Gaussian 09 GINC-KIMIK2078 CBGUSER 000276836 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 384.2531999999997 0 1 AuxInfo=1/0/N:30,25,26,27,28,29,14,21,22,23,24,12,13,17,18,7,8,9,10,11,19,20,15,16,1,2,5,6,3,4/E:(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1,29.1,30.1/rA:46OOO1O1O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s2s9;s10;s11;s7;s3s8;s4s9;s12;s13;s5s15s17;s6s16s18;s12;s13;s17;s18;s14;s21;s22;s23s26;s24s27;s25;s7;s14;s21;s22;s23;s24;s25;s26;s27;s28;s29;s1;s2;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4339.inp" -scrdir="/scratch/" chk=000276836.chk nprocshared=4 mem=3GB #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 000276836 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 16 16 16 16 16 16 12 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 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 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 R47 R48 R49 1 1 2 2 3 4 5 6 7 7 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 16 17 17 18 18 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 30 30 30 10 42 11 43 15 16 19 20 8 9 14 31 10 15 11 16 12 13 17 21 18 22 25 32 19 20 19 23 20 24 26 33 27 34 28 35 29 36 30 37 28 38 29 39 40 41 44 45 46 1.3655 0.9953 1.3655 0.996 1.2033 1.2048 1.2024 1.2028 1.5167 1.5108 1.5085 1.1345 1.3592 1.4758 1.3579 1.4794 1.4816 1.4857 1.4107 1.3981 1.4097 1.3993 1.3359 1.0918 1.5616 1.5567 1.4965 1.3961 1.4948 1.3972 1.4008 1.0913 1.4001 1.0913 1.4012 1.0938 1.4003 1.0939 1.4917 1.0918 1.3965 1.0911 1.3968 1.0909 1.0906 1.0903 1.098 1.099 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 8 8 8 9 9 14 7 7 10 7 7 11 1 1 8 2 2 9 10 10 17 11 11 18 7 7 25 3 3 8 4 4 9 12 12 19 13 13 20 5 5 15 6 6 16 12 12 26 13 13 27 17 17 28 18 18 29 14 14 30 21 21 28 22 22 29 23 23 26 24 24 27 25 25 25 44 44 45 1 2 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 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 28 28 28 29 29 29 30 30 30 30 30 30 42 43 9 14 31 14 31 31 10 15 15 11 16 16 8 12 12 9 13 13 17 21 21 18 22 22 25 32 32 8 19 19 9 20 20 19 23 23 20 24 24 15 17 17 16 18 18 26 33 33 27 34 34 28 35 35 29 36 36 30 37 37 28 38 38 29 39 39 26 40 40 27 41 41 44 45 46 45 46 46 112.7236 112.5222 110.4364 108.9408 107.7158 114.0354 106.2928 109.2104 121.3198 120.0468 118.6333 126.8949 114.4126 118.6922 117.3975 119.1288 123.472 118.9875 117.9682 123.0157 118.081 122.3192 119.5996 118.7607 121.8719 119.367 122.5382 115.0513 122.4103 127.4186 119.3536 113.1884 125.5877 120.1699 114.2402 118.9404 120.2993 120.7562 119.1983 120.3956 120.4008 122.56 123.945 113.4916 122.3143 124.0063 113.6768 119.9397 120.2714 119.7867 120.1133 120.1774 119.7084 119.7598 119.6184 120.6217 119.827 119.5211 120.6517 123.446 121.9556 114.5984 120.3135 119.6517 120.0349 120.3063 119.6736 120.02 120.0783 119.7857 120.1359 119.9795 119.8522 120.1682 112.9463 110.9573 110.9215 107.1877 107.1794 107.3829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D117 D118 D119 D120 42 42 43 43 9 9 14 14 31 31 8 8 14 14 31 31 8 8 9 9 31 31 7 7 15 15 7 7 10 10 7 7 16 16 7 7 11 11 1 1 8 8 2 2 9 9 10 10 21 21 10 10 17 17 11 11 22 22 11 11 18 18 7 7 32 32 3 3 8 8 4 4 9 9 12 12 23 23 12 12 19 19 13 13 24 24 13 13 20 20 12 12 33 33 13 13 34 34 17 17 35 35 18 18 36 36 14 14 14 37 37 37 21 21 38 38 22 22 39 39 1 1 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 26 26 26 26 27 27 27 27 10 10 11 11 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 14 14 10 10 10 10 15 15 15 15 11 11 11 11 16 16 16 16 12 12 12 12 13 13 13 13 17 17 17 17 21 21 21 21 18 18 18 18 22 22 22 22 25 25 25 25 19 19 19 19 20 20 20 20 19 19 19 19 23 23 23 23 20 20 20 20 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 28 28 28 28 29 29 29 29 8 12 9 13 10 15 10 15 10 15 11 16 11 16 11 16 25 32 25 32 25 32 1 12 1 12 3 19 3 19 2 13 2 13 4 20 4 20 17 21 17 21 18 22 18 22 19 23 19 23 26 33 26 33 20 24 20 24 27 34 27 34 30 37 30 37 5 17 5 17 6 18 6 18 5 15 5 15 28 35 28 35 6 16 6 16 29 36 29 36 28 38 28 38 29 39 29 39 26 40 26 40 27 41 27 41 44 45 46 44 45 46 23 40 23 40 24 41 24 41 -172.9477 7.5195 -169.5564 12.3277 126.8212 -53.3107 -107.2051 72.6629 11.1423 -168.9896 103.5428 -76.2842 -19.513 160.66 -139.8909 40.2821 117.3952 -62.4785 -118.7392 61.387 -0.0088 -179.8825 0.4979 -179.9914 -179.372 0.1388 31.9664 -150.3544 -148.162 29.5172 3.2773 -178.7072 -176.9022 1.1133 -29.4374 151.1137 150.7203 -28.7286 162.7354 -17.1176 -16.7674 163.3797 -167.0167 12.7546 14.9488 -165.2799 0.37 -178.9039 -179.7729 0.9531 179.7073 -0.842 -0.1435 179.3072 -0.5091 178.6519 179.7138 -1.1252 -179.4412 0.9211 0.3287 -179.309 -179.4327 0.5026 0.4318 -179.6329 -46.0054 134.6437 136.1092 -43.2417 41.8236 -138.7424 -138.6948 40.7392 -150.7916 28.5489 28.4789 -152.1806 -1.1444 178.8214 179.5949 -0.4392 153.1022 -26.3208 -26.0588 154.5182 1.2067 -178.6358 -179.6424 0.515 -0.4695 179.521 -179.923 0.0675 0.3816 -179.7297 -179.9789 -0.0902 0.5283 -179.4614 -179.4372 0.5731 -0.489 179.6317 179.3518 -0.5276 -0.1368 120.2464 -120.4838 179.9235 -59.6932 59.5765 0.2792 -179.7311 -179.7113 0.2784 -0.3043 179.5747 179.8074 -0.3136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 276 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 46 46 46 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= 22578 NPrTT= 118048 LenC2= 18677 LenP2D= 57602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 