Gaussian 09 GINC-KIMIK2030 CBGUSER 000235201 EM64L-G09RevD.01 17-Dec-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 290.1635999999998 0 1 AuxInfo=1/0/N:22,12,14,13,17,18,9,21,11,10,8,16,15,19,20,7,6,3,2,4,5,1/E:(5,6)(14,15)(20,21)/CRV:8.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1,20.1,21.1/rA:41OO1O1O1O1O1NCCCCCCCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s9;;s10;s11;s12;s2s8s13;s3s8s14;s11;s11;s4s7s17;s5s7s18;s1s6;s21;s8;s9;s9;s10;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s7;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1474.inp" -scrdir="/scratch/" chk=000235201.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 000235201 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 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 5 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 18 18 18 21 22 22 22 10 21 15 16 19 20 21 19 20 38 9 15 16 23 10 24 25 12 26 13 17 18 27 14 28 29 15 30 31 16 32 33 19 34 35 20 36 37 22 39 40 41 1.4661 1.3823 1.2081 1.2097 1.2115 1.2118 1.2074 1.4274 1.4249 1.0315 1.5345 1.5353 1.5287 1.1233 1.5301 1.1128 1.1097 1.5317 1.1138 1.5386 1.5363 1.5365 1.123 1.5264 1.108 1.1109 1.508 1.1226 1.1077 1.5125 1.1112 1.1131 1.504 1.1126 1.1171 1.5072 1.1134 1.1132 1.4863 1.1026 1.1025 1.102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 19 19 20 9 9 9 15 15 16 8 8 8 10 10 24 1 1 1 9 9 12 13 13 13 17 17 18 10 10 10 14 14 28 11 11 11 15 15 30 12 12 12 16 16 32 2 2 8 3 3 8 11 11 11 19 19 34 11 11 11 20 20 36 4 4 7 5 5 7 1 1 6 21 21 21 39 39 40 1 7 7 7 8 8 8 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 21 20 38 38 15 16 23 16 23 23 10 24 25 24 25 25 9 12 26 12 26 26 17 18 27 18 27 27 14 28 29 28 29 29 15 30 31 30 31 31 16 32 33 32 33 33 8 13 13 8 14 14 19 34 35 34 35 35 20 36 37 36 37 37 7 17 17 7 18 18 6 22 22 39 40 41 40 41 41 118.4759 125.5984 117.2198 117.1756 109.6766 110.8596 108.6486 112.6574 107.6887 107.1541 111.3291 110.3037 110.0902 110.1851 110.4439 104.2692 105.2926 104.5131 109.2262 112.3607 112.3959 112.4418 111.7428 110.7335 107.9013 109.7818 107.9273 108.6453 110.5452 110.2235 109.5686 110.4807 110.6757 105.2212 112.8235 109.7195 110.9083 107.7421 110.8804 104.3711 112.5273 110.703 109.9923 109.0127 109.3139 105.0104 121.2758 123.2856 115.4307 122.1452 121.6895 116.0977 113.8346 110.3795 110.0224 108.6681 109.5401 103.9225 113.8835 110.8706 110.1476 108.8015 108.3034 104.3707 118.1051 125.2896 116.6015 118.3404 124.7744 116.8804 121.4865 108.7502 129.7631 110.6895 112.5917 110.8464 107.6108 106.9974 107.8735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 21 21 21 10 10 20 20 38 38 19 19 38 38 15 15 15 16 16 16 23 23 23 9 9 16 16 23 23 9 9 15 15 23 23 8 8 8 24 24 24 25 25 25 1 1 1 9 9 9 26 26 26 17 17 17 18 18 18 27 27 27 13 13 13 18 18 18 27 27 27 13 13 13 17 17 17 27 27 27 10 10 10 28 28 28 29 29 29 11 11 30 30 31 31 12 12 32 32 33 33 11 11 34 34 35 35 11 11 36 36 37 37 1 1 1 6 6 6 1 1 1 1 1 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 10 10 10 21 21 19 19 19 19 20 20 20 20 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 9 12 26 6 22 4 17 4 17 5 18 5 18 10 24 25 10 24 25 10 24 25 2 13 2 13 2 13 3 14 3 14 3 14 1 12 26 1 12 26 1 12 26 14 28 29 14 28 29 14 28 29 15 30 31 15 30 31 15 30 31 19 34 35 19 34 35 19 34 35 20 36 37 20 36 37 20 36 37 16 32 33 16 32 33 16 32 33 2 8 2 8 2 8 3 8 3 8 3 8 4 7 4 7 4 7 5 7 5 7 5 7 39 40 41 39 40 41 113.2275 -128.2058 -7.6819 1.289 -178.8805 -177.9616 2.7093 1.1097 -178.2193 178.963 -1.7906 -0.1087 179.1377 -176.3272 -53.682 60.8473 -51.293 71.3522 -174.1185 66.205 -171.1498 -56.6205 3.9401 -175.0672 -120.0505 60.9422 122.0062 -57.0011 -134.5948 48.3498 -11.2602 171.6844 106.9974 -70.058 170.3657 57.1992 -70.8238 47.6523 -65.5142 166.4628 -67.012 179.8215 51.7985 -169.9771 67.5924 -47.7418 -56.3313 -178.7618 65.904 71.6675 -50.763 -166.0972 -68.1541 171.7094 56.9264 169.1243 48.9878 -65.7951 50.34 -69.7965 175.4206 -70.6883 166.8043 52.6897 52.5743 -69.9331 175.9523 170.833 48.3256 -65.7889 72.2745 -50.8219 -165.8348 -51.5795 -174.6758 70.3113 -169.3926 67.511 -47.5019 50.9341 -71.3277 173.0699 173.214 50.9522 -64.6502 -70.6497 167.0884 51.486 -4.1007 174.8843 117.1651 -63.8499 -129.1965 49.7886 134.2154 -48.7146 -102.5731 74.4968 11.6969 -171.2332 151.8128 -28.9123 -84.7444 94.5305 28.1727 -152.5524 -153.7013 27.1062 -29.4838 151.3236 83.3944 -95.7981 119.2035 -1.2889 -122.2299 -60.9845 178.523 57.582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 14535 NPrTT= 74439 LenC2= 12071 LenP2D= 38021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.39D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00385 0.00422 0.00494 0.00530 0.00588 0.00593 0.00688 0.00698 0.00854 0.00889 0.00955 0.01156 0.01346 0.01665 0.02060 0.02284 0.02995 0.03255 0.03492 0.03535 0.03933 0.04037 0.04220 0.04317 0.04535 0.04571 0.04620 0.04723 0.04872 0.05053 0.05243 0.05489 0.05516 0.05804 0.05954 0.06089 0.06470 0.06960 0.07403 0.07689 0.07867 0.08050 0.08178 0.09150 0.09194 0.09306 0.09638 0.09688 0.09732 0.10416 0.11225 0.13175 0.13898 0.14691 0.14911 0.15770 0.15998 0.16020 0.16422 0.16508 0.17399 0.19035 0.20811 0.21546 0.22117 0.22998 0.24411 0.24891 0.24968 0.25013 0.25075 0.25270 0.26223 0.27148 0.27791 0.27895 0.28148 0.28312 0.28640 0.28808 0.29109 0.29951 0.30672 0.30831 0.31175 0.31250 0.31442 0.31828 0.31889 0.32048 0.32242 0.32261 0.32275 0.32309 0.32325 0.32420 0.32471 0.32640 0.32772 0.32842 0.32911 0.33408 0.33420 0.33473 0.34136 0.34442 0.36602 0.38965 0.41161 0.42636 0.48663 0.76464 0.99124 0.99504 1.00487 1.00791 RFO step: Lambda=-2.34817335D-07. 