Gaussian 09 GINC-KIMIK2026 CBGUSER 000203306 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 276.27099999999984 0 1 AuxInfo=1/0/N:12,13,19,20,21,18,16,17,15,11,14,7,4,10,8,5,6,9,2,3,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,20.2/rA:45SNN2CC3C3CC3C3CC3CCC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s5;s1s5;s6;s1s2s3;s3;s5;s4;s4;s6;s8;s11s15;s8;s14;s10;s10;s17s18;s4;s7;s7;s2;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31249.inp" -scrdir="/scratch/" chk=000203306.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000203306 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 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R44 R45 R46 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 19 19 20 20 20 21 7 9 4 9 25 9 10 12 13 22 6 7 11 8 14 23 24 15 17 19 20 26 16 27 28 29 30 31 32 33 18 34 16 35 36 21 37 21 44 38 39 40 41 42 43 45 1.8209 1.8008 1.4987 1.419 1.0267 1.2827 1.482 1.5313 1.533 1.1301 1.441 1.4922 1.3797 1.4203 1.4317 1.1076 1.1155 1.4311 1.4321 1.535 1.5335 1.1308 1.4224 1.0891 1.0982 1.0959 1.0958 1.0959 1.0953 1.0978 1.3721 1.0958 1.3714 1.0883 1.089 1.3718 1.0884 1.4249 1.0881 1.0971 1.0936 1.0973 1.0937 1.0962 1.0976 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A78 A79 A80 7 4 4 9 9 2 2 2 12 12 13 6 6 7 5 5 8 1 1 1 5 5 23 6 6 15 1 1 2 3 3 3 19 19 20 5 5 16 4 4 4 28 28 29 4 4 4 31 31 32 6 6 18 8 8 16 11 11 15 8 8 21 14 14 21 10 10 10 38 38 39 10 10 10 41 41 42 17 17 18 1 2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 9 9 25 25 10 12 13 22 13 22 22 7 11 11 8 14 14 5 23 24 23 24 24 15 17 17 2 3 3 19 20 26 20 26 26 16 27 27 28 29 30 29 30 30 31 32 33 32 33 33 18 34 34 16 35 35 15 36 36 21 37 37 21 44 44 38 39 40 39 40 40 41 42 43 42 43 43 18 45 45 106.591 117.9501 112.3449 115.5734 125.6285 107.8873 111.7472 107.4916 111.481 109.2388 108.8897 120.675 119.8826 119.4424 118.7999 122.6398 118.5603 106.2358 108.4094 110.768 112.8424 112.6828 105.8942 119.7608 119.4679 120.7713 110.1555 117.1185 132.6055 110.1785 107.1226 110.45 111.6336 108.4931 108.9602 120.8635 120.8376 118.2983 111.2324 112.43 110.873 107.2427 107.5883 107.2357 112.2877 111.3113 111.6368 107.1084 106.8891 107.3169 120.8494 118.8015 120.3479 120.2552 118.7362 121.0086 120.4377 118.6001 120.9621 120.5214 118.5623 120.9164 120.4341 120.7717 118.7942 111.3051 111.3761 111.3008 107.5971 106.9234 108.1352 111.228 111.2493 111.2414 108.2673 107.8622 106.806 120.1668 120.9901 118.8431 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 9 9 9 7 7 9 9 9 25 25 25 4 4 25 25 10 10 9 9 9 2 2 2 13 13 13 22 22 22 2 2 2 12 12 12 22 22 22 7 7 11 11 6 6 6 11 11 11 6 6 7 7 5 5 14 14 5 5 8 8 6 6 17 17 6 6 15 15 3 3 3 20 20 20 26 26 26 3 3 3 19 19 19 26 26 26 5 5 27 27 6 6 34 34 8 8 35 35 8 8 37 37 14 14 44 44 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 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 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 7 7 7 9 9 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 6 6 6 6 7 7 7 7 7 7 11 11 11 11 8 8 8 8 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 16 16 16 16 18 18 18 18 16 16 16 16 21 21 21 21 21 21 21 21 5 23 24 2 3 12 13 22 12 13 22 1 3 1 3 1 2 19 20 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 8 14 8 14 1 23 24 1 23 24 16 27 16 27 15 17 15 17 18 34 18 34 16 35 16 35 21 37 21 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 15 36 15 36 21 44 21 44 11 36 11 36 18 45 18 45 17 45 17 45 -127.411 111.0517 -4.728 -165.2842 11.2292 -167.3799 69.7304 -49.6866 54.3375 -68.5522 172.0308 -132.4494 51.7682 4.5242 -171.2582 -177.5054 -1.9542 75.753 -162.6318 -44.0949 53.4987 -66.7935 173.1754 176.551 56.2589 -63.7723 -63.0623 176.6455 56.6143 60.5888 -179.3339 -59.4352 -60.2314 59.8459 179.7445 179.1771 -60.7457 59.153 179.8968 -0.0276 -0.019 -179.9433 93.4531 -147.889 -28.0122 -86.6308 32.0271 151.9038 -0.1236 -179.8447 179.9596 0.2385 0.1228 -179.8644 -179.9497 0.063 179.8807 -0.5181 -0.0438 179.5574 -0.0855 179.8809 179.9015 -0.132 -0.0359 179.9866 179.977 -0.0005 57.958 178.0319 -61.2125 -60.9362 59.1378 179.8933 178.9835 -60.9425 59.8131 -179.253 59.9601 -58.9861 -58.5573 -179.3441 61.7096 61.2481 -59.5387 -178.485 0.1639 -179.812 179.8919 -0.0839 -0.0038 179.9379 -179.5989 0.3428 -0.0569 179.9184 179.9774 -0.0473 -0.0122 -179.9987 179.9648 -0.0217 0.0324 -179.9808 -179.9104 0.0764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 270 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 45 45 45 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= 15931 NPrTT= 79118 LenC2= 13987 LenP2D= 43102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.16D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00267 0.00297 0.00323 0.00349 0.00395 0.00689 0.00742 0.00796 0.00973 0.01502 0.01661 0.01685 0.01711 0.01729 0.01888 0.01938 0.01969 0.01992 0.02073 0.02090 0.02103 0.02117 0.02168 0.02229 0.02238 0.02278 0.02798 0.04026 0.04496 0.04629 0.04963 0.05213 0.05479 0.05504 0.05516 0.05547 0.05596 0.05618 0.05638 0.05649 0.05829 0.06412 0.07150 0.07581 0.11818 0.13791 0.14816 0.15426 0.15723 0.15905 0.15975 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16006 0.16007 0.16028 0.16061 0.16081 0.16105 0.16654 0.16777 0.17841 0.18360 0.20265 0.21737 0.22009 0.22116 0.22525 0.22764 0.23538 0.24418 0.24616 0.24934 0.24967 0.25392 0.28699 0.29008 0.29085 0.29293 0.29585 0.30371 0.30622 0.31842 0.32163 0.32772 0.33007 0.33882 0.33938 0.33950 0.33993 0.34024 0.34102 0.34120 0.34135 0.34152 0.34198 0.34201 0.34353 0.34405 0.34637 0.34918 0.34933 0.34993 0.34999 0.35016 0.35048 0.36653 0.37483 0.38752 0.39706 0.39962 0.40579 0.41269 0.41397 0.43177 0.44016 0.47807 0.48634 0.49069 0.49931 0.54185 0.78377 RFO step: Lambda=-6.06565832D-08. 