Gaussian 09 GINC-KIMIK2034 CBGUSER 000126161 EM64L-G09RevD.01 1-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 321.13736099999977 1 1 AuxInfo=1/0/N:22,10,11,12,20,19,9,13,21,18,17,15,14,16,23,8,7,4,6,2,5,3,1/E:(2,3,4)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.1,19.1,23.4/rA:44P4OOOOO1O1N4CCCCCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;;;s8;s8;s8;s8;s2s9;;s3;s5s14;s14;s15s16;s14;s15s19;s17;s17;s5s7s21;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s18;s19;s20;s21;s22;s22;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29485.inp" -scrdir="/scratch/" chk=000126161.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000126161 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 31 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 1 1 30.9737634 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 1.0078250 1.0078250 1 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 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 (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 1 1 1 1 2 3 4 5 5 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 17 17 18 19 19 20 21 21 22 22 22 2 3 4 6 13 15 44 16 23 23 9 10 11 12 13 24 25 26 27 28 29 30 31 32 33 34 35 36 16 17 19 18 20 18 21 22 37 20 38 39 23 40 41 42 43 1.6193 1.6201 1.6198 1.5023 1.4171 1.3605 0.9809 1.4092 1.3861 1.226 1.4847 1.5349 1.5347 1.5347 1.516 1.0969 1.0969 1.0925 1.0947 1.0938 1.0949 1.0926 1.0939 1.094 1.0939 1.094 1.0908 1.0919 1.3956 1.4691 1.4013 1.3909 1.3939 1.3961 1.3406 1.5007 1.0839 1.3996 1.0869 1.0869 1.4726 1.0859 1.0953 1.0952 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 16 9 9 9 10 10 11 8 8 8 13 13 24 8 8 8 26 26 27 8 8 8 29 29 30 8 8 8 32 32 33 2 2 2 9 9 35 16 16 17 3 3 18 5 5 14 14 14 21 15 15 16 14 14 20 15 15 19 17 17 23 17 17 17 41 41 42 5 5 7 1 1 1 1 1 1 2 3 4 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 3 4 6 4 6 6 13 15 44 23 10 11 12 11 12 12 13 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 9 35 36 35 36 36 17 19 19 18 20 20 14 18 18 21 22 22 16 37 37 20 38 38 19 39 39 23 40 40 41 42 43 42 43 43 7 21 21 105.362 103.8683 115.0294 102.9893 114.7651 113.492 120.1202 125.1935 118.8406 121.536 110.7828 110.7736 110.788 108.1285 108.1214 108.1395 109.277 109.0156 108.8663 111.1616 110.9317 107.5316 110.0313 108.029 108.4022 108.7627 111.4247 110.1309 108.0153 110.1142 108.4801 108.5238 110.0337 111.6092 108.0725 108.0687 108.8424 110.6116 110.582 110.5754 109.5663 106.8326 106.9164 112.3492 112.0233 108.8798 118.619 117.634 123.747 120.1374 120.0826 119.7799 121.1283 116.581 122.2907 118.9558 119.9097 121.1345 119.1959 122.5905 118.2127 120.7397 121.328 117.9323 120.3598 120.1852 119.455 123.0663 120.9314 116.0023 110.8107 110.8033 111.8995 108.9236 107.1239 107.117 122.0666 116.6947 121.2387 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 6 2 4 6 2 3 6 1 1 1 1 1 23 23 16 16 10 10 10 11 11 11 12 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 8 8 8 24 24 24 25 25 25 17 17 19 19 16 16 19 19 16 16 17 17 3 3 20 20 3 3 18 18 5 5 14 14 14 14 22 22 14 14 14 21 21 21 14 14 38 38 17 17 40 40 1 1 1 1 1 1 1 1 1 2 2 2 3 3 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 2 2 2 3 3 3 4 4 4 13 13 13 15 15 16 16 23 23 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 22 22 20 20 20 20 23 23 23 23 13 13 13 15 15 15 44 44 44 9 35 36 18 20 14 18 7 21 13 24 25 13 24 25 13 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 2 35 36 2 35 36 2 35 36 5 18 5 18 21 22 21 22 20 38 20 38 16 37 16 37 19 39 19 39 15 37 15 37 23 40 23 40 41 42 43 41 42 43 15 39 15 39 5 7 5 7 -52.5725 55.3617 -179.9979 -67.5897 -176.1603 59.9954 80.6512 -169.6554 -44.974 179.9998 58.0519 -58.3953 0.0187 179.9997 0.0092 179.9854 179.9841 0.0055 -61.255 60.4166 177.4478 58.7391 -179.5893 -62.5581 178.7504 -59.578 57.4532 71.2896 -170.1095 -50.7867 -50.273 68.3278 -172.3494 -167.1346 -48.5338 70.7891 168.3156 -73.3329 49.0731 -70.1161 48.2354 170.6414 46.7338 165.0853 -72.5088 -60.1386 59.5951 179.7231 178.2888 -61.9775 58.1506 61.4343 -178.832 -58.7039 -178.4411 -59.8595 63.0768 61.1926 179.7742 -57.2895 -58.4049 60.1767 -176.8869 -0.0141 -179.9889 179.973 -0.0018 0.0039 -179.9931 -179.9824 0.0206 0.0003 -179.9796 179.9868 0.0069 179.9977 0.3398 0.0166 -179.6413 -179.9993 -0.0159 -0.0182 179.9652 -179.9826 -0.3097 -0.0067 179.6662 0.0112 179.9937 -179.9918 -0.0093 60.508 -60.5257 179.998 -119.489 119.4774 0.0011 0.0097 -179.9739 179.9902 0.0067 -0.016 -179.9948 -179.9993 0.0219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 264 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 44 44 44 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= 17020 NPrTT= 85623 LenC2= 14229 LenP2D= 43301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.53D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00124 0.00202 0.00236 0.00277 0.00480 0.00648 0.01010 0.01302 0.01482 0.01691 0.01697 0.01825 0.02051 0.02064 0.02087 0.02129 0.02140 0.02176 0.02189 0.02291 0.02489 0.03174 0.03751 0.04487 0.04821 0.04996 0.05141 0.05259 0.05579 0.05744 0.05759 0.05778 0.05801 0.05816 0.05828 0.06723 0.07146 0.07228 0.08884 0.09068 0.11104 0.11710 0.12679 0.13273 0.14009 0.14523 0.14800 0.14929 0.15541 0.15734 0.15986 0.15992 0.15999 0.16000 0.16001 0.16004 0.16010 0.16027 0.16041 0.16042 0.16077 0.16133 0.16308 0.16333 0.16745 0.17456 0.21081 0.22443 0.22573 0.23426 0.23554 0.24084 0.24357 0.24605 0.24959 0.25077 0.25350 0.26003 0.27458 0.29036 0.29110 0.29657 0.31486 0.32176 0.32420 0.34029 0.34076 0.34154 0.34181 0.34203 0.34270 0.34291 0.34348 0.34363 0.34373 0.34386 0.34408 0.34437 0.34541 0.34609 0.34727 0.34783 0.35160 0.35180 0.35287 0.35575 0.37058 0.37826 0.40947 0.41972 0.42033 0.43083 0.44170 0.45450 0.45892 0.46486 0.47099 0.47384 0.47765 0.50797 0.51243 0.56159 0.62716 0.69472 0.91959 RFO step: Lambda=-7.95426860D-08. 