -724.226969000582 0.260590893173 -724.787628998921 -0.560659998339 -724.915050772881 -0.127421773960 -724.924565346153 -0.009514573272 -724.933342841991 -0.008777495838 -724.933902704741 -0.000559862750 -724.933928603235 -0.000025898494 -724.933931326938 -0.000002723703 -724.934012472548 -0.000081145610 -724.934012120559 0.000000351989 -724.934012711463 -0.000000590904 -724.934012742545 -0.000000031083 -724.934012752431 -0.000000009886 -724.934012753910 -0.000000001479 -724.934012753958 -0.000000000048 -724.934012753983 -0.000000000026 -724.934012754 17 7.221194114623e+02 -3.677606164514e+03 1.237824437897e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.65790461e-01 -4.74179543e-01 1.29117218e-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 8 8 8 7 7 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 0.009716100 0.065672472 0.039528316 -0.046269435 0.056048922 -0.013805927 0.023828074 -0.066179934 -0.008849044 0.008566484 0.007272909 0.023086620 -0.019166691 0.003295026 -0.013674778 0.010034381 -0.006276807 -0.006085771 -0.003432518 0.009141041 0.004857291 -0.000532222 0.006987874 -0.001387499 0.000742783 -0.000894717 -0.004372073 -0.001197870 0.001383158 0.004789018 0.001213196 -0.068799450 -0.036312253 0.033523370 -0.044815478 0.023025659 -0.000925207 0.000075960 0.000115996 -0.021620782 0.060891297 0.003167432 -0.006107175 -0.000309340 0.001975493 0.001280267 -0.004012700 -0.003268529 0.001707649 -0.001376037 -0.001395919 -0.000450171 -0.003002870 0.003684284 -0.001451488 -0.004289581 -0.000034982 0.000375853 0.001141052 -0.000938408 0.000274813 -0.002039383 0.000568414 0.000355412 -0.002365543 0.000212744 -0.000098713 0.001630116 0.000070996 0.002301802 -0.003508252 -0.004690669 0.008782482 -0.003189207 -0.007243274 0.001081017 -0.001091641 0.000147285 0.000754156 0.001046565 -0.000366778 0.001367751 -0.000994408 0.001358444 -0.005967929 -0.000397062 0.003137718 0.001386567 -0.006055326 -0.002924863 -0.000071958 0.005011346 -0.004374944 0.068799450 0.018679313 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -724.950457103132 -724.950552962038 -0.000095858906 -724.950545959851 0.000007002187 -724.950554138659 -0.000008178808 -724.950699211045 -0.000145072386 -724.950699315948 -0.000000104903 -724.950699441076 -0.000000125128 -724.950699487163 -0.000000046088 -724.950699522581 -0.000000035418 -724.950699523179 -0.000000000598 -724.950699523269 -0.000000000089 -724.950699523306 -0.000000000037 -724.950699523298 0.000000000008 -724.950699523 13 7.215065254376e+02 -3.655469298928e+03 1.227109072206e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853851. IVT= 120168 IEndB= 120168 NGot= 939524096 MDV= 800734398 LenX= 800734398 LenY= 800700833 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 -18.801273 -18.783014 -18.769834 -14.073536 -14.061042 -10.064046 -10.048258 -10.018415 -9.997175 -9.923077 -9.910382 -9.899929 -9.894504 -9.893495 -9.883307 -1.011742 -0.994127 -0.986094 -0.923159 -0.855766 -0.753545 -0.726236 -0.693439 -0.646204 -0.623518 -0.605648 -0.592124 -0.545098 -0.536137 -0.519593 -0.495642 -0.483813 -0.466206 -0.446687 -0.433799 -0.406755 -0.404553 -0.397670 -0.396790 -0.384600 -0.381644 -0.376882 -0.360789 -0.358092 -0.350724 -0.343204 -0.321305 -0.312625 -0.295610 -0.290011 -0.281759 -0.281031 -0.271598 -0.264205 -0.261648 -0.241124 -0.228932 -0.114257 -0.075250 -0.011254 0.031786 0.052068 0.072700 0.075163 0.082668 0.089385 0.096365 0.102871 0.114642 0.120103 0.129058 0.135747 0.145825 0.150006 0.155525 0.160763 0.165736 0.175337 0.178992 0.183751 0.187238 0.194391 0.200249 0.206451 0.215271 0.222809 0.227343 0.232140 0.242250 0.252074 0.257572 0.261836 0.274097 0.285909 0.288490 0.297375 0.306110 0.309283 0.323479 0.326703 0.340371 0.343458 0.352476 0.357382 0.369855 0.384493 0.404824 0.409271 0.424426 0.438259 0.450444 0.467797 0.475134 0.483658 0.484602 0.492347 0.501429 0.516902 0.527030 0.532067 0.553186 0.563663 0.586658 0.631463 0.663043 0.674952 0.701361 0.719504 0.763395 0.769072 0.773542 0.781135 0.807911 0.815884 0.824163 0.839440 0.854010 0.871787 0.892537 0.895137 0.926647 0.940116 0.959514 0.978898 0.991784 0.999047 1.014994 1.060019 1.067201 1.081569 1.083811 1.092409 1.118367 1.155114 1.162709 1.165601 1.183917 1.193168 1.257230 1.285199 1.325967 1.400873 1.454214 1.514503 1.619736 1.634163 1.727041 22.330771 22.395032 22.487838 22.506542 22.555650 22.588879 22.623477 22.650698 22.670287 22.677337 31.418220 31.489629 41.487556 41.509713 41.532660 29.116660 29.116924 29.117597 22.043581 22.044758 15.959223 15.956181 15.955087 15.957068 15.956830 15.957665 15.958037 15.958314 15.958827 15.957698 2.242881 2.683805 2.643245 2.276453 2.077617 1.544782 1.475032 1.464308 1.440979 1.545666 1.893559 1.428819 1.613500 1.428068 1.224502 1.401821 1.657756 1.368675 1.472912 0.921730 1.285719 2.171523 1.586988 2.057190 2.146703 1.338354 1.454881 1.868036 1.134550 1.378010 1.253985 1.105773 1.203502 1.077062 1.212716 1.462883 1.046206 2.149046 2.080964 2.317168 2.343660 2.257785 2.102621 2.287243 2.380378 1.507812 1.443318 1.369767 1.126591 1.336472 1.137063 1.532514 1.322951 1.422081 1.429595 1.483364 1.326540 1.094887 1.250525 1.404721 1.286648 1.392289 0.978933 1.889704 1.263790 1.190252 1.461546 1.500467 1.798622 1.444443 1.671743 1.567859 1.731557 1.490823 1.650124 1.520694 1.556230 1.243672 1.524069 1.565135 1.239405 1.685590 1.404301 1.669747 1.488528 1.768560 2.963933 1.685127 1.661146 1.537178 2.693107 2.044158 1.835012 2.295115 1.948029 2.573105 2.939267 2.559185 2.873061 2.499334 2.232005 2.384382 2.145674 2.227258 2.004220 2.009800 1.968822 1.970066 2.481563 2.199327 2.420144 2.425729 2.512923 2.557406 2.662814 2.859879 2.171474 2.795235 2.713046 2.811942 2.873536 2.944088 2.808670 2.873402 2.839847 2.996679 2.962928 3.028384 2.969915 2.635802 2.905318 3.004123 2.748236 2.777991 2.584997 2.572291 2.936796 2.741989 2.613213 2.648495 2.632223 2.554534 2.632020 2.722605 2.885948 3.271647 3.133563 3.856739 3.125780 5.110522 5.017799 5.186494 57.399975 57.399530 57.405431 57.409672 57.415356 57.410469 57.399907 57.385721 57.377985 57.372650 80.073831 80.075996 105.845442 105.846603 105.841163 7.215065254376D+02 PT2128.700S Fri Jan 5 12:59:37 2018 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 O O O N N 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 -0.146473 -0.118875 -0.173754 -0.416561 -0.426809 0.148901 -0.451129 -0.381592 -0.386905 -0.362875 0.136270 -0.114420 -0.360872 0.154158 -0.708424 0.251152 0.223000 0.251065 0.166754 0.207258 