Gaussian 09 GINC-KIMIK2025 CBGUSER 000278268 EM64L-G09RevD.01 25-Mar-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 356.2463999999997 0 1 AuxInfo=1/0/N:28,26,27,19,21,24,25,16,18,15,17,7,13,20,23,8,9,11,10,14,12,22,5,6,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.1/rA:46OOOO1NN2CC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s3;;s7;;s6s7s9;s5s8;s1;s9s12;s2s12;s9;s8;s14s15;s11;s16;s1s2;s18s19;s4s5;s22;s23;s23;s24;s25;s26s27;s7;s7;s13;s15;s16;s17;s18;s5;s19;s20;s20;s21;s24;s25;s26;s27;s28;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12928.inp" -scrdir="/scratch/" chk=000278268.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 000278268 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 14 14 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 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 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 3 4 5 5 5 6 7 7 7 7 8 8 9 9 9 11 12 12 13 14 15 15 16 16 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 27 28 12 20 14 20 6 46 22 11 22 36 10 8 10 29 30 11 16 10 13 15 18 13 14 31 17 17 32 19 33 34 21 35 21 37 38 39 40 23 24 25 26 41 27 42 28 43 28 44 45 1.3886 1.4652 1.3888 1.4672 1.3877 1.0165 1.2137 1.432 1.4117 1.0258 1.3007 1.5057 1.5152 1.1167 1.1103 1.4175 1.4024 1.4872 1.4193 1.395 1.4076 1.3754 1.4286 1.0889 1.3765 1.4142 1.0909 1.3953 1.0917 1.0865 1.3935 1.0956 1.3985 1.0876 1.0979 1.0984 1.09 1.5007 1.4005 1.4002 1.3972 1.0911 1.3982 1.091 1.3991 1.0908 1.3991 1.0893 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 14 6 11 11 22 3 8 8 8 10 10 29 7 7 11 10 10 13 6 6 7 5 5 8 1 1 13 9 9 12 2 2 12 9 9 17 8 8 19 14 14 15 11 11 21 16 16 21 1 1 1 2 2 38 18 18 19 4 4 5 22 22 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 1 2 3 5 5 5 6 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 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 20 20 46 22 36 36 10 10 29 30 29 30 30 11 16 16 13 15 15 7 9 9 8 18 18 13 14 14 12 31 31 12 17 17 17 32 32 19 33 33 15 34 34 21 35 35 21 37 37 2 38 39 38 39 39 19 40 40 5 23 23 24 25 25 26 41 41 27 42 42 28 43 43 28 44 44 27 45 45 106.1086 106.0317 102.5508 126.0401 115.7658 118.1816 114.5553 111.3458 109.2296 112.0037 110.1055 109.7692 104.1476 123.0441 118.1934 118.7509 118.3729 119.4836 122.1435 116.6238 126.8214 116.5539 119.2517 120.8074 119.9296 127.8696 109.8644 122.2558 115.6734 121.5485 122.7776 109.8754 128.0073 122.1101 121.7492 119.8189 118.4285 121.1274 119.1788 119.6938 116.0666 122.3689 121.5643 120.0616 120.0275 119.9093 119.6952 120.0916 120.2127 108.0142 107.8386 108.022 107.7999 107.9657 116.9081 120.3897 119.557 120.0529 123.2095 124.3035 112.4838 120.1261 119.291 120.5652 119.6696 120.1802 120.1486 119.475 120.0816 120.4416 119.9705 119.7068 120.3211 120.1311 119.8277 120.0409 120.176 119.9126 119.9111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 12 12 12 20 20 14 14 14 46 22 22 36 36 11 11 36 36 3 3 10 10 29 29 30 30 8 8 29 29 30 30 7 7 16 16 7 7 11 11 13 13 15 15 10 10 15 15 10 10 13 13 5 5 8 8 1 1 14 14 1 1 13 13 2 2 12 12 9 9 32 32 8 8 33 33 11 11 35 35 16 16 37 37 4 4 5 5 22 22 25 25 22 22 24 24 23 23 41 41 23 23 42 42 24 24 43 43 25 25 44 44 1 1 1 1 1 2 2 2 2 2 3 5 5 5 5 5 5 5 5 6 6 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 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 12 12 20 20 20 14 14 20 20 20 6 11 11 11 11 22 22 22 22 10 10 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 16 16 16 16 10 10 10 10 13 13 13 13 15 15 15 15 18 18 18 18 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 13 14 2 38 39 12 17 1 38 39 10 8 18 8 18 4 23 4 23 7 9 11 16 11 16 11 16 6 9 6 9 6 9 5 18 5 18 19 33 19 33 6 7 6 7 12 31 12 31 17 32 17 32 21 35 21 35 9 31 9 31 2 17 2 17 15 34 15 34 14 34 14 34 21 37 21 37 19 40 19 40 18 40 18 40 24 25 24 25 26 41 26 41 27 42 27 42 28 43 28 43 28 44 28 44 27 45 27 45 26 45 26 45 -179.3455 1.8095 -3.1055 -119.3585 113.4383 -2.1522 178.8227 3.2366 119.5148 -113.3438 -179.4465 -164.3932 16.8335 16.9252 -161.8481 3.3162 -177.3129 -178.0309 1.3401 179.9905 -0.3803 -97.4014 83.8555 140.7825 -37.9605 25.9381 -152.805 -95.5638 84.768 25.7426 -153.9256 139.8312 -39.837 5.0004 -176.2154 -176.2632 2.5211 177.1748 -2.9179 -1.6234 178.2838 87.496 -92.8745 -92.5337 87.0958 179.8296 -0.431 -0.1399 179.5996 -179.6134 1.072 0.3557 -178.9589 177.1274 -3.3399 -1.6376 177.8951 -178.9387 1.3253 -0.2233 -179.9593 0.225 179.3181 -178.6968 0.3963 178.7414 -1.4545 -0.1761 179.628 -0.1857 -179.9915 179.1381 -0.6677 -0.1821 -179.9111 179.9111 0.1821 -0.1957 -179.9873 -179.7289 0.4795 1.1117 -179.0978 -179.1596 0.6309 -117.2454 61.2358 63.3917 -118.1271 179.818 0.2889 1.3564 -178.1728 -179.5027 0.0139 -1.0283 178.4882 -0.7647 178.7712 178.7646 -1.6995 0.1118 179.934 -179.403 0.4192 -0.1421 -179.9507 -179.6751 0.5162 0.4708 -179.7206 -179.351 0.4576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 251 276 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= 20910 NPrTT= 108522 LenC2= 18156 LenP2D= 56624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 4.81D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 67 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00168 0.00378 0.00424 0.00479 0.01048 0.01293 0.01466 0.01599 0.01663 0.01715 0.01735 0.01792 0.01837 0.01924 0.01970 0.01986 0.02022 0.02066 0.02084 0.02097 0.02099 0.02103 0.02104 0.02107 0.02112 0.02120 0.02124 0.02133 0.02144 0.02164 0.02187 0.02202 0.02330 0.02397 0.02491 0.03460 0.04427 0.04937 0.05594 0.06114 0.07498 0.09620 0.10424 0.11310 0.11719 0.14377 0.14775 0.15336 0.15558 0.15623 0.15866 0.15983 0.15988 0.15996 0.15999 0.16003 0.16008 0.16014 0.16229 0.16711 0.20343 0.20736 0.21895 0.21979 0.22028 0.22327 0.22428 0.22662 0.22962 0.23236 0.23635 0.24004 0.24350 0.24621 0.24719 0.25056 0.25241 0.26902 0.29803 0.30685 0.31825 0.32185 0.32435 0.32888 0.33371 0.33456 0.33810 0.33896 0.34077 0.34406 0.34612 0.34697 0.34724 0.34805 0.34822 0.34863 0.34921 0.34987 0.35083 0.35179 0.35232 0.37385 0.38274 0.38562 0.40353 0.40589 0.41113 0.41408 0.41902 0.42257 0.42469 0.43093 0.43563 0.43774 0.44478 0.44920 0.45225 0.45272 0.45449 0.45810 0.45962 0.46304 0.46542 0.47238 0.48145 0.49499 0.52621 0.54051 0.66793 0.75232 0.88084 RFO step: Lambda=-2.71982137D-09. 1 2 0.00078501 0.00000030 0.00000025 0.00000019 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 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 2.67797 2.80770 2.67342 2.81883 2.77628 1.87537 2.40012 2.69129 2.64055 1.92903 2.49682 2.89697 2.89847 2.08804 2.09292 2.70651 2.67422 2.82410 2.70435 2.68785 2.68810 2.63489 2.66831 2.06343 2.64098 2.68204 2.06531 2.66525 2.07255 2.06492 2.66255 2.06193 2.67117 2.06924 2.09020 2.07899 2.07030 2.85393 2.68576 2.68088 2.66902 2.07359 2.66405 2.06888 2.67221 2.07036 2.67493 2.07003 2.07047 1.83327 1.83074 1.77341 2.25197 2.01544 2.01478 1.96370 2.02889 1.88281 1.95150 1.85000 1.89353 1.84563 2.15620 2.05690 2.06930 2.10120 2.08611 2.09544 1.96218 2.21031 2.10837 2.07007 2.12047 2.09234 2.22311 1.92457 2.13508 2.04537 2.12455 2.11279 1.92874 2.23223 2.12139 2.12712 2.07602 2.08004 2.12418 2.06381 2.09517 2.04159 2.11901 2.12252 2.09533 2.07409 2.11376 2.07891 2.09894 2.10524 1.87340 1.90436 1.90387 1.89930 1.90146 1.97859 2.10559 2.07913 2.09846 2.16084 2.11817 2.00410 2.15828 2.04454 2.07972 2.09897 2.11568 2.06758 2.10320 2.06080 2.11915 2.09796 2.08789 2.09729 2.09633 2.09179 2.09506 2.08998 2.09549 2.09767 3.01560 -0.15689 0.23926 -1.81616 2.29698 0.13990 -3.04540 -0.23299 1.82572 -2.29229 -3.08275 -3.02838 0.13998 0.16381 -2.95102 0.13392 -3.02022 -3.05825 0.07080 -3.12494 -0.05674 -1.84704 1.33766 2.36252 -0.73596 0.34032 -2.75817 -1.97178 1.23837 0.11964 -2.95340 2.09494 -0.97810 0.10915 -3.05876 -3.07584 0.03943 3.08425 -0.05069 -0.01643 3.13181 2.25682 -0.96377 -0.91629 2.14631 3.09261 -0.08166 -0.01730 3.09162 -3.08324 0.06263 0.02694 -3.11037 3.08046 -0.06542 -0.03403 3.10327 3.10085 -0.00830 -0.00644 -3.11559 0.01062 -3.09050 3.12315 0.02203 -3.10598 0.02303 -0.01243 3.11658 -0.01166 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0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00019 0.00016 0.00017 0.00014 0.00000 0.00003 0.00003 0.00006 -0.00002 0.00000 -0.00005 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00004 -0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00003 0.00002 -0.00005 -0.00001 0.00002 0.00000 -0.00003 0.00002 0.00000 0.00003 -0.00005 0.00002 0.00005 -0.00008 0.00004 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 -0.00003 -0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00007 0.00007 0.00006 0.00013 0.00012 0.00000 0.00004 -0.00006 -0.00002 0.00001 0.00006 0.00040 0.00041 0.00038 0.00038 0.00040 0.00041 -0.00038 -0.00041 -0.00034 -0.00038 -0.00034 -0.00038 0.00005 0.00006 0.00004 0.00005 -0.00003 -0.00002 -0.00003 -0.00002 -0.00064 -0.00060 -0.00052 -0.00048 0.00013 0.00022 0.00001 0.00010 -0.00012 -0.00011 0.00000 0.00001 -0.00002 -0.00002 -0.00004 -0.00003 0.00000 -0.00009 0.00000 -0.00009 -0.00003 0.00000 -0.00003 0.00000 0.00004 0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00002 0.00001 0.00021 0.00018 0.00017 0.00014 0.00000 0.00004 0.00003 0.00007 -0.00002 0.00000 -0.00004 -0.00003 0.00000 0.00003 -0.00003 -0.00001 0.00003 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00004 -0.00002 0.00001 -0.00002 0.00001 -0.00002 2.67797 2.80771 2.67342 2.81880 2.77628 1.87538 2.40011 2.69128 2.64055 1.92903 2.49681 2.89694 2.89846 2.08804 2.09293 2.70651 2.67421 2.82410 2.70434 2.68784 2.68809 2.63489 2.66831 2.06343 2.64098 2.68204 2.06532 2.66525 2.07255 2.06492 2.66255 2.06193 2.67116 2.06923 2.09020 2.07899 2.07030 2.85392 2.68576 2.68088 2.66901 2.07359 2.66405 2.06888 2.67220 2.07035 2.67493 2.07003 2.07047 1.83326 1.83074 1.77342 2.25196 2.01543 2.01479 1.96367 2.02892 1.88283 1.95145 1.85000 1.89354 1.84562 2.15617 2.05693 2.06931 2.10124 2.08606 2.09546 1.96223 2.21023 2.10840 2.07004 2.12049 2.09235 2.22311 1.92458 2.13508 2.04536 2.12456 2.11280 1.92874 2.23223 2.12139 2.12711 2.07602 2.08004 2.12417 2.06383 2.09516 2.04158 2.11901 2.12252 2.09532 2.07408 2.11377 2.07891 2.09894 2.10524 1.87342 1.90435 1.90386 1.89929 1.90147 1.97860 2.10560 2.07913 2.09846 2.16084 2.11818 2.00409 2.15826 2.04455 2.07972 2.09897 2.11568 2.06758 2.10319 2.06080 2.11915 2.09795 2.08788 2.09730 2.09633 2.09179 2.09506 2.08998 2.09549 2.09767 3.01564 -0.15685 0.23923 -1.81618 2.29698 0.13992 -3.04542 -0.23299 1.82572 -2.29229 -3.08282 -3.02831 0.14004 0.16394 -2.95090 0.13392 -3.02018 -3.05831 0.07078 -3.12492 -0.05668 -1.84663 1.33807 2.36291 -0.73558 0.34072 -2.75776 -1.97215 1.23796 0.11930 -2.95378 2.09460 -0.97848 0.10919 -3.05871 -3.07580 0.03949 3.08422 -0.05072 -0.01647 3.13179 2.25618 -0.96436 -0.91681 2.14583 3.09274 -0.08144 -0.01729 3.09172 -3.08336 0.06253 0.02694 -3.11036 3.08044 -0.06544 -0.03407 3.10323 3.10085 -0.00839 -0.00644 -3.11568 0.01058 -3.09051 3.12312 0.02202 -3.10593 0.02307 -0.01242 3.11659 -0.01167 -3.14064 3.12562 -0.00335 -0.01234 -3.13961 3.12248 -0.00480 0.00482 -3.13553 -3.13239 0.01045 0.01834 -3.12451 -3.13762 0.00271 -2.72573 0.37674 0.42803 -2.75268 3.11944 0.02537 0.01771 -3.07636 -3.12661 0.00528 -0.02230 3.10959 -0.00092 -3.13174 3.09444 -0.03638 0.01007 -3.13406 -3.12149 0.01757 -0.01151 3.14008 3.11925 -0.01234 0.00697 3.13855 -3.13209 -0.00051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.003881 0.000785 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.907090e-09 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 3 4 5 5 5 6 7 7 7 7 8 8 9 9 9 11 12 12 13 14 15 15 16 16 17 18 18 19 19 20 20 21 22 23 23 24 24 25 25 26 26 27 27 28 12 20 14 20 6 46 22 11 22 36 10 8 10 29 30 11 16 10 13 15 18 13 14 31 17 17 32 19 33 34 21 35 21 37 38 39 40 23 24 25 26 41 27 42 28 43 28 44 45 1.4171 1.4858 1.4147 1.4917 1.4691 0.9924 1.2701 1.4242 1.3973 1.0208 1.3213 1.533 1.5338 1.1049 1.1075 1.4322 1.4151 1.4945 1.4311 1.4223 1.4225 1.3943 1.412 1.0919 1.3975 1.4193 1.0929 1.4104 1.0967 1.0927 1.409 1.0911 1.4135 1.095 1.1061 1.1002 1.0956 1.5102 1.4212 1.4187 1.4124 1.0973 1.4098 1.0948 1.4141 1.0956 1.4155 1.0954 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 14 6 11 11 22 3 8 8 8 10 10 29 7 7 11 10 10 13 6 6 7 5 5 8 1 1 13 9 9 12 2 2 12 9 9 17 8 8 19 14 14 15 11 11 21 16 16 21 1 1 1 2 2 38 18 18 19 4 4 5 22 22 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 1 2 3 5 5 5 6 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 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 20 20 46 22 36 36 10 10 29 30 29 30 30 11 16 16 13 15 15 7 9 9 8 18 18 13 14 14 12 31 31 12 17 17 17 32 32 19 33 33 15 34 34 21 35 35 21 37 37 2 38 39 38 39 39 19 40 40 5 23 23 24 25 25 26 41 41 27 42 42 28 43 43 28 44 44 27 45 45 105.0385 104.8939 101.6091 129.0282 115.4762 115.4386 112.5114 116.2466 107.8772 111.8129 105.9974 108.4911 105.7466 123.541 117.8519 118.5624 120.3901 119.5254 120.0598 112.4249 126.6413 120.8005 118.6062 121.4937 119.8823 127.3749 110.2699 122.331 117.1913 121.7279 121.0538 110.5085 127.8976 121.5464 121.8748 118.9474 119.1773 121.7064 118.2478 120.0447 116.9745 121.4102 121.6112 120.0537 118.8363 121.1095 119.1126 120.2607 120.6216 107.3381 109.112 109.0839 108.8218 108.9455 113.3651 120.6415 119.1253 120.2331 123.8071 121.3623 114.8265 123.6603 117.1436 119.159 120.2622 121.2197 118.4638 120.5043 118.075 121.4183 120.2041 119.6272 120.1659 120.1109 119.8509 120.0381 119.7468 120.0629 120.1878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 12 12 12 20 20 14 14 14 46 22 22 36 36 11 11 36 36 3 3 10 10 29 29 30 30 8 8 29 29 30 30 7 7 16 16 7 7 11 11 13 13 15 15 10 10 15 15 10 10 13 13 5 5 8 8 1 1 14 14 1 1 13 13 2 2 12 12 9 9 32 32 8 8 33 33 11 11 35 35 16 16 37 37 4 4 5 5 22 22 25 25 22 22 24 24 23 23 41 41 23 23 42 42 24 24 43 43 25 25 44 1 1 1 1 1 2 2 2 2 2 3 5 5 5 5 5 5 5 5 6 6 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 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 12 12 20 20 20 14 14 20 20 20 6 11 11 11 11 22 22 22 22 10 10 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 16 16 16 16 10 10 10 10 13 13 13 13 15 15 15 15 18 18 18 18 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 13 14 2 38 39 12 17 1 38 39 10 8 18 8 18 4 23 4 23 7 9 11 16 11 16 11 16 6 9 6 9 6 9 5 18 5 18 19 33 19 33 6 7 6 7 12 31 12 31 17 32 17 32 21 35 21 35 9 31 9 31 2 17 2 17 15 34 15 34 14 34 14 34 21 37 21 37 19 40 19 40 18 40 18 40 24 25 24 25 26 41 26 41 27 42 27 42 28 43 28 43 28 44 28 44 27 45 27 45 26 45 26 172.7812 -8.9893 13.7086 -104.0585 131.6074 8.0159 -174.4885 -13.3496 104.6063 -131.3383 -176.6288 -173.5131 8.0202 9.3854 -169.0813 7.6728 -173.046 -175.2248 4.0564 -179.0457 -3.2507 -105.8274 76.6424 135.3627 -42.1674 19.4986 -158.0315 -112.9744 70.9533 6.8548 -169.2175 120.0312 -56.0411 6.2536 -175.2543 -176.2328 2.2593 176.7146 -2.9045 -0.9416 179.4393 129.3063 -55.2197 -52.4994 122.9746 177.1937 -4.6786 -0.9909 177.1368 -176.6566 3.5887 1.5437 -178.211 176.4975 -3.7485 -1.9499 177.8041 177.6656 -0.4755 -0.3687 -178.5099 0.6083 -177.0728 178.9433 1.2622 -177.9594 1.3195 -0.712 178.5669 -0.6681 -179.9454 179.0861 -0.1913 -0.7062 -179.8866 178.9062 -0.2742 0.2763 -179.6527 -179.4719 0.599 1.0489 -179.0228 -179.7737 0.1546 -156.185 21.5751 24.5144 -157.7254 178.7305 1.4513 1.0129 -176.2663 -179.1404 0.3027 -1.2752 178.1679 -0.0529 -179.4371 177.3005 -2.0837 0.5752 -179.5695 -178.8489 1.0063 -0.6584 179.9131 178.7225 -0.7061 0.3989 179.8267 -179.456 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 356.2463999999997 AuxInfo=1/0/N:28,26,27,19,21,24,25,16,18,15,17,7,13,20,23,8,9,11,10,14,12,22,5,6,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.1/rA:46OOOO1NN2CC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s3;;s7;;s6s7s9;s5s8;s1;s9s12;s2s12;s9;s8;s14s15;s11;s16;s1s2;s18s19;s4s5;s22;s23;s23;s24;s25;s26s27;s7;s7;s13;s15;s16;s17;s18;s5;s19;s20;s20;s21;s24;s25;s26;s27;s28;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.372580 