Gaussian 09 GINC-KIMIK2019 CBGUSER 000126220 EM64L-G09RevD.01 1-Jul-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 256.13079999999985 0 1 AuxInfo=1/0/N:14,19,16,13,17,12,11,15,18,10,7,9,8,6,4,3,2,5,1/CRV:2.3,3.3,5.3,8.3,12.2,13.2/rA:33OOOOONNN2N2CCCCCC3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;;;;s1s6;s2s10;s3s11;s1s12;s4s13;s6s7;s6s8;s8s15;s5s9s17;s7s9;s10;s11;s12;s13;s14;s14;s16;s2;s3;s18;s7;s4;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23086.inp" -scrdir="/scratch/" chk=000126220.chk nprocshared=4 mem=7GB #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 000126220 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 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 19 10 13 11 27 12 28 14 31 18 33 10 15 16 15 19 30 16 17 18 19 11 20 12 21 13 22 14 23 24 25 17 26 18 29 32 1.4405 1.4464 1.413 0.9723 1.4275 0.9725 1.4169 0.9726 1.4303 0.9727 1.4611 1.3535 1.3777 1.3369 1.3837 1.015 1.3225 1.3664 1.5054 1.2968 1.5212 1.0967 1.516 1.0962 1.5254 1.0937 1.5223 1.0959 1.0945 1.0939 1.3659 1.0815 1.4917 1.0967 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 12 14 18 10 10 15 15 15 19 16 18 1 1 1 6 6 11 2 2 2 10 10 12 3 3 3 11 11 13 1 1 1 12 12 14 4 4 4 13 13 24 6 6 7 6 6 8 8 8 15 5 5 5 9 9 17 7 7 9 1 2 3 4 5 6 6 6 7 7 7 8 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 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 13 27 28 31 33 15 16 16 19 30 30 17 19 6 11 20 11 20 20 10 12 21 12 21 21 11 13 22 13 22 22 12 14 23 14 23 23 13 24 25 24 25 25 7 17 17 8 26 26 15 18 18 9 17 29 17 29 29 9 32 32 108.8071 108.0192 107.3362 107.5432 107.5946 128.1554 126.3744 105.47 115.8663 123.4496 120.6841 104.2304 118.3808 109.7204 106.1583 107.5804 114.0487 106.8497 112.3181 111.8953 113.0601 108.6719 101.4751 111.2913 110.3476 109.4647 108.8077 107.8419 102.3088 113.4171 114.8166 106.4266 108.3796 106.5782 112.9419 112.3261 109.8554 108.6718 107.6706 108.3663 112.1108 111.1094 108.7852 129.5477 107.084 123.3678 112.5444 122.3676 125.0875 110.6705 127.7155 121.6131 114.1608 110.2908 106.2534 112.1013 105.7946 107.7696 128.6676 111.7491 119.5833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 13 13 13 10 10 10 27 27 27 28 28 28 31 31 31 33 33 33 15 15 15 16 16 16 10 10 16 16 10 10 15 15 19 19 30 30 15 15 30 30 17 17 16 16 19 19 19 18 18 1 1 1 6 6 6 20 20 20 2 2 2 10 10 10 21 21 21 3 3 3 11 11 11 22 22 22 1 1 1 12 12 12 23 23 23 6 6 7 7 8 8 8 15 15 15 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 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 15 15 15 15 17 17 17 17 17 17 10 10 10 13 13 13 11 11 11 12 12 12 14 14 14 18 18 18 10 10 10 10 10 10 15 15 15 15 16 16 16 16 15 15 15 15 19 19 19 19 16 16 17 17 18 18 18 19 19 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 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 6 11 20 12 14 23 10 12 21 11 13 22 13 24 25 9 17 29 1 11 20 1 11 20 7 17 7 17 8 26 8 26 6 17 6 17 9 32 9 32 6 26 15 18 5 17 29 7 32 2 12 21 2 12 21 2 12 21 3 13 22 3 13 22 3 13 22 1 14 23 1 14 23 1 14 23 4 24 25 4 24 25 4 24 25 8 18 8 18 5 9 29 5 9 29 -140.6014 -16.9207 103.5127 -7.479 114.2692 -127.5444 -59.7862 54.0501 176.9226 -177.0779 -66.0252 59.1034 -58.9581 62.6861 -179.8058 172.9918 -59.7426 56.7906 -146.9164 94.157 -30.5687 32.8854 -86.0412 149.2331 0.2238 179.9856 -179.6106 0.1512 -179.8429 0.4034 -0.0046 -179.7583 179.4725 -0.2549 -0.4497 179.8229 0.2388 -179.6814 -179.8367 0.2432 -0.1419 179.6038 0.2386 179.9057 125.7678 -0.559 -117.7647 0.2003 -179.885 155.0471 34.227 -83.1542 -84.0226 155.1572 37.776 37.7331 -83.0871 159.5318 -42.1404 -157.4239 78.337 77.8586 -37.4249 -161.664 -164.0774 80.6391 -43.6 -87.1213 154.0785 29.1514 28.6397 -90.1605 144.9124 151.9419 33.1417 -91.7854 61.8711 -57.0194 -178.9864 179.531 60.6405 -61.3265 -54.2103 -173.1008 64.9322 -0.2489 -179.9397 179.5312 -0.1597 52.5196 -179.0819 -63.0651 -127.8461 0.5524 116.5693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 9033 LenP2D= 29724. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.44D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.00324 0.00500 0.00581 0.00889 0.00979 0.01256 0.01299 0.01404 0.01523 0.01661 0.01749 0.02111 0.02219 0.02319 0.02663 0.03255 0.03624 0.03992 0.04246 0.05012 0.05059 0.05156 0.05445 0.05802 0.05885 0.06111 0.06258 0.06708 0.06909 0.07604 0.07917 0.08038 0.08675 0.09627 0.11133 0.11589 0.13868 0.15024 0.15872 0.15939 0.15994 0.16075 0.16352 0.16580 0.17227 0.17445 0.17749 0.18282 0.20393 0.20598 0.20899 0.22243 0.22482 0.24415 0.24894 0.25746 0.26420 0.28952 0.30329 0.30538 0.31840 0.32764 0.33170 0.33486 0.33995 0.34138 0.34166 0.34229 0.34358 0.34402 0.34511 0.35585 0.35871 0.38082 0.39362 0.41354 0.42100 0.43171 0.43806 0.45068 0.46299 0.46792 0.49578 0.52042 0.52814 0.52875 0.53002 0.53367 0.56078 0.59528 0.64061 0.67556 RFO step: Lambda=-1.68961040D-07. 