0.196925 0.191809 0.200976 0.315868 0.203076 0.197630 0.200434 0.354082 0.220747 0.213248 0.215335 0.00000 -10.06405 -10.04826 -10.01841 -9.99717 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164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 -18.80127 -18.78301 -18.76983 -14.07354 -14.06104 -10.06405 -10.04826 -10.01841 -9.99717 -9.92308 -9.91038 -9.89993 -9.89450 -9.89350 -9.88331 -1.01174 -0.99413 -0.98609 -0.92316 -0.85577 -0.75354 -0.72624 -0.69344 -0.64620 -0.62352 -0.60565 -0.59212 -0.54510 -0.53614 -0.51959 -0.49564 -0.48381 -0.46621 -0.44669 -0.43380 -0.40675 -0.40455 -0.39767 -0.39679 -0.38460 -0.38164 -0.37688 -0.36079 -0.35809 -0.35072 -0.34320 -0.32130 -0.31262 -0.29561 -0.29001 -0.28176 -0.28103 -0.27160 -0.26420 -0.26165 -0.24112 -0.22893 -0.11426 -0.07525 -0.01125 0.03179 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S 1.13255 0.85911 0.98062 0.84988 1.23310 1.08048 1.05595 0.41103 0.28116 0.29809 1.13258 0.85907 0.98571 0.85338 1.07323 1.06253 1.21732 0.30819 0.24603 0.40261 1.13254 0.85917 0.97839 0.84194 1.18869 1.04212 1.14741 0.38039 0.25655 0.39253 1.15910 0.83118 0.81341 0.75262 1.01454 0.99577 1.11727 0.22764 0.16733 0.36588 1.15917 0.83110 0.83175 0.71186 1.03372 1.01262 1.07459 0.25595 0.15485 0.33229 1.17439 0.81384 0.73416 0.56306 0.91303 0.78620 0.86609 0.03718 -0.09491 0.01668 1.17428 0.81417 0.72406 0.65717 0.82817 0.95051 0.88572 0.01726 0.22627 0.13876 1.17429 0.81419 0.72186 0.63093 0.85571 0.91470 0.88896 0.06124 0.16112 0.16450 1.17430 0.81422 0.72370 0.62556 0.85465 0.91820 0.88077 0.04161 0.20325 0.14216 1.17431 0.81424 0.72459 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-0.000087332 0.000080054 0.000133781 0.000063928 -0.000047252 0.000001118 0.000029773 -0.000013136 -0.000029426 -0.000002846 0.000005123 0.000016656 -0.000021748 -0.000004627 -0.000002515 -0.000096991 -0.000229849 -0.000126928 0.000087169 0.000032422 -0.000025022 0.000024849 -0.000000222 0.000012291 -0.000018626 0.000212471 0.000126859 -0.000041199 -0.000003828 -0.000023968 0.000008808 -0.000009570 -0.000016688 -0.000014733 0.000011279 0.000006436 0.000011551 0.000022777 -0.000012185 -0.000004300 0.000022340 0.000006430 -0.000011495 -0.000014583 0.000004880 0.000000259 0.000003183 -0.000010284 0.000000774 0.000011197 0.000001241 0.000006918 -0.000002958 0.000004456 0.000005581 -0.000019521 0.000015793 -0.000042546 0.000004841 0.000029944 -0.000006467 0.000003744 -0.000005923 0.000000706 -0.000010740 -0.000001195 -0.000022955 0.000021549 -0.000003536 0.000013953 -0.000007563 -0.000011511 0.000001916 0.000018989 -0.000001438 0.000003153 -0.000008976 0.000019132 196.11859999999996 AuxInfo=1/0/N:15,13,10,9,8,7,12,11,14,6,5,4,2,1,3/CRV:7.3,8.3,9.3,13.1,14.1,15.1/rA:31O1O1O1NNCCCCCC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s8;s9;s1s5s6;s2s6;s10;s3s4s5;s13;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s13;s13;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000229444 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H16N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.11859999999996 0 1 