2.59D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00286 0.00499 0.00623 0.00690 0.00876 0.01000 0.01179 0.01287 0.01347 0.01415 0.01474 0.01562 0.01617 0.01682 0.01724 0.01744 0.01772 0.01863 0.01958 0.02051 0.02093 0.02096 0.02101 0.02102 0.02103 0.02106 0.02107 0.02110 0.02114 0.02118 0.02128 0.02205 0.02730 0.02943 0.03557 0.03618 0.04245 0.04487 0.05322 0.06460 0.07162 0.07202 0.07303 0.15648 0.15941 0.15970 0.15989 0.15997 0.15998 0.15999 0.16000 0.16000 0.16002 0.16009 0.16040 0.16089 0.16209 0.16432 0.19641 0.20301 0.21929 0.21998 0.22008 0.22056 0.22657 0.22666 0.23029 0.24470 0.24561 0.24835 0.24856 0.24938 0.24977 0.24989 0.24993 0.24998 0.25051 0.25207 0.25794 0.25994 0.26823 0.28092 0.30123 0.30333 0.31260 0.31492 0.31618 0.32160 0.32949 0.33000 0.33471 0.33759 0.33792 0.33891 0.33948 0.34368 0.34374 0.34522 0.34637 0.34650 0.34688 0.34704 0.34739 0.34767 0.34818 0.36627 0.38947 0.40369 0.40760 0.41122 0.41821 0.42434 0.44582 0.44802 0.45665 0.45812 0.45860 0.46032 0.46175 0.47145 0.48619 0.48765 0.51801 0.52121 0.53295 0.56196 0.58552 0.81803 1.02645 1.03220 1.03590 RFO step: Lambda=-7.70916705D-08. 1 2 0.00127438 0.00000070 0.00000032 0.00000010 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 R47 R48 R49 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 D117 D118 D119 D120 2.62825 1.86950 2.62547 1.87141 2.40173 2.40331 2.38387 2.38441 2.90599 2.90169 2.88027 2.08947 2.62073 2.77156 2.61851 2.78651 2.79792 2.80652 2.69701 2.68048 2.69548 2.68102 2.56535 2.06922 2.93946 2.93300 2.82055 2.67079 2.81527 2.67150 2.66987 2.07315 2.67004 2.07142 2.66577 2.06891 2.66503 2.06905 2.85749 2.08198 2.67185 2.06916 2.67193 2.06938 2.06830 2.06836 2.08674 2.09360 2.09346 1.96538 1.95122 1.92435 1.91730 1.83623 2.05912 1.83453 1.87684 2.10223 2.09347 2.08739 2.21080 1.99425 2.07764 2.04480 2.07154 2.16626 2.07685 2.04760 2.15826 2.08267 2.13121 2.06930 2.09567 2.12055 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0.00001 -0.00005 -0.00044 -0.00049 -0.00017 -0.00034 -0.00061 -0.00078 0.00051 0.00036 0.00057 0.00042 -0.00039 -0.00043 -0.00044 -0.00049 0.00002 0.00005 0.00018 0.00022 0.00002 0.00000 -0.00014 -0.00017 0.00016 0.00009 0.00009 0.00002 -0.00070 -0.00082 -0.00046 -0.00058 -0.00045 -0.00019 -0.00069 -0.00043 -0.00015 -0.00002 0.00001 0.00013 -0.00014 -0.00004 -0.00029 -0.00019 0.00073 0.00046 0.00070 0.00043 -0.00016 -0.00009 -0.00013 -0.00006 0.00019 0.00004 0.00024 0.00009 0.00001 0.00001 0.00004 0.00004 -0.00011 -0.00006 -0.00022 -0.00017 0.00002 0.00015 -0.00005 0.00008 -0.00006 -0.00004 -0.00006 0.00001 0.00003 0.00001 0.00009 0.00003 0.00024 0.00018 0.00005 -0.00008 0.00005 -0.00008 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00004 -0.00003 0.00000 0.00000 -0.00005 0.00002 0.00005 -0.00006 0.00001 -0.00004 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00009 -0.00004 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00004 0.00003 0.00000 0.00000 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0.00074 0.00054 0.00098 0.00077 0.00051 0.00100 0.00017 0.00066 -0.00057 -0.00047 -0.00027 -0.00018 -0.00036 -0.00048 -0.00096 -0.00109 -0.00010 -0.00030 -0.00058 -0.00078 0.00077 0.00049 0.00089 0.00061 -0.00053 -0.00077 -0.00066 -0.00089 -0.00002 0.00001 0.00017 0.00021 0.00005 0.00001 -0.00015 -0.00018 0.00016 0.00011 0.00008 0.00003 -0.00084 -0.00110 -0.00064 -0.00090 -0.00039 -0.00028 -0.00048 -0.00037 -0.00015 0.00012 0.00013 0.00040 -0.00019 -0.00005 -0.00047 -0.00033 0.00057 0.00046 0.00054 0.00043 -0.00015 -0.00008 -0.00011 -0.00005 0.00027 0.00005 0.00050 0.00027 0.00002 0.00001 0.00006 0.00005 -0.00020 -0.00006 -0.00034 -0.00021 0.00002 0.00015 -0.00005 0.00008 -0.00005 -0.00003 -0.00005 0.00000 0.00002 0.00000 0.00016 0.00002 0.00039 0.00025 0.00005 -0.00008 0.00006 -0.00007 2.62826 1.86949 2.62547 1.87143 2.40173 2.40333 2.38389 2.38441 2.90595 2.90166 2.88027 2.08948 2.62068 2.77157 2.61855 2.78645 2.79793 2.80648 2.69701 2.68045 2.69547 2.68102 2.56537 2.06921 2.93937 2.93296 2.82057 2.67081 2.81529 2.67151 2.66989 2.07314 2.67000 2.07145 2.66576 2.06891 2.66501 2.06905 2.85748 2.08199 2.67185 2.06916 2.67195 2.06937 2.06829 2.06835 2.08672 2.09359 2.09345 1.96538 1.95129 1.92412 1.91743 1.83616 2.05918 1.83457 1.87690 2.10226 2.09339 2.08743 2.21079 1.99420 2.07768 2.04475 2.07162 2.16625 2.07684 2.04761 2.15827 2.08268 2.13127 2.06924 2.09564 2.12063 2.06690 2.13671 2.04182 2.10434 2.14501 2.06739 2.07050 2.13053 2.06648 2.08572 2.09709 2.10156 2.08432 2.09327 2.10390 2.08565 2.09337 2.13103 2.05876 2.09503 2.13454 2.05359 2.10685 2.11847 2.05762 2.10733 2.11270 2.06270 2.10323 2.05839 2.12156 2.10275 2.05831 2.12211 2.17879 2.07312 2.03125 2.10062 2.08707 2.09545 2.10161 2.08650 2.09502 2.08440 2.10090 2.09784 2.08317 2.10141 2.09854 1.94412 1.94124 1.93919 1.88757 1.88587 1.86272 -2.74258 0.43373 -2.58988 0.58328 2.17929 -0.97762 -1.80569 1.32058 0.20982 -2.94709 1.85855 -1.24826 -0.36325 2.81312 -2.45414 0.72223 2.06402 -1.05078 -1.99417 1.17422 0.07449 -3.04030 0.02868 3.13348 -3.09764 0.00715 -0.03132 3.08452 3.09508 -0.07226 0.03540 -3.13990 3.14072 -0.03458 -0.01547 3.09321 -3.12515 -0.01647 -3.12269 0.02085 0.05623 -3.08342 -3.10024 0.04671 0.07453 -3.06171 -0.04825 3.11580 3.09146 -0.02768 -3.11137 0.05463 0.03215 -3.08503 -0.05855 3.11256 3.07785 -0.03422 -3.10782 0.06701 0.03905 -3.06931 -3.11578 0.03242 -0.00192 -3.13691 0.04509 -3.08963 -3.07192 