Gaussian 09 GINC-KIMIK2072 CBGUSER 000197538 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 312.1955999999998 0 1 AuxInfo=1/0/N:24,23,21,22,18,19,12,11,10,14,20,15,9,17,16,13,8,5,6,7,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1/rA:46O1O1O1O1NNNNCCCCC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s9;s5;s11;s1s7s9;s5;s12;s2s7s14;s3s8s10;s15;s15;s4s6;s18;s19;s21s22;s20;s9;s10;s10;s11;s11;s12;s12;s14;s14;s5;s6;s7;s18;s19;s21;s22;s23;s24;s24;s24;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13148.inp" -scrdir="/scratch/" chk=000197538.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000197538 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 18 18 19 19 20 21 21 22 22 23 24 24 24 13 16 17 20 11 14 34 9 20 35 13 16 36 17 45 46 10 13 25 17 26 27 12 28 29 15 30 31 16 32 33 18 19 21 37 22 38 24 23 39 23 40 41 42 43 44 1.2057 1.2056 1.2238 1.2279 1.4979 1.4794 1.0301 1.4785 1.3985 1.0304 1.416 1.4325 1.0477 1.3884 1.0035 1.0105 1.537 1.565 1.1269 1.5127 1.1222 1.1098 1.5391 1.1123 1.1134 1.5039 1.111 1.1093 1.5325 1.1153 1.118 1.4038 1.4031 1.397 1.0887 1.3976 1.0881 1.4952 1.3988 1.0888 1.3983 1.0886 1.0874 1.1034 1.1003 1.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 14 9 9 20 13 13 16 17 17 45 6 6 6 10 10 13 9 9 9 17 17 26 5 5 5 12 12 28 11 11 11 15 15 30 1 1 7 5 5 5 16 16 32 12 12 18 2 2 7 3 3 8 15 15 21 15 15 22 4 4 6 18 18 23 19 19 23 21 21 22 20 20 20 42 42 43 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 14 34 34 20 35 35 16 36 36 45 46 46 10 13 25 13 25 25 17 26 27 26 27 27 12 28 29 28 29 29 15 30 31 30 31 31 7 9 9 16 32 33 32 33 33 18 19 19 7 14 14 8 10 10 21 37 37 22 38 38 6 24 24 23 39 39 23 40 40 22 41 41 42 43 44 43 44 44 112.5183 109.5425 109.3159 120.6539 116.0169 121.1349 125.7159 116.6039 117.5313 123.8266 119.6788 116.4688 111.5342 109.1779 109.6383 107.6661 109.8252 108.9415 112.4671 109.5926 109.1339 108.2976 113.4943 103.4263 108.6204 108.4532 112.9132 109.7256 109.9588 107.1241 110.2573 109.6015 110.4053 111.0015 110.3679 105.0971 124.8154 122.1451 113.0223 113.7448 109.5512 107.3917 110.9192 109.3447 105.5018 120.1286 120.3033 119.5674 122.9909 124.0258 112.963 119.8352 123.1285 117.0316 120.0963 119.9904 119.9132 120.0924 120.0227 119.8849 120.0056 124.2531 115.6989 120.2335 119.817 119.9496 120.2384 119.8114 119.9503 119.7716 120.0974 120.131 110.258 112.3675 112.4993 107.0068 107.0749 107.3334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 34 34 34 11 11 11 34 34 34 20 20 20 35 35 35 9 9 35 35 16 16 36 36 13 13 36 36 45 45 46 46 6 6 6 13 13 13 25 25 25 6 6 10 10 25 25 9 9 26 26 27 27 5 5 5 28 28 28 29 29 29 11 11 30 30 31 31 5 5 32 32 33 33 12 12 19 19 12 12 18 18 15 15 37 37 15 15 38 38 4 4 4 6 6 6 18 18 39 39 19 19 40 40 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 11 11 11 11 11 11 14 14 14 14 14 14 9 9 9 9 9 9 20 20 20 20 13 13 13 13 16 16 16 16 17 17 17 17 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 24 24 23 23 23 23 23 23 23 23 12 28 29 12 28 29 16 32 33 16 32 33 10 13 25 10 13 25 4 24 4 24 1 9 1 9 2 14 2 14 3 10 3 10 17 26 27 17 26 27 17 26 27 1 7 1 7 1 7 3 8 3 8 3 8 15 30 31 15 30 31 15 30 31 18 19 18 19 18 19 2 7 2 7 2 7 21 37 21 37 22 38 22 38 23 39 23 39 23 40 23 40 42 43 44 42 43 44 22 41 22 41 21 41 21 41 179.9081 60.7058 -57.8515 -58.2805 -177.4827 63.96 71.8614 -52.8998 -167.0068 -50.0786 -174.8398 71.0532 155.7081 -85.4329 33.8426 -7.6468 111.2121 -129.5124 10.8042 -171.4675 173.3024 -8.9693 -3.7021 174.8144 171.7327 -9.7508 -7.5994 173.9806 177.0038 -1.4162 179.2329 -0.0088 1.1468 -178.095 -49.7273 70.791 -176.6046 -169.4834 -48.965 63.6394 72.0301 -167.4516 -54.8472 -105.6589 75.7795 15.5815 -162.98 134.6344 -43.9272 59.5625 -121.2229 -61.6988 117.5158 -175.9292 3.2853 -174.6282 -52.1518 63.1549 -56.2268 66.2495 -178.4438 61.3538 -176.1698 -60.8631 -82.9442 96.7506 155.4063 -24.8989 39.2948 -141.0105 9.1754 -172.4236 133.1999 -48.3991 -110.8591 67.5419 179.9051 0.002 0.2081 -179.695 -179.9434 0.0527 -0.2469 179.7492 -0.045 179.9592 179.8582 -0.1377 0.1229 -179.8668 -179.8732 0.1371 -3.3469 115.9289 -122.7953 179.0332 -61.6911 59.5848 -0.0803 179.9116 179.9155 -0.0926 0.0414 -179.9506 -179.9689 0.0392 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 276 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= 17766 NPrTT= 90670 LenC2= 13491 LenP2D= 40839. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.05D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00104 0.00237 0.00264 0.00395 0.00493 0.00563 0.00618 0.00706 0.01096 0.01301 0.01405 0.01510 0.01737 0.01830 0.01936 0.01961 0.02055 0.02080 0.02086 0.02104 0.02107 0.02111 0.02114 0.02117 0.02123 0.02936 0.03202 0.03593 0.03777 0.04113 0.04161 0.04273 0.04643 0.04689 0.05251 0.05446 0.05501 0.05604 0.06254 0.06780 0.06897 0.07454 0.07624 0.08846 0.09204 0.09726 0.10070 0.11579 0.12533 0.12796 0.13480 0.13594 0.14826 0.15432 0.15702 0.15990 0.16000 0.16000 0.16000 0.16001 0.16028 0.16049 0.16116 0.17222 0.19106 0.20205 0.21431 0.21737 0.21999 0.22007 0.22108 0.22388 0.22938 0.23450 0.23912 0.24148 0.24763 0.24942 0.24966 0.25074 0.25375 0.25868 0.26304 0.27846 0.28588 0.28978 0.29726 0.30456 0.30894 0.31291 0.31765 0.32046 0.32216 0.32277 0.32379 0.32483 0.32590 0.32673 0.32867 0.32911 0.33214 0.33543 0.33693 0.34559 0.34956 0.34970 0.34987 0.35031 0.35120 0.35515 0.38985 0.40080 0.41630 0.41649 0.41944 0.42953 0.43623 0.45234 0.45684 0.45878 0.45960 0.46413 0.47074 0.47418 0.48880 0.62611 0.78415 0.85345 0.93063 0.95849 1.02045 RFO step: Lambda=-6.16664189D-08. 