1 2 3 0.00145433 0.00000128 0.00000000 0.00000115 0.00000045 0.00000045 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 D94 D95 2.77425 2.83972 2.74543 1.88597 2.78426 1.86548 2.75455 1.87552 2.83021 1.87790 2.77226 2.64662 2.67769 2.63114 2.66119 1.94737 2.53830 2.65634 2.80667 2.47537 2.95020 2.09613 2.92762 2.08297 2.90962 2.09150 2.90990 2.08821 2.10116 2.08667 2.63555 2.05030 2.83591 2.09297 2.07255 1.90945 1.86019 1.94524 1.88241 1.86317 2.20949 2.22378 1.84453 2.00436 2.13181 2.14385 1.84353 2.10210 1.89754 1.85124 1.89931 1.96986 1.92554 1.91771 1.97642 1.96351 1.87231 1.79095 1.92131 1.94005 1.80404 1.97937 1.93256 1.81230 1.96164 1.96483 1.85368 1.88222 1.85598 1.98678 1.96368 1.91401 1.93001 1.94211 1.83767 1.92477 1.92547 1.90194 2.27179 1.86640 2.14359 1.94944 2.12322 2.21046 1.92058 2.25572 2.10514 1.83302 1.93400 1.88431 1.95316 1.88988 1.96350 2.21916 1.99421 2.06940 -2.38743 -0.26444 1.79791 -0.11609 2.01998 -2.21129 -1.48483 0.53615 2.67494 2.99669 -1.33591 0.89237 -0.97848 1.16698 -3.05820 2.98851 -1.18253 0.97493 2.85866 0.80979 -1.34300 -0.41046 -2.45933 1.67106 -0.02648 3.05834 -3.06295 0.02187 -3.05782 0.09428 -0.02249 3.12961 3.01453 -0.06242 -0.04377 -3.12073 0.07294 -3.03700 3.13060 0.02067 0.01334 -3.13940 0.00108 -3.07627 1.82612 -0.27338 -2.44734 0.11022 -3.06423 2.65483 0.53379 -1.53266 -1.55239 2.60976 0.54331 0.60473 -1.51631 2.70043 -0.65251 -2.72291 1.43190 1.47732 -0.59308 -2.72146 -2.75267 1.46011 -0.66826 -1.49666 2.71820 0.52707 0.44887 -1.61945 2.47260 2.57513 0.50680 -1.68433 1.00224 -1.15327 3.02803 3.05416 0.89865 -1.20324 -1.01181 3.11587 1.01398 -0.01484 3.06895 3.07513 -0.12427 1.31251 -2.93116 -0.79875 -1.75895 0.28057 2.41298 0.00002 0.00004 -0.00003 0.00006 -0.00001 -0.00002 0.00003 0.00000 -0.00005 -0.00002 -0.00005 -0.00001 0.00001 0.00004 0.00006 -0.00002 -0.00001 0.00009 -0.00001 -0.00008 0.00004 -0.00002 -0.00002 0.00000 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00010 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00005 -0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00004 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00004 0.00002 0.00000 0.00002 0.00000 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-0.00004 0.00009 0.00001 -0.00030 0.00026 0.00017 -0.00002 -0.00001 -0.00016 0.00012 -0.00008 0.00002 -0.00016 0.00012 -0.00126 -0.00160 -0.00151 0.00157 0.00128 0.00142 -0.00030 -0.00049 -0.00030 0.00091 0.00098 0.00110 -0.00041 -0.00042 -0.00050 -0.00307 -0.00317 -0.00329 0.00003 0.00044 0.00022 -0.00115 -0.00073 -0.00095 -0.00119 -0.00117 -0.00020 -0.00018 0.00117 0.00097 0.00021 0.00001 0.00103 0.00101 0.00017 0.00014 -0.00095 -0.00033 -0.00010 0.00052 -0.00016 0.00006 0.00004 0.00051 0.00058 0.00058 0.00071 0.00016 -0.00048 0.00077 0.00098 0.00114 0.00048 0.00069 0.00085 0.00073 0.00094 0.00109 0.00016 -0.00006 -0.00014 0.00014 -0.00008 -0.00016 -0.00023 -0.00045 -0.00053 -0.00069 -0.00040 -0.00044 -0.00085 -0.00056 -0.00061 -0.00076 -0.00047 -0.00051 -0.00070 -0.00065 -0.00070 -0.00085 -0.00080 -0.00085 -0.00085 -0.00081 -0.00085 0.00009 -0.00036 0.00011 -0.00034 -0.00111 -0.00101 -0.00103 -0.00058 -0.00048 -0.00050 2.77427 2.83975 2.74542 1.88615 2.78414 1.86543 2.75461 1.87553 2.83003 1.87787 2.77215 2.64671 2.67774 2.63133 2.66135 1.94726 2.53831 2.65652 2.80656 2.47524 2.95042 2.09605 2.92766 2.08297 2.90957 2.09150 2.90996 2.08820 2.10114 2.08666 2.63533 2.05033 2.83589 2.09299 2.07258 1.90946 1.85996 1.94539 1.88230 1.86335 2.20973 2.22343 1.84454 2.00423 2.13178 2.14407 1.84352 2.10232 1.89750 1.85100 1.89940 1.96971 1.92572 1.91786 1.97654 1.96336 1.87268 1.79081 1.92104 1.94008 1.80375 1.97964 1.93245 1.81240 1.96167 1.96483 1.85375 1.88203 1.85614 1.98659 1.96371 1.91413 1.93000 1.94208 1.83762 1.92478 1.92558 1.90191 2.27178 1.86643 2.14357 1.94940 2.12318 2.21055 1.92060 2.25542 2.10540 1.83319 1.93398 1.88430 1.95301 1.89000 1.96341 2.21918 1.99405 2.06952 -2.38869 -0.26604 1.79640 -0.11452 2.02126 -2.20988 -1.48513 0.53566 2.67464 2.99760 -1.33493 0.89347 -0.97889 1.16655 -3.05871 2.98544 -1.18569 0.97164 2.85869 0.81023 -1.34278 -0.41160 -2.46006 1.67011 -0.02767 3.05717 -3.06315 0.02169 -3.05665 0.09525 -0.02227 3.12962 3.01557 -0.06142 -0.04360 -3.12059 0.07198 -3.03733 3.13050 0.02119 0.01319 -3.13934 0.00111 -3.07576 1.82670 -0.27280 -2.44664 0.11039 -3.06472 2.65561 0.53477 -1.53152 -1.55190 2.61045 0.54415 0.60546 -1.51537 2.70152 -0.65236 -2.72297 1.43176 1.47746 -0.59316 -2.72161 -2.75290 1.45967 -0.66878 -1.49735 2.71780 0.52663 0.44802 -1.62002 2.47200 2.57437 0.50633 -1.68484 1.00154 -1.15392 3.02733 3.05331 0.89784 -1.20409 -1.01266 3.11506 1.01313 -0.01475 3.06859 3.07524 -0.12461 1.31139 -2.93217 -0.79978 -1.75953 0.28009 2.41248 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000020 0.008952 0.001454 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.161840e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 19 10 13 11 27 12 28 14 31 18 33 10 15 16 15 19 30 16 17 18 19 11 20 12 21 13 22 14 23 24 25 17 26 18 29 32 1.4681 1.5027 1.4528 0.998 1.4734 0.9872 1.4576 0.9925 1.4977 0.9937 1.467 1.4005 1.417 1.3923 1.4082 1.0305 1.3432 1.4057 1.4852 1.3099 1.5612 1.1092 1.5492 1.1023 1.5397 1.1068 1.5399 1.105 1.1119 1.1042 1.3947 1.085 1.5007 1.1076 1.0967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 10 11 12 14 18 10 10 15 15 15 19 16 18 1 1 1 6 6 11 2 2 2 10 10 12 3 3 3 11 11 13 1 1 1 12 12 14 4 4 4 13 13 24 6 6 7 6 6 8 8 8 15 5 5 5 9 9 17 7 7 9 1 2 3 4 5 6 6 6 7 7 7 8 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 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 13 27 28 31 33 15 16 16 19 30 30 17 19 6 11 20 11 20 20 10 12 21 12 21 21 11 13 22 13 22 22 12 14 23 14 23 23 13 24 25 24 25 25 7 17 17 8 26 26 15 18 18 9 17 29 17 29 29 9 32 32 109.4032 106.5812 111.4541 