1 2 3 0.00147888 0.00000198 0.00000000 0.00000154 0.00000021 0.00000021 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 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 D114 D115 D116 D117 D118 2.82710 2.65437 2.37911 2.37628 2.37865 2.37845 2.36600 2.67766 2.67393 1.94323 2.93938 2.91395 2.93948 2.10433 2.90562 2.08780 2.08450 2.89700 2.09444 2.92204 2.92778 2.92434 2.08818 2.93157 2.08675 2.08985 2.88142 2.09918 2.09678 2.88578 2.09913 2.08381 2.87900 2.09552 2.08136 2.88231 2.08486 2.09593 2.85700 2.08667 2.07710 2.08521 2.03157 2.23292 2.02496 2.02531 1.94793 1.93100 1.89588 1.96410 1.88162 1.83815 1.94004 1.90745 1.90292 1.91545 1.92411 1.87254 1.90711 1.85436 1.88158 1.95418 1.92002 1.94380 1.95969 1.94522 1.87321 1.90684 1.87818 1.89831 1.91866 1.92480 1.90533 1.91848 1.92109 1.87501 1.98947 1.92535 1.95101 1.83993 1.90731 1.84185 1.96472 1.90402 1.94543 1.87696 1.89198 1.87753 2.10552 2.13452 2.04293 2.14788 2.12694 2.00831 1.97667 1.91519 1.94981 1.87334 1.88661 1.85682 1.97938 1.95881 1.91470 1.87271 1.87051 1.86194 2.09167 2.17197 2.01947 2.09618 2.16900 2.01790 2.14551 1.93625 2.20142 1.90661 1.94501 1.90963 1.91152 1.87017 1.91935 1.47077 -2.70105 -0.61556 0.01468 -3.12770 -3.13680 0.01737 0.00707 -3.12195 -3.14043 -0.01402 -0.00111 3.12530 -3.11009 -0.99330 1.04848 -0.90866 1.20813 -3.03327 1.10092 -3.06547 -1.02369 0.22424 -2.93925 -1.95890 1.16079 2.30489 -0.85860 -2.30766 0.84447 -0.11530 3.03684 1.93009 -1.20097 3.07855 1.02910 -1.14220 0.96645 -1.08300 3.02888 -1.09242 3.14131 0.97001 -3.09718 1.06790 -0.98829 -1.01638 -3.13449 1.09252 1.14162 -0.97649 -3.03267 -1.22011 2.99724 0.95361 2.91718 0.85134 -1.19229 0.84040 -1.22543 3.01412 -1.23340 2.95694 0.90194 0.93396 -1.15889 3.06930 2.99222 0.89937 -1.15562 1.24405 -0.88181 -2.94844 -0.93178 -3.05764 1.15891 -2.97738 1.17995 -0.88668 0.91939 -1.16265 3.04973 3.04128 0.95923 -1.11157 -1.17999 3.02115 0.95035 -0.14456 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0.00022 -0.00071 -0.00081 -0.00056 -0.00061 -0.00071 -0.00046 -0.00061 -0.00071 -0.00046 -0.00003 0.00068 0.00006 0.00077 -0.00022 0.00049 0.00187 0.00156 0.00204 0.00173 0.00157 0.00125 -0.00034 0.00016 -0.00036 0.00015 -0.00036 0.00014 0.00003 -0.00029 0.00003 -0.00029 0.00000 -0.00032 -0.00506 -0.00475 -0.00503 -0.00441 -0.00409 -0.00437 2.82709 2.65415 2.37917 2.37629 2.37870 2.37846 2.36595 2.67757 2.67391 1.94321 2.93948 2.91374 2.93951 2.10435 2.90568 2.08777 2.08446 2.89697 2.09446 2.92204 2.92796 2.92427 2.08814 2.93162 2.08675 2.08983 2.88146 2.09917 2.09682 2.88588 2.09917 2.08379 2.87907 2.09548 2.08129 2.88235 2.08486 2.09590 2.85708 2.08674 2.07712 2.08516 2.03142 2.23281 2.02505 2.02532 1.94815 1.93117 1.89560 1.96413 1.88166 1.83791 1.93976 1.90758 1.90284 1.91547 1.92431 1.87255 1.90737 1.85451 1.88147 1.95402 1.91999 1.94370 1.95977 1.94518 1.87323 1.90672 1.87823 1.89835 1.91850 1.92496 1.90533 1.91848 1.92110 1.87501 1.98966 1.92538 1.95107 1.83985 1.90727 1.84166 1.96521 1.90399 1.94553 1.87681 1.89177 1.87729 2.10546 2.13453 2.04296 2.14784 2.12673 2.00856 1.97670 1.91516 1.94986 1.87336 1.88654 1.85684 1.97947 1.95887 1.91462 1.87253 1.87061 1.86194 2.09173 2.17185 2.01954 2.09622 2.16888 2.01798 2.14554 1.93627 2.20138 1.90661 1.94504 1.90963 1.91125 1.87020 1.91955 1.47183 -2.69994 -0.61455 0.01518 -3.12658 -3.13684 0.01685 0.00729 -3.12221 -3.14012 -0.01341 -0.00106 3.12565 -3.11059 -0.99386 1.04797 -0.90882 1.20791 -3.03345 1.10041 -3.06605 -1.02422 0.22527 -2.93892 -1.95829 1.16070 2.30574 -0.85845 -2.30914 0.84331 -0.11632 3.03613 1.92899 -1.20175 3.07987 1.03015 -1.14088 0.96777 -1.08195 3.03021 -1.09126 -3.14097 0.97118 -3.09806 1.06701 -0.98926 -1.01693 -3.13505 1.09187 1.14083 -0.97728 -3.03355 -1.22129 2.99602 0.95257 2.91614 0.85027 -1.19318 0.83933 -1.22654 3.01320 -1.23333 2.95699 0.90197 0.93393 -1.15894 3.06923 2.99220 0.89933 -1.15569 1.24412 -0.88162 -2.94824 -0.93169 -3.05743 1.15914 -2.97729 1.18015 -0.88647 0.91868 -1.16347 3.04916 3.04067 0.95852 -1.11203 -1.18060 3.02044 0.94989 -0.14459 3.02000 1.96954 -1.14905 -2.34170 0.82289 2.29386 -0.85844 -1.89143 1.23945 0.13327 -3.01903 2.66123 -0.49309 -1.50538 1.62349 0.49108 -2.66324 -2.66954 0.48764 -0.49630 2.66087 1.49792 -1.62810 2.04431 -0.06989 -2.19656 -1.09746 3.07153 0.94486 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000019 0.006971 0.001479 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.217788e-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 1 1 2 3 4 5 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 18 18 18 21 22 22 22 10 21 15 16 19 20 21 19 20 38 9 15 16 23 10 24 25 12 26 13 17 18 27 14 28 29 15 30 31 16 32 33 19 34 35 20 36 37 22 39 40 41 1.496 1.4046 1.259 1.2575 1.2587 1.2586 1.252 1.417 1.415 1.0283 1.5555 1.542 1.5555 1.1136 1.5376 1.1048 1.1031 1.533 1.1083 1.5463 1.5493 1.5475 1.105 1.5513 1.1043 1.1059 1.5248 1.1108 1.1096 1.5271 1.1108 1.1027 1.5235 1.1089 1.1014 1.5253 1.1033 1.1091 1.5119 1.1042 1.0992 1.1034 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 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 10 19 19 20 9 9 9 15 15 16 8 8 8 10 10 24 1 1 1 9 9 12 13 13 13 17 17 18 10 10 10 14 14 28 11 11 11 15 15 30 12 12 12 16 16 32 2 2 8 3 3 8 11 11 11 19 19 34 11 11 11 20 20 36 4 4 7 5 5 7 1 1 6 21 21 21 39 39 40 1 7 7 7 8 8 8 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 