1 2 0.00120721 0.00000064 0.00000028 0.00000007 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 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 3.27986 3.31483 3.22072 2.97089 2.78653 2.68224 1.87234 2.64065 2.78725 2.35004 2.91766 2.88612 2.89756 2.89658 2.91845 2.08344 2.08316 2.07866 2.07990 2.08028 2.08031 2.07760 2.08262 2.07966 2.07988 2.07960 2.09298 2.08458 2.69128 2.76747 2.69497 2.65755 2.67680 2.65662 2.61731 2.85356 2.06128 2.65539 2.06721 2.06470 2.74963 2.06598 2.09013 2.09051 2.08049 1.84321 1.73188 1.96283 1.70426 2.06291 2.10993 2.15056 2.19985 2.04678 2.10984 1.92949 1.93940 1.87664 1.92045 1.90723 1.88944 2.01944 1.86929 1.85943 1.92077 1.90006 1.89040 1.91108 1.90077 1.90503 1.91004 1.91977 1.91701 1.89107 1.91265 1.91617 1.91136 1.91815 1.91429 1.90085 1.90628 1.90111 1.92130 1.91427 1.91978 1.76442 1.92768 1.90996 1.96987 1.97647 1.91050 2.06514 2.04266 2.17539 2.12193 2.04172 2.11556 2.13303 2.01529 2.13436 2.07749 2.09532 2.11037 2.07020 2.13143 2.08114 2.12575 2.08408 2.07330 2.07536 2.08471 2.12311 2.16735 2.11055 2.00496 1.93787 1.94173 1.94392 1.86863 1.88475 1.88393 2.01638 2.00883 2.25786 -0.87758 0.87966 3.13202 -0.99779 -2.77559 1.21635 2.84821 -1.56279 0.69711 2.92337 0.83393 -1.27047 0.66251 -2.57361 -0.00074 3.10733 -3.05195 0.07498 -0.97496 1.17372 -3.08944 1.16274 -2.97176 -0.95174 -3.05566 -0.90698 1.11305 1.13296 -3.06228 -0.96946 -1.01578 1.07217 -3.11819 -3.08812 -1.00017 1.09265 3.05028 -1.14824 0.95532 -1.08999 0.99468 3.09824 0.99324 3.07791 -1.10172 -1.04106 1.05777 -3.12828 -3.13595 -1.03712 1.06002 1.05569 -3.12867 -1.03153 -2.78530 -0.72628 1.45673 1.37654 -2.84762 -0.66461 -0.69283 1.36619 -2.73398 -0.06685 3.11055 3.07644 -0.02934 0.05554 -3.08802 -3.08789 0.05173 -0.02232 3.13137 3.12109 -0.00841 2.97457 -0.19809 -0.06852 3.04201 -3.02815 0.11044 0.01928 -3.12531 -3.03396 0.13779 0.07408 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0.00005 0.00017 -0.00003 -0.00020 0.00006 0.00008 0.00007 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00003 0.00000 -0.00004 0.00001 -0.00002 0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00005 -0.00008 0.00009 0.00017 -0.00033 0.00013 -0.00016 -0.00023 0.00015 -0.00003 -0.00004 0.00014 0.00002 -0.00004 -0.00003 -0.00005 0.00003 -0.00002 0.00014 0.00000 -0.00011 -0.00004 0.00003 0.00000 0.00001 -0.00002 -0.00003 0.00001 -0.00008 -0.00005 0.00007 0.00006 0.00004 -0.00004 -0.00005 0.00002 0.00003 0.00001 0.00001 -0.00001 0.00004 0.00010 -0.00010 0.00002 -0.00007 0.00001 0.00003 0.00000 -0.00003 0.00021 -0.00028 0.00008 -0.00004 -0.00002 0.00005 0.00001 -0.00002 0.00001 -0.00012 0.00005 0.00008 -0.00004 0.00006 -0.00002 0.00000 0.00005 -0.00004 0.00000 0.00002 -0.00003 0.00003 -0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00005 -0.00001 0.00006 0.00038 0.00054 0.00070 0.00076 0.00079 0.00068 -0.00041 -0.00033 -0.00054 0.00036 0.00028 0.00026 -0.00174 -0.00168 0.00009 0.00002 0.00008 0.00015 0.00008 0.00008 0.00009 0.00010 0.00010 0.00011 0.00012 0.00012 0.00013 -0.00013 -0.00013 -0.00011 -0.00025 -0.00025 -0.00024 -0.00015 -0.00014 -0.00013 -0.00026 -0.00027 -0.00030 -0.00024 -0.00025 -0.00028 -0.00033 -0.00034 -0.00037 -0.00032 -0.00033 -0.00032 -0.00027 -0.00027 -0.00027 -0.00017 -0.00018 -0.00017 -0.00021 -0.00006 -0.00009 -0.00020 -0.00006 -0.00008 -0.00008 0.00006 0.00004 -0.00027 -0.00019 -0.00026 -0.00018 0.00020 0.00019 0.00019 0.00019 -0.00007 0.00010 -0.00007 0.00011 -0.00008 0.00007 -0.00012 0.00002 -0.00019 -0.00014 -0.00012 -0.00008 0.00035 0.00021 0.00027 0.00014 0.00006 0.00004 0.00006 0.00004 -0.00066 -0.00069 -0.00064 -0.00066 -0.00069 -0.00065 0.00022 0.00018 0.00004 0.00000 -0.00022 -0.00014 -0.00020 -0.00013 3.27992 3.31500 3.22054 2.97075 2.78669 2.68242 1.87233 2.64070 2.78742 2.35002 2.91747 2.88618 2.89764 2.89665 2.91847 2.08345 2.08316 2.07866 2.07989 2.08028 2.08030 2.07759 2.08263 2.07964 2.07989 2.07960 2.09299 2.08458 2.69130 2.76747 2.69495 2.65755 2.67676 2.65663 2.61729 2.85357 2.06131 2.65541 2.06721 2.06469 2.74961 2.06599 2.09011 2.09051 2.08049 1.84326 1.73179 1.96293 1.70443 2.06257 2.11007 2.15040 2.19962 2.04693 2.10981 1.92945 1.93954 1.87666 1.92041 1.90720 1.88938 2.01948 1.86927 1.85957 1.92076 1.89996 1.89036 1.91111 1.90077 1.90504 1.91002 1.91974 1.91701 1.89099 1.91260 1.91624 1.91142 1.91819 1.91425 1.90080 1.90629 1.90114 1.92131 1.91428 1.91977 1.76446 1.92778 1.90987 1.96989 1.97640 1.91051 2.06517 2.04266 2.17535 2.12214 2.04144 2.11564 2.13300 2.01527 2.13441 2.07750 2.09530 2.11038 2.07009 2.13147 2.08122 2.12571 2.08413 2.07328 2.07536 2.08475 2.12307 2.16735 2.11057 2.00493 1.93790 1.94172 1.94391 1.86865 1.88475 1.88391 2.01633 2.00882 2.25792 -0.87720 0.88021 3.13272 -0.99703 -2.77480 1.21704 2.84780 -1.56312 0.69657 2.92373 0.83420 -1.27021 0.66077 -2.57528 -0.00065 3.10735 -3.05187 0.07512 -0.97488 1.17380 -3.08935 1.16284 -2.97167 -0.95163 -3.05554 -0.90686 1.11318 1.13283 -3.06240 -0.96957 -1.01603 1.07192 -3.11843 -3.08827 -1.00032 1.09252 3.05002 -1.14851 0.95502 -1.09023 0.99443 3.09795 0.99291 3.07757 -1.10209 -1.04138 1.05744 -3.12860 -3.13621 -1.03740 1.05975 1.05552 -3.12884 -1.03170 -2.78551 -0.72635 1.45665 1.37634 -2.84768 -0.66469 -0.69291 1.36625 -2.73394 -0.06711 3.11037 3.07618 -0.02953 0.05574 -3.08783 -3.08770 0.05192 -0.02240 3.13147 3.12102 -0.00830 2.97449 -0.19803 -0.06864 3.04203 -3.02834 0.11030 0.01916 -3.12538 -3.03361 0.13800 0.07435 -3.03722 0.02373 3.13615 -3.11588 -0.00345 1.02901 -1.05034 3.13016 -2.11460 2.08924 -0.01344 0.02746 -3.11112 -3.12634 0.01828 -0.08769 3.03686 3.08148 -0.07715 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000013 0.004123 0.001207 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.223762e-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 1 1 1 1 2 3 4 5 5 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 17 17 18 19 19 20 21 21 22 22 22 2 3 4 6 13 15 44 16 23 23 9 10 11 12 13 24 25 26 27 28 29 30 31 32 33 34 35 36 16 17 19 18 20 18 21 22 37 20 38 39 23 40 41 42 43 1.7356 1.7541 1.7043 1.5721 1.4746 1.4194 0.9908 1.3974 1.4749 1.2436 1.544 1.5273 1.5333 1.5328 1.5444 1.1025 1.1024 1.1 1.1006 1.1008 1.1009 1.0994 1.1021 1.1005 1.1006 1.1005 1.1076 1.1031 1.4242 1.4645 1.4261 1.4063 1.4165 1.4058 1.385 