0.000000 5.521095 6.169043 0.000000 5.815962 6.672943 8.000329 0.000000 4.684307 5.469494 5.762717 2.311432 0.000000 5.759583 6.480975 1.387701 7.111298 4.865067 0.000000 5.767012 6.425767 3.658249 5.114867 2.940295 2.398800 0.000000 5.673896 6.793482 4.446563 4.298340 2.458335 3.261511 1.505708 0.000000 3.704421 4.125576 2.769660 5.645929 3.427568 2.494442 2.553858 3.292222 0.000000 4.971178 5.611690 2.262276 5.936213 3.648556 1.300743 1.515213 2.494778 1.487158 0.000000 5.232838 6.423060 5.460417 2.923096 1.431975 4.430589 2.569809 1.417457 3.706849 3.441696 0.000000 1.388633 2.306220 4.426519 5.564985 3.969078 4.583163 4.597571 4.769361 2.365875 3.728441 4.549365 0.000000 2.482905 3.610853 3.402759 5.312289 3.385471 3.343723 3.409684 3.564213 1.419261 2.496387 3.620376 1.375380 0.000000 2.305908 1.388827 4.913284 6.119246 4.535812 5.129838 5.097226 5.582381 2.753605 4.240534 5.391427 1.428558 2.455541 0.000000 4.129541 3.705590 3.475596 6.188017 4.063584 3.375309 3.357637 4.369184 1.395011 2.489945 4.686732 2.757956 2.463152 2.367625 0.000000 6.532849 7.904927 4.687965 5.248723 3.732539 3.521319 2.495784 1.402354 4.290599 3.247017 2.426527 5.737349 4.445754 6.697337 5.485529 0.000000 3.610853 2.485556 4.553268 6.435823 4.611696 4.679445 4.630086 5.455799 2.454044 3.805141 5.486216 2.454806 2.894293 1.376515 1.414225 6.629581 0.000000 5.805495 7.298773 6.489828 2.818676 2.469080 5.508028 3.847312 2.445672 4.936026 4.667883 1.407558 5.410995 4.571981 6.409563 5.995978 2.794809 6.697874 0.000000 6.983732 8.615639 5.839860 5.194169 4.237080 4.795309 3.793608 2.436509 5.374399 4.514950 2.806086 6.426023 5.234336 7.525597 6.625704 1.395326 7.648051 2.422692 0.000000 1.465196 1.467210 6.487737 6.544110 5.588317 6.821477 6.805314 6.876062 4.585455 5.998593 6.378633 2.281260 3.630929 2.281895 4.588347 7.850343 3.633365 7.011858 8.356689 0.000000 6.658597 8.345238 6.648390 4.137532 3.740318 5.653733 4.316822 2.813117 5.644160 5.098408 2.426531 6.285102 5.290403 7.399908 6.841615 2.415832 7.676746 1.393478 1.398537 7.978253 0.000000 5.047443 5.680294 7.090214 1.213654 1.411723 6.254870 4.311578 3.779563 4.595007 5.014880 2.534222 4.609388 4.384094 5.035946 5.020871 4.952201 5.255425 3.003963 5.207154 5.729933 4.394061 0.000000 4.926130 4.944284 7.471469 2.403736 2.421862 6.788201 5.001661 4.853746 4.757647 5.491644 3.803863 4.492257 4.636579 4.507196 4.779751 6.153162 4.673018 4.465308 6.578598 5.230637 5.852386 1.500694 0.000000 3.855170 3.617107 7.129516 3.452895 3.046320 6.696553 5.334344 5.322520 4.375829 5.434748 4.399667 3.550389 4.068717 3.399181 4.264871 6.624016 3.805364 5.129725 7.121607 3.926443 6.472543 2.514585 1.400483 0.000000 6.219192 5.894224 8.508313 3.090846 3.481881 7.755579 5.813936 5.793928 5.815166 6.460656 4.810097 5.740950 5.896797 5.533655 5.623876 7.099674 5.488078 5.450129 7.546220 6.352394 6.818694 2.503722 1.400178 2.432321 0.000000 4.453598 3.449200 7.881924 4.679717 4.346691 7.577318 6.362335 6.557042 5.161743 6.346205 5.732714 4.207650 4.976143 3.597968 4.697442 7.895202 3.896002 6.517823 8.473283 4.052568 7.862522 3.795547 2.418858 1.397242 2.804290 0.000000 6.601652 5.787846 9.148615 4.418240 4.662703 8.529178 6.772176 6.946757 6.427497 7.245590 6.054029 6.165637 6.553981 5.654849 5.959280 8.299783 5.550425 6.772569 8.833877 6.425021 8.149764 3.787670 2.417016 2.800424 1.398184 2.425515 0.000000 5.845989 4.699844 8.861211 5.068362 5.010594 8.445811 7.011009 7.275445 6.139959 7.191987 6.441230 5.512519 6.159324 4.810082 5.540972 8.649175 4.829087 7.227629 9.242707 5.416615 8.605687 4.290117 2.789478 2.421384 2.424134 1.399147 1.399119 0.000000 6.835205 7.432739 3.899142 5.942299 3.903225 2.532840 1.116690 2.149817 3.456714 2.169362 3.386479 5.639195 4.422736 6.077921 4.121238 2.648749 5.474063 4.524201 4.000777 7.869003 4.762057 5.221977 5.934909 6.361509 6.607772 7.342448 7.560496 7.888351 0.000000 5.819353 6.138568 4.360064 4.738252 2.603652 3.227958 1.110299 2.180056 2.694014 2.160249 2.744555 4.613186 3.657382 4.857132 3.089539 3.395443 4.250408 4.118780 4.574550 6.680430 4.855973 3.820842 4.289281 4.712182 4.935679 5.636145 5.827855 6.133527 1.756660 0.000000 2.823218 4.473354 3.521358 5.256785 3.480532 3.377747 3.494772 3.252735 2.194833 2.722455 3.322705 2.167730 1.088924 3.456605 3.450799 3.866015 3.983173 4.028494 4.471529 4.193724 4.546474 4.519798 5.074521 4.661193 6.395608 5.724592 7.205372 6.916672 4.460935 3.987318 0.000000 5.219548 4.621063 3.622518 6.743417 4.586405 3.409063 3.389122 4.662949 2.156304 2.692100 5.159476 3.848641 3.444470 3.356364 1.090915 5.744941 2.158486 6.536664 6.996140 5.620547 7.332500 5.573214 5.314852 4.974556 5.958781 5.310244 6.244024 5.940726 3.899740 3.012177 4.343385 0.000000 7.098076 8.385074 4.281544 6.282737 4.610191 3.103329 2.672881 2.156691 4.508147 3.224375 3.415638 6.209250 4.851927 7.110395 5.661742 1.091736 6.916971 3.886521 2.155927 8.408155 3.404556 5.903061 7.009783 7.416049 7.923952 8.622981 9.065454 9.376234 2.456470 3.699174 4.319239 5.785688 0.000000 4.467916 2.819010 5.334814 7.122613 5.411674 5.496776 5.424922 6.362970 3.441291 4.677671 6.388062 3.451347 3.980738 2.162517 2.188373 7.572373 1.086452 7.628388 8.630291 4.190267 8.653247 5.926442 5.130220 4.249442 5.721078 3.992622 5.532628 4.711288 6.178267 4.913267 5.069602 2.502527 7.827341 0.000000 5.883219 7.355493 7.374660 2.127228 2.704636 6.457846 4.737946 3.439432 5.572927 5.524991 2.173735 5.679568 5.072069 6.634704 6.528269 3.890383 7.043890 1.095645 3.414221 6.980956 2.159812 2.689312 4.149602 4.876075 5.086539 6.250293 6.414654 6.909109 5.477881 4.834903 4.593479 7.134049 4.982103 7.932981 0.000000 4.349821 4.824142 5.123761 3.200356 1.025835 4.308485 2.548085 2.608545 2.613423 3.021713 2.092844 3.403565 2.839775 3.770909 3.074211 3.989718 3.665131 3.345341 4.761265 5.159152 4.501240 2.100755 2.516889 2.832063 3.545443 3.978810 4.515320 4.689905 3.574009 2.045425 3.221527 3.582269 4.693334 4.447568 3.693940 0.000000 7.821990 9.546391 6.318211 6.195015 5.324392 5.337150 4.651982 3.419242 6.239462 5.281175 3.893654 7.308752 6.090574 8.453541 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6.663726 8.489765 4.966590 7.995421 3.867295 2.457232 1.412383 2.824393 0.000000 6.622733 6.836429 9.767569 4.256119 4.881237 9.042534 7.264672 7.282263 7.182910 7.807908 6.258327 6.545227 6.802122 6.681274 7.326750 8.617084 7.091941 6.851710 9.060852 6.587108 8.260668 3.810061 2.455686 2.826993 1.409757 2.447358 0.000000 6.220955 5.969797 9.174458 5.088759 5.137454 8.618787 7.136824 7.391676 6.657529 7.432036 6.556434 6.013589 6.413609 5.869973 6.545446 8.773869 6.160324 7.354534 9.384787 5.979261 8.742364 4.348458 2.840027 2.450293 2.448122 1.414071 1.415512 0.000000 6.686386 7.580982 3.816482 6.037729 3.873587 2.351692 1.104941 2.147319 3.497599 2.123106 3.378149 5.569781 4.247028 6.211174 4.463438 2.671835 5.780658 4.525986 4.030152 7.811256 4.777581 5.212111 5.925451 5.795703 7.160636 6.924374 8.097404 7.995837 0.000000 5.706018 6.451389 4.327930 4.849934 2.594545 3.096240 1.107528 2.199658 2.875553 2.157939 2.766457 4.607218 3.494526 5.159003 3.716269 3.434899 4.820886 4.161171 4.634791 6.675021 4.911740 3.823454 4.280813 4.070074 5.523055 5.175983 6.378318 6.232741 1.764008 0.000000 2.824275 4.490824 4.381753 4.778817 3.035139 3.877371 3.108410 2.687120 2.209934 2.786176 2.757478 2.169596 1.091918 3.448022 3.471032 3.340889 3.980437 3.496189 3.958451 4.202676 4.022459 4.036999 4.722317 4.453046 6.096314 5.670142 7.033552 6.857129 4.098919 3.555772 0.000000 5.274503 4.678463 2.602263 7.680615 5.475228 2.959274 3.936411 5.142238 2.173088 2.710630 5.825817 3.873454 3.454828 3.394995 1.092912 5.996310 2.172836 7.136686 7.262023 5.681106 7.755763 6.477108 6.301420 5.219837 7.572476 5.692227 7.903199 7.070736 4.437342 3.887778 4.368799 0.000000 