1 2 0.00135054 0.00000097 0.00000048 0.00000008 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 R44 R45 R46 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 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 3.61570 3.56553 2.81067 2.63620 1.93674 2.44742 2.80616 2.91348 2.92440 2.09256 2.73632 2.85089 2.65113 2.74164 2.71330 2.08006 2.09258 2.71077 2.71100 2.92960 2.91296 2.10442 2.69940 2.07292 2.08777 2.09236 2.08527 2.08893 2.08928 2.08722 2.64177 2.07263 2.63557 2.07259 2.07025 2.63798 2.07294 2.70310 2.07147 2.08850 2.08954 2.08815 2.08971 2.08714 2.08798 2.07095 1.74753 2.19103 2.01702 2.01711 2.20954 1.88631 1.94904 1.89375 1.95120 1.88583 1.89594 2.12487 2.08034 2.07791 2.07710 2.13649 2.06960 1.96427 1.85351 1.78339 1.94034 1.99075 1.92131 2.08854 2.08260 2.11203 1.90071 2.07450 2.30782 1.93108 1.88508 1.93865 1.94149 1.88796 1.87935 2.12348 2.07989 2.07981 1.94046 1.93388 1.92394 1.89560 1.88957 1.87865 1.93001 1.92771 1.93756 1.89306 1.88247 1.89161 2.10580 2.08749 2.08989 2.10192 2.07614 2.10512 2.09499 2.08635 2.10185 2.10889 2.07162 2.10267 2.10745 2.09109 2.08464 1.91727 1.92866 1.94608 1.89029 1.88419 1.89591 1.93577 1.93025 1.92102 1.89673 1.89704 1.88181 2.09203 2.10012 2.09103 -2.28390 1.87243 -0.14121 -2.80423 0.35391 -3.12037 1.00967 -1.07951 0.39832 -1.75483 2.43918 -2.57596 0.54607 0.18852 -2.97264 -2.96209 0.20064 1.14036 -3.01401 -0.95676 1.01368 -1.09618 3.10927 -3.11767 1.05566 -1.02207 -1.03230 3.14103 1.06329 1.12923 -3.05832 -0.95957 -0.98668 1.10896 -3.07548 -3.06608 -0.97043 1.12831 3.13074 -0.00704 0.00213 -3.13565 1.35259 -2.85377 -0.66886 -1.80196 0.27486 2.45977 -0.00244 3.14142 -3.13141 0.01245 0.00023 -3.13679 3.13816 0.00113 3.13523 -0.00609 -0.00257 3.13930 -0.00238 3.14093 3.13457 -0.00530 0.00022 3.13966 -3.13674 0.00270 1.03823 3.12287 -1.04985 -1.05713 1.02751 3.13798 -3.11777 -1.03313 1.07734 3.12129 1.01560 -1.06191 -1.03950 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0.00007 0.00012 -0.00005 0.00001 0.00007 -0.00004 0.00001 0.00000 0.00002 -0.00006 0.00004 0.00007 -0.00004 -0.00011 -0.00053 -0.00019 0.00135 0.00143 0.00144 0.00084 0.00093 0.00093 0.00032 -0.00009 0.00084 0.00043 -0.00104 -0.00060 -0.00014 -0.00032 -0.00005 -0.00031 -0.00027 -0.00032 -0.00042 -0.00039 -0.00043 -0.00044 -0.00040 -0.00045 -0.00067 -0.00070 -0.00064 -0.00059 -0.00062 -0.00056 -0.00061 -0.00064 -0.00058 -0.00004 -0.00019 -0.00018 -0.00033 -0.00017 -0.00006 -0.00009 -0.00004 0.00008 0.00005 0.00013 0.00004 0.00000 -0.00009 0.00011 0.00008 0.00026 0.00023 -0.00003 -0.00006 -0.00018 -0.00021 0.00000 0.00009 0.00003 0.00012 -0.00012 -0.00001 -0.00015 -0.00004 -0.00022 -0.00026 -0.00022 -0.00010 -0.00014 -0.00010 -0.00023 -0.00027 -0.00023 0.00006 0.00013 0.00009 -0.00020 -0.00013 -0.00017 -0.00016 -0.00010 -0.00014 -0.00002 0.00014 0.00007 0.00023 0.00002 -0.00007 0.00005 -0.00004 -0.00005 -0.00021 -0.00014 -0.00030 -0.00004 -0.00003 -0.00016 -0.00015 0.00009 0.00008 0.00019 0.00018 -0.00008 0.00011 -0.00010 0.00008 -0.00001 -0.00004 0.00005 -0.00002 0.00011 0.00005 -0.00009 0.00006 0.00007 0.00009 -0.00001 0.00002 -0.00011 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00004 0.00000 0.00006 0.00001 0.00000 0.00006 0.00001 0.00000 0.00000 0.00001 -0.00005 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00014 0.00017 -0.00001 -0.00006 -0.00007 -0.00001 -0.00006 0.00007 -0.00003 0.00004 0.00000 -0.00009 0.00003 0.00006 0.00002 -0.00004 0.00002 -0.00010 0.00011 0.00003 0.00013 -0.00014 -0.00001 -0.00004 -0.00005 0.00009 -0.00014 0.00004 0.00009 -0.00016 0.00004 0.00008 -0.00008 -0.00001 0.00014 -0.00004 -0.00002 0.00006 -0.00005 0.00003 -0.00004 -0.00002 0.00004 0.00004 -0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00004 0.00003 -0.00006 0.00003 0.00002 0.00001 -0.00003 0.00000 0.00005 -0.00005 0.00002 0.00001 -0.00003 -0.00004 -0.00003 0.00008 -0.00007 -0.00012 -0.00002 0.00006 0.00005 0.00011 -0.00003 0.00001 0.00006 -0.00003 0.00000 -0.00001 0.00002 -0.00006 0.00003 0.00015 -0.00002 -0.00006 -0.00078 -0.00042 0.00164 0.00172 0.00171 0.00136 0.00145 0.00144 0.00059 0.00016 0.00087 0.00045 -0.00093 -0.00047 0.00005 -0.00012 0.00012 -0.00030 -0.00026 -0.00031 -0.00040 -0.00036 -0.00041 -0.00040 -0.00036 -0.00041 -0.00057 -0.00060 -0.00055 -0.00050 -0.00053 -0.00048 -0.00052 -0.00055 -0.00050 0.00000 -0.00018 -0.00014 -0.00031 -0.00026 -0.00010 -0.00013 -0.00012 0.00003 0.00001 0.00013 0.00003 0.00000 -0.00010 0.00007 0.00005 0.00024 0.00021 0.00000 -0.00004 -0.00017 -0.00021 0.00001 0.00009 0.00003 0.00011 -0.00012 0.00000 -0.00014 -0.00003 -0.00011 -0.00015 -0.00011 0.00001 -0.00004 0.00000 -0.00011 -0.00016 -0.00012 0.00006 0.00011 0.00008 -0.00016 -0.00011 -0.00015 -0.00014 -0.00009 -0.00012 -0.00005 0.00010 0.00006 0.00021 0.00003 -0.00008 0.00006 -0.00004 -0.00002 -0.00018 -0.00010 -0.00025 -0.00003 -0.00001 -0.00015 -0.00013 0.00008 0.00006 0.00018 0.00016 3.61561 3.56563 2.81057 2.63629 1.93673 2.44739 2.80621 2.91346 2.92451 2.09261 2.73623 2.85095 2.65120 2.74172 2.71329 2.08008 2.09247 2.71075 2.71100 2.92958 2.91294 2.10441 2.69941 2.07291 2.08777 2.09236 2.08526 2.08894 2.08927 2.08723 2.64180 2.07262 2.63563 2.07260 2.07025 2.63804 2.07294 2.70310 2.07147 2.08851 2.08950 2.08814 2.08971 2.08715 2.08798 2.07095 1.74767 2.19120 2.01701 2.01705 2.20947 1.88630 1.94898 1.89382 1.95117 1.88586 1.89594 2.12478 2.08037 2.07797 2.07712 2.13644 2.06962 1.96417 1.85362 1.78342 1.94047 1.99060 1.92129 2.08851 2.08255 2.11212 1.90057 2.07454 2.30791 1.93092 1.88511 1.93874 1.94142 1.88795 1.87948 2.12344 2.07987 2.07987 1.94041 1.93391 1.92391 1.89559 1.88962 1.87869 1.92999 1.92773 1.93755 1.89304 1.88247 1.89165 2.10583 2.08743 2.08993 2.10194 2.07614 2.10510 2.09499 2.08640 2.10180 2.10891 2.07163 2.10264 2.10741 2.09106 2.08472 1.91720 1.92854 1.94606 1.89035 1.88424 1.89602 1.93574 1.93026 1.92108 1.89670 1.89704 1.88180 2.09206 2.10007 2.09106 -2.28375 1.87241 -0.14127 -2.80501 0.35349 -3.11873 1.01139 -1.07779 0.39968 -1.75338 2.44062 -2.57537 0.54623 0.18940 -2.97219 -2.96301 0.20018 1.14040 -3.01413 -0.95665 1.01338 -1.09644 3.10897 -3.11807 1.05530 -1.02248 -1.03270 3.14067 1.06289 1.12865 -3.05892 -0.96012 -0.98718 1.10844 -3.07595 -3.06660 -0.97099 1.12781 3.13074 -0.00722 0.00199 -3.13597 1.35233 -2.85387 -0.66899 -1.80209 0.27489 2.45978 -0.00232 3.14144 -3.13141 0.01235 0.00031 -3.13675 3.13840 0.00135 3.13523 -0.00613 -0.00274 3.13909 -0.00237 3.14102 3.13460 -0.00519 0.00011 3.13966 -3.13688 0.00267 1.03812 3.12271 -1.04996 -1.05713 1.02747 3.13798 -3.11789 -1.03329 1.07722 3.12135 1.01571 -1.06183 -1.03967 3.13788 1.06033 1.02620 -1.07944 3.12620 0.00026 3.14136 3.13969 -0.00239 0.00267 -3.14042 -3.13915 0.00094 0.00211 -3.13898 -3.14131 0.00078 -0.00023 3.14050 -3.13975 0.00098 -0.00116 3.14129 -3.14126 0.00119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000010 0.005065 0.001351 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.249130e-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 R44 R45 R46 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 19 19 20 20 20 21 7 9 4 9 25 9 10 12 13 22 6 7 11 8 14 23 24 15 17 19 20 26 16 27 28 29 30 31 32 33 18 34 16 35 36 21 37 21 44 38 39 40 41 42 43 45 1.9133 1.8868 1.4873 1.395 1.0249 1.2951 1.485 1.5417 1.5475 1.1073 1.448 1.5086 1.4029 1.4508 1.4358 1.1007 1.1073 1.4345 1.4346 1.5503 1.5415 1.1136 1.4285 1.0969 1.1048 1.1072 1.1035 1.1054 1.1056 1.1045 1.398 1.0968 1.3947 1.0968 1.0955 1.396 1.097 1.4304 1.0962 1.1052 1.1057 1.105 1.1058 1.1045 1.1049 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A78 A79 A80 7 4 4 9 9 2 2 2 12 12 13 6 6 7 5 5 8 1 1 1 5 5 23 6 6 15 1 1 2 3 3 3 19 19 20 5 5 16 4 4 4 28 28 29 4 4 4 31 31 32 6 6 18 8 8 16 11 11 15 8 8 21 14 14 21 10 10 10 38 38 39 10 10 10 41 41 42 17 17 18 1 2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 9 9 25 25 10 12 13 22 13 22 22 7 11 11 8 14 14 5 23 24 23 24 24 15 17 17 2 3 3 19 20 26 20 26 26 16 27 27 28 29 30 29 30 30 31 32 33 32 33 33 18 34 34 16 35 35 15 36 36 21 37 37 21 44 44 38 39 40 39 40 40 41 42 43 42 43 43 18 45 45 100.1261 125.537 115.5668 115.5722 126.5973 108.0773 111.6717 108.5039 111.7956 108.0499 108.6293 121.7459 119.1947 119.0553 119.0089 122.4116 118.5792 112.5447 106.1984 102.1808 111.1736 114.0615 110.0827 119.6647 119.3242 121.0106 108.9028 118.86 132.2284 110.6427 108.0069 111.0767 111.2393 108.1723 107.6786 121.6663 119.1692 119.1644 111.1803 110.8032 110.2339 108.61 108.2645 107.6385 110.5813 110.4496 111.0143 108.4644 107.8574 108.381 120.6534 119.6046 119.742 120.4313 118.9539 120.6147 120.0338 119.539 120.4271 120.8305 118.6953 120.4741 120.7479 119.8108 119.4413 109.8515 110.5043 111.5022 108.3055 107.956 108.6277 110.9114 110.595 110.0666 108.6745 108.6923 107.8197 119.8647 120.3282 119.8071 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 7 7 9 9 9 25 25 25 4 4 25 25 10 10 9 9 9 2 2 2 13 13 13 22 22 22 2 2 2 12 12 12 22 22 22 7 7 11 11 6 6 6 11 11 11 6 6 7 7 5 5 14 14 5 5 8 8 6 6 17 17 6 6 15 15 3 3 3 20 20 20 26 26 26 3 3 3 19 19 19 26 26 26 5 5 27 27 6 6 34 34 8 8 35 35 8 8 37 37 14 14 44 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 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 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 7 7 7 9 9 4 4 4 4 4 4 9 9 9 9 9 9 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 6 6 6 6 7 7 7 7 7 7 11 11 11 11 8 8 8 8 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 16 16 16 16 18 18 18 18 16 16 16 16 21 21 21 21 21 21 21 5 23 24 2 3 12 13 22 12 13 22 1 3 1 3 1 2 19 20 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 8 14 8 14 1 23 24 1 23 24 16 27 16 27 15 17 15 17 18 34 18 34 16 35 16 35 21 37 21 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 15 36 15 36 21 44 21 44 11 36 11 36 18 45 18 45 17 45 17 -130.858 107.2824 -8.0908 -160.6707 20.2773 -178.7838 57.8497 -61.8511 22.8221 -100.5444 139.7548 -147.5914 31.2874 10.8017 -170.3195 -169.7151 11.4961 65.3376 -172.6899 -54.8186 58.0793 -62.8064 178.1482 -178.6293 60.485 -58.5605 -59.1466 179.9677 60.9223 64.6999 -175.2286 -54.9792 -56.5327 63.5388 -176.2118 -175.6733 -55.6018 64.6476 179.3782 -0.4034 0.1219 -179.6597 77.4978 -163.5087 -38.3229 -103.2449 15.7485 140.9344 -0.14 179.9898 -179.4165 0.7134 0.0134 -179.7251 179.8035 0.0649 179.6355 -0.349 -0.147 179.8685 -0.1366 179.9622 179.5975 -0.3038 0.0127 179.8895 -179.7222 0.1546 59.4859 178.9271 -60.1517 -60.5693 58.8719 179.7931 -178.6353 -59.1942 61.727 178.8368 58.1896 -60.8432 -59.5591 179.7937 60.761 58.8047 -61.8425 179.1247 0.0176 179.9809 179.8878 -0.1489 0.1516 -179.9283 -179.8639 0.0562 0.1226 -179.8404 -179.9778 0.0592 -0.0114 179.9381 -179.8861 0.0635 -0.0711 179.9792 -179.9915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 276.27099999999984 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4.295217 7.417102 7.438506 6.803324 4.922235 2.803803 1.104911 6.186656 4.895218 4.885451 3.285428 5.908700 3.083331 6.786647 7.007945 7.533168 7.383925 6.485343 6.218671 4.884107 3.465881 8.367600 8.401567 7.832980 2.599581 3.154368 3.818919 1.796341 1.785380 0.000000 5.328147 6.065387 4.414286 6.361971 4.687129 3.454751 5.049590 3.939618 5.054500 4.960921 5.900982 7.803587 5.517299 2.163223 5.374083 6.195752 3.433192 1.096174 6.455801 4.458433 2.188408 6.520442 6.118257 4.589392 6.708479 5.072703 6.834654 8.496001 7.948995 8.263594 5.700172 6.074452 4.453694 2.487023 5.984582 7.273917 4.345757 6.671282 7.034835 7.021596 5.223629 3.443114 4.721983 0.000000 6.860911 8.177109 6.641320 8.623491 5.404814 3.957151 6.349552 3.456836 7.128471 7.371937 6.191681 9.982402 7.718706 3.445027 4.661430 5.892409 2.166723 2.192157 8.810251 6.803812 1.095902 8.913144 7.347681 6.189878 8.648075 7.563161 7.272956 10.694987 9.956331 10.492257 7.667588 8.303499 6.730405 4.346013 4.811387 6.819664 2.505654 8.882590 9.444050 9.362408 7.568595 5.817635 6.854295 2.513979 0.000000 0.4562616 0.1517092 0.1409863 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= 260 262 262 262 262 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15931 NPrTT= 79118 LenC2= 13890 LenP2D= 42663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.35D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 261 261 261 261 261 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1206.21614716892 -1206.25157030277 -0.035423133843 -1206.51761240968 -0.266042106909 -1205.58524663353 0.932365776148 -1206.58018461829 -0.994937984762 -1206.67493000748 -0.094745389192 -1206.67502996145 -0.000099953967 -1206.67550151146 -0.000471550012 -1206.67554206387 -0.000040552414 -1206.67554487728 -0.000002813410 -1206.67543145960 0.000113417683 -1206.67543198581 -0.000000526210 -1206.67543180211 0.000000183703 -1206.67543252906 -0.000000726953 -1206.67543256324 -0.000000034182 -1206.67543256476 -0.000000001513 -1206.67543256490 -0.000000000145 -1206.67543256492 -0.000000000020 -1206.67543256496 -0.000000000040 -1206.67543256 19 1.202183550730e+03 -6.410296682117e+03 2.208542359591e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284364. IVT= 234100 IEndB= 234100 NGot= 939524096 MDV= 308756681 LenX= 308756681 LenY= 308685484 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.02696702e-01 6.64421084e-02 -4.79481417e-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 43 44 45 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005581900 0.034782037 -0.009257784 -0.003548992 -0.016277658 -0.008910126 0.003867645 -0.020062852 -0.005399046 0.007314496 -0.004792023 0.006345329 -0.001695540 -0.012914177 0.003577877 0.010641457 -0.000448594 0.006062588 -0.004986649 -0.019116260 0.022270813 -0.015122537 0.001863854 -0.008527222 0.011302762 0.010058310 0.008012446 -0.002125358 0.000418165 -0.005533553 -0.010178043 0.008726322 0.001152243 0.005976115 -0.003514662 0.002410095 -0.005197392 -0.004311487 -0.002917595 0.010975539 0.010310331 0.014803926 -0.004054828 -0.011055203 -0.010361344 0.001480332 0.013987740 0.009869289 -0.008371672 0.012822921 0.004086703 -0.003844733 -0.011334304 -0.010411613 0.003535626 0.004045955 0.002007583 0.000096591 -0.001411807 -0.001123369 0.007318575 -0.014120600 -0.005674945 -0.000645059 0.018098572 -0.003283371 -0.001771651 0.002146447 -0.004279738 0.004192755 0.009695920 -0.005039252 -0.001757346 0.001443051 0.002505083 -0.005660189 -0.006682072 0.010575174 0.003082790 0.002047378 0.003970942 0.001202315 -0.001420156 0.004001473 -0.003809438 0.006790323 -0.002001959 0.002639801 -0.002076021 -0.005065480 0.000018407 0.007544944 0.000998657 0.004739433 -0.002934117 -0.004744833 -0.004014729 -0.003098411 0.001579260 0.000783298 -0.000445046 -0.002548095 -0.004994899 0.000543599 -0.002565663 -0.003539210 0.003244483 0.000277223 -0.004963349 0.000520296 -0.002551666 -0.004804249 -0.001178231 0.003488518 0.005061234 -0.006147610 -0.001555103 0.002342857 0.004779401 -0.001257842 0.005683781 -0.005938752 -0.001052130 -0.002820765 0.000630129 -0.005349368 -0.001315596 0.001854593 0.005393759 0.003750144 -0.003990995 -0.000385840 -0.002365631 -0.003083733 -0.003592045 0.034782037 0.007510858 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1206.69579803016 -1206.69581396035 -0.000015930198 -1206.69581370433 0.000000256025 -1206.69581403546 -0.000000331132 -1206.69581405646 -0.000000021003 -1206.69581405975 -0.000000003285 -1206.69581406005 -0.000000000298 -1206.69581406009 -0.000000000042 -1206.69581406007 0.000000000017 -1206.69581406 9 1.201310704870e+03 -6.358782280821e+03 2.183347672328e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284364. IVT= 234100 IEndB= 234100 NGot= 939524096 MDV= 308756681 LenX= 308756681 LenY= 308685484 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= 35511 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 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 V V V V V V V V V V V V -88.073986 -14.021556 -13.972718 -9.985518 -9.952707 -9.933204 -9.915659 -9.910408 -9.906994 -9.905935 -9.902267 -9.899208 -9.898184 -9.898017 -9.897633 -9.896650 -9.895294 -9.891915 -9.887673 -9.883251 -9.875791 -7.674997 -5.698246 -5.693340 -5.684502 -0.878688 -0.811110 -0.786152 -0.740397 -0.728005 -0.711530 -0.692356 -0.671551 -0.661479 -0.641932 -0.632233 -0.613050 -0.594152 -0.555706 -0.546714 -0.543167 -0.539900 -0.512523 -0.505701 -0.452261 -0.445741 -0.444945 -0.443869 -0.433289 -0.417742 -0.399484 -0.394607 -0.387159 -0.382704 -0.373191 -0.365901 -0.363850 -0.359339 -0.352217 -0.349568 -0.343466 -0.340013 -0.335852 -0.332241 -0.326645 -0.322526 -0.316907 -0.312591 -0.309221 -0.302293 -0.289325 -0.285427 -0.283722 -0.274928 -0.274409 -0.238710 -0.213182 -0.200154 -0.197309 -0.186872 -0.181575 -0.064498 -0.032777 -0.013986 -0.008467 0.009749 0.037549 0.060462 0.063115 0.079181 0.087277 0.094516 0.100414 0.111906 0.116771 0.121067 0.126022 0.127937 0.132848 0.137479 0.138534 0.140080 0.145912 0.147651 0.153608 0.155959 0.158179 0.163438 0.165938 0.170389 0.175473 0.181268 0.185242 0.194122 0.196707 0.203773 0.206976 0.210617 0.216091 0.222790 0.229472 0.234331 0.237923 0.252295 0.256745 0.258311 0.261695 0.262306 0.268822 0.275457 0.280854 0.287526 0.292541 0.299333 0.302115 0.310041 0.318562 0.328258 0.331315 0.332889 0.335902 0.338287 0.345731 0.348527 0.354676 0.360830 0.363085 0.368692 0.374334 0.380194 0.383560 0.384813 0.392046 0.394553 0.399770 0.406595 0.413173 0.414250 0.415967 0.424696 0.435120 0.439476 0.442901 0.449460 0.451921 0.455865 0.475101 0.475188 0.486423 0.491052 0.509525 0.516989 0.528519 0.558525 0.566613 0.581331 0.595633 0.601239 0.609298 0.615196 0.623501 0.634232 0.638747 0.647172 0.657744 0.680879 0.716133 0.724294 0.728421 0.750293 0.760502 0.781553 0.793740 0.815883 0.830748 0.833887 0.851181 0.872177 0.885191 0.894040 0.922064 0.928470 0.950043 0.961572 0.967661 0.978494 0.984144 0.995555 1.003024 1.014674 1.021859 1.026181 1.051515 1.056448 1.069931 1.084513 1.092449 1.110251 1.113007 1.130633 1.134171 1.141774 1.160401 1.163762 1.182313 1.188755 1.196579 1.220265 1.224700 1.249767 1.260313 1.278281 1.287856 1.308666 1.334572 1.359931 1.422926 1.463077 1.487901 1.532147 1.567558 5.162464 5.172638 5.264058 7.466703 22.290271 22.429724 22.486985 22.501459 22.528414 22.572044 22.590065 22.621772 22.623598 22.624934 22.645724 22.647450 22.655395 22.688762 22.711457 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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 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74107 1.22730 0.97839 1.00751 1.07499 0.87371 1.79299 1.79790 1.80375 0.21187 0.21153 0.21055 0.62707 0.68538 0.76104 0.47665 0.63139 0.77000 1.15919 0.83112 0.82189 0.72367 1.00498 0.96759 1.12675 0.16375 0.15930 0.39293 1.15957 0.83055 0.85766 0.73030 1.08435 0.92919 0.95643 0.26004 -0.09232 0.31707 1.17439 0.81419 0.73513 0.53931 0.81936 0.90394 0.85074 0.04104 0.09365 0.06433 1.17439 0.81389 0.75523 0.37877 0.88892 0.84204 0.85069 -0.13932 0.00803 -0.04761 1.17435 0.81373 0.75080 0.51332 0.90740 