Gaussian 09 GINC-KIMIK2025 CBGUSER 000133294 EM64L-G09RevD.01 8-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 274.1707999999998 0 1 AuxInfo=1/0/N:20,21,17,18,19,12,14,15,9,10,13,11,16,7,8,4,5,6,2,3,1/E:(1,2)/CRV:9.3,10.3,11.3,12.3,13.3,14.2,19.1,20.1/rA:42OO1O1NNNN2NC3C3C3CC3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5s7s9;s1s4s7;;s2s6s9;s8s12;s1s12;s3s5s6;s4;s5;s6;s8;s8;s12;s12;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18708.inp" -scrdir="/scratch/" chk=000133294.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 000133294 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 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 12 12 12 12 14 14 15 15 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 15 13 16 9 11 17 10 16 18 13 16 19 10 11 14 20 21 10 13 14 15 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 1.3236 1.4317 1.2279 1.2362 1.3655 1.371 1.4443 1.3881 1.4175 1.4577 1.4203 1.4418 1.4593 1.3691 1.3171 1.4578 1.4642 1.464 1.3683 1.4269 1.5253 1.5228 1.0977 1.0954 1.098 1.0975 1.0968 1.0968 1.0923 1.0928 1.0929 1.093 1.0944 1.0944 1.0924 1.0948 1.0947 1.094 1.0961 1.0971 1.0957 1.0962 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 11 9 9 11 10 10 16 13 13 16 10 14 14 20 4 4 10 5 5 7 1 1 4 14 14 14 15 15 22 2 2 6 8 8 8 12 12 24 1 1 1 12 12 26 3 3 5 4 4 4 28 28 29 5 5 5 31 31 32 6 6 6 34 34 35 8 8 8 37 37 38 8 8 8 40 40 41 1 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 15 11 17 17 16 18 18 16 19 19 11 20 21 21 10 13 13 7 9 9 4 7 7 15 22 23 22 23 23 6 9 9 12 24 25 24 25 25 12 26 27 26 27 27 5 6 6 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 119.3161 106.9502 127.0098 126.04 119.5138 119.8952 120.5911 126.7483 117.5638 115.6878 104.2489 110.616 110.6274 110.2779 105.0546 130.3826 124.5628 126.3982 121.9106 111.6911 123.1097 124.8351 112.0552 111.5258 110.6785 112.3219 109.3369 106.5716 106.1729 124.9192 123.6067 111.4741 110.3096 111.3631 109.5344 110.0798 108.3502 107.1032 108.8636 109.213 109.3783 110.1804 110.1428 109.0445 122.3858 121.8238 115.7903 110.1967 108.3758 108.3677 109.5672 109.5642 110.7503 111.5506 108.9637 108.9567 108.8263 108.8219 109.7047 112.4698 108.7194 108.7244 109.26 109.2675 108.312 112.0 112.5137 110.2858 109.333 104.778 107.5556 110.622 112.1489 110.5847 108.402 106.5141 108.3692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 11 11 11 11 11 17 17 9 9 17 17 9 9 9 11 11 11 16 16 18 18 10 10 18 18 10 10 10 16 16 16 16 16 19 19 13 13 19 19 13 13 13 16 16 16 11 11 10 10 20 20 20 21 21 21 14 14 14 21 21 21 14 14 14 20 20 20 4 4 13 13 4 4 10 10 15 15 15 22 22 22 23 23 23 14 14 14 22 22 22 23 23 23 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 11 11 15 15 15 9 9 9 9 11 11 11 11 17 17 17 17 17 17 10 10 10 10 16 16 16 16 18 18 18 18 18 18 13 13 13 13 16 16 16 16 19 19 19 19 19 19 10 10 11 11 14 14 14 14 14 14 20 20 20 20 20 20 21 21 21 21 21 21 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 4 7 12 26 27 10 13 10 13 1 7 1 7 28 29 30 28 29 30 7 9 7 9 3 6 3 6 31 32 33 31 32 33 2 9 2 9 3 5 3 5 34 35 36 34 35 36 5 9 1 4 12 24 25 12 24 25 37 38 39 37 38 39 40 41 42 40 41 42 5 7 5 7 2 6 2 6 8 24 25 8 24 25 8 24 25 1 26 27 1 26 27 1 26 27 -179.9967 0.0023 179.1712 -60.489 58.7777 0.0098 179.9453 -179.9801 -0.0446 179.9987 -0.0005 -0.0114 179.9895 -179.9409 -60.0581 60.185 0.0712 119.9539 -119.803 179.9966 0.0414 -0.0393 -179.9945 -179.9996 -0.0705 0.0366 179.9657 179.9975 59.8272 -59.8423 -0.0388 -120.2091 120.1215 -179.9614 -0.021 0.024 179.9645 179.9931 0.0636 0.0075 -179.922 0.0507 -121.0833 121.1976 -179.9623 58.9037 -58.8153 -179.9435 0.0156 179.9919 -0.009 -61.443 61.0952 179.3802 176.0598 -61.4019 56.883 72.3711 -51.2694 -171.3565 -164.9279 71.4316 -48.6556 -176.8304 62.0151 -59.0712 60.4753 -60.6792 178.2345 179.9452 -0.016 0.0049 -179.9563 0.0018 -179.9395 179.9262 -0.0152 -179.1044 57.6073 -59.2103 -57.1439 179.5677 62.7502 61.3328 -61.9556 -178.7731 179.3665 59.6255 -60.7127 56.6347 -63.1063 176.5555 -57.7213 -177.4623 62.1994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 252 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 42 42 42 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= 14196 NPrTT= 72135 LenC2= 11406 LenP2D= 35555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.13D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00446 0.00515 0.00847 0.00884 0.00908 0.00928 0.01102 0.01170 0.01270 0.01275 0.01394 0.01619 0.01660 0.02007 0.02067 0.02094 0.02273 0.02371 0.02455 0.02522 0.03816 0.04186 0.04465 0.04487 0.04943 0.05340 0.05459 0.05644 0.07045 0.07067 0.07457 0.07515 0.07552 0.07601 0.07623 0.07772 0.07799 0.07806 0.08051 0.09468 0.11134 0.11908 0.12885 0.13499 0.15332 0.15967 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16023 0.16045 0.16048 0.16125 0.16246 0.16750 0.17787 0.18878 0.21564 0.22155 0.22473 0.24638 0.24942 0.24998 0.25000 0.25000 0.25000 0.25000 0.25045 0.25151 0.25709 0.25949 0.27012 0.29907 0.30436 0.33327 0.33865 0.33948 0.33984 0.34005 0.34041 0.34088 0.34114 0.34159 0.34197 0.34263 0.34269 0.34295 0.34311 0.34343 0.34447 0.34486 0.34492 0.34527 0.34576 0.34657 0.35699 0.36381 0.36708 0.37107 0.37243 0.37743 0.39726 0.40101 0.40825 0.41481 0.42289 0.43993 0.46832 0.47766 0.50592 0.52927 0.58075 0.62432 0.84433 0.90244 RFO step: Lambda=-1.03414981D-07. 1 2 0.00096347 0.00000080 0.00000034 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.57836 2.82734 2.40288 2.39060 2.67232 2.61286 2.77803 2.61801 2.67964 2.78679 2.73454 2.68585 2.79799 2.62544 2.57277 2.79870 2.79269 2.79369 2.65234 2.71190 2.92007 2.88593 2.08778 2.08870 2.12411 2.09435 2.08893 2.09037 2.07958 2.08232 2.08223 2.07811 2.08449 2.08449 2.07840 2.08319 2.08320 2.08405 2.11813 2.08674 2.08724 2.11692 2.08764 2.01500 1.84262 2.22086 2.21970 2.08928 2.10546 2.08845 2.21892 2.05156 2.01270 1.80052 1.97810 1.94754 1.94804 1.83741 2.28707 2.15871 2.20009 2.12666 1.95644 2.08669 2.20872 1.98778 1.93200 1.89928 1.93509 1.92238 1.89397 1.88054 2.12544 2.21883 1.93892 1.96805 1.94990 1.87142 1.90572 1.90175 1.86324 1.86065 1.88769 1.88656 1.96739 1.96550 1.89281 2.12869 2.12061 2.03389 1.88966 1.92427 1.92404 1.91926 1.91873 1.88806 1.87628 1.92188 1.92209 1.92362 1.92361 1.89652 1.87086 1.92217 1.92218 1.93009 1.93015 1.88873 1.92958 1.97396 1.90665 1.88795 1.87750 1.88529 1.91257 1.98009 1.91527 1.88354 1.88403 1.88571 -3.13659 0.00412 3.13471 -1.02845 1.01755 0.00024 -3.13962 -3.14096 0.00236 3.14058 -0.00024 -0.00141 3.14096 3.13906 -1.04384 1.03957 -0.00205 2.09822 -2.10155 -3.14031 0.00130 0.00222 -3.13936 -3.14153 -0.00031 -0.00087 3.14036 3.14057 1.04461 -1.04653 -0.00008 -2.09605 2.09600 3.14110 -0.00005 -0.00065 3.14139 3.14091 -0.00031 -0.00052 3.14144 0.00082 -2.09985 2.10158 -3.14091 1.04160 -1.04015 -3.14155 0.00003 -3.14063 0.00013 -1.13072 1.02345 3.05922 2.93552 -1.19351 0.84227 1.06929 -1.05077 3.13215 -2.99721 1.16593 -0.93435 -3.05786 1.11903 -0.99199 0.99216 -1.11414 3.05803 3.14141 -0.00018 -0.00175 3.13985 -0.00047 3.14065 -3.14006 0.00106 -2.97470 1.12999 -0.89902 -0.85976 -3.03825 1.21592 1.20555 -0.97294 -3.00195 -3.05176 1.16288 -0.98567 1.13020 -0.93834 -3.08689 -0.92451 -2.99306 1.14158 0.00011 0.00007 0.00007 0.00008 0.00002 -0.00009 -0.00002 -0.00001 0.00001 0.00003 0.00000 -0.00006 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00005 -0.00006 