6.692879 8.149239 4.407787 6.411445 4.614101 3.249762 2.679478 2.162078 4.331274 3.189948 3.435890 5.888246 4.517033 6.885471 5.618244 1.096745 6.805753 3.914654 2.177378 8.065534 3.431999 5.930776 7.031077 7.109444 8.299868 8.412694 9.437004 9.490111 2.485012 3.724035 3.880272 5.861822 0.000000 4.496751 2.842061 4.704504 8.110491 6.329078 5.267991 5.847621 6.723569 3.478164 4.717608 6.982294 3.447122 3.981665 2.176900 2.198666 7.689228 1.092709 8.153890 8.749277 4.223918 8.953567 6.936134 6.383386 5.057687 7.486238 5.085261 7.504398 6.420829 6.608517 5.644635 5.072900 2.524947 7.778684 0.000000 5.580011 7.600725 7.885144 2.179708 2.706036 6.817133 4.777377 3.451917 5.808228 5.738040 2.170529 5.629784 4.961198 6.886435 7.046897 3.908908 7.543620 1.091126 3.446294 6.802283 2.182740 2.734853 4.214398 5.161114 4.976767 6.505649 6.359395 7.020833 5.459682 4.856588 4.114595 7.803842 5.005502 8.575267 0.000000 4.479608 5.482729 5.473229 3.219716 1.020797 4.490760 2.521342 2.577037 3.102056 3.229961 2.078685 3.707646 2.959127 4.436808 3.964173 3.977639 4.581217 3.362836 4.777368 5.398917 4.522717 2.054243 2.511614 2.500683 3.863377 3.834880 4.832712 4.824334 3.490250 1.934529 2.950188 4.555956 4.670205 5.481845 3.704835 0.000000 7.308664 9.266836 6.662991 6.348275 5.359319 5.654753 4.703473 3.455927 6.141222 5.359503 3.936796 6.959185 5.777385 8.218549 7.544058 2.178240 8.506518 3.445967 1.094993 8.787871 2.184911 6.350813 7.735559 8.168075 8.841663 9.568584 10.147186 10.476139 4.731781 5.576638 4.800595 8.012974 2.511315 9.564155 4.355720 5.852327 0.000000 2.122991 2.124403 7.681251 5.967423 5.507476 7.690120 7.026014 6.920804 5.183357 6.558907 6.289355 2.927316 4.199439 2.929289 5.177240 7.886889 4.216031 6.803845 8.288602 1.106089 7.791330 5.318658 4.817683 4.111757 5.565557 4.312389 5.718577 5.153111 8.119910 6.810699 4.675889 6.190176 8.526494 4.706650 6.665658 5.321615 9.175141 0.000000 2.118184 2.121552 7.560602 7.261087 6.589295 7.836645 7.620362 7.476936 5.471788 6.883012 7.063945 3.121182 4.445784 3.118696 5.453182 8.200030 4.445771 7.488982 8.549782 1.100153 8.217986 6.656811 6.413809 5.699645 7.292412 6.011059 7.540973 6.956924 8.673460 7.645617 4.889547 6.471085 8.713827 4.902598 7.492610 6.407882 9.288079 1.843627 0.000000 6.825645 9.031159 8.117701 4.676017 4.644636 7.070790 5.467094 3.937555 6.724295 6.333367 3.440248 6.851793 5.957388 8.219491 8.122735 3.431656 8.813114 2.165184 2.181232 8.235665 1.095557 5.124071 6.613456 7.385327 7.468137 8.779305 8.847596 9.435525 5.844502 5.987232 4.897791 8.803568 4.344050 9.899847 2.506073 5.482246 2.522910 8.365207 8.741004 0.000000 3.686225 3.982316 5.943559 4.053142 2.683270 5.390749 4.086936 4.398037 3.285997 4.139377 3.889627 2.989641 3.040054 3.213482 3.505500 5.739425 3.492936 4.979882 6.522323 4.081995 6.192943 2.845101 2.200149 1.097294 3.453183 2.162443 3.923148 3.432860 5.094470 3.443739 3.557005 4.236788 6.351264 4.212049 5.080159 2.028472 7.575140 3.827275 5.175823 7.068135 0.000000 6.684572 7.612487 9.803708 2.511213 3.980248 8.858836 6.746610 6.363251 7.232610 7.602823 5.120352 6.710808 6.674961 7.276658 7.781625 7.543671 7.815272 5.362354 7.719628 7.067358 6.732818 2.650003 2.161738 3.430454 1.094804 3.918774 2.189774 3.449514 7.525605 6.006552 6.560256 8.431597 8.488979 8.474960 4.686500 4.375128 8.763478 6.307403 7.979811 7.167654 4.347146 0.000000 5.136358 4.312828 7.513726 5.820640 4.998742 7.219093 6.254320 6.803457 5.160294 6.134050 6.310806 4.625436 5.139465 4.108713 4.714678 8.166820 4.168385 7.357032 8.993401 4.778764 8.627520 4.754270 3.447041 2.173716 3.919866 1.095585 3.442068 2.181032 7.141250 5.448397 5.865907 5.198686 8.705152 4.289448 7.304545 4.348905 10.048403 4.235175 5.797670 9.462339 2.477240 5.014095 0.000000 7.596194 7.792878 10.850701 4.910213 5.832230 10.103096 8.273182 8.247377 8.276417 8.875036 7.171949 7.598501 7.879391 7.722714 8.410753 9.559317 8.147836 7.660114 9.935984 7.497040 9.063187 4.673079 3.446069 3.922399 2.173624 3.440883 1.095412 2.180815 9.069989 7.371128 8.076882 8.967632 10.405208 8.516603 7.075269 5.854623 11.012726 6.564789 8.401185 9.577944 5.018434 2.525798 4.349049 0.000000 6.965828 6.403381 9.887520 6.158593 6.210311 9.421398 8.072402 8.417783 7.454481 8.281140 7.629744 6.772322 7.276733 6.445179 7.174664 9.808605 6.666700 8.447223 10.455700 6.528833 9.832414 5.443927 3.935671 3.442611 3.441309 2.179977 2.182615 1.095645 8.907829 7.145909 7.801841 7.633071 10.489845 6.761546 8.109971 5.841768 11.546100 5.671647 7.451535 10.526960 4.332791 4.359090 2.513500 2.514778 0.000000 7.084644 7.210903 0.992404 9.254657 6.940218 1.931333 4.306852 5.308814 3.750764 3.087582 6.559167 5.823401 4.881761 5.912713 3.873835 5.356245 5.070257 7.624009 6.601932 7.922097 7.634803 8.262223 8.636552 7.912513 10.011910 8.722996 10.660942 10.080106 4.172419 4.975361 5.240971 3.410173 4.637401 5.546947 8.588001 6.297852 6.929825 8.663190 8.484721 8.620223 6.881737 10.654924 8.427281 11.736534 10.785495 0.000000 0.1905708 0.1603684 0.1119232 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= 309 309 309 309 309 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 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 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 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= 20910 NPrTT= 108522 LenC2= 17929 LenP2D= 55503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 4.61D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 307 307 307 307 307 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1257.43854187146 -1257.43000052509 0.008541346372 -1257.71293148325 -0.282930958163 -1257.74336689720 -0.030435413947 -1257.84009825183 -0.096731354624 -1257.84560343720 -0.005505185371 -1257.84684404876 -0.001240611561 -1257.84715338680 -0.000309338046 -1257.84720306989 -0.000049683088 -1257.84740643291 -0.000203363016 -1257.84741715907 -0.000010726163 -1257.84741286932 0.000004289755 -1257.84741808749 -0.000005218169 -1257.84741824215 -0.000000154665 -1257.84741824863 -0.000000006481 -1257.84741824885 -0.000000000223 -1257.84741824891 -0.000000000056 -1257.84741824896 -0.000000000046 -1257.84741825 18 1.253060051729e+03 -8.068004105982e+03 2.990231850923e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322002 IEndB= 322002 NGot= 939524096 MDV= 939318907 LenX= 939318907 LenY= 939218610 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. -6.43602577e-01 -1.46677553e+00 -2.55843928e-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 7 7 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 1 1 0.005166754 0.007326045 0.014114304 -0.016525540 -0.002164302 -0.003122993 0.004775124 -0.043916117 0.021475584 0.016395150 0.070501522 0.018115865 0.004159490 -0.000265572 0.001174353 0.024567196 0.023649481 -0.022629433 0.004222215 -0.004609985 -0.019083071 -0.000429793 0.003746408 -0.001934338 0.014554963 -0.001551662 0.005286067 -0.008329238 0.005980696 -0.007857656 -0.012774963 -0.000562350 -0.003182176 -0.011925974 -0.007678984 -0.013513488 0.005507874 -0.001215837 0.000719448 0.016755695 0.003515056 0.009151595 -0.005933151 -0.004144673 -0.010976054 0.004489592 -0.005144633 -0.001443210 -0.000979719 -0.003482328 -0.006894404 -0.007622998 0.013138008 0.006613092 0.010713389 -0.000765182 0.004303674 -0.005131122 0.001078127 0.005819615 0.004540665 0.005926764 0.004922923 -0.010554040 -0.068934061 -0.019192948 0.010294224 0.002452463 0.002886919 0.002883418 -0.005543771 0.005659785 0.001502984 0.007412401 -0.004932693 -0.007456917 -0.006820732 0.005730241 -0.002924453 0.005702752 -0.008433593 -0.010576850 -0.003352969 -0.002394462 -0.003191407 -0.001029190 0.007806337 -0.000091122 -0.001228588 0.003016339 0.001181172 0.000596524 0.001558242 0.001677417 -0.000692397 -0.002257204 0.000722185 -0.002554408 -0.001914160 -0.003488602 -0.000821274 -0.001809705 0.001899236 -0.003882919 -0.001640212 -0.002680223 0.004605589 0.000921568 0.005257940 -0.000275046 0.001350094 -0.004910721 -0.000124149 0.006274411 -0.004962657 0.001900755 0.005192837 0.000983327 0.002870298 0.002260086 0.001767381 0.000017516 0.001481959 0.002133058 0.001777047 -0.000862736 -0.002057468 -0.002077404 0.001468283 -0.001718027 0.001737020 -0.003573309 -0.003905775 -0.000951010 -0.001135978 -0.017979688 0.009855070 0.001480199 0.070501522 0.011908131 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1257.87066488203 -1257.87068731879 -0.000022436755 -1257.87068697339 0.000000345401 -1257.87068742368 -0.000000450296 -1257.87068746155 -0.000000037863 -1257.87068746851 -0.000000006961 -1257.87068746886 -0.000000000357 -1257.87068746885 0.000000000015 -1257.87068746883 0.000000000016 -1257.87068747 9 1.251830883519e+03 -7.941162381619e+03 2.927473266105e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322002 IEndB= 322002 NGot= 939524096 MDV= 939318907 LenX= 939318907 LenY= 939218610 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.821584 -18.818987 -18.803017 -18.740154 -14.056569 -14.045293 -10.024997 -10.010771 -9.982509 -9.980736 -9.958898 -9.957913 -9.935842 -9.930243 -9.927662 -9.926142 -9.925793 -9.925238 -9.924528 -9.922343 -9.921377 -9.920819 -9.918418 -9.915719 -9.907324 -9.906198 -9.904594 -9.899959 -1.038678 -0.982754 -0.954984 -0.953543 -0.868287 -0.820409 -0.794813 -0.790746 -0.775182 -0.712932 -0.707678 -0.704731 -0.699743 -0.688212 -0.673299 -0.644643 -0.631329 -0.598554 -0.582972 -0.576175 -0.564962 -0.558530 -0.545151 -0.517454 -0.516531 -0.498306 -0.490407 -0.476671 -0.475929 -0.472571 -0.466619 -0.440814 -0.432123 -0.421773 -0.415746 -0.414022 -0.411104 -0.407194 -0.401773 -0.394949 -0.388727 -0.385843 -0.380495 -0.374704 -0.368634 -0.365990 -0.363102 -0.357830 -0.350248 -0.342567 -0.338918 -0.333710 -0.325756 -0.323641 -0.317748 -0.316235 -0.313538 -0.311150 -0.306060 -0.289192 -0.272970 -0.241627 -0.241337 -0.237969 -0.235177 -0.226824 -0.220599 -0.208025 -0.198196 -0.193771 -0.083455 -0.072601 -0.052147 -0.049367 -0.040239 -0.032762 -0.024541 0.009893 0.015729 0.020239 0.041112 0.045280 0.061285 0.071404 0.084426 0.086577 0.089486 0.096826 0.097522 0.104689 0.115920 0.120664 0.124219 0.127691 0.129523 0.135594 0.137246 0.142883 0.145327 0.151348 0.157412 0.164448 0.168670 0.170131 0.171914 0.179451 0.186828 0.192345 0.194984 0.197578 0.198734 0.218625 0.222271 0.230667 0.232432 0.237585 0.238804 0.244862 0.257238 0.261141 0.268489 0.272583 0.273402 0.282989 0.287075 0.288468 0.293021 0.295894 0.300636 0.307392 0.309483 0.321373 0.331453 0.335137 0.337377 0.341042 0.347904 0.348569 0.354696 0.356157 0.357610 0.358707 0.363340 0.368282 0.374401 0.376094 0.380484 0.383290 0.386507 0.390048 0.392578 0.397469 0.402191 0.405493 0.407661 0.414535 0.420446 0.422041 0.429020 0.434504 0.436550 0.438632 0.446358 0.449449 0.454232 0.461746 0.468411 0.477519 0.479417 0.488464 0.492203 0.498694 0.510366 0.523776 0.524727 0.533590 0.542911 0.559526 0.562878 0.576885 0.578114 0.588015 0.596700 0.602700 0.606232 0.612722 0.617187 0.624152 0.634483 0.637984 0.646048 0.652042 0.660200 0.672407 0.688979 0.702361 0.711963 0.716029 0.729403 0.732919 0.750994 0.752456 0.777372 0.779751 0.789435 0.807211 0.812223 0.819433 0.835519 0.844855 0.853057 0.871065 0.875361 0.897846 0.914871 0.925693 0.931384 0.934733 0.941920 0.957039 0.964961 0.968738 0.983834 0.988095 0.996598 1.010240 1.018289 1.036555 1.048163 1.061523 1.075494 1.088321 1.094123 1.107455 1.117459 1.133299 1.138412 1.157873 1.166700 1.175993 1.185721 1.190013 1.201801 1.210999 1.240839 1.267509 1.284636 1.325948 1.347263 1.378341 1.401661 1.434362 1.461783 1.478809 1.495767 1.510526 1.616024 1.716420 1.743542 1.762940 22.263371 22.302008 22.366691 22.450493 22.495653 22.518166 22.545051 22.549853 22.562593 22.585417 22.589766 22.597259 22.642240 22.656756 22.659195 22.675090 22.683815 22.696271 22.707801 22.770026 22.771289 22.784707 31.478852 31.520150 41.441990 41.522377 41.539499 41.562053 29.116354 29.116236 29.118332 29.117264 22.047664 22.043997 15.959490 15.956833 15.953705 15.953448 15.953779 15.955869 15.954663 15.953714 15.954832 15.953394 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5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13242 0.85923 0.95477 0.91230 1.00914 1.25140 1.14345 0.21531 0.43136 0.34917 1.13242 0.85924 0.95497 0.91015 1.14379 1.14334 1.11607 0.36565 0.32841 0.30423 1.13254 0.85922 0.96496 0.94089 1.17482 0.92850 1.26967 0.41051 0.24308 0.50194 1.13251 0.85919 0.97191 0.86628 1.28973 1.05065 1.03782 0.42799 0.25652 0.36802 1.15912 0.83109 0.81944 0.76962 0.99332 1.01453 1.11632 0.18110 0.18652 0.40678 1.16029 0.82970 0.93294 0.82050 1.04583 0.78051 0.91683 0.28250 0.03125 0.26865 1.17422 0.81410 0.71831 0.75350 0.93927 0.86130 0.89077 0.27040 0.09600 0.16460 1.17435 0.81392 0.74719 0.40599 0.89781 0.86003 0.83533 -0.04952 -0.07692 0.07342 1.17432 0.81394 0.74858 0.44045 0.87669 0.86773 0.86461 -0.05982 -0.05542 -0.06292 1.17443 0.81386 0.76741 0.38831 0.86073 0.87550 0.80977 0.11344 -0.04770 0.17362 1.17437 0.81393 0.75886 0.36880 0.80899 0.92227 0.84285 -0.04180 -0.03682 0.08829 1.17437 0.81390 0.76987 0.32226 0.94790 0.83782 0.78064 -0.01338 0.10026 0.07062 1.17430 0.81396 0.74477 0.57931 0.90329 0.87362 0.86353 0.16336 0.21953 0.16581 1.17439 0.81392 0.77175 0.33314 0.78241 0.90744 0.87150 0.05624 0.10409 0.02875 1.17438 0.81402 0.75127 0.56664 0.88245 0.84954 0.87525 0.05500 0.16563 0.23535 1.17438 0.81402 0.75205 0.56189 0.89145 0.89922 0.82529 0.09851 0.18919 0.16311 1.17432 0.81413 0.74639 0.54383 0.91786 0.86467 0.85265 0.11462 0.19069 0.12470 1.17434 0.81401 0.75080 0.57232 0.90917 0.91116 0.80634 0.07731 0.18736 0.17236 1.17439 0.81414 0.75256 0.53332 0.91000 0.87688 0.82445 0.16521 0.03819 0.17194 1.17462 0.81397 0.77750 0.62501 0.74387 0.81931 0.92824 0.06355 0.11467 0.14692 1.17441 0.81409 0.75398 0.55424 0.89052 0.89117 0.82254 0.04052 0.09328 0.20130 1.17451 0.81398 0.78816 0.25271 0.88897 0.83215 0.77151 0.09988 0.09077 0.15435 1.17436 0.81388 0.75220 0.48407 0.88257 0.92235 0.79731 -0.01816 -0.23863 0.19218 1.17438 0.81394 0.75111 0.57173 0.90584 0.92203 0.78484 0.09679 0.08497 0.22632 1.17440 0.81401 0.75540 0.56244 0.89762 0.94849 0.75892 0.06526 0.18296 0.18866 1.17441 0.81410 0.75477 0.52970 0.89558 0.93652 0.77305 0.03950 0.12795 0.21004 1.17442 0.81414 0.75583 0.52965 0.90188 0.92805 0.77489 0.05962 0.06472 0.22385 1.17444 0.81415 0.75823 0.52816 0.91627 0.91112 0.76892 0.16079 -0.02578 0.22378 0.50652 0.22838 0.51356 0.27087 0.50834 0.19218 0.51347 0.22843 0.51511 0.23639 0.51058 0.23398 0.50562 0.18371 0.49742 0.18235 0.51564 0.25618 0.51333 0.24719 0.51424 0.24040 0.51551 0.25520 0.51554 0.26126 0.51004 0.21466 0.51503 0.24961 0.51532 0.25097 0.51531 0.25109 0.48518 0.14586 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 N N 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 H H -0.258547 -0.258268 -0.426130 -0.260627 -0.477843 -0.068994 -0.682481 0.318405 0.391838 0.070645 0.300256 0.195748 -0.501474 0.156373 -0.369532 -0.369100 -0.343857 -0.375184 -0.261100 -0.207674 -0.236045 0.133011 0.237866 -0.331948 -0.348170 -0.255612 -0.227038 -0.230073 0.265102 0.215569 0.299481 0.258094 0.248499 0.255447 0.310677 0.320229 0.228181 0.239479 0.245361 0.229283 0.223201 0.275304 0.235365 0.233713 0.233604 0.368962 0.00000 -7.33727537e-01 -1.10472874e+00 -4.64056978e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8649 -2.8079 -1.1795 3.5712 -140.6311 -166.0334 -157.0005 -7.7409 2.7320 3.8662 13.9239 -11.4784 -2.4455 -7.7409 2.7320 3.8662 -16.8378 -87.8300 37.2723 10.8555 5.6248 11.3944 -30.0948 0.6067 -33.2310 29.1206 -5913.0210 -5025.8243 -1933.1511 23.1119 64.2819 -88.4940 491.6743 -302.2384 367.9822 -1713.6732 -1243.4278 -1183.9061 148.7108 50.2585 101.7861 0 -1257.8706875 4.734E-9 3.505E-6 10.352068,-8.5339037,-1.8181643,-5.7551339,2.0311798,2.8744456 C01 [X(C22H18N2O4)] -0.7337275 -1.1047287 -0.464057 @ 0.000002609 0.000007847 0.000003650 -0.000005787 0.000013348 0.000012040 -0.000009486 0.000000415 0.000005154 0.000003207 -0.000006371 -0.000001638 0.000002684 -0.000001374 -0.000000157 -0.000002584 -0.000005971 0.000002907 -0.000000108 0.000002992 0.000007949 -0.000000971 -0.000002236 -0.000005369 -0.000003849 -0.000000382 0.000000210 -0.000006330 -0.000001432 0.000000015 -0.000000116 -0.000001377 0.000001698 0.000000061 0.000002400 0.000000748 -0.000000159 -0.000003440 0.000003686 -0.000000457 0.000001557 -0.000006753 -0.000002575 0.000000757 0.000006198 -0.000001497 -0.000002744 -0.000001181 0.000000304 0.000001801 0.000003163 0.000004160 -0.000001055 -0.000001238 -0.000000041 -0.000002585 -0.000000357 -0.000005131 -0.000012188 -0.000008138 0.000002587 -0.000004942 -0.000003005 0.000001411 0.000004629 -0.000004345 0.000002108 0.000001563 -0.000001967 0.000000532 0.000003928 -0.000001484 0.000002076 0.000000752 -0.000000681 0.000000285 0.000002106 -0.000001788 0.000003473 0.000000155 -0.000001232 0.000002284 0.000003108 -0.000000527 -0.000000209 -0.000004028 0.000000325 0.000000356 -0.000000530 -0.000001413 -0.000000749 0.000002877 -0.000001334 -0.000002591 -0.000001204 0.000000272 0.000000095 -0.000003260 0.000001430 -0.000003020 0.000003238 0.000001216 0.000001436 -0.000000791 -0.000002397 0.000001070 -0.000003095 -0.000000521 -0.000000336 -0.000004066 -0.000000917 0.000002215 0.000004651 -0.000001710 0.000000856 0.000004924 0.000000395 0.000002608 -0.000002705 -0.000002361 0.000000776 0.000000389 0.000002635 0.000003143 -0.000000287 -0.000001960 0.000000252 0.000003022 0.000000888 0.000003849 0.000001774 -0.000002427 0.000002228 0.000003414 -0.000000477 -0.000000668 -0.000005580 0.000000798 356.2463999999997 AuxInfo=1/0/N:28,26,27,19,21,24,25,16,18,15,17,7,13,20,23,8,9,11,10,14,12,22,5,6,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.1/rA:46OOOO1NN2CC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s3;;s7;;s6s7s9;s5s8;s1;s9s12;s2s12;s9;s8;s14s15;s11;s16;s1s2;s18s19;s4s5;s22;s23;s23;s24;s25;s26s27;s7;s7;s13;s15;s16;s17;s18;s5;s19;s20;s20;s21;s24;s25;s26;s27;s28;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000278268 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C22H18N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 356.2463999999997 0 1 AuxInfo=1/0/N:28,26,27,19,21,24,25,16,18,15,17,7,13,20,23,8,9,11,10,14,12,22,5,6,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.1/rA:46OOOO1NN2CC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s3;;s7;;s6s7s9;s5s8;s1;s9s12;s2s12;s9;s8;s14s15;s11;s16;s1s2;s18s19;s4s5;s22;s23;s23;s24;s25;s26s27;s7;s7;s13;s15;s16;s17;s18;s5;s19;s20;s20;s21;s24;s25;s26;s27;s28;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15919.inp" -scrdir="/scratch/" chk=000278268-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 000278268 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 14 14 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 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 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| 0.000225 0.000061 0.126315 0.025550 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.995409e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2503.9875526140 316 744 316 98 98 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 0 356.2463999999997 AuxInfo=1/0/N:28,26,27,19,21,24,25,16,18,15,17,7,13,20,23,8,9,11,10,14,12,22,5,6,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.1/rA:46OOOO1NN2CC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s3;;s7;;s6s7s9;s5s8;s1;s9s12;s2s12;s9;s8;s14s15;s11;s16;s1s2;s18s19;s4s5;s22;s23;s23;s24;s25;s26s27;s7;s7;s13;s15;s16;s17;s18;s5;s19;s20;s20;s21;s24;s25;s26;s27;s28;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.398645 0.000000 6.135772 6.263457 0.000000 5.555172 7.137024 8.448004 0.000000 4.607011 5.974193 6.142263 2.353831 0.000000 6.120723 6.604821 1.469145 7.420488 5.096652 0.000000 5.620114 6.573696 3.714217 5.240122 2.964472 2.375799 0.000000 5.370270 6.841909 4.719217 4.407391 2.456157 3.473983 1.533009 0.000000 3.769969 4.204244 2.781078 5.996480 3.802838 2.517130 2.633129 3.353922 0.000000 5.052414 5.697355 2.321744 6.186147 3.857035 1.321258 1.533803 2.604295 1.494450 0.000000 4.967904 6.638920 5.863666 3.004712 1.424168 4.720688 2.612983 1.432224 3.926458 3.637204 0.000000 1.417123 2.322686 4.849316 5.597883 4.099524 4.843774 4.530015 4.597858 2.411592 3.790801 4.481525 0.000000 2.520171 3.647709 3.934645 5.244254 3.363141 3.653435 3.229080 3.302688 1.431082 2.538746 3.457614 1.394323 0.000000 2.321307 1.414713 4.943518 6.574904 5.037762 5.205616 5.234969 5.635132 2.804578 4.297663 5.616592 1.412008 2.458407 0.000000 4.182844 3.760107 2.925628 6.935544 4.817552 3.156263 3.731949 4.688508 1.422349 2.520223 5.199333 2.780792 2.471891 2.401435 0.000000 6.121530 7.760193 4.952782 5.376226 3.741318 3.765988 2.525822 1.415136 4.216760 3.303574 2.447847 5.451575 4.127476 6.567487 5.593488 0.000000 3.645115 2.526550 4.141129 7.214293 5.380531 4.540591 4.945825 5.708986 2.483837 3.838107 5.953809 2.451892 2.889034 1.397546 1.419277 6.662297 0.000000 5.457185 7.440684 6.972566 2.910211 2.483612 5.867607 3.901646 2.470784 5.121958 4.873313 1.422480 5.296344 4.406591 6.569067 6.442171 2.817971 7.097210 0.000000 6.508041 8.437890 6.209705 5.335810 4.264601 5.119927 3.843967 2.467744 5.333390 4.619500 2.841824 6.122067 4.934235 7.380840 6.748768 1.410391 7.684017 2.452204 0.000000 1.485769 1.491661 6.961025 6.419360 5.641076 7.114226 6.741301 6.673454 4.658920 6.080472 6.235338 2.303991 3.668597 2.304619 4.645593 7.524310 3.676465 6.785254 7.968677 0.000000 6.204932 8.291003 7.112186 4.258211 3.763956 6.024223 4.371965 2.842064 5.711649 5.263140 2.452773 6.051432 5.050452 7.378961 7.112855 2.434571 7.872788 1.408961 1.413520 7.628690 0.000000 4.886058 6.222639 7.427304 1.270086 1.397320 6.446786 4.335776 3.796115 4.918866 5.179364 2.546959 4.687144 4.309880 5.547920 5.763783 4.988177 6.064422 3.054059 5.272495 5.713119 4.460686 0.000000 4.943362 5.737884 7.751019 2.427035 2.450593 6.920324 5.019698 4.872952 5.131273 5.639125 3.832464 4.711703 4.656017 5.222462 5.623286 6.188538 5.681450 4.528904 6.645764 5.397742 5.926458 1.510234 0.000000 4.377580 4.656601 6.991868 3.698464 2.932424 6.362260 4.840889 5.041842 4.365380 5.110700 4.307443 3.930155 4.063520 4.122801 4.556736 6.411741 4.457287 5.262737 7.086784 4.620039 6.585799 2.584592 1.421244 0.000000 6.059623 6.732613 9.134278 2.857848 3.700730 8.286431 6.324789 6.139358 6.530037 7.023038 5.010779 5.988482 6.047861 6.405260 6.934659 7.419245 6.888145 5.500905 7.764622 6.327471 6.907624 2.499666 1.418662 2.448943 0.000000 5.127056 4.803205 7.804553 4.860928 4.330161 7.323892 6.021324 6.387634 5.295021 6.148570 5.713241 4.735179 5.120356 4.539276 5.136257 7.769742 4.767149 6.663725 8.489766 4.966590 7.995420 3.867295 2.457232 1.412382 2.824393 0.000000 6.622733 6.836429 9.767568 4.256119 4.881236 9.042534 7.264671 7.282263 7.182910 7.807908 6.258327 6.545226 6.802121 6.681274 7.326750 8.617084 7.091941 6.851710 9.060852 6.587108 8.260667 3.810060 2.455686 2.826992 1.409757 2.447358 0.000000 6.220955 5.969798 9.174458 5.088758 5.137454 8.618787 7.136824 7.391676 6.657529 7.432036 6.556434 6.013589 6.413609 5.869973 6.545446 8.773869 6.160324 7.354533 9.384788 5.979261 8.742363 4.348457 2.840027 2.450293 2.448122 1.414071 1.415511 0.000000 6.686386 7.580982 3.816482 6.037729 3.873587 2.351692 1.104941 2.147319 3.497599 2.123106 3.378149 5.569781 4.247027 6.211173 4.463438 2.671834 5.780658 4.525986 4.030152 7.811256 4.777581 5.212112 5.925451 5.795704 7.160636 6.924374 8.097404 7.995838 0.000000 5.706018 6.451388 4.327929 4.849934 2.594545 3.096240 1.107528 2.199658 2.875552 2.157938 2.766457 4.607218 3.494526 5.159003 3.716269 3.434899 4.820885 4.161171 4.634791 6.675021 4.911741 3.823454 4.280812 4.070074 5.523055 5.175982 6.378317 6.232741 1.764009 0.000000 