Gaussian 09 GINC-KIMIK2025 CBGUSER 000289824 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 372.2673999999997 0 1 AuxInfo=1/0/N:22,24,23,25,18,20,19,21,10,11,16,17,14,15,12,13,26,27,8,9,6,7,4,5,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1/rA:43SOOO1O1O1O1NNCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;;s8;s9;s1;s1;s8;s9;s2s10;s3s11;s12;s13;s12;s13;s14s18;s15s19;s14s20;s15s21;s2s6s8;s3s7s9;s10;s10;s11;s11;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12546.inp" -scrdir="/scratch/" chk=000289824.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 000289824 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 32 16 16 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 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 1 1 2 2 3 3 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 25 4 5 12 13 16 26 17 27 26 27 10 14 26 11 15 27 16 28 29 17 30 31 18 20 19 21 22 24 23 25 32 33 34 35 22 36 23 37 24 38 25 39 40 41 42 43 1.4571 1.4571 1.7334 1.7334 1.4632 1.3876 1.4631 1.3876 1.2003 1.2003 1.4921 1.4201 1.4253 1.4921 1.4201 1.4253 1.5389 1.1116 1.1118 1.5389 1.1116 1.1118 1.3996 1.397 1.3996 1.397 1.4117 1.412 1.4117 1.412 1.1028 1.1026 1.1028 1.1026 1.3913 1.0963 1.3913 1.0963 1.3945 1.0982 1.3945 1.0982 1.0953 1.0953 1.0852 1.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 12 16 17 10 10 14 11 11 15 8 8 8 16 16 28 9 9 9 17 17 30 1 1 18 1 1 19 8 8 22 9 9 23 2 2 2 10 10 32 3 3 3 11 11 34 12 12 22 13 13 23 12 12 24 13 13 25 14 14 18 15 15 19 14 14 20 15 15 21 2 2 6 3 3 7 1 1 1 1 1 1 2 3 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 5 12 13 12 13 13 26 27 14 26 26 15 27 27 16 28 29 28 29 29 17 30 31 30 31 31 18 20 20 19 21 21 22 24 24 23 25 25 10 32 33 32 33 33 11 34 35 34 35 35 22 36 36 23 37 37 24 38 38 25 39 39 18 40 40 19 41 41 20 42 42 21 43 43 6 8 8 7 9 9 120.0493 107.4425 108.3552 108.3545 107.4423 104.0807 111.352 111.3521 122.6275 110.8998 126.4652 122.6268 110.8997 126.466 103.0767 110.6329 110.6888 112.1645 112.2104 108.0517 103.0768 110.6327 110.6886 112.1646 112.2106 108.0518 120.4356 119.9045 119.6393 120.4367 119.904 119.6387 119.9141 119.8895 120.1963 119.9153 119.8886 120.196 106.1294 105.3104 105.2703 114.1777 114.1975 110.8145 106.1295 105.3106 105.2704 114.1776 114.1975 110.8143 120.7244 120.0429 119.2295 120.7247 120.0429 119.2292 120.8604 119.8199 119.3173 120.8607 119.8193 119.3175 119.3911 120.7562 119.8511 119.3911 120.7564 119.8509 119.1649 121.6833 119.1509 119.1651 121.6829 119.1511 121.4633 108.5393 129.9964 121.4629 108.5392 129.997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 4 4 5 5 13 13 4 4 5 5 12 12 26 26 26 16 16 27 27 27 17 17 14 14 14 26 26 26 10 10 26 26 10 10 14 14 15 15 15 27 27 27 11 11 27 27 11 11 15 15 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 1 1 20 20 1 1 18 18 1 1 21 21 1 1 19 19 8 8 24 24 8 8 22 22 9 9 25 25 9 9 23 23 12 12 36 36 13 13 37 37 12 12 38 38 13 13 39 39 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 26 26 17 17 17 27 27 10 10 10 10 10 10 14 14 14 14 26 26 26 26 11 11 11 11 11 11 15 15 15 15 27 27 27 27 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 18 20 18 20 18 20 19 21 19 21 19 21 10 32 33 6 8 11 34 35 7 9 16 28 29 16 28 29 22 24 22 24 2 6 2 6 17 30 31 17 30 31 23 25 23 25 3 7 3 7 2 32 33 2 32 33 2 32 33 3 34 35 3 34 35 3 34 35 22 36 22 36 24 38 24 38 23 37 23 37 25 39 25 39 18 40 18 40 20 42 20 42 19 41 19 41 21 43 21 43 14 40 14 40 15 41 15 41 14 42 14 42 15 43 15 43 -162.5398 15.8015 -31.4489 146.8925 82.6814 -98.9773 -31.4667 146.8741 -162.558 15.7828 82.6639 -98.9953 0.5243 -120.8891 121.9402 179.9921 -0.3206 0.5249 -120.8885 121.9409 179.9925 -0.3211 -178.7335 61.1794 -58.5652 0.3323 -119.7549 120.5006 176.8444 -3.0858 -2.0704 177.9995 -0.0272 179.6246 178.9945 -1.3537 -178.7336 61.1792 -58.5651 0.3325 -119.7547 120.501 176.8439 -3.086 -2.0713 177.9989 -0.0269 179.6238 178.995 -1.3542 -0.4978 115.0415 -115.9988 118.531 -125.9297 3.0301 -119.6155 -4.0762 124.8835 -0.4982 115.0412 -115.9994 118.5304 -125.9301 3.0293 -119.6159 -4.0764 124.883 -179.8572 0.7966 1.7971 -177.5491 179.9998 -0.5736 -1.6456 177.781 -179.8592 0.7948 1.7956 -177.5503 -179.9981 -0.5714 -1.644 177.7827 179.7453 -0.7194 -0.3248 179.2106 -179.5965 0.7561 0.4736 -179.1738 179.7466 -0.7184 -0.3237 179.2112 -179.5977 0.7546 0.4727 -179.1751 -0.816 179.6444 178.5355 -1.0041 -0.8158 179.645 178.5355 -1.0038 0.5168 -179.8268 -178.9127 0.7438 0.5164 -179.8269 -178.9132 0.7436 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 258 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 43 43 43 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= 19701 NPrTT= 101190 LenC2= 15034 LenP2D= 45893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.80D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00128 0.00481 0.00611 0.01000 0.01066 0.01187 0.01251 0.01291 0.01428 0.01770 0.01772 0.01817 0.01883 0.01913 0.01969 0.02038 0.02046 0.02070 0.02096 0.02115 0.02125 0.02127 0.02142 0.02147 0.02152 0.02159 0.02354 0.03881 0.03946 0.04306 0.04342 0.05309 0.05364 0.05468 0.05689 0.05858 0.06172 0.07936 0.07981 0.08955 0.09114 0.09855 0.10247 0.11162 0.11586 0.11763 0.11901 0.12411 0.13354 0.15692 0.15811 0.15993 0.15994 0.15997 0.16000 0.16030 0.16097 0.18232 0.18639 0.21703 0.22002 0.22516 0.22554 0.22986 0.23108 0.23993 0.24224 0.24350 0.24420 0.24864 0.24924 0.24964 0.25003 0.25356 0.27671 0.27979 0.28442 0.32063 0.32150 0.32215 0.32416 0.32426 0.32440 0.32563 0.33359 0.33373 0.33380 0.33401 0.33568 0.33878 0.33887 0.34068 0.34091 0.34182 0.34534 0.35364 0.35378 0.35695 0.36214 0.37246 0.39013 0.40730 0.40897 0.40946 0.41420 0.41942 0.43258 0.43623 0.44782 0.44854 0.45047 0.45433 0.46006 0.46119 0.46129 0.46750 0.46875 0.48719 0.55867 0.92831 0.98481 1.04677 RFO step: Lambda=-2.74062151D-08. 