1.51 1.0908 1.4052 1.0939 1.0926 1.455 1.0933 1.106 1.1062 1.1009 -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 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 2 2 2 3 3 4 1 1 1 16 9 9 9 10 10 11 8 8 8 13 13 24 8 8 8 26 26 27 8 8 8 29 29 30 8 8 8 32 32 33 2 2 2 9 9 35 16 16 17 3 3 18 5 5 14 14 14 21 15 15 16 14 14 20 15 15 19 17 17 23 17 17 17 41 41 42 5 5 7 1 1 1 1 1 1 2 3 4 5 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 3 4 6 4 6 6 13 15 44 23 10 11 12 11 12 12 13 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 9 35 36 35 36 36 17 19 19 18 20 20 14 18 18 21 22 22 16 37 37 20 38 38 19 39 39 23 40 40 41 42 43 42 43 43 7 21 21 105.6081 99.2292 112.4621 97.6469 118.1958 120.8902 123.2181 126.0423 117.2717 120.8847 110.5518 111.1197 107.5234 110.0339 109.2761 108.2569 115.7057 107.1025 106.5376 110.0519 108.8656 108.3119 109.4965 108.9062 109.1503 109.4372 109.9947 109.8364 108.3504 109.5866 109.7883 109.5128 109.9017 109.6805 108.9105 109.2216 108.9253 110.0823 109.6796 109.9954 101.094 110.4479 109.4328 112.8654 113.2433 109.4635 118.3239 117.0356 124.6404 121.5779 116.982 121.2128 122.2138 115.4675 122.2896 119.0314 120.0531 120.9154 118.614 122.1217 119.2407 121.7963 119.4087 118.7915 118.9094 119.4449 121.6455 124.1799 120.9255 114.8756 111.0317 111.2531 111.3784 107.0646 107.9883 107.9413 115.53 115.0974 129.3661 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 6 2 4 6 2 3 6 1 1 1 1 1 23 23 16 16 10 10 10 11 11 11 12 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 8 8 8 24 24 24 25 25 25 17 17 19 19 16 16 19 19 16 16 17 17 3 3 20 20 3 3 18 18 5 5 14 14 14 14 22 22 14 14 14 21 21 21 14 14 38 38 17 17 40 1 1 1 1 1 1 1 1 1 2 2 2 3 3 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 2 2 2 3 3 3 4 4 4 13 13 13 15 15 16 16 23 23 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 22 22 20 20 20 20 23 23 23 13 13 13 15 15 15 44 44 44 9 35 36 18 20 14 18 7 21 13 24 25 13 24 25 13 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 2 35 36 2 35 36 2 35 36 5 18 5 18 21 22 21 22 20 38 20 38 16 37 16 37 19 39 19 39 15 37 15 37 23 40 23 40 41 42 43 41 42 43 15 39 15 39 5 7 5 -50.2816 50.401 179.4516 -57.1692 -159.0295 69.6919 163.1902 -89.5415 39.9415 167.4966 47.7804 -72.7926 37.959 -147.4568 -0.0423 178.0368 -174.8637 4.2959 -55.8611 67.2493 -177.0117 66.62 -170.2696 -54.5306 -175.0766 -51.9662 63.7728 64.9138 -175.4555 -55.5457 -58.1998 61.4309 -178.6594 -176.9364 -57.3057 62.604 174.7682 -65.7893 54.7357 -62.4516 56.9908 177.5158 56.9085 176.351 -63.124 -59.6482 60.6056 -179.2373 -179.6765 -59.4227 60.7344 60.4868 -179.2593 -59.1022 -159.5862 -41.613 83.4646 78.87 -163.1568 -38.0792 -39.6962 78.277 -156.6454 -3.8301 178.2214 176.2672 -1.6812 3.1823 -176.9304 -176.9231 2.9642 -1.279 179.4141 178.8252 -0.4818 170.4302 -11.3498 -3.926 174.2941 -173.5005 6.3279 1.1048 -179.0668 -173.8331 7.8945 4.2444 -174.028 1.3563 179.6863 -178.53 -0.2001 58.9955 -60.1406 179.3819 -121.1193 119.7446 -0.7329 1.5605 -178.2639 -179.1284 1.0472 -5.0115 174.0077 176.5676 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 321.13736099999977 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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 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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74216 1.22744 0.95261 1.02742 1.03139 0.12485 1.83234 1.83168 1.83127 0.16436 0.16488 0.16523 0.59830 0.58429 0.57706 0.26316 0.27116 0.24673 1.13219 0.85954 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0.21406 0.51167 0.21341 0.50924 0.24076 0.51058 0.25425 0.51105 0.23416 0.45769 0.10648 20.6659 10.2793 -7.8201 24.3700 -29.6309 -118.8295 -144.9020 34.8765 21.9654 -5.9333 68.1566 -21.0421 -47.1145 34.8765 21.9654 -5.9333 343.0036 119.5123 -69.0001 122.3897 156.9048 -87.4676 19.4229 17.5170 -12.7290 2.4435 -6007.0189 -2583.3139 -1529.9681 624.7935 313.2444 257.0348 27.7998 111.7694 34.1316 -1249.6825 -1695.8734 -754.1646 -215.0242 63.8575 146.2216 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.13736099999977 AuxInfo=1/0/N:22,10,11,12,20,19,9,13,21,18,17,15,14,16,23,8,7,4,6,2,5,3,1/E:(2,3,4)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.1,19.1,23.4/rA:44P4OOOOO1O1N4CCCCCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;;;s8;s8;s8;s8;s2s9;;s3;s5s14;s14;s15s16;s14;s15s19;s17;s17;s5s7s21;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s18;s19;s20;s21;s22;s22;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.735630 0.000000 1.754130 2.779870 0.000000 1.704333 2.620310 2.603338 0.000000 5.503240 4.821664 4.825008 6.797452 0.000000 1.572125 2.751191 2.855610 2.850881 6.105547 0.000000 7.719864 6.817687 7.112753 8.975780 2.302830 8.272290 0.000000 5.314574 3.747188 5.480992 5.704648 4.521308 6.450556 5.484651 0.000000 4.014250 2.331490 4.539936 4.537101 4.480731 5.028378 5.893749 1.543961 0.000000 5.867977 4.436796 6.025263 5.814523 5.821277 7.169083 6.787447 1.527269 2.524275 0.000000 5.524895 4.218705 5.219437 6.092657 3.452519 6.697789 4.360432 1.533324 2.537897 2.507612 0.000000 6.462428 4.784014 6.783880 6.978715 5.031292 7.393118 5.447217 1.532804 2.481621 2.495529 2.484583 0.000000 2.826814 1.474569 3.287108 3.104919 4.772274 4.135495 6.590523 2.614848 1.544378 3.051281 3.170971 3.909387 0.000000 5.542959 5.608975 4.254283 6.761930 2.470355 6.099644 4.149545 6.267290 6.058172 7.284623 5.107193 7.144562 5.724627 0.000000 2.832223 3.372226 1.419378 3.964992 3.660067 3.638117 5.941405 5.408495 4.676344 6.187405 4.807187 6.608202 3.760614 2.841702 0.000000 4.702380 4.438624 3.727836 5.992201 1.397372 5.329922 3.580662 4.992330 4.709304 6.124673 3.966057 5.823492 4.539373 1.424166 2.418197 0.000000 6.966421 6.902036 5.716571 8.204764 2.867089 7.463362 3.682435 7.061226 7.060855 8.128671 5.760885 7.747194 6.936617 1.464482 4.304468 2.480336 0.000000 3.306091 3.132886 2.466353 4.606599 2.370318 4.057290 4.669956 4.491485 3.867256 5.525059 3.808862 5.514329 3.399837 2.478638 1.406316 1.405821 3.791269 0.000000 5.223186 5.707097 3.702860 6.299308 3.734415 