2.824275 4.490823 4.381752 4.778817 3.035139 3.877371 3.108410 2.687121 2.209934 2.786176 2.757478 2.169596 1.091918 3.448021 3.471032 3.340889 3.980437 3.496189 3.958453 4.202676 4.022459 4.037000 4.722317 4.453046 6.096314 5.670142 7.033552 6.857129 4.098919 3.555772 0.000000 5.274502 4.678463 2.602263 7.680614 5.475228 2.959274 3.936410 5.142238 2.173088 2.710630 5.825816 3.873453 3.454827 3.394994 1.092912 5.996310 2.172835 7.136685 7.262023 5.681106 7.755763 6.477108 6.301419 5.219837 7.572475 5.692227 7.903198 7.070736 4.437342 3.887777 4.368798 0.000000 6.692879 8.149239 4.407787 6.411445 4.614101 3.249762 2.679478 2.162078 4.331274 3.189948 3.435890 5.888247 4.517033 6.885471 5.618244 1.096746 6.805754 3.914655 2.177379 8.065535 3.432000 5.930777 7.031077 7.109444 8.299868 8.412694 9.437004 9.490111 2.485012 3.724035 3.880273 5.861822 0.000000 4.496752 2.842061 4.704504 8.110491 6.329079 5.267991 5.847621 6.723569 3.478164 4.717609 6.982294 3.447123 3.981665 2.176901 2.198667 7.689228 1.092710 8.153890 8.749278 4.223919 8.953567 6.936135 6.383386 5.057687 7.486238 5.085261 7.504398 6.420829 6.608517 5.644635 5.072900 2.524947 7.778684 0.000000 5.580012 7.600726 7.885143 2.179709 2.706035 6.817133 4.777377 3.451917 5.808229 5.738040 2.170529 5.629784 4.961199 6.886436 7.046896 3.908907 7.543621 1.091126 3.446294 6.802284 2.182739 2.734853 4.214398 5.161114 4.976767 6.505649 6.359396 7.020833 5.459682 4.856588 4.114595 7.803842 5.005503 8.575267 0.000000 4.479608 5.482729 5.473228 3.219716 1.020798 4.490761 2.521342 2.577037 3.102056 3.229961 2.078685 3.707646 2.959127 4.436808 3.964173 3.977638 4.581217 3.362836 4.777368 5.398918 4.522717 2.054244 2.511614 2.500684 3.863377 3.834880 4.832711 4.824334 3.490250 1.934529 2.950189 4.555956 4.670205 5.481845 3.704836 0.000000 7.308664 9.266836 6.662991 6.348275 5.359318 5.654754 4.703474 3.455927 6.141221 5.359503 3.936795 6.959185 5.777385 8.218549 7.544058 2.178241 8.506518 3.445967 1.094993 8.787871 2.184911 6.350814 7.735559 8.168075 8.841662 9.568583 10.147186 10.476138 4.731781 5.576638 4.800595 8.012973 2.511315 9.564155 4.355720 5.852327 0.000000 2.122991 2.124404 7.681251 5.967423 5.507476 7.690121 7.026014 6.920804 5.183358 6.558908 6.289355 2.927316 4.199440 2.929289 5.177240 7.886889 4.216031 6.803845 8.288603 1.106089 7.791330 5.318658 4.817683 4.111757 5.565557 4.312389 5.718576 5.153111 8.119910 6.810699 4.675889 6.190175 8.526495 4.706650 6.665658 5.321615 9.175140 0.000000 2.118184 2.121552 7.560602 7.261087 6.589296 7.836645 7.620362 7.476936 5.471788 6.883013 7.063945 3.121181 4.445785 3.118696 5.453182 8.200030 4.445771 7.488982 8.549782 1.100153 8.217986 6.656811 6.413809 5.699645 7.292412 6.011059 7.540973 6.956925 8.673460 7.645616 4.889547 6.471085 8.713828 4.902598 7.492610 6.407882 9.288078 1.843628 0.000000 6.825646 9.031159 8.117701 4.676017 4.644636 7.070791 5.467095 3.937555 6.724295 6.333368 3.440248 6.851794 5.957389 8.219491 8.122735 3.431657 8.813115 2.165184 2.181232 8.235666 1.095557 5.124071 6.613456 7.385327 7.468137 8.779305 8.847596 9.435525 5.844502 5.987232 4.897792 8.803568 4.344050 9.899847 2.506073 5.482247 2.522910 8.365208 8.741005 0.000000 3.686225 3.982316 5.943558 4.053141 2.683270 5.390750 4.086936 4.398037 3.285998 4.139377 3.889626 2.989641 3.040054 3.213482 3.505500 5.739424 3.492936 4.979881 6.522323 4.081995 6.192942 2.845101 2.200149 1.097294 3.453183 2.162443 3.923148 3.432860 5.094470 3.443739 3.557004 4.236787 6.351264 4.212049 5.080159 2.028471 7.575139 3.827275 5.175823 7.068135 0.000000 6.684572 7.612487 9.803708 2.511213 3.980248 8.858836 6.746610 6.363251 7.232610 7.602823 5.120353 6.710808 6.674962 7.276658 7.781624 7.543671 7.815272 5.362354 7.719628 7.067357 6.732818 2.650003 2.161738 3.430454 1.094803 3.918773 2.189774 3.449513 7.525605 6.006552 6.560256 8.431597 8.488980 8.474959 4.686500 4.375128 8.763478 6.307402 7.979811 7.167655 4.347146 0.000000 5.136359 4.312828 7.513726 5.820639 4.998743 7.219094 6.254320 6.803457 5.160295 6.134051 6.310806 4.625436 5.139465 4.108714 4.714678 8.166820 4.168385 7.357031 8.993402 4.778765 8.627519 4.754270 3.447041 2.173716 3.919865 1.095585 3.442067 2.181032 7.141250 5.448397 5.865907 5.198686 8.705152 4.289449 7.304546 4.348905 10.048403 4.235176 5.797671 9.462339 2.477241 5.014094 0.000000 7.596195 7.792878 10.850701 4.910213 5.832230 10.103097 8.273183 8.247377 8.276418 8.875037 7.171949 7.598501 7.879391 7.722714 8.410753 9.559317 8.147837 7.660114 9.935985 7.497040 9.063187 4.673079 3.446069 3.922399 2.173625 3.440883 1.095413 2.180814 9.069990 7.371128 8.076882 8.967632 10.405208 8.516603 7.075269 5.854623 11.012726 6.564789 8.401185 9.577944 5.018434 2.525798 4.349048 0.000000 6.965828 6.403382 9.887520 6.158592 6.210311 9.421398 8.072402 8.417782 7.454482 8.281141 7.629744 6.772322 7.276733 6.445179 7.174664 9.808605 6.666700 8.447222 10.455701 6.528833 9.832414 5.443927 3.935671 3.442610 3.441309 2.179977 2.182614 1.095645 8.907829 7.145909 7.801841 7.633070 10.489845 6.761546 8.109971 5.841768 11.546100 5.671647 7.451536 10.526960 4.332791 4.359089 2.513500 2.514777 0.000000 7.084645 7.210903 0.992405 9.254658 6.940219 1.931333 4.306852 5.308815 3.750764 3.087582 6.559167 5.823401 4.881761 5.912713 3.873836 5.356245 5.070258 7.624009 6.601932 7.922098 7.634803 8.262224 8.636551 7.912514 10.011910 8.722996 10.660942 10.080107 4.172419 4.975361 5.240972 3.410174 4.637401 5.546947 8.588001 6.297852 6.929825 8.663191 8.484722 8.620224 6.881738 10.654924 8.427281 11.736535 10.785496 0.000000 C22H18N2O4 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 0 356.2463999999997 AuxInfo=1/0/N:28,26,27,19,21,24,25,16,18,15,17,7,13,20,23,8,9,11,10,14,12,22,5,6,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.1/rA:46OOOO1NN2CC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s3;;s7;;s6s7s9;s5s8;s1;s9s12;s2s12;s9;s8;s14s15;s11;s16;s1s2;s18s19;s4s5;s22;s23;s23;s24;s25;s26s27;s7;s7;s13;s15;s16;s17;s18;s5;s19;s20;s20;s21;s24;s25;s26;s27;s28;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1905708 0.1603684 0.1119232 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= 20910 NPrTT= 108522 LenC2= 17929 LenP2D= 55503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 4.61D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 307 307 307 307 307 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1257.47989373018 -1257.39748212066 0.082411609525 -1257.71413599432 -0.316653873660 -1257.78005864444 -0.065922650127 -1257.85951945173 -0.079460807286 -1257.86894238593 -0.009422934197 -1257.87048480362 -0.001542417690 -1257.87074899025 -0.000264186634 -1257.87082460690 -0.000075616648 -1257.87064105411 0.000183552784 -1257.87065269929 -0.000011645172 -1257.87064461865 0.000008080634 -1257.87065428159 -0.000009662944 -1257.87065468075 -0.000000399154 -1257.87065468980 -0.000000009049 -1257.87065469028 -0.000000000483 -1257.87065469043 -0.000000000147 -1257.87065469042 0.000000000011 -1257.87065469 18 1.251831115836e+03 -7.941163126528e+03 2.927473803388e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322522 IEndB= 322522 NGot= 939524096 MDV= 939318387 LenX= 939318387 LenY= 939218090 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= 939523316 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= 750000000 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= 2.14D-14 1.00D-09 XBig12= 8.34D+02 1.53D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.14D-14 1.00D-09 XBig12= 2.09D+02 2.01D+00. 138 vectors produced by pass 2 Test12= 2.14D-14 1.00D-09 XBig12= 1.15D+00 1.13D-01. 138 vectors produced by pass 3 Test12= 2.14D-14 1.00D-09 XBig12= 9.04D-04 2.16D-03. 116 vectors produced by pass 4 Test12= 2.14D-14 1.00D-09 XBig12= 1.34D-07 3.03D-05. 18 vectors produced by pass 5 Test12= 2.14D-14 1.00D-09 XBig12= 1.22D-11 3.16D-07. 