1 2 0.00054183 0.00000014 0.00000008 0.00000003 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 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 3.09760 3.09760 3.57164 3.57163 2.80924 2.67422 2.80923 2.67421 2.34878 2.34878 2.79529 2.68633 2.66952 2.79528 2.68635 2.66955 2.92807 2.09171 2.08538 2.92807 2.09171 2.08538 2.65306 2.64837 2.65305 2.64837 2.69500 2.69241 2.69502 2.69240 2.08472 2.07800 2.08472 2.07799 2.66012 2.06912 2.66012 2.06912 2.66211 2.06933 2.66210 2.06933 2.06223 2.06222 2.06597 2.06598 2.15779 1.85266 1.86588 1.86588 1.85265 1.84877 1.90710 1.90711 2.13173 1.95165 2.19444 2.13161 1.95163 2.19459 1.78448 1.93017 1.94144 1.96146 1.94636 1.89869 1.78449 1.93016 1.94142 1.96145 1.94639 1.89869 2.07762 2.06026 2.14394 2.07764 2.06024 2.14394 2.11817 2.07637 2.08848 2.11831 2.07624 2.08847 1.83355 1.88101 1.87970 1.96034 1.97946 1.92325 1.83354 1.88102 1.87969 1.96035 1.97945 1.92325 2.07478 2.10111 2.10693 2.07478 2.10111 2.10693 2.06502 2.09726 2.12058 2.06502 2.09725 2.12058 2.09169 2.09035 2.10114 2.09169 2.09037 2.10112 2.10214 2.11054 2.07051 2.10215 2.11052 2.07052 2.13836 1.89059 2.25419 2.13830 1.89059 2.25426 -2.77734 0.30968 -0.44412 2.64290 1.52627 -1.66990 -0.44413 2.64286 -2.77735 0.30964 1.52627 -1.66992 0.28426 -1.80921 2.39931 3.01360 -0.13749 0.28423 -1.80926 2.39927 3.01353 -0.13741 -3.00298 1.18838 -0.92352 0.24386 -1.84797 2.32332 3.07420 -0.04777 -0.18783 2.97339 -0.07748 3.05378 -3.10927 0.02199 -3.00284 1.18852 -0.92336 0.24395 -1.84788 2.32343 3.07408 -0.04779 -0.18791 2.97341 -0.07759 3.05383 -3.10941 0.02202 -0.30835 1.73160 -2.35663 1.76146 -2.48177 -0.28682 -2.38434 -0.34438 1.85057 -0.30839 1.73158 -2.35664 1.76142 -2.48180 -0.28683 -2.38436 -0.34440 1.85056 3.11186 -0.00100 0.02761 -3.08525 -3.11006 0.00437 -0.02527 3.08916 3.11183 -0.00103 0.02760 -3.08526 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0.00004 0.00002 0.00001 -0.00003 -0.00001 -0.00004 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00003 -0.00002 -0.00007 0.00001 0.00002 0.00005 0.00006 -0.00005 -0.00010 0.00004 -0.00001 0.00006 0.00006 -0.00002 -0.00002 -0.00002 0.00003 -0.00001 0.00004 -0.00004 0.00001 -0.00002 0.00003 -0.00004 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 3.09760 3.09761 3.57159 3.57159 2.80925 2.67422 2.80925 2.67422 2.34874 2.34874 2.79529 2.68635 2.66958 2.79530 2.68634 2.66957 2.92801 2.09171 2.08537 2.92802 2.09171 2.08537 2.65306 2.64837 2.65306 2.64837 2.69503 2.69239 2.69502 2.69239 2.08472 2.07800 2.08472 2.07800 2.66012 2.06912 2.66012 2.06912 2.66212 2.06933 2.66211 2.06933 2.06222 2.06223 2.06597 2.06597 2.15773 1.85267 1.86595 1.86595 1.85265 1.84868 1.90710 1.90711 2.13166 1.95162 2.19452 2.13171 1.95163 2.19447 1.78449 1.93014 1.94144 1.96146 1.94638 1.89867 1.78449 1.93015 1.94145 1.96145 1.94639 1.89868 2.07766 2.06022 2.14393 2.07768 2.06020 2.14394 2.11824 2.07629 2.08849 2.11819 2.07633 2.08849 1.83355 1.88101 1.87972 1.96037 1.97945 1.92320 1.83355 1.88102 1.87973 1.96038 1.97944 1.92320 2.07478 2.10114 2.10690 2.07477 2.10114 2.10691 2.06503 2.09723 2.12060 2.06503 2.09723 2.12060 2.09168 2.09035 2.10114 2.09169 2.09034 2.10115 2.10213 2.11056 2.07050 2.10212 2.11057 2.07050 2.13834 1.89057 2.25423 2.13836 1.89057 2.25420 -2.77779 0.30921 -0.44459 2.64241 1.52579 -1.67040 -0.44459 2.64240 -2.77777 0.30921 1.52581 -1.67039 0.28426 -1.80925 2.39932 3.01361 -0.13741 0.28424 -1.80927 2.39930 3.01359 -0.13741 -3.00293 1.18843 -0.92344 0.24400 -1.84783 2.32349 3.07438 -0.04754 -0.18776 2.97351 -0.07762 3.05372 -3.10931 0.02203 -3.00292 1.18845 -0.92343 0.24398 -1.84784 2.32347 3.07435 -0.04760 -0.18774 2.97349 -0.07760 3.05376 -3.10933 0.02203 -0.30843 1.73154 -2.35674 1.76136 -2.48186 -0.28695 -2.38444 -0.34447 1.85044 -0.30841 1.73157 -2.35671 1.76138 -2.48183 -0.28692 -2.38442 -0.34444 1.85046 3.11188 -0.00099 0.02765 -3.08523 -3.11006 0.00434 -0.02528 3.08912 3.11185 -0.00103 0.02762 -3.08525 -3.11003 0.00438 -0.02526 3.08915 -3.12924 0.01652 -0.00745 3.13831 3.13203 -0.00966 0.00977 -3.13192 -3.12923 0.01653 -0.00741 3.13835 3.13201 -0.00967 0.00972 -3.13197 -0.01059 3.12681 3.10219 -0.04360 -0.01060 3.12681 3.10218 -0.04360 0.00608 -3.13543 -3.10794 0.03375 0.00609 -3.13541 -3.10794 0.03375 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000008 0.002253 0.000542 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.801158e-08 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 1 1 2 2 3 3 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 25 4 5 12 13 16 26 17 27 26 27 10 14 26 11 15 27 16 28 29 17 30 31 18 20 19 21 22 24 23 25 32 33 34 35 22 36 23 37 24 38 25 39 40 41 42 43 1.6392 1.6392 1.89 1.89 1.4866 1.4151 1.4866 1.4151 1.2429 1.2429 1.4792 1.4215 1.4126 1.4792 1.4216 1.4127 1.5495 1.1069 1.1035 1.5495 1.1069 1.1035 1.4039 1.4015 1.4039 1.4015 1.4261 1.4248 1.4261 1.4248 1.1032 1.0996 1.1032 1.0996 1.4077 1.0949 1.4077 1.0949 1.4087 1.095 1.4087 1.095 1.0913 1.0913 1.0933 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 12 16 17 10 10 14 11 11 15 8 8 8 16 16 28 9 9 9 17 17 30 1 1 18 1 1 19 8 8 22 9 9 23 2 2 2 10 10 32 3 3 3 11 11 34 12 12 22 13 13 23 12 12 24 13 13 25 14 14 18 15 15 19 14 14 20 15 15 21 2 2 6 3 3 7 1 1 1 1 1 1 2 3 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 5 12 13 12 13 13 26 27 14 26 26 15 27 27 16 28 29 28 29 29 17 30 31 30 31 31 18 20 20 19 21 21 22 24 24 23 25 25 10 32 33 32 33 33 11 34 35 34 35 35 22 36 36 23 37 37 24 38 38 25 39 39 18 40 40 19 41 41 20 42 42 21 43 43 6 8 8 7 9 9 123.632 106.1495 106.9073 106.9069 106.149 105.9267 109.269 109.2696 122.139 111.8215 125.732 122.1321 111.82 125.7406 102.243 110.5905 111.2365 112.3834 111.5183 108.7868 102.2437 110.5903 111.2351 112.3831 111.5197 108.7867 119.0391 118.044 122.8385 119.04 118.043 122.8385 121.3621 118.9671 119.6613 121.3703 118.9595 119.6606 105.0547 107.7742 107.6986 112.3191 113.4148 110.1939 105.0542 107.7747 107.6982 112.32 113.4142 110.194 118.8762 120.3848 120.7182 118.8762 120.3846 120.7184 118.3167 120.1643 121.5001 118.3167 