1 2 3 0.00110445 0.00000134 0.00000000 0.00000128 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 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 2.37271 2.37144 2.41540 2.43238 2.80147 2.76333 1.94738 2.79904 2.59179 1.96021 2.64460 2.67768 1.98967 2.60052 1.92421 1.92890 2.93273 2.98138 2.09771 2.88548 2.09153 2.08420 2.92749 2.09327 2.10715 2.87404 2.08882 2.09592 2.94293 2.09224 2.09649 2.68284 2.68085 2.66987 2.07389 2.67184 2.07371 2.86827 2.67349 2.07142 2.67207 2.07159 2.07104 2.08485 2.08618 2.08286 2.00471 1.93175 1.93229 2.13873 1.99896 2.10059 2.23039 1.98859 2.05913 2.13262 2.06988 2.08032 1.94031 1.96932 1.87555 1.87784 1.93444 1.86557 2.00752 1.87629 1.88761 1.88419 1.95188 1.84832 1.92262 1.88676 1.97020 1.90668 1.90250 1.87365 1.95523 1.88671 1.89049 1.93639 1.92116 1.87119 2.20146 2.12616 1.95537 1.99319 1.91374 1.91256 1.91402 1.86933 1.85560 2.10702 2.10980 2.06593 2.17981 2.13550 1.96745 2.11552 2.12788 2.03915 2.11038 2.08328 2.08951 2.11100 2.08153 2.09065 2.12696 2.11859 2.03762 2.09715 2.09196 2.09407 2.09643 2.09226 2.09448 2.08549 2.09873 2.09897 1.90154 1.90863 1.97140 1.87079 1.90585 1.90297 3.11365 1.03145 -1.03838 -0.96574 -3.04795 1.16541 1.23954 -0.91630 -2.94678 -0.96397 -3.11981 1.13290 2.81005 -1.36161 0.69044 -0.01449 2.09703 -2.13411 0.17024 -2.97783 2.97694 -0.17114 0.00319 3.12376 3.03334 -0.12928 -0.03020 -3.14069 -3.05644 0.11626 3.12979 0.02578 0.01757 -3.08644 -0.67068 1.42828 -2.86635 -2.83510 -0.73614 1.25242 1.41414 -2.77009 -0.78153 -1.98623 1.17535 0.16048 -2.96113 2.23904 -0.88257 0.94616 -2.23330 -1.14845 1.95528 3.10823 -0.07124 -3.10545 -0.96663 1.05546 -1.03541 1.10341 3.12550 1.00704 -3.13733 -1.11524 -1.38841 1.72063 2.78445 -0.38970 0.71617 -2.45798 0.30181 -2.86998 2.45750 -0.71430 -1.81907 1.29232 3.10966 -0.03819 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0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00015 -0.00004 0.00016 -0.00014 0.00035 -0.00019 0.00041 0.00038 0.00038 0.00004 0.00001 0.00001 -0.00016 -0.00021 -0.00019 0.00020 0.00016 0.00018 -0.00016 -0.00012 -0.00003 -0.00059 -0.00056 -0.00047 -0.00002 -0.00049 0.00042 -0.00005 -0.00013 -0.00026 0.00019 0.00006 0.00022 0.00025 -0.00011 -0.00008 -0.00026 -0.00025 -0.00001 -0.00001 -0.00009 -0.00013 -0.00005 -0.00007 -0.00010 -0.00003 -0.00016 -0.00020 -0.00013 -0.00009 0.00004 -0.00011 0.00002 -0.00013 -0.00001 0.00069 0.00069 0.00073 0.00073 0.00065 0.00064 -0.00005 -0.00004 -0.00011 -0.00003 -0.00002 -0.00009 -0.00003 -0.00002 -0.00009 -0.00105 -0.00112 -0.00100 -0.00107 -0.00101 -0.00108 -0.00024 -0.00027 -0.00022 -0.00025 -0.00015 -0.00018 -0.00009 -0.00006 -0.00003 0.00001 0.00008 0.00007 0.00001 0.00000 0.00003 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00382 0.00355 0.00338 0.00429 0.00401 0.00385 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00006 -0.00005 -0.00009 -0.00008 0.00007 0.00007 -0.00001 0.00001 0.00004 -0.00002 0.00005 0.00009 0.00000 0.00011 0.00001 -0.00002 0.00002 -0.00012 0.00003 0.00002 -0.00004 -0.00004 0.00001 0.00000 0.00000 0.00004 0.00000 -0.00001 -0.00005 0.00000 0.00002 0.00000 0.00002 0.00004 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00007 0.00011 0.00000 0.00000 -0.00016 -0.00015 -0.00006 0.00004 0.00014 -0.00002 -0.00002 0.00006 0.00012 -0.00004 -0.00010 0.00009 -0.00007 0.00003 0.00002 -0.00016 0.00009 -0.00001 0.00007 -0.00008 0.00002 0.00005 -0.00005 0.00005 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 0.00000 0.00006 0.00009 -0.00011 0.00004 0.00008 -0.00011 -0.00007 0.00003 -0.00005 0.00009 0.00006 -0.00007 0.00002 -0.00001 0.00000 0.00007 -0.00007 0.00000 0.00006 -0.00001 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00009 -0.00014 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00020 0.00010 0.00017 -0.00015 0.00026 -0.00021 0.00050 0.00048 0.00052 0.00016 0.00014 0.00018 0.00007 -0.00003 0.00007 0.00041 0.00032 0.00042 -0.00023 -0.00019 -0.00010 -0.00066 -0.00063 -0.00054 0.00013 -0.00053 0.00057 -0.00009 -0.00021 -0.00019 0.00003 0.00006 0.00012 0.00026 -0.00013 0.00001 -0.00026 -0.00012 0.00007 0.00021 0.00008 0.00015 0.00008 0.00011 0.00017 0.00011 0.00007 0.00014 0.00007 0.00008 0.00005 0.00015 0.00013 0.00002 0.00000 0.00079 0.00064 0.00069 0.00055 0.00072 0.00058 0.00019 0.00024 0.00011 0.00019 0.00024 0.00011 0.00017 0.00021 0.00008 -0.00081 -0.00083 -0.00082 -0.00084 -0.00078 -0.00080 -0.00039 -0.00053 -0.00033 -0.00047 -0.00033 -0.00047 -0.00004 0.00000 -0.00002 0.00002 0.00003 0.00003 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00324 0.00300 0.00293 0.00389 0.00366 0.00358 -0.00003 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00001 2.37265 2.37139 2.41531 2.43229 2.80154 2.76341 1.94737 2.79906 2.59184 1.96018 2.64465 2.67777 1.98967 2.60063 1.92422 1.92888 2.93275 2.98127 2.09774 2.88549 2.09150 2.08416 2.92750 2.09327 2.10715 2.87408 2.08882 2.09591 2.94288 2.09224 2.09651 2.68284 2.68088 2.66991 2.07388 2.67186 2.07370 2.86825 2.67349 2.07142 2.67208 2.07158 2.07103 2.08478 2.08629 2.08286 2.00471 1.93158 1.93214 2.13868 1.99900 2.10073 2.23037 1.98857 2.05919 2.13274 2.06984 2.08022 1.94039 1.96925 1.87558 1.87786 1.93428 1.86566 2.00751 1.87636 1.88754 1.88421 1.95193 1.84827 1.92267 1.88674 1.97020 1.90668 1.90249 1.87364 1.95519 1.88671 1.89049 1.93644 1.92124 1.87109 2.20150 2.12624 1.95525 1.99312 1.91376 1.91252 1.91411 1.86939 1.85553 2.10703 2.10978 2.06592 2.17988 2.13542 1.96745 2.11558 2.12787 2.03909 2.11038 2.08329 2.08951 2.11099 2.08153 2.09065 2.12700 2.11868 2.03748 2.09716 2.09197 2.09405 2.09644 2.09228 2.09446 2.08548 2.09873 2.09897 1.90135 1.90872 1.97158 1.87064 1.90612 1.90276 3.11416 1.03193 -1.03786 -0.96558 -3.04781 1.16559 1.23961 -0.91633 -2.94672 -0.96355 -3.11949 1.13331 2.80983 -1.36180 0.69034 -0.01516 2.09640 -2.13464 0.17037 -2.97836 2.97751 -0.17123 0.00298 3.12357 3.03338 -0.12922 -0.03008 -3.14042 -3.05657 0.11627 3.12954 0.02567 0.01763 -3.08623 -0.67060 1.42843 -2.86626 -2.83500 -0.73597 1.25253 1.41421 -2.76995 -0.78146 -1.98616 1.17540 0.16063 -2.96100 2.23906 -0.88257 0.94695 -2.23266 -1.14775 1.95583 3.10894 -0.07066 -3.10525 -0.96639 1.05557 -1.03522 1.10364 3.12560 1.00721 -3.13712 -1.11516 -1.38922 1.71979 2.78363 -0.39054 0.71539 -2.45878 0.30142 -2.87051 2.45717 -0.71476 -1.81940 1.29185 3.10962 -0.03819 -0.00020 3.13518 -3.10964 0.03705 0.00013 -3.13637 -0.00014 3.13811 -3.13550 0.00275 0.00029 -3.13676 3.13676 -0.00029 -0.92757 1.11176 -3.04901 2.22113 -2.02273 0.09969 0.00056 3.13817 -3.13769 -0.00008 -0.00063 -3.13824 3.13641 -0.00119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000013 0.005931 0.001104 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.062477e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 18 18 19 19 20 21 21 22 22 23 24 24 24 13 16 17 20 11 14 34 9 20 35 13 16 36 17 45 46 10 13 25 17 26 27 12 28 29 15 30 31 16 32 33 18 19 21 37 22 38 24 23 39 23 40 41 42 43 44 1.2556 1.2549 1.2782 1.2872 1.4825 1.4623 1.0305 1.4812 1.3715 1.0373 1.3995 1.417 1.0529 1.3761 1.0182 1.0207 1.5519 1.5777 1.1101 1.5269 1.1068 1.1029 1.5492 1.1077 1.1151 1.5209 1.1054 1.1091 1.5573 1.1072 1.1094 1.4197 1.4186 1.4128 1.0975 1.4139 1.0974 1.5178 1.4148 1.0961 1.414 1.0962 1.0959 1.1033 1.104 1.1022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 