107.8539 106.7519 126.5944 127.4132 105.684 114.8412 122.1434 122.8336 105.6264 120.4417 108.7212 106.0684 108.8225 112.8645 110.3251 109.8769 113.2406 112.5009 107.2757 102.6138 110.083 111.1567 103.3637 113.4094 110.7274 103.8374 112.3938 112.5763 106.2081 107.8431 106.3398 113.834 112.5105 109.6645 110.5812 111.275 105.2909 110.2811 110.3216 108.9731 130.1641 106.9367 122.8189 111.6949 121.6518 126.6502 110.0412 129.243 120.6158 105.0242 110.8099 107.9629 111.9079 108.282 112.5 127.1482 114.2599 118.5681 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 13 13 13 10 10 10 27 27 27 28 28 28 31 31 31 33 33 33 15 15 15 16 16 16 10 10 16 16 10 10 15 15 19 19 30 30 15 15 30 30 17 17 16 16 19 19 19 18 18 1 1 1 6 6 6 20 20 20 2 2 2 10 10 10 21 21 21 3 3 3 11 11 11 22 22 22 1 1 1 12 12 12 23 23 23 6 6 7 7 8 8 8 15 15 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 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 15 15 15 15 17 17 17 17 17 10 10 10 13 13 13 11 11 11 12 12 12 14 14 14 18 18 18 10 10 10 10 10 10 15 15 15 15 16 16 16 16 15 15 15 15 19 19 19 19 16 16 17 17 18 18 18 19 19 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 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 6 11 20 12 14 23 10 12 21 11 13 22 13 24 25 9 17 29 1 11 20 1 11 20 7 17 7 17 8 26 8 26 6 17 6 17 9 32 9 32 6 26 15 18 5 17 29 7 32 2 12 21 2 12 21 2 12 21 3 13 22 3 13 22 3 13 22 1 14 23 1 14 23 1 14 23 4 24 25 4 24 25 4 24 25 8 18 8 18 5 9 29 5 9 -136.7895 -15.1514 103.0126 -6.6514 115.7364 -126.6978 -85.0747 30.7191 153.2627 171.6978 -76.542 51.1291 -56.0628 66.8628 -175.2222 171.2291 -67.7539 55.8594 163.7893 46.3973 -76.9484 -23.5174 -140.9094 95.7449 -1.5171 175.2301 -175.4944 1.2528 -175.2002 5.4018 -1.2884 179.3136 172.7201 -3.5765 -2.508 -178.8046 4.1789 -174.0072 179.3701 1.1841 0.7644 -179.8744 0.0617 -176.2574 104.6292 -15.6633 -140.2225 6.3154 -175.5676 152.1106 30.584 -87.8149 -88.9453 149.5281 31.1292 34.6486 -86.8781 154.7231 -37.3863 -156.0115 82.0417 84.644 -33.9812 -155.928 -157.7164 83.6584 -38.2883 -85.7524 155.7413 30.1989 25.7185 -92.7877 141.6698 147.5439 29.0376 -96.5048 57.4242 -66.0774 173.4935 174.9902 51.4887 -68.9404 -57.9725 178.526 58.0969 -0.8503 175.8377 176.1921 -7.12 75.2011 -167.943 -45.7652 -100.7803 16.0757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.13079999999985 AuxInfo=1/0/N:14,19,16,13,17,12,11,15,18,10,7,9,8,6,4,3,2,5,1/CRV:2.3,3.3,5.3,8.3,12.2,13.2/rA:33OOOOONNN2N2CCCCCC3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;;;;s1s6;s2s10;s3s11;s1s12;s4s13;s6s7;s6s8;s8s15;s5s9s17;s7s9;s10;s11;s12;s13;s14;s14;s16;s2;s3;s18;s7;s4;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.594475 0.000000 3.049134 2.717495 0.000000 2.804104 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1.01137 1.14634 0.04010 0.07550 0.39322 1.15898 0.83124 0.82525 0.67174 0.99550 1.00258 1.18728 0.09415 0.12287 0.44363 1.15973 0.83033 0.88503 0.74516 0.94992 1.10217 0.88862 -0.05466 0.25417 0.28172 1.15983 0.83030 0.89404 0.72598 1.11186 0.90198 0.88602 0.25787 -0.05770 0.26195 1.17441 0.81402 0.75406 0.55908 0.77652 0.85464 0.92512 -0.00976 0.14858 0.11036 1.17431 0.81399 0.74577 0.52531 0.86932 0.80875 0.92759 0.02635 0.11606 0.17246 1.17432 0.81404 0.74350 0.55500 0.93516 0.78384 0.88106 0.18455 0.02922 0.09291 1.17438 0.81394 0.74970 0.52679 0.77446 0.91186 0.89773 0.03782 0.07199 0.16778 1.17432 0.81420 0.74612 0.58878 0.97522 0.79401 0.86010 0.25095 0.07000 0.08330 1.17405 0.81411 0.76178 0.12021 0.86708 0.90568 0.91364 -0.03406 0.00492 0.18709 1.17426 0.81423 0.77009 0.41941 0.93275 0.82121 0.86879 0.13950 0.12035 0.22335 1.17414 0.81403 0.75275 0.33445 0.92987 0.85006 0.88624 -0.08541 0.14877 0.25719 1.17435 0.81410 0.74140 0.59543 0.88413 0.85063 0.82901 0.12875 0.14353 0.09306 1.17438 0.81429 0.77694 0.39629 0.82493 0.96033 0.80425 0.17845 0.14078 0.20505 0.52103 0.23811 0.51635 0.17369 0.52082 0.21946 0.51773 0.21274 0.52115 0.27694 0.51897 0.25054 0.51614 0.22057 0.48984 0.15421 0.49116 0.14243 0.52354 0.26180 0.49438 0.19905 0.49184 0.14756 0.51437 0.26212 0.49221 0.14808 8.7775 3.8264 -1.7887 9.7409 -129.0485 -110.2671 -114.8592 11.4904 10.3030 -8.4868 -10.9903 7.7912 3.1991 11.4904 10.3030 -8.4868 217.5756 39.2459 -4.9902 -49.0318 47.2480 -11.0936 8.2033 -8.0560 -17.1598 -7.4715 -5943.6340 -1408.8025 -394.9530 524.2069 132.0663 50.0957 -35.1093 -1.7282 -3.9014 -1163.4415 -975.3869 -305.6564 -56.4763 -17.3631 -1.0146 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.13079999999985 AuxInfo=1/0/N:14,19,16,13,17,12,11,15,18,10,7,9,8,6,4,3,2,5,1/CRV:2.3,3.3,5.3,8.3,12.2,13.2/rA:33OOOOONNN2N2CCCCCC3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;;;;s1s6;s2s10;s3s11;s1s12;s4s13;s6s7;s6s8;s8s15;s5s9s17;s7s9;s10;s11;s12;s13;s14;s14;s16;s2;s3;s18;s7;s4;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.681942 0.000000 3.177412 2.603965 0.000000 2.849576 5.879185 4.963254 0.000000 6.626043 6.306505 8.369717 7.888497 0.000000 2.385342 3.294985 4.418092 4.639228 4.442195 0.000000 4.550371 2.835395 5.165837 6.775863 3.761085 2.532890 0.000000 4.172780 5.434122 6.682861 5.705546 3.302231 2.284552 3.621992 0.000000 6.520454 5.249022 7.587225 8.498734 2.366896 4.175286 2.434527 3.832207 0.000000 1.468068 2.517520 2.990685 4.142575 5.782592 1.467014 3.175294 3.698735 5.293318 0.000000 2.420997 