21 20 38 38 15 16 23 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 21 21 21 10 10 20 20 38 38 19 19 38 38 15 15 15 16 16 16 23 23 23 9 9 16 16 23 23 9 9 15 15 23 23 8 8 8 24 24 24 25 25 25 1 1 1 9 9 9 26 26 26 17 17 17 18 18 18 27 27 27 13 13 13 18 18 18 27 27 27 13 13 13 17 17 17 27 27 27 10 10 10 28 28 28 29 29 29 11 11 30 30 31 31 12 12 32 32 33 33 11 11 34 34 35 35 11 11 36 36 37 37 1 1 1 6 6 1 1 1 1 1 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 10 10 10 21 21 19 19 19 19 20 20 20 20 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 9 12 26 6 22 4 17 4 17 5 18 5 18 10 24 25 10 24 25 10 24 25 2 13 2 13 2 13 3 14 3 14 3 14 1 12 26 1 12 26 1 12 26 14 28 29 14 28 29 14 28 29 15 30 31 15 30 31 15 30 31 19 34 35 19 34 35 19 34 35 20 36 37 20 36 37 20 36 37 16 32 33 16 32 33 16 32 33 2 8 2 8 2 8 3 8 3 8 3 8 4 7 4 7 4 7 5 7 5 7 5 7 39 40 41 39 40 84.2689 -154.7589 -35.2691 0.8411 -179.2042 -179.7254 0.9952 0.405 -178.8745 -179.9333 -0.8032 -0.0636 179.0665 -178.1951 -56.9116 60.0737 -52.0625 69.2209 -173.7937 63.0779 -175.6386 -58.6533 12.8481 -168.4066 -112.2366 66.5086 132.0607 -49.194 -132.2192 48.3848 -6.6062 173.9978 110.5857 -68.8103 176.388 58.963 -65.4433 55.3734 -62.0516 173.5421 -62.5912 -180.0162 55.5775 -177.4555 61.186 -56.6246 -58.2343 -179.5928 62.5966 65.41 -55.9485 -173.7591 -69.9072 171.7294 54.6378 167.1418 48.7785 -68.3131 48.1511 -70.2123 172.6962 -70.6685 169.4199 51.6774 53.5119 -66.3996 175.8578 171.4418 51.5302 -66.2123 71.2789 -50.5241 -168.9333 -53.3871 -175.1901 66.4008 -170.5911 67.6059 -50.8032 52.6774 -66.6151 174.7364 174.2525 54.96 -63.6885 -67.6082 173.0992 54.4508 -8.2828 172.9945 112.8428 -65.88 -134.1569 47.1203 131.3213 -49.2747 -108.4878 70.9162 7.5464 -173.0497 152.497 -28.2609 -86.2315 93.0106 28.1575 -152.6004 -152.9548 27.9559 -28.4376 152.4732 85.8244 -93.2648 117.4202 -3.7327 -125.5658 -62.6269 176.2202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 290.1635999999998 AuxInfo=1/0/N:22,12,14,13,17,18,9,21,11,10,8,16,15,19,20,7,6,3,2,4,5,1/E:(5,6)(14,15)(20,21)/CRV:8.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1,20.1,21.1/rA:41OO1O1O1O1O1NCCCCCCCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s9;;s10;s11;s12;s2s8s13;s3s8s14;s11;s11;s4s7s17;s5s7s18;s1s6;s21;s8;s9;s9;s10;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s7;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.914521 0.000000 5.279911 3.735208 0.000000 8.428761 4.779065 6.808545 0.000000 10.170815 6.267267 6.036170 4.531776 0.000000 2.260907 6.164143 6.745661 8.522610 10.848582 0.000000 9.062851 5.074011 6.020099 2.265928 2.266761 9.497800 0.000000 3.762246 2.396392 2.401724 5.491293 6.422440 4.860492 5.529551 0.000000 2.382014 2.712063 3.543936 6.297995 7.853698 3.699306 6.746801 1.534534 0.000000 1.466139 4.231006 4.083853 7.471006 8.883367 2.724378 7.893351 2.530592 1.530064 0.000000 7.406846 2.799032 4.199180 3.658091 3.664298 8.441932 2.846601 3.935758 5.037731 6.397561 0.000000 2.370909 4.909209 3.541130 8.385691 9.052377 3.876545 8.430901 2.998313 2.543694 1.531699 6.796960 0.000000 6.252130 2.394409 2.890318 4.073263 4.083255 7.273022 3.380612 2.572827 3.892417 5.099881 1.538551 5.407384 0.000000 3.739165 4.756930 2.381851 7.826017 7.862671 4.990041 7.517334 2.580451 2.970263 2.513380 6.045632 1.526415 4.566917 0.000000 4.879190 1.208139 2.801521 4.600064 5.568087 6.032195 4.566942 1.535305 2.509685 3.877555 2.537901 4.387767 1.507953 3.926766 0.000000 4.186106 3.476429 1.209711 6.643197 6.611421 5.544505 6.230068 1.528716 2.522379 2.910494 4.554174 2.527146 3.108233 1.512461 2.549979 0.000000 7.668824 3.082057 5.390719 2.415567 4.146779 8.398404 2.494345 4.486366 5.354382 6.762825 1.536348 7.462130 2.545342 6.890461 3.121257 5.476853 0.000000 8.738458 4.299622 4.824898 4.152685 2.413206 9.750040 2.498875 5.100722 6.370414 7.625743 1.536527 7.854240 2.530195 6.883900 3.877484 5.426731 2.513791 0.000000 8.285751 4.205068 6.002228 1.211524 3.602022 8.679089 1.427358 5.025200 6.008052 7.259991 2.547488 8.004214 3.162358 7.321892 3.952789 6.018384 1.503962 2.943285 0.000000 9.309536 5.181881 5.512681 3.599226 1.211767 10.020086 1.424945 5.601813 6.952110 8.094210 2.551085 8.392940 3.163268 7.335139 4.591835 5.990730 2.936765 1.507245 2.536867 0.000000 1.382251 5.854594 6.499210 8.853036 11.028082 1.207377 9.744184 4.756441 3.385774 2.447995 8.344984 3.492690 7.220762 4.822480 5.861143 5.347588 8.406876 9.706013 8.890214 10.154073 0.000000 2.332506 6.714692 7.599722 9.971740 12.275644 2.441839 10.952045 5.960792 4.483735 3.717208 9.371698 4.555444 8.356608 6.003628 6.918948 6.515666 9.405890 10.790084 10.013519 11.350150 1.486327 0.000000 4.161189 3.106747 3.018630 5.042243 6.179956 4.735992 5.174071 1.123262 2.172292 2.818459 4.189497 3.432435 2.789931 2.894786 2.160295 2.147466 4.537511 5.234375 4.733466 5.427813 4.913292 6.257812 0.000000 2.528690 2.554701 3.670530 6.827434 8.241036 4.306841 7.212320 2.185910 1.112800 2.180468 5.128842 2.846894 4.165252 3.409124 2.708131 2.872762 5.544227 6.501656 6.434536 7.297263 3.698551 4.488966 3.100758 0.000000 2.691252 2.698460 4.460594 5.798002 8.004494 3.484398 6.609704 2.180879 1.109741 2.181465 5.109323 3.505101 4.153356 3.984624 2.761548 3.484367 5.099109 6.528907 5.689503 7.024112 3.312713 4.366657 2.484670 1.754597 0.000000 2.113160 4.787495 4.612906 7.307335 8.910455 2.249641 7.837563 2.906818 2.209093 1.113753 6.730215 2.211111 5.388955 2.896538 4.311682 3.403542 6.961083 7.903363 