Gaussian 09 GINC-KIMIK2063 CBGUSER 000189731 EM64L-G09RevD.01 24-Oct-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 316.1363999999998 0 1 AuxInfo=1/0/N:22,20,21,23,19,18,12,13,14,15,17,16,10,11,3,5,4,6,7,8,9,2,1/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,19.1,20.1,21.1/rA:37OOOOOOO1O1O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s8s9;s3;s5s12;s4s12;s1s13;s1s2s14;s6s7s15;s2;s10s18;s18;s19;s20;s11s21s22;s12;s14;s13;s15;s16;s3;s4;s5;s20;s6;s21;s22;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3883.inp" -scrdir="/scratch/" chk=000189731.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000189731 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 16 16 16 16 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 10 10 10 11 12 12 12 13 13 14 14 15 15 16 18 18 19 20 20 21 21 22 22 15 16 16 18 12 29 14 30 13 31 17 33 17 11 11 19 36 37 23 13 14 24 15 26 16 25 17 27 28 19 20 21 22 32 23 34 23 35 1.4288 1.4213 1.4372 1.3852 1.432 0.9875 1.4307 0.9894 1.4217 0.9843 1.3637 0.9996 1.2081 1.2212 1.2207 1.4104 1.0123 1.0217 1.4801 1.5446 1.5425 1.1147 1.5451 1.1249 1.5425 1.1201 1.5346 1.1259 1.1147 1.4361 1.3893 1.3988 1.4013 1.0898 1.4067 1.0949 1.3959 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 16 12 14 13 17 19 19 36 8 8 9 3 3 3 13 13 14 5 5 5 12 12 15 4 4 4 12 12 16 1 1 1 13 13 17 1 1 1 2 2 14 6 6 7 2 2 19 10 10 18 18 18 22 19 19 23 20 20 23 11 11 21 1 2 3 4 5 6 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 16 18 29 30 31 33 36 37 37 9 23 23 13 14 24 14 24 24 12 15 26 15 26 26 12 16 25 16 25 25 13 17 27 17 27 27 2 14 28 14 28 28 7 15 15 19 20 20 18 21 21 22 32 32 23 34 34 23 35 35 21 22 22 119.4424 120.2662 110.2865 109.5177 111.9358 113.3274 115.391 114.6764 111.3525 124.5715 117.5819 117.8459 109.317 103.3581 108.7659 112.3679 111.8022 110.8348 109.9216 109.568 102.2431 112.444 110.2464 111.9397 109.1589 102.8344 109.9186 112.0206 110.8456 111.7508 114.0914 109.9574 100.9868 110.7471 111.5185 109.0863 108.585 114.9294 102.6576 102.9905 113.529 114.3897 121.1004 108.9137 129.9384 112.3704 125.2827 122.3383 120.2257 121.9969 117.5587 119.1868 121.1966 119.6162 119.619 120.9304 119.449 119.1544 120.4943 120.3512 118.5591 119.2993 122.141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 15 15 15 18 18 18 16 16 29 29 29 30 30 30 31 31 31 33 33 36 36 37 37 8 8 9 9 3 3 3 14 14 14 24 24 24 3 3 3 13 13 13 24 24 24 5 5 5 12 12 12 26 26 26 4 4 4 12 12 12 25 25 25 1 1 13 13 27 27 2 2 20 20 2 2 19 19 10 10 18 18 18 18 32 32 19 19 34 34 20 20 35 35 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 15 15 15 16 16 16 16 16 16 18 18 12 12 12 14 14 14 13 13 13 17 17 19 19 19 19 23 23 23 23 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 13 17 27 2 14 28 1 14 28 19 20 13 14 24 12 16 25 12 15 26 7 15 18 21 18 21 21 22 21 22 5 15 26 5 15 26 5 15 26 4 16 25 4 16 25 4 16 25 1 17 27 1 17 27 1 17 27 1 2 28 1 2 28 1 2 28 6 7 6 7 6 7 10 21 10 21 22 32 22 32 23 34 23 34 23 35 23 35 11 22 11 22 11 21 11 21 -43.7426 81.3714 -163.4857 -68.6243 46.0724 170.8994 -74.5271 163.2007 38.9605 166.8743 -14.1754 52.7211 172.5693 -69.606 -69.9447 170.961 51.8301 -60.925 63.1167 -178.0089 2.5563 -179.7136 -157.7481 27.7577 -26.3249 159.1809 177.8521 -2.4327 -2.4389 177.2763 -74.9502 162.6961 37.0178 170.9087 