AuxInfo=1/0/N:15,13,10,9,8,7,12,11,14,6,5,4,2,1,3/CRV:7.3,8.3,9.3,13.1,14.1,15.1/rA:31O1O1O1NNCCCCCC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s8;s9;s1s5s6;s2s6;s10;s3s4s5;s13;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s13;s13;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26103.inp" -scrdir="/scratch/" chk=000229444-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 000229444 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 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000327 0.000075 0.060022 0.015975 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.147963e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 981.9030013583 182 424 182 57 57 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 31 31 31 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 0 196.11859999999996 AuxInfo=1/0/N:15,13,10,9,8,7,12,11,14,6,5,4,2,1,3/CRV:7.3,8.3,9.3,13.1,14.1,15.1/rA:31O1O1O1NNCCCCCC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s8;s9;s1s5s6;s2s6;s10;s3s4s5;s13;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s13;s13;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.644330 0.000000 4.718330 5.766942 0.000000 3.573195 3.591996 2.384910 0.000000 2.376017 4.457590 2.394754 2.240381 0.000000 2.523801 2.479650 3.620946 1.472805 2.368209 0.000000 3.096639 2.902659 4.694700 2.555566 3.514538 1.549165 0.000000 4.603102 3.293408 5.347847 3.122370 4.739430 2.597524 1.545051 0.000000 5.532070 4.429731 6.651285 4.561090 5.968787 3.961456 2.558958 1.545970 0.000000 6.991283 5.362878 7.596962 5.552828 7.248332 5.174631 3.946735 2.577861 1.545033 0.000000 1.249046 3.383482 3.564093 2.354845 1.396316 1.571960 2.564180 3.967374 5.119076 6.488548 0.000000 3.131251 1.245892 4.540019 2.466391 3.363922 1.554359 2.581624 3.193309 4.580893 5.593388 2.514662 0.000000 8.060201 6.643702 8.949505 6.969876 8.509585 6.510809 5.138721 3.961483 2.579861 1.545825 7.697374 6.978761 0.000000 3.575347 4.623007 1.250319 1.391743 1.433905 2.407602 3.564666 4.388646 5.726504 6.796865 2.369909 3.417759 8.151465 0.000000 9.477202 7.734664 10.006973 8.073587 9.792734 7.749113 6.483237 5.152593 3.958066 2.574770 9.039937 8.096569 1.543923 9.296413 0.000000 2.879248 2.652851 5.574087 3.457901 4.023927 2.146511 1.105571 2.184242 2.797736 4.238898 2.797706 2.735584 5.260709 4.375872 6.664209 0.000000 3.198614 3.960244 4.566383 2.840698 3.434121 2.172505 1.106989 2.184423 2.795908 4.240289 2.703369 3.517302 5.265073 3.540735 6.670679 1.783316 0.000000 4.915008 2.683039 5.779372 3.438379 5.160729 2.835193 2.184476 1.107009 2.174921 2.801949 4.314873 2.846329 4.241083 4.800292 5.262261 2.534283 3.099572 0.000000 5.116497 3.986493 4.818004 2.821667 4.721681 2.862014 2.192320 1.110806 2.172435 2.799757 4.261724 3.610412 4.242696 4.058230 5.265165 3.105817 2.541275 1.786795 0.000000 5.405377 4.267741 7.295769 5.118198 6.276828 4.225546 2.777283 2.176699 1.109295 2.179724 5.233312 4.666846 2.807876 6.259998 4.245784 2.557273 3.113967 2.522508 3.087362 0.000000 5.588838 5.185191 6.567364 4.731456 5.924802 4.246116 2.785984 2.183359 1.109956 2.181133 5.191274 5.168675 2.812065 5.716543 4.251261 3.123196 2.563835 3.092676 2.526414 1.777109 0.000000 7.342609 5.814174 7.236516 5.392147 7.239801 5.315081 4.247171 2.813081 2.182756 1.110385 6.675650 5.841996 2.179426 6.591206 2.801264 4.783836 4.441485 3.136007 2.576804 3.097091 2.537460 0.000000 7.198658 5.007791 7.898186 