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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0.00008 0.00002 0.00003 0.00000 -0.00003 0.00008 0.00000 -0.00009 0.00004 0.00001 -0.00005 0.00007 -0.00004 0.00003 -0.00001 -0.00005 0.00000 0.00000 -0.00007 0.00006 -0.00003 -0.00012 0.00017 -0.00010 0.00010 -0.00001 0.00003 -0.00004 0.00006 -0.00006 0.00002 0.00001 0.00000 -0.00002 0.00002 0.00007 -0.00004 -0.00008 0.00000 0.00004 0.00001 0.00004 -0.00007 -0.00007 0.00004 0.00004 0.00002 0.00004 -0.00007 -0.00007 0.00003 0.00004 0.00003 -0.00007 0.00004 0.00003 0.00002 -0.00001 -0.00002 0.00006 -0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00074 -0.00073 0.00017 0.00008 0.00010 -0.00003 -0.00001 -0.00003 0.00000 -0.00007 -0.00008 -0.00008 -0.00009 -0.00041 -0.00039 -0.00046 -0.00041 -0.00039 -0.00045 -0.00015 -0.00003 -0.00015 -0.00003 -0.00006 0.00002 -0.00006 0.00002 -0.00003 -0.00006 0.00000 -0.00003 -0.00006 0.00000 0.00010 -0.00005 0.00009 -0.00005 0.00010 0.00002 0.00011 0.00003 0.00004 0.00002 0.00007 0.00004 0.00001 0.00006 -0.00006 -0.00018 0.00015 0.00016 0.00104 0.00079 0.00082 0.00100 0.00075 0.00078 0.00034 0.00034 0.00031 0.00042 0.00042 0.00039 -0.00026 -0.00030 -0.00024 -0.00026 -0.00030 -0.00024 0.00003 0.00014 0.00000 0.00011 -0.00015 0.00000 -0.00012 0.00003 0.00072 0.00097 0.00098 0.00072 0.00097 0.00098 0.00072 0.00097 0.00098 0.00022 0.00029 0.00031 0.00023 0.00030 0.00033 0.00027 0.00034 0.00036 0.00023 0.00015 0.00015 0.00013 0.00009 -0.00017 -0.00004 -0.00003 0.00001 0.00012 0.00002 -0.00017 0.00009 0.00010 0.00004 0.00000 -0.00002 0.00002 -0.00007 -0.00017 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 -0.00003 -0.00003 0.00000 -0.00001 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00004 -0.00003 -0.00002 -0.00002 -0.00005 0.00003 -0.00008 0.00005 -0.00002 0.00003 -0.00001 -0.00010 0.00000 0.00010 -0.00003 0.00003 -0.00002 0.00006 -0.00002 0.00003 -0.00002 0.00002 -0.00002 -0.00001 0.00002 -0.00004 0.00003 0.00004 -0.00002 -0.00001 -0.00007 -0.00002 0.00008 -0.00003 -0.00007 0.00009 0.00001 -0.00007 0.00006 -0.00005 0.00009 -0.00003 0.00000 -0.00003 0.00000 -0.00005 0.00009 0.00000 -0.00005 0.00000 0.00006 0.00005 -0.00006 -0.00010 0.00005 0.00010 -0.00003 -0.00003 -0.00012 -0.00010 0.00011 0.00011 0.00003 -0.00003 -0.00012 -0.00013 0.00010 0.00010 0.00009 -0.00008 0.00004 -0.00003 0.00001 0.00008 -0.00001 0.00005 -0.00003 -0.00008 0.00002 0.00008 -0.00004 -0.00088 -0.00098 0.00020 0.00012 0.00010 0.00001 0.00002 0.00000 0.00001 -0.00015 -0.00007 -0.00015 -0.00006 -0.00049 -0.00044 -0.00058 -0.00050 -0.00044 -0.00059 -0.00016 -0.00006 -0.00017 -0.00007 -0.00031 0.00014 -0.00030 0.00015 -0.00004 -0.00008 0.00002 -0.00005 -0.00009 0.00001 0.00016 0.00004 0.00015 0.00003 0.00031 -0.00013 0.00032 -0.00012 0.00006 0.00003 0.00009 0.00005 0.00002 0.00008 -0.00001 -0.00010 0.00019 0.00010 0.00109 0.00097 0.00093 0.00100 0.00088 0.00084 0.00067 0.00069 0.00071 0.00072 0.00074 0.00075 -0.00030 -0.00034 -0.00022 -0.00037 -0.00041 -0.00029 -0.00003 0.00006 -0.00004 0.00005 -0.00009 0.00004 -0.00008 0.00005 0.00117 0.00129 0.00131 0.00109 0.00121 0.00123 0.00117 0.00129 0.00131 0.00021 0.00028 0.00026 0.00026 0.00033 0.00031 0.00021 0.00029 0.00026 2.57859 2.82749 2.40303 2.39074 2.67241 2.61269 2.77800 2.61798 2.67965 2.78690 2.73456 2.68568 2.79808 2.62553 2.57281 2.79871 2.79267 2.79370 2.65227 2.71174 2.92008 2.88590 2.08776 2.08867 2.12409 2.09435 2.08892 2.09035 2.07955 2.08232 2.08222 2.07809 2.08447 2.08446 2.07838 2.08316 2.08317 2.08402 2.11812 2.08671 2.08721 2.11690 2.08762 2.01494 1.84265 2.22078 2.21975 2.08927 2.10549 2.08843 2.21882 2.05156 2.01281 1.80049 1.97812 1.94752 1.94810 1.83739 2.28710 2.15869 2.20011 2.12664 1.95643 2.08671 2.20867 1.98781 1.93204 1.89925 1.93508 1.92230 1.89395 1.88062 2.12541 2.21876 1.93901 1.96806 1.94983 1.87148 1.90566 1.90184 1.86320 1.86065 1.88766 1.88655 1.96734 1.96559 1.89281 2.12864 2.12060 2.03395 1.88971 1.92421 1.92394 1.91931 1.91883 1.88803 1.87625 1.92176 1.92199 1.92373 1.92372 1.89654 1.87083 1.92204 1.92205 1.93018 1.93025 1.88882 1.92951 1.97399 1.90662 1.88795 1.87759 1.88527 1.91261 1.98007 1.91520 1.88356 1.88411 1.88567 -3.13748 0.00315 3.13492 -1.02833 1.01765 0.00025 -3.13961 -3.14096 0.00237 3.14043 -0.00031 -0.00155 3.14089 3.13857 -1.04428 1.03899 -0.00255 2.09778 -2.10214 -3.14047 0.00123 0.00205 -3.13943 3.14135 -0.00017 -0.00116 3.14050 3.14054 1.04452 -1.04651 -0.00013 -2.09614 2.09601 3.14125 -0.00001 -0.00051 3.14141 3.14123 -0.00044 -0.00020 3.14132 0.00088 -2.09982 2.10167 -3.14086 1.04162 -1.04007 -3.14155 -0.00006 -3.14043 0.00024 -1.12963 1.02442 3.06015 2.93651 -1.19263 0.84310 1.06995 -1.05008 3.13285 -2.99649 1.16666 -0.93359 -3.05816 1.11869 -0.99221 0.99179 -1.11455 3.05773 3.14138 -0.00012 -0.00179 3.13990 -0.00056 3.14068 -3.14014 0.00111 -2.97354 1.13128 -0.89771 -0.85867 -3.03704 1.21715 1.20672 -0.97165 -3.00064 -3.05155 1.16316 -0.98541 1.13046 -0.93801 -3.08658 -0.92430 -2.99277 1.14184 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000017 0.005974 0.000963 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.250865e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 12 12 12 12 14 14 15 15 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 11 15 13 16 9 11 17 10 16 18 13 16 19 10 11 14 20 21 10 13 14 15 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 1.3644 1.4962 1.2715 1.2651 1.4141 1.3827 1.4701 1.3854 1.418 1.4747 1.4471 1.4213 1.4806 1.3893 1.3615 1.481 1.4778 1.4784 1.4036 1.4351 1.5452 1.5272 1.1048 1.1053 1.124 1.1083 1.1054 1.1062 1.1005 1.1019 1.1019 1.0997 1.1031 1.1031 1.0998 1.1024 1.1024 1.1028 1.1209 1.1043 1.1045 1.1202 1.1047 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 11 9 9 11 10 10 16 13 13 16 10 14 14 20 4 4 10 5 5 7 1 1 4 14 14 14 15 15 22 2 2 6 8 8 8 12 12 24 1 1 1 12 12 26 3 3 5 4 4 4 28 28 29 5 5 5 31 31 32 6 6 6 34 34 35 8 8 8 37 37 38 8 8 8 40 40 41 1 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 15 11 17 17 16 18 18 16 19 19 11 20 21 21 10 13 13 7 9 9 4 7 7 15 22 23 22 23 23 6 9 9 12 24 25 24 25 25 12 26 27 26 27 27 5 6 6 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 115.4508 105.5746 127.2459 127.1795 119.7071 120.6337 119.6592 127.1346 117.5459 115.3195 103.1623 113.3365 111.5858 111.6143 105.2759 131.0393 123.6847 126.0557 121.8485 112.0958 119.5584 126.5501 113.8914 110.6952 108.8205 110.8722 110.1441 108.5166 107.7468 121.7786 127.1296 111.0917 112.7608 111.7212 107.2247 109.1895 108.9624 106.7556 106.6075 108.1568 108.0918 112.7231 112.615 108.45 121.9649 121.5018 116.5333 108.2698 110.2525 110.2396 109.9656 109.9352 108.1781 107.5028 110.1156 110.1279 110.2153 110.2148 108.6624 107.1925 110.1321 110.1326 110.5858 110.5896 108.2165 110.5571 113.0994 109.2429 108.1713 107.5729 108.0189 109.582 113.4509 109.737 107.9188 107.9471 108.043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 11 11 11 11 11 17 17 9 9 17 17 9 9 9 11 11 11 16 16 18 18 10 10 18 18 10 10 10 16 16 16 16 16 19 19 13 13 19 19 13 13 13 16 16 16 11 11 10 10 20 20 20 21 21 21 14 14 14 21 21 21 14 14 14 20 20 20 4 4 13 13 4 4 10 10 15 15 15 22 22 22 23 23 23 14 14 14 22 22 22 23 23 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 11 11 15 15 15 9 9 9 9 11 11 11 11 17 17 17 17 17 17 10 10 10 10 16 16 16 16 18 18 18 18 18 18 13 