120.1639 121.5005 119.845 119.7684 120.3862 119.845 119.7693 120.3853 120.4435 120.925 118.6315 120.4441 120.9237 118.6322 122.5189 108.3226 129.1559 122.5154 108.3227 129.1593 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 4 4 5 5 13 13 4 4 5 5 12 12 26 26 26 16 16 27 27 27 17 17 14 14 14 26 26 26 10 10 26 26 10 10 14 14 15 15 15 27 27 27 11 11 27 27 11 11 15 15 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 1 1 20 20 1 1 18 18 1 1 21 21 1 1 19 19 8 8 24 24 8 8 22 22 9 9 25 25 9 9 23 23 12 12 36 36 13 13 37 37 12 12 38 38 13 13 39 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 26 26 17 17 17 27 27 10 10 10 10 10 10 14 14 14 14 26 26 26 26 11 11 11 11 11 11 15 15 15 15 27 27 27 27 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 18 20 18 20 18 20 19 21 19 21 19 21 10 32 33 6 8 11 34 35 7 9 16 28 29 16 28 29 22 24 22 24 2 6 2 6 17 30 31 17 30 31 23 25 23 25 3 7 3 7 2 32 33 2 32 33 2 32 33 3 34 35 3 34 35 3 34 35 22 36 22 36 24 38 24 38 23 37 23 37 25 39 25 39 18 40 18 40 20 42 20 42 19 41 19 41 21 43 21 43 14 40 14 40 15 41 15 41 14 42 14 42 15 43 15 -159.1296 17.7431 -25.446 151.4268 87.449 -95.6783 -25.4467 151.4247 -159.1302 17.7412 87.449 -95.6796 16.2867 -103.6604 137.4706 172.6667 -7.8778 16.285 -103.663 137.4678 172.6626 -7.873 -172.0578 68.0891 -52.9139 13.9724 -105.8807 133.1164 176.1386 -2.7368 -10.7616 170.363 -4.4394 174.9685 -178.1481 1.2598 -172.05 68.097 -52.9047 13.9775 -105.8755 133.1228 176.1316 -2.7383 -10.7664 170.3636 -4.4457 174.9718 -178.1561 1.2614 -17.6671 99.2136 -135.0248 100.9242 -142.1951 -16.4335 -136.6124 -19.7316 106.03 -17.6693 99.2122 -135.0258 100.9221 -142.1964 -16.4344 -136.614 -19.7325 106.0296 178.2967 -0.0571 1.5819 -176.7719 -178.1936 0.2502 -1.4478 176.9959 178.2948 -0.0588 1.5814 -176.7722 -178.1915 0.2515 -1.4471 176.9959 -179.2935 0.9482 -0.4258 179.816 179.4515 -0.5544 0.5566 -179.4493 -179.2891 0.9525 -0.4269 179.8147 179.4476 -0.5576 0.558 -179.4472 -0.6054 179.1514 177.7427 -2.5005 -0.6047 179.1523 177.7432 -2.4999 0.3502 -179.6441 -178.0717 1.934 0.349 -179.6459 -178.0721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 372.2673999999997 AuxInfo=1/0/N:22,24,23,25,18,20,19,21,10,11,16,17,14,15,12,13,26,27,8,9,6,7,4,5,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1/rA:43SOOO1O1O1O1NNCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;;s8;s9;s1;s1;s8;s9;s2s10;s3s11;s12;s13;s12;s13;s14s18;s15s19;s14s20;s15s21;s2s6s8;s3s7s9;s10;s10;s11;s11;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.152212 0.000000 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9.116434 4.163894 9.701859 2.813433 11.519829 3.225096 11.718959 12.399347 1.797143 0.000000 8.771771 2.104333 14.491572 9.124298 9.386013 4.060127 13.004989 2.968426 12.806114 2.217246 13.646155 6.931023 9.757972 4.255738 11.691878 1.103189 14.863495 6.552340 10.115742 6.236321 10.421310 5.276555 11.093388 4.872800 11.373779 2.965920 13.322933 3.074298 2.398984 13.169477 14.014547 0.000000 9.150115 2.100723 13.856567 9.524453 9.954259 4.315662 12.372689 3.234537 12.385151 2.228046 13.241896 7.287465 9.824414 4.573549 11.404705 1.099628 14.337721 6.979667 10.002302 6.499758 10.475100 5.698010 10.805974 5.094034 11.246258 3.190437 12.751494 2.425448 2.891751 12.731836 13.741631 1.806579 0.000000 8.771496 14.491171 2.104336 9.385819 9.123802 13.004235 4.060111 12.806068 2.968433 13.646343 2.217258 9.757848 6.930814 11.691869 4.255676 14.863432 1.103189 10.115550 6.552324 10.421321 6.235969 11.093260 5.276648 11.373834 4.872474 13.322557 2.965948 13.169745 14.015011 3.074309 2.399026 15.710867 15.247023 0.000000 9.149971 13.856265 2.100712 9.954217 9.524063 12.372102 4.315626 12.385252 3.234544 13.242198 2.228040 9.824436 7.287364 11.404857 4.573535 14.337740 1.099627 10.002240 6.979763 10.475276 6.499480 10.805985 5.698192 11.246484 5.093753 12.751263 3.190418 12.732227 13.742191 2.425435 2.891759 15.247089 14.651385 1.806579 0.000000 2.961053 6.487002 9.392327 4.436003 2.688874 4.683655 8.528833 4.658188 7.210597 5.973317 7.708938 2.173702 3.751686 3.450784 5.942121 6.985416 9.209845 1.094931 4.934580 3.447554 3.778716 2.180614 5.914974 3.926014 4.989394 5.081918 8.300416 6.298949 6.161967 7.344098 7.647963 7.398326 7.876696 9.824490 9.727234 0.000000 2.961069 9.392225 6.487408 2.688924 4.436018 8.528297 4.684441 7.210603 4.658303 7.709211 5.973286 3.751691 2.173698 5.942109 3.450799 9.210025 6.985565 4.934576 1.094931 3.778725 3.447550 5.914961 2.180617 4.989389 3.926010 8.300208 5.082368 7.344349 7.648526 6.298929 6.161695 9.824789 9.727423 7.398384 7.876881 5.329344 0.000000 2.930468 6.901622 9.366842 2.564273 4.374015 6.459427 7.570757 4.639113 7.461948 4.952194 8.626538 2.169210 3.869113 3.460935 6.153565 6.480230 9.810223 3.446556 3.877965 1.095041 5.115211 3.938750 5.146361 2.189898 6.131779 5.940385 7.983212 4.838685 4.637286 8.644885 8.819473 6.903780 7.119438 10.367146 10.562917 4.336521 3.261576 0.000000 2.930432 9.366349 6.901498 4.373977 2.564203 7.569894 6.459759 7.461801 4.639029 8.626571 4.951809 3.869092 2.169203 6.153512 3.460935 9.810040 6.479864 3.877930 3.446549 5.115193 1.095041 5.146313 3.938747 6.131747 2.189901 7.982711 5.940439 8.644905 8.819809 4.838333 4.636643 10.367079 10.562683 6.903314 7.119035 3.261546 4.336511 5.494516 0.000000 5.023423 4.088721 10.796931 6.196320 5.107382 2.179753 9.839703 2.720934 8.824600 4.195536 9.344470 3.416026 5.765872 2.184072 7.674211 4.836959 10.757851 2.174059 6.649565 3.935701 5.915817 1.091286 7.552751 3.452653 6.915043 2.682621 9.735815 4.707384 4.654597 8.797491 9.495156 5.275037 5.737981 11.531844 11.127901 2.519321 6.874127 5.030010 5.564761 0.000000 5.023417 10.796725 4.089245 5.107396 6.196296 9.839159 2.180533 8.824588 2.721129 9.344670 4.195703 5.765887 3.416011 7.674216 2.184087 10.757909 4.837311 6.649572 2.174044 5.915841 3.935690 7.552750 1.091278 6.915053 3.452649 9.735582 2.683149 8.797681 9.495631 