14 9 9 20 13 13 16 17 17 45 6 6 6 10 10 13 9 9 9 17 17 26 5 5 5 12 12 28 11 11 11 15 15 30 1 1 7 5 5 5 16 16 32 12 12 18 2 2 7 3 3 8 15 15 21 15 15 22 4 4 6 18 18 23 19 19 23 21 21 22 20 20 20 42 42 43 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 14 34 34 20 35 35 16 36 36 45 46 46 10 13 25 13 25 25 17 26 27 26 27 27 12 28 29 28 29 29 15 30 31 30 31 31 7 9 9 16 32 33 32 33 33 18 19 19 7 14 14 8 10 10 21 37 37 22 38 38 6 24 24 23 39 39 23 40 40 22 41 41 42 43 44 43 44 44 114.8613 110.6809 110.7122 122.5404 114.5322 120.3548 127.7919 113.9377 117.9793 122.1901 118.5953 119.1935 111.1713 112.8339 107.4609 107.5925 110.8354 106.8891 115.0225 107.5034 108.1523 107.9563 111.8347 105.9007 110.158 108.1034 112.8839 109.2447 109.0055 107.3524 112.0262 108.1008 108.3173 110.9469 110.0741 107.2113 126.1346 121.82 112.0342 114.2012 109.6489 109.5819 109.6654 107.1047 106.318 120.7231 120.8826 118.3688 124.8938 122.355 112.7264 121.2104 121.9186 116.8347 120.9158 119.3632 119.72 120.9511 119.263 119.7852 121.8656 121.3865 116.7468 120.1579 119.8607 119.9811 120.1167 119.8778 120.005 119.4896 120.2481 120.2618 108.9504 109.3563 112.9531 107.1881 109.1973 109.0321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 14 14 34 34 34 11 11 11 34 34 34 20 20 20 35 35 35 9 9 35 35 16 16 36 36 13 13 36 36 45 45 46 46 6 6 6 13 13 13 25 25 25 6 6 10 10 25 25 9 9 26 26 27 27 5 5 5 28 28 28 29 29 29 11 11 30 30 31 31 5 5 32 32 33 33 12 12 19 19 12 12 18 18 15 15 37 37 15 15 38 38 4 4 4 6 6 6 18 18 39 39 19 19 40 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 11 11 11 11 11 11 14 14 14 14 14 14 9 9 9 9 9 9 20 20 20 20 13 13 13 13 16 16 16 16 17 17 17 17 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 24 24 23 23 23 23 23 23 23 12 28 29 12 28 29 16 32 33 16 32 33 10 13 25 10 13 25 4 24 4 24 1 9 1 9 2 14 2 14 3 10 3 10 17 26 27 17 26 27 17 26 27 1 7 1 7 1 7 3 8 3 8 3 8 15 30 31 15 30 31 15 30 31 18 19 18 19 18 19 2 7 2 7 2 7 21 37 21 37 22 38 22 38 23 39 23 39 23 40 23 40 42 43 44 42 43 44 22 41 22 41 21 41 21 178.3992 59.0977 -59.4946 -55.333 -174.6346 66.7732 71.0205 -52.5002 -168.8383 -55.2312 -178.7519 64.9101 161.0042 -78.0146 39.5594 -0.8304 120.1508 -122.2753 9.7542 -170.6173 170.5659 -9.8056 0.1829 178.9781 173.7977 -7.407 -1.7303 -179.948 -175.1209 6.6613 179.324 1.4774 1.0066 -176.8401 -38.4271 81.8345 -164.2296 -162.4394 -42.1777 71.7582 81.024 -158.7143 -44.7784 -113.8027 67.3424 9.1947 -169.6603 128.2874 -50.5675 54.2111 -127.9587 -65.8012 112.0291 178.0882 -4.0816 -177.9289 -55.3837 60.4733 -59.3246 63.2206 179.0777 57.6992 -179.7556 -63.8986 -79.5499 98.5846 159.5373 -22.3282 41.0334 -140.8321 17.2925 -164.438 140.8043 -40.9261 -104.2251 74.0445 178.1703 -2.1883 -0.0102 179.6312 -178.1709 2.1211 0.0066 -179.7014 -0.0099 179.7988 -179.6501 0.1587 0.0171 -179.7228 179.7236 -0.0163 -53.3311 63.5271 -174.8631 127.0385 -116.1033 5.5065 0.0336 179.8036 -179.7749 -0.0049 -0.0371 -179.8071 179.7024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.1955999999998 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7.037559 2.461421 4.599260 5.986327 3.855653 4.899083 7.014836 8.484305 4.681822 5.883632 8.859459 5.674349 4.836963 9.221520 9.150841 1.517822 9.830414 9.764595 10.092374 0.000000 3.199308 4.821479 3.654457 2.646267 6.219156 2.100680 2.634816 3.831452 1.110060 2.205955 6.857249 8.369311 2.176901 4.794970 9.252188 4.001285 3.043760 9.530608 10.046145 2.661388 10.532590 11.003185 11.232250 4.076835 0.000000 2.347105 5.234264 2.796559 4.897527 7.543842 2.909126 3.943361 3.127805 2.160256 1.106791 7.778121 9.193591 2.569151 6.395588 9.774967 5.045946 2.144417 9.600529 10.728259 4.251517 10.392445 11.445432 11.292251 5.280627 3.070519 0.000000 2.887212 5.503442 3.357495 4.927500 7.695343 3.420446 4.036243 2.567723 2.165967 1.102911 8.246397 9.676210 2.828695 6.425646 10.485869 5.195626 2.191035 10.475516 11.463325 4.584507 11.423573 12.338544 12.323503 5.814346 2.424230 1.763596 0.000000 6.139580 3.992933 9.036910 5.137186 2.108388 6.413428 4.444330 10.268039 6.616953 7.973873 1.107710 2.181314 5.613791 2.719330 2.783959 3.567476 9.059219 3.685236 3.294711 5.802115 4.733615 4.436631 5.051086 6.383214 6.817935 7.898758 8.418359 0.000000 5.097631 2.768613 8.688755 5.538522 2.174099 6.258420 3.995110 9.781177 6.208970 7.352135 1.115056 2.183652 4.917726 2.799497 2.770251 2.892636 8.588505 3.026777 3.879736 6.028463 4.232484 4.881371 5.030648 6.825400 6.585746 7.083932 7.721114 1.790849 0.000000 7.854214 5.126911 11.337191 7.327824 2.675067 8.714804 6.287123 12.344218 8.682542 9.991854 2.164657 1.105355 7.499249 4.052677 2.176434 5.073526 11.214950 3.448561 2.685999 8.149065 4.625959 4.088937 4.885842 8.826095 8.771947 9.902391 10.257227 2.510899 3.085274 0.000000 7.075216 4.246270 11.067814 7.615422 2.720747 8.606097 5.979810 11.946413 8.379266 9.507699 2.170255 1.109112 6.997332 4.103218 2.168211 4.624848 10.843284 2.749011 3.383733 8.315118 4.126781 4.576154 4.877129 9.155442 8.593884 9.271915 9.696492 3.086224 2.520879 1.782541 0.000000 4.857208 3.269818 7.449170 3.121134 2.110194 4.756194 2.621696 8.386147 4.760448 6.238604 2.688853 4.119409 3.988290 1.107166 5.123319 2.193537 7.306681 5.875691 5.728096 4.097610 7.006016 6.883377 7.456052 5.045236 4.682650 6.445122 6.572795 2.455313 3.062401 4.273605 4.646799 0.000000 4.903678 3.054451 8.033377 3.982157 2.111051 5.509032 2.824991 8.497179 5.044851 6.399300 3.420422 4.589905 4.152860 1.109415 5.909329 2.161575 7.613732 6.655923 6.694116 5.078053 7.947908 7.981025 8.542118 6.280350 4.725974 6.700319 6.432877 3.663218 3.843966 4.628731 4.766097 1.773936 0.000000 5.522951 2.670795 9.495454 5.868520 1.030507 7.008788 4.094438 10.091262 6.558106 7.746019 2.082963 2.667408 5.245083 2.065467 4.102628 2.731722 9.109622 4.742013 5.161537 6.740698 6.136267 6.467757 6.885825 7.832762 6.562388 7.720466 7.798722 2.976257 2.530243 2.925914 2.462103 2.976875 2.449686 0.000000 3.968165 5.998874 1.878882 3.249404 7.409297 1.037296 3.997944 3.744388 2.132081 2.523182 7.498069 9.016675 3.279368 6.158731 9.476485 5.302940 2.424426 9.544539 10.108791 2.096413 10.223567 10.754093 10.810955 2.626332 2.849349 2.798793 3.579195 7.219548 7.006277 9.574459 9.420701 5.724030 6.531935 7.937391 0.000000 3.237971 3.277479 5.298296 1.720636 3.978192 2.726074 1.052887 6.067059 2.474464 3.982580 4.553210 6.078167 2.064647 2.566657 6.978828 