5.766328 5.566516 6.952949 6.586637 7.801637 5.901703 8.018139 5.923513 1.426119 2.430110 2.430731 2.559856 2.824805 0.000000 4.024623 4.775492 2.417752 4.994425 4.208430 4.646466 6.333358 6.597750 6.018443 7.325218 5.785665 7.799784 5.099649 2.473880 1.416501 2.814966 3.840463 2.459437 1.405173 0.000000 7.508946 7.135228 6.463240 8.791283 2.472487 8.013000 2.441119 6.726013 6.896276 7.894280 5.409242 7.162709 7.075034 2.455944 5.081247 2.813477 1.385022 4.217949 3.790411 4.927309 0.000000 8.037053 8.184974 6.643397 9.215474 4.376928 8.471456 4.958112 8.489078 8.494630 9.475948 7.150034 9.220374 8.250028 2.576802 5.268396 3.865450 1.510041 5.053029 3.034979 4.440122 2.519436 0.000000 6.958063 6.287754 6.174360 8.243972 1.474947 7.508611 1.243589 5.524586 5.743102 6.795288 4.305992 5.807602 6.160573 2.914311 4.911432 2.498808 2.509931 3.746520 4.336548 5.166442 1.455041 3.887829 0.000000 4.438266 2.730370 5.284382 4.798244 5.455858 5.300805 6.741708 2.144887 1.102511 2.787620 3.462223 2.603165 2.183631 7.098631 5.585809 5.730830 8.102730 4.840390 7.604213 6.966717 7.897443 9.547694 6.690644 0.000000 3.994132 2.373067 4.482088 4.902682 3.730158 4.766480 5.147959 2.137277 1.102362 3.451223 2.686560 2.695731 2.168245 5.490328 4.377212 4.081954 6.429213 3.356486 6.146622 5.705302 6.195648 7.896801 5.000627 1.787301 0.000000 5.394518 4.201159 5.388943 5.159249 5.854140 6.820808 7.076306 2.159601 2.798235 1.099979 2.725964 3.453518 2.729191 6.961620 5.659523 5.914698 7.905656 5.218418 7.301617 6.727092 7.851064 9.172180 6.900732 3.234941 3.760245 0.000000 6.890301 5.476941 6.902942 6.844693 6.193771 8.205575 6.839609 2.152504 3.472822 1.100634 2.743879 2.694762 4.087335 7.714378 6.939246 6.624240 8.406876 6.216956 8.318992 7.979683 8.066392 9.722277 6.973116 3.746367 4.269986 1.796416 0.000000 6.041842 4.558287 6.483662 5.852698 6.623070 7.258727 7.612826 2.155796 2.716109 1.100834 3.460878 2.742876 3.297258 8.143703 6.814204 6.922388 9.047130 6.195099 8.619677 8.036797 8.811802 10.421277 7.659347 2.527962 3.727488 1.802742 1.801532 0.000000 6.603370 5.301686 6.216872 7.090610 4.034061 7.796739 4.418757 2.150764 3.478284 2.745669 1.100851 2.668311 4.180991 5.698198 5.744038 4.693078 6.138988 4.753276 6.569895 6.597128 5.644286 7.467371 4.563881 4.267758 3.669053 3.087288 2.521275 3.748656 0.000000 5.041506 3.990648 4.497814 5.481418 3.555284 6.348749 4.834389 2.165650 2.822478 2.719087 1.099417 3.446081 2.874988 4.679329 4.143211 3.681802 5.484196 3.393887 5.263030 5.043649 5.387663 6.781728 4.512859 3.835385 3.097499 2.473678 3.065519 3.724369 1.796972 0.000000 5.443977 4.177151 5.129845 6.303507 2.487759 6.427195 3.411727 2.170212 2.736823 3.465595 1.102072 2.743255 3.475132 4.466501 4.500669 3.240376 5.038400 3.288785 5.430477 5.457698 4.576902 6.495178 3.362253 3.691983 2.419073 3.726552 3.758068 4.299290 1.803445 1.799828 0.000000 6.418348 4.768632 6.738383 7.188312 4.427214 7.175149 4.708008 2.157313 2.691739 3.448711 2.706785 1.100508 4.175999 6.712410 6.408833 5.366014 7.231839 5.184900 7.693531 7.579241 6.556156 8.729172 5.142123 2.907205 2.436717 4.287988 3.705508 3.738982 3.004951 3.728836 2.500919 0.000000 6.661644 4.936180 7.230349 7.048679 5.958446 7.524305 6.449589 2.161409 2.704721 2.718624 3.445266 1.100626 4.135525 8.041867 7.231580 6.681505 8.723905 6.215841 8.843302 8.502936 8.175349 10.207483 6.808834 2.353229 3.072096 3.739030 3.023477 2.503199 3.678945 4.291840 3.748429 1.803970 0.000000 7.383254 5.750624 7.541770 7.836976 5.430231 8.387483 5.492870 2.157482 3.443921 2.724981 2.695278 1.100478 4.747346 7.541955 7.281226 6.312379 7.998421 6.176014 8.478973 8.375973 7.317147 9.429740 5.986738 3.630422 3.688906 3.715292 2.457948 3.106941 2.407317 3.688397 3.082067 1.799405 1.802989 0.000000 3.011536 2.131233 2.830492 3.315848 4.287508 4.450450 6.180413 2.801234 2.222851 3.198987 2.813487 4.253688 1.107558 4.953994 3.114717 3.899968 6.169430 2.845829 5.099793 4.331679 6.404868 7.420019 5.630366 3.110108 2.670480 2.642022 4.084351 3.750209 3.796337 2.179495 3.162384 4.507098 4.709036 4.926532 0.000000 3.177152 2.115078 3.796179 2.849025 5.846904 4.526842 7.622894 3.108213 2.224089 3.021780 3.887733 4.384147 1.103110 6.684176 4.540437 5.569010 7.924918 4.396468 6.757218 5.820190 8.107850 9.191789 7.214882 2.450757 3.084552 2.552969 4.092240 3.016794 4.775172 3.535860 4.390037 4.851141 4.409527 5.168115 1.804919 0.000000 2.995669 2.328536 2.752404 4.324695 2.562787 3.753520 4.727812 3.738167 2.916585 4.873043 3.364433 4.680243 2.661703 3.452775 2.190625 2.159690 4.637781 1.090784 3.913022 3.456683 4.815193 5.993387 4.037092 3.830496 2.318462 4.708474 5.646866 5.427224 4.405230 3.163758 2.842208 4.336205 5.287032 5.458391 2.418948 3.730089 0.000000 6.147985 6.754549 4.571077 7.143611 4.639436 6.622495 6.242341 7.979896 7.664011 8.779579 6.866669 9.047365 6.965391 2.182331 3.417827 3.427864 2.807063 3.918488 1.093920 2.156808 4.174970 2.691658 5.004604 8.687501 7.236583 8.238372 9.250000 9.625801 7.459077 6.197448 6.414189 8.724404 9.897114 9.458536 6.106298 7.757438 5.006150 0.000000 4.241044 5.296617 2.619231 4.968596 5.299527 4.803591 7.416352 7.397939 6.757747 7.988854 6.664118 8.675040 5.665632 3.469888 2.172980 3.907235 4.741293 3.440274 2.186154 1.092590 5.917277 5.102304 6.240567 7.653248 6.540081 7.289849 8.674144 8.654789 7.476816 5.839849 6.432780 8.520197 9.324823 9.267136 4.916590 6.238541 4.351698 2.505493 0.000000 8.598356 8.192954 7.548973 9.882317 3.444850 9.071715 2.704917 7.556072 7.834476 8.715808 6.211787 7.865328 8.099722 3.461738 6.160987 3.905699 2.160994 5.309161 4.709006 5.928498 1.093270 2.746089 2.156545 8.815196 7.124471 8.724650 8.791874 9.650311 6.303789 6.262899 5.389509 7.229507 8.898452 7.915966 7.433710 9.129476 5.875873 4.925689 6.877349 0.000000 8.001144 8.332697 6.643041 9.242561 4.872037 8.255928 5.653753 9.075200 8.906918 10.101494 7.827349 9.831391 8.578663 2.880302 5.305458 4.201518 2.168494 5.249083 3.020176 4.360549 3.256163 1.106047 4.546038 9.928237 8.259692 9.771552 10.441398 10.995096 8.255358 