48.555 -77.1232 45.5387 -76.815 157.5067 82.6114 -164.1737 -38.6013 -159.6542 -46.4393 79.1331 -33.7575 79.4574 -154.9702 -127.856 107.4498 -14.2334 -5.3027 -129.9969 108.3199 119.4502 -5.244 -126.9273 118.5177 -123.5831 0.0891 1.438 119.3373 -116.9905 -123.6363 -5.7371 117.9351 87.0765 -95.4586 -145.9143 31.5506 -22.8126 154.6523 4.0332 178.7669 -174.9526 -0.2188 -178.3648 1.8634 0.4862 -179.2856 174.543 -4.996 -0.0912 -179.6302 -0.4355 179.6512 179.3399 -0.5734 179.8381 0.1314 -0.616 179.6773 -179.5691 0.1355 0.3443 -179.9511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 222 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 37 37 37 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= 13861 NPrTT= 72156 LenC2= 11822 LenP2D= 37734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.63D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00157 0.00309 0.00452 0.00584 0.00618 0.00779 0.01048 0.01164 0.01249 0.01519 0.01645 0.01731 0.01875 0.01898 0.02041 0.02080 0.02098 0.02109 0.02129 0.02199 0.02548 0.03179 0.03531 0.03998 0.04640 0.04688 0.04910 0.05094 0.05296 0.05755 0.05873 0.06782 0.07100 0.07238 0.07597 0.07977 0.09206 0.09552 0.10582 0.12323 0.15288 0.15382 0.15833 0.15950 0.15975 0.15989 0.16015 0.16090 0.16265 0.16844 0.17747 0.18545 0.19249 0.20136 0.21877 0.22190 0.23110 0.24301 0.24525 0.24825 0.24973 0.25054 0.25064 0.25614 0.25626 0.25961 0.26870 0.27931 0.28918 0.29176 0.31044 0.31233 0.31471 0.31960 0.32211 0.32462 0.32943 0.34232 0.34261 0.34450 0.34987 0.39466 0.40383 0.40649 0.41242 0.41579 0.41624 0.42306 0.43625 0.43963 0.44384 0.45458 0.45628 0.45956 0.47285 0.47813 0.49789 0.49894 0.50435 0.51093 0.51763 0.74787 0.94937 0.99543 RFO step: Lambda=-4.71195058D-09. 1 2 0.00104924 0.00000062 0.00000049 0.00000043 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 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 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 2.80920 2.77004 2.76171 2.67413 2.76514 1.87193 2.75590 1.87669 2.78028 1.87666 2.62284 1.88184 2.36161 2.44409 2.44651 2.61903 1.91838 1.92140 2.79323 2.91210 2.90458 2.10319 2.93649 2.08339 2.90967 2.09747 2.91619 2.08427 2.08533 2.71205 2.65962 2.67483 2.66405 2.06484 2.66791 2.06638 2.66697 2.06281 1.99011 2.07466 1.90262 1.86799 1.90642 1.92427 2.11173 2.08152 2.08695 2.15703 2.06423 2.06192 1.95340 1.84000 1.92254 1.93697 1.90518 1.90468 1.92559 1.96975 1.81473 1.92795 1.90475 1.91726 1.93966 1.86510 1.93848 1.91345 1.89023 1.91697 1.94246 1.94125 1.80874 1.96142 1.92369 1.87915 1.94846 1.96503 1.82552 1.86039 1.92522 1.94079 2.15805 1.92446 2.20014 1.97769 2.17774 2.12767 2.08023 2.14568 2.05727 2.09362 2.09159 2.09716 2.08255 2.12028 2.08030 2.06174 2.12822 2.09312 2.06365 2.07617 2.14335 -1.07555 1.12606 3.14047 -1.35782 0.73400 2.84351 -1.28663 2.84413 0.73514 -2.80883 0.34651 0.92011 3.02772 -1.20285 -0.89217 -2.97915 1.21345 -1.08265 1.08347 -3.12292 0.08193 -3.09288 3.10301 -0.03683 0.04464 -3.09520 3.13630 -0.01062 -0.00510 3.13117 -1.28439 2.80878 0.69918 2.94846 0.75845 -1.35115 0.84852 -1.34149 2.83209 1.01117 3.06909 -1.12267 3.12950 -1.09577 0.99566 -1.05346 1.00446 3.09589 -1.89090 2.20186 0.10581 0.27392 -1.91650 2.27063 2.37605 0.18563 -1.91042 2.43574 -1.70538 0.39361 0.33192 2.47398 -1.71021 -1.74307 