0.84349 0.85218 -0.17365 0.09029 0.05677 1.17431 0.81405 0.71024 0.91156 0.86103 0.92289 0.86689 0.10747 0.27433 0.24895 1.17436 0.81382 0.75597 0.43824 0.90933 0.84382 0.85245 -0.29796 0.07150 0.02817 1.17445 0.81437 0.76615 0.45546 0.82106 0.89850 0.80779 0.12752 0.08683 0.20703 1.17440 0.81417 0.73560 0.55559 0.83804 0.83138 0.90628 0.09100 0.03705 0.11613 1.17439 0.81404 0.75256 0.55551 0.91144 0.84099 0.85876 0.09247 0.20062 0.23852 1.17424 0.81430 0.72339 0.70921 0.89738 0.88686 0.92754 0.18578 0.17722 0.22988 1.17426 0.81433 0.72650 0.68409 0.91795 0.92016 0.86899 0.19731 0.22036 0.13860 1.17437 0.81389 0.75377 0.57763 0.95211 0.82236 0.83998 0.18407 0.11843 0.13717 1.17438 0.81401 0.75280 0.56156 0.92459 0.83625 0.85152 0.16923 0.18171 0.18800 1.17440 0.81414 0.75341 0.52358 0.91336 0.84449 0.85241 0.06320 0.17800 0.12806 1.17438 0.81401 0.75187 0.55580 0.93096 0.83785 0.84407 0.19772 0.17135 0.15849 1.17441 0.81411 0.75371 0.53322 0.90959 0.84495 0.85084 0.05544 0.19060 0.14842 1.17427 0.81432 0.72680 0.68415 0.89981 0.92188 0.88146 0.20409 0.21468 0.16437 1.17427 0.81426 0.72696 0.68898 0.90610 0.87265 0.92392 0.19102 0.14843 0.24009 1.17441 0.81415 0.75403 0.53108 0.90710 0.84349 0.85472 -0.00425 0.17802 0.19262 0.51914 0.25968 0.51291 0.21018 0.49489 0.18514 0.49461 0.19836 0.51914 0.28758 0.51668 0.25066 0.50937 0.25674 0.50894 0.27899 0.50937 0.26445 0.50871 0.27614 0.50969 0.27821 0.51011 0.24873 0.50791 0.19333 0.51605 0.24775 0.51648 0.25854 0.51631 0.24994 0.50844 0.26834 0.50993 0.28109 0.51170 0.25911 0.51069 0.29303 0.51057 0.26771 0.50901 0.27425 0.51675 0.26129 0.51656 0.25951 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 43 44 45 S N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.116915 -0.351164 -0.032853 -0.036087 0.474982 0.171312 -0.891728 0.410298 -0.159144 -0.099628 -0.439286 -0.725795 -0.662548 -0.373784 -0.454058 -0.245050 -0.436491 -0.275292 -0.685817 -0.686684 -0.245356 0.221181 0.276912 0.319972 0.307033 0.193274 0.232654 0.233885 0.212066 0.226180 0.215150 0.212093 0.241157 0.298758 0.236206 0.224981 0.233755 0.223218 0.208981 0.229193 0.196282 0.221714 0.216733 0.221953 0.223926 0.00000 1.35595422e+00 2.75803106e-02 -2.70999700e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4465 0.0701 -0.6888 3.5153 -109.6341 -132.3221 -130.7864 0.5047 -4.1264 4.7324 14.6135 -8.0746 -6.5389 0.5047 -4.1264 4.7324 -93.2368 -58.0501 -43.5940 -25.8736 7.0248 -49.7316 -42.0612 -19.8545 -18.7145 -28.1782 -7419.1844 -1950.4748 -1497.7715 -37.9559 40.4766 -17.7739 -106.5552 80.7231 -85.5451 -1607.0182 -1582.3569 -526.7274 2.8433 9.6142 -9.5130 0 -1206.6958141 4.123E-9 1.619E-5 10.864762,-6.003241,-4.861521,0.3752601,-3.0678804,3.518458 C01 [X(C18H24N2S1)] 1.3559542 0.0275803 -0.2709997 @ -0.000033349 0.000002091 -0.000000393 0.000021347 0.000001027 -0.000052366 -0.000007243 0.000034710 0.000030186 -0.000002621 0.000033375 0.000048054 -0.000004491 -0.000036046 -0.000034888 0.000038574 0.000008916 0.000033634 0.000022210 -0.000003797 0.000012920 -0.000051141 0.000008138 -0.000015729 0.000021895 -0.000050643 0.000020292 0.000017948 -0.000033382 -0.000047822 -0.000023608 0.000027406 0.000010166 0.000004282 -0.000001567 -0.000008144 -0.000006084 -0.000002484 -0.000024323 0.000004531 0.000009943 0.000003199 0.000011347 -0.000009412 -0.000020437 0.000011094 0.000002881 0.000025840 -0.000002090 0.000011733 0.000014134 -0.000006101 -0.000018044 -0.000019017 0.000014923 0.000002978 0.000010177 0.000005157 0.000011588 0.000009877 0.000019787 -0.000002265 -0.000008324 0.000004986 -0.000021481 0.000004619 0.000004247 -0.000004130 0.000009013 -0.000019535 0.000021091 -0.000009309 -0.000003566 -0.000013609 0.000013008 0.000006566 0.000003809 0.000008555 0.000004040 -0.000008070 0.000004348 -0.000003455 -0.000000346 0.000006250 0.000001816 0.000002446 0.000006584 -0.000002113 -0.000000546 0.000007762 -0.000001057 0.000006378 0.000003245 0.000001009 0.000008749 0.000003054 -0.000002777 0.000003404 -0.000000384 -0.000000270 0.000010063 0.000001644 -0.000004070 0.000000089 0.000003267 -0.000004236 0.000000992 -0.000005095 -0.000000342 0.000003293 -0.000007101 -0.000008656 -0.000004489 -0.000001515 -0.000016101 -0.000002771 -0.000012910 -0.000005940 -0.000003627 -0.000001563 0.000000007 -0.000003487 -0.000005563 -0.000002795 -0.000003092 -0.000005244 -0.000002707 -0.000006439 -0.000004428 0.000005087 0.000009357 -0.000002274 -0.000006506 0.000005266 -0.000003001 276.27099999999984 AuxInfo=1/0/N:12,13,19,20,21,18,16,17,15,11,14,7,4,10,8,5,6,9,2,3,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,20.2/rA:45SNN2CC3C3CC3C3CC3CCC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s5;s1s5;s6;s1s2s3;s3;s5;s4;s4;s6;s8;s11s15;s8;s14;s10;s10;s17s18;s4;s7;s7;s2;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000203306 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H24N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.27099999999984 0 1 AuxInfo=1/0/N:12,13,19,20,21,18,16,17,15,11,14,7,4,10,8,5,6,9,2,3,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,20.2/rA:45SNN2CC3C3CC3C3CC3CCC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s5;s1s5;s6;s1s2s3;s3;s5;s4;s4;s6;s8;s11s15;s8;s14;s10;s10;s17s18;s4;s7;s7;s2;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14360.inp" -scrdir="/scratch/" chk=000203306-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 000203306 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 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 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 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000139 0.000043 0.065551 0.025728 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.716891e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1767.4281175984 266 612 266 81 81 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 45 45 45 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 0 0 0 276.27099999999984 AuxInfo=1/0/N:12,13,19,20,21,18,16,17,15,11,14,7,4,10,8,5,6,9,2,3,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,20.2/rA:45SNN2CC3C3CC3C3CC3CCC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s5;s1s5;s6;s1s2s3;s3;s5;s4;s4;s6;s8;s11s15;s8;s14;s10;s10;s17s18;s4;s7;s7;s2;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.685423 