1.452817 2.371936 4.443076 6.046403 2.523724 3.153955 4.733131 5.499876 1.561176 0.000000 2.433209 2.496700 1.473366 3.850658 7.455534 3.705948 4.699421 5.884336 7.044444 2.427703 1.549231 0.000000 1.502716 3.717706 2.518747 2.464542 7.547436 3.571348 5.312308 5.474054 7.469207 2.424699 2.431422 1.539706 0.000000 2.459137 4.689595 3.851291 1.457647 7.515278 4.176186 5.945291 5.687811 7.884720 3.448373 3.296407 2.580304 1.539854 0.000000 3.726984 3.372895 5.200333 5.862369 3.399042 1.400533 1.392337 2.294497 2.794085 2.561896 3.092281 4.549919 4.748908 5.275968 0.000000 2.857469 4.703898 5.547405 4.577455 4.344649 1.416972 3.616411 1.343209 4.599926 2.585698 3.802693 4.763493 4.215492 4.551938 2.245497 0.000000 4.570681 4.764613 6.501574 6.391458 2.468222 2.246028 2.447167 1.405677 2.474115 3.672750 4.385596 5.771071 5.733848 6.059206 1.394672 2.190278 0.000000 6.027676 5.650440 7.701113 7.759214 1.497682 3.674744 2.920094 2.626214 1.485227 5.034553 5.520368 6.992515 7.111606 7.371456 2.515755 3.661396 1.500697 0.000000 5.900533 4.069208 6.513730 8.037448 3.260363 3.718660 1.408244 4.128940 1.309907 4.550584 4.531502 6.076151 6.702424 7.250151 2.359914 4.527356 2.742948 2.427588 0.000000 2.106270 2.624330 2.894634 4.943842 6.382921 2.124369 3.425399 4.200175 5.538754 1.109223 2.201181 2.895700 3.031133 4.307384 3.006530 3.153473 4.119283 5.422248 4.737774 0.000000 2.907615 2.068036 3.327413 4.394584 5.399249 2.608006 3.031686 4.521087 5.168716 2.198645 1.102259 2.201760 2.883216 3.229637 2.945068 3.767166 4.107153 5.125956 4.295800 3.079036 0.000000 3.361405 2.975477 2.133080 4.107023 7.844655 4.522757 5.251997 6.614919 7.552146 3.399928 2.220705 1.106775 2.214521 2.683860 5.227477 5.568659 6.432990 7.555716 6.558242 3.956508 2.462383 0.000000 2.100854 4.460035 2.641473 2.704670 8.553322 4.406062 6.222729 6.257306 8.404619 3.176911 3.340426 2.212371 1.105033 2.176570 5.651951 4.941031 6.618475 8.038760 7.625251 3.493240 3.937337 2.832648 0.000000 2.759637 4.420953 4.220866 2.130065 6.635979 3.813203 5.343818 5.196287 7.147756 3.376498 3.041823 2.780562 2.189610 1.111887 4.711278 4.229656 5.439481 6.640443 6.562710 4.392859 2.616238 2.759509 3.101158 0.000000 3.426971 5.210909 4.075128 2.047676 8.423355 5.199732 6.775978 6.769281 8.782902 4.360107 3.941499 2.913308 2.184367 1.104218 6.237425 5.649043 7.080041 8.346858 8.079213 5.145507 3.872565 2.649666 2.506804 1.803868 0.000000 2.606084 5.285381 5.637103 3.972623 5.293342 2.190543 4.614706 2.172842 5.679629 2.889398 4.213836 4.857765 3.984725 4.250856 3.279417 1.084974 3.249852 4.690001 5.594896 3.420736 4.273085 5.688022 4.542687 4.140249 5.349351 0.000000 3.873146 0.998012 1.994503 6.119664 7.246609 3.924179 3.680673 6.139831 6.082715 2.876937 1.983494 2.457825 3.759521 4.932429 4.172658 5.296720 5.563682 6.504111 4.884762 2.686762 2.843419 2.989777 4.282832 4.872836 5.351731 5.756154 0.000000 3.796086 3.518149 0.987167 5.153537 9.298217 5.320056 6.143234 7.557834 8.567205 3.873528 3.265542 2.051648 2.867057 4.083832 6.162539 6.373242 7.445247 8.666062 7.486549 3.776633 4.128516 2.382782 2.675150 4.618583 4.071726 6.354857 2.848090 0.000000 6.710922 6.561687 8.528131 8.466822 2.119633 4.383807 3.825712 2.931788 2.112960 5.775591 6.438731 7.888010 7.910561 8.207339 3.355971 4.127370 2.179650 1.107551 3.230876 6.050570 6.128211 8.521602 8.776762 7.534688 9.223025 5.068456 7.357682 9.495063 0.000000 4.414431 1.926132 4.405740 6.716174 4.721999 2.851102 1.030504 4.420291 3.354774 2.990123 2.613525 4.096943 4.956950 5.727583 2.127744 4.150825 3.383948 3.949804 2.149133 3.132948 2.684218 4.609652 5.822529 5.210718 6.454210 5.037790 2.748253 5.367419 4.846173 0.000000 2.414749 5.755098 5.084101 0.992480 7.283193 4.002376 6.312765 4.866346 7.903884 3.706443 4.321773 4.019206 2.599022 1.999208 5.267001 3.737570 5.673460 7.073952 7.536309 4.491225 4.302750 4.484266 2.927861 2.426024 2.871884 3.037956 6.052316 5.418331 7.704670 6.366523 0.000000 6.639579 4.230829 6.780207 8.831089 4.131739 4.611495 2.110733 5.216026 2.071888 5.229061 4.990308 6.487070 7.310013 7.925545 3.328867 5.544989 3.836967 3.423268 1.096748 5.311452 4.810023 6.890527 8.209777 7.249065 8.673784 6.594171 4.965303 7.725357 4.131425 2.421400 8.397499 0.000000 6.696609 6.893234 8.760610 7.723745 0.993743 4.636117 4.459972 3.090770 3.219670 6.036770 6.452695 7.777046 7.675487 7.529802 3.822883 4.235795 2.689291 2.022010 4.127236 6.685685 5.800584 8.190924 8.650640 6.675035 8.467142 5.060580 7.816313 9.665498 2.325657 5.426772 7.068542 5.061130 0.000000 0.6726362 0.2363198 0.1930196 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= 212 212 212 212 212 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 9059 LenP2D= 29693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.63D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 212 212 212 213 213 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -982.971693344754 -982.870561493558 0.101131851196 -983.212191766346 -0.341630272788 -983.220916800117 -0.008725033771 -983.279435434290 -0.058518634173 -983.283462502471 -0.004027068181 -983.283901646357 -0.000439143886 -983.283948144504 -0.000046498147 -983.283953894274 -0.000005749771 -983.284011908141 -0.000058013866 -983.284012320619 -0.000000412479 -983.284012329097 -0.000000008478 -983.284012434435 -0.000000105338 -983.284012449227 -0.000000014792 -983.284012450603 -0.000000001376 -983.284012450715 -0.000000000112 -983.284012450702 0.000000000014 -983.284012451 17 9.806528549366e+02 -5.397563005615e+03 1.885600209566e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.45334321e+00 1.50542653e+00 -7.03737139e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 8 8 7 7 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 -0.015271939 -0.014859551 -0.015454502 -0.019101815 0.006575649 0.021792767 -0.016733970 0.026083269 -0.009126890 0.021624794 -0.023330181 -0.009411595 -0.020098515 0.022963865 0.023489029 0.035585171 0.002155898 -0.003387137 0.001054623 0.039383405 -0.012360043 -0.006739568 -0.022955158 0.005337759 -0.004699078 -0.017461954 0.013816216 -0.021087482 -0.011568581 -0.008326573 0.005578206 0.005363716 0.000146721 0.017897923 -0.014376076 0.004182379 0.018819314 -0.001503265 0.018955571 -0.000518398 0.006739850 0.003687276 0.002457072 -0.010995585 0.004013719 0.029914697 -0.030108757 0.010052988 -0.028457800 0.010020484 -0.000101180 0.006699195 -0.006667190 -0.027575852 -0.012559400 0.027051668 -0.004106530 -0.000838278 0.011610929 -0.002206552 -0.003037951 0.000101826 0.002810260 0.002685987 -0.007212523 0.009763827 0.006802546 -0.000685621 -0.002745515 -0.007866338 0.006350248 0.012273898 0.006632559 -0.000652572 0.000779364 0.002474588 -0.001499595 -0.001155920 0.008267729 0.015175258 -0.010111890 0.011990125 0.006329963 -0.006897124 -0.008064496 -0.003134919 -0.010581679 0.000083148 0.003666139 0.000565486 -0.013253459 -0.004574009 -0.010682489 -0.004576610 -0.002866139 0.000656175 0.004337421 -0.015120490 0.001908036 0.039383405 0.013538827 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -983.326689977504 -983.326700225869 -0.000010248365 -983.326699827549 0.000000398320 -983.326700398453 -0.000000570904 -983.326700427395 -0.000000028942 -983.326700439211 -0.000000011815 -983.326700439764 -0.000000000554 -983.326700439821 -0.000000000057 -983.326700439804 0.000000000017 -983.326700440 9 9.790876387200e+02 -5.369250655219e+03 1.872850039808e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.827918 -18.814023 -18.812565 -18.780106 -18.733171 -14.073108 -14.042193 -13.991540 -13.975333 -10.031340 -10.016564 -10.008559 -9.998005 -9.978241 -9.977002 -9.966949 -9.966221 -9.954565 -9.913721 -1.014623 -0.988845 -0.975214 -0.952919 -0.945356 -0.906817 -0.886668 -0.827094 -0.797071 -0.761473 -0.724298 -0.695677 -0.654884 -0.617224 -0.601973 -0.592567 -0.577591 -0.556350 -0.543797 -0.524063 -0.514827 -0.490974 -0.480433 -0.467327 -0.465183 -0.452747 -0.446563 -0.433153 -0.425416 -0.414964 -0.412079 -0.398173 -0.391558 -0.388339 -0.378012 -0.356595 -0.351340 -0.348951 -0.336640 -0.333622 -0.303800 -0.288116 -0.281958 -0.278211 -0.263512 -0.248978 -0.239353 -0.237061 -0.220367 -0.202191 -0.187969 -0.174252 -0.036039 -0.031631 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3.095067 2.863830 3.108966 3.009315 2.990643 3.295924 3.909346 3.807138 3.826805 4.200842 4.670016 4.965221 4.818372 5.002854 5.146143 57.408513 57.410928 57.403192 57.407935 57.397840 57.400141 57.389786 57.373531 57.397546 57.396986 80.074505 80.070775 80.071144 80.068483 105.852087 105.849353 105.845204 105.850627 105.843950 9.790876387200D+02 PT5546.100S Sat Jul 1 12:21:25 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O O N N 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 -0.260374 -0.403666 -0.455261 -0.413388 -0.409605 -0.118786 -0.333217 -0.042185 0.027878 -0.107018 -0.179915 -0.193592 -0.126434 -0.356999 0.285511 -0.283943 -0.062086 -0.254395 -0.275694 0.240864 0.309960 0.259717 0.269530 0.201908 0.230480 0.263298 0.355953 0.366413 0.214662 0.306561 0.360596 0.223512 0.359712 0.00000 -14.07311 -14.04219 -13.99154 -13.97533 -10.03134 -10.01656 -10.00856 -9.99800 -9.97824 -9.97700 -9.96695 -9.96622 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6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13241 0.85931 0.94558 0.92544 0.98926 1.15453 1.25919 0.21874 0.39543 0.41555 1.13228 0.85954 0.93718 0.92227 1.18053 0.99454 1.28132 0.43736 0.26786 0.46910 1.13229 0.85956 0.93586 0.92327 1.06221 1.17659 1.21299 0.31426 0.43073 0.44525 1.13236 0.85947 0.94892 0.90331 1.17716 1.04726 1.21158 0.39863 0.33324 0.41341 1.13245 0.85936 0.95378 0.91194 1.34628 1.00613 1.05994 0.54377 0.24106 0.36780 1.15920 0.83098 0.82904 0.69773 0.96896 0.99393 1.12867 0.08815 0.12233 0.38083 1.15908 0.83118 0.82235 0.73056 0.99750 0.98324 1.15830 0.12888 0.14638 0.43928 1.15983 0.83027 0.88837 0.77412 0.94785 1.07557 0.87789 0.00124 0.26749 0.25981 1.15981 0.83034 0.89187 0.72032 1.11236 0.90614 0.88721 0.25308 -0.06407 0.28320 1.17447 0.81408 0.75208 0.55497 0.73822 0.82021 0.96550 0.00983 0.07057 0.12484 1.17442 0.81399 0.74328 0.56412 0.87359 0.75539 0.93194 0.06073 0.05300 0.19442 1.17443 0.81402 0.74003 0.60811 0.88628 0.81008 0.85639 0.12226 0.06174 0.12642 1.17449 0.81397 0.74977 0.54622 0.81341 0.86992 0.85757 0.09898 0.04160 0.11415 1.17439 0.81424 0.74418 0.60497 0.96892 0.73954 0.88522 0.22818 0.06129 0.10331 1.17420 0.81419 0.75750 0.22295 0.85228 0.87842 0.88303 -0.02546 -0.01412 0.17366 1.17437 0.81426 0.77366 0.43235 0.90729 0.80733 0.86185 0.11997 0.11919 0.22162 1.17424 0.81409 0.75139 0.37367 0.91294 0.83617 0.87280 -0.09128 0.13900 0.20462 