13 13 13 16 16 16 16 19 19 19 19 19 19 10 10 11 11 14 14 14 14 14 14 20 20 20 20 20 20 21 21 21 21 21 21 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 4 7 12 26 27 10 13 10 13 1 7 1 7 28 29 30 28 29 30 7 9 7 9 3 6 3 6 31 32 33 31 32 33 2 9 2 9 3 5 3 5 34 35 36 34 35 36 5 9 1 4 12 24 25 12 24 25 37 38 39 37 38 39 40 41 42 40 41 42 5 7 5 7 2 6 2 6 8 24 25 8 24 25 8 24 25 1 26 27 1 26 27 1 26 -179.7135 0.2363 179.6057 -58.9259 58.3014 0.0138 -179.8872 -179.9636 0.1354 179.942 -0.0139 -0.0806 179.9635 179.855 -59.8079 59.5627 -0.1177 120.2194 -120.41 -179.9264 0.0742 0.1274 -179.872 180.0037 -0.0176 -0.0496 179.9291 179.9416 59.8515 -59.9619 -0.0046 -120.0947 120.0919 179.9716 -0.0027 -0.0375 179.9881 179.9612 -0.0177 -0.0299 179.9913 0.0472 -120.3128 120.4119 -179.9609 59.6791 -59.5961 -179.9975 0.0019 -179.9446 0.0077 -64.7853 58.6391 175.2804 168.1927 -68.3829 48.2584 61.2657 -60.2044 179.4587 -171.7273 66.8026 -53.5342 -175.2025 64.1156 -56.8369 56.8464 -63.8354 175.2121 179.9894 -0.0101 -0.1004 179.9002 -0.0269 179.9458 -179.9121 0.0605 -170.438 64.7438 -51.51 -49.2608 -174.079 69.6672 69.0728 -55.7454 -171.9992 -174.853 66.6279 -56.4745 64.7559 -53.7632 -176.8656 -52.9706 -171.4897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.1707999999998 AuxInfo=1/0/N:20,21,17,18,19,12,14,15,9,10,13,11,16,7,8,4,5,6,2,3,1/E:(1,2)/CRV:9.3,10.3,11.3,12.3,13.3,14.2,19.1,20.1/rA:42OO1O1NNNN2NC3C3C3CC3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5s7s9;s1s4s7;;s2s6s9;s8s12;s1s12;s3s5s6;s4;s5;s6;s8;s8;s12;s12;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.357282 0.000000 6.974905 4.691893 0.000000 2.369426 2.991297 5.377278 0.000000 4.720582 4.139356 2.326902 3.502846 0.000000 5.784398 2.349829 2.342338 3.687250 2.422024 0.000000 2.340600 4.603202 4.778439 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13212 0.85958 0.93543 0.84774 0.99952 1.19690 1.30974 0.14012 0.34093 0.44705 1.13243 0.85926 0.96667 0.85018 1.30285 1.05843 1.05174 0.42695 0.21793 0.38576 1.13246 0.85923 0.97024 0.84572 1.16465 1.17199 1.06752 0.31028 0.32878 0.39460 1.15906 0.83104 0.82519 0.68983 0.97655 0.99861 1.16044 0.06107 0.06071 0.40301 1.15911 0.83110 0.82074 0.69845 0.96132 0.97548 1.17534 0.03502 0.07864 0.41835 1.15922 0.83100 0.82575 0.71189 0.97553 0.95217 1.15271 0.10813 0.05201 0.44455 1.15957 0.83044 0.87012 0.72993 0.95988 1.07951 0.94966 0.00433 0.17723 0.32905 1.15939 0.83088 0.83636 0.72746 0.90018 1.00872 1.11273 0.04942 0.16065 0.25725 1.17402 0.81400 0.74659 0.29652 0.87610 0.89353 0.93731 -0.03299 -0.02319 0.23741 1.17417 0.81401 0.76376 0.27344 0.86527 0.90698 0.86448 -0.02714 0.07382 0.20800 1.17416 0.81424 0.77810 0.14829 0.82563 0.88453 0.88898 -0.02804 0.17162 0.16971 1.17421 0.81415 0.72500 0.61429 0.85370 0.89513 0.94594 0.05550 0.13929 0.21461 1.17438 0.81392 0.78740 0.16539 0.90308 0.86522 0.78397 0.13214 0.05536 0.16089 1.17429 0.81419 0.73338 0.60556 0.81468 0.89066 0.94916 0.01960 0.12028 0.24044 1.17434 0.81414 0.74718 0.60340 0.81067 0.81195 0.98985 0.03232 0.07641 0.20583 1.17441 0.81440 0.78517 0.15095 0.85702 0.85083 0.80695 0.08742 0.11104 0.16129 1.17417 0.81437 0.73742 0.70040 0.98663 0.75668 0.98029 0.17538 0.07525 0.22209 1.17419 0.81435 0.73609 0.69964 0.97241 0.77363 0.96939 0.18052 0.09894 0.21178 1.17418 0.81435 0.73519 0.69488 0.76286 0.98472 0.96876 0.07429 0.19485 0.21824 1.17424 0.81431 0.73454 0.68633 0.95129 0.90785 0.84362 0.23253 0.17916 0.13346 1.17425 0.81428 0.73609 0.67393 0.87655 0.87498 0.94690 0.16456 0.16235 0.21314 0.51318 0.24855 0.51880 0.25109 0.51988 0.30282 0.51996 0.25736 0.51787 0.26347 0.51739 0.26454 0.51147 0.24157 0.51259 0.23286 0.51249 0.23235 0.50672 0.22177 0.51327 0.24175 0.51331 0.24214 0.50708 0.22285 0.51226 0.23859 0.51231 0.23860 0.51896 0.23818 0.51753 0.28822 0.51615 0.25844 0.51668 0.25214 0.51823 0.29009 0.51712 0.25270 -5.2519 0.4581 -0.7307 5.3223 -129.0101 -128.0901 -123.8171 -6.6147 5.7861 1.7076 -2.0377 -1.1177 3.1554 -6.6147 5.7861 1.7076 -76.0438 6.2745 5.5109 -31.9125 -8.4038 -32.9404 28.9120 -0.4447 2.8118 -8.1207 -11605.9957 -1694.5531 -230.4783 -418.2610 208.8048 104.4473 -4.3800 -33.0406 -5.5585 -2557.3441 -2077.5312 -314.6971 77.3912 -10.8644 -1.5837 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.1707999999998 AuxInfo=1/0/N:20,21,17,18,19,12,14,15,9,10,13,11,16,7,8,4,5,6,2,3,1/E:(1,2)/CRV:9.3,10.3,11.3,12.3,13.3,14.2,19.1,20.1/rA:42OO1O1NNNN2NC3C3C3CC3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5s7s9;s1s4s7;;s2s6s9;s8s12;s1s12;s3s5s6;s4;s5;s6;s8;s8;s12;s12;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.502665 0.000000 7.081343 4.721375 0.000000 2.373742 3.131541 5.470410 0.000000 4.807769 4.200818 2.347430 3.569665 0.000000 5.861041 2.376731 2.345088 3.762952 2.414838 0.000000 2.434674 4.740591 4.813567 2.300022 2.472901 4.121161 0.000000 4.943583 10.437625 11.419056 7.315570 9.076649 10.653383 6.658017 0.000000 3.525465 2.424712 4.093774 1.414130 2.437497 2.376558 2.316719 8.410031 0.000000 3.492704 3.694101 3.588773 2.239555 1.385393 2.740327 1.389321 8.018382 1.403557 0.000000 1.364409 4.412800 5.739048 1.382664 3.507900 4.516560 1.361452 6.182822 2.227437 2.155270 0.000000 2.424223 7.920287 9.140485 4.796265 6.796564 8.193023 4.327211 2.520302 5.911127 5.631639 3.689270 0.000000 4.893355 1.271550 3.704071 2.593088 2.930572 1.447057 3.683363 9.814438 1.435078 2.502733 3.642628 7.304421 0.000000 3.811548 9.292235 9.988128 6.163248 7.652837 9.323603 5.268282 1.481011 7.148000 6.645291 4.933149 1.545235 8.572973 0.000000 1.496164 6.816864 7.634294 3.708691 5.287352 6.812412 2.829868 3.849471 4.624919 4.172450 2.419634 1.527168 6.053152 2.527431 0.000000 5.899698 3.708211 1.265052 4.207477 1.418006 1.421291 3.740190 10.396590 2.829006 2.424280 4.542822 8.047008 2.568511 8.993375 6.567461 0.000000 2.944168 3.201666 6.645362 1.470071 4.953256 4.642912 3.715317 7.596950 2.584047 3.676971 2.555298 5.153035 3.247299 6.653429 4.437386 5.387485 0.000000 5.383715 5.675522 2.825154 4.706526 1.474705 3.776438 2.958132 9.025589 3.786414 2.485182 4.262590 6.984249 4.405162 7.563646 5.462960 2.501011 6.158677 0.000000 7.270549 2.811014 2.727926 5.063948 3.744572 1.480630 5.601791 12.109547 3.747624 4.219936 5.946294 9.633892 2.503583 10.792833 8.276542 2.451999 5.713254 4.952974 0.000000 5.331208 10.682614 12.062391 7.628680 9.724940 11.120155 7.280614 1.477828 8.819714 8.586909 6.634157 3.053272 10.176291 2.472119 4.493537 10.987539 7.705607 9.803974 12.543431 0.000000 6.204817 11.701263 12.276440 8.570290 9.966042 11.727546 7.641810 1.478355 9.569794 9.027802 7.354954 3.825362 10.995263 2.447428 4.947639 11.336029 8.968038 9.722351 13.200905 2.445209 0.000000 2.704904 8.011071 9.513868 4.953842 7.196035 8.446788 4.755109 2.686704 6.138315 5.988230 3.988305 1.104803 7.484843 2.170214 2.171388 8.392054 5.137048 7.471418 9.856863 3.297534 4.014299 0.000000 2.580886 7.858937 9.449544 4.811996 7.137073 8.339356 4.696531 2.869556 6.018792 5.909410 3.881019 1.105294 7.354719 2.196919 2.150825 8.315147 4.958692 7.452046 9.741790 2.834030 4.267967 1.785132 0.000000 4.121201 9.451541 9.895807 6.370995 7.597970 9.353440 5.310819 2.165412 7.262773 6.672321 5.114696 2.189291 8.680380 1.124028 2.810301 8.950400 6.955212 7.418372 10.820286 2.760295 2.807200 3.096262 2.507683 0.000000 4.100307 9.452035 9.757549 6.359163 7.457664 