0.000000 2.756135 2.460074 0.000000 4.066989 1.487344 3.193317 0.000000 2.854862 5.314064 4.092440 6.560377 0.000000 3.566702 5.708626 4.258361 6.735164 1.447996 0.000000 1.913343 4.139726 2.989827 5.463006 1.508626 2.582904 0.000000 4.843816 7.063782 5.682730 8.053889 2.497811 1.450811 3.896927 0.000000 1.886797 1.395018 1.295122 2.563243 4.092612 4.464500 2.913812 5.870816 0.000000 4.193307 3.129974 1.484954 3.285349 5.445254 5.500910 4.346064 6.882360 2.485075 0.000000 3.763884 6.388021 5.390321 7.722235 1.402915 2.458990 2.509955 2.836217 5.266207 6.747637 0.000000 4.990651 2.451994 4.624576 1.541745 7.711035 8.007079 6.582326 9.296395 3.804326 4.706804 8.750794 0.000000 4.458896 2.511375 3.563282 1.547525 6.643570 6.497289 5.828848 7.679099 3.139151 3.708210 7.878980 2.558037 0.000000 3.631393 5.154013 3.485230 5.935396 2.527252 1.435817 3.012203 2.481818 3.922506 4.547387 3.789353 7.323116 5.521181 0.000000 5.418188 7.896328 6.680246 9.023986 2.863036 2.494517 4.370797 1.434479 6.737334 7.956753 2.445390 10.168948 8.778397 3.794170 0.000000 4.980527 7.609390 6.561168 8.881500 2.472400 2.859527 3.840554 2.455514 6.488366 7.900660 1.428461 9.929250 8.866352 4.294599 1.394684 0.000000 5.849728 7.777006 6.317113 8.571347 3.806613 2.490302 5.072949 1.434602 6.623396 7.363638 4.270758 9.866999 7.960238 2.840281 2.497252 3.769541 0.000000 4.881632 6.101368 4.456475 6.637079 3.799285 2.462236 4.410107 2.843487 4.983284 5.267414 4.920770 8.048068 5.932194 1.397963 4.277940 5.123233 2.446105 0.000000 4.767200 3.468706 2.496317 3.677141 6.203243 6.552005 4.884649 7.976424 3.128455 1.550278 7.362452 4.778310 4.592393 5.808511 8.902380 8.639073 8.619101 6.675506 0.000000 5.129690 4.579650 2.448763 4.717030 5.624733 5.438822 4.788834 6.690969 3.704946 1.541472 6.940428 6.178441 4.835343 4.377977 7.841182 7.947745 6.997543 4.860216 2.551649 0.000000 5.871017 7.371673 5.819893 7.958020 4.308924 2.861331 5.281293 2.461603 6.262035 6.683053 5.121559 9.317603 7.194513 2.458681 3.773932 4.917044 1.395958 1.430420 8.063275 6.216781 0.000000 4.638475 2.117497 3.115271 1.107336 6.928295 7.094263 5.745524 8.460713 2.878713 2.715779 8.141216 2.158965 2.171599 6.206149 9.478418 9.340842 8.954909 6.883872 2.901427 4.132102 8.270134 0.000000 2.459166 4.577771 3.663015 5.984309 2.164977 3.480251 1.100722 4.651314 3.499596 4.902366 2.613388 6.965025 6.569010 4.070014 4.852225 4.034708 5.931157 5.462979 5.121533 5.404887 6.267374 6.223114 0.000000 2.404409 3.961134 2.226147 5.127992 2.205538 2.827402 1.107343 4.232010 2.604740 3.430466 3.380692 6.393695 5.486569 2.791352 4.942366 4.610201 5.216293 4.123672 4.033977 3.722608 5.179753 5.221741 1.809659 0.000000 2.606715 1.024876 3.294640 2.139689 5.438169 5.975201 4.307750 7.269594 2.056871 4.112485 6.348998 2.510710 3.108896 5.622709 7.961801 7.566241 8.074507 6.631095 4.322254 5.545143 7.805332 2.939863 4.620961 4.381546 0.000000 4.653329 3.069658 2.152808 2.721257 6.172771 6.096736 5.142054 7.434585 2.824624 1.113609 7.509990 4.139101 2.931878 5.010827 8.584607 8.617702 7.785931 5.545865 2.172633 2.158436 6.975448 2.060095 5.775277 4.318138 4.093932 0.000000 3.872231 6.465288 5.682754 7.884110 2.161377 3.453511 2.694543 3.933066 5.441555 7.025337 1.096939 8.794190 8.235393 4.682575 3.430715 2.184254 5.367637 5.903119 7.424361 7.349410 6.195590 8.294705 2.344246 3.653432 6.320992 7.835338 0.000000 5.176667 2.700338 4.871343 2.197361 7.933976 8.402781 6.679704 9.742225 4.039362 4.908697 8.897076 1.104801 3.523258 7.823397 10.529179 10.155828 10.431819 8.675397 4.633030 6.431590 9.963665 2.504795 6.893934 6.507145 2.631929 4.508568 8.811481 0.000000 4.886716 2.734255 5.082924 2.194423 7.664121 7.966917 6.653193 9.173898 4.078176 5.430028 8.615103 1.107228 2.822868 7.390720 9.974990 9.728270 9.755744 8.111740 5.634424 6.884612 9.286983 3.090139 7.047659 6.634444 2.435193 4.914313 8.655744 1.796466 0.000000 5.998433 3.418390 5.352405 2.184362 8.648347 8.836456 7.548061 10.106768 4.693228 5.201133 9.741124 1.103480 2.797247 8.035316 11.052964 10.891481 10.571118 8.630147 5.286048 6.587304 9.912421 2.501583 7.978973 7.278647 3.592313 4.450194 9.832777 1.789529 1.784394 0.000000 4.382348 2.817081 4.158945 2.195333 6.621385 6.466269 5.947108 7.545141 3.494888 4.598272 7.765949 2.789121 1.105412 5.616627 8.575853 8.673694 7.824333 6.009156 5.496739 5.710256 7.146011 3.095321 6.702346 5.797710 3.087759 3.942237 8.132402 3.816192 2.600334 3.110068 0.000000 5.557165 3.464543 4.413315 2.193796 7.680232 7.452772 6.871902 8.600736 4.147126 4.245402 8.942945 2.842907 1.105602 6.379718 9.755921 9.907235 8.768191 6.635234 5.063619 5.258553 7.889792 2.485725 7.613440 6.453021 4.060202 3.273420 9.320418 3.843217 3.226911 2.633339 1.794000 0.000000 4.189396 2.748133 2.949518 2.200149 5.990555 5.690715 5.285590 6.856890 2.848377 3.134755 7.298251 3.519710 1.104510 4.593306 8.038414 8.228550 7.059047 4.921719 4.318483 4.031668 6.221125 2.552522 6.131742 4.839375 3.505259 2.436158 7.759203 4.371753 3.817346 3.827073 1.786247 1.792327 0.000000 3.073987 4.219857 2.399364 4.976374 2.766863 2.195550 2.653291 3.478539 2.955178 3.468405 4.158821 6.407182 4.695702 1.096787 4.684291 4.951057 3.936986 2.162992 4.734189 3.456322 3.450592 5.168913 3.716234 2.161431 4.796713 3.958830 4.871667 6.866938 6.578872 7.115390 4.935280 5.564519 3.776598 0.000000 6.466682 8.929746 7.721466 10.022253 3.959792 3.482951 5.467528 2.187214 7.790147 8.972746 3.445871 11.160265 9.693489 4.666506 1.096767 2.169336 2.717971 4.907149 9.959304 8.787318 4.109073 10.496205 5.926522 6.021293 8.981830 9.572146 4.342546 11.555851 10.928280 12.025551 9.445490 10.645297 8.939310 5.632750 0.000000 5.799665 8.470351 7.535768 9.791205 3.453661 3.954895 4.697001 3.452588 7.400617 8.883330 2.187179 10.765758 9.836924 5.390105 2.166319 1.095531 4.660411 6.194219 9.533357 8.957839 5.894563 10.272479 4.696334 5.526993 8.344809 9.625752 2.503138 10.939051 10.521382 11.758260 9.605397 10.894273 9.245616 6.029041 2.508049 0.000000 6.828507 8.825563 7.412153 9.621141 4.679477 3.478341 6.037042 