2.125143 5.029156 7.407166 7.720504 2.470753 8.460777 8.737927 9.078522 3.868182 2.383273 4.353081 4.338109 4.458047 4.425684 6.437243 6.415493 2.324453 2.783009 4.499759 3.751555 0.000000 7.035102 4.810855 10.849059 8.252817 4.473774 8.674020 6.565917 11.984883 8.616423 9.529207 3.309215 2.757583 7.226273 5.473848 2.178970 5.426122 10.783511 1.097455 3.433320 8.588869 2.176668 3.918050 3.442798 9.244617 9.137955 9.026539 9.880772 3.944757 2.792388 3.787208 2.581839 5.823096 6.414284 4.394308 9.272465 7.135488 0.000000 9.264065 6.884081 12.129211 8.192966 4.646734 9.548515 7.705790 13.496637 9.866551 11.204584 3.607826 2.758040 8.850744 5.750073 2.176860 6.717146 12.254247 3.432727 1.097361 8.831187 3.917225 2.178233 3.442907 9.117045 10.071779 11.057650 11.669865 3.270180 4.275001 2.450469 3.686546 5.553159 6.482911 5.166567 10.280776 7.702544 4.340838 0.000000 8.785319 7.022388 12.027639 9.823453 6.702381 10.050874 8.486876 13.450239 10.253325 11.083442 5.333183 4.732231 9.008318 7.613651 3.453730 7.546668 12.173259 2.177106 3.916008 9.947306 1.096149 3.438259 2.180127 10.293669 10.912334 10.464291 11.592350 5.583466 4.826100 5.583363 4.842258 7.724895 8.633951 6.794872 10.474512 8.972228 2.502678 5.013356 0.000000 10.659243 8.581174 13.198514 9.776473 6.821839 10.818767 9.400723 14.818044 11.328648 12.557947 5.526299 4.734505 10.361601 7.817786 3.454058 8.526367 13.498127 3.916831 2.178302 10.160827 3.438620 1.096237 2.179779 10.182366 11.709663 12.264583 13.155572 5.131440 5.814867 4.779479 5.513561 7.526344 8.688026 7.321089 11.381072 9.433234 5.014263 2.505084 4.346827 0.000000 10.461271 8.645313 13.156847 10.508303 7.638893 11.050016 9.739258 14.802813 11.505915 12.510289 6.194154 5.469420 10.436431 8.586711 3.948937 8.875085 13.467072 3.444694 3.444816 10.670482 2.182823 2.182292 1.095945 10.733867 12.087902 12.007025 13.128005 6.056343 6.034931 5.962211 5.953230 8.438974 9.587968 7.968390 11.474319 9.986649 4.348404 4.349223 2.514591 2.514505 0.000000 6.525560 7.407410 4.695409 2.722362 7.529875 3.216410 5.240537 6.330070 4.478427 5.528675 7.621526 9.072327 5.425682 6.344935 9.513203 6.318250 5.336614 9.995920 9.719143 2.146759 10.632990 10.373230 10.815295 1.103257 4.451495 6.065051 6.357770 6.934070 7.564048 9.298641 9.780313 5.452893 6.597758 8.356993 3.409174 4.373197 10.068783 9.572407 11.162484 10.719591 11.468483 0.000000 5.998902 6.585104 5.050901 2.791992 6.664453 3.156316 4.756360 6.957586 4.512428 5.645790 6.454178 7.851593 5.029938 5.677126 8.096597 5.613511 5.738740 8.479092 8.280831 2.152499 9.007180 8.820920 9.172698 1.103961 4.810523 5.884761 6.572291 5.717260 6.294477 8.186519 8.604726 4.751092 6.211230 7.526739 3.387572 4.064176 8.603502 8.250844 9.504017 9.188796 9.780464 1.776441 0.000000 5.874281 7.227500 3.542854 3.363480 7.884675 2.575703 5.199347 5.598067 4.042124 4.771196 7.783500 9.248697 5.004952 6.738930 9.533361 6.338903 4.449194 9.762654 9.852789 2.196237 10.284144 10.370491 10.580279 1.102203 4.434992 5.062128 5.776968 7.192813 7.470021 9.673896 9.887640 5.967779 7.178476 8.635324 2.285040 4.609023 9.746270 9.904911 10.651504 10.800234 11.154386 1.797701 1.796432 0.000000 5.137704 7.795222 3.237696 6.320355 9.854981 4.674696 6.144446 1.018248 3.895988 2.655663 10.417266 11.885851 5.009486 8.512973 12.668729 7.402178 2.103224 12.671219 13.574820 5.779885 13.559135 14.409837 14.405622 6.682325 3.919982 3.329970 2.303823 10.485212 9.921762 12.427949 11.959625 8.531023 8.432115 10.014637 4.449244 6.215194 12.112049 13.743787 13.708577 15.174491 15.164902 7.012590 7.637498 6.406852 0.000000 6.127897 8.830161 2.534728 6.593098 10.729807 4.768736 6.977547 1.020728 4.525101 3.408932 11.144814 12.656986 5.877341 9.363352 13.308299 8.329963 2.068872 13.306275 14.095350 5.795016 14.074303 14.824940 14.817712 6.316082 4.667247 3.988214 3.587418 11.059981 10.638277 13.202514 12.855711 9.191323 9.380540 11.024899 4.224912 6.886603 12.841717 14.260756 14.216798 15.515331 15.500680 6.574838 7.323668 5.808749 1.758586 0.000000 0.4250810 0.0751538 0.0727861 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= 259 261 263 263 263 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 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= 17766 NPrTT= 90670 LenC2= 13561 LenP2D= 41089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.13D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 258 260 260 260 261 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1140.82975569595 -1140.60026481172 0.229490884228 -1141.23761603558 -0.637351223855 -1141.33512357315 -0.097507537570 -1141.38716368147 -0.052040108324 -1141.39962528553 -0.012461604061 -1141.40097657760 -0.001351292064 -1141.40105960068 -0.000083023087 -1141.40106487172 -0.000005271037 -1141.40104393952 0.000020932197 -1141.40104632190 -0.000002382380 -1141.40104523195 0.000001089954 -1141.40104708420 -0.000001852249 -1141.40104712821 -0.000000044008 -1141.40104713192 -0.000000003714 -1141.40104713199 -0.000000000069 -1141.40104713207 -0.000000000080 -1141.40104713 17 1.136918616156e+03 -6.549481723700e+03 2.329461004182e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264018 IEndB= 264018 NGot= 402653184 MDV= 402486747 LenX= 402486747 LenY= 402405650 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.16989194e+00 3.96714129e-01 2.20443920e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015756373 -0.044278106 -0.056541413 -0.033370866 -0.023938715 -0.061345998 0.008043190 -0.043138396 0.054573784 -0.031436849 0.063001410 0.003556290 0.007416932 -0.011030545 0.006834036 0.002404773 0.001695091 0.006784961 -0.000524268 0.004867838 0.008792054 -0.005020824 -0.000532771 -0.000018121 -0.002265873 0.006669576 0.003374884 -0.005934637 -0.008126227 -0.014238066 0.002470536 0.010254557 -0.000707005 -0.002351103 0.006827442 -0.000261754 0.010506966 0.048574300 0.050686342 -0.008956657 0.015641339 0.008985429 0.000218846 0.010006930 -0.005023448 0.040707875 0.016938037 0.053682074 0.005752105 0.036847147 -0.048188698 0.002187824 -0.000943443 -0.003274035 0.000105424 0.002154499 0.003134105 0.025628575 -0.056687140 -0.021907612 0.000164884 -0.008932680 -0.006615170 -0.004565081 -0.000671049 0.010092417 -0.005073431 -0.008181156 0.002486964 0.003341227 -0.004457408 0.019593300 -0.003906124 -0.010786685 0.001793620 0.001860766 0.007239928 0.006058067 0.001943919 0.000643872 0.005011444 -0.000696286 0.002298873 -0.002684430 -0.000711313 0.000158191 -0.000743707 0.003918046 -0.003005536 0.001224334 0.003336334 -0.001912609 -0.000619737 -0.000940208 0.000386546 -0.005520151 0.001845014 -0.005575283 -0.000865939 -0.001277619 0.000953741 -0.001814151 0.000979224 0.004497451 0.002262881 0.002038292 -0.006070030 -0.006328796 0.002297681 0.001063906 -0.005013548 0.000265470 0.005245076 0.002697514 -0.000432575 -0.004130983 -0.003010132 -0.002706129 -0.000380856 0.004567970 -0.003129121 -0.004698313 0.001500357 -0.000666194 0.001345603 -0.002953864 -0.001544978 -0.002831632 -0.002791594 0.002937624 -0.000934943 -0.002540757 -0.005948239 0.007774922 -0.010966104 0.006843224 -0.003841768 0.006281407 0.063001410 0.017429588 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1141.42399640300 -1141.42401059645 -0.000014193449 -1141.42401031463 0.000000281822 -1141.42401068343 -0.000000368799 -1141.42401071187 -0.000000028440 -1141.42401071552 -0.000000003658 -1141.42401071582 -0.000000000296 -1141.42401071587 -0.000000000048 -1141.42401072 8 1.135972987615e+03 -6.538323180496e+03 2.324431737767e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264018 IEndB= 264018 NGot= 402653184 MDV= 402486747 LenX= 402486747 LenY= 402405650 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 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 -18.766965 -18.760351 -18.754958 -18.749676 -14.055740 -14.043396 -14.036522 -13.977987 -10.040359 -10.022422 -10.022296 -10.008664 -9.980559 -9.938707 -9.931282 -9.913170 -9.910936 -9.905758 -9.897936 -9.897485 -9.896834 -9.895244 -9.894245 -9.889964 -0.979780 -0.976534 -0.964115 -0.953186 -0.866189 -0.860171 -0.850432 -0.821077 -0.767791 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Nov 8 22:36:25 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.150833 -0.155784 -0.250078 -0.291462 -0.262124 -0.390239 -0.456036 -0.621939 -0.204132 -0.601576 -0.378306 -0.579641 0.248343 -0.571139 0.502224 0.213802 0.248274 -0.409617 -0.435352 0.290250 -0.234526 -0.228774 -0.249771 -0.799414 0.278272 0.281388 0.237205 0.219120 0.233344 0.225701 0.206784 0.244176 0.260732 0.268486 0.351858 0.378675 0.245088 0.241602 0.227164 0.225999 0.230016 0.256948 0.248491 0.252736 0.317907 0.336157 0.00000 -14.04340 -14.03652 -13.97799 -10.04036 -10.02242 -10.02230 -10.00866 -9.98056 -9.93871 -9.93128 -9.91317 -9.91094 -9.90576 -9.89794 -9.89748 -9.89683 -9.89524 -9.89424 -9.88996 -0.97978 -0.97653 -0.96411 -0.95319 -0.86619 -0.86017 -0.85043 -0.82108 -0.76779 -0.74265 -0.70314 -0.68627 -0.66904 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0.00204 0.00011 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13255 0.85913 0.98022 0.85472 1.30057 1.02927 1.03852 0.42095 0.33762 0.23788 1.13255 0.85913 0.97945 0.85493 1.24656 1.06081 1.06169 0.38758 0.36118 0.25109 1.13250 0.85924 0.96813 0.86601 1.30495 1.03943 1.04022 0.47120 0.32483 0.29444 1.13246 0.85929 0.96030 0.88145 1.06119 1.03564 1.29841 0.36863 0.27772 0.46853 1.15935 0.83102 0.83602 0.73857 0.92815 1.05305 1.06625 0.13103 0.27606 0.24504 1.15920 0.83107 0.82934 0.71873 1.10392 1.04748 0.95146 0.39545 0.24049 0.10959 1.15922 0.83096 0.82926 0.75809 0.98470 1.07500 1.05004 0.10950 0.37380 0.24872 1.15914 0.83128 0.82892 0.72738 0.97654 1.09269 1.06931 0.19410 0.38863 0.34038 1.17435 0.81404 0.72723 0.63623 0.87712 0.90943 0.80646 0.08542 0.16169 0.03010 1.17419 0.81419 0.72254 0.66710 0.86794 0.93874 0.89646 0.10873 0.23725 0.15223 1.17436 0.81423 0.73356 0.62473 0.85676 0.82809 0.93508 0.05246 0.11078 0.23497 1.17425 0.81416 0.72157 0.69669 0.86206 0.88994 0.92790 0.09728 0.16063 0.23069 1.17458 0.81407 0.79230 0.24796 0.87308 0.75652 0.83496 0.06927 0.12473 0.05287 1.17428 0.81415 0.72760 0.68100 0.81221 0.92689 0.91509 0.09587 0.22428 0.18330 1.17443 0.81399 0.75719 0.39396 0.79523 0.88594 0.89035 0.11234 -0.14287 -0.17559 1.17464 0.81406 0.79742 0.27096 0.83058 0.76443 0.85515 0.09547 0.13162 0.05915 1.17461 0.81406 0.79236 0.24980 0.88384 0.77401 0.79808 0.07766 0.08750 0.07940 1.17440 0.81405 0.75184 0.55303 0.80381 0.89697 0.91001 0.23181 0.04951 0.21285 1.17440 0.81405 0.75219 0.55235 0.80186 0.91105 0.89592 0.20116 0.17891 0.14502 1.17459 0.81421 0.79747 0.22872 0.75766 0.82062 0.88699 0.11623 0.05135 0.05324 1.17442 0.81415 0.75551 0.52089 0.79303 0.91047 0.89886 0.17386 0.12079 0.06910 1.17442 0.81415 0.75560 0.51739 0.79892 0.89455 0.90862 0.21457 -0.00438 0.15148 1.17442 0.81418 0.75449 0.53225 0.80305 0.91106 0.88891 0.21325 0.12822 0.02524 1.17418 0.81434 0.72636 0.71685 0.93928 0.91808 0.88617 0.22351 0.19375 0.17021 0.50946 0.20500 0.49837 0.20189 0.51139 0.25918 0.51580 0.26756 0.51305 0.26096 0.51181 0.26220 0.51192 0.28561 0.50938 0.24536 0.50895 0.23132 0.50225 0.22597 0.46545 0.16710 0.45767 0.16449 0.51568 0.24639 0.51634 0.25048 0.51638 0.26039 0.51649 0.26164 0.51622 0.25834 0.50300 0.24292 0.50324 0.24255 0.50868 0.25593 0.49081 0.18033 0.48555 0.16970 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 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.191436 -0.194956 -0.300944 -0.343626 -0.264549 -0.386732 -0.419285 -0.608373 -0.222062 -0.579376 -0.365011 -0.575167 0.259635 -0.554689 0.495039 0.206519 0.268682 -0.398273 -0.426924 0.298913 -0.231063 -0.225321 -0.245071 -0.762734 0.285544 0.299741 0.229430 0.216644 0.225993 0.225983 0.202466 0.245267 0.259726 0.271778 0.367447 0.377835 0.237935 0.233176 0.223234 0.221874 0.225440 0.254076 0.254208 0.235388 0.328862 0.344757 0.00000 2.82923154e+00 3.28354539e-01 4.61383516e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.1912 0.8346 1.1727 7.3338 -95.7193 -142.3486 -144.0459 13.3336 -17.5151 -7.1281 31.6520 -14.9773 -16.6747 13.3336 -17.5151 -7.1281 474.1718 -29.8271 97.9942 -29.4784 36.6731 -103.4998 26.8360 -16.4309 -3.6644 -19.8204 -13375.3916 -1617.3528 -1899.1810 154.2420 -619.9013 -254.8472 143.1128 627.3302 151.6808 -2927.2336 -2507.1382 -577.1862 -73.9561 214.1890 -114.0884 0 -1141.4240107 9.649E-9 1.809E-5 23.5324822,-11.135283,-12.3971991,9.9132057,-13.0220592,-5.2995579 C01 [X(C16H22N4O4)] 2.8292315 0.3283545 0.4613835 @ -0.000000720 0.000016358 0.000032869 0.000000780 0.000014042 0.000028166 0.000011123 0.000017193 -0.000052368 -0.000003620 -0.000034131 -0.000009009 -0.000009121 0.000020726 0.000009782 -0.000020214 -0.000013237 0.000036891 0.000015546 0.000005942 0.000032271 0.000011440 0.000019743 -0.000016227 -0.000036695 0.000006993 