9.280293 5.183268 2.096131 7.213808 6.564900 5.059573 2.174630 8.644548 1.108280 2.693326 8.832217 7.004507 7.222826 10.756833 3.399865 2.570915 2.558534 3.097617 1.791645 0.000000 2.119248 6.985872 7.383720 3.991081 5.067055 6.758325 2.752652 4.173375 4.717476 4.088253 2.678700 2.204173 6.132670 2.865487 1.105416 6.386337 4.872364 5.093071 8.225507 5.098685 5.082630 2.513102 3.092845 3.295252 2.582620 0.000000 2.118971 6.975597 7.373717 3.984299 5.058290 6.747592 2.746230 4.211631 4.708760 4.079791 2.673502 2.203424 6.122562 2.782954 1.106177 6.376250 4.867088 5.086768 8.214102 4.758186 5.166443 3.110714 2.560617 2.607753 2.992780 1.794307 0.000000 2.485161 4.301526 7.534763 2.094384 5.655512 5.651439 3.983875 6.722790 3.441785 4.299923 2.651227 4.373753 4.295266 5.909490 3.940795 6.269725 1.100466 6.715748 6.783155 6.751114 8.136531 4.285487 4.094400 6.281442 6.355864 4.496328 4.494476 0.000000 3.698384 2.988789 6.772835 2.120569 5.281750 4.668966 4.313897 8.261456 2.914692 4.108377 3.263294 5.846570 3.267282 7.323759 5.158639 5.549467 1.101919 6.552554 5.589565 8.220963 9.649507 5.945389 5.488673 7.504104 7.768244 5.714126 5.420495 1.803709 0.000000 3.700959 2.987745 6.770640 2.120372 5.280036 4.667075 4.313893 8.252437 2.912992 4.107209 3.264111 5.854768 3.265533 7.364090 5.163372 5.547507 1.101870 6.550442 5.587697 8.432327 9.615689 5.665795 5.762962 7.776575 7.628597 5.430886 5.712283 1.803334 1.784914 0.000000 6.460188 6.096333 2.305079 5.603456 2.087952 3.927730 4.026824 10.092642 4.525447 3.365747 5.296807 8.081457 4.860298 8.628581 6.561477 2.513828 7.020291 1.099689 4.840793 10.883586 10.744709 8.563677 8.545368 8.455113 8.256055 6.170186 6.163502 7.661193 7.346588 7.344064 0.000000 5.239095 6.142604 3.582063 4.862710 2.123771 4.404874 2.939627 8.575693 4.122726 2.794125 4.248169 6.648083 4.889932 7.146418 5.160502 3.225377 6.312053 1.103067 5.617938 9.486167 9.201559 7.043164 7.260372 7.112413 6.671406 4.588590 4.921900 6.767537 6.871041 6.632151 1.806764 0.000000 5.239462 6.144062 3.581637 4.864574 2.123922 4.405671 2.939711 8.586560 4.124599 2.795050 4.249142 6.643093 4.891426 7.106504 5.157493 3.225491 6.314488 1.103063 5.618493 9.300549 9.238791 7.273344 7.046310 6.813729 6.832648 4.923081 4.579862 6.770408 6.636598 6.871441 1.806755 1.792262 0.000000 7.376850 2.256811 3.805754 5.048860 4.502670 2.089165 6.019637 12.300012 3.901557 4.693127 6.124140 9.790108 2.485809 11.048863 8.526081 3.358517 5.415243 5.828009 1.099842 12.645173 13.470752 9.949550 9.816528 11.124364 11.090069 8.554779 8.543176 6.513645 5.183216 5.181808 5.833587 6.448984 6.449673 0.000000 7.840713 3.569386 2.695579 5.703925 4.064972 2.128630 6.070294 12.608686 4.375485 4.700347 6.509959 10.166205 3.233426 11.287862 8.782431 2.733080 6.399798 5.119500 1.102375 13.143108 13.652566 10.327877 10.372998 11.369819 11.155311 8.601411 8.774480 7.453151 6.409489 6.153715 4.868492 5.659696 5.936167 1.810386 0.000000 7.840016 3.570069 2.694834 5.704301 4.064480 2.128643 6.069592 12.615365 4.376006 4.700045 6.509630 10.162161 3.234050 11.262068 8.779921 2.732482 6.400833 5.119332 1.102384 13.009455 13.677021 10.484825 10.223952 11.185440 11.251589 8.783135 8.587267 7.454473 6.156918 6.408625 4.868557 5.935618 5.659951 1.810434 1.786133 0.000000 4.740124 9.914988 11.668415 6.935550 9.346767 10.543014 6.892599 2.131852 8.201568 8.127728 6.077757 2.724155 9.507158 2.752532 4.187165 10.538651 6.855157 9.587636 11.929788 1.102833 3.401548 2.863573 2.226526 3.138026 3.761454 4.915417 4.563189 5.855779 7.335675 7.569150 10.680367 9.325988 9.139550 11.952084 12.561586 12.423407 0.000000 5.638617 10.903538 12.099395 7.880864 9.793017 11.245854 7.416534 2.177167 9.006413 8.712318 6.861922 3.495317 10.358423 2.791074 4.752117 11.061536 8.032789 9.810286 12.666452 1.120867 2.810292 4.023260 3.130631 2.607015 3.763997 5.451947 4.758882 7.134080 8.441872 8.859297 10.866277 9.579957 9.196063 12.803572 13.316882 13.043651 1.800994 0.000000 6.312034 11.624691 13.120855 8.594163 10.778954 12.143059 8.323074 2.116370 9.821328 9.626702 7.640315 4.033243 11.164610 3.415960 5.515416 12.037196 8.578760 10.860085 13.558768 1.104257 2.639544 4.079877 3.838389 3.767785 4.204145 6.052332 5.840456 7.579191 9.101324 9.249485 11.940915 10.504251 10.376144 13.630283 14.146992 14.051674 1.780726 1.800405 0.000000 7.035057 12.528099 13.302843 9.405114 10.981732 12.674589 8.623090 2.121328 10.469901 10.001084 8.246263 4.622606 11.882866 3.400584 5.873775 12.337105 9.684643 10.781447 14.140145 2.670723 1.104520 4.645516 4.963064 3.816760 3.580647 6.026031 6.169159 8.789521 10.365496 10.292722 11.811098 10.244823 10.320207 14.365280 14.593518 14.645744 3.645955 3.147617 2.384911 0.000000 6.584589 12.039180 12.380278 8.920809 10.101466 11.949532 7.849111 2.181415 9.854561 9.233340 7.667351 4.278994 11.283635 2.795182 5.262473 11.487371 9.398752 9.766378 13.425798 2.791457 1.120227 4.709866 4.608162 2.692915 2.984997 5.474393 5.246082 8.609945 10.001946 10.133182 10.759352 9.314876 9.172848 13.741780 13.914294 13.819415 3.827127 2.695256 3.069120 1.798954 0.000000 6.283235 11.702154 11.998022 8.595957 9.726755 11.582389 7.492397 2.123447 9.506338 8.870340 7.335739 4.046271 10.932909 2.674559 4.954164 11.110819 9.106062 9.388628 13.056704 3.399414 1.104730 4.140302 4.726047 3.159113 2.314489 4.845054 5.226045 8.342542 9.869978 9.684760 10.379347 8.766590 8.973026 13.382447 13.426492 13.561203 4.231196 3.825655 3.639097 1.786721 1.800542 0.000000 0.7514208 0.1061737 0.0939446 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= 233 233 234 234 234 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14196 NPrTT= 72135 LenC2= 11317 LenP2D= 35162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.28D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 233 233 233 233 234 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1005.66113024521 -1005.35873999024 0.302390254975 -1005.97911181528 -0.620371825042 -1006.09071765785 -0.111605842570 -1006.11786436347 -0.027146705616 -1006.12809323349 -0.010228870019 -1006.12885238433 -0.000759150843 -1006.12890904046 -0.000056656133 -1006.12892229379 -0.000013253333 -1006.12903456166 -0.000112267865 -1006.12903291932 0.000001642338 -1006.12903528549 -0.000002366166 -1006.12903525257 0.000000032921 -1006.12903533205 -0.000000079484 -1006.12903533434 -0.000000002291 -1006.12903533451 -0.000000000170 -1006.12903533450 0.000000000015 -1006.12903533449 0.000000000005 -1006.12903533 18 1.002920534852e+03 -5.748455804965e+03 2.039220294370e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428563. IVT= 212170 IEndB= 212170 NGot= 939524096 MDV= 431192546 LenX= 431192546 LenY= 431128601 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.06626819e+00 1.80235009e-01 -2.87482167e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015117565 -0.042058026 0.000971803 0.026304070 -0.058759313 0.000820366 0.026826337 0.022642113 -0.001228498 -0.033680529 -0.024245931 0.001377547 0.009054428 -0.007311386 -0.000096952 -0.004032177 0.006898869 -0.000165778 0.002631765 0.046128937 -0.001174877 -0.007619576 -0.003504679 0.003635795 0.023865915 0.000458859 -0.000590512 0.010415653 0.031014632 -0.001012914 0.008939809 -0.004922246 -0.000129905 0.014316522 -0.006016210 -0.001459909 -0.024041647 0.041764523 -0.000395434 0.008534801 -0.009134918 0.010356376 -0.016958373 0.018983313 0.002450088 -0.025586791 -0.026316082 0.001389481 0.001152529 -0.007622445 0.000260555 -0.002847454 0.004361887 -0.000043973 0.010884819 0.007847935 -0.000377478 -0.009882439 -0.012794113 0.003673214 -0.004556252 -0.001758505 0.009126272 -0.002892867 -0.000854430 0.005326392 -0.003024542 -0.002494447 -0.005537597 0.002481393 0.009457617 -0.013241242 -0.001471631 0.004135724 0.005459673 0.003517341 0.005981426 0.003829165 0.003081681 0.005742737 -0.004004627 -0.005765064 0.001067193 0.000132760 0.003182746 -0.008040231 -0.001583215 0.003217540 -0.007908610 0.001750150 0.006969963 -0.002448711 -0.000099474 -0.005297775 0.003064572 0.003262117 -0.005448363 0.002945259 -0.003166188 -0.007453019 -0.005036972 0.000291545 0.005536614 0.002068024 0.003275011 0.005413988 0.001927615 -0.003674717 0.005654701 -0.002795283 -0.000123623 0.003471002 0.006134276 -0.013339501 -0.006029247 0.001030312 0.001243724 -0.004661153 -0.003516782 -0.000896127 -0.001873318 0.010369976 -0.010874442 0.002786161 0.003513520 0.004584948 0.058759313 0.012722937 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1006.15161128118 -1006.15162524662 -0.000013965440 -1006.15162516429 0.000000082331 -1006.15162534337 -0.000000179075 -1006.15162536109 -0.000000017722 -1006.15162536709 -0.000000006005 -1006.15162536801 -0.000000000921 -1006.15162536805 -0.000000000037 -1006.15162536805 0.000000000000 -1006.15162537 9 1.001530951147e+03 -5.696512297269e+03 2.014174384439e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428563. IVT= 212170 IEndB= 212170 NGot= 939524096 MDV= 431192546 LenX= 431192546 LenY= 431128601 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.824158 -18.739780 -18.739703 -14.078387 -14.064611 -14.053474 -14.011226 -13.997468 -10.036353 -10.033390 -10.014850 -9.985715 -9.969740 -9.949844 -9.943053 -9.932518 -9.931240 -9.918065 -9.916229 -9.915721 -9.908677 -1.020090 -0.979894 -0.952778 -0.944040 -0.891681 -0.853750 -0.843367 -0.835075 -0.738097 -0.717870 -0.672704 -0.667432 -0.647052 -0.643804 -0.642143 -0.595520 -0.584762 -0.565396 -0.536516 -0.529975 -0.522242 -0.489017 -0.473223 -0.463527 -0.461038 -0.447853 -0.430493 -0.429278 -0.420076 -0.414513 -0.405960 -0.402198 -0.401971 -0.380718 -0.378380 -0.372572 -0.369568 -0.364903 -0.362251 -0.351115 -0.350244 -0.346001 -0.340797 -0.338307 -0.331529 -0.328994 -0.320027 -0.315445 -0.310535 -0.299876 -0.269420 -0.255780 -0.237695 -0.233762 -0.226495 -0.209024 -0.186507 -0.168259 -0.061928 -0.024147 0.000983 0.020756 0.063630 0.067399 0.069997 0.077210 0.078870 0.089060 0.093542 0.097153 0.102889 0.104972 0.111422 0.114169 0.126947 0.132556 0.135644 0.139856 0.144132 0.150560 0.155372 0.158060 0.161060 0.166420 0.169224 0.172187 0.177256 0.179781 0.181752 0.182206 0.187563 0.194199 0.200434 0.202581 0.207083 0.211205 0.217649 0.219741 0.230052 0.234043 0.241985 0.244173 0.247525 0.250595 0.255760 0.261390 0.268701 0.270874 0.281125 0.284413 0.286429 0.298359 0.301859 0.310050 0.316251 0.324076 0.331927 0.337775 0.341337 0.345760 0.350113 0.358976 0.366285 0.368889 0.373351 0.379312 0.382299 0.394762 0.401135 0.414676 0.423116 0.426582 0.442417 0.453915 0.455160 0.463970 0.479075 0.486472 0.488846 0.497506 0.507276 0.529074 0.536300 0.574569 0.594160 0.599734 0.618082 0.636244 0.644615 0.670898 0.687481 0.692154 0.703824 0.750462 0.763420 0.773551 0.781132 0.784877 0.807126 0.816702 0.828206 0.831519 0.839200 0.848570 0.863766 0.868806 0.880983 0.888910 0.902063 0.904888 0.921527 0.941608 0.947751 0.961775 0.979560 0.992970 1.011687 1.020314 1.026188 1.040594 1.057023 1.062532 1.068561 1.075460 1.088793 1.096936 1.113385 1.116255 1.125636 1.131575 1.139432 1.150987 1.159971 1.173925 1.194245 1.210879 1.233440 1.248482 1.262082 1.275107 1.286759 1.384517 1.439803 1.452826 1.458028 1.513480 1.545770 1.681125 1.720930 1.746525 22.319709 22.395654 22.455900 22.485982 22.531306 22.535645 22.555568 22.567504 22.587875 22.593875 22.601215 22.653461 22.707113 31.473831 31.493679 31.503512 31.522503 31.570020 41.513907 41.555431 41.571440 29.115959 29.117627 29.117582 22.045063 22.044933 22.045748 22.046366 22.050140 15.959090 15.955685 15.956631 15.952892 15.958865 15.951619 15.957313 15.958919 15.957103 15.957013 15.957690 15.957710 15.956308 2.357750 2.191669 2.225060 2.397122 2.198073 2.204229 1.743277 2.050217 1.611718 1.670704 1.647470 1.654078 1.695193 1.672038 1.444910 1.719388 1.766658 1.653770 1.568967 1.553368 1.490154 1.736150 1.830675 1.115592 1.557573 1.024137 1.223500 1.151608 1.591144 1.150216 1.252212 1.402394 1.405339 1.141724 1.649764 1.497285 1.617262 1.169688 1.890290 1.246969 1.286880 1.243825 1.494607 1.731768 1.191522 1.561879 1.421998 1.776220 1.452372 1.290658 1.796711 1.949399 1.927309 2.356282 2.018810 2.450233 1.968479 1.656932 2.106786 2.221302 2.232588 2.251941 1.217330 1.769793 1.454737 2.175263 1.654734 1.471712 1.607238 1.261036 1.299886 1.333758 1.659583 1.284822 1.601571 1.455495 1.344968 1.298698 1.585857 1.569989 1.168414 1.596550 0.867839 1.922118 1.681231 0.907052 1.516254 1.174101 1.376357 0.959594 1.441115 1.765636 1.624587 1.525993 1.802292 1.499673 1.497141 1.548390 1.647309 1.186800 1.314638 1.628135 1.703245 1.689953 1.574405 1.759842 1.787726 1.047989 1.363300 2.114570 1.963236 1.388447 1.542878 1.785150 1.115454 2.698810 2.141888 1.704807 1.538235 1.989016 2.048166 2.247026 2.047447 2.138237 1.580093 1.886122 1.994188 2.125065 2.205252 1.908670 2.031552 2.278285 1.617568 2.663312 2.012621 2.544980 2.558395 2.574606 2.186583 1.643550 2.233924 2.893015 3.364750 2.307055 2.172807 2.401984 2.259793 2.203020 2.349303 2.265540 2.371265 2.343619 2.361062 2.530141 2.369034 2.660223 2.663723 2.387480 2.823518 2.686591 2.841489 2.583242 2.988504 2.824209 2.851818 2.948207 2.892712 2.947520 2.947919 2.812597 2.691582 2.874390 2.813743 2.819542 2.972069 2.801102 2.560500 2.614790 2.543784 2.713877 2.555348 2.543713 2.559577 2.779124 2.571387 2.656515 2.643169 2.700396 2.644637 2.673350 2.772337 2.722704 2.911524 2.811478 2.717502 2.827047 2.979988 2.820537 2.641404 2.942293 3.056573 3.412863 3.922118 4.063243 4.070567 3.673029 4.233816 5.195216 5.203654 5.326871 57.400573 57.404006 57.398430 57.402748 57.391095 57.391194 57.392666 57.395511 57.397550 57.401685 57.401637 57.379887 57.396345 80.073170 80.071647 80.072336 80.072113 80.069593 105.844143 105.844580 105.842668 1.001530951147D+03 PT3520.800S Sat Jul 8 21:50:55 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.209133 -0.252186 -0.245491 -0.165522 -0.153552 -0.212959 -0.089723 -0.043035 0.080692 0.083215 0.172775 -0.431824 0.158228 -0.362262 -0.266093 0.200521 -0.622677 -0.630947 -0.622321 -0.657340 -0.637037 0.238272 0.230104 0.177301 0.222676 0.218663 0.218069 0.246955 0.254552 0.255168 0.271511 0.244975 0.244549 0.270073 0.249156 0.249093 0.242868 0.194252 0.225406 0.231176 0.191677 0.230173 0.00000 -14.05347 -14.01123 -13.99747 -10.03635 -10.03339 -10.01485 -9.98572 -9.96974 -9.94984 -9.94305 -9.93252 -9.93124 -9.91806 -9.91623 -9.91572 -9.90868 -1.02009 -0.97989 -0.95278 -0.94404 -0.89168 -0.85375 -0.84337 -0.83507 -0.73810 -0.71787 -0.67270 -0.66743 -0.64705 -0.64380 -0.64214 -0.59552 -0.58476 -0.56540 -0.53652 -0.52998 -0.52224 -0.48902 -0.47322 -0.46353 -0.46104 -0.44785 -0.43049 -0.42928 -0.42008 -0.41451 -0.40596 -0.40220 -0.40197 -0.38072 -0.37838 -0.37257 -0.36957 -0.36490 -0.36225 -0.35112 -0.35024 -0.34600 -0.34080 -0.33831 -0.33153 -0.32899 -0.32003 -0.31545 -0.31053 -0.29988 -0.26942 -0.25578 -0.23769 -0.23376 -0.22650 -0.20902 -0.18651 -0.16826 -0.06193 -0.02415 0.00098 0.02076 0.06363 0.06740 0.07000 0.07721 0.07887 0.08906 0.09354 0.09715 0.10289 0.10497 0.11142 0.11417 0.12695 0.13256 0.13564 0.13986 0.14413 0.15056 0.15537 0.15806 0.16106 0.16642 0.16922 0.17219 0.17726 0.17978 0.18175 0.18221 0.18756 0.19420 0.20043 0.20258 0.20708 0.21121 0.21765 0.21974 0.23005 0.23404 0.24198 0.24417 0.24753 0.25060 0.25576 0.26139 0.26870 0.27087 0.28113 0.28441 0.28643 0.29836 0.30186 0.31005 0.31625 0.32408 0.33193 0.33778 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13231 0.85939 0.94607 0.88530 0.97576 1.15870 1.30594 0.17414 0.34713 0.45923 1.13252 0.85918 0.97079 0.86842 1.28075 1.04118 1.05425 0.42915 0.24582 0.39831 1.13251 0.85920 0.97147 0.85990 1.15318 1.16046 1.06946 0.32386 0.33820 0.40537 1.15915 0.83104 0.82310 0.72457 0.96085 0.98178 1.15109 0.08978 0.07453 0.40692 1.15913 0.83109 0.82161 0.70412 0.96085 0.97392 1.16883 0.03606 0.08545 0.41554 1.15926 0.83099 0.82654 0.72158 0.96991 0.94972 1.14551 0.12656 0.05184 0.44149 1.15972 0.83033 0.87702 0.77005 0.94122 1.04770 0.94738 0.01941 0.18640 0.33977 1.15941 0.83092 0.83353 0.73295 0.88859 0.97028 1.14684 0.06524 0.13490 0.31808 1.17412 0.81408 0.74352 0.32857 0.85606 0.86943 0.93515 -0.05169 -0.04255 0.24970 1.17424 0.81405 0.76460 0.30512 0.85940 0.89815 0.84775 -0.03520 0.07290 0.21040 1.17430 0.81424 0.78096 0.18513 0.80678 0.86663 0.86686 -0.04512 0.15595 0.18021 1.17425 0.81418 0.72490 0.62074 0.84710 0.88874 0.94218 0.05619 0.13365 0.21161 1.17448 0.81395 0.78479 0.21599 0.88898 0.84426 0.77420 0.12057 0.04815 0.17302 1.17436 0.81422 0.73087 0.62290 0.80215 0.88504 0.93332 0.02098 0.12594 0.22247 1.17445 0.81410 0.74884 0.63313 0.79860 0.78867 0.98355 0.03814 0.07929 0.21106 1.17443 0.81440 0.78617 0.15635 0.84962 0.85299 0.80297 0.08198 0.10446 0.16664 1.17422 0.81440 0.73650 0.71135 0.98169 0.74152 0.97568 0.17922 0.07669 0.22265 1.17423 0.81436 0.73557 0.70832 0.97779 0.75417 0.96355 0.18147 0.09275 0.21323 1.17423 0.81434 0.73543 0.70172 0.74664 0.98273 0.96331 0.07057 0.19184 0.22120 1.17429 0.81435 0.73335 0.69324 0.93640 0.87870 0.86118 0.21714 0.15945 0.15786 1.17431 0.81432 0.73454 0.68285 0.87693 0.86055 0.93420 0.16906 0.15358 0.21386 0.50954 0.25611 0.51309 0.26431 0.50989 0.31465 0.51574 0.27556 0.51299 0.25649 0.51253 0.26221 0.50766 0.24341 0.50836 0.23485 0.50831 0.23416 0.50298 0.22399 0.50948 0.24678 0.50951 0.24703 0.50390 0.22785 0.50873 0.24293 0.50873 0.24307 0.51560 0.24853 0.50806 0.30543 0.51296 0.26371 0.51305 0.26204 0.50873 0.30315 0.51362 0.26058 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.243959 -0.280362 -0.273619 -0.202806 -0.156601 -0.223394 -0.119002 -0.080735 0.123614 0.088591 0.214058 -0.413535 0.161611 -0.332234 -0.269832 0.210000 -0.613911 -0.615446 -0.602023 -0.625955 -0.614186 0.234349 0.222597 0.175458 0.208705 0.230513 0.225267 0.248928 0.256796 0.257530 0.273036 0.243738 0.243461 0.268255 0.248343 0.248203 0.235864 0.186513 0.223328 0.224917 0.188122 0.225802 0.00000 -2.33585522e+00 1.50765126e-01 -2.80599392e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.9372 0.3832 -0.7132 5.9921 -130.2781 -127.7804 -124.9529 -5.2291 5.0346 1.3451 -2.6076 -0.1099 2.7176 -5.2291 5.0346 1.3451 -110.8614 1.3334 5.0710 -40.6013 -11.0154 -29.0226 28.1521 -0.2979 3.4105 -8.1417 -11944.6456 -1753.6227 -218.1528 -358.6061 116.0109 81.6440 -20.3088 -63.4908 -24.0101 -2661.9646 -2158.4628 -325.7078 46.4496 -26.7397 -4.6591 0 -1006.1516254 5.316E-9 3.449E-5 -1.9387081,-0.0817329,2.0204409,-3.8877389,3.7430857,1.0000533 C01 [X(C13H21N5O3)] -2.3358552 0.1507651 -0.2805994 @ -0.000062081 -0.000070063 -0.000014840 0.000011259 -0.000066424 0.000010195 0.000049270 0.000057955 -0.000030134 -0.000093085 0.000060665 0.000011153 -0.000020487 -0.000030465 -0.000013924 -0.000001411 0.000074094 -0.000013645 -0.000037532 -0.000009708 -0.000002498 0.000012013 0.000002316 -0.000020085 0.000061887 -0.000000097 0.000008525 0.000047723 -0.000030330 -0.000009060 0.000178059 -0.000047187 0.000004027 -0.000003405 0.000004519 -0.000007053 -0.000073847 0.000117350 -0.000006805 -0.000011188 0.000002461 -0.000000478 -0.000049974 0.000060508 -0.000002457 -0.000043404 -0.000135002 0.000068856 -0.000009996 -0.000004111 0.000008524 -0.000001489 0.000075435 -0.000007340 0.000059830 -0.000036349 0.000002321 0.000002650 -0.000000157 0.000003993 -0.000019739 -0.000000876 -0.000005175 0.000005656 0.000004858 -0.000006917 0.000006056 0.000011954 0.000007416 -0.000008538 -0.000009327 0.000014656 0.000007635 0.000001010 -0.000012984 -0.000004745 -0.000009035 -0.000005976 0.000006108 -0.000013737 0.000010163 0.000010485 0.000000421 0.000005534 -0.000002080 0.000008006 0.000007294 0.000006518 0.000013804 -0.000002891 -0.000007490 -0.000009941 -0.000001756 0.000005419 -0.000015072 -0.000010098 0.000005215 -0.000016170 0.000003507 -0.000003596 0.000009738 0.000003446 -0.000019839 0.000002616 -0.000002564 -0.000017755 -0.000000298 0.000008787 -0.000009585 0.000006681 0.000006265 0.000002688 -0.000010583 0.000012073 0.000008700 0.000006797 -0.000008526 0.000007309 0.000008038 -0.000009333 0.000006936 -0.000008557 0.000010245 -0.000000152 -0.000005737 -0.000012441 274.1707999999998 AuxInfo=1/0/N:20,21,17,18,19,12,14,15,9,10,13,11,16,7,8,4,5,6,2,3,1/E:(1,2)/CRV:9.3,10.3,11.3,12.3,13.3,14.2,19.1,20.1/rA:42OO1O1NNNN2NC3C3C3CC3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5s7s9;s1s4s7;;s2s6s9;s8s12;s1s12;s3s5s6;s4;s5;s6;s8;s8;s12;s12;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000133294 EM64L-G09RevD.01 8-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C13H21N5O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.1707999999998 0 1 AuxInfo=1/0/N:20,21,17,18,19,12,14,15,9,10,13,11,16,7,8,4,5,6,2,3,1/E:(1,2)/CRV:9.3,10.3,11.3,12.3,13.3,14.2,19.1,20.1/rA:42OO1O1NNNN2NC3C3C3CC3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5s7s9;s1s4s7;;s2s6s9;s8s12;s1s12;s3s5s6;s4;s5;s6;s8;s8;s12;s12;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19424.inp" -scrdir="/scratch/" chk=000133294-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 000133294 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 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000178 0.000036 0.034645 0.009107 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.743630e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1674.6553787466 252 588 252 79 79 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.1707999999998 AuxInfo=1/0/N:20,21,17,18,19,12,14,15,9,10,13,11,16,7,8,4,5,6,2,3,1/E:(1,2)/CRV:9.3,10.3,11.3,12.3,13.3,14.2,19.1,20.1/rA:42OO1O1NNNN2NC3C3C3CC3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5s7s9;s1s4s7;;s2s6s9;s8s12;s1s12;s3s5s6;s4;s5;s6;s8;s8;s12;s12;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.502665 0.000000 7.081342 4.721375 0.000000 2.373742 3.131542 5.470410 0.000000 4.807769 4.200818 2.347430 3.569666 0.000000 5.861041 2.376731 2.345087 3.762952 2.414837 0.000000 2.434673 4.740591 4.813567 2.300021 2.472901 4.121160 0.000000 4.943583 10.437625 11.419056 7.315570 9.076650 10.653383 6.658017 0.000000 3.525465 2.424712 4.093774 1.414131 2.437497 2.376558 2.316718 