2.184628 7.692569 8.456007 4.898593 10.889126 8.967423 3.937209 2.713534 4.102762 1.096950 3.446438 9.708795 8.050349 2.169145 10.030882 6.828361 6.244698 9.081123 8.869970 5.976050 11.468466 10.731234 11.589318 8.776582 9.758063 8.079492 5.033931 2.471605 4.809374 0.000000 4.751722 4.018541 2.746402 4.536776 5.836851 6.331123 4.498690 7.738784 3.430185 2.188253 6.888997 5.612581 5.474988 5.770160 8.550940 8.186361 8.490392 6.750022 1.105188 2.801319 8.070917 3.891295 4.563726 3.640348 4.756128 3.092772 6.869351 5.370009 6.387990 6.227558 6.294833 6.051655 5.127831 4.761760 9.612717 9.023956 9.558501 0.000000 5.852686 4.356287 3.455225 4.260693 7.216351 7.479009 5.940126 8.876712 4.152158 2.197023 8.393062 5.258155 5.105018 6.639706 9.853757 9.643651 9.428024 7.376765 1.105740 2.797952 8.775351 3.294760 6.176250 5.035133 5.231693 2.508089 8.473712 5.097300 6.223082 5.569770 6.106082 5.363275 4.861497 5.576654 10.892756 10.549360 10.512408 1.792136 0.000000 4.548623 2.866444 2.776759 3.081576 6.426138 6.903659 5.018235 8.351456 2.928552 2.209115 7.520894 3.941089 4.287807 6.249589 9.210473 8.852382 9.073290 7.194378 1.105000 3.520559 8.578156 2.375154 5.170674 4.357415 3.600780 2.539287 7.485144 3.641471 4.806334 4.517156 5.119260 4.788403 4.271258 5.166696 10.287491 9.705974 10.165624 1.787581 1.795617 0.000000 6.158017 5.299009 3.422791 5.198575 6.718852 6.509043 5.863228 7.721443 4.610969 2.194495 8.021333 6.575969 5.325598 5.409336 8.890295 9.020408 7.944454 5.752969 2.807387 1.105826 7.082354 4.433945 6.421157 4.788555 6.297112 2.496015 8.410069 6.799339 7.391246 6.835085 6.299299 5.547271 4.601171 4.522746 9.813925 10.025198 8.973987 3.162623 2.599200 3.824289 0.000000 5.166506 4.840411 2.689144 4.935867 5.424352 4.964600 4.844332 6.105639 3.901783 2.189461 6.786014 6.458766 4.713008 3.737764 7.362158 7.650215 6.227135 3.970469 3.514648 1.104470 5.317054 4.517881 5.631881 3.840476 5.788903 2.510758 7.345409 6.874752 7.056035 6.840217 5.493774 5.127758 3.748321 2.942540 8.245316 8.704134 7.259612 3.811055 3.813891 4.370959 1.795783 0.000000 5.121753 5.025726 2.702953 5.429146 5.205485 5.146207 4.392570 6.377939 3.972459 2.183056 6.427068 6.865076 5.684014 4.295217 7.417101 7.438506 6.803323 4.922235 2.803804 1.104911 6.186655 4.895218 4.885450 3.285428 5.908699 3.083331 6.786646 7.007945 7.533167 7.383926 6.485343 6.218671 4.884106 3.465880 8.367599 8.401567 7.832980 2.599581 3.154368 3.818919 1.796342 1.785380 0.000000 5.328146 6.065387 4.414286 6.361971 4.687130 3.454752 5.049590 3.939618 5.054500 4.960920 5.900982 7.803587 5.517299 2.163223 5.374084 6.195751 3.433192 1.096174 6.455801 4.458433 2.188408 6.520441 6.118257 4.589392 6.708479 5.072703 6.834654 8.496001 7.948995 8.263595 5.700172 6.074452 4.453694 2.487023 5.984582 7.273917 4.345757 6.671283 7.034835 7.021596 5.223629 3.443114 4.721983 0.000000 6.860910 8.177108 6.641320 8.623490 5.404813 3.957150 6.349551 3.456836 7.128471 7.371936 6.191680 9.982401 7.718706 3.445026 4.661429 5.892409 2.166722 2.192156 8.810250 6.803811 1.095901 8.913143 7.347681 6.189877 8.648074 7.563160 7.272955 10.694986 9.956331 10.492257 7.667587 8.303498 6.730404 4.346013 4.811386 6.819664 2.505653 8.882589 9.444049 9.362408 7.568594 5.817635 6.854294 2.513978 0.000000 C18H24N2S 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 0 0 0 276.27099999999984 AuxInfo=1/0/N:12,13,19,20,21,18,16,17,15,11,14,7,4,10,8,5,6,9,2,3,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,20.2/rA:45SNN2CC3C3CC3C3CC3CCC3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;;s5;s1s5;s6;s1s2s3;s3;s5;s4;s4;s6;s8;s11s15;s8;s14;s10;s10;s17s18;s4;s7;s7;s2;s10;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s19;s19;s19;s20;s20;s20;s18;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4562616 0.1517092 0.1409863 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= 15931 NPrTT= 79118 LenC2= 13890 LenP2D= 42663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.35D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 261 261 261 261 261 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1206.25806925942 -1206.21658175168 0.041487507744 -1206.49672905588 -0.280147304202 -1205.79358736554 0.703141690339 -1206.63653395958 -0.842946594032 -1206.69403388598 -0.057499926406 -1206.69523332619 -0.001199440207 -1206.69550710997 -0.000273783780 -1206.69556486957 -0.000057759605 -1206.69556844687 -0.000003577293 -1206.69577473273 -0.000206285867 -1206.69577456827 0.000000164459 -1206.69577514159 -0.000000573319 -1206.69577540006 -0.000000258470 -1206.69577545835 -0.000000058291 -1206.69577545994 -0.000000001589 -1206.69577546015 -0.000000000210 -1206.69577546018 -0.000000000029 -1206.69577546020 -0.000000000014 -1206.69577546 19 1.201310879908e+03 -6.358782649649e+03 2.183347876683e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284808. IVT= 234544 IEndB= 234544 NGot= 939524096 MDV= 308756237 LenX= 308756237 LenY= 308685040 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= 35511 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640063480. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 5.41D+02 1.33D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.41D+02 1.83D+00. 135 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 5.71D-01 5.97D-02. 135 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 1.26D-04 1.24D-03. 78 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 2.77D-08 1.49D-05. 7 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 2.16D-12 2.08D-07. 2 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 1.24D-15 3.