4.707535 4.654612 11.532008 11.127943 5.275340 5.738370 6.874134 2.519305 5.564798 5.029999 8.356355 0.000000 4.990626 4.732586 10.775300 5.002744 6.155288 4.972544 9.016152 2.692522 9.030653 2.532481 10.118394 3.399555 5.834025 2.196854 7.836395 4.077458 11.279262 3.924962 5.894821 2.157705 6.845449 3.462440 6.958252 1.093262 7.780134 4.096081 9.464647 2.418976 2.257521 9.916412 10.464840 4.556464 4.648478 11.999021 11.871342 5.018966 5.410012 2.505085 7.108538 4.366288 7.306060 0.000000 4.990619 10.774788 4.732264 6.155276 5.002693 9.015373 4.972562 9.030551 2.692346 10.118433 2.532025 5.834057 3.399561 7.836403 2.196836 11.279046 4.076991 5.894844 3.924963 6.845483 2.157715 6.958263 3.462436 7.780156 1.093267 9.464200 4.095921 9.916444 10.465178 2.418573 2.256913 11.998912 11.871051 4.555964 4.647978 5.410039 5.018967 7.108583 2.505106 7.306075 4.366284 8.643698 0.000000 0.2888105 0.0663753 0.0606119 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= 274 275 275 275 275 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 19701 NPrTT= 101190 LenC2= 14680 LenP2D= 44717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 5.61D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 271 272 272 272 272 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1651.82512926928 -1651.57309734386 0.252031925425 -1652.35783509262 -0.784737748761 -1652.37788082896 -0.020045736343 -1652.54038004158 -0.162499212613 -1652.56364735633 -0.023267314758 -1652.56624049032 -0.002593133984 -1652.56652712402 -0.000286633702 -1652.56659682127 -0.000069697247 -1652.56664211256 -0.000045291291 -1652.56664505049 -0.000002937933 -1652.56664468664 0.000000363848 -1652.56664592416 -0.000001237519 -1652.56664598943 -0.000000065269 -1652.56664599289 -0.000000003463 -1652.56664599295 -0.000000000058 -1652.56664599309 -0.000000000134 -1652.56664599 17 1.647961350984e+03 -8.912820524667e+03 3.093647527687e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310656 IEndB= 310656 NGot= 939524096 MDV= 939326491 LenX= 939326491 LenY= 939229950 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 9.59352978e-04 -2.05388698e+00 -9.17466550e-05 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 16 8 8 8 8 8 8 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 0.000060659 -0.095198978 -0.000011145 0.008228840 -0.007404310 -0.004382916 -0.008219002 -0.007415553 0.004381824 -0.007196507 0.088550693 0.156387663 0.007084436 0.088579949 -0.156368154 -0.020512084 0.002962136 -0.065296053 0.020521791 0.002960571 0.065294966 0.008950730 -0.004335399 0.006842621 -0.008947058 -0.004344761 -0.006840418 -0.010853764 0.008745482 0.003369879 0.010841697 0.008759498 -0.003367186 0.046077330 -0.036198430 0.002959143 -0.046037306 -0.036259436 -0.002971201 0.013909405 -0.012367178 -0.001168275 -0.013892815 -0.012382795 0.001168380 0.009431141 -0.007084587 0.000929674 -0.009423679 -0.007094824 -0.000933380 -0.006753632 0.003239427 -0.011742420 0.006751510 0.003245446 0.011741303 -0.006826143 0.006107640 0.015126277 0.006819408 0.006125341 -0.015124293 0.001989797 -0.002073044 -0.010244298 -0.001987394 -0.002081213 0.010240593 0.002279136 -0.001009858 -0.001456741 -0.002275979 -0.001012742 0.001455988 0.004873093 0.006695711 0.054659264 -0.004890180 0.006712545 -0.054657153 0.002217320 0.001419319 -0.002583825 -0.001543671 -0.002999445 -0.001949683 -0.002217920 0.001415203 0.002584710 0.001547657 -0.002997869 0.001947432 -0.001602187 -0.000074151 0.005926377 0.000823408 0.002986096 0.005345453 0.001601557 -0.000069548 -0.005926359 -0.000827541 0.002987317 -0.005344067 -0.000247059 0.000811872 0.000616531 0.000244607 0.000812250 -0.000614858 -0.000615583 0.000596156 -0.002254991 0.000615845 0.000593748 0.002258027 -0.000151303 0.000424650 0.003499029 0.000149557 0.000425448 -0.003498710 0.002718799 -0.001375765 0.004275790 -0.002716921 -0.001376611 -0.004274798 0.156387663 0.027795780 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1652.64681321975 -1652.64691744140 -0.000104221654 -1652.64691703642 0.000000404976 -1652.64691784560 -0.000000809176 -1652.64691796373 -0.000000118135 -1652.64691802161 -0.000000057879 -1652.64691802514 -0.000000003528 -1652.64691802561 -0.000000000466 -1652.64691802562 -0.000000000016 -1652.64691802563 -0.000000000006 -1652.64691803 10 1.645867072685e+03 -8.778314600432e+03 3.027949313890e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310656 IEndB= 310656 NGot= 939524096 MDV= 939326491 LenX= 939326491 LenY= 939229950 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. Fock matrices will be formed incrementally for 20 cycles. (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 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1.19600 1.14503 1.04052 0.40571 0.40344 0.22081 1.13253 0.85915 0.97761 0.85260 1.19580 1.14527 1.04046 0.40568 0.40348 0.22079 1.15913 0.83110 0.81621 0.72162 1.04293 1.10287 0.95230 0.26446 0.33141 0.07880 1.15913 0.83110 0.81621 0.72163 1.04318 1.10259 0.95232 0.26479 0.33107 0.07881 1.17429 0.81427 0.73527 0.64097 0.87307 0.94904 0.82575 0.09936 0.18867 0.08405 1.17429 0.81427 0.73527 0.64099 0.87321 0.94897 0.82569 0.09953 0.18853 0.08403 1.17443 0.81389 0.74394 0.58003 0.80695 0.82397 0.94444 0.08158 0.13423 -0.01639 1.17443 0.81389 0.74393 0.58003 0.80703 0.82390 0.94443 0.08196 0.13385 -0.01638 1.17441 0.81411 0.76769 0.31183 0.80348 0.80502 0.95810 0.00474 0.10958 -0.19367 1.17441 0.81411 0.76769 0.31182 0.80347 0.80502 0.95809 0.00506 0.10925 -0.19366 1.17440 0.81416 0.74670 0.63992 0.92547 0.94934 0.71650 0.11784 0.17883 0.06318 1.17440 0.81416 0.74670 0.63993 0.92552 0.94921 0.71659 0.11794 0.17869 0.06323 1.17439 0.81401 0.75411 0.55827 0.86058 0.80618 0.94615 0.06996 0.11902 0.13122 1.17439 0.81401 0.75411 0.55826 0.86036 0.80639 0.94616 0.07023 0.11867 0.13127 1.17438 0.81400 0.75248 0.56589 0.86089 0.81107 0.94350 0.07849 0.13483 0.12241 1.17438 0.81400 0.75248 0.56590 0.86068 