3 vectors produced by pass 6 Test12= 2.14D-14 1.00D-09 XBig12= 3.74D-15 4.07D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 689 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 351.266 20.739 263.409 9.611 -43.788 200.705 661.592 28.381 519.221 49.465 -130.208 402.690 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9795.900S 2018-03-25T20:38:09.000+02:00 -18.82158 -18.81899 -18.80302 -18.74015 -14.05656 -14.04529 -10.02500 -10.01077 -9.98250 -9.98073 -9.95890 -9.95791 -9.93584 -9.93023 -9.92766 -9.92614 -9.92579 -9.92523 -9.92451 -9.92234 -9.92137 -9.92081 -9.91841 -9.91571 -9.90732 -9.90619 -9.90459 -9.89996 -1.03867 -0.98276 -0.95498 -0.95354 -0.86828 -0.82041 -0.79482 -0.79074 -0.77518 -0.71293 -0.70767 -0.70473 -0.69974 -0.68820 -0.67330 -0.64464 -0.63133 -0.59855 -0.58297 -0.57617 -0.56496 -0.55852 -0.54515 -0.51745 -0.51653 -0.49830 -0.49041 -0.47667 -0.47593 -0.47257 -0.46662 -0.44081 -0.43212 -0.42177 -0.41574 -0.41402 -0.41110 -0.40719 -0.40177 -0.39495 -0.38872 -0.38584 -0.38049 -0.37470 -0.36863 -0.36599 -0.36310 -0.35783 -0.35025 -0.34257 -0.33891 -0.33371 -0.32575 -0.32364 -0.31775 -0.31623 -0.31354 -0.31114 -0.30606 -0.28919 -0.27297 -0.24162 -0.24133 -0.23796 -0.23518 -0.22682 -0.22060 -0.20802 -0.19820 -0.19377 -0.08345 -0.07260 -0.05213 -0.04936 -0.04024 -0.03276 -0.02454 0.00990 0.01573 0.02024 0.04111 0.04528 0.06128 0.07140 0.08443 0.08659 0.08950 0.09683 0.09753 0.10470 0.11593 0.12067 0.12423 0.12769 0.12953 0.13560 0.13725 0.14289 0.14533 0.15134 0.15741 0.16445 0.16868 0.17012 0.17191 0.17946 0.18684 0.19235 0.19499 0.19760 0.19875 0.21864 0.22228 0.23067 0.23245 0.23760 0.23880 0.24488 0.25725 0.26115 0.26850 0.27261 0.27346 0.28301 0.28709 0.28846 0.29304 0.29591 0.30063 0.30741 0.30949 0.32138 0.33146 0.33514 0.33737 0.34105 0.34791 0.34858 0.35471 0.35618 0.35760 0.35872 0.36334 0.36830 0.37443 0.37608 0.38048 0.38329 0.38651 0.39007 0.39258 0.39749 0.40220 0.40548 0.40767 0.41457 0.42044 0.42205 0.42901 0.43449 0.43656 0.43865 0.44635 0.44948 0.45426 0.46173 0.46841 0.47752 0.47941 0.48845 0.49222 0.49868 0.51035 0.52377 0.52474 0.53358 0.54292 0.55957 0.56287 0.57688 0.57811 0.58804 0.59668 0.60270 0.60622 0.61272 0.61719 0.62415 0.63448 0.63797 0.64606 0.65200 0.66014 0.67241 0.68897 0.70234 0.71197 0.71603 0.72940 0.73292 0.75101 0.75243 0.77737 0.77975 0.78946 0.80721 0.81222 0.81944 0.83550 0.84485 0.85306 0.87106 0.87535 0.89785 0.91489 0.92570 0.93139 0.93473 0.94191 0.95706 0.96498 0.96875 0.98386 0.98812 0.99662 1.01024 1.01829 1.03652 1.04817 1.06153 1.07549 1.08829 1.09417 1.10746 1.11747 1.13331 1.13847 1.15790 1.16671 1.17600 1.18575 1.19003 1.20178 1.21100 1.24085 1.26752 1.28464 1.32595 1.34724 1.37834 1.40167 1.43435 1.46178 1.47879 1.49575 1.51053 1.61601 1.71643 1.74352 1.76294 22.26338 22.30202 22.36670 22.45049 22.49566 22.51817 22.54506 22.54986 22.56260 22.58542 22.58978 22.59726 22.64224 22.65676 22.65921 22.67510 22.68382 22.69628 22.70781 22.77004 22.77129 22.78471 31.47886 31.52015 41.44199 41.52238 41.53950 41.56206 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 N N 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 H H -0.258559 -0.258271 -0.426146 -0.260678 -0.477852 -0.068964 -0.682680 0.318492 0.391704 0.070738 0.300070 0.195907 -0.501333 0.156182 -0.369560 -0.369150 -0.343741 -0.374812 -0.261186 -0.207724 -0.235979 0.133050 0.238048 -0.331906 -0.348313 -0.255581 -0.226962 -0.230184 0.265111 0.215631 0.299435 0.258043 0.248493 0.255424 0.310565 0.320269 0.228191 0.239508 0.245367 0.229258 0.223135 0.275344 0.235334 0.233675 0.233645 0.368962 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 O O O O N N C C C C C C C C C C C C C C C C C C C C C C -0.258559 -0.258271 -0.057185 -0.260678 -0.157582 -0.068964 -0.201938 0.318492 0.391704 0.070738 0.300070 0.195907 -0.201898 0.156182 -0.111517 -0.120656 -0.088317 -0.064247 -0.032995 0.277150 -0.006721 0.133050 0.238048 -0.108771 -0.072968 -0.020248 0.006713 0.003462 0.00000 2.12317534e-01 1.22516939e+00 -6.54484065e-01 3.51266480e+02 2.07393532e+01 2.63408826e+02 9.61051957e+00 -4.37877753e+01 2.00704519e+02 -5.8486 -0.0008 -0.0005 0.0003 0.8057 2.3235 7.9473 16.6685 25.4372 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 4.9880 16.6263 25.4192 35.2637 46.4037 51.8949 66.1769 83.9704 90.9763 99.2787 130.4993 153.6637 161.6620 188.4157 198.3834 224.5288 239.7877 275.5841 285.9720 301.7101 322.1266 363.1872 393.5820 401.9353 406.5760 420.8648 424.4647 434.3557 440.6970 454.0006 482.4899 526.0840 541.0957 562.5054 574.9665 593.5540 614.0311 636.1418 641.5156 669.2235 672.9505 679.5428 685.5413 698.1433 704.1390 720.4931 748.8714 771.1355 778.3224 789.1204 797.7091 815.0657 831.5913 838.0341 855.4943 861.9085 868.2304 887.0509 889.7345 899.1867 936.6312 939.3395 946.0714 964.0218 971.1560 985.5678 989.1477 995.9463 1005.5586 1023.5748 1038.5157 1047.8661 1070.9195 1071.6705 1073.8135 1086.2709 1107.8249 1129.2875 1143.6767 1173.4594 1173.6633 1175.8883 1192.6240 1194.1262 1218.4810 1242.3452 1261.4181 1269.0384 1279.5599 1286.6811 1302.7521 1310.6830 1320.8480 1360.3405 1370.8064 1377.5563 1384.1372 1431.1068 1437.3398 1438.0804 1456.1122 1470.0172 1479.9357 1483.7563 1489.6346 1514.5851 1575.9325 1585.4648 1595.4215 1603.4757 1608.7975 1613.6415 1613.9273 1620.5733 2988.6488 3005.0364 3052.1006 3116.8876 3117.2814 3124.0485 3131.8551 3139.1312 3144.6131 3157.8372 3161.9305 3166.9674 3169.5612 3184.6036 3187.8578 3193.4111 3545.4987 3555.2887 5.5912 6.1419 5.4683 5.8019 4.8344 6.1562 4.9699 3.7908 4.0326 4.5243 5.4322 5.2275 5.6003 5.8784 6.6961 6.6956 6.5375 5.0331 8.6689 4.6726 6.3965 6.1471 3.6752 2.9867 4.3628 3.6756 3.2735 1.7355 1.9519 4.1386 4.6083 3.6234 3.7358 5.7947 6.0473 6.0444 6.0641 1.3725 4.3758 5.7634 7.0703 4.9966 5.1076 6.9571 1.5310 4.5897 4.5804 1.4136 6.1358 2.7728 3.3024 1.5437 6.3283 4.3112 1.3388 4.0446 5.1720 3.3250 1.4438 1.5396 1.4474 1.3648 2.6252 1.3793 6.1968 1.5193 4.3385 1.3139 1.3427 2.5354 2.4954 2.2335 1.5420 2.8132 3.5605 1.6260 2.2271 1.0629 1.3780 1.0741 1.1194 1.1661 1.2969 1.5388 2.2764 3.5993 2.2682 1.9015 1.4011 2.3803 1.6359 1.3556 1.3616 1.6229 2.7104 6.0399 8.8055 2.2610 3.5594 2.6667 1.9187 2.0999 1.9772 1.3666 1.4595 2.0811 6.4271 6.1644 5.8687 7.8438 6.0510 5.2218 4.7929 8.1966 1.0632 1.0607 1.0968 1.1081 1.0903 1.0875 1.0870 1.0902 1.0920 1.0956 1.0984 1.0888 1.1005 1.0941 1.0962 1.0950 1.0750 1.0674 0.0001 0.0010 0.0021 0.0043 0.0061 0.0098 0.0128 0.0157 0.0197 0.0263 0.0545 0.0727 0.0862 0.1230 0.1553 0.1989 0.2215 0.2252 0.4177 0.2506 0.3911 0.4777 0.3354 0.2843 0.4249 0.3836 0.3475 0.1929 0.2234 0.5026 0.6321 0.5908 0.6444 1.0803 1.1779 1.2546 1.3471 0.3273 1.0610 1.5208 1.8865 1.3594 1.4143 1.9979 0.4472 1.4038 1.5134 0.4953 2.1900 1.0173 1.2381 0.6042 2.5784 1.7839 0.5773 1.7703 2.2971 1.5415 0.6734 0.7334 0.7481 0.7095 1.3844 0.7552 3.4435 0.8695 2.5010 0.7679 0.7999 1.5651 1.5857 1.4449 1.0420 1.9036 2.4189 1.1304 1.6104 0.7986 1.0620 0.8714 0.9085 0.9500 1.0868 1.2928 1.9913 3.2730 2.1264 1.8042 1.3516 2.3218 1.6358 1.3721 1.3996 1.7694 3.0008 6.7530 9.9395 2.7283 4.3325 3.2493 2.3969 2.6736 2.5515 1.7727 1.9082 2.8128 9.4045 9.1296 8.8012 11.8822 9.2274 8.0110 7.3555 12.6830 5.5950 5.6434 6.0198 6.3425 6.2423 6.2532 6.2819 6.3295 6.3619 6.4372 6.4701 6.4342 6.5138 6.5377 6.5637 6.5792 7.9616 7.9490 0.1675 0.1859 2.0874 0.0855 2.1816 1.5150 0.7547 11.6237 0.9946 7.8816 0.0741 0.2818 1.3885 0.2776 2.5263 2.2949 1.7887 3.9735 0.8128 1.6639 4.8725 3.9322 11.7835 0.4682 1.0213 1.0722 9.5308 83.2281 29.7145 3.5433 1.2958 33.8593 0.8946 6.6070 14.0721 4.4259 1.0243 39.4092 54.5032 17.0401 1.6761 6.4587 7.8920 5.5229 84.2551 6.8950 18.1504 86.8855 17.3541 9.1821 4.9448 31.2313 34.1365 4.6430 2.8671 53.9043 20.0439 10.1555 12.2751 46.9382 1.9396 1.5957 74.3286 3.9170 108.2603 1.9030 0.3700 1.5383 1.6315 10.0714 7.1796 5.9284 7.6052 25.8729 13.4985 24.8692 9.4046 0.6667 2.1340 2.1384 0.9941 1.5063 11.1189 9.5891 71.1669 60.3074 97.6041 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