7.234644 8.170710 2.501876 3.961006 2.744910 3.116183 2.510450 0.000000 7.368959 2.591700 4.294354 4.532157 4.542917 8.638268 3.898260 4.181136 5.084986 6.507738 1.122974 6.850055 2.165724 6.226120 2.696686 4.720336 2.164152 2.173773 3.483564 3.491898 8.386152 9.278278 4.693312 4.929222 5.208329 7.006893 0.000000 2.679307 5.987393 4.450518 9.261297 9.922250 3.795913 9.334265 4.003033 3.501304 2.178806 7.845923 1.108028 6.419349 2.177435 5.448577 3.482383 8.486142 8.861997 8.942064 9.322065 3.499752 4.499425 4.258148 3.849950 4.341293 2.502364 7.939903 0.000000 2.504061 4.927107 3.675961 8.894420 9.461043 4.457199 8.897823 3.437404 2.840418 2.172537 6.959069 1.110865 5.685952 2.182052 4.591384 2.882745 7.707155 8.045777 8.430861 8.762237 3.789258 4.551192 4.135289 2.693049 3.840128 3.109830 6.832450 1.762971 0.000000 6.484927 3.076526 2.155721 5.081838 4.116689 7.690561 4.022835 2.838279 4.243819 5.282404 2.189311 5.264745 1.122648 4.224453 2.136826 2.775136 3.510070 2.691987 4.102469 3.437090 7.572855 8.705706 3.186964 4.427516 4.753148 5.653495 2.568614 6.251001 5.473732 0.000000 6.478661 3.161575 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2.848800 2.137981 3.384343 9.228997 10.130643 5.604601 6.286825 5.927292 7.946121 2.428564 9.446094 8.555673 4.353695 3.850081 8.155097 8.561709 0.000000 6.852364 2.427636 5.370185 2.625702 5.158285 7.533293 3.384664 4.037586 4.634584 6.076032 2.187142 6.936475 2.742192 6.576910 2.737212 5.240774 1.117118 3.488228 2.152610 3.957783 7.515464 8.452767 4.137222 4.810829 4.225646 6.287439 2.539959 7.952775 7.167890 3.809398 3.037509 6.833164 7.393086 1.756109 0.000000 8.799128 4.641638 4.347739 5.149297 2.610443 9.959890 3.373200 5.150176 6.493238 7.645554 2.195312 7.653877 2.720507 6.567833 4.087079 5.154396 3.490709 1.113360 3.953214 2.143137 9.862563 10.952354 5.372849 6.575109 6.832005 7.985000 2.573280 8.636531 7.794006 2.400712 3.112943 6.833813 6.814481 3.874761 4.349152 0.000000 9.549127 4.876789 5.742794 4.572394 2.890982 10.618923 3.042899 6.022360 7.190464 8.519512 2.185946 8.774960 3.486125 7.866467 4.681771 6.383092 2.849086 1.113178 3.400515 2.136538 10.522514 11.531448 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10.184278 12.883774 2.779950 11.350450 6.743660 5.324064 4.468263 10.189044 5.406093 9.146129 6.799392 7.785960 7.405849 10.040750 11.603175 10.422804 11.950080 2.147630 1.103446 6.818852 5.558606 5.056417 4.477763 10.247946 5.208337 5.625345 9.594381 9.113289 6.897082 7.582056 10.842254 9.090599 11.887766 12.371860 11.763143 1.776398 1.803939 0.000000 0.4823002 0.1220336 0.1070348 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= 247 247 248 248 249 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 14535 NPrTT= 74439 LenC2= 12081 LenP2D= 37947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.39D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 248 248 249 249 249 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1087.21050191685 -1087.37134182684 -0.160839909985 -1087.55747469115 -0.186132864312 -1086.55521332002 1.002261371128 -1087.68178410255 -1.126570782530 -1087.75573693007 -0.073952827521 -1087.76612890298 -0.010391972909 -1087.76711716907 -0.000988266085 -1087.76722054539 -0.000103376323 -1087.76723226991 -0.000011724522 -1087.76737046784 -0.000138197930 -1087.76737075749 -0.000000289646 -1087.76737067270 0.000000084787 -1087.76737088060 -0.000000207895 -1087.76737089113 -0.000000010532 -1087.76737089178 -0.000000000648 -1087.76737089185 -0.000000000071 -1087.76737089187 -0.000000000023 -1087.76737089 18 1.083936336814e+03 -6.159849545393e+03 2.179981718171e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072446. IVT= 221420 IEndB= 221420 NGot= 939524096 MDV= 381138511 LenX= 381138511 LenY= 381071506 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.63537464e+00 -2.73739686e-01 4.98290910e-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 8 8 8 8 8 8 7 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 -0.005511003 -0.009757462 0.012187555 0.002538883 0.022230730 0.072823587 0.023280203 -0.071740816 0.008038455 0.011594359 0.071837155 -0.009017138 0.023917361 -0.047579271 -0.049679061 0.020251996 0.043204173 -0.051987018 -0.009523403 -0.005861684 0.014655158 0.004055889 0.013134406 0.000811866 -0.000659064 0.007348550 0.005095992 -0.001242021 -0.003684411 0.002171341 -0.002426836 -0.006136818 0.010220789 -0.008286863 0.003003587 -0.001057717 0.007948306 -0.014312247 -0.002046211 -0.010864958 -0.011379524 -0.010217709 -0.002866286 -0.019962754 -0.071980224 -0.020554461 0.051020959 -0.015118442 -0.008486669 0.005403166 0.018181395 -0.004708730 -0.011664127 0.011731223 -0.001665697 -0.055177209 -0.003979500 -0.011920187 0.043055632 0.029440482 -0.016185966 -0.029289089 0.038603392 -0.013631934 0.008974121 0.015044270 -0.002253473 -0.004593953 0.003813193 -0.001017654 -0.000683671 -0.006028167 -0.001109505 -0.002034598 -0.002916906 0.000199682 -0.003822761 0.002972328 0.002814472 0.003822623 -0.009394634 0.002200346 0.000885211 -0.000376763 0.004266681 0.001892102 -0.000603089 0.000905761 0.008627304 0.003213732 -0.001630669 0.002620900 -0.000923649 0.002318546 0.002922590 0.001908546 0.005200370 0.002810106 0.002014709 0.000951315 -0.001305332 -0.003542122 0.007011203 -0.004166180 -0.005838082 0.003514987 0.005144781 -0.002397736 0.000454489 0.003228104 -0.002188229 -0.002335143 -0.001402784 0.003241233 0.001109412 0.002180552 -0.001418606 0.002486211 -0.000774749 -0.003247310 -0.000139951 0.001982691 -0.002210931 0.072823587 0.019796685 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1087.79343642466 -1087.79348359105 -0.000047166387 -1087.79348306490 0.000000526155 -1087.79348390405 -0.000000839148 -1087.79348404989 -0.000000145843 -1087.79348405649 -0.000000006601 -1087.79348405767 -0.000000001176 -1087.79348405765 0.000000000017 -1087.79348405767 -0.000000000025 -1087.79348406 9 1.082783664565e+03 -6.123062447547e+03 2.162262197790e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072446. IVT= 221420 IEndB= 221420 NGot= 939524096 MDV= 381138511 LenX= 381138511 LenY= 381071506 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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 -18.816730 -18.788036 -18.780111 -18.770262 -18.764712 -18.764161 -14.058268 -10.041367 -10.031426 -10.030592 -10.022691 -10.013079 -9.979484 -9.949116 -9.937667 -9.934148 -9.929119 -9.928070 -9.924418 -9.924071 -9.922423 -9.916609 -1.017051 -0.985954 -0.985401 -0.975857 -0.968719 -0.940834 -0.865230 -0.788804 -0.772784 -0.729728 -0.709305 -0.689068 -0.686447 -0.671096 -0.612691 -0.592106 -0.581265 -0.572670 -0.537090 -0.523021 -0.514384 -0.486620 -0.461938 -0.456367 -0.450567 -0.444788 -0.440412 -0.435703 -0.433207 -0.426826 -0.417191 -0.410825 -0.405257 -0.403825 -0.398266 -0.387396 -0.385006 -0.376811 -0.375658 -0.374112 -0.370787 -0.364156 -0.349931 -0.341049 -0.337823 -0.334226 -0.331918 -0.326475 -0.324071 -0.323199 -0.316332 -0.313461 -0.304682 -0.267432 -0.256752 -0.238328 -0.237737 -0.231502 -0.222201 -0.219596 -0.098711 -0.087234 -0.082813 -0.056362 -0.025780 0.033161 0.054218 0.060356 0.072814 0.076539 0.088552 0.095527 0.097255 0.103420 0.104878 0.107386 0.113104 0.117536 0.124995 0.126508 0.130784 0.132219 0.138009 0.140440 0.147390 0.149760 0.152611 0.154537 0.163870 0.164762 0.172687 0.176682 0.182467 0.184033 0.187672 0.189788 0.196546 0.197747 0.204989 0.221226 0.228915 0.233809 0.244400 0.246581 0.254006 0.254550 0.258117 0.266931 0.275646 0.282848 0.290768 0.296262 0.298454 0.312751 0.314754 0.317553 0.326993 0.336012 0.338945 0.348527 0.353070 0.363624 0.368575 0.377855 0.384029 0.391084 0.399530 0.402846 0.414908 0.420649 0.428525 0.430193 0.445622 0.446642 0.450010 0.460876 0.468511 0.476637 0.489213 0.491253 0.494011 0.500332 0.506175 0.522578 0.528807 0.536211 0.549714 0.561813 0.572003 0.579930 0.603059 0.619240 0.634993 0.650783 0.676607 0.686510 0.712529 0.716870 0.732587 0.743843 0.745358 0.755759 0.773211 0.782885 0.787225 0.792674 0.817098 0.827449 0.840477 0.850864 0.863198 0.873352 0.880617 0.883441 0.889897 0.890934 0.898187 0.932482 0.934014 0.945434 0.952098 0.973149 0.987992 0.995991 1.010100 1.017650 1.048488 1.056548 1.061102 1.097474 1.101060 1.111917 1.121562 1.138242 1.146520 1.168878 1.191232 1.209004 1.242808 1.245596 1.255092 1.324318 1.328713 1.343907 1.350555 1.380264 1.458029 1.504505 1.607022 1.635791 1.646647 1.685684 1.702108 1.742618 22.339338 22.363866 22.389046 22.439875 22.489823 22.511721 22.550641 22.590453 22.597961 22.631301 22.632296 22.633310 22.640743 22.673068 22.683441 31.451784 41.495009 41.511323 41.515537 41.524205 41.535818 41.536620 29.115562 29.116702 29.116613 29.117158 29.117154 29.117155 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13244 0.85923 0.95324 0.90708 1.18441 1.01782 1.20410 0.40804 0.18359 0.42335 1.13254 0.85913 0.97737 0.87273 1.29496 1.00715 1.06353 0.42175 0.35395 0.20642 1.13255 0.85913 0.97832 0.86638 1.22123 1.10407 1.04000 0.38858 0.23717 0.36822 1.13254 0.85914 0.97798 0.85370 1.07622 1.05297 1.24096 0.37780 0.22224 0.42090 1.13254 0.85914 0.97775 0.85428 1.04094 1.23702 1.09246 0.34789 0.38266 0.29235 1.13254 0.85917 0.97577 0.85974 1.06825 1.25239 1.05604 0.29023 0.40816 0.34174 1.15926 0.83098 0.83750 0.71562 1.09803 0.97921 1.02683 0.40592 0.05763 0.24888 1.17428 0.81390 0.71964 0.66150 0.87495 0.87696 0.89800 0.06431 0.06708 0.14870 1.17425 0.81414 0.72290 0.64639 0.86306 0.91361 0.89881 0.09973 0.22432 0.12290 1.17445 0.81401 0.74120 0.57709 0.81656 0.84877 0.87503 0.03090 0.01156 0.09979 1.17430 0.81414 0.71808 0.59450 0.85223 0.85592 0.91305 0.01045 0.00890 0.14955 1.17426 0.81421 0.72349 0.64675 0.89080 0.85910 0.92086 0.13916 0.08135 0.20256 1.17423 0.81405 0.71988 0.69520 0.86823 0.92790 0.89973 0.06119 0.23626 0.16277 1.17425 0.81415 0.72371 0.66457 0.86109 0.93288 0.89207 0.10604 0.20533 0.15192 1.17468 0.81373 0.78996 0.39072 0.89139 0.68979 0.84929 0.06078 0.14278 0.00604 1.17472 0.81380 0.79541 0.36885 0.85325 0.86227 0.70648 0.05818 0.02964 0.14554 1.17423 0.81416 0.72428 0.66103 0.91514 0.90003 0.88000 0.21449 0.10797 0.13058 1.17424 0.81415 0.72353 0.67126 0.89540 0.91452 0.88153 0.17231 0.17122 0.11037 1.17462 0.81408 0.79734 0.26990 0.75446 0.85248 0.84809 0.16605 0.03746 0.14386 1.17462 0.81407 0.79736 0.26480 0.76064 0.83045 0.86510 0.15130 0.07614 0.11230 1.17470 0.81402 0.81480 0.22381 0.83853 0.79629 0.78520 0.07732 0.06725 0.11412 1.17416 0.81434 0.72751 0.71659 0.90124 0.93445 0.91237 0.18365 0.20571 0.19377 0.50442 0.23025 0.50758 0.24061 0.51029 0.22416 0.51156 0.25130 0.51234 0.22447 0.51208 0.25341 0.51055 0.25569 0.49848 0.20515 0.50815 0.24913 0.50552 0.26252 0.50805 0.23241 0.50598 0.24410 0.50657 0.20609 0.50733 0.23321 0.50601 0.24146 0.48231 0.16888 0.50210 0.24665 0.50644 0.23941 0.50263 0.24823 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 O O O O O O N 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 -0.273297 -0.189537 -0.195663 -0.214454 -0.217041 -0.244022 -0.359854 -0.299327 -0.480113 0.010635 -0.091133 -0.452529 -0.559432 -0.526003 0.190826 0.191864 -0.521907 -0.528527 0.141665 0.153215 0.293963 -0.763816 0.265339 0.251802 0.265551 0.237142 0.263191 0.234506 0.233761 0.296374 0.242725 0.231954 0.259541 0.249915 0.287341 0.259464 0.252530 0.348815 0.251255 0.254144 0.249140 0.00000 -1.80941382e+00 -1.87158386e-01 1.91689942e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5991 -0.4757 0.4872 4.6492 -123.7588 -149.7016 -129.8872 -7.4976 12.2295 -2.6006 10.6904 -15.2524 4.5620 -7.4976 12.2295 -2.6006 -203.3719 12.6010 6.2928 -91.8004 44.4049 73.4693 -43.2727 24.5959 60.4454 -66.8871 -8877.2506 -3153.8832 -875.0943 1157.9312 492.0268 1172.4761 -252.6899 259.8044 -306.7876 -2051.4603 -1609.8730 -645.6221 -226.8479 106.6395 490.7300 0 -1087.7934841 5.96E-9 3.096E-5 7.9480679,-11.3397761,3.3917083,-5.5743089,9.0923553,-1.9335166 C01 [X(C15H19N1O6)] -1.8094138 -0.1871584 0.1916899 @ 0.000005679 0.000070343 0.000003642 -0.000017090 -0.000038890 0.000076787 0.000037904 -0.000029441 -0.000009170 -0.000001800 0.000065330 0.000008837 0.000011089 -0.000030381 -0.000019784 -0.000023895 0.000005473 -0.000054823 -0.000005893 0.000025504 0.000008148 0.000071390 -0.000009249 0.000019782 0.000004487 0.000026825 0.000028776 -0.000024261 0.000033157 0.000091054 -0.000024762 -0.000060940 0.000055966 -0.000028631 0.000029081 -0.000035080 -0.000006687 -0.000063234 0.000018833 -0.000006261 0.000007394 0.000006502 0.000005691 0.000102434 -0.000114840 -0.000013723 -0.000020555 -0.000019950 0.000004261 0.000033463 0.000029688 -0.000008445 0.000018372 0.000009839 0.000021158 -0.000043451 -0.000002620 0.000009504 0.000004193 -0.000001784 0.000026822 -0.000121414 -0.000003853 -0.000040323 0.000031136 -0.000038542 -0.000016476 -0.000001791 0.000026023 -0.000008402 0.000005170 -0.000021553 0.000002409 -0.000020337 -0.000001322 0.000000180 0.000005653 -0.000012015 0.000009784 0.000009145 -0.000029160 -0.000004942 -0.000002861 -0.000007254 0.000005958 0.000009974 -0.000014567 0.000007865 0.000008349 -0.000010182 -0.000008343 0.000001955 -0.000010114 -0.000009031 -0.000008266 -0.000018087 0.000020197 0.000004275 -0.000008251 -0.000012279 -0.000009098 0.000000599 0.000021181 -0.000011206 -0.000005546 0.000011445 -0.000002509 -0.000016803 -0.000019483 -0.000002339 -0.000001077 -0.000004051 -0.000008392 0.000009765 -0.000006729 -0.000027835 0.000046025 -0.000016150 -0.000001405 0.000000525 0.000030651 0.000016366 0.000015584 290.1635999999998 AuxInfo=1/0/N:22,12,14,13,17,18,9,21,11,10,8,16,15,19,20,7,6,3,2,4,5,1/E:(5,6)(14,15)(20,21)/CRV:8.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1,20.1,21.1/rA:41OO1O1O1O1O1NCCCCCCCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s9;;s10;s11;s12;s2s8s13;s3s8s14;s11;s11;s4s7s17;s5s7s18;s1s6;s21;s8;s9;s9;s10;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s7;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000235201 EM64L-G09RevD.01 17-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H19NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.1635999999998 0 1 AuxInfo=1/0/N:22,12,14,13,17,18,9,21,11,10,8,16,15,19,20,7,6,3,2,4,5,1/E:(5,6)(14,15)(20,21)/CRV:8.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1,20.1,21.1/rA:41OO1O1O1O1O1NCCCCCCCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s9;;s10;s11;s12;s2s8s13;s3s8s14;s11;s11;s4s7s17;s5s7s18;s1s6;s21;s8;s9;s9;s10;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s7;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2457.inp" -scrdir="/scratch/" chk=000235201-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 000235201 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 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000262 0.000070 0.113132 0.026920 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.183853e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1790.2230355716 258 604 258 82 82 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 41 41 41 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 0 290.1635999999998 AuxInfo=1/0/N:22,12,14,13,17,18,9,21,11,10,8,16,15,19,20,7,6,3,2,4,5,1/E:(5,6)(14,15)(20,21)/CRV:8.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1,20.1,21.1/rA:41OO1O1O1O1O1NCCCCCCCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s9;;s10;s11;s12;s2s8s13;s3s8s14;s11;s11;s4s7s17;s5s7s18;s1s6;s21;s8;s9;s9;s10;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s7;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.117950 0.000000 5.452117 3.724925 0.000000 8.439631 4.986495 7.083323 0.000000 10.314405 6.388836 6.303737 4.631736 0.000000 2.335073 5.607311 6.666402 7.513118 10.217266 0.000000 9.095751 5.174019 6.241159 2.316747 2.317916 8.639210 0.000000 3.861302 2.437496 2.476929 5.590860 6.512368 4.475776 5.563957 0.000000 2.473968 2.794238 3.615803 6.348574 7.953090 3.299194 6.766603 1.555455 0.000000 1.496035 4.314320 4.157350 7.487676 8.957856 2.765646 7.886974 2.551459 1.537587 0.000000 7.584684 2.853051 4.377400 3.719036 3.720965 7.749063 2.831330 3.985258 5.113480 6.468086 0.000000 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1.416958 5.095338 6.056576 7.282469 2.566187 8.083108 3.189419 7.426871 4.034455 6.155235 1.523502 2.956882 0.000000 9.427828 5.273862 5.757778 3.655330 1.258624 9.301576 1.414985 5.662945 7.019142 8.141535 2.568398 8.509282 3.182815 7.459416 4.641436 6.131463 2.958963 1.525251 2.544647 0.000000 1.404632 5.669177 6.547593 