7.437129 7.130458 9.296048 10.769648 10.138045 7.801060 9.520333 6.214794 2.506571 4.903763 3.524312 0.000000 8.148101 8.376652 6.612616 9.161710 4.895242 8.720839 5.605679 8.637065 8.706730 9.474076 7.259910 9.493674 8.328015 2.891644 5.318607 4.238758 2.171421 5.297756 3.002281 4.345360 3.250957 1.106248 4.531098 9.788161 8.232042 9.066112 9.688141 10.453135 7.534608 6.755102 6.752724 9.119267 10.488074 9.659366 7.405032 9.191107 6.298834 2.452885 4.866378 3.511211 1.779111 0.000000 9.021611 9.058878 7.676138 10.227988 4.891605 9.438436 4.967441 9.071891 9.188851 10.090959 7.687149 9.674048 9.078283 3.500232 6.283789 4.648334 2.168950 5.934416 4.120396 5.523813 2.628052 1.100948 4.082959 10.233738 8.555186 9.862250 10.250137 11.058318 7.887001 7.422593 6.995031 9.137243 10.693872 9.797739 8.265502 10.043978 6.803391 3.781131 6.202953 2.389547 1.785366 1.784997 0.000000 2.331084 3.540692 3.081235 0.990801 7.598693 3.093172 9.822071 6.689946 5.523868 6.747431 7.048333 7.966713 4.094521 7.334257 4.496320 6.693429 8.795116 5.324513 6.710710 5.340226 9.483175 9.702495 9.031322 5.748110 5.864824 6.046969 7.765257 6.758827 8.037092 6.391031 7.249833 8.171629 8.015313 8.823311 4.250034 3.786104 5.150420 7.460589 5.118079 10.574757 9.648661 9.607748 10.747897 0.000000 0.2636992 0.1763651 0.1170882 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= 263 264 264 264 264 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17020 NPrTT= 85623 LenC2= 14573 LenP2D= 44588. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.95D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 274 274 274 274 274 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1429.11968736161 -1428.22343460414 0.896252757467 -1429.17811471324 -0.954680109098 -1429.50040803429 -0.322293321048 -1429.73600336101 -0.235595326721 -1429.78330451091 -0.047301149900 -1429.79247101442 -0.009166503509 -1429.79607597868 -0.003604964266 -1429.79629173421 -0.000215755525 -1429.79632452140 -0.000032787192 -1429.79632954967 -0.000005028276 -1429.79648515078 -0.000155601105 -1429.79648494701 0.000000203765 -1429.79648565744 -0.000000710421 -1429.79648577051 -0.000000113079 -1429.79648586799 -0.000000097479 -1429.79648587106 -0.000000003067 -1429.79648587124 -0.000000000177 -1429.79648587125 -0.000000000015 -1429.79648587123 0.000000000028 -1429.79648587 20 1.425493562288e+03 -7.697113069355e+03 2.659721659207e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.13059248e+00 4.04417162e+00 -3.07667557e+00 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 15 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 1 1 -0.006911898 -0.034321438 0.010587289 0.009531247 0.048786739 0.038767859 0.020501437 -0.008427060 -0.054816491 0.040227628 -0.010152791 -0.032757428 0.030211855 -0.016410188 0.002036866 -0.034855273 -0.032478401 0.060301734 0.000789977 0.006606833 0.035574357 0.015011376 0.016715722 -0.022865815 -0.010060713 -0.009320052 0.014393492 -0.000410369 0.005843658 0.000345731 0.004205501 0.004834378 0.000919781 -0.003751096 -0.007506672 0.001002457 0.003563169 -0.001139402 -0.009618074 -0.019195528 0.010084175 -0.008444073 -0.029338758 0.017185915 0.005001112 0.000482519 0.002057236 0.018639210 0.009145159 -0.010701540 -0.028193569 -0.004141953 0.008579933 0.014378083 0.007319708 -0.005164869 -0.006551582 0.000940465 -0.003066452 -0.019625652 -0.002445337 0.005897750 0.023713796 -0.001786777 0.000996779 0.000695032 -0.032229298 0.012911556 -0.029888656 0.002899847 -0.001936740 0.002715488 -0.004401413 0.001270230 0.000804597 0.000169703 -0.003417795 -0.000932436 0.002944425 0.002223106 -0.001680468 0.003298264 -0.002437032 0.002250040 0.000861272 0.003254825 -0.001917334 -0.002139196 -0.002297501 -0.001337862 -0.004526512 0.000689973 -0.000137504 -0.002499079 0.003377021 0.002445105 0.002581080 0.001056715 0.004078186 0.001766517 0.002599524 -0.001783985 -0.002654631 0.005886970 -0.010016613 0.009298990 -0.001537697 -0.006114875 0.000487657 -0.002236025 0.007602269 -0.003717943 0.001340422 -0.002698953 0.002977429 -0.003618453 -0.002908649 -0.003343809 0.002408581 0.003765790 -0.000571087 -0.005255678 -0.005139336 0.003599696 0.001496723 -0.006725647 -0.002840883 0.002019697 0.002421507 -0.000993368 -0.006698675 0.001715223 0.060301734 0.014840024 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1429.85535805477 -1429.85543828484 -0.000080230075 -1429.85543028960 0.000007995242 -1429.85543952773 -0.000009238127 -1429.85557062695 -0.000131099228 -1429.85557036759 0.000000259367 -1429.85557076574 -0.000000398150 -1429.85557197230 -0.000001206563 -1429.85557208857 -0.000000116264 -1429.85557209117 -0.000000002605 -1429.85557209175 -0.000000000583 -1429.85557209171 0.000000000041 -1429.85557209176 -0.000000000042 -1429.85557209173 0.000000000022 -1429.85557209 14 1.423639251672e+03 -7.715127228723e+03 2.670031152349e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.651426 -18.933095 -18.929448 -18.925034 -18.921507 -18.876913 -18.857181 -14.293920 -10.129658 -10.116746 -10.114932 -10.107717 -10.103299 -10.099139 -10.096571 -10.093881 -10.050777 -10.038126 -10.030353 -10.030067 -10.023904 -10.020289 -9.996018 -6.619324 -4.835950 -4.835397 -4.835218 -1.120660 -1.113709 -1.092476 -1.075944 -1.067351 -1.047347 -1.012907 -0.906075 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0.145442 0.148969 0.154736 0.158976 0.164014 0.170306 0.171771 0.173817 0.188275 0.189576 0.195817 0.199090 0.205305 0.208495 0.211550 0.224466 0.228369 0.233175 0.245691 0.247073 0.255527 0.257612 0.270754 0.274912 0.283774 0.293017 0.294629 0.303986 0.310044 0.316852 0.322658 0.327002 0.338092 0.343460 0.349812 0.365859 0.373160 0.382162 0.397204 0.400085 0.405834 0.424112 0.437334 0.443374 0.465529 0.470667 0.483294 0.488050 0.502073 0.510295 0.518730 0.522055 0.532700 0.539512 0.549826 0.579746 0.608477 0.626214 0.638678 0.646666 0.651804 0.657952 0.669582 0.679564 0.702446 0.716079 0.719112 0.732473 0.737014 0.750608 0.758748 0.761907 0.771687 0.782086 0.793986 0.817042 0.825185 0.832936 0.841898 0.867337 