0.000002484 0.000013429 0.000004615 -0.000010706 -0.000012623 -0.000006872 -0.000007158 -0.000007656 -0.000005044 0.000003269 0.000030901 -0.000036123 -0.000047024 0.000028705 -0.000016542 -0.000009384 0.000004155 -0.000009554 -0.000003413 -0.000022733 -0.000002337 -0.000033659 -0.000022368 -0.000045538 0.000075585 0.000001024 0.000016320 -0.000011574 0.000005318 0.000007746 0.000008980 0.000011432 0.000073247 0.000003103 -0.000005091 -0.000009969 0.000001787 -0.000002401 -0.000002293 0.000004315 -0.000004958 -0.000007871 -0.000004186 0.000056832 -0.000017484 -0.000045675 0.000012337 0.000005351 -0.000002819 0.000003307 0.000010497 -0.000006150 -0.000009659 -0.000005561 0.000008343 0.000000602 0.000000707 -0.000001145 0.000000569 -0.000000484 0.000001917 -0.000003301 0.000006676 -0.000010355 0.000005879 0.000009393 0.000005598 0.000002977 0.000008495 0.000004515 -0.000000344 0.000004851 0.000010226 0.000000289 -0.000008075 0.000001032 -0.000006065 -0.000008475 -0.000008690 0.000003368 -0.000002299 0.000007009 -0.000000203 0.000001474 0.000001441 -0.000000454 -0.000003063 -0.000001604 -0.000000832 0.000000763 -0.000002228 -0.000000851 -0.000003837 -0.000001363 0.000000070 0.000000575 -0.000002743 -0.000027456 0.000006961 -0.000007606 -0.000017264 -0.000011842 0.000022446 -0.000017137 -0.000010386 0.000005670 0.000014590 0.000002806 -0.000005191 -0.000002908 -0.000000458 -0.000007421 312.1955999999998 AuxInfo=1/0/N:24,23,21,22,18,19,12,11,10,14,20,15,9,17,16,13,8,5,6,7,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1/rA:46O1O1O1O1NNNNCCCCC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s9;s5;s11;s1s7s9;s5;s12;s2s7s14;s3s8s10;s15;s15;s4s6;s18;s19;s21s22;s20;s9;s10;s10;s11;s11;s12;s12;s14;s14;s5;s6;s7;s18;s19;s21;s22;s23;s24;s24;s24;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000197538 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C16H22N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.1955999999998 0 1 AuxInfo=1/0/N:24,23,21,22,18,19,12,11,10,14,20,15,9,17,16,13,8,5,6,7,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1/rA:46O1O1O1O1NNNNCCCCC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s9;s5;s11;s1s7s9;s5;s12;s2s7s14;s3s8s10;s15;s15;s4s6;s18;s19;s21s22;s20;s9;s10;s10;s11;s11;s12;s12;s14;s14;s5;s6;s7;s18;s19;s21;s22;s23;s24;s24;s24;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14577.inp" -scrdir="/scratch/" chk=000197538-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000197538 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000140 0.000041 0.089647 0.025504 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.824269e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1936.4944200643 284 664 284 89 89 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 0 312.1955999999998 AuxInfo=1/0/N:24,23,21,22,18,19,12,11,10,14,20,15,9,17,16,13,8,5,6,7,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1/rA:46O1O1O1O1NNNNCCCCC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s9;s5;s11;s1s7s9;s5;s12;s2s7s14;s3s8s10;s15;s15;s4s6;s18;s19;s21s22;s20;s9;s10;s10;s11;s11;s12;s12;s14;s14;s5;s6;s7;s18;s19;s21;s22;s23;s24;s24;s24;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.939957 0.000000 4.818877 7.347769 0.000000 4.516550 4.925773 4.867439 0.000000 5.493435 2.863986 9.066567 5.156928 0.000000 3.478314 5.197296 2.714728 2.324179 6.473675 0.000000 2.367976 2.370027 5.436641 2.708858 3.762763 3.057939 0.000000 5.173477 7.871732 2.313091 5.963238 9.839747 4.144300 6.082335 0.000000 2.480817 4.524294 3.089485 2.858920 6.215150 1.481189 2.470669 3.670882 0.000000 2.747370 5.439025 2.455405 4.353548 7.521676 2.502560 3.776392 2.474341 1.551934 0.000000 5.797504 3.297114 9.237014 5.560454 1.482477 6.669633 4.308816 10.292193 6.643204 7.913216 0.000000 7.124551 4.434080 10.749069 7.080001 2.486059 8.207705 5.793901 11.790464 8.157754 9.384375 1.549160 0.000000 1.255585 2.993587 4.421416 3.285417 5.031093 2.548857 1.399462 4.950569 1.577680 2.525398 5.441529 6.892397 0.000000 4.521881 2.468167 7.775412 3.818001 1.462294 5.178501 2.477521 8.486833 4.876526 6.245479 2.481700 3.828248 3.838748 0.000000 7.834697 5.397146 11.230794 7.827374 3.842541 8.776979 6.699474 12.485069 8.903139 10.077452 2.545616 1.520875 7.675049 5.023609 0.000000 3.010031 1.254912 6.782204 3.756795 2.535882 4.393707 1.416968 7.407670 3.852900 5.038907 3.162947 4.549490 2.529156 1.557334 5.571040 0.000000 4.218040 6.882739 1.278176 4.914258 8.794142 2.880223 5.045232 1.376136 2.597046 1.526930 9.128097 10.632900 3.911190 7.472193 11.251573 6.386089 0.000000 7.691307 5.463651 11.208918 8.350035 4.635080 8.943370 6.974590 12.482908 9.037874 10.051933 3.302862 2.556327 7.740059 5.694625 1.419696 5.878298 11.237760 0.000000 8.920328 6.593777 11.923885 8.317866 4.730615 9.431327 7.602273 13.322109 9.730180 10.980312 3.475010 2.557442 8.636542 5.846471 1.418647 6.585601 12.055508 2.437628 0.000000 4.396601 5.414322 3.800552 1.287159 6.050822 1.371517 3.195348 5.253889 2.502082 3.784249 6.243186 7.776595 3.281503 4.765043 8.351756 4.395412 4.090444 8.707145 8.843174 0.000000 8.648415 6.680471 11.869484 9.261445 5.962580 9.724191 8.061097 13.299812 9.956786 10.915261 4.559713 3.858472 8.732277 6.946162 2.464284 7.077632 12.013271 1.412832 2.819875 9.489683 0.000000 9.760855 7.635511 12.549030 9.233192 6.038373 10.176511 8.612064 14.092958 10.591406 11.778458 4.687236 3.860283 9.538556 7.072483 2.464710 7.677482 12.783935 2.820615 1.413877 9.615658 2.443444 0.000000 9.641135 7.677541 12.525716 9.675935 6.566750 10.316602 8.822491 14.085376 10.699734 11.751343 5.136556 4.373494 9.585772 7.558634 2.852996 7.898006 12.766895 2.450706 2.450450 9.922475 1.414752 1.413997 0.000000 5.698178 6.673270 4.161828 2.448579 7.037559 2.461421 4.599259 5.986327 3.855653 4.899083 7.014835 8.484305 4.681822 5.883631 8.859459 5.674349 4.836963 9.221521 9.150841 1.517822 9.830413 9.764595 10.092374 0.000000 3.199308 4.821479 3.654457 2.646267 6.219156 2.100680 2.634816 3.831452 1.110060 2.205955 6.857249 8.369311 2.176901 4.794971 9.252189 4.001285 3.043759 9.530609 10.046146 2.661387 10.532590 11.003185 11.232251 4.076835 0.000000 2.347104 5.234263 2.796559 4.897526 7.543841 2.909125 3.943360 3.127805 2.160256 1.106791 7.778120 9.193590 2.569150 6.395587 9.774967 5.045946 2.144417 9.600529 10.728258 4.251516 10.392444 11.445432 11.292251 5.280626 3.070519 0.000000 2.887212 5.503441 3.357495 4.927500 