0.07655 -0.01095 3.13861 -3.12084 0.02873 3.13290 -0.01573 -0.03093 3.10363 0.00473 3.14129 -3.11457 0.02199 -3.12378 0.00965 -0.01139 3.12203 0.00614 3.14093 -3.10606 0.02873 -0.01372 3.13697 3.10429 -0.02820 -0.01587 3.13695 3.09342 -0.03694 0.01421 -3.13760 -3.12216 0.00921 0.01773 -3.13676 -3.11682 0.01188 0.00696 2.11412 -2.09663 -3.14109 -1.03393 1.03851 -0.00980 -3.14119 3.12265 -0.00875 -0.01296 3.14151 3.11735 -0.01137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000010 0.006160 0.001274 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.088755e-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 R47 R48 R49 1 1 2 2 3 4 5 6 7 7 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 16 17 17 18 18 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 30 30 30 10 42 11 43 15 16 19 20 8 9 14 31 10 15 11 16 12 13 17 21 18 22 25 32 19 20 19 23 20 24 26 33 27 34 28 35 29 36 30 37 28 38 29 39 40 41 44 45 46 1.3908 0.9893 1.3893 0.9903 1.2709 1.2718 1.2615 1.2618 1.5378 1.5355 1.5242 1.1057 1.3868 1.4666 1.3857 1.4746 1.4806 1.4851 1.4272 1.4184 1.4264 1.4187 1.3575 1.095 1.5555 1.5521 1.4926 1.4133 1.4898 1.4137 1.4128 1.0971 1.4129 1.0961 1.4107 1.0948 1.4103 1.0949 1.5121 1.1017 1.4139 1.095 1.4139 1.0951 1.0945 1.0945 1.1043 1.1079 1.1078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 8 8 8 9 9 14 7 7 10 7 7 11 1 1 8 2 2 9 10 10 17 11 11 18 7 7 25 3 3 8 4 4 9 12 12 19 13 13 20 5 5 15 6 6 16 12 12 26 13 13 27 17 17 28 18 18 29 14 14 30 21 21 28 22 22 29 23 23 26 24 24 27 25 25 25 44 44 45 1 2 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 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 28 28 28 29 29 29 30 30 30 30 30 30 42 43 9 14 31 14 31 31 10 15 15 11 16 16 8 12 12 9 13 13 17 21 21 18 22 22 25 32 32 8 19 19 9 20 20 19 23 23 20 24 24 15 17 17 16 18 18 26 33 33 27 34 34 28 35 35 29 36 36 30 37 37 28 38 38 29 39 39 26 40 40 27 41 41 44 45 46 45 46 46 112.6082 111.7966 110.2569 109.8534 105.2084 117.979 105.111 107.5349 120.4487 119.9468 119.5985 126.6693 114.262 119.0402 117.1582 118.6907 124.1175 118.9948 117.3188 123.6589 119.3285 122.1091 118.5623 120.0732 121.4985 118.4276 122.4263 116.9824 120.5735 122.9066 118.4483 118.6294 122.0694 118.3997 119.5047 120.1527 120.408 119.4267 119.9341 120.543 119.5015 119.9389 122.1013 117.9585 120.0368 122.3004 117.6612 120.7105 121.3763 117.8988 120.7389 121.0412 118.1935 120.5054 117.9396 121.5544 120.4781 117.9344 121.5863 124.8346 118.7835 116.3809 120.3562 119.5815 120.0601 120.4129 119.5488 120.0351 119.4297 120.3706 120.197 119.3586 120.4001 120.2371 111.3914 111.2253 111.1104 108.1479 108.05 106.7252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D116 D117 D118 D119 42 42 43 43 9 9 14 14 31 31 8 8 14 14 31 31 8 8 9 9 31 31 7 7 15 15 7 7 10 10 7 7 16 16 7 7 11 11 1 1 8 8 2 2 9 9 10 10 21 21 10 10 17 17 11 11 22 22 11 11 18 18 7 7 32 32 3 3 8 8 4 4 9 9 12 12 23 23 12 12 19 19 13 13 24 24 13 13 20 20 12 12 33 33 13 13 34 34 17 17 35 35 18 18 36 36 14 14 14 37 37 37 21 21 38 38 22 22 39 1 1 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 26 26 26 26 27 27 27 10 10 11 11 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 14 14 10 10 10 10 15 15 15 15 11 11 11 11 16 16 16 16 12 12 12 12 13 13 13 13 17 17 17 17 21 21 21 21 18 18 18 18 22 22 22 22 25 25 25 25 19 19 19 19 20 20 20 20 19 19 19 19 23 23 23 23 20 20 20 20 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 28 28 28 28 29 29 29 8 12 9 13 10 15 10 15 10 15 11 16 11 16 11 16 25 32 25 32 25 32 1 12 1 12 3 19 3 19 2 13 2 13 4 20 4 20 17 21 17 21 18 22 18 22 19 23 19 23 26 33 26 33 20 24 20 24 27 34 27 34 30 37 30 37 5 17 5 17 6 18 6 18 5 15 5 15 28 35 28 35 6 16 6 16 29 36 29 36 28 38 28 38 29 39 29 39 26 40 26 40 27 41 27 41 44 45 46 44 45 46 23 40 23 40 24 41 24 -157.1277 24.894 -148.3 33.5354 124.8648 -56.0262 -103.4579 75.6511 12.0166 -168.8744 106.4503 -71.575 -20.8485 161.1262 -140.639 41.3358 118.2539 -60.2153 -114.2545 67.2762 4.2633 -174.2059 1.6558 179.5136 -177.4563 0.4015 -1.8372 176.6992 177.2793 -4.1842 1.9991 -179.96 179.9399 -2.0192 -0.854 177.2547 -179.0424 -0.9337 -178.8962 1.2225 3.2766 -176.6046 -177.625 2.6934 4.3037 -175.3779 -2.8088 178.4936 177.0767 -1.6209 -178.2381 3.1738 1.8798 -176.7083 -3.3533 178.3361 176.338 -1.9727 -178.0677 3.8386 2.2456 -175.848 -178.53 1.8511 -0.1145 -179.7333 2.6314 -176.9596 -175.9712 4.4379 -0.6053 179.8454 -178.7834 1.6674 179.5105 -0.908 -1.7792 177.8023 0.2821 179.9858 -178.4248 1.2788 -179.0118 0.5266 -0.6834 178.8549 0.36 179.967 -177.958 1.6491 -0.802 179.7325 177.8341 -1.6314 -0.9106 179.7336 177.2362 -2.1196 0.8256 -179.7677 -178.8671 0.5396 1.0147 -179.7317 -178.5778 0.6759 0.4019 121.1321 -120.1251 -179.971 -59.2408 59.502 -0.5707 -179.9785 178.8922 -0.5156 -0.7453 179.9998 178.6075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 384.2531999999997 AuxInfo=1/0/N:30,25,26,27,28,29,14,21,22,23,24,12,13,17,18,7,8,9,10,11,19,20,15,16,1,2,5,6,3,4/E:(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1,29.1,30.1/rA:46OOO1O1O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s2s9;s10;s11;s7;s3s8;s4s9;s12;s13;s5s15s17;s6s16s18;s12;s13;s17;s18;s14;s21;s22;s23s26;s24s27;s25;s7;s14;s21;s22;s23;s24;s25;s26;s27;s28;s29;s1;s2;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.683910 0.000000 4.691199 3.206932 0.000000 3.618401 4.690391 4.624795 0.000000 5.239835 5.423012 2.912478 6.838550 0.000000 