8.410031 0.000000 3.492704 3.694101 3.588772 2.239555 1.385393 2.740327 1.389321 8.018382 1.403556 0.000000 1.364409 4.412800 5.739048 1.382664 3.507901 4.516560 1.361452 6.182822 2.227436 2.155270 0.000000 2.424223 7.920287 9.140484 4.796265 6.796564 8.193023 4.327210 2.520303 5.911126 5.631638 3.689270 0.000000 4.893354 1.271549 3.704071 2.593088 2.930573 1.447058 3.683362 9.814437 1.435078 2.502733 3.642627 7.304420 0.000000 3.811548 9.292235 9.988128 6.163248 7.652838 9.323604 5.268282 1.481011 7.147999 6.645292 4.933150 1.545236 8.572973 0.000000 1.496164 6.816864 7.634295 3.708691 5.287353 6.812412 2.829869 3.849471 4.624919 4.172451 2.419635 1.527167 6.053152 2.527431 0.000000 5.899698 3.708210 1.265052 4.207477 1.418006 1.421291 3.740190 10.396591 2.829005 2.424280 4.542822 8.047007 2.568511 8.993375 6.567462 0.000000 2.944168 3.201666 6.645361 1.470071 4.953256 4.642911 3.715316 7.596951 2.584047 3.676971 2.555297 5.153035 3.247298 6.653429 4.437387 5.387485 0.000000 5.383715 5.675522 2.825154 4.706526 1.474705 3.776438 2.958133 9.025589 3.786414 2.485182 4.262590 6.984248 4.405162 7.563646 5.462961 2.501011 6.158676 0.000000 7.270549 2.811014 2.727926 5.063949 3.744572 1.480631 5.601791 12.109548 3.747625 4.219936 5.946294 9.633892 2.503584 10.792834 8.276543 2.451999 5.713253 4.952974 0.000000 5.331208 10.682614 12.062391 7.628680 9.724941 11.120155 7.280613 1.477828 8.819714 8.586909 6.634157 3.053272 10.176290 2.472119 4.493536 10.987539 7.705608 9.803974 12.543431 0.000000 6.204816 11.701263 12.276440 8.570289 9.966042 11.727545 7.641810 1.478354 9.569793 9.027802 7.354954 3.825362 10.995263 2.447428 4.947638 11.336029 8.968037 9.722351 13.200905 2.445208 0.000000 2.704904 8.011070 9.513867 4.953842 7.196035 8.446787 4.755108 2.686705 6.138314 5.988230 3.988304 1.104804 7.484843 2.170214 2.171387 8.392053 5.137048 7.471418 9.856863 3.297534 4.014299 0.000000 2.580886 7.858938 9.449544 4.811996 7.137073 8.339356 4.696531 2.869556 6.018791 5.909410 3.881019 1.105294 7.354719 2.196919 2.150825 8.315147 4.958692 7.452046 9.741791 2.834030 4.267967 1.785131 0.000000 4.121200 9.451540 9.895806 6.370994 7.597970 9.353440 5.310819 2.165413 7.262772 6.672320 5.114696 2.189291 8.680380 1.124028 2.810300 8.950400 6.955212 7.418371 10.820286 2.760296 2.807199 3.096262 2.507683 0.000000 4.100307 9.452035 9.757550 6.359163 7.457665 9.280293 5.183268 2.096130 7.213808 6.564901 5.059574 2.174630 8.644548 1.108280 2.693326 8.832217 7.004507 7.222826 10.756833 3.399864 2.570915 2.558533 3.097617 1.791644 0.000000 2.119248 6.985872 7.383720 3.991081 5.067055 6.758325 2.752653 4.173375 4.717477 4.088254 2.678701 2.204173 6.132670 2.865487 1.105416 6.386337 4.872364 5.093072 8.225508 5.098685 5.082630 2.513101 3.092845 3.295251 2.582620 0.000000 2.118970 6.975597 7.373716 3.984299 5.058290 6.747591 2.746230 4.211631 4.708759 4.079791 2.673502 2.203424 6.122561 2.782954 1.106178 6.376250 4.867088 5.086768 8.214103 4.758186 5.166443 3.110713 2.560617 2.607752 2.992780 1.794307 0.000000 2.485161 4.301527 7.534763 2.094384 5.655513 5.651439 3.983875 6.722790 3.441785 4.299923 2.651227 4.373752 4.295266 5.909490 3.940795 6.269726 1.100467 6.715748 6.783156 6.751114 8.136530 4.285486 4.094399 6.281442 6.355864 4.496328 4.494475 0.000000 3.698384 2.988790 6.772835 2.120569 5.281751 4.668967 4.313896 8.261456 2.914692 4.108377 3.263294 5.846570 3.267282 7.323759 5.158639 5.549467 1.101919 6.552554 5.589566 8.220962 9.649507 5.945389 5.488673 7.504104 7.768243 5.714126 5.420495 1.803709 0.000000 3.700959 2.987745 6.770639 2.120372 5.280037 4.667075 4.313893 8.252437 2.912992 4.107209 3.264111 5.854768 3.265533 7.364090 5.163372 5.547506 1.101870 6.550442 5.587698 8.432327 9.615689 5.665794 5.762962 7.776575 7.628597 5.430886 5.712283 1.803335 1.784914 0.000000 6.460188 6.096333 2.305079 5.603457 2.087952 3.927730 4.026825 10.092643 4.525447 3.365747 5.296808 8.081456 4.860299 8.628581 6.561478 2.513828 7.020291 1.099690 4.840794 10.883586 10.744709 8.563677 8.545368 8.455113 8.256056 6.170186 6.163502 7.661194 7.346589 7.344064 0.000000 5.239094 6.142604 3.582063 4.862711 2.123771 4.404874 2.939627 8.575693 4.122726 2.794125 4.248169 6.648082 4.889933 7.146418 5.160503 3.225377 6.312052 1.103067 5.617938 9.486166 9.201559 7.043163 7.260372 7.112413 6.671407 4.588590 4.921899 6.767537 6.871041 6.632151 1.806764 0.000000 5.239462 6.144061 3.581638 4.864574 2.123922 4.405671 2.939711 8.586560 4.124598 2.795050 4.249142 6.643092 4.891426 7.106504 5.157494 3.225492 6.314488 1.103063 5.618493 9.300549 9.238790 7.273343 7.046310 6.813729 6.832649 4.923082 4.579861 6.770408 6.636598 6.871441 1.806756 1.792262 0.000000 7.376850 2.256811 3.805754 5.048860 4.502670 2.089165 6.019638 12.300012 3.901558 4.693127 6.124140 9.790108 2.485810 11.048864 8.526081 3.358517 5.415243 5.828010 1.099843 12.645173 13.470752 9.949550 9.816529 11.124364 11.090070 8.554780 8.543176 6.513645 5.183216 5.181808 5.833587 6.448984 6.449674 0.000000 7.840713 3.569385 2.695579 5.703925 4.064972 2.128630 6.070294 12.608687 4.375485 4.700347 6.509959 10.166205 3.233427 11.287862 8.782432 2.733079 6.399797 5.119500 1.102375 13.143108 13.652566 10.327876 10.372998 11.369819 11.155312 8.601411 8.774480 7.453152 6.409489 6.153715 4.868491 5.659696 5.936167 1.810386 0.000000 7.840016 3.570069 2.694834 5.704301 4.064480 2.128643 6.069592 12.615365 4.376006 4.700044 6.509630 10.162161 3.234051 11.262068 8.779921 2.732483 6.400832 5.119332 1.102384 13.009455 13.677020 10.484824 10.223952 11.185440 11.251589 8.783135 8.587267 7.454474 6.156918 6.408625 4.868557 5.935618 5.659951 1.810434 1.786133 0.000000 4.740124 9.914989 11.668414 6.935550 9.346767 10.543014 6.892599 2.131852 8.201567 8.127728 6.077757 2.724155 9.507157 2.752532 4.187165 10.538651 6.855157 9.587635 11.929788 1.102833 3.401547 2.863573 2.226526 3.138026 3.761454 4.915416 4.563189 5.855779 7.335675 7.569150 10.680368 9.325988 9.139550 11.952084 12.561585 12.423407 0.000000 5.638617 10.903538 12.099395 7.880864 9.793017 11.245854 7.416534 2.177168 9.006413 8.712318 6.861922 3.495318 10.358423 2.791073 4.752116 11.061536 8.032790 9.810286 12.666453 1.120868 2.810292 4.023261 3.130631 2.607016 3.763997 5.451947 4.758882 7.134080 8.441872 8.859297 10.866278 9.579957 9.196062 12.803573 13.316882 13.043651 1.800995 0.000000 6.312035 11.624692 13.120855 8.594163 10.778955 12.143060 8.323074 2.116370 9.821329 9.626703 7.640315 4.033244 11.164610 3.415960 5.515416 12.037196 8.578760 10.860085 13.558769 1.104257 2.639544 4.079878 3.838389 3.767786 4.204145 6.052332 5.840457 7.579191 9.101324 9.249486 11.940916 10.504252 10.376144 13.630283 14.146993 14.051675 1.780726 1.800406 0.000000 7.035058 12.528100 13.302843 9.405114 10.981732 12.674589 8.623091 2.121328 10.469901 10.001084 8.246263 4.622607 11.882866 3.400584 5.873775 12.337105 9.684643 10.781447 14.140145 2.670724 1.104520 4.645516 4.963064 3.816761 3.580647 6.026031 6.169159 8.789520 10.365496 10.292722 11.811099 10.244823 10.320207 14.365280 14.593518 14.645744 3.645955 3.147618 2.384912 0.000000 6.584589 12.039180 12.380278 8.920809 10.101467 11.949532 7.849111 2.181415 9.854560 9.233340 7.667351 4.278994 11.283635 2.795182 5.262472 11.487371 9.398752 9.766377 13.425799 2.791457 1.120227 4.709866 4.608162 2.692915 2.984996 5.474392 5.246082 8.609944 10.001945 