7.695343 3.420446 4.036243 2.567723 2.165967 1.102911 8.246397 9.676209 2.828695 6.425646 10.485869 5.195626 2.191035 10.475516 11.463325 4.584507 11.423572 12.338544 12.323503 5.814346 2.424230 1.763595 0.000000 6.139581 3.992933 9.036910 5.137185 2.108389 6.413428 4.444330 10.268040 6.616953 7.973873 1.107710 2.181313 5.613791 2.719330 2.783959 3.567476 9.059219 3.685236 3.294711 5.802116 4.733615 4.436631 5.051086 6.383214 6.817936 7.898757 8.418359 0.000000 5.097631 2.768613 8.688756 5.538521 2.174099 6.258420 3.995111 9.781177 6.208971 7.352134 1.115056 2.183651 4.917726 2.799497 2.770252 2.892636 8.588505 3.026778 3.879736 6.028463 4.232484 4.881371 5.030649 6.825400 6.585746 7.083931 7.721114 1.790849 0.000000 7.854214 5.126911 11.337192 7.327824 2.675067 8.714804 6.287123 12.344218 8.682542 9.991854 2.164657 1.105355 7.499250 4.052677 2.176435 5.073525 11.214950 3.448562 2.685999 8.149066 4.625959 4.088937 4.885842 8.826094 8.771948 9.902390 10.257226 2.510898 3.085274 0.000000 7.075216 4.246270 11.067815 7.615422 2.720747 8.606097 5.979811 11.946413 8.379266 9.507699 2.170255 1.109112 6.997333 4.103218 2.168211 4.624848 10.843284 2.749011 3.383733 8.315118 4.126780 4.576154 4.877129 9.155441 8.593885 9.271914 9.696491 3.086224 2.520879 1.782542 0.000000 4.857207 3.269817 7.449170 3.121134 2.110194 4.756195 2.621695 8.386146 4.760447 6.238604 2.688853 4.119409 3.988290 1.107166 5.123319 2.193536 7.306680 5.875691 5.728096 4.097610 7.006015 6.883377 7.456052 5.045236 4.682650 6.445121 6.572794 2.455313 3.062401 4.273605 4.646800 0.000000 4.903679 3.054451 8.033378 3.982157 2.111051 5.509033 2.824991 8.497179 5.044851 6.399300 3.420423 4.589905 4.152860 1.109415 5.909330 2.161574 7.613732 6.655924 6.694117 5.078053 7.947908 7.981026 8.542119 6.280349 4.725975 6.700319 6.432876 3.663218 3.843966 4.628731 4.766097 1.773936 0.000000 5.522951 2.670795 9.495454 5.868519 1.030507 7.008788 4.094438 10.091261 6.558106 7.746018 2.082964 2.667409 5.245083 2.065467 4.102628 2.731721 9.109621 4.742013 5.161538 6.740697 6.136267 6.467757 6.885825 7.832761 6.562388 7.720464 7.798721 2.976257 2.530243 2.925914 2.462104 2.976875 2.449686 0.000000 3.968165 5.998874 1.878883 3.249403 7.409297 1.037296 3.997944 3.744388 2.132081 2.523182 7.498069 9.016675 3.279368 6.158731 9.476486 5.302941 2.424425 9.544539 10.108791 2.096412 10.223567 10.754093 10.810955 2.626332 2.849348 2.798793 3.579195 7.219549 7.006277 9.574459 9.420701 5.724029 6.531935 7.937391 0.000000 3.237971 3.277480 5.298297 1.720635 3.978193 2.726074 1.052887 6.067059 2.474464 3.982580 4.553210 6.078167 2.064647 2.566657 6.978829 2.125144 5.029155 7.407167 7.720505 2.470752 8.460777 8.737927 9.078523 3.868181 2.383273 4.353080 4.338109 4.458048 4.425684 6.437243 6.415493 2.324453 2.783010 4.499759 3.751555 0.000000 7.035102 4.810854 10.849059 8.252816 4.473774 8.674020 6.565917 11.984883 8.616423 9.529206 3.309215 2.757583 7.226273 5.473847 2.178969 5.426121 10.783510 1.097455 3.433320 8.588869 2.176668 3.918050 3.442799 9.244617 9.137955 9.026538 9.880771 3.944758 2.792389 3.787208 2.581838 5.823095 6.414284 4.394307 9.272465 7.135488 0.000000 9.264065 6.884081 12.129212 8.192966 4.646734 9.548516 7.705790 13.496636 9.866551 11.204583 3.607825 2.758040 8.850744 5.750072 2.176860 6.717146 12.254246 3.432727 1.097361 8.831187 3.917224 2.178232 3.442906 9.117045 10.071779 11.057650 11.669865 3.270180 4.275000 2.450469 3.686545 5.553159 6.482911 5.166567 10.280776 7.702544 4.340837 0.000000 8.785320 7.022388 12.027640 9.823453 6.702382 10.050875 8.486877 13.450240 10.253326 11.083442 5.333184 4.732231 9.008319 7.613651 3.453730 7.546669 12.173258 2.177106 3.916008 9.947306 1.096150 3.438259 2.180128 10.293669 10.912334 10.464291 11.592350 5.583467 4.826100 5.583364 4.842258 7.724896 8.633951 6.794872 10.474513 8.972229 2.502679 5.013356 0.000000 10.659243 8.581174 13.198515 9.776473 6.821840 10.818768 9.400723 14.818044 11.328649 12.557946 5.526298 4.734504 10.361601 7.817785 3.454058 8.526366 13.498127 3.916831 2.178301 10.160828 3.438620 1.096236 2.179778 10.182366 11.709663 12.264582 13.155571 5.131440 5.814866 4.779479 5.513560 7.526344 8.688026 7.321089 11.381072 9.433234 5.014263 2.505083 4.346827 0.000000 10.461271 8.645313 13.156847 10.508302 7.638894 11.050016 9.739258 14.802813 11.505915 12.510289 6.194153 5.469419 10.436431 8.586711 3.948937 8.875085 13.467071 3.444693 3.444815 10.670482 2.182824 2.182292 1.095945 10.733866 12.087902 12.007024 13.128004 6.056343 6.034931 5.962211 5.953230 8.438974 9.587969 7.968390 11.474319 9.986649 4.348405 4.349223 2.514591 2.514505 0.000000 6.525560 7.407409 4.695409 2.722362 7.529875 3.216410 5.240537 6.330070 4.478426 5.528675 7.621526 9.072327 5.425682 6.344935 9.513204 6.318251 5.336613 9.995921 9.719144 2.146759 10.632990 10.373230 10.815296 1.103257 4.451495 6.065051 6.357770 6.934070 7.564048 9.298641 9.780313 5.452893 6.597758 8.356993 3.409173 4.373196 10.068783 9.572407 11.162485 10.719592 11.468483 0.000000 5.998901 6.585104 5.050901 2.791992 6.664453 3.156316 4.756360 6.957587 4.512428 5.645790 6.454177 7.851592 5.029938 5.677125 8.096597 5.613511 5.738740 8.479092 8.280831 2.152499 9.007179 8.820919 9.172698 1.103961 4.810522 5.884761 6.572290 5.717260 6.294476 8.186518 8.604726 4.751092 6.211230 7.526738 3.387572 4.064175 8.603502 8.250844 9.504017 9.188796 9.780463 1.776441 0.000000 5.874281 7.227499 3.542854 3.363479 7.884675 2.575702 5.199347 5.598067 4.042124 4.771196 7.783500 9.248696 5.004952 6.738929 9.533361 6.338903 4.449194 9.762654 9.852789 2.196237 10.284143 10.370490 10.580278 1.102203 4.434992 5.062128 5.776968 7.192812 7.470021 9.673896 9.887640 5.967778 7.178475 8.635323 2.285039 4.609022 9.746269 9.904911 10.651504 10.800234 11.154386 1.797701 1.796432 0.000000 5.137704 7.795222 3.237696 6.320355 9.854980 4.674696 6.144445 1.018248 3.895987 2.655663 10.417266 11.885851 5.009485 8.512973 12.668729 7.402177 2.103224 12.671219 13.574820 5.779884 13.559134 14.409836 14.405622 6.682325 3.919982 3.329970 2.303823 10.485212 9.921761 12.427949 11.959624 8.531022 8.432115 10.014636 4.449243 6.215193 12.112048 13.743786 13.708577 15.174491 15.164901 7.012589 7.637498 6.406852 0.000000 6.127898 8.830161 2.534728 6.593099 10.729807 4.768736 6.977548 1.020728 4.525101 3.408933 11.144814 12.656986 5.877341 9.363353 13.308300 8.329964 2.068873 13.306275 14.095350 5.795016 14.074303 