5.767012 5.301745 4.515233 2.899855 7.099006 0.000000 2.777215 2.927554 3.050835 2.893559 4.751727 4.701682 0.000000 2.328110 3.806008 2.405000 3.486926 3.554140 4.798307 1.516704 0.000000 3.945566 2.346472 2.923766 2.390535 5.388469 3.576775 1.510804 2.486586 0.000000 1.365509 5.133598 3.527522 3.818471 3.951794 5.359684 2.508176 1.359185 3.590185 0.000000 5.222639 1.365521 3.027122 3.526733 5.677572 3.985592 2.567079 3.475173 1.357947 4.735448 0.000000 2.455492 6.251959 3.990436 4.982897 3.576938 6.032873 3.898541 2.502776 4.842847 1.481614 5.888622 0.000000 6.418208 2.444329 3.885877 4.004058 6.729292 3.584636 3.933664 4.731373 2.499952 5.931769 1.485675 6.993843 0.000000 3.661670 2.627458 3.587743 4.277550 4.803465 6.035259 1.508514 2.461974 2.532722 3.424014 2.983842 4.704141 4.460349 0.000000 3.681013 3.721669 1.203297 4.450253 2.430112 4.919821 2.592278 1.475803 3.036631 2.438817 3.562862 2.884159 4.662269 3.180903 0.000000 4.050189 3.695884 3.725015 1.204754 6.236605 2.423235 2.513735 3.155809 1.479440 3.881227 2.441684 5.030121 2.878306 3.834705 3.808774 0.000000 3.702102 6.230370 3.543787 5.840979 2.386387 6.408042 4.427028 2.918052 5.237876 2.480532 6.034750 1.410716 7.097408 5.025944 2.557627 5.621874 0.000000 6.490566 3.708232 4.292582 3.568442 7.199826 2.385872 4.420830 5.030264 2.921842 6.046730 2.491990 7.008381 1.409729 5.311286 5.020449 2.554723 7.209038 0.000000 4.166250 5.084321 2.393511 5.766269 1.202371 6.170833 3.896581 2.536069 4.573533 2.832326 5.093683 2.504580 6.173580 4.252656 1.561634 5.266515 1.496531 6.501730 0.000000 5.401332 4.201649 3.998793 2.399966 6.754586 1.202841 3.853712 4.246208 2.550131 5.025059 2.853796 5.928792 2.505532 5.075019 4.449236 1.556706 6.304359 1.494786 5.870891 0.000000 2.915307 7.554793 5.314959 5.607535 4.774089 6.709145 5.019254 3.757853 5.949130 2.522868 7.093108 1.398114 8.136344 5.891772 4.254324 5.894196 2.427604 7.999768 3.789512 6.775382 0.000000 7.698461 2.877325 4.834423 5.340337 7.556099 4.777174 5.081043 5.929590 3.756880 7.192949 2.522060 8.244166 1.399323 5.303808 5.725658 4.253484 8.234604 2.424921 7.170081 3.788656 9.439985 0.000000 4.872050 7.513985 4.643567 7.068473 2.938686 7.378387 5.821581 4.309733 6.580069 3.771335 7.331507 2.434473 8.313672 6.389279 3.815219 6.878856 1.396135 8.351295 2.515102 7.425424 2.805760 9.423161 0.000000 7.808791 4.869534 5.459134 4.685449 8.354814 2.924143 5.816627 6.387783 4.315818 7.367963 3.782098 8.252418 2.435697 6.677688 6.282970 3.818155 8.406356 1.397184 7.706687 2.510030 9.188886 2.803028 9.468376 0.000000 3.973833 3.621926 4.910520 4.917418 5.814045 7.059243 2.495602 3.493992 3.570116 4.126243 4.042570 5.429895 5.453787 1.335890 4.402628 4.714360 5.911975 6.319190 5.300305 6.079547 6.461643 6.200352 7.243123 7.659084 0.000000 4.307258 8.642141 6.097213 6.872295 5.069462 7.630676 6.283494 4.915497 7.155959 3.798615 8.221024 2.423218 9.210870 7.093084 5.105520 7.097757 2.794083 9.034984 4.290486 7.820918 1.400827 10.487573 2.423788 10.160572 7.703576 0.000000 8.837282 4.272073 5.901366 6.137324 8.672307 5.064835 6.331952 7.119521 4.917497 8.335799 3.800694 9.328045 2.425782 6.671473 6.864840 5.108671 9.306547 2.793183 8.285210 4.287926 10.469295 1.400132 10.432911 2.422065 7.559309 11.475463 0.000000 5.113637 8.626460 5.820456 7.515448 4.320461 7.935354 6.620858 5.137944 7.428102 4.284303 8.326837 2.803471 9.292002 7.305670 4.932069 7.528413 2.419612 9.194852 3.797918 8.112290 2.426342 10.482639 1.401182 10.290549 8.043061 1.396462 11.461742 0.000000 8.887818 5.095021 6.167668 5.867861 9.030451 4.308032 6.642310 7.316230 5.143616 8.413584 4.292253 9.333216 2.807049 7.262499 7.104737 4.937251 9.383762 2.420554 8.522684 3.793830 10.359009 2.425924 10.453990 1.400271 8.201156 11.329216 1.396777 11.375543 0.000000 5.289097 4.274905 5.868109 6.376365 6.406474 8.413389 3.892245 4.753724 4.854280 5.386059 5.042300 6.553244 6.400620 2.491259 5.429497 6.102288 6.871093 7.439867 6.138608 7.384686 7.597416 6.902230 8.122708 8.729495 1.491698 8.752555 8.274739 8.984872 9.096521 0.000000 2.261168 3.843310 4.077440 2.477451 5.617989 4.893951 1.134459 2.152802 2.128664 2.578887 3.341613 4.057399 4.567920 2.165367 3.503495 2.592027 4.896323 4.872790 4.668314 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4.105298 4.924630 5.819298 6.261754 6.267404 2.588142 6.294750 7.020766 6.869558 7.218860 4.098988 0.000000 4.430884 2.423789 2.814262 4.996655 5.185357 6.795715 2.244224 2.847820 3.046934 3.954445 3.158558 5.056471 4.602023 1.094982 3.076352 4.453963 5.268805 5.640552 4.464991 5.632676 6.254582 5.270629 6.585677 6.973369 2.134014 7.397051 6.677471 7.546869 7.424094 2.794196 3.106882 0.000000 2.599747 8.017217 6.262193 5.243783 5.837575 7.803070 5.186734 4.177226 6.285533 2.795363 7.560272 2.199081 8.692293 5.917324 5.005990 6.175595 3.454334 8.671376 4.722634 7.523874 1.097063 9.997075 3.916968 9.930523 6.213952 2.156421 11.102553 3.430157 11.077427 7.287852 4.813895 6.490203 0.000000 8.032771 2.546566 4.860281 6.241017 7.394493 5.829769 5.275569 6.158683 4.159216 7.500652 2.780203 8.579250 2.195035 5.283143 5.888714 4.983288 8.449500 3.449218 7.209628 4.711891 9.928496 1.096147 9.681245 3.915433 6.135902 10.991483 2.159009 10.885315 3.431884 6.731459 6.034228 4.937125 10.279400 0.000000 5.884890 7.986140 5.044080 6.965168 2.513307 8.545535 6.511892 4.988972 7.075725 4.664477 7.752433 3.441950 8.605978 7.157627 