0.39900 2.49799 1.13150 -2.04430 -2.96060 0.14678 -0.83893 2.26846 0.00014 3.14007 3.12843 -0.01483 -3.13545 0.04944 0.02101 -3.07729 3.14030 0.01010 0.00045 -3.12976 -0.01224 -3.13861 3.08591 -0.04045 -3.13923 0.00790 -0.00876 3.13837 -3.13803 -0.00202 -0.01135 3.12466 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00019 0.00016 0.00010 0.00007 0.00005 0.00005 0.00008 0.00008 0.00001 -0.00005 0.00005 -0.00001 0.00001 0.00002 0.00001 0.00002 -0.00006 -0.00007 0.00000 -0.00001 2.80909 2.77004 2.76170 2.67413 2.76515 1.87194 2.75590 1.87670 2.78026 1.87666 2.62280 1.88184 2.36162 2.44408 2.44650 2.61905 1.91838 1.92139 2.79324 2.91208 2.90459 2.10320 2.93650 2.08339 2.90968 2.09748 2.91624 2.08428 2.08532 2.71203 2.65961 2.67482 2.66404 2.06484 2.66790 2.06639 2.66697 2.06281 1.99014 2.07472 1.90261 1.86797 1.90647 1.92430 2.11172 2.08152 2.08692 2.15704 2.06423 2.06192 1.95342 1.83999 1.92254 1.93690 1.90524 1.90467 1.92569 1.96973 1.81474 1.92795 1.90471 1.91720 1.93965 1.86511 1.93847 1.91343 1.89023 1.91700 1.94253 1.94127 1.80879 1.96136 1.92367 1.87911 1.94840 1.96505 1.82555 1.86038 1.92527 1.94075 2.15808 1.92445 2.20012 1.97763 2.17780 2.12766 2.08022 2.14568 2.05729 2.09361 2.09163 2.09713 2.08253 2.12029 2.08031 2.06175 2.12821 2.09312 2.06365 2.07618 2.14335 -1.07532 1.12626 3.14066 -1.35771 0.73408 2.84357 -1.28626 2.84451 0.73554 -2.81026 0.34499 0.91987 3.02740 -1.20319 -0.89199 -2.97896 1.21361 -1.08273 1.08346 -3.12301 0.08204 -3.09274 3.10257 -0.03723 0.04476 -3.09504 3.13636 -0.01057 -0.00506 3.13120 -1.28405 2.80907 0.69958 2.94885 0.75878 -1.35071 0.84893 -1.34114 2.83255 1.01118 3.06908 -1.12265 3.12949 -1.09579 0.99566 -1.05344 1.00447 3.09592 -1.89142 2.20131 0.10537 0.27352 -1.91693 2.27032 2.37556 0.18511 -1.91083 2.43557 -1.70561 0.39342 0.33178 2.47378 -1.71038 -1.74322 0.39878 2.49781 1.13107 -2.04469 -2.96099 0.14644 -0.83941 2.26801 -0.00005 3.13984 3.12832 -0.01497 -3.13526 0.04960 0.02111 -3.07722 3.14035 0.01015 0.00053 -3.12967 -0.01223 -3.13866 3.08596 -0.04047 -3.13922 0.00793 -0.00875 3.13839 -3.13810 -0.00209 -0.01136 3.12465 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.004358 0.001049 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.386386e-08 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 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 10 10 10 11 12 12 12 13 13 14 14 15 15 16 18 18 19 20 20 21 21 22 22 15 16 16 18 12 29 14 30 13 31 17 33 17 11 11 19 36 37 23 13 14 24 15 26 16 25 17 27 28 19 20 21 22 32 23 34 23 35 1.4866 1.4658 1.4614 1.4151 1.4632 0.9906 1.4584 0.9931 1.4713 0.9931 1.3879 0.9958 1.2497 1.2934 1.2946 1.3859 1.0152 1.0168 1.4781 1.541 1.537 1.113 1.5539 1.1025 1.5397 1.1099 1.5432 1.1029 1.1035 1.4352 1.4074 1.4155 1.4098 1.0927 1.4118 1.0935 1.4113 1.0916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 16 12 14 13 17 19 19 36 8 8 9 3 3 3 13 13 14 5 5 5 12 12 15 4 4 4 12 12 16 1 1 1 13 13 17 1 1 1 2 2 14 6 6 7 2 2 19 10 10 18 18 18 22 19 19 23 20 20 23 11 11 21 1 2 3 4 5 6 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 16 18 29 30 31 33 36 37 37 9 23 23 13 14 24 14 24 24 12 15 26 15 26 26 12 16 25 16 25 25 13 17 27 17 27 27 2 14 28 14 28 28 7 15 15 19 20 20 18 21 21 22 32 32 23 34 34 23 35 35 21 22 22 114.025 118.8694 