8.341370 10.783189 1.252033 9.325059 4.601599 3.198650 2.465735 8.088235 3.687677 7.005859 4.948156 5.657224 5.358067 8.034497 9.481563 8.452766 9.852420 0.000000 2.403447 6.758674 7.798374 9.589579 12.203820 2.466902 10.692571 5.969671 4.477708 3.792901 9.341134 4.778886 8.344935 6.192230 6.927929 6.660323 9.239358 10.784601 9.741818 11.232551 1.511860 0.000000 4.189961 3.194916 3.080581 5.148939 6.211797 4.319680 5.182042 1.113565 2.183090 2.807283 4.199987 3.420677 2.778897 2.868172 2.160582 2.138886 4.591579 5.252303 4.793070 5.438624 4.712071 6.181979 0.000000 2.681188 2.618924 3.687972 6.919018 8.387175 3.962979 7.275906 2.185269 1.104816 2.175479 5.254457 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3.820218 4.767883 4.243652 3.813815 4.337229 2.514355 8.046066 0.000000 2.619375 4.902049 3.685401 8.952190 9.614996 4.730380 8.948736 3.421706 2.803685 2.164829 7.065494 1.105903 5.779273 2.192518 4.604971 2.878642 7.782558 8.195437 8.493399 8.880958 4.015170 4.872746 4.090282 2.613969 3.803261 3.096779 6.946058 1.781579 0.000000 6.673088 3.062402 2.359882 5.142710 4.161517 7.249653 4.005932 2.861525 4.312875 5.355102 2.194897 5.392531 1.110837 4.336904 2.111787 2.882418 3.527557 2.724282 4.119124 3.455713 7.449050 8.787358 3.134279 4.531259 4.764150 5.583192 2.562464 6.365086 5.603677 0.000000 6.518910 3.218020 3.535720 3.665885 3.805641 6.511805 2.889767 2.783193 4.175467 5.197961 2.212594 5.637170 1.109565 4.723922 2.161800 3.463389 2.808337 2.900000 2.862321 2.957959 6.994679 8.413600 2.485007 4.733318 4.283403 5.122360 3.092176 6.537963 6.101150 1.767799 0.000000 4.165821 5.305346 3.059252 7.763118 7.842214 5.083760 7.425627 2.913137 3.430242 2.813932 6.392550 2.183530 4.851331 1.110812 4.330790 2.142063 7.135510 7.174307 7.334982 7.378077 5.090967 6.427966 2.737365 4.094482 4.257386 2.668175 6.737695 2.485263 3.099852 4.589513 4.648111 0.000000 4.621584 5.519069 2.542937 8.821838 8.393212 6.168954 8.254998 3.525520 3.968398 3.494764 6.728950 2.207833 5.280874 1.102704 4.714237 2.147359 7.732133 7.459612 8.203039 7.949818 5.849513 6.986305 3.857716 4.179072 5.016346 3.858985 6.828277 2.573016 2.518297 4.741386 5.411709 1.785935 0.000000 8.667207 3.881581 6.448998 2.938897 4.571327 8.420241 2.997679 5.542746 6.320851 7.770088 2.188639 8.512840 3.517527 7.991129 4.106524 6.557393 1.108899 2.815530 2.134810 3.362570 8.885644 10.009853 5.665655 6.437361 5.981572 7.921934 2.435110 9.547550 8.655973 4.361186 3.863078 8.188292 8.688371 0.000000 6.992239 2.621837 5.568565 2.626969 5.212130 6.651897 3.354241 4.127227 4.721037 6.149342 2.208224 7.042839 2.783186 6.696750 2.848895 5.378842 1.101405 3.500014 2.139270 3.963997 7.139198 8.282238 4.224275 4.945261 4.268982 6.270796 2.556650 8.046653 7.249828 3.842158 3.046460 6.872075 7.520186 1.769730 0.000000 9.055009 4.686581 4.590481 5.207318 2.613225 9.454781 3.346308 5.242638 6.625139 7.779926 2.214460 7.853813 2.765591 6.751989 4.141989 5.326314 3.505553 1.103261 3.960680 2.131736 9.744653 11.059362 5.396786 6.756741 6.898737 7.966658 2.589922 8.823149 8.005496 2.468009 3.191127 6.942311 7.030446 3.844104 4.377743 0.000000 9.753392 4.915000 5.961034 4.572421 2.933515 9.911331 2.996425 6.085102 7.280320 8.608310 2.186841 8.930257 3.506580 8.017710 4.723047 6.529119 2.814807 1.109121 3.361539 2.134353 10.274681 11.518943 6.239313 7.363631 7.316949 8.796207 2.447140 9.952855 9.047190 3.707496 3.933490 8.223853 8.434478 2.651442 3.836554 1.774772 0.000000 9.638543 6.056012 6.941856 2.500124 2.503135 9.006611 1.028313 6.209735 7.404561 8.414834 3.840966 9.045060 4.210321 8.128004 5.409358 6.976837 3.416174 3.415596 2.084145 2.082599 9.788115 11.180164 5.674441 8.012641 7.165336 8.103939 4.893200 9.861428 9.594347 4.803408 3.540706 7.825194 8.795020 3.885400 4.177450 4.168073 3.884906 0.000000 3.117872 6.700337 8.250836 9.413222 12.331306 2.823654 10.685349 6.289225 4.772123 4.417773 9.319017 5.537903 8.476125 6.890369 7.038906 7.153858 9.077255 10.811320 9.626700 11.291918 2.145996 1.104220 6.539763 4.789928 4.328709 4.683166 9.257174 5.679523 5.559164 9.018662 8.590990 7.166854 7.730521 9.759706 8.059709 11.172743 11.465767 11.194590 0.000000 2.433990 6.954663 7.736672 10.259286 12.591953 3.341629 11.208831 6.183661 4.677862 3.929644 9.637145 4.612450 8.618934 6.121456 7.161286 6.670200 9.679117 11.073497 10.298341 11.632280 2.169961 1.099154 6.543248 4.580054 4.652416 4.380271 9.525748 4.547032 4.496092 8.952457 8.790521 6.499999 6.783426 10.434338 8.750715 11.262296 11.800792 11.756975 1.799613 0.000000 3.171681 7.706142 8.588607 10.184278 12.883774 2.779950 11.350450 6.743661 5.324064 4.468263 10.189044 5.406093 9.146129 6.799392 7.785960 7.405849 10.040750 11.603175 10.422804 11.950080 2.147629 1.103446 6.818852 5.558607 5.056417 4.477762 10.247946 5.208336 5.625345 9.594381 9.113289 6.897082 7.582055 10.842255 9.090599 11.887766 12.371860 11.763144 1.776398 1.803940 0.000000 C15H19NO6 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 0 290.1635999999998 AuxInfo=1/0/N:22,12,14,13,17,18,9,21,11,10,8,16,15,19,20,7,6,3,2,4,5,1/E:(5,6)(14,15)(20,21)/CRV:8.3,12.3,13.3,14.3,15.3,17.1,18.1,19.1,20.1,21.1/rA:41OO1O1O1O1O1NCCCCCCCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s1s9;;s10;s11;s12;s2s8s13;s3s8s14;s11;s11;s4s7s17;s5s7s18;s1s6;s21;s8;s9;s9;s10;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s7;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4823001 0.1220336 0.1070348 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= 