0.880476 0.889318 0.894212 0.914994 0.920358 0.923585 0.928528 0.944214 0.959287 0.969580 0.975948 0.984228 0.989583 1.010152 1.027854 1.036054 1.047255 1.054091 1.079448 1.087401 1.093404 1.116337 1.143124 1.212759 1.220901 1.224875 1.238577 1.303461 1.320865 1.373936 1.394440 1.454571 1.490208 1.588527 1.644870 1.683421 4.497387 4.513108 4.588184 6.083461 22.152732 22.302307 22.349203 22.380832 22.403793 22.408881 22.428182 22.455762 22.465797 22.473869 22.524342 22.562171 22.610503 22.622826 22.680687 31.275993 41.285070 41.342259 41.370584 41.418087 41.449417 41.454199 166.429534 106.133705 29.117462 29.116204 29.115062 29.117419 29.117860 29.116702 22.050429 15.956801 15.958942 15.956550 15.956021 15.955909 15.957275 15.955654 15.953699 15.955731 15.952417 15.954326 15.951546 15.954084 15.953267 15.955197 15.611223 14.678971 14.676571 14.676786 2.474742 2.504989 1.828617 2.636442 2.709479 2.737851 2.859008 1.637022 1.606142 1.596611 1.426978 1.423478 1.775959 1.821501 1.705710 1.508333 1.991781 1.533998 1.800349 1.762632 1.542786 1.429890 1.210335 1.783834 1.320925 1.835979 1.214485 1.348604 1.717177 1.457362 1.101920 1.146983 1.701592 1.379413 1.264888 1.191733 1.300178 1.208294 1.390718 1.682639 1.413032 1.331216 1.811993 1.868800 1.084642 2.036649 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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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 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 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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74228 1.22728 0.95449 1.02668 1.05093 0.22528 1.82844 1.82949 1.82958 0.16578 0.16551 0.16519 0.54069 0.55060 0.55791 0.27683 0.28457 0.19634 1.13243 0.85936 0.93595 0.96726 1.24120 1.02558 1.13440 0.46480 0.33992 0.42600 1.13239 0.85933 0.93834 0.94999 1.08475 1.20668 1.12270 0.34437 0.44225 0.44624 1.13233 0.85953 0.93677 0.94920 1.13502 1.08163 1.22976 0.47919 0.35941 0.50976 1.13239 0.85927 0.94917 0.91017 1.19443 1.01653 1.20953 0.40768 0.19430 0.42735 1.13280 0.85889 0.98121 0.99841 1.16838 1.10030 1.02294 0.45694 0.42241 0.36741 1.13255 0.85911 0.98078 0.85462 1.23416 1.07891 1.05690 0.40153 0.25103 0.33997 1.15948 0.83085 0.83103 0.77013 0.99625 0.99211 0.99425 0.16677 0.20481 0.17758 1.17439 0.81403 0.73864 0.64570 0.99540 0.74106 0.87398 0.27835 -0.00725 0.08931 1.17429 0.81423 0.73825 0.71138 0.81228 0.98724 0.87353 0.09885 0.20275 0.13699 1.17429 0.81419 0.73669 0.73052 0.78537 0.96742 0.91878 0.07709 0.18055 0.16998 1.17431 0.81419 0.73976 0.70795 0.98431 0.83474 0.84733 0.19867 0.11433 0.11972 1.17438 0.81418 0.74074 0.65789 0.94930 0.78140 0.85833 0.17355 0.04129 0.08863 1.17426 0.81384 0.74616 0.48442 0.88253 0.90657 0.84895 -0.09749 -0.06392 0.05257 1.17448 0.81397 0.77528 0.32809 0.80238 0.83242 0.88303 -0.07520 -0.00209 0.07927 1.17441 0.81368 0.76881 0.37325 0.93347 0.78934 0.81620 0.01156 0.02054 0.09697 1.17449 0.81387 0.76714 0.37220 0.87740 0.88964 0.77840 -0.10935 -0.07071 0.10432 1.17422 0.81397 0.74246 0.54575 0.91177 0.88264 0.87764 0.20191 0.10508 0.21276 1.17438 0.81398 0.75292 0.59089 0.91177 0.87930 0.81797 0.15342 0.06039 0.19385 1.17434 0.81406 0.74895 0.57488 0.86746 0.92412 0.83797 0.09410 0.18054 0.19106 1.17431 0.81406 0.74856 0.57097 0.88466 0.92802 0.82648 0.20455 0.12443 0.17947 1.17416 0.81431 0.72185 0.74650 0.88135 0.94906 0.91526 0.15590 0.25208 0.18672 1.17465 0.81385 0.80324 0.25306 0.83314 0.80109 0.80565 0.18277 0.05818 0.15104 0.50954 0.20273 0.50654 0.19765 0.50900 0.21801 0.50622 0.22645 0.50696 0.22084 0.50654 0.22887 0.50885 0.23994 0.50010 0.18192 0.50526 0.21068 0.50709 0.22722 0.50625 0.22778 0.51108 0.25319 0.51100 0.20585 0.51087 0.20929 0.51324 0.22103 0.50766 0.21646 0.50706 0.22293 0.50361 0.24228 0.50436 0.24964 0.50842 0.23768 0.45782 0.11197 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 P 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 H H 1.382156 -0.526905 -0.527049 -0.672592 -0.300838 -0.509701 -0.189553 -0.123273 -0.343620 -0.549794 -0.554885 -0.535309 -0.279692 0.252105 0.388355 0.201768 0.402597 -0.468200 -0.348857 -0.407480 -0.455511 -0.797183 0.123345 0.287731 0.295806 0.272993 0.267325 0.272205 0.264591 0.251215 0.317979 0.284062 0.265685 0.265977 0.235725 0.283146 0.279843 0.265728 0.275880 0.270010 0.254106 0.246001 0.253895 0.430212 1.00000 4.70989546e+00 2.14565507e+00 -2.21897361e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 11.9714 5.4537 -5.6401 14.3132 -48.6585 -117.4881 -138.7704 28.7664 11.3744 9.3369 52.9805 -15.8491 -37.1314 28.7664 11.3744 9.3369 -33.5515 -45.9035 60.0068 82.8146 128.7330 -23.5876 -70.8990 25.2008 -48.0625 32.1941 -4772.6068 -4077.2755 -972.9048 710.9559 -304.9782 418.9415 124.2931 -478.8785 0.5932 -1225.7262 -1099.4134 -948.2340 31.9197 -178.4643 229.8742 0 -1429.8555721 3.047E-9 2.416E-5 39.3897111,-11.7834156,-27.6062955,21.3871343,8.4565739,6.9417877 C01 [X(C15H21N1O6P1)] 3.6546696 2.1886823 -1.9391621 @ 0.000132277 -0.000043140 -0.000031308 -0.000011572 -0.000015177 0.000056131 -0.000043117 -0.000074879 -0.000019906 -0.000071185 0.000034097 0.000056652 0.000038310 -0.000013003 0.000008664 -0.000028516 0.000008559 -0.000021085 -0.000000238 -0.000010561 -0.000002541 -0.000010024 -0.000067751 0.000031581 0.000025332 0.000072564 -0.000025961 0.000000748 -0.000000817 -0.000005159 -0.000005564 0.000020727 -0.000014519 -0.000001181 0.000017721 0.000000650 -0.000016046 0.000008661 -0.000048514 -0.000012499 0.000000104 -0.000008061 -0.000023713 0.000075068 0.000020638 0.000008710 -0.000033599 -0.000008645 0.000007352 -0.000003457 0.000003770 -0.000010574 0.000014959 0.000022242 -0.000014474 0.000016148 0.000011735 0.000032782 -0.000018305 0.000002722 0.000009119 -0.000004413 -0.000002402 -0.000001919 -0.000002508 0.000000611 -0.000041325 0.000047814 -0.000018834 0.000001492 0.000004713 -0.000002806 0.000001159 -0.000015271 0.000003909 0.000003739 -0.000002055 -0.000002211 -0.000000126 -0.000005623 -0.000004133 0.000001622 -0.000001129 -0.000003315 0.000004792 -0.000002547 0.000003779 -0.000000047 -0.000002998 0.000003394 -0.000008597 -0.000000550 -0.000007991 0.000002698 0.000000634 -0.000008611 0.000000855 0.000001618 -0.000002050 0.000002591 0.000000832 -0.000001599 0.000007110 0.000002115 0.000000421 0.000000886 -0.000005570 0.000010799 0.000006352 -0.000002847 -0.000003340 0.000002043 -0.000004777 -0.000001002 -0.000003515 0.000004399 0.000000752 -0.000000016 0.000000051 -0.000000856 0.000001750 0.000000804 -0.000001980 -0.000000532 0.000000735 -0.000000112 -0.000000035 -0.000001723 0.000000529 0.000013093 0.000000382 0.000007960 321.13736099999977 AuxInfo=1/0/N:22,10,11,12,20,19,9,13,21,18,17,15,14,16,23,8,7,4,6,2,5,3,1/E:(2,3,4)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.1,19.1,23.4/rA:44P4OOOOO1O1N4CCCCCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;;;s8;s8;s8;s8;s2s9;;s3;s5s14;s14;s15s16;s14;s15s19;s17;s17;s5s7s21;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s18;s19;s20;s21;s22;s22;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000126161 EM64L-G09RevD.01 1-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C15H21NO6P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 321.13736099999977 1 1 AuxInfo=1/0/N:22,10,11,12,20,19,9,13,21,18,17,15,14,16,23,8,7,4,6,2,5,3,1/E:(2,3,4)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.1,19.1,23.4/rA:44P4OOOOO1O1N4CCCCCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;;;s8;s8;s8;s8;s2s9;;s3;s5s14;s14;s15s16;s14;s15s19;s17;s17;s5s7s21;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s18;s19;s20;s21;s22;s22;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30776.inp" -scrdir="/scratch/" chk=000126161-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 000126161 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 31 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 1 1 30.9737634 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 1.0078250 1.0078250 1 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 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 (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| 0.000337 0.000068 0.070893 0.025954 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.040781e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2191.6012356253 280 648 280 90 90 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 44 44 44 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 0 321.13736099999977 AuxInfo=1/0/N:22,10,11,12,20,19,9,13,21,18,17,15,14,16,23,8,7,4,6,2,5,3,1/E:(2,3,4)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.1,19.1,23.4/rA:44P4OOOOO1O1N4CCCCCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;;;s8;s8;s8;s8;s2s9;;s3;s5s14;s14;s15s16;s14;s15s19;s17;s17;s5s7s21;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s18;s19;s20;s21;s22;s22;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.735629 0.000000 1.754130 2.779870 0.000000 1.704333 2.620309 2.603338 0.000000 5.503240 4.821664 4.825008 6.797451 0.000000 1.572124 2.751191 2.855610 2.850881 6.105546 0.000000 7.719863 6.817687 7.112753 8.975779 2.302830 8.272290 0.000000 5.314574 3.747188 5.480992 5.704647 4.521308 6.450555 5.484652 0.000000 4.014250 2.331490 4.539937 4.537100 4.480731 5.028377 5.893749 1.543961 0.000000 5.867978 4.436797 6.025264 5.814523 5.821278 7.169083 6.787447 1.527269 2.524275 0.000000 5.524895 4.218706 5.219437 6.092657 3.452519 6.697788 4.360432 1.533325 2.537897 2.507613 0.000000 6.462429 4.784015 6.783882 6.978716 5.031292 7.393119 5.447217 1.532804 2.481622 2.495529 2.484584 0.000000 2.826814 1.474570 3.287109 3.104919 4.772274 4.135494 6.590523 2.614847 1.544377 3.051281 3.170971 3.909387 0.000000 5.542958 5.608975 4.254283 6.761929 2.470355 6.099644 4.149545 6.267291 6.058172 7.284624 5.107193 7.144563 5.724627 0.000000 2.832223 3.372226 1.419379 3.964991 3.660067 3.638117 5.941405 5.408495 4.676345 6.187406 4.807187 6.608203 3.760615 2.841702 0.000000 4.702380 4.438624 3.727837 5.992201 1.397371 5.329922 3.580661 4.992330 4.709304 6.124673 3.966057 5.823492 4.539374 1.424166 2.418197 0.000000 6.966421 6.902037 5.716572 8.204763 2.867089 7.463362 3.682434 7.061227 7.060855 8.128671 5.760884 7.747194 6.936618 1.464482 4.304468 2.480335 0.000000 3.306091 3.132886 2.466354 4.606599 2.370317 4.057290 4.669955 4.491485 3.867255 5.525059 3.808861 5.514330 3.399837 2.478638 1.406316 1.405821 3.791269 0.000000 5.223186 5.707097 3.702860 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0.990801 7.598693 3.093171 9.822071 6.689946 5.523868 6.747432 7.048333 7.966714 4.094521 7.334257 4.496320 6.693430 8.795117 5.324513 6.710710 5.340225 9.483175 9.702495 9.031322 5.748110 5.864825 6.046970 7.765257 6.758828 8.037092 6.391031 7.249834 8.171629 8.015314 8.823311 4.250034 3.786105 5.150419 7.460589 5.118079 10.574758 9.648661 9.607748 10.747898 0.000000 C15H21NO6P(1+) 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 0 321.13736099999977 AuxInfo=1/0/N:22,10,11,12,20,19,9,13,21,18,17,15,14,16,23,8,7,4,6,2,5,3,1/E:(2,3,4)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.1,19.1,23.4/rA:44P4OOOOO1O1N4CCCCCC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;;;s8;s8;s8;s8;s2s9;;s3;s5s14;s14;s15s16;s14;s15s19;s17;s17;s5s7s21;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s18;s19;s20;s21;s22;s22;s22;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2636992 0.1763651 0.1170882 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= 17020 NPrTT= 85623 LenC2= 14573 LenP2D= 44588. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 3.95D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 274 274 274 274 274 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1429.18358163724 -1428.55099994388 0.632581693355 -1429.32709047794 -0.776090534055 -1429.67437563901 -0.347285161073 -1429.82451013249 -0.150134493473 -1429.84187946194 -0.017369329452 -1429.85408211013 -0.012202648195 -1429.85520444674 -0.001122336607 -1429.85547050981 -0.000266063073 -1429.85548687118 -0.000016361370 -1429.85551600701 -0.000029135823 -1429.85550453650 0.000011470505 -1429.85551790990 -0.000013373402 -1429.85551788305 0.000000026856 -1429.85551808439 -0.000000201345 -1429.85551809638 -0.000000011983 -1429.85551809773 -0.000000001350 -1429.85551809800 -0.000000000273 -1429.85551809800 -0.000000000003 -1429.85551809799 0.000000000006 -1429.85551810 20 1.423639528802e+03 -7.715128105844e+03 2.670031823319e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189012. IVT= 257662 IEndB= 257662 NGot= 939524096 MDV= 165428965 LenX= 165428965 LenY= 165350124 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= 39340 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784944366. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 5.74D+02 1.23D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 2.56D+02 2.07D+00. 132 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 1.21D+00 8.14D-02. 132 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 5.38D-04 1.71D-03. 88 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 7.90D-08 2.06D-05. 12 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 6.76D-12 2.65D-07. 2 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 2.08D-15 4.81D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 630 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.969 26.433 251.442 3.821 -23.755 144.640 444.106 74.963 525.766 2.058 -87.237 293.382 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4950.400S Sat Jul 1 14:24:41 2017 -76.65144 -18.93308 -18.92947 -18.92502 -18.92151 -18.87694 -18.85716 -14.29391 -10.12964 -10.11674 -10.11492 -10.10772 -10.10330 -10.09912 -10.09659 -10.09385 -10.05075 -10.03811 -10.03034 -10.03005 -10.02389 -10.02027 -9.99601 -6.61933 -4.83596 -4.83541 -4.83523 -1.12066 -1.11370 -1.09247 -1.07594 -1.06735 -1.04733 -1.01292 -0.90606 -0.86812 -0.86450 -0.84197 -0.83558 -0.80520 -0.79731 -0.77452 -0.75874 -0.72681 -0.71044 -0.69675 -0.68026 -0.65286 -0.64374 -0.63442 -0.62673 -0.62131 -0.60230 -0.59269 -0.58265 -0.57805 -0.56355 -0.55554 -0.54133 -0.52963 -0.52235 -0.52091 -0.51910 -0.51770 -0.51487 -0.50992 -0.50924 -0.50216 -0.49752 -0.48933 -0.48581 -0.47586 -0.46692 -0.46363 -0.46181 -0.45246 -0.44450 -0.43856 -0.43185 -0.42643 -0.40936 -0.40491 -0.39970 -0.39053 -0.37863 -0.37051 -0.35880 -0.33494 -0.33167 -0.31152 -0.20315 -0.19448 -0.15640 -0.15126 -0.14054 -0.12012 -0.10599 -0.09095 -0.08852 -0.08627 -0.07442 -0.07011 -0.06292 -0.05411 -0.04880 -0.04567 -0.03890 -0.03102 -0.02025 -0.01898 -0.01430 -0.00587 -0.00397 0.00075 0.00393 0.01242 0.01841 0.02825 0.03215 0.04079 0.04290 0.04733 0.05550 0.05992 0.06103 0.06587 0.07347 0.07465 0.08134 0.09462 0.09721 0.10600 0.11037 0.11438 0.12258 0.12997 0.13990 0.14547 0.14897 0.15476 0.15900 0.16407 0.17031 0.17178 0.17386 0.18829 0.18966 0.19585 0.19910 0.20532 0.20850 0.21157 0.22446 0.22841 0.23319 0.24572 0.24708 0.25561 0.25762 0.27079 0.27495 0.28380 0.29301 0.29468 0.30400 0.31008 0.31687 0.32268 0.32702 0.33810 0.34347 0.34984 0.36586 0.37319 0.38221 0.39720 0.40008 0.40586 0.42413 0.43737 0.44339 0.46553 0.47071 0.48333 0.48806 0.50208 0.51030 0.51874 0.52207 0.53271 0.53949 0.54981 0.57977 0.60847 0.62621 0.63866 0.64668 0.65181 0.65795 0.66956 0.67955 0.70242 0.71608 0.71911 0.73249 0.73702 0.75062 0.75874 0.76192 0.77170 0.78208 0.79394 0.81705 0.82519 0.83297 0.84190 0.86737 0.88050 0.88932 0.89427 0.91502 0.92042 0.92359 0.92853 0.94423 0.95929 0.96958 0.97596 0.98426 0.98958 1.01016 1.02785 1.03604 1.04727 1.05412 1.07950 1.08743 1.09347 1.11634 1.14313 1.21278 1.22093 1.22489 1.23859 1.30349 1.32087 1.37395 1.39443 1.45453 1.49024 1.58856 1.64488 1.68341 4.49738 4.51309 4.58818 6.08344 22.15275 22.30231 22.34922 22.38084 22.40381 22.40889 22.42818 22.45577 22.46582 22.47389 22.52435 22.56219 22.61052 22.62284 22.68071 31.27600 41.28507 41.34226 41.37056 41.41810 41.44941 41.45422 166.42952 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 P 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 H H 1.381709 -0.526821 -0.526917 -0.672554 -0.301029 -0.509582 -0.189623 -0.123078 -0.343591 -0.549850 -0.555346 -0.535309 -0.279557 0.251682 0.388207 0.202410 0.402731 -0.468017 -0.348866 -0.407407 -0.455698 -0.797269 0.123506 0.287678 0.295801 0.272982 0.267322 0.272206 0.264675 0.251330 0.318085 0.284067 0.265670 0.265974 0.235677 0.283099 0.279814 0.265750 0.275830 0.270061 0.254120 0.246024 0.253893 0.430210 1.00000 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 P O O O O O O N C C C C C C C C C C C C C C C 1.381709 -0.526821 -0.526917 -0.242344 -0.301029 -0.509582 -0.189623 -0.123078 0.239888 0.262659 0.278744 0.280402 0.239219 0.251682 0.388207 0.202410 0.402731 -0.188203 -0.083116 -0.131577 -0.185636 -0.043232 0.123506 1.00000 -2.34160253e+00 2.95175031e+00 2.77759173e+00 2.67968701e+02 2.64329041e+01 2.51441553e+02 3.82057367e+00 -2.37547965e+01 1.44639742e+02 -8.0533 -5.8078 0.0012 0.0012 0.0014 6.9626 13.3858 17.9244 30.7795 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.1278 17.4459 30.7003 48.1756 55.9797 71.4109 83.7539 97.3100 103.8177 130.2037 167.7000 170.4042 171.7668 196.4030 198.2416 204.6874 217.7128 235.0172 246.0776 259.9977 271.1668 273.8140 292.9809 306.4850 315.3999 337.5246 343.4611 353.3230 392.5380 410.9349 427.9414 433.2947 439.7123 459.2488 472.3235 493.8649 511.0311 542.3344 556.0244 579.0074 621.9397 650.9256 666.4331 668.2250 714.6621 733.8161 737.7624 745.3346 770.0038 795.8538 813.2734 829.7113 864.1337 879.5130 891.1666 917.5267 944.9416 959.4260 966.9928 983.9409 996.1565 1017.0923 1044.5303 1045.3581 1053.4564 1053.9808 1058.0289 1096.2716 1113.8372 1114.5869 1130.4015 1132.5129 1153.4185 1184.2570 1214.5893 1224.5211 1245.0683 1250.9869 1257.1095 1268.4439 1311.7429 1337.3389 1377.3592 1382.3961 1392.7065 1402.4930 1419.9792 1424.9695 1428.4382 1451.8163 1455.9788 1461.0640 1463.9201 1465.7826 1468.3800 1474.5088 1484.5542 1487.7331 1491.7279 1495.2693 1499.3414 1556.1006 1605.6517 1614.2551 1696.6325 2985.9135 2993.8967 3018.8913 3025.0417 3027.7235 3043.4497 3062.2881 3075.5119 3111.6255 3118.2490 3134.0538 3141.8726 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