1.17446 0.81408 0.74178 0.64771 0.92504 0.81415 0.78952 0.16776 0.12497 0.11030 1.17445 0.81430 0.78000 0.40980 0.81481 0.96291 0.78747 0.17367 0.13345 0.20889 0.51162 0.22699 0.51322 0.19006 0.51309 0.23485 0.51208 0.22336 0.51267 0.28413 0.51385 0.26495 0.51063 0.21748 0.46252 0.14396 0.48005 0.14460 0.51589 0.25442 0.47025 0.15525 0.48137 0.15887 0.51437 0.25168 0.48796 0.17284 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O O N N 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 -0.295426 -0.481983 -0.493010 -0.425346 -0.422500 -0.199822 -0.396754 -0.082435 0.019731 -0.024765 -0.164870 -0.199755 -0.080080 -0.324240 0.283350 -0.231902 0.012351 -0.309765 -0.259759 0.261389 0.296716 0.252063 0.264557 0.203200 0.221201 0.271890 0.393516 0.375348 0.229686 0.374496 0.359763 0.233952 0.339204 0.00000 3.86972782e+00 1.90343590e+00 -2.08316324e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.8359 4.8381 -0.5295 10.9741 -120.9649 -109.9838 -114.9099 17.1281 7.5097 -1.2992 -5.6787 5.3024 0.3763 17.1281 7.5097 -1.2992 178.5949 51.2570 16.6353 -26.4625 69.7875 -22.4023 16.2026 8.0749 1.1637 12.7897 -5244.7979 -1514.8404 -465.8307 547.7401 166.9432 65.7767 -31.4237 54.0747 -22.9762 -1080.9206 -968.2845 -346.2207 13.8007 -95.1503 -12.5040 0 -983.3267004 6.047E-9 4.915E-5 -4.2220078,3.9422304,0.2797774,12.7343165,5.5832924,-0.9659096 C01 [X(C10H14N4O5)] 3.8697278 1.9034359 -0.2083163 @ -0.000016048 -0.000038475 0.000000119 -0.000030604 -0.000046436 0.000014855 -0.000018031 0.000028078 0.000012977 0.000016880 -0.000023566 -0.000029999 0.000039264 -0.000016616 -0.000055374 0.000022967 0.000077323 0.000038582 0.000055365 0.000113889 -0.000060046 0.000027124 -0.000054598 -0.000058522 0.000100674 0.000025290 -0.000016187 -0.000063948 -0.000039600 -0.000125777 -0.000022352 0.000110780 0.000058203 0.000005484 -0.000088352 -0.000013146 0.000051690 0.000077207 -0.000005432 -0.000020092 0.000041035 0.000028846 -0.000048996 -0.000150824 0.000021786 -0.000001959 -0.000041884 0.000013184 0.000018857 0.000200598 0.000035386 -0.000044678 -0.000029292 0.000075032 -0.000155721 -0.000076912 0.000053038 0.000013110 -0.000012272 0.000018730 0.000012693 -0.000035320 -0.000010090 0.000002024 0.000014571 -0.000011518 -0.000010093 0.000001340 0.000001598 0.000014611 -0.000009107 -0.000010324 -0.000002404 -0.000009761 -0.000000720 0.000015668 0.000001937 0.000005096 0.000049747 0.000019500 -0.000020224 -0.000020440 -0.000003905 -0.000000485 0.000012218 -0.000015147 0.000000459 0.000008705 -0.000048042 0.000033699 -0.000006867 0.000004591 0.000007599 0.000017505 0.000011694 -0.000007138 -0.000022349 0.000012276 0.000005794 256.13079999999985 AuxInfo=1/0/N:14,19,16,13,17,12,11,15,18,10,7,9,8,6,4,3,2,5,1/CRV:2.3,3.3,5.3,8.3,12.2,13.2/rA:33OOOOONNN2N2CCCCCC3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;;;;s1s6;s2s10;s3s11;s1s12;s4s13;s6s7;s6s8;s8s15;s5s9s17;s7s9;s10;s11;s12;s13;s14;s14;s16;s2;s3;s18;s7;s4;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000126220 EM64L-G09RevD.01 1-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H14N4O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.13079999999985 0 1 AuxInfo=1/0/N:14,19,16,13,17,12,11,15,18,10,7,9,8,6,4,3,2,5,1/CRV:2.3,3.3,5.3,8.3,12.2,13.2/rA:33OOOOONNN2N2CCCCCC3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;;;;s1s6;s2s10;s3s11;s1s12;s4s13;s6s7;s6s8;s8s15;s5s9s17;s7s9;s10;s11;s12;s13;s14;s14;s16;s2;s3;s18;s7;s4;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24121.inp" -scrdir="/scratch/" chk=000126220-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 000126220 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 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000194 0.000054 0.111937 0.030133 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.975212e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1533.9862635209 218 512 218 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.13079999999985 AuxInfo=1/0/N:14,19,16,13,17,12,11,15,18,10,7,9,8,6,4,3,2,5,1/CRV:2.3,3.3,5.3,8.3,12.2,13.2/rA:33OOOOONNN2N2CCCCCC3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;;;;s1s6;s2s10;s3s11;s1s12;s4s13;s6s7;s6s8;s8s15;s5s9s17;s7s9;s10;s11;s12;s13;s14;s14;s16;s2;s3;s18;s7;s4;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.681941 0.000000 3.177411 2.603965 0.000000 2.849576 5.879185 4.963254 0.000000 6.626043 6.306504 8.369716 7.888497 0.000000 2.385341 3.294985 4.418092 4.639228 4.442195 0.000000 4.550370 2.835394 5.165837 6.775863 3.761085 2.532891 0.000000 4.172781 5.434121 6.682861 5.705547 3.302231 2.284552 3.621992 0.000000 6.520453 5.249021 7.587225 8.498734 2.366896 4.175286 2.434526 3.832207 0.000000 1.468068 2.517519 2.990685 4.142576 5.782592 1.467014 3.175294 3.698735 5.293317 0.000000 2.420997 1.452818 2.371936 4.443076 6.046403 2.523724 3.153955 4.733131 5.499875 1.561176 0.000000 2.433209 2.496700 1.473366 3.850657 7.455534 3.705948 4.699421 5.884337 7.044443 2.427703 1.549232 0.000000 1.502715 3.717707 2.518747 2.464541 7.547435 3.571348 5.312308 5.474054 7.469207 2.424699 2.431422 1.539706 0.000000 2.459136 4.689595 3.851291 1.457647 7.515278 4.176186 5.945291 5.687811 7.884719 3.448373 3.296407 2.580304 1.539854 0.000000 3.726984 3.372894 5.200333 5.862368 3.399041 1.400534 1.392338 2.294497 2.794084 2.561896 3.092281 4.549919 4.748908 5.275968 0.000000 