14.824940 14.817712 6.316082 4.667247 3.988215 3.587419 11.059981 10.638278 13.202515 12.855711 9.191323 9.380540 11.024899 4.224912 6.886603 12.841717 14.260756 14.216799 15.515331 15.500680 6.574837 7.323668 5.808749 1.758586 0.000000 C16H22N4O4 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 0 312.1955999999998 AuxInfo=1/0/N:24,23,21,22,18,19,12,11,10,14,20,15,9,17,16,13,8,5,6,7,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,11.3,12.3,14.3,15.3,16.3,21.1,22.1,23.1,24.1/rA:46O1O1O1O1NNNNCCCCC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s9;s5;s11;s1s7s9;s5;s12;s2s7s14;s3s8s10;s15;s15;s4s6;s18;s19;s21s22;s20;s9;s10;s10;s11;s11;s12;s12;s14;s14;s5;s6;s7;s18;s19;s21;s22;s23;s24;s24;s24;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4250810 0.0751538 0.0727861 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= 17766 NPrTT= 90670 LenC2= 13561 LenP2D= 41089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.13D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 258 258 258 258 258 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1140.85112578118 -1140.47218574643 0.378940034747 -1141.23917154950 -0.766985803069 -1141.39293038366 -0.153758834156 -1141.40892627881 -0.015995895156 -1141.42248036344 -0.013554084629 -1141.42381260129 -0.001332237847 -1141.42387446288 -0.000061861590 -1141.42388024490 -0.000005782017 -1141.42398086271 -0.000100617809 -1141.42398189498 -0.000001032276 -1141.42397845142 0.000003443565 -1141.42398356783 -0.000005116417 -1141.42398370089 -0.000000133061 -1141.42398370470 -0.000000003801 -1141.42398370497 -0.000000000276 -1141.42398370505 -0.000000000080 -1141.42398371 17 1.135973131920e+03 -6.538323155292e+03 2.324431619603e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 264490 IEndB= 264490 NGot= 402653184 MDV= 402486275 LenX= 402486275 LenY= 402405178 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= 402652436 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 620000000 NMat= 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= 1.74D-14 1.00D-09 XBig12= 3.28D+02 7.35D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 1.30D+02 1.95D+00. 138 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 2.92D-01 5.07D-02. 138 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 1.38D-04 6.70D-04. 93 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 1.54D-08 1.13D-05. 6 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 1.88D-12 1.80D-07. 3 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 8.58D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 654 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.763 -20.265 198.442 8.097 -7.099 192.522 343.639 -45.952 363.508 17.728 -25.622 397.534 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5493.900S Wed Nov 8 22:59:29 2017 -18.76696 -18.76035 -18.75496 -18.74968 -14.05574 -14.04339 -14.03654 -13.97798 -10.04036 -10.02242 -10.02230 -10.00867 -9.98056 -9.93871 -9.93128 -9.91317 -9.91093 -9.90575 -9.89793 -9.89748 -9.89683 -9.89524 -9.89424 -9.88996 -0.97978 -0.97654 -0.96412 -0.95319 -0.86619 -0.86017 -0.85044 -0.82107 -0.76778 -0.74265 -0.70314 -0.68627 -0.66905 -0.66404 -0.64385 -0.61797 -0.58127 -0.56157 -0.55366 -0.54204 -0.53610 -0.52052 -0.51398 -0.51198 -0.48461 -0.47466 -0.45261 -0.44882 -0.44560 -0.43032 -0.42361 -0.41334 -0.40882 -0.40681 -0.40199 -0.38915 -0.38725 -0.38127 -0.37781 -0.37367 -0.36983 -0.36427 -0.36086 -0.36019 -0.35249 -0.34653 -0.34388 -0.33916 -0.32643 -0.32354 -0.31107 -0.30340 -0.29832 -0.28647 -0.28295 -0.26491 -0.25222 -0.24844 -0.24197 -0.23235 -0.22330 -0.21666 -0.20896 -0.20212 -0.16745 -0.07786 -0.05681 -0.04525 -0.02884 -0.02724 -0.00722 0.02613 0.06728 0.07102 0.07544 0.08386 0.09451 0.09697 0.10180 0.10410 0.10653 0.11661 0.12115 0.12437 0.13467 0.13679 0.13882 0.14079 0.14587 0.14745 0.15163 0.16016 0.16136 0.16260 0.16515 0.16889 0.17486 0.17897 0.18530 0.19257 0.19557 0.19640 0.20090 0.20469 0.21545 0.22256 0.23276 0.23736 0.23847 0.24580 0.25196 0.25357 0.26029 0.26649 0.27240 0.27449 0.27955 0.28472 0.29337 0.29981 0.30618 0.30936 0.31560 0.32209 0.32619 0.33349 0.33708 0.34519 0.34783 0.35643 0.36533 0.36769 0.37003 0.37439 0.37878 0.37964 0.38743 0.39251 0.39592 0.40851 0.41326 0.41483 0.41827 0.42608 0.43111 0.44314 0.44648 0.45131 0.45729 0.46537 0.46903 0.47063 0.47877 0.49232 0.49402 0.49977 0.51103 0.51833 0.52831 0.53440 0.54528 0.55737 0.57064 0.58978 0.60629 0.60873 0.61849 0.62276 0.63346 0.64006 0.64943 0.66050 0.67077 0.68814 0.71488 0.72030 0.73463 0.74758 0.75767 0.76359 0.76970 0.78346 0.79548 0.80854 0.81893 0.83258 0.84244 0.84826 0.85073 0.87733 0.88106 0.89679 0.91481 0.91672 0.92462 0.93100 0.93594 0.94811 0.97137 0.97560 0.97983 0.99427 1.01247 1.02065 1.02434 1.02886 1.04900 1.05452 1.06227 1.07444 1.08251 1.09829 1.11454 1.12148 1.12921 1.14757 1.16308 1.16836 1.18805 1.21659 1.22781 1.23519 1.26167 1.29762 1.31502 1.32376 1.35347 1.37009 1.42275 1.48876 1.49495 1.53133 1.65218 1.66824 1.68462 1.71662 22.33049 22.35940 22.39717 22.42805 22.45960 22.53145 22.56103 22.56270 22.58155 22.60139 22.62109 22.62832 22.65712 22.67845 22.68742 22.78568 31.41116 31.47286 31.50988 31.51644 41.51875 41.53040 41.53996 41.55232 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 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.191391 -0.194957 -0.300960 -0.343601 -0.264492 -0.386726 -0.419204 -0.608358 -0.221977 -0.579466 -0.365047 -0.575183 0.259475 -0.554795 0.495075 0.206525 0.268715 -0.398190 -0.427026 0.298859 -0.231113 -0.225304 -0.245071 -0.762728 0.285547 0.299756 0.229452 0.216641 0.225992 0.225984 0.202478 0.245296 0.259747 0.271769 0.367440 0.377860 0.237910 0.233191 0.223250 0.221878 0.225445 0.254075 0.254200 0.235397 0.328865 0.344766 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 O O O O N N N N C C C C C C C C C C C C C C C C -0.191391 -0.194957 -0.300960 -0.343601 0.007277 -0.019286 -0.041344 0.065272 0.063570 -0.050258 0.077587 -0.146721 0.259475 -0.049751 0.495075 0.206525 0.268715 -0.160280 -0.193835 0.298859 -0.007863 -0.003426 -0.019625 -0.019056 0.00000 2.78743041e+00 4.81600215e-01 -5.68260531e-01 2.51762644e+02 -2.02646698e+01 1.98441826e+02 8.09721170e+00 -7.09909553e+00 1.92521994e+02 -7.5891 -2.3113 0.0005 0.0008 0.0010 3.6650 7.9397 10.9731 15.2951 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 -0.5591 9.7658 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