14535 NPrTT= 74439 LenC2= 12081 LenP2D= 37947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.39D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 248 248 248 249 249 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1087.21676031630 -1087.35680697046 -0.140046654158 -1087.56194593667 -0.205138966205 -1086.39539960801 1.166546328656 -1087.70292577063 -1.307526162618 -1087.77265544717 -0.069729676542 -1087.79203938911 -0.019383941940 -1087.79305884052 -0.001019451409 -1087.79320405924 -0.000145218724 -1087.79322709722 -0.000023037979 -1087.79343496732 -0.000207870099 -1087.79343451328 0.000000454037 -1087.79343526430 -0.000000751021 -1087.79343533240 -0.000000068092 -1087.79343536065 -0.000000028255 -1087.79343536209 -0.000000001439 -1087.79343536229 -0.000000000197 -1087.79343536233 -0.000000000040 -1087.79343536 18 1.082783917892e+03 -6.123062746628e+03 2.162262357801e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072874. IVT= 221848 IEndB= 221848 NGot= 939524096 MDV= 381138083 LenX= 381138083 LenY= 381071078 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566863181. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 2.60D+02 7.45D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 1.32D+02 3.18D+00. 123 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 3.96D-01 4.79D-02. 123 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 2.14D-04 1.65D-03. 82 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 2.91D-08 1.29D-05. 6 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 2.34D-12 1.68D-07. 3 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 7.11D-16 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 5.13D-15 Solved reduced A of dimension 583 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.872 -22.767 185.826 4.881 -2.268 145.601 290.683 -59.138 357.460 18.401 3.866 284.513 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3750.500S 2017-12-17T20:19:22.000+01:00 -18.81672 -18.78802 -18.78012 -18.77026 -18.76471 -18.76416 -14.05826 -10.04136 -10.03142 -10.03058 -10.02268 -10.01308 -9.97948 -9.94911 -9.93767 -9.93415 -9.92913 -9.92807 -9.92442 -9.92407 -9.92242 -9.91661 -1.01705 -0.98595 -0.98540 -0.97586 -0.96872 -0.94083 -0.86522 -0.78880 -0.77279 -0.72973 -0.70931 -0.68907 -0.68645 -0.67110 -0.61269 -0.59210 -0.58126 -0.57267 -0.53708 -0.52302 -0.51438 -0.48662 -0.46194 -0.45637 -0.45056 -0.44479 -0.44041 -0.43570 -0.43320 -0.42683 -0.41719 -0.41082 -0.40526 -0.40382 -0.39827 -0.38740 -0.38501 -0.37681 -0.37566 -0.37411 -0.37079 -0.36415 -0.34993 -0.34105 -0.33783 -0.33423 -0.33192 -0.32647 -0.32407 -0.32320 -0.31633 -0.31346 -0.30468 -0.26743 -0.25675 -0.23832 -0.23774 -0.23150 -0.22220 -0.21959 -0.09870 -0.08724 -0.08281 -0.05636 -0.02578 0.03317 0.05422 0.06037 0.07282 0.07654 0.08855 0.09553 0.09726 0.10343 0.10488 0.10739 0.11312 0.11754 0.12500 0.12651 0.13079 0.13222 0.13801 0.14044 0.14739 0.14977 0.15260 0.15454 0.16387 0.16477 0.17269 0.17668 0.18247 0.18404 0.18767 0.18979 0.19654 0.19775 0.20499 0.22123 0.22893 0.23381 0.24442 0.24658 0.25401 0.25455 0.25811 0.26694 0.27564 0.28286 0.29079 0.29628 0.29847 0.31276 0.31475 0.31757 0.32697 0.33601 0.33895 0.34853 0.35306 0.36364 0.36857 0.37785 0.38404 0.39110 0.39953 0.40287 0.41492 0.42065 0.42852 0.43020 0.44563 0.44663 0.45001 0.46088 0.46851 0.47664 0.48922 0.49126 0.49402 0.50034 0.50617 0.52256 0.52881 0.53623 0.54971 0.56183 0.57201 0.57996 0.60303 0.61925 0.63500 0.65079 0.67660 0.68651 0.71253 0.71688 0.73259 0.74385 0.74537 0.75577 0.77323 0.78289 0.78723 0.79268 0.81708 0.82744 0.84046 0.85086 0.86320 0.87335 0.88062 0.88343 0.88990 0.89094 0.89818 0.93247 0.93401 0.94544 0.95210 0.97315 0.98798 0.99600 1.01009 1.01764 1.04850 1.05655 1.06111 1.09747 1.10107 1.11191 1.12156 1.13824 1.14652 1.16888 1.19123 1.20900 1.24281 1.24559 1.25509 1.32432 1.32872 1.34390 1.35055 1.38026 1.45799 1.50451 1.60702 1.63582 1.64666 1.68569 1.70211 1.74264 22.33934 22.36387 22.38905 22.43988 22.48982 22.51173 22.55064 22.59045 22.59797 22.63130 22.63230 22.63331 22.64074 22.67307 22.68345 31.45179 41.49501 41.51133 41.51555 41.52421 41.53582 41.53662 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 O O O O O O N 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 -0.273363 -0.189459 -0.195723 -0.214472 -0.217043 -0.244092 -0.359756 -0.298901 -0.480203 0.010587 -0.091278 -0.452441 -0.559192 -0.526108 0.190538 0.191913 -0.522100 -0.528409 0.141747 0.153123 0.294096 -0.763774 0.265209 0.251807 0.265521 0.237176 0.263192 0.234482 0.233757 0.296335 0.242663 0.231985 0.259562 0.249932 0.287403 0.259472 0.252515 0.348789 0.251235 0.254135 0.249135 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 O O O O O O N C C C C C C C C C C C C C C C -0.273363 -0.189459 -0.195723 -0.214472 -0.217043 -0.244092 -0.010966 -0.033692 0.037125 0.247764 0.171914 0.015799 -0.020194 -0.034560 0.190538 0.191913 0.015236 -0.016421 0.141747 0.153123 0.294096 -0.009269 0.00000 1.63449067e+00 7.66826130e-01 2.93850952e-01 2.04871940e+02 -2.27671055e+01 1.85825578e+02 4.88132156e+00 -2.26787849e+00 1.45601062e+02 -34.0748 -5.7811 -0.0008 -0.0005 0.0004 2.1828 6.9654 13.1080 20.5135 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -34.0627 12.0830 20.4442 36.1375 41.6311 54.4300 62.0951 69.0810 90.0594 107.7257 128.6800 139.1508 159.5028 184.1845 213.6170 228.0643 255.1300 274.0486 307.4348 337.4356 343.2056 376.7893 402.1721 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