4.224581 7.234720 2.155478 8.744603 2.680459 8.116687 3.915383 9.564936 1.094820 9.767765 8.161447 3.443463 10.502867 2.192035 10.596651 9.079021 6.996758 6.986815 5.011333 9.770025 0.000000 8.215477 5.875969 6.716472 5.044182 8.330464 2.517772 6.496162 7.050119 5.002827 7.887132 4.677417 8.762710 3.442654 7.557092 7.094389 4.220946 8.795321 2.155817 8.010254 2.680744 9.819584 3.914984 9.840845 1.094895 8.445019 10.760551 3.442788 10.771886 2.192080 9.672403 6.723102 7.787743 10.084918 5.009682 10.043286 0.000000 3.563136 4.462378 5.314870 4.663828 7.350828 6.918875 2.724499 3.815319 3.812670 4.151875 4.555453 5.526418 5.869208 2.120610 4.997219 4.650861 6.439648 6.496368 6.271739 6.018989 6.238192 6.801461 7.773913 7.843723 1.101734 7.609354 8.098392 8.293827 8.565616 2.231774 2.314798 3.101563 5.933448 6.699412 8.521311 8.436248 0.000000 4.957586 9.834277 7.543797 7.177774 6.165215 9.419586 7.245625 5.955467 8.226749 4.707586 9.403413 3.447746 10.449188 7.965091 6.300309 8.065883 3.917795 10.370880 5.409688 9.251940 2.173110 11.710486 3.433298 11.534868 8.410625 1.094953 12.747476 2.179205 12.670316 9.383184 7.069892 8.328891 2.466913 12.010005 4.355716 11.621665 8.273430 0.000000 9.918523 4.912617 6.781688 7.532773 8.967935 6.164222 7.314966 8.110728 5.950805 9.385757 4.704609 10.382996 3.448206 7.591721 7.776715 6.285469 10.172187 3.915621 8.929898 5.404368 11.710093 2.172928 11.308106 3.432236 8.447611 12.703948 1.095067 12.523912 2.179070 9.125172 7.961667 7.332295 12.091345 2.471137 11.307179 4.355306 8.877170 13.717131 0.000000 6.232699 9.860581 7.107771 7.905470 4.937721 9.765296 7.797561 6.293367 8.577523 5.426343 9.518922 3.946309 10.450387 8.495653 6.040807 8.527600 3.444477 10.436094 4.687523 9.531317 3.444057 11.566656 2.179248 11.498737 9.241341 2.180295 12.527948 1.094496 12.498081 10.170460 7.962932 8.564973 4.327934 11.834699 2.536998 11.634931 9.370204 2.512873 13.416320 0.000000 10.030944 6.203596 7.560112 7.104435 9.394996 4.941385 7.825706 8.500429 6.300009 9.578911 5.433172 10.494294 3.948417 8.533420 8.295588 6.032662 10.349741 3.444519 9.294324 4.686184 11.700170 3.444967 11.407487 2.179240 9.426836 12.639568 2.180790 12.507125 1.094530 10.397190 8.269683 8.511420 12.046735 4.330660 11.454340 2.537681 9.625810 13.584417 2.513247 13.360026 0.000000 0.989295 6.702687 5.569593 3.648767 6.002893 6.365981 3.739071 3.195807 4.783696 1.992723 6.132700 2.555197 7.245667 4.621807 4.439174 4.616346 3.955437 7.204414 4.757560 6.031504 2.508317 8.584189 4.928951 8.491314 4.843616 3.868542 9.685858 4.901832 9.650809 6.106507 3.106367 5.413505 1.944504 8.902950 5.954012 8.668311 4.384451 4.353682 10.692285 5.919850 10.633502 0.000000 6.618965 0.990306 3.174119 5.533251 5.854845 5.979881 3.864477 4.588297 3.179530 5.968160 1.983111 6.997044 2.551651 3.656091 4.233535 4.410179 6.843551 3.938803 5.599235 4.735372 8.365256 2.519206 8.091152 4.910970 4.672289 9.409676 3.867976 9.294589 4.889827 5.264336 4.809310 3.099998 8.757932 1.984478 8.209931 5.931978 5.416969 10.438364 4.358957 10.252216 5.906160 7.542973 0.000000 5.754598 4.247692 5.227572 6.922722 7.339749 8.846988 4.212930 4.962089 5.152283 5.699563 5.197846 6.775852 6.542532 2.691700 5.403064 6.501840 7.188679 7.662176 6.617555 7.700446 7.705788 6.976734 8.414086 8.945345 2.173461 8.860925 8.367300 9.185741 9.264606 1.104254 4.620106 2.482707 7.713202 6.411175 8.883234 9.798054 3.137230 9.646692 8.862424 10.174376 10.327596 6.677127 4.830731 0.000000 5.279048 5.540581 6.230419 7.039055 8.061951 9.291648 4.579090 5.265943 5.788257 5.597984 6.196207 6.657112 7.591033 3.275183 6.058305 6.918951 7.366822 8.515270 7.150231 8.273787 7.301173 8.235502 8.548308 9.855455 2.174150 8.494487 9.615811 9.066211 10.358227 1.107888 4.589855 3.571310 7.076350 7.815086 9.191929 10.591250 2.602178 9.121968 10.213838 10.054974 11.431778 6.067141 6.284307 1.791338 0.000000 5.989493 4.815648 6.356218 6.931611 8.637575 8.794230 4.586635 5.684347 5.402581 6.304465 5.531694 7.564108 6.758308 3.268497 6.448586 6.577130 8.222163 7.755729 7.778564 7.726753 8.373872 7.227001 9.519152 8.994173 2.172652 9.651875 8.544854 10.176922 9.355272 1.107814 4.639269 3.562126 8.173386 6.746723 10.109990 9.786468 2.601928 10.353267 9.061237 11.212719 10.388588 6.851221 5.536841 1.790168 1.777941 0.000000 0.2474240 0.1004557 0.0909757 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= 316 316 316 316 316 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 22578 NPrTT= 118048 LenC2= 18527 LenP2D= 56895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 1.40D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 312 312 312 312 312 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1373.12493106681 -1373.27899719343 -0.154066126614 -1373.46728768954 -0.188290496115 -1371.40614144457 2.061146244971 -1373.43001445237 -2.023873007793 -1373.61659951638 -0.186585064011 -1373.66244385611 -0.045844339739 -1373.66446141528 -0.002017559168 -1373.66477140618 -0.000309990894 -1373.66486956197 -0.000098155796 -1373.66487790949 -0.000008347520 -1373.66488323879 -0.000005329292 -1373.66489778879 -0.000014550009 -1373.66488074179 0.000017047005 -1373.66490009150 -0.000019349707 -1373.66490092991 -0.000000838411 -1373.66490094127 -0.000000011361 -1373.66490094173 -0.000000000464 -1373.66490094184 -0.000000000106 -1373.66490094182 0.000000000019 -1373.66490094 20 1.368934228124e+03 -8.795859929982e+03 3.259461542132e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353298 IEndB= 353298 NGot= 402653184 MDV= 402427083 LenX= 402427083 LenY= 402316418 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. -2.28845935e-01 -2.89988892e-01 3.73823400e-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 46 8 8 8 8 8 8 6 6 6 6 6 6 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 -0.008205673 -0.022188758 -0.010273395 0.009352466 0.010987848 0.022691301 0.077655839 0.048107319 0.006404526 -0.043260232 -0.064718769 -0.044556262 -0.010164051 0.056203067 0.061670120 -0.020490995 0.028980094 -0.075788443 0.003221233 -0.019564317 -0.006071217 0.015786722 0.008577471 0.006273562 -0.012130453 -0.007445411 -0.014588799 -0.013993342 0.007883160 -0.000538995 0.014516477 0.005980067 -0.009700555 0.012301613 -0.004420551 0.002023989 -0.011657077 -0.008763780 0.004603786 -0.004871637 0.009356644 -0.009014230 -0.079439373 -0.042075395 -0.005306979 0.044733034 0.064294135 0.039923903 0.002727899 0.004432538 0.005766051 -0.004938813 0.001076901 -0.007338097 0.010811195 -0.053617965 -0.060221363 0.020404312 -0.029774177 0.072231527 -0.000344889 -0.005916046 -0.001599027 -0.000553368 0.000491643 0.007107037 -0.002743883 0.008843080 0.004899217 0.000071404 0.002560238 -0.009707958 -0.001895152 -0.010362714 0.011099460 -0.007762533 -0.007036376 -0.008270115 0.008612345 0.003364434 0.008650966 -0.008658422 0.009449825 -0.000964141 0.009024530 0.004064189 -0.007918297 0.000266512 -0.001286480 0.009771333 0.002109957 0.014704990 0.007522624 -0.002485749 -0.002088798 0.004598482 -0.002570331 -0.003094585 -0.004490680 0.003849405 -0.000542635 0.004061677 0.001116079 0.000266994 0.001100814 -0.001403671 -0.000388879 -0.000713638 -0.000065247 -0.002138091 -0.007389423 -0.001954890 -0.000642447 -0.001688474 0.002419777 0.000777802 0.001367894 -0.002301689 0.001493608 -0.001172630 0.002916041 0.000828087 -0.001101978 0.004886912 -0.000058814 0.003938319 -0.004445883 -0.002582750 -0.002183477 0.000695192 0.004711188 0.000165773 -0.004261223 -0.003805006 0.002653832 0.003119630 -0.004922578 0.002071979 0.079439373 0.021761953 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1373.70939607521 -1373.70942679076 -0.000030715550 -1373.70941712729 0.000009663468 -1373.70942743136 -0.000010304068 -1373.70942397264 0.000003458723 -1373.70942050864 0.000003464001 -1373.70950957353 -0.000089064892 -1373.70952207133 -0.000012497802 -1373.70952178736 0.000000283977 -1373.70952209031 -0.000000302953 -1373.70952210150 -0.000000011189 -1373.70952210243 -0.000000000930 -1373.70952210256 -0.000000000131 -1373.70952210265 -0.000000000093 -1373.70952210271 -0.000000000055 -1373.70952210 15 1.367186098756e+03 -8.714521104527e+03 3.220036422161e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353298 IEndB= 353298 NGot= 402653184 MDV= 402427083 LenX= 402427083 LenY= 402316418 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. (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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AuxInfo=1/0/N:30,25,26,27,28,29,14,21,22,23,24,12,13,17,18,7,8,9,10,11,19,20,15,16,1,2,5,6,3,4/E:(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1,29.1,30.1/rA:46OOO1O1O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s2s9;s10;s11;s7;s3s8;s4s9;s12;s13;s5s15s17;s6s16s18;s12;s13;s17;s18;s14;s21;s22;s23s26;s24s27;s25;s7;s14;s21;s22;s23;s24;s25;s26;s27;s28;s29;s1;s2;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000276836 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C24H16O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 384.2531999999997 0 1 AuxInfo=1/0/N:30,25,26,27,28,29,14,21,22,23,24,12,13,17,18,7,8,9,10,11,19,20,15,16,1,2,5,6,3,4/E:(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1,29.1,30.1/rA:46OOO1O1O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s2s9;s10;s11;s7;s3s8;s4s9;s12;s13;s5s15s17;s6s16s18;s12;s13;s17;s18;s14;s21;s22;s23s26;s24s27;s25;s7;s14;s21;s22;s23;s24;s25;s26;s27;s28;s29;s1;s2;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5428.inp" -scrdir="/scratch/" chk=000276836-Freq.chk nprocshared=4 mem=3GB #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 000276836 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 16 16 16 16 16 16 12 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 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 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| 0.000206 0.000057 0.084966 0.025318 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.493257e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2753.5890803744 332 784 332 104 104 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 46 46 46 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 0 384.2531999999997 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9.834277 7.543796 7.177773 6.165215 9.419585 7.245625 5.955467 8.226748 4.707586 9.403413 3.447746 10.449188 7.965091 6.300308 8.065882 3.917795 10.370879 5.409688 9.251940 2.173110 11.710486 3.433298 11.534867 8.410625 1.094952 12.747475 2.179205 12.670315 9.383185 7.069892 8.328891 2.466914 12.010004 4.355716 11.621664 8.273430 0.000000 9.918523 4.912618 6.781688 7.532773 8.967935 6.164222 7.314966 8.110729 5.950806 9.385757 4.704609 10.382996 3.448206 7.591722 7.776716 6.285469 10.172187 3.915622 8.929899 5.404368 11.710093 2.172927 11.308105 3.432235 8.447611 12.703948 1.095068 