109.0119 107.0278 109.2297 110.2526 120.9935 119.2623 119.5736 123.5887 118.2718 118.1395 111.9216 105.4241 110.1534 110.9803 109.1586 109.1303 110.328 112.8581 103.9762 110.4635 109.1342 109.8509 111.1345 106.8626 111.0665 109.6325 108.302 109.8342 111.295 111.2253 103.6334 112.3814 110.2194 107.6672 111.6387 112.5881 104.5943 106.5922 110.3067 111.1993 123.6474 110.2632 126.0589 113.3135 124.7751 121.9066 119.1883 122.9385 117.8731 119.9554 119.8393 120.1586 119.3212 121.4833 119.1923 118.1291 121.938 119.9271 118.2384 118.9559 122.8049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 15 15 15 18 18 18 16 16 29 29 29 30 30 30 31 31 31 33 33 36 36 37 37 8 8 9 9 3 3 3 14 14 14 24 24 24 3 3 3 13 13 13 24 24 24 5 5 5 12 12 12 26 26 26 4 4 4 12 12 12 25 25 25 1 1 13 13 27 27 2 2 20 20 2 2 19 19 10 10 18 18 18 18 32 32 19 19 34 34 20 20 35 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 15 15 15 16 16 16 16 16 16 18 18 12 12 12 14 14 14 13 13 13 17 17 19 19 19 19 23 23 23 23 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 13 17 27 2 14 28 1 14 28 19 20 13 14 24 12 16 25 12 15 26 7 15 18 21 18 21 21 22 21 22 5 15 26 5 15 26 5 15 26 4 16 25 4 16 25 4 16 25 1 17 27 1 17 27 1 17 27 1 2 28 1 2 28 1 2 28 6 7 6 7 6 7 10 21 10 21 22 32 22 32 23 34 23 34 23 35 23 35 11 22 11 22 11 21 11 -61.6243 64.5183 179.9358 -77.7974 42.055 162.9212 -73.7186 162.9567 42.1202 -160.934 19.8535 52.7182 173.4755 -68.9184 -51.1174 -170.6929 69.5255 -62.0312 62.0785 -178.9303 4.694 -177.2092 177.7894 -2.1099 2.5574 -177.3419 179.6965 -0.6085 -0.2921 179.403 -73.5904 160.9312 40.06 168.9343 43.4559 -77.4153 48.6166 -76.8618 162.267 57.9357 175.8458 -64.3245 179.307 -62.7829 57.0468 -60.3586 57.5516 177.3813 -108.3408 126.1573 6.0625 15.6943 -109.8076 130.0976 136.1375 10.6356 -109.4592 139.5575 -97.7112 22.5523 19.0176 141.7489 -97.9877 -99.8706 22.8607 143.1242 64.83 -117.1298 -169.6301 8.4102 -48.0673 129.9729 0.008 179.9125 179.2461 -0.8495 -179.6481 2.8326 1.2038 -176.3155 179.9262 0.5788 0.0256 -179.3218 -0.7015 -179.8289 176.8098 -2.3177 -179.8646 0.4529 -0.5021 179.8154 -179.7962 -0.1158 -0.6505 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.1363999999998 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6.566508 8.043722 1.293358 1.294639 4.941569 0.000000 2.661373 3.655143 1.463249 2.470972 2.472771 4.735814 3.804440 9.576871 9.905960 6.059566 9.071318 0.000000 2.510459 3.891147 2.489879 3.830271 1.471262 3.779113 2.907365 9.606404 9.976119 6.260517 9.128955 1.541016 0.000000 2.500661 2.406593 2.387447 1.458357 3.823880 4.448265 3.564379 8.557715 8.667875 4.653333 7.928838 1.537036 2.536404 0.000000 1.486564 3.117888 3.823316 4.234815 2.521004 2.406531 2.492689 8.246718 8.711212 5.511327 7.821914 2.542397 1.553923 2.843765 0.000000 1.465844 1.461435 3.760863 2.408381 4.250844 3.642889 3.625602 7.111202 7.418025 4.090825 6.571925 2.514666 3.009413 1.539729 2.476474 0.000000 2.500465 2.919451 4.621919 4.830903 3.676605 1.387947 1.249708 7.997717 8.137072 4.712458 7.410316 3.563806 2.573372 3.406395 1.543181 3.030685 0.000000 3.107362 1.415087 6.077545 4.293644 6.359138 3.546112 4.289809 5.003563 4.995444 2.433208 4.256133 4.919533 5.075091 3.726737 4.018181 2.476941 3.732552 0.000000 4.471496 2.381098 7.032121 5.121889 7.551255 