10.133181 10.759352 9.314876 9.172848 13.741780 13.914294 13.819415 3.827127 2.695256 3.069120 1.798954 0.000000 6.283236 11.702155 11.998022 8.595958 9.726756 11.582389 7.492397 2.123447 9.506339 8.870341 7.335740 4.046272 10.932909 2.674559 4.954164 11.110819 9.106063 9.388628 13.056705 3.399415 1.104731 4.140303 4.726048 3.159113 2.314489 4.845055 5.226046 8.342543 9.869978 9.684760 10.379347 8.766590 8.973026 13.382447 13.426492 13.561204 4.231197 3.825655 3.639098 1.786722 1.800542 0.000000 C13H21N5O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.1707999999998 AuxInfo=1/0/N:20,21,17,18,19,12,14,15,9,10,13,11,16,7,8,4,5,6,2,3,1/E:(1,2)/CRV:9.3,10.3,11.3,12.3,13.3,14.2,19.1,20.1/rA:42OO1O1NNNN2NC3C3C3CC3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s5s7s9;s1s4s7;;s2s6s9;s8s12;s1s12;s3s5s6;s4;s5;s6;s8;s8;s12;s12;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7514209 0.1061737 0.0939446 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= 14196 NPrTT= 72135 LenC2= 11317 LenP2D= 35162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.28D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 233 233 233 234 234 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1005.68994971056 -1004.82195133204 0.867998378518 -1005.64298321307 -0.821031881026 -1006.11036430161 -0.467381088543 -1006.12207414407 -0.011709842460 -1006.14773883518 -0.025664691112 -1006.15115981738 -0.003420982202 -1006.15150675364 -0.000346936258 -1006.15154994363 -0.000043189989 -1006.15155304558 -0.000003101953 -1006.15162819439 -0.000075148808 -1006.15162807630 0.000000118091 -1006.15162861071 -0.000000534409 -1006.15162871895 -0.000000108244 -1006.15162876649 -0.000000047542 -1006.15162877200 -0.000000005501 -1006.15162877215 -0.000000000151 -1006.15162877216 -0.000000000014 -1006.15162877217 -0.000000000005 -1006.15162877 19 1.001530962750e+03 -5.696512438891e+03 2.014174468623e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428983. IVT= 212590 IEndB= 212590 NGot= 939524096 MDV= 431192126 LenX= 431192126 LenY= 431128181 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= 31878 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516228862. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 4.04D+02 1.05D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 2.36D+02 2.63D+00. 126 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 7.33D-01 7.11D-02. 126 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 2.61D-04 1.60D-03. 79 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 3.72D-08 2.83D-05. 14 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 3.98D-12 2.35D-07. 2 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 6.98D-16 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 599 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.258 0.369 196.982 -1.738 0.035 112.564 413.660 11.782 404.026 -4.782 4.012 184.868 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3271.100S Sat Jul 8 22:05:06 2017 -18.82416 -18.73978 -18.73970 -14.07839 -14.06461 -14.05347 -14.01123 -13.99747 -10.03635 -10.03339 -10.01485 -9.98571 -9.96974 -9.94984 -9.94305 -9.93252 -9.93124 -9.91806 -9.91623 -9.91572 -9.90868 -1.02009 -0.97989 -0.95278 -0.94404 -0.89168 -0.85375 -0.84337 -0.83507 -0.73810 -0.71787 -0.67270 -0.66743 -0.64705 -0.64380 -0.64214 -0.59552 -0.58476 -0.56540 -0.53652 -0.52998 -0.52224 -0.48902 -0.47322 -0.46353 -0.46104 -0.44785 -0.43049 -0.42928 -0.42008 -0.41451 -0.40596 -0.40220 -0.40197 -0.38072 -0.37838 -0.37257 -0.36957 -0.36490 -0.36225 -0.35111 -0.35024 -0.34600 -0.34080 -0.33831 -0.33153 -0.32899 -0.32003 -0.31544 -0.31053 -0.29988 -0.26942 -0.25578 -0.23769 -0.23376 -0.22649 -0.20902 -0.18651 -0.16826 -0.06193 -0.02415 0.00098 0.02076 0.06363 0.06740 0.07000 0.07721 0.07887 0.08906 0.09354 0.09715 0.10289 0.10497 0.11142 0.11417 0.12695 0.13256 0.13564 0.13986 0.14413 0.15056 0.15537 0.15806 0.16108 0.16642 0.16923 0.17220 0.17726 0.17978 0.18176 0.18222 0.18756 0.19420 0.20044 0.20258 0.20708 0.21121 0.21765 0.21974 0.23005 0.23405 0.24199 0.24418 0.24753 0.25060 0.25576 0.26139 0.26870 0.27087 0.28113 0.28441 0.28643 0.29836 0.30186 0.31006 0.31626 0.32408 0.33193 0.33777 0.34134 0.34576 0.35012 0.35898 0.36628 0.36889 0.37335 0.37931 0.38231 0.39476 0.40115 0.41467 0.42312 0.42658 0.44242 0.45392 0.45516 0.46397 0.47908 0.48647 0.48885 0.49751 0.50727 0.52908 0.53630 0.57457 0.59416 0.59974 0.61808 0.63625 0.64461 0.67090 0.68749 0.69216 0.70383 0.75046 0.76342 0.77355 0.78113 0.78488 0.80713 0.81670 0.82822 0.83153 0.83920 0.84857 0.86377 0.86881 0.88098 0.88891 0.90206 0.90489 0.92154 0.94161 0.94775 0.96177 0.97956 0.99297 1.01169 1.02032 1.02619 1.04059 1.05702 1.06253 1.06856 1.07546 1.08880 1.09694 1.11339 1.11626 1.12564 1.13158 1.13944 1.15099 1.15997 1.17393 1.19425 1.21088 1.23344 1.24848 1.26208 1.27511 1.28677 1.38452 1.43981 1.45283 1.45803 1.51348 1.54578 1.68113 1.72093 1.74652 22.31971 22.39566 22.45590 22.48598 22.53131 22.53564 22.55557 22.56750 22.58787 22.59388 22.60122 22.65346 22.70711 31.47383 31.49368 31.50351 31.52250 31.57002 41.51391 41.55543 41.57144 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.243964 -0.280365 -0.273625 -0.202831 -0.156624 -0.223403 -0.119003 -0.080757 0.123600 0.088608 0.214091 -0.413519 0.161631 -0.332246 -0.269839 0.210018 -0.613906 -0.615448 -0.602014 -0.625917 -0.614181 0.234348 0.222593 0.175460 0.208704 0.230517 0.225266 0.248927 0.256801 0.257522 0.273034 0.243737 0.243466 0.268252 0.248344 0.248197 0.235851 0.186510 0.223323 0.224915 0.188124 0.225802 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 20 21 O O O N N N N N C C C C C C C C C C C C C -0.243964 -0.280365 -0.273625 -0.202831 -0.156624 -0.223403 -0.119003 -0.080757 0.123600 0.088608 0.214091 0.043423 0.161631 0.051918 0.185944 0.210018 0.149344 0.144789 0.162779 0.019767 0.024661 0.00000 2.33874078e+00 1.39103094e-01 2.62095696e-01 2.73258021e+02 3.69378040e-01 1.96981568e+02 -1.73750763e+00 3.54914275e-02 1.12564019e+02 -68.2934 -1.5830 -0.0008 -0.0003 0.0007 5.6147 8.4088 19.8715 33.4941 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -68.2923 19.7776 32.8897 38.2289 64.3193 79.8299 87.2355 90.7089 102.7705 116.6589 120.8002 128.8601 131.5256 149.3752 175.8409 204.0864 229.8757 233.6253 243.5656 248.6649 275.6682 304.3084 320.9794 335.3315 345.1257 359.5084 373.5482 388.3972 408.2805 442.0414 450.4687 484.6322 504.7346 568.6567 641.9968 645.1385 684.0938 702.9446 721.2821 733.6135 756.5276 772.4824 802.7901 819.3028 869.4047 919.4357 956.3553 973.4843 1022.9021 1028.8843 1034.3919 1048.0511 1069.6617 1084.1634 1093.5615 1099.5009 1128.3866 1130.0580 1131.9798 1143.3891 1167.0863 1177.0786 1189.9158 1217.0058 1220.1441 1228.6667 1260.9938 1265.8357 1271.1354 1292.7028 1298.3232 1299.9088 1360.8923 1366.4222 1383.4684 1403.8832 1412.9921 1421.1264 1427.2311 1444.7880 1449.2972 1462.5212 1463.7432 1464.4982 1466.8503 1474.0768 1474.2374 1475.9211 1477.9170 1479.0548 1479.4447 1480.4450 1485.0530 1491.1319 1504.2208 1512.5288 1578.6536 1616.9516 1653.8263 2816.4683 2845.4640 2861.8548 2999.9183 3000.7401 3005.2130 3010.5172 3012.8493 3014.6153 3020.8347 3033.3602 3057.9795 3079.1512 3085.9835 3090.8788 3093.6651 3101.5689 3106.9865 3134.2865 3136.5810 3137.1611 1.0639 4.3641 2.7086 4.6861 3.5116 1.1258 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