0.81130 0.94349 0.07876 0.13462 0.12236 1.17434 0.81406 0.75120 0.56606 0.86908 0.82125 0.93623 0.10841 0.16416 0.11944 1.17434 0.81406 0.75120 0.56602 0.86890 0.82146 0.93619 0.10865 0.16398 0.11943 1.17432 0.81408 0.74777 0.54975 0.87597 0.83714 0.91970 0.12148 0.17957 0.12705 1.17432 0.81408 0.74777 0.54977 0.87584 0.83728 0.91970 0.12176 0.17925 0.12707 1.17451 0.81429 0.79908 0.13681 0.80465 0.79533 0.87246 0.11626 0.15701 0.05225 1.17451 0.81429 0.79908 0.13682 0.80464 0.79535 0.87245 0.11632 0.15703 0.05221 0.51269 0.23398 0.51227 0.23559 0.51269 0.23398 0.51227 0.23558 0.51388 0.24440 0.51338 0.24462 0.51388 0.24440 0.51338 0.24462 0.50737 0.21787 0.50737 0.21787 0.50618 0.21044 0.50618 0.21044 0.50421 0.18751 0.50423 0.18752 0.51719 0.23272 0.51720 0.23271 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 S O O O O O O 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 0.865708 -0.228579 -0.228578 -0.536752 -0.536752 -0.233410 -0.233384 -0.300829 -0.300819 -0.384736 -0.384764 -0.087074 -0.087077 0.444714 0.444738 -0.326337 -0.326346 -0.233889 -0.233835 -0.257944 -0.257967 -0.324222 -0.324234 -0.346843 -0.346839 0.277350 0.277308 0.253326 0.252145 0.253332 0.252147 0.241724 0.242005 0.241721 0.242000 0.274763 0.274763 0.283382 0.283384 0.308280 0.308249 0.250080 0.250090 0.00000 1.80581461e-03 -1.66187006e+00 -2.18935190e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0046 -4.2241 -0.0006 4.2241 -125.2050 -200.2526 -159.3612 0.0215 66.5296 0.0336 36.4013 -38.6464 2.2451 0.0215 66.5296 0.0336 -0.2524 -133.8910 -0.0349 0.0046 36.2037 0.2630 -0.1865 -16.3073 -0.1833 -124.4982 -15733.8852 -3570.1079 -1434.1398 -3.5997 2228.2925 -5.0420 0.1145 -11.3317 -0.2376 -3754.2201 -3098.7530 -856.6296 0.7707 194.6812 -1.3361 0 -1652.646918 5.707E-9 8.948E-6 27.0634563,-28.7326281,1.6691718,0.0160065,49.4630955,0.0249732 C01[X(C18H16N2O6S1)] 0.0018058 -1.6618701 -0.0002189 @ 0.000001787 -0.000007928 0.000000177 0.000005456 -0.000000764 -0.000007835 -0.000002373 -0.000004164 0.000001194 -0.000001307 0.000006062 0.000001978 -0.000000449 0.000006018 -0.000001409 0.000017702 -0.000002115 0.000026710 0.000006774 0.000009777 -0.000034944 -0.000000237 0.000010460 0.000016081 0.000005707 0.000005985 -0.000004302 0.000007754 -0.000006202 -0.000007338 -0.000017457 -0.000009787 0.000005756 -0.000006530 -0.000002838 0.000000687 0.000006289 -0.000002398 -0.000002395 -0.000010990 0.000002230 0.000008086 0.000000849 0.000001818 -0.000003865 -0.000012583 0.000011589 0.000005391 0.000015724 0.000010062 -0.000007956 -0.000002994 0.000002411 0.000000250 0.000001066 0.000000653 0.000002416 -0.000006242 0.000000917 -0.000001782 0.000004903 0.000001386 0.000000462 -0.000007744 0.000005351 -0.000011197 -0.000006141 -0.000011053 0.000000028 0.000016510 -0.000007918 -0.000005553 -0.000004707 -0.000002410 -0.000002267 -0.000008468 -0.000018885 -0.000036712 0.000004211 0.000001086 0.000051083 -0.000001447 0.000001588 0.000000199 -0.000004760 0.000000244 0.000000812 -0.000000081 -0.000000126 -0.000001821 -0.000000045 -0.000002246 -0.000001237 0.000002696 -0.000004533 0.000001111 0.000003222 0.000000710 0.000002623 -0.000002343 -0.000003961 -0.000000970 -0.000003876 0.000001097 -0.000004266 0.000001353 -0.000000471 -0.000000339 -0.000001628 -0.000000460 0.000000622 0.000000381 0.000001973 0.000000102 0.000000184 0.000001844 -0.000000138 -0.000002476 0.000003664 0.000004042 -0.000006183 -0.000003336 0.000002442 0.000002125 0.000000877 0.000002814 0.000006367 0.000003791 0.000001260 372.2673999999997 AuxInfo=1/0/N:22,24,23,25,18,20,19,21,10,11,16,17,14,15,12,13,26,27,8,9,6,7,4,5,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1/rA:43SOOO1O1O1O1NNCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;;s8;s9;s1;s1;s8;s9;s2s10;s3s11;s12;s13;s12;s13;s14s18;s15s19;s14s20;s15s21;s2s6s8;s3s7s9;s10;s10;s11;s11;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000289824 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H16N2O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 372.2673999999997 0 1 AuxInfo=1/0/N:22,24,23,25,18,20,19,21,10,11,16,17,14,15,12,13,26,27,8,9,6,7,4,5,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1/rA:43SOOO1O1O1O1NNCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;;s8;s9;s1;s1;s8;s9;s2s10;s3s11;s12;s13;s12;s13;s14s18;s15s19;s14s20;s15s21;s2s6s8;s3s7s9;s10;s10;s11;s11;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13906.inp" -scrdir="/scratch/" chk=000289824-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 000289824 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 32 16 16 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 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 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| 0.000053 0.000014 0.049142 0.019406 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.333718e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2451.8513369866 310 724 310 101 101 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 43 43 43 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 0 372.2673999999997 AuxInfo=1/0/N:22,24,23,25,18,20,19,21,10,11,16,17,14,15,12,13,26,27,8,9,6,7,4,5,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1/rA:43SOOO1O1O1O1NNCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;;s8;s9;s1;s1;s8;s9;s2s10;s3s11;s12;s13;s12;s13;s14s18;s15s19;s14s20;s15s21;s2s6s8;s3s7s9;s10;s10;s11;s11;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.323982 0.000000 8.324140 13.312624 0.000000 1.639178 9.012330 8.843820 0.000000 1.639180 8.843554 9.012288 2.889662 0.000000 7.056477 2.332067 12.075226 8.091797 7.276493 0.000000 7.057124 12.075553 2.332025 7.277254 8.092305 11.116974 0.000000 6.105894 2.292395 11.689278 6.724198 6.764584 2.399535 10.316613 0.000000 6.105905 11.688931 2.292408 6.764640 6.724118 10.315977 2.399586 9.915824 0.000000 6.982592 2.409846 12.374293 7.313022 7.833250 3.605433 10.816504 1.479205 10.717623 