4.316797 4.865002 4.819497 4.173875 1.385931 3.781147 6.031338 6.190216 4.698957 5.197317 3.713812 4.586584 1.435156 0.000000 3.111667 2.501026 6.710422 4.995662 6.566286 3.810316 5.116802 4.184293 4.799644 3.732686 3.771865 5.396885 5.484996 4.449580 4.253718 2.955934 4.268514 1.407411 2.485077 0.000000 5.494067 3.683191 8.380107 6.369694 8.734831 5.160531 6.079678 3.645317 2.758569 2.461234 2.480460 7.315013 7.434530 6.018956 6.307724 4.893922 5.702271 2.441849 1.415461 2.841390 0.000000 4.466344 3.768242 8.112020 6.268323 7.902880 4.756011 6.287784 2.775661 3.651200 4.254905 2.489267 6.803399 6.862309 5.828072 5.563024 4.352363 5.456958 2.439188 2.869984 1.409754 2.478687 0.000000 5.465265 4.189056 8.822667 6.830783 8.862171 5.327600 6.671579 2.380881 2.380317 3.730086 1.478112 7.615517 7.694938 6.461389 6.435040 5.119264 6.046306 2.778037 2.440060 2.419750 1.411796 1.411298 0.000000 2.672439 4.102594 2.121779 2.726610 2.633368 5.216073 4.695146 9.515476 10.072098 6.651294 9.141411 1.112958 2.176956 2.173104 2.920488 2.724790 4.220638 5.189534 6.429814 5.406348 7.612471 6.772780 7.731065 0.000000 3.090877 2.408890 2.643207 2.126600 4.140817 4.264414 2.911030 8.810181 8.667766 4.204076 8.054512 2.160066 2.733468 1.109932 3.054305 2.182301 3.125933 3.819368 4.536279 4.800396 5.933123 6.138549 6.581099 3.081206 0.000000 3.340169 4.193485 2.599860 4.214889 2.040487 3.900541 2.403204 10.142576 10.302209 6.239895 9.558529 2.168864 1.102483 2.917011 2.189440 3.621244 2.555902 5.455481 6.386911 6.070772 7.688991 7.431392 8.114783 3.068933 2.685554 0.000000 2.049219 4.021374 4.604689 5.200438 2.530173 2.556160 3.212430 8.415250 9.094572 6.370082 8.131941 3.346732 2.194509 3.868122 1.102948 3.361965 2.151975 4.694798 5.913902 4.652531 6.884346 5.845149 6.831807 3.484149 4.151112 2.862749 0.000000 2.044898 2.114922 4.282529 2.435633 4.917314 4.506786 4.723364 6.787985 7.264459 4.482314 6.352914 3.097775 3.847292 2.194844 3.357750 1.103511 4.063192 2.663284 3.918914 2.814728 4.923053 4.104520 4.968986 2.952147 3.037787 4.581196 4.079492 0.000000 4.596153 5.536116 0.990585 3.734846 2.707195 6.318762 4.940029 11.592038 11.860006 7.708114 11.064309 2.016613 2.621910 3.262931 4.119137 4.507117 5.017393 6.868377 7.879377 7.411342 9.215380 8.818746 9.600426 2.443586 3.515430 2.706467 4.718812 5.029097 0.000000 4.328820 4.025214 2.327339 0.993102 4.977399 6.426722 5.280039 9.865412 9.868718 5.741206 9.209526 2.559963 3.999262 1.990297 4.723220 3.264374 5.333573 5.220818 5.985556 5.967183 7.269678 7.253139 7.792948 2.898004 2.429179 4.248266 5.682916 3.381960 3.248894 0.000000 3.325854 5.415623 3.456233 5.006756 0.993087 4.983064 4.736184 10.372732 11.126693 7.985111 10.125380 2.672547 2.028121 4.019853 2.727923 4.238294 4.120815 6.386721 7.679814 6.400102 8.787927 7.699448 8.771291 2.408131 4.564207 2.879657 2.546751 4.713554 3.122681 5.128283 0.000000 2.442762 2.767010 6.286232 4.831106 5.859372 3.708777 5.089111 4.852880 5.774101 4.600623 4.659360 4.891651 4.941643 4.209559 3.710349 2.672970 4.079293 2.169119 3.468337 1.092666 3.933006 2.174648 3.416936 4.737126 4.746174 5.677004 3.963699 2.454410 6.893471 5.775636 5.573395 0.000000 3.823642 3.625081 6.540324 6.336791 5.512153 0.995826 2.428762 7.103544 7.085251 4.476910 6.485280 5.462602 