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 627 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.507 -15.223 241.150 -2.422 -20.033 169.142 506.238 -47.732 506.920 -7.903 -53.898 296.416 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4687.600S Mon Nov 6 18:34:08 2017 -88.07400 -14.02154 -13.97272 -9.98553 -9.95270 -9.93320 -9.91566 -9.91041 -9.90699 -9.90593 -9.90227 -9.89920 -9.89818 -9.89801 -9.89763 -9.89665 -9.89529 -9.89191 -9.88767 -9.88325 -9.87579 -7.67501 -5.69826 -5.69335 -5.68451 -0.87868 -0.81110 -0.78615 -0.74040 -0.72800 -0.71153 -0.69235 -0.67155 -0.66148 -0.64193 -0.63223 -0.61305 -0.59415 -0.55570 -0.54671 -0.54317 -0.53990 -0.51252 -0.50570 -0.45226 -0.44574 -0.44494 -0.44387 -0.43329 -0.41774 -0.39949 -0.39460 -0.38716 -0.38270 -0.37319 -0.36590 -0.36385 -0.35934 -0.35221 -0.34957 -0.34346 -0.34001 -0.33585 -0.33224 -0.32664 -0.32252 -0.31690 -0.31259 -0.30922 -0.30229 -0.28932 -0.28543 -0.28372 -0.27493 -0.27441 -0.23871 -0.21318 -0.20015 -0.19731 -0.18688 -0.18158 -0.06450 -0.03278 -0.01399 -0.00846 0.00974 0.03755 0.06046 0.06312 0.07918 0.08729 0.09452 0.10042 0.11192 0.11678 0.12107 0.12602 0.12794 0.13285 0.13748 0.13853 0.14008 0.14592 0.14765 0.15361 0.15597 0.15818 0.16343 0.16594 0.17039 0.17548 0.18127 0.18525 0.19414 0.19672 0.20378 0.20698 0.21062 0.21609 0.22279 0.22948 0.23433 0.23791 0.25229 0.25674 0.25832 0.26170 0.26232 0.26880 0.27546 0.28089 0.28756 0.29255 0.29935 0.30211 0.31009 0.31857 0.32825 0.33132 0.33291 0.33592 0.33829 0.34574 0.34854 0.35468 0.36084 0.36307 0.36869 0.37435 0.38021 0.38357 0.38480 0.39204 0.39456 0.39976 0.40660 0.41315 0.41431 0.41598 0.42469 0.43511 0.43949 0.44290 0.44944 0.45191 0.45588 0.47511 0.47519 0.48643 0.49103 0.50952 0.51699 0.52850 0.55852 0.56661 0.58136 0.59562 0.60123 0.60930 0.61520 0.62350 0.63424 0.63875 0.64718 0.65771 0.68087 0.71615 0.72430 0.72843 0.75030 0.76050 0.78154 0.79369 0.81588 0.83076 0.83389 0.85116 0.87217 0.88518 0.89403 0.92206 0.92849 0.95004 0.96157 0.96768 0.97850 0.98414 0.99560 1.00303 1.01467 1.02186 1.02617 1.05151 1.05645 1.06993 1.08451 1.09246 1.11024 1.11301 1.13065 1.13418 1.14178 1.16041 1.16376 1.18231 1.18875 1.19657 1.22023 1.22471 1.24976 1.26034 1.27828 1.28787 1.30868 1.33460 1.35994 1.42291 1.46308 1.48789 1.53216 1.56753 5.16246 5.17263 5.26406 7.46670 22.29027 22.42972 22.48699 22.50147 22.52842 22.57205 22.59007 22.62178 22.62360 22.62494 22.64572 22.64746 22.65540 22.68877 22.71146 22.73334 22.78485 22.80808 31.50827 31.58075 191.71698 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 43 44 45 S N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.117144 -0.351115 -0.032838 -0.035941 0.475036 0.171297 -0.891823 0.410289 -0.159496 -0.099683 -0.439157 -0.725929 -0.662495 -0.373945 -0.454081 -0.245067 -0.436475 -0.275346 -0.685700 -0.686618 -0.245292 0.221155 0.276928 0.320002 0.306996 0.193312 0.232598 0.233898 0.212083 0.226213 0.215123 0.212078 0.241138 0.298837 0.236225 0.224988 0.233747 0.223203 0.208976 0.229165 0.196258 0.221704 0.216719 0.222000 0.223888 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 S N N C C C C C C C C C C C C C C C C C C 0.117144 -0.044120 -0.032838 0.185214 0.475036 0.171297 -0.294892 0.410289 -0.159496 0.093629 -0.206558 -0.053735 0.005843 -0.075108 -0.217856 -0.020079 -0.202728 -0.053346 -0.024357 -0.051937 -0.021404 0.00000 -1.36412894e+00 6.70525874e-02 -2.16209979e-01 3.01507349e+02 -1.52225496e+01 2.41150164e+02 -2.42160379e+00 -2.00325909e+01 1.69142243e+02 -13.4001 -5.5798 -0.0015 0.0008 0.0017 4.4295 16.8727 26.7311 39.0491 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6858 26.6240 39.0342 48.5321 74.0582 81.7063 93.5077 110.3641 115.8673 126.2685 161.1945 179.3606 194.0112 207.3064 214.8312 239.1687 251.1237 265.3701 283.9537 308.8152 313.2139 354.4815 386.4990 405.3571 419.3282 425.2719 432.7561 456.3915 472.1252 484.9245 499.3598 503.0391 510.3366 539.5930 581.3460 622.9041 631.2798 681.2529 700.3563 752.1994 768.6636 785.8227 792.8987 810.3975 823.3129 845.8116 864.0677 890.1906 904.9068 911.0907 917.0227 921.5727 924.8377 941.1606 943.8545 953.8533 971.2726 985.8419 1010.6034 1021.8240 1044.5312 1079.6930 1096.3682 1132.1925 1135.9048 1145.5717 1149.1373 1163.4274 1167.4377 1176.1686 1184.0751 1186.1585 1202.9462 1234.8334 1239.9469 1258.0076 1290.8847 1291.7155 1311.5720 1325.9363 1345.9353 1376.2750 1377.2239 1381.0568 1392.8580 1393.5499 1407.2710 1422.2605 1445.9902 1450.5827 1455.3460 1457.3165 1464.5027 1466.4773 1468.8766 1471.2293 1475.4088 1479.3994 1486.6830 1487.4981 1519.8955 1588.1782 1597.5168 1633.6567 1661.0002 2920.9498 2974.4052 2977.1838 2978.5571 2980.4729 2982.3428 2994.9084 3072.4051 3076.9210 3080.2192 3081.8337 3083.6705 3084.2747 3087.5150 3089.9010 3096.1012 3106.6824 3116.6026 3117.9302 3125.2752 3132.9563 3153.5157 3154.9471 3492.0428 4.2476 4.3663 4.4935 2.7024 3.4605 4.5483 3.7499 3.5380 3.7232 3.9711 4.4722 4.1622 3.3859 1.0369 1.0419 1.6743 1.1027 2.0775 2.9741 2.7446 2.9728 3.3122 2.6918 3.3540 3.7369 3.5872 2.9648 2.0148 3.2937 4.7568 1.9289 2.3968 5.0073 4.3726 5.3104 4.2769 5.3300 3.4142 5.0426 1.3334 3.2338 4.5708 1.7600 4.6127 1.8916 2.9289 3.6142 1.6485 1.8789 2.1685 1.2005 1.2576 1.5158 1.5863 1.5720 1.6635 1.3555 1.3906 1.3099 3.4495 2.4005 2.2399 1.6928 2.1074 2.1953 2.1904 1.3948 1.1831 1.9688 1.1559 1.2405 2.1301 3.0867 1.3674 1.4501 2.0718 1.3464 1.7280 1.4246 1.2670 1.3137 1.2147 1.2113 2.2223 1.2216 1.2151 2.8902 5.6265 2.1570 1.2863 2.4408 1.0508 1.0869 1.0512 1.0519 1.0595 1.1528 1.0795 1.0508 1.0543 3.4233 7.4327 5.2067 6.2934 7.8450 1.0813 1.0651 1.0372 1.0349 1.0365 1.0355 1.0822 1.0991 1.1002 1.1004 1.1001 1.1000 1.0996 1.0997 1.0994 1.0993 1.0910 1.0864 1.0872 1.0913 1.0939 1.0997 1.0995 1.0764 0.0007 0.0018 0.0040 0.0038 0.0112 0.0179 0.0193 0.0254 0.0295 0.0373 0.0685 0.0789 0.0751 0.0263 0.0283 0.0564 0.0410 0.0862 0.1413 0.1542 0.1718 0.2452 0.2369 0.3247 0.3871 0.3822 0.3271 0.2473 0.4326 0.6590 0.2834 0.3573 0.7684 0.7501 1.0574 0.9777 1.2515 0.9336 1.4573 0.4445 1.1257 1.6630 0.6519 1.7848 0.7555 1.2345 1.5898 0.7697 0.9065 1.0605 0.5948 0.6293 0.7639 0.8279 0.8251 0.8917 0.7534 0.7963 0.7882 2.1221 1.5431 1.5385 1.1988 1.5916 1.6689 1.6936 1.0852 0.9435 1.5809 0.9421 1.0247 1.7658 2.6317 1.2285 1.3135 1.9318 1.3219 1.6988 1.4438 1.3124 1.4022 1.3556 1.3537 2.4974 1.3964 1.3903 3.3723 6.7057 2.6572 1.5946 3.0459 1.3148 1.3735 1.3320 1.3373 1.3512 1.4786 1.3920 1.3684 1.3745 4.6593 11.0457 7.8290 9.8959 12.7522 5.4355 5.5521 5.4165 5.4096 5.4248 5.4266 5.7191 6.1131 6.1369 6.1510 6.1562 6.1625 6.1631 6.1766 6.1846 6.2086 6.2040 6.2173 6.2271 6.2801 6.3260 6.4432 6.4478 7.7335 0.7673 0.2632 0.7548 0.1200 0.8796 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