12.523912 2.179070 9.125172 7.961667 7.332296 12.091344 2.471138 11.307178 4.355305 8.877170 13.717131 0.000000 6.232698 9.860581 7.107770 7.905470 4.937721 9.765296 7.797560 6.293367 8.577522 5.426343 9.518922 3.946308 10.450387 8.495652 6.040807 8.527599 3.444477 10.436093 4.687523 9.531317 3.444057 11.566656 2.179248 11.498737 9.241341 2.180294 12.527947 1.094496 12.498081 10.170460 7.962931 8.564973 4.327935 11.834698 2.536998 11.634930 9.370203 2.512873 13.416320 0.000000 10.030944 6.203596 7.560113 7.104435 9.394997 4.941386 7.825705 8.500429 6.300010 9.578912 5.433172 10.494294 3.948417 8.533420 8.295588 6.032662 10.349741 3.444519 9.294324 4.686184 11.700170 3.444967 11.407487 2.179240 9.426836 12.639568 2.180790 12.507126 1.094530 10.397190 8.269683 8.511420 12.046735 4.330660 11.454340 2.537682 9.625810 13.584417 2.513247 13.360026 0.000000 0.989295 6.702687 5.569593 3.648767 6.002893 6.365981 3.739071 3.195806 4.783696 1.992723 6.132701 2.555197 7.245667 4.621807 4.439174 4.616346 3.955436 7.204414 4.757559 6.031505 2.508316 8.584190 4.928951 8.491315 4.843616 3.868542 9.685858 4.901832 9.650809 6.106508 3.106368 5.413505 1.944503 8.902950 5.954011 8.668311 4.384452 4.353682 10.692285 5.919849 10.633502 0.000000 6.618966 0.990306 3.174119 5.533252 5.854846 5.979881 3.864477 4.588298 3.179531 5.968160 1.983111 6.997045 2.551652 3.656091 4.233536 4.410180 6.843551 3.938804 5.599235 4.735372 8.365257 2.519206 8.091152 4.910971 4.672289 9.409677 3.867976 9.294589 4.889828 5.264336 4.809311 3.099999 8.757932 1.984478 8.209931 5.931979 5.416969 10.438364 4.358958 10.252216 5.906160 7.542973 0.000000 5.754599 4.247693 5.227572 6.922723 7.339749 8.846989 4.212931 4.962090 5.152283 5.699564 5.197846 6.775853 6.542532 2.691700 5.403065 6.501840 7.188680 7.662177 6.617555 7.700446 7.705789 6.976735 8.414086 8.945345 2.173462 8.860926 8.367301 9.185741 9.264606 1.104254 4.620107 2.482707 7.713202 6.411175 8.883234 9.798054 3.137230 9.646692 8.862425 10.174375 10.327597 6.677128 4.830732 0.000000 5.279049 5.540581 6.230418 7.039056 8.061951 9.291649 4.579091 5.265944 5.788257 5.597984 6.196207 6.657113 7.591033 3.275184 6.058306 6.918951 7.366822 8.515271 7.150230 8.273787 7.301173 8.235503 8.548308 9.855455 2.174151 8.494488 9.615812 9.066211 10.358228 1.107889 4.589855 3.571310 7.076350 7.815086 9.191929 10.591250 2.602179 9.121968 10.213839 10.054974 11.431779 6.067142 6.284307 1.791338 0.000000 5.989494 4.815648 6.356218 6.931612 8.637575 8.794230 4.586635 5.684348 5.402581 6.304465 5.531693 7.564108 6.758308 3.268497 6.448587 6.577130 8.222163 7.755729 7.778563 7.726753 8.373872 7.227001 9.519152 8.994173 2.172652 9.651876 8.544854 10.176922 9.355272 1.107814 4.639269 3.562126 8.173386 6.746723 10.109990 9.786468 2.601929 10.353267 9.061237 11.212719 10.388588 6.851222 5.536841 1.790168 1.777942 0.000000 C24H16O6 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 0 384.2531999999997 AuxInfo=1/0/N:30,25,26,27,28,29,14,21,22,23,24,12,13,17,18,7,8,9,10,11,19,20,15,16,1,2,5,6,3,4/E:(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,27.1,28.1,29.1,30.1/rA:46OOO1O1O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s1s8;s2s9;s10;s11;s7;s3s8;s4s9;s12;s13;s5s15s17;s6s16s18;s12;s13;s17;s18;s14;s21;s22;s23s26;s24s27;s25;s7;s14;s21;s22;s23;s24;s25;s26;s27;s28;s29;s1;s2;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2474240 0.1004557 0.0909757 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= 22578 NPrTT= 118048 LenC2= 18527 LenP2D= 56895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 1.40D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 311 312 312 312 312 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1373.16672710690 -1373.22691330244 -0.060186195538 -1373.11128802438 0.115625278064 -1371.28308389116 1.828204133215 -1371.28339652522 -0.000312634057 -1369.80202974484 1.481366780381 -1363.00932034876 6.792709396076 -1364.83988491382 -1.830564565055 -1372.58483199814 -7.744947084318 -1368.24968881772 4.335143180416 -1373.36180292774 -5.112114110022 -1371.60217680080 1.759626126943 -1373.48873840508 -1.886561604275 -1373.67555469018 -0.186816285105 -1373.69894623254 -0.023391542364 -1373.70764227734 -0.008696044793 -1373.70937004573 -0.001727768390 -1373.70947857538 -0.000108529656 -1373.70951518723 -0.000036611849 -1373.70951823526 -0.000003048028 -1373.70952162582 -0.000003390564 -1373.70952177494 -0.000000149119 -1373.70952192739 -0.000000152445 -1373.70952195457 -0.000000027177 -1373.70952196309 -0.000000008526 -1373.70952196478 -0.000000001686 -1373.70952196491 -0.000000000133 -1373.70952196493 -0.000000000024 -1373.70952196498 -0.000000000044 -1373.70952196497 0.000000000004 -1373.70952196 30 1.367186124918e+03 -8.714521375327e+03 3.220036648070e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353842 IEndB= 353842 NGot= 402653184 MDV= 402426539 LenX= 402426539 LenY= 402315874 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652388 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= 700000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.37D-14 1.00D-09 XBig12= 1.50D+03 1.37D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.37D-14 1.00D-09 XBig12= 5.10D+02 2.47D+00. 138 vectors produced by pass 2 Test12= 2.37D-14 1.00D-09 XBig12= 1.36D+00 9.00D-02. 138 vectors produced by pass 3 Test12= 2.37D-14 1.00D-09 XBig12= 9.03D-04 1.51D-03. 