2.857469 4.703898 5.547405 4.577455 4.344650 1.416972 3.616411 1.343210 4.599926 2.585698 3.802693 4.763493 4.215492 4.551938 2.245498 0.000000 4.570681 4.764612 6.501574 6.391458 2.468222 2.246028 2.447167 1.405677 2.474115 3.672750 4.385596 5.771071 5.733847 6.059206 1.394672 2.190279 0.000000 6.027677 5.650440 7.701114 7.759215 1.497682 3.674745 2.920095 2.626213 1.485227 5.034554 5.520368 6.992516 7.111606 7.371457 2.515755 3.661397 1.500697 0.000000 5.900533 4.069208 6.513730 8.037448 3.260363 3.718661 1.408244 4.128940 1.309907 4.550584 4.531502 6.076151 6.702424 7.250150 2.359914 4.527356 2.742948 2.427588 0.000000 2.106270 2.624330 2.894635 4.943842 6.382921 2.124369 3.425398 4.200175 5.538754 1.109223 2.201182 2.895701 3.031133 4.307385 3.006530 3.153472 4.119283 5.422248 4.737773 0.000000 2.907614 2.068037 3.327413 4.394585 5.399249 2.608006 3.031685 4.521087 5.168716 2.198645 1.102259 2.201760 2.883216 3.229637 2.945068 3.767166 4.107153 5.125957 4.295800 3.079036 0.000000 3.361405 2.975477 2.133080 4.107023 7.844654 4.522758 5.251996 6.614919 7.552146 3.399928 2.220705 1.106775 2.214521 2.683861 5.227477 5.568659 6.432990 7.555717 6.558242 3.956509 2.462383 0.000000 2.100854 4.460035 2.641473 2.704670 8.553323 4.406062 6.222729 6.257307 8.404619 3.176911 3.340426 2.212371 1.105033 2.176571 5.651951 4.941031 6.618475 8.038761 7.625251 3.493240 3.937338 2.832648 0.000000 2.759636 4.420953 4.220866 2.130066 6.635978 3.813203 5.343818 5.196287 7.147755 3.376498 3.041822 2.780562 2.189610 1.111887 4.711277 4.229656 5.439480 6.640443 6.562710 4.392859 2.616237 2.759509 3.101159 0.000000 3.426971 5.210909 4.075128 2.047677 8.423355 5.199732 6.775978 6.769282 8.782902 4.360107 3.941500 2.913307 2.184368 1.104218 6.237425 5.649044 7.080041 8.346859 8.079213 5.145507 3.872565 2.649666 2.506805 1.803869 0.000000 2.606084 5.285380 5.637103 3.972623 5.293342 2.190542 4.614705 2.172842 5.679629 2.889398 4.213836 4.857765 3.984725 4.250856 3.279416 1.084974 3.249852 4.690001 5.594895 3.420735 4.273085 5.688022 4.542687 4.140250 5.349352 0.000000 3.873145 0.998012 1.994503 6.119664 7.246609 3.924179 3.680673 6.139832 6.082715 2.876937 1.983495 2.457825 3.759521 4.932430 4.172658 5.296720 5.563682 6.504112 4.884762 2.686763 2.843419 2.989777 4.282831 4.872836 5.351731 5.756154 0.000000 3.796085 3.518150 0.987167 5.153536 9.298216 5.320056 6.143233 7.557834 8.567204 3.873528 3.265542 2.051647 2.867057 4.083832 6.162539 6.373241 7.445247 8.666063 7.486549 3.776633 4.128515 2.382781 2.675149 4.618582 4.071726 6.354857 2.848089 0.000000 6.710923 6.561686 8.528131 8.466823 2.119633 4.383808 3.825712 2.931788 2.112960 5.775592 6.438731 7.888011 7.910561 8.207339 3.355971 4.127371 2.179650 1.107550 3.230876 6.050570 6.128211 8.521602 8.776763 7.534688 9.223025 5.068456 7.357682 9.495063 0.000000 4.414431 1.926132 4.405740 6.716174 4.721998 2.851102 1.030504 4.420291 3.354774 2.990123 2.613525 4.096943 4.956950 5.727583 2.127745 4.150825 3.383948 3.949804 2.149132 3.132948 2.684219 4.609652 5.822529 5.210718 6.454210 5.037790 2.748253 5.367419 4.846173 0.000000 2.414749 5.755098 5.084100 0.992480 7.283193 4.002375 6.312765 4.866347 7.903884 3.706443 4.321772 4.019206 2.599021 1.999207 5.267000 3.737569 5.673460 7.073952 7.536308 4.491225 4.302750 4.484266 2.927861 2.426025 2.871884 3.037956 6.052315 5.418330 7.704670 6.366523 0.000000 6.639579 4.230829 6.780208 8.831090 4.131739 4.611496 2.110734 5.216027 2.071888 5.229061 4.990308 6.487071 7.310014 7.925546 3.328868 5.544989 3.836968 3.423269 1.096748 5.311453 4.810024 6.890528 8.209778 7.249065 8.673785 6.594171 4.965304 7.725357 4.131425 2.421400 8.397499 0.000000 6.696610 6.893234 8.760610 7.723746 0.993744 4.636118 4.459972 3.090770 3.219670 6.036771 6.452695 7.777046 7.675488 7.529802 3.822883 4.235796 2.689292 2.022010 4.127236 6.685686 5.800584 8.190925 8.650641 6.675035 8.467143 5.060580 7.816314 9.665498 2.325657 5.426773 7.068543 5.061131 0.000000 C10H14N4O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.13079999999985 AuxInfo=1/0/N:14,19,16,13,17,12,11,15,18,10,7,9,8,6,4,3,2,5,1/CRV:2.3,3.3,5.3,8.3,12.2,13.2/rA:33OOOOONNN2N2CCCCCC3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;;;;s1s6;s2s10;s3s11;s1s12;s4s13;s6s7;s6s8;s8s15;s5s9s17;s7s9;s10;s11;s12;s13;s14;s14;s16;s2;s3;s18;s7;s4;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6726362 0.2363198 0.1930196 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= 10153 NPrTT= 52444 LenC2= 9059 LenP2D= 29693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.63D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 212 212 213 213 213 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -983.036897005240 -982.856021548432 0.180875456808 -983.260066786991 -0.404045238559 -983.296022788488 -0.035956001497 -983.319713811037 -0.023691022549 -983.326006314524 -0.006292503486 -983.326496117195 -0.000489802671 -983.326526215874 -0.000030098679 -983.326533942748 -0.000007726874 -983.326665987017 -0.000132044269 -983.326666353722 -0.000000366705 -983.326666444425 -0.000000090703 -983.326666586273 -0.000000141848 -983.326666613829 -0.000000027556 -983.326666615451 -0.000000001623 -983.326666615576 -0.000000000124 -983.326666615558 0.000000000018 -983.326666615581 -0.000000000024 -983.326666616 18 9.790877673655e+02 -5.369250834754e+03 1.872850137252e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 939524096 MDV= 654435677 LenX= 654435677 LenY= 654387712 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185714. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 2.74D+02 7.49D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.40D+02 1.79D+00. 99 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 5.43D-01 7.38D-02. 99 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 5.07D-04 1.62D-03. 82 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 1.09D-07 3.48D-05. 11 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 7.34D-12 2.86D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.47D-15 3.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 491 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.912 0.835 154.426 -6.995 5.633 98.179 316.378 9.195 289.637 -21.149 20.343 168.727 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2507.900S Sat Jul 1 12:32:29 2017 -18.82791 -18.81402 -18.81256 -18.78011 -18.73317 -14.07311 -14.04219 -13.99154 -13.97533 -10.03134 -10.01656 -10.00856 -9.99800 -9.97824 -9.97700 -9.96695 -9.96622 -9.95456 -9.91372 -1.01462 -0.98884 -0.97521 -0.95292 -0.94536 -0.90682 -0.88667 -0.82709 -0.79707 -0.76147 -0.72430 -0.69568 -0.65488 -0.61722 -0.60197 -0.59257 -0.57759 -0.55635 -0.54379 -0.52406 -0.51482 -0.49097 -0.48043 -0.46733 -0.46518 -0.45275 -0.44656 -0.43315 -0.42542 -0.41496 -0.41208 -0.39817 -0.39156 -0.38834 -0.37801 -0.35659 -0.35134 -0.34895 -0.33664 -0.33362 -0.30380 -0.28811 -0.28196 -0.27821 -0.26351 -0.24898 -0.23935 -0.23706 -0.22037 -0.20219 -0.18797 -0.17425 -0.03604 -0.03163 -0.01053 -0.00414 0.01542 0.02110 0.03412 0.05248 0.05819 0.07188 0.07725 0.08759 0.09307 0.09909 0.10452 0.10922 0.11229 0.11892 0.12341 0.13455 0.14938 0.15423 0.15757 0.15987 0.17797 0.18186 0.18583 0.19114 0.19601 0.20523 0.21671 0.21889 0.23433 0.24105 0.24845 0.26264 0.26898 0.27522 0.28187 0.28327 0.29056 0.30601 0.31135 0.31466 0.32693 0.33299 0.34283 0.34698 0.35853 0.36933 0.37935 0.38022 0.38846 0.39655 0.40021 0.40687 0.41961 0.43905 0.44736 0.45481 0.47090 0.47988 0.49605 0.50800 0.51215 0.53335 0.54703 0.56856 0.58398 0.60263 0.60348 0.61738 0.62355 0.63894 0.64829 0.66894 0.67677 0.70276 0.71869 0.73511 0.75569 0.76683 0.77364 0.78046 0.78859 0.79544 0.80903 0.82512 0.82759 0.84949 0.86854 0.87132 0.88467 0.90094 0.91093 0.91883 0.93626 0.95047 0.96990 0.99174 1.00444 1.01546 1.02025 1.03535 1.04781 1.06301 1.07667 1.10389 1.11039 1.13247 1.14188 1.15580 1.18069 1.21769 1.22494 1.24258 1.29095 1.29834 1.34067 1.39405 1.42688 1.47944 1.52789 1.62320 1.63940 1.69418 1.73908 1.77761 22.35537 22.40157 22.44619 22.46806 22.50619 22.52197 22.58172 22.58828 22.60311 22.71298 31.47203 31.50107 31.51535 31.56362 41.43758 41.47192 41.48672 41.51785 41.52844 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O O N N 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 -0.295473 -0.481976 -0.493010 -0.425354 -0.422546 -0.199803 -0.396767 -0.082471 0.019673 -0.024833 -0.164803 -0.199837 -0.079881 -0.324237 0.283324 -0.231812 0.012336 -0.309629 -0.259739 0.261408 0.296695 0.252059 0.264518 0.203176 0.221189 0.271851 0.393514 0.375345 0.229675 0.374492 0.359760 0.233950 0.339205 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O O N N N N C C C C C C C C C C -0.295473 -0.088462 -0.117664 -0.065594 -0.083341 -0.199803 -0.022276 -0.082471 0.019673 0.236575 0.131892 0.052221 0.184638 0.100128 0.283324 0.040039 0.012336 -0.079953 -0.025789 0.00000 3.92498452e+00 1.79178417e+00 -1.55569465e-01 1.90911500e+02 8.34933962e-01 1.54425533e+02 -6.99521954e+00 5.63291473e+00 9.81787967e+01 -3.8792 -0.0009 -0.0006 -0.0002 4.2228 11.1936 22.0566 34.2684 55.1050 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.7051 34.1959 55.0926 72.2808 89.3238 107.3928 123.2975 155.8537 168.9401 201.9386 240.7748 242.4544 250.3560 271.7172 294.5962 313.8958 328.5822 362.0909 391.7311 441.0792 444.4916 465.3460 492.0256 542.5874 555.2781 571.5731 591.7725 597.6059 622.9354 644.9223 706.6242 710.5839 741.0868 745.0257 790.7746 798.1664 829.6525 857.7892 871.2060 876.5921 903.0548 928.8398 956.1487 966.8982 973.6757 1005.4247 1040.3940 1048.4748 1055.6103 1072.7300 1076.6270 1098.9522 1152.7326 1168.7439 1178.3657 1185.3434 1201.2912 1217.4768 1241.2414 1247.7494 1258.2854 1272.4339 1284.7111 1297.9699 1310.4296 1321.4578 1336.5095 1345.5578 1362.1810 1364.5266 1368.2524 1382.5883 1385.2341 1398.0588 1414.6452 1457.4969 1535.9128 1583.5539 1613.7807 2953.7364 2982.0196 2995.3501 3018.3554 3040.3580 3067.8582 3071.4423 3129.1407 3263.5670 3384.6516 3452.8328 3534.3631 3545.7538 3615.0701 6.3045 6.0075 6.4203 4.8166 3.4215 6.7807 6.5648 5.6566 5.5386 1.0958 1.5586 3.9697 4.3678 3.9937 4.8866 4.1222 5.5892 5.6353 5.2676 6.3753 1.2274 5.3167 3.4008 4.1980 1.4936 2.6020 5.8430 5.2304 4.2479 5.9653 4.2343 4.1288 1.2097 1.5623 5.7603 4.2480 4.2520 5.7889 3.1513 2.5997 3.6572 2.2876 3.0984 3.4657 3.5244 3.5181 2.7906 3.2457 3.5098 2.6775 3.3953 4.1962 1.3894 2.0609 1.2260 2.1702 1.2026 1.4152 2.0508 1.4083 1.3338 1.3183 1.4206 1.7399 1.3693 1.4347 1.2546 1.4403 1.4429 1.3330 2.7385 1.2758 1.4859 2.1213 2.6926 1.0886 4.0276 3.9583 8.1556 1.0674 1.0849 1.0859 1.0871 1.0863 1.0954 1.0887 1.0919 1.0979 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