0.000000 6.982335 12.373725 2.409835 7.833057 7.312616 10.815655 3.605439 10.717443 1.479200 11.637600 0.000000 1.890029 6.439919 9.027340 2.825341 2.839205 5.299457 7.672158 4.216688 6.906504 5.141522 7.787389 0.000000 1.890027 9.027045 6.440060 2.839210 2.825332 7.671451 5.300020 6.906436 4.216703 7.787549 5.141309 3.017432 0.000000 4.684907 3.668619 10.676824 5.363452 5.387684 3.033695 9.296925 1.421543 8.786678 2.538909 9.616080 2.795427 5.540189 0.000000 4.684910 10.676438 3.668687 5.387702 5.363421 9.296235 3.033946 8.786607 1.421556 9.616187 2.538831 5.540216 2.795433 7.582446 0.000000 8.358624 1.486583 13.585767 8.781971 9.064358 3.551043 12.128898 2.358171 11.977897 1.549467 12.812403 6.484974 9.163724 3.731801 10.922419 0.000000 8.358477 13.585444 1.486578 9.064299 8.781612 12.128261 3.551021 11.977950 2.358179 12.812666 1.549469 9.163722 6.484867 10.922521 3.731778 13.986596 0.000000 2.849436 5.768633 9.471126 4.094223 3.127505 4.247591 8.372661 3.760989 7.345453 4.990091 8.016256 1.403939 3.763012 2.452249 6.048958 6.109747 9.459208 0.000000 2.849446 9.470916 5.768935 3.127536 4.094223 8.372049 4.248271 7.345425 3.761074 8.016466 4.990016 3.763025 1.403937 6.048949 2.452260 9.459282 6.109817 4.725783 0.000000 2.833188 6.034452 9.459471 3.054240 4.068323 5.410489 7.834639 3.746285 7.489393 4.307063 8.533442 1.401458 3.832486 2.459352 6.170575 5.783299 9.798741 2.463542 4.131118 0.000000 2.833170 9.459039 6.034411 4.068308 3.054196 7.833841 5.410861 7.489279 3.746229 8.533519 4.306745 3.832485 1.401455 6.170542 2.459351 9.798612 5.783035 4.131102 2.463538 4.882742 0.000000 4.162798 4.372545 10.291813 5.215681 4.504855 2.909826 9.157946 2.482911 8.288006 3.847323 8.952450 2.421027 4.996316 1.426133 7.069713 4.809350 10.349472 1.407676 5.792973 2.844434 5.362681 0.000000 4.162804 10.291551 4.372871 4.504879 5.215666 9.157337 2.910432 8.287974 2.483033 8.952627 3.847347 4.996340 2.421025 7.069716 1.426145 10.349487 4.809507 5.792984 1.407676 5.362710 2.844431 6.787440 0.000000 4.148178 4.713009 10.282021 4.442337 5.199505 4.434289 8.669157 2.452047 8.416279 2.899087 9.419130 2.412791 5.047074 1.424764 7.173963 4.381493 10.661725 2.831811 5.317459 1.408726 5.960034 2.464724 6.423509 0.000000 4.148163 10.281559 4.712889 5.199493 4.442287 8.668387 4.434489 8.416172 2.451954 9.419191 2.898777 5.047087 2.412788 7.173948 1.424755 10.661558 4.381220 5.317459 2.831807 5.960050 1.408725 6.423496 2.464721 6.964556 0.000000 7.047072 1.415133 12.255938 7.863964 7.491848 1.242919 11.083459 1.412649 10.525663 2.395224 11.176813 5.185473 7.749819 2.522271 9.469434 2.366643 12.448348 4.402152 8.299334 4.974215 8.123197 2.997795 9.146704 3.782937 8.987765 0.000000 7.047359 12.255900 1.415131 7.492231 7.864113 11.083109 1.242918 10.525965 1.412667 11.177319 2.395213 7.750176 5.185729 9.469796 2.522394 12.448622 2.366646 8.299610 4.402525 8.123639 4.974320 9.146988 2.998174 8.988196 3.782941 11.187757 0.000000 7.048203 3.036636 11.774227 7.316537 8.071586 4.182320 10.154223 2.136557 10.252852 1.106884 11.228316 5.267747 7.630916 2.912180 9.228440 2.220868 12.314326 5.278278 7.683084 4.314238 8.419310 4.256349 8.511489 2.970842 9.182334 3.044079 10.590866 0.000000 6.858768 3.276301 12.778587 6.981760 7.732945 4.388454 11.109522 2.142049 11.056509 1.103533 12.045380 5.107802 7.860177 2.820943 9.885891 2.207488 13.237475 5.146573 8.071625 4.137446 8.726554 4.164045 9.116901 2.813922 9.702222 3.225081 11.520635 1.797144 0.000000 7.047978 11.773603 3.036604 8.071424 7.316164 10.153378 4.182303 10.252660 2.136549 11.228268 1.106883 7.630778 5.267565 9.228343 2.912130 12.313991 2.220866 7.682893 5.278221 8.419248 4.313957 8.511324 4.256380 9.182282 2.970583 10.590342 3.044027 10.839541 11.719178 0.000000 6.858207 12.777740 3.276311 7.732443 6.981048 11.108365 4.388479 11.056037 2.142026 12.045102 1.103533 7.859712 5.107328 9.885488 2.820751 13.236940 2.207507 8.071119 5.146265 8.726172 4.136881 9.116435 4.163894 9.701860 2.813432 11.519830 3.225097 11.718959 12.399348 1.797143 0.000000 8.771771 2.104333 14.491572 9.124298 9.386013 4.060127 13.004990 2.968427 12.806114 2.217246 13.646155 6.931022 9.757972 4.255737 11.691878 1.103189 14.863495 6.552341 10.115743 6.236321 10.421310 5.276554 11.093388 4.872800 11.373779 2.965919 13.322933 3.074298 2.398984 13.169477 14.014547 0.000000 9.150116 2.100723 13.856566 9.524453 9.954259 4.315662 12.372690 3.234537 12.385151 2.228046 13.241896 7.287465 9.824414 4.573548 11.404704 1.099628 14.337722 6.979667 10.002302 6.499758 10.475101 5.698010 10.805974 5.094034 11.246258 3.190437 12.751494 2.425448 2.891751 12.731836 13.741631 1.806579 0.000000 8.771496 14.491171 2.104336 9.385819 9.123802 13.004235 4.060110 12.806068 2.968433 13.646344 2.217259 9.757849 6.930814 11.691870 4.255676 14.863432 1.103189 10.115550 6.552323 10.421321 6.235969 11.093261 5.276649 11.373834 4.872474 13.322557 2.965949 13.169745 14.015012 3.074310 2.399027 15.710868 15.247024 0.000000 9.149971 13.856265 2.100712 9.954216 9.524063 12.372102 4.315625 12.385252 3.234544 13.242198 2.228040 9.824436 7.287364 11.404857 4.573535 14.337740 1.099627 10.002240 6.979762 10.475276 6.499480 10.805986 5.698192 11.246484 5.093752 12.751264 3.190418 12.732228 13.742191 2.425436 2.891759 15.247089 14.651385 1.806580 0.000000 2.961052 6.487002 9.392327 4.436002 2.688874 4.683655 8.528833 4.658188 7.210597 5.973317 7.708938 2.173701 3.751685 3.450785 5.942120 6.985417 9.209845 1.094931 4.934580 3.447554 3.778715 2.180614 5.914974 3.926013 4.989394 5.081919 8.300416 6.298949 6.161968 7.344097 7.647963 7.398326 7.876696 9.824490 9.727234 0.000000 2.961069 9.392225 6.487408 2.688924 4.436019 8.528297 4.684442 7.210602 4.658304 7.709210 5.973287 3.751691 2.173699 5.942109 3.450799 9.210024 6.985566 4.934575 1.094932 3.778724 3.447550 5.914961 2.180617 4.989389 3.926010 8.300208 5.082368 7.344349 7.648526 6.298929 6.161696 9.824789 9.727423 