5.728974 7.525026 5.293038 4.236486 2.803078 2.180080 1.109940 6.702865 5.397295 2.179097 7.062229 2.799635 4.430466 4.775808 2.570129 3.124261 2.534663 3.096276 1.776962 0.000000 4.538992 3.947741 2.709844 1.018249 3.213310 2.211147 2.943373 2.986870 4.419281 5.159447 3.347068 2.941673 6.627117 2.109015 7.588341 3.939017 3.271432 3.239533 2.385657 5.134581 4.650041 4.838738 5.300805 0.000000 3.666278 2.075747 4.249176 2.591639 3.397131 2.244680 3.551779 4.081002 5.550124 6.456648 2.935157 1.119741 7.903595 3.300544 8.937829 3.823915 4.388463 3.690904 4.278567 5.727183 6.123337 6.582830 6.210176 3.010190 0.000000 8.101177 7.170648 8.890144 7.084840 8.481325 6.689748 5.256878 4.251805 2.807914 2.179191 7.747722 7.379555 1.109184 8.147099 2.182041 5.441761 5.147213 4.777743 4.435696 3.131175 2.583434 2.533264 3.093544 6.785406 8.318023 0.000000 7.968945 6.532668 9.434004 7.342146 8.723666 6.670163 5.246167 4.243261 2.803964 2.177834 7.769008 7.031115 1.109016 8.530198 2.181469 5.132137 5.435971 4.425512 4.772433 2.574932 3.131803 3.092920 2.532026 7.120025 8.024658 1.774824 0.000000 2.740148 5.335933 2.714061 3.212780 1.020592 3.361060 4.425453 5.709673 6.871718 8.188484 2.144245 4.278453 9.401994 2.154628 10.714519 4.850396 4.218360 6.164648 5.687069 7.147108 6.743057 8.175911 8.506673 4.144305 4.227947 9.311030 9.600319 0.000000 10.256863 8.651947 10.963104 9.051852 10.679845 8.673688 7.334853 6.092688 4.777143 3.538065 9.895592 9.057866 2.203550 10.243395 1.105422 7.439060 7.447481 6.250046 6.255182 4.932767 4.940242 3.818262 3.815060 8.606498 9.939461 2.530518 2.527833 11.574661 0.000000 9.777237 8.095726 9.778645 8.007921 9.827650 7.886070 6.710006 5.316486 4.284297 2.844164 9.215535 8.313785 2.198818 9.189918 1.106500 7.060297 6.837156 5.490978 5.194358 4.813322 4.476318 2.617575 3.165356 7.419047 9.074202 2.547852 3.108405 10.745235 1.786961 0.000000 9.663749 7.528555 10.274432 8.233531 10.034890 7.865234 6.697887 5.305594 4.278529 2.839573 9.229720 7.999716 2.197692 9.529116 1.106397 6.819617 7.055212 5.180997 5.482315 4.466572 4.813273 3.161786 2.610956 7.723686 8.799720 3.108104 2.547739 10.994577 1.786886 1.786091 0.000000 C10H16N2O3 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 0 196.11859999999996 AuxInfo=1/0/N:15,13,10,9,8,7,12,11,14,6,5,4,2,1,3/CRV:7.3,8.3,9.3,13.1,14.1,15.1/rA:31O1O1O1NNCCCCCC3C3CC3CHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s8;s9;s1s5s6;s2s6;s10;s3s4s5;s13;s7;s7;s8;s8;s9;s9;s10;s10;s4;s12;s13;s13;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0361280 0.2281765 0.2106236 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= 7503 NPrTT= 38038 LenC2= 6585 LenP2D= 21713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.31D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 176 176 176 176 176 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -724.493499051690 -724.076619512215 0.416879539475 -724.679293212598 -0.602673700384 -724.938083484852 -0.258790272254 -724.939621655697 -0.001538170844 -724.950019343116 -0.010397687419 -724.950528977487 -0.000509634371 -724.950591153079 -0.000062175593 -724.950603001684 -0.000011848605 -724.950606272530 -0.000003270846 -724.950668473990 -0.000062201460 -724.950668520403 -0.000000046413 -724.950668642402 -0.000000122000 -724.950668671425 -0.000000029022 -724.950668678539 -0.000000007115 -724.950668679120 -0.000000000580 -724.950668679128 -0.000000000008 -724.950668679137 -0.000000000008 -724.950668679 18 7.215066037498e+02 -3.655469242545e+03 1.227108968758e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854155. IVT= 120472 IEndB= 120472 NGot= 939524096 MDV= 800734094 LenX= 800734094 LenY= 800700529 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= 16653 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141742867. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 7.42D-15 1.04D-09 XBig12= 1.88D+02 7.26D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 7.42D-15 1.04D-09 XBig12= 6.74D+01 1.84D+00. 93 vectors produced by pass 2 Test12= 7.42D-15 1.04D-09 XBig12= 1.80D-01 6.90D-02. 92 vectors produced by pass 3 Test12= 7.42D-15 1.04D-09 XBig12= 9.54D-05 9.95D-04. 56 vectors produced by pass 4 Test12= 7.42D-15 1.04D-09 XBig12= 1.72D-08 1.71D-05. 8 vectors produced by pass 5 Test12= 7.42D-15 1.04D-09 XBig12= 2.24D-12 1.25D-07. 2 vectors produced by pass 6 Test12= 7.42D-15 1.04D-09 XBig12= 6.17D-16 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 437 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.882 14.944 128.723 -6.946 5.686 105.412 212.307 47.831 265.440 -16.741 21.598 185.005 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1494.800S Fri Jan 5 13:06:07 2018 -18.80127 -18.78303 -18.76984 -14.07354 -14.06104 -10.06405 -10.04827 -10.01841 -9.99717 -9.92307 -9.91038 -9.89993 -9.89450 -9.89349 -9.88330 -1.01175 -0.99413 -0.98610 -0.92316 -0.85577 -0.75354 -0.72624 -0.69344 -0.64620 -0.62352 -0.60565 -0.59213 -0.54510 -0.53614 -0.51959 -0.49564 -0.48382 -0.46620 -0.44669 -0.43380 -0.40676 -0.40455 -0.39767 -0.39679 -0.38460 -0.38164 -0.37688 -0.36079 -0.35809 -0.35072 -0.34320 -0.32131 -0.31263 -0.29561 -0.29001 -0.28176 -0.28103 -0.27160 -0.26420 -0.26165 -0.24113 -0.22893 -0.11425 -0.07525 -0.01126 0.03178 0.05206 0.07270 0.07516 0.08267 0.08938 0.09636 0.10287 0.11464 0.12010 0.12906 0.13575 0.14582 0.15000 0.15552 0.16076 0.16573 0.17533 0.17899 0.18375 0.18724 0.19439 0.20025 0.20644 0.21527 0.22281 0.22734 0.23213 0.24224 0.25207 0.25755 0.26182 0.27409 0.28590 0.28849 0.29737 0.30610 0.30929 0.32347 0.32670 0.34037 0.34345 0.35247 0.35739 0.36985 0.38448 0.40483 0.40927 0.42442 0.43826 0.45044 0.46779 0.47512 0.48366 0.48460 0.49235 0.50143 0.51689 0.52702 0.53206 0.55319 0.56366 0.58665 0.63146 0.66304 0.67497 0.70137 0.71950 0.76339 0.76906 0.77354 0.78112 0.80792 0.81589 0.82416 0.83944 0.85401 0.87181 0.89254 0.89514 0.92665 0.94013 0.95952 0.97890 0.99178 0.99904 1.01499 1.06002 1.06719 1.08157 1.08381 1.09241 1.11837 1.15512 1.16271 1.16560 1.18392 1.19317 1.25723 1.28520 1.32596 1.40087 1.45421 1.51450 1.61972 1.63416 1.72703 22.33077 22.39503 22.48784 22.50654 22.55565 22.58888 22.62348 22.65070 22.67029 22.67734 31.41821 31.48963 41.48756 41.50971 41.53265 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 O O O N N 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 -0.181944 -0.140721 -0.219689 -0.444664 -0.397873 0.190228 -0.416307 -0.387548 -0.378372 -0.355784 0.141026 -0.108824 -0.357795 0.173179 -0.695067 0.253670 0.217663 0.228253 0.176323 0.204791 