120 vectors produced by pass 4 Test12= 2.37D-14 1.00D-09 XBig12= 1.76D-07 2.53D-05. 31 vectors produced by pass 5 Test12= 2.37D-14 1.00D-09 XBig12= 2.24D-11 4.15D-07. 3 vectors produced by pass 6 Test12= 2.37D-14 1.00D-09 XBig12= 8.53D-15 7.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 706 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 303.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 405.098 -14.456 253.632 -70.017 2.447 250.389 816.697 -60.493 479.640 -323.229 39.237 713.593 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12918.600S 2018-03-21T05:32:22.000+01:00 -18.82230 -18.81213 -18.77540 -18.77205 -18.75845 -18.75635 -10.00403 -10.00254 -10.00021 -9.99942 -9.99076 -9.98721 -9.95966 -9.95453 -9.94629 -9.94487 -9.94384 -9.94077 -9.94068 -9.93980 -9.93776 -9.93657 -9.93409 -9.93301 -9.93027 -9.92843 -9.91950 -9.89186 -9.88760 -9.88312 -1.00489 -0.99652 -0.97356 -0.97046 -0.94272 -0.93996 -0.82029 -0.81581 -0.77449 -0.75637 -0.73147 -0.71841 -0.71410 -0.69912 -0.69685 -0.65104 -0.64336 -0.63872 -0.60050 -0.58939 -0.58398 -0.57712 -0.56458 -0.54920 -0.53259 -0.52156 -0.51609 -0.49351 -0.47683 -0.47373 -0.46606 -0.46022 -0.44246 -0.43852 -0.42881 -0.42104 -0.41706 -0.41656 -0.41181 -0.40640 -0.39431 -0.39401 -0.37926 -0.37742 -0.37571 -0.37082 -0.36997 -0.36551 -0.36108 -0.35603 -0.35449 -0.34924 -0.34850 -0.34381 -0.33709 -0.33360 -0.32928 -0.32676 -0.31837 -0.31272 -0.31019 -0.30562 -0.28549 -0.27084 -0.26486 -0.25946 -0.25538 -0.23426 -0.23085 -0.22213 -0.21648 -0.20351 -0.19783 -0.19504 -0.15010 -0.14549 -0.09103 -0.08345 -0.05701 -0.05232 -0.02147 -0.01285 -0.00342 0.00963 0.01862 0.02888 0.03910 0.08059 0.08656 0.09977 0.10628 0.10669 0.10793 0.11139 0.11475 0.11732 0.12191 0.13112 0.13578 0.13750 0.14346 0.15320 0.15414 0.15660 0.16667 0.16924 0.16998 0.17327 0.17889 0.18478 0.19070 0.19248 0.19787 0.20377 0.20920 0.21688 0.21925 0.22852 0.23246 0.24012 0.24507 0.24704 0.25079 0.25452 0.25729 0.26294 0.26746 0.27259 0.27765 0.27864 0.28286 0.28588 0.29131 0.29391 0.29971 0.30370 0.30935 0.31197 0.31671 0.31908 0.32518 0.32875 0.32956 0.33807 0.34351 0.34620 0.34639 0.34947 0.35258 0.35891 0.35990 0.36219 0.37057 0.37349 0.37942 0.38331 0.39160 0.39625 0.39659 0.39915 0.40293 0.40693 0.41697 0.41975 0.42500 0.43398 0.43549 0.44321 0.45016 0.45190 0.45626 0.46039 0.47238 0.48081 0.48584 0.49497 0.50133 0.50878 0.51318 0.51433 0.52565 0.52675 0.52856 0.53744 0.55273 0.55614 0.56443 0.56754 0.57279 0.58245 0.58503 0.59220 0.59839 0.60500 0.61069 0.61658 0.62587 0.63456 0.66081 0.66537 0.67183 0.67438 0.68017 0.69700 0.71806 0.72343 0.72760 0.74052 0.75911 0.77016 0.77802 0.78635 0.80655 0.82126 0.82662 0.84344 0.84836 0.85595 0.86308 0.87399 0.87793 0.89250 0.89321 0.90516 0.91270 0.92023 0.92535 0.94215 0.94387 0.94974 0.95751 0.97721 0.98525 0.98831 0.99615 1.01298 1.02728 1.03902 1.05754 1.06682 1.07881 1.08328 1.09339 1.10023 1.11180 1.12289 1.12650 1.14029 1.14115 1.16544 1.18146 1.18198 1.20244 1.21476 1.22116 1.23338 1.23824 1.25694 1.26260 1.28963 1.29161 1.31757 1.41289 1.44228 1.44972 1.46014 1.65630 1.67570 1.70173 1.72115 1.78629 1.81424 22.22163 22.31839 22.45162 22.46075 22.47030 22.54842 22.55265 22.56533 22.56709 22.57312 22.58627 22.61633 22.63178 22.63891 22.66220 22.67470 22.68052 22.68365 22.71972 22.73201 22.75223 22.75873 22.77507 22.78717 41.49264 41.50943 41.53457 41.53925 41.57602 41.57731 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 46 O O O O O O C C C C C C 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 -0.394447 -0.400191 -0.172311 -0.164338 -0.132415 -0.136476 -0.378392 0.209574 0.194476 0.007713 0.061821 0.397196 0.389366 -0.115477 -0.074398 -0.127750 0.274570 0.280683 -0.215282 -0.226310 -0.384848 -0.401761 -0.371836 -0.370251 -0.207793 -0.247211 -0.240514 -0.234979 -0.237175 -0.746185 0.281849 0.268501 0.209147 0.221260 0.295353 0.293254 0.216212 0.240829 0.239598 0.245942 0.244881 0.370722 0.370863 0.225997 0.219492 0.221042 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 28 29 30 O O O O O O C C C C C C C C C C C C C C C C C C C C C C C C -0.023725 -0.029328 -0.172311 -0.164338 -0.132415 -0.136476 -0.096543 0.209574 0.194476 0.007713 0.061821 0.397196 0.389366 0.153024 -0.074398 -0.127750 0.274570 0.280683 -0.215282 -0.226310 -0.175701 -0.180501 -0.076483 -0.076997 0.008419 -0.006382 -0.000917 0.010963 0.007706 -0.079654 0.00000 4.15733947e-01 6.93116674e-01 8.91009430e-02 4.05098408e+02 -1.44555797e+01 2.53631566e+02 -7.00165024e+01 2.44710610e+00 2.50389349e+02 -6.4603 -2.8705 -0.0008 0.0005 0.0006 6.2838 17.3126 17.6447 27.4000 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2621 17.5056 27.3997 33.1273 52.3079 55.5238 62.3252 91.0199 96.4799 113.4132 117.3714 133.6271 148.4116 179.6938 181.4284 196.1067 222.4520 227.2868 236.3587 262.3630 273.1741 295.9097 308.0600 313.7244 349.3713 358.9385 361.7853 368.1419 369.5072 395.8407 400.9127 407.4041 419.8129 438.6143 446.6356 460.7320 470.0582 499.1239 504.6179 521.4345 563.0674 569.7608 620.1214 631.7647 646.6427 656.1324 668.0147 682.5702 688.9962 711.3920 720.5742 732.0980 774.9984 777.3014 803.6438 833.9436 844.0630 852.9150 854.6041 900.9150 902.5258 912.3224 928.8174 947.4538 969.1045 973.7566 975.0422 980.3468 1001.3520 1007.3123 1007.8973 1040.5158 1042.6542 1043.8906 1076.8906 1080.9565 1101.4867 1123.9617 1124.5662 1138.9227 1169.9432 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