7.398385 7.876881 5.329344 0.000000 2.930468 6.901621 9.366842 2.564273 4.374015 6.459427 7.570758 4.639112 7.461948 4.952194 8.626538 2.169209 3.869113 3.460935 6.153565 6.480229 9.810224 3.446555 3.877966 1.095040 5.115211 3.938750 5.146361 2.189898 6.131779 5.940385 7.983212 4.838685 4.637287 8.644885 8.819474 6.903779 7.119438 10.367146 10.562917 4.336520 3.261575 0.000000 2.930432 9.366349 6.901498 4.373977 2.564203 7.569894 6.459760 7.461801 4.639030 8.626572 4.951809 3.869093 2.169203 6.153513 3.460935 9.810041 6.479864 3.877930 3.446550 5.115193 1.095042 5.146314 3.938747 6.131748 2.189902 7.982713 5.940439 8.644906 8.819810 4.838333 4.636643 10.367079 10.562684 6.903315 7.119035 3.261546 4.336512 5.494517 0.000000 5.023423 4.088721 10.796930 6.196320 5.107382 2.179753 9.839703 2.720934 8.824600 4.195536 9.344470 3.416026 5.765872 2.184071 7.674211 4.836959 10.757851 2.174059 6.649565 3.935700 5.915817 1.091286 7.552751 3.452653 6.915043 2.682622 9.735815 4.707384 4.654597 8.797491 9.495156 5.275037 5.737981 11.531844 11.127901 2.519321 6.874126 5.030010 5.564761 0.000000 5.023416 10.796724 4.089245 5.107395 6.196296 9.839159 2.180534 8.824587 2.721130 9.344670 4.195704 5.765887 3.416010 7.674216 2.184087 10.757909 4.837312 6.649571 2.174043 5.915840 3.935690 7.552751 1.091278 6.915053 3.452649 9.735582 2.683150 8.797681 9.495631 4.707535 4.654613 11.532008 11.127943 5.275341 5.738370 6.874134 2.519305 5.564798 5.030000 8.356355 0.000000 4.990627 4.732585 10.775300 5.002743 6.155288 4.972543 9.016153 2.692521 9.030654 2.532481 10.118394 3.399555 5.834025 2.196854 7.836395 4.077458 11.279262 3.924962 5.894821 2.157705 6.845449 3.462440 6.958252 1.093262 7.780134 4.096081 9.464647 2.418977 2.257521 9.916411 10.464840 4.556464 4.648478 11.999021 11.871342 5.018966 5.410012 2.505085 7.108538 4.366288 7.306060 0.000000 4.990619 10.774788 4.732264 6.155275 5.002693 9.015373 4.972561 9.030551 2.692346 10.118433 2.532024 5.834057 3.399561 7.836403 2.196836 11.279046 4.076991 5.894844 3.924963 6.845483 2.157715 6.958264 3.462435 7.780156 1.093267 9.464201 4.095921 9.916445 10.465179 2.418572 2.256913 11.998912 11.871051 4.555964 4.647978 5.410039 5.018967 7.108584 2.505106 7.306075 4.366284 8.643697 0.000000 C18H16N2O6S 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 0 372.2673999999997 AuxInfo=1/0/N:22,24,23,25,18,20,19,21,10,11,16,17,14,15,12,13,26,27,8,9,6,7,4,5,2,3,1/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,24.1/rA:43SOOO1O1O1O1NNCCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s1;s1;;;;;s8;s9;s1;s1;s8;s9;s2s10;s3s11;s12;s13;s12;s13;s14s18;s15s19;s14s20;s15s21;s2s6s8;s3s7s9;s10;s10;s11;s11;s16;s16;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2888105 0.0663753 0.0606119 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= 19701 NPrTT= 101190 LenC2= 14680 LenP2D= 44717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 5.61D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 270 272 272 272 272 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1651.85150833529 -1651.10053084250 0.750977492788 -1652.26336042605 -1.162829583552 -1652.30928205653 -0.045921630473 -1652.61370212888 -0.304420072349 -1652.63312824790 -0.019426119028 -1652.64577867614 -0.012650428240 -1652.64683493219 -0.001056256046 -1652.64696134598 -0.000126413793 -1652.64696807452 -0.000006728537 -1652.64691699068 0.000051083839 -1652.64691826003 -0.000001269353 -1652.64690972202 0.000008538018 -1652.64692082344 -0.000011101423 -1652.64692145237 -0.000000628931 -1652.64692146564 -0.000000013275 -1652.64692146646 -0.000000000820 -1652.64692146645 0.000000000010 -1652.64692146647 -0.000000000020 -1652.64692147 19 1.645867102470e+03 -8.778314779332e+03 3.027949418408e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311164 IEndB= 311164 NGot= 939524096 MDV= 939325983 LenX= 939325983 LenY= 939229442 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523352 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 620000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 2.11D-14 1.00D-09 XBig12= 5.71D+02 1.41D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.11D-14 1.00D-09 XBig12= 2.53D+02 3.89D+00. 129 vectors produced by pass 2 Test12= 2.11D-14 1.00D-09 XBig12= 1.19D+00 1.98D-01. 129 vectors produced by pass 3 Test12= 2.11D-14 1.00D-09 XBig12= 1.94D-03 3.77D-03. 110 vectors produced by pass 4 Test12= 2.11D-14 1.00D-09 XBig12= 3.20D-07 3.98D-05. 20 vectors produced by pass 5 Test12= 2.11D-14 1.00D-09 XBig12= 5.01D-11 4.71D-07. 3 vectors produced by pass 6 Test12= 2.11D-14 1.00D-09 XBig12= 2.06D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 649 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 266.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 357.083 0.000 204.529 13.960 0.003 236.472 505.517 0.002 374.025 21.907 0.013 601.008 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5814.200S 2018-04-13T04:06:21.000+02:00 -88.28927 -18.82385 -18.82384 -18.77196 -18.77195 -18.75548 -18.75547 -14.08114 -14.08114 -10.06913 -10.06913 -9.99254 -9.99253 -9.98755 -9.98755 -9.98432 -9.98431 -9.95681 -9.95679 -9.94081 -9.94081 -9.93879 -9.93879 -9.93860 -9.93859 -9.92879 -9.92877 -7.88119 -5.90103 -5.89910 -5.89832 -1.03885 -1.03884 -0.96259 -0.96258 -0.96018 -0.90559 -0.90557 -0.86958 -0.80953 -0.80827 -0.74091 -0.73682 -0.72207 -0.71331 -0.70825 -0.70677 -0.65907 -0.63157 -0.62934 -0.61584 -0.58712 -0.57660 -0.57143 -0.54034 -0.53566 -0.51027 -0.50742 -0.49574 -0.49499 -0.49049 -0.46906 -0.46887 -0.45074 -0.44081 -0.43570 -0.42496 -0.42470 -0.41257 -0.41197 -0.40772 -0.40642 -0.40548 -0.40368 -0.40053 -0.40050 -0.38582 -0.38575 -0.38422 -0.37722 -0.37304 -0.35744 -0.35523 -0.33743 -0.33684 -0.33195 -0.33162 -0.30060 -0.29413 -0.26898 -0.26893 -0.25762 -0.25676 -0.25144 -0.25118 -0.24451 -0.23297 -0.23234 -0.23134 -0.22671 -0.21679 -0.08749 -0.07150 -0.06960 -0.06284 -0.06208 -0.02884 -0.02383 -0.00052 0.00061 0.00284 0.01210 0.01216 0.05020 0.05063 0.06120 0.06316 0.07631 0.07670 0.07715 0.08681 0.09019 0.09276 0.10833 0.11086 0.11596 0.11817 0.12532 0.12596 0.14298 0.14461 0.14751 0.15090 0.16224 0.16744 0.17543 0.17857 0.18542 0.19082 0.20122 0.20128 0.20763 0.20839 0.20889 0.21566 0.22259 0.24282 0.24403 0.24775 0.25438 0.25614 0.26139 0.26164 0.26294 0.26664 0.27996 0.28402 0.28872 0.29054 0.29550 0.29651 0.30040 0.30053 0.30818 0.31028 0.31892 0.32824 0.33671 0.34102 0.34205 0.34410 0.34500 0.35437 0.35626 0.35820 0.36676 0.37508 0.37726 0.38638 0.39496 0.39651 0.40126 0.40390 0.40733 0.41459 0.42125 0.42196 0.44350 0.44659 0.45181 0.45970 0.46537 0.47471 0.48459 0.48634 0.49584 0.49811 0.52050 0.52150 0.53597 0.53826 0.56383 0.57695 0.58929 0.59132 0.60000 0.60474 0.60692 0.63987 0.64112 0.64295 0.64682 0.66530 0.66569 0.68844 0.69696 0.69773 0.72730 0.72797 0.74733 0.75908 0.77444 0.77613 0.78696 0.79982 0.80520 0.80632 0.81083 0.81540 0.81973 0.83088 0.83231 0.86688 0.87079 0.87566 0.87641 0.89375 0.91180 0.91340 0.92398 0.93382 0.93664 0.95149 0.95699 0.96206 1.00454 1.00761 1.01958 1.02148 1.02787 1.02910 1.03386 1.03424 1.05920 1.06772 1.07765 1.10038 1.10266 1.12280 1.12990 1.13098 1.23494 1.23644 1.26490 1.26958 1.28556 1.28594 1.34090 1.36269 1.42893 1.43169 1.44687 1.45108 1.49068 1.53961 1.63222 1.63308 1.72499 1.72528 5.06955 5.12110 5.18329 7.47400 22.23887 22.27219 22.36382 22.36384 22.45952 22.46048 22.52492 22.54698 22.54965 22.54976 22.55845 22.56612 22.60020 22.62043 22.69802 22.71066 22.74667 22.76861 31.48706 31.48764 41.44850 41.45385 41.47448 41.47473 41.53190 41.53194 191.73441 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 S O O O O O O 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 0.865698 -0.228577 -0.228576 -0.536750 -0.536749 -0.233418 -0.233389 -0.300853 -0.300844 -0.384714 -0.384741 -0.087086 -0.087089 0.444743 0.444768 -0.326340 -0.326348 -0.233862 -0.233807 -0.257945 -0.257969 -0.324245 -0.324256 -0.346849 -0.346846 0.277370 0.277327 0.253322 0.252140 0.253328 0.252142 0.241722 0.242002 0.241719 0.241997 0.274749 0.274748 0.283377 0.283379 0.308282 0.308250 0.250088 0.250098 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 22 23 24 25 26 27 S O O O O O O N N C C C C C C C C C C C C C C C C C C 0.865698 -0.228577 -0.228576 -0.536750 -0.536749 -0.233418 -0.233389 -0.300853 -0.300844 0.120748 0.120729 -0.087086 -0.087089 0.444743 0.444768 0.157385 0.157368 0.040888 0.040942 0.025431 0.025410 -0.015963 -0.016006 -0.096760 -0.096748 0.277370 0.277327 0.00000 7.83097689e-04 -1.66183385e+00 1.35687847e-04 3.57082700e+02 4.57600235e-04 2.04529494e+02 1.39602953e+01 2.63562367e-03 2.36472323e+02 -5.7541 -2.1690 -1.2367 -0.0020 -0.0014 0.0006 12.6136 15.7661 20.8694 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6133 15.7360 20.8318 45.7667 51.4314 59.4683 74.4471 89.1695 106.3402 124.5135 133.9609 147.9060 154.8418 179.9029 180.7013 191.2129 193.7927 208.2425 229.3046 282.7379 311.9456 328.4471 336.2471 364.6277 379.9302 395.4443 412.6973 413.9149 414.1138 446.3239 496.0291 532.0089 535.0585 548.4028 552.8440 619.2539 621.1137 663.4554 666.0794 676.2958 678.2672 680.6812 681.0244 724.0789 725.8896 734.8487 738.9268 784.6383 825.7459 827.0476 856.8849 858.6116 871.7399 872.0992 905.4940 907.2378 923.3525 956.0776 956.2399 961.9416 963.7612 986.6570 987.1059 988.7606 989.5853 1009.9014 1009.9279 1058.2189 1064.5642 1070.2859 1071.5935 1106.5439 1106.5518 1122.3817 1127.6642 1165.4812 1166.1761 1191.5704 1191.6432 1193.9029 1198.7114 1224.3619 1224.4252 1302.6545 1305.6787 1314.7409 1316.7685 1341.9285 1342.0825 1366.0974 1367.0496 1388.8800 1391.1405 1412.8445 1414.5252 1482.9177 1485.3976 1487.0523 1488.3321 1498.7285 1498.8398 1587.4926 1591.7706 1599.9669 1600.7399 1698.6228 1698.7444 2988.5285 2988.5314 3034.4203 3034.4674 3059.6598 3059.6821 3120.2198 3120.2310 3150.8056 3150.8373 3155.7471 3155.7869 3171.7394 3171.9764 3193.2418 3193.3359 8.3760 4.9323 5.3034 5.4466 3.8564 4.4395 6.1713 10.2309 7.3838 2.7860 2.2595 4.1185 6.1890 9.0875 8.7629 6.3196 7.8287 5.2402 5.8233 7.9239 7.1978 9.0099 9.2301 6.1011 6.6784 6.0979 2.9715 6.0370 3.0605 8.0248 6.2388 3.2690 3.3495 5.3073 7.5631 7.1418 7.2015 9.2921 9.2270 4.7420 4.4981 10.3293 10.8605 3.7427 3.8341 4.8910 5.0183 14.5493 1.3751 1.4057 1.4249 1.4690 1.5818 1.5669 4.5939 4.5978 16.8531 3.0851 3.3054 1.5065 1.4619 4.1658 1.3698 1.4461 4.8040 3.6735 3.6684 2.3590 2.6774 4.4014 3.6792 1.5902 1.5920 1.4683 1.5150 2.7628 2.8644 1.2586 1.2676 1.1540 1.1489 1.1916 1.1885 1.3548 1.3971 2.0970 2.1276 1.4094 1.3987 2.0332 2.1700 4.8280 5.4274 3.2792 3.2637 1.9877 1.3204 1.2086 1.7414 1.1097 1.1148 7.8107 7.7906 5.8098 5.8120 11.9845 11.9362 1.0620 1.0620 1.0656 1.0656 1.0996 1.0996 1.1072 1.1072 1.0886 1.0887 1.0908 1.0907 1.0953 1.0953 1.0948 1.0948 0.0008 0.0007 0.0014 0.0067 0.0060 0.0093 0.0202 0.0479 0.0492 0.0254 0.0239 0.0531 0.0874 0.1733 0.1686 0.1361 0.1732 0.1339 0.1804 0.3732 0.4127 0.5727 0.6149 0.4779 0.5680 0.5618 0.2982 0.6094 0.3092 0.9419 0.9044 0.5451 0.5650 0.9404 1.3619 1.6136 1.6369 2.4098 2.4119 1.2779 1.2192 2.8197 2.9677 1.1561 1.1903 1.5561 1.6144 5.2775 0.5524 0.5665 0.6164 0.6381 0.7082 0.7022 2.2192 2.2297 8.4658 1.6615 1.7808 0.8213 0.8000 2.3894 0.7864 0.8330 2.7718 2.2074 2.2045 1.5564 1.7878 2.9706 2.4893 1.1472 1.1485 1.0898 1.1351 2.2111 2.2951 1.0528 1.0605 0.9692 0.9727 1.0524 1.0498 1.3546 1.4033 2.1356 2.1735 1.4954 1.4844 2.2356 2.3893 5.4871 6.1885 3.8566 3.8475 2.5754 1.7165 1.5747 2.2728 1.4686 1.4755 11.5975 11.6301 8.7626 8.7744 20.3734 20.2942 5.5883 5.5883 5.7807 5.7811 6.0651 6.0651 6.3513 6.3514 6.3677 6.3678 6.4004 6.4001 6.4919 6.4931 6.5773 6.5777 0.1863 8.1490 6.7863 1.3016 3.8308 2.2300 1.6779 5.6035 2.6948 0.3997 0.0090 1.8625 2.7847 1.5089 0.5408 16.5768 1.4011 0.1641 4.4046 3.2529 32.2806 5.1805 4.2243 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