0.194865 0.187431 0.194213 0.336734 0.193285 0.196147 0.199007 0.358810 0.218075 0.209551 0.211338 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 O O O N N C C C C C C C C C C -0.181944 -0.140721 -0.219689 -0.107930 -0.039062 0.190228 0.055027 0.017028 0.021284 0.025859 0.141026 0.084461 0.037358 0.173179 -0.056103 0.00000 -6.92244938e-01 6.29693233e-01 1.30451383e-01 1.53882355e+02 1.49441656e+01 1.28722509e+02 -6.94563912e+00 5.68618901e+00 1.05411668e+02 -14.2430 -5.3390 -1.2161 0.0003 0.0006 0.0007 24.6948 28.6072 53.9636 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.5008 28.3037 53.9527 68.1094 80.2237 93.5390 106.6470 134.9446 141.9689 157.1554 187.8183 234.1744 237.1159 250.2826 278.7943 359.1542 404.6443 417.0769 433.9694 474.4064 492.6112 596.2588 605.8520 641.8759 681.5485 688.4422 721.6728 727.7462 736.4121 774.1404 788.4588 869.0633 888.2297 899.2653 950.5439 974.9489 997.5921 1011.3372 1023.1674 1064.2801 1064.9264 1079.9166 1119.0364 1143.4046 1160.5445 1179.2833 1204.7616 1232.9616 1256.8255 1283.3565 1285.2187 1292.8476 1301.5885 1303.8000 1315.4085 1330.6524 1349.4367 1352.3545 1355.9792 1372.0922 1388.8611 1448.5389 1461.5134 1463.5621 1471.5801 1477.8050 1480.4299 1487.6470 1637.2298 1691.5142 1727.8399 2888.7649 2952.6317 2954.7315 2961.4392 2969.4170 2972.4533 2991.5225 2998.9433 3008.7212 3025.6850 3041.5882 3068.8383 3070.2172 3072.4642 3585.6480 3606.7572 1.8048 3.7441 4.7056 5.4850 5.2960 3.6707 1.7558 3.7395 2.4772 7.7774 4.2988 1.3116 2.3026 2.9375 3.2936 7.6303 4.7856 3.1448 5.6996 3.4191 1.2183 4.1335 9.1819 1.2669 4.0720 4.2334 1.0749 6.2539 1.1945 2.2837 1.6978 1.5137 1.9368 2.2223 2.2166 1.8853 2.2313 3.4776 2.2586 3.0279 2.4788 2.2159 2.7572 3.7119 2.8799 3.2808 1.6181 1.3200 1.3059 1.3761 1.0838 1.1740 3.5873 1.1150 1.7088 1.4711 1.4947 1.5679 1.5011 1.3854 1.2161 1.0805 1.0692 1.0747 1.0771 1.0447 1.0771 1.0862 9.4953 8.6413 9.8014 1.0872 1.0593 1.0611 1.0611 1.0597 1.0363 1.0966 1.0637 1.0970 1.1001 1.1026 1.1012 1.1022 1.0993 1.0803 1.0800 0.0006 0.0018 0.0081 0.0150 0.0201 0.0189 0.0118 0.0401 0.0294 0.1132 0.0893 0.0424 0.0763 0.1084 0.1508 0.5799 0.4617 0.3223 0.6324 0.4534 0.1742 0.8658 1.9857 0.3075 1.1144 1.1822 0.3298 1.9515 0.3817 0.8063 0.6219 0.6736 0.9003 1.0588 1.1800 1.0558 1.3083 2.0957 1.3931 2.0207 1.6563 1.5226 2.0343 2.8592 2.2853 2.6882 1.3838 1.1823 1.2154 1.3353 1.0548 1.1562 3.5807 1.1167 1.7421 1.5346 1.6037 1.6895 1.6262 1.5367 1.3821 1.3358 1.3455 1.3563 1.3743 1.3442 1.3909 1.4163 14.9961 14.5674 17.2403 5.3453 5.4411 5.4583 5.4831 5.5050 5.3947 5.7823 5.6365 5.8509 5.9335 6.0098 6.1101 6.1212 6.1142 8.1831 8.2777 0.0011 0.1554 0.2106 0.9636 5.7650 1.3687 0.0639 1.0961 0.1522 3.3184 0.3459 1.0414 3.1427 4.3752 7.6367 9.5540 3.3726 0.2828 6.0977 27.7823 73.6549 12.3043 4.3891 163.2025 15.1387 9.1236 17.7828 56.7322 7.8648 9.6841 17.3394 17.7473 5.0821 18.3686 24.2724 11.6549 5.3584 2.9124 12.2670 2.3684 6.4789 0.6283 18.1047 30.2486 5.4056 64.7220 13.0116 4.9384 2.9069 20.1533 6.0905 5.3173 219.8338 7.6805 8.6163 7.5873 5.5605 3.0166 0.4713 13.0102 10.9716 5.0662 0.1358 0.8430 1.6359 11.9267 5.2107 20.9647 113.8452 639.6546 355.4462 85.1696 1.0688 9.0798 15.8420 109.0214 36.2897 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