4.527894 5.033233 3.287890 4.300938 1.968491 3.783128 4.228273 4.215916 4.997904 4.997976 5.319853 6.047374 4.665464 4.457852 3.505653 5.184233 6.977842 6.960360 5.879616 4.340441 0.000000 6.524854 4.572941 9.206975 7.159745 9.685019 5.984171 6.770496 3.953219 2.397625 2.749826 2.667257 8.222618 8.347611 6.872201 7.261659 5.860397 6.530064 3.450686 2.194514 3.934133 1.093483 3.453381 2.166750 8.582270 6.679922 8.514194 7.864630 5.914969 10.067180 8.015422 9.790046 5.025810 5.682139 0.000000 4.954386 4.683905 8.767126 6.997451 8.327164 5.347188 7.078633 2.438416 3.979568 5.346288 2.694006 7.404228 7.427095 6.569742 6.089203 5.049853 6.135352 3.440948 3.961081 2.192512 3.456967 1.091590 2.172670 7.238640 6.987310 8.089174 6.205068 4.692941 9.414441 7.984587 8.014641 2.536506 5.663527 4.334854 0.000000 6.048553 3.685782 7.681068 5.861186 8.653363 5.530558 5.387932 6.316247 4.959845 1.015163 5.088898 7.001305 7.202739 5.579983 6.479280 5.094848 5.585508 3.363155 2.097700 4.572764 2.697358 4.879874 4.093839 7.624070 5.059559 7.107637 7.329545 5.451950 8.574894 6.521487 8.969757 5.509610 5.164869 2.563209 5.954675 0.000000 4.640027 2.276713 5.932735 4.295057 6.998760 4.508219 3.980063 6.898613 6.051166 1.016759 5.826086 5.283133 5.533237 3.882870 4.981405 3.601697 4.219151 2.609045 2.081398 4.012446 3.367382 4.809340 4.520805 5.970058 3.305159 5.433781 5.933929 4.136467 6.820151 4.923377 7.348526 4.702238 4.351497 3.757785 5.888080 1.755904 0.000000 0.5516948 0.1236050 0.1190776 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= 247 247 247 247 247 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13861 NPrTT= 72156 LenC2= 11666 LenP2D= 37104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.63D-04 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= 245 245 246 246 246 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1250.05700175800 -1250.19994330391 -0.142941545908 -1250.33786203226 -0.137918728359 -1247.92881334716 2.409048685106 -1250.36853604432 -2.439722697163 -1250.45286144043 -0.084325396106 -1250.53102786172 -0.078166421291 -1250.56103696652 -0.030009104803 -1250.57987137526 -0.018834408738 -1250.58281660935 -0.002945234090 -1250.58302061760 -0.000204008257 -1250.58304396137 -0.000023343764 -1250.58314136862 -0.000097407255 -1250.58314216994 -0.000000801315 -1250.58314117474 0.000000995199 -1250.58314283793 -0.000001663188 -1250.58314379548 -0.000000957552 -1250.58314381815 -0.000000022670 -1250.58314381839 -0.000000000239 -1250.58314381863 -0.000000000241 -1250.58314381866 -0.000000000025 -1250.58314382 21 1.246595354858e+03 -7.107526140703e+03 2.523159564952e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221412 IEndB= 221412 NGot= 402653184 MDV= 402515235 LenX= 402515235 LenY= 402448230 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.25809060e+00 -2.87631323e-01 -4.93370512e-02 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 8 8 8 8 8 8 8 8 8 7 7 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 -0.006966841 0.003620036 -0.031504372 -0.001982466 0.008720228 0.011538316 0.015805261 0.013262309 0.014494983 0.002958608 0.027177192 -0.010089713 0.032701224 -0.015564226 0.003211737 -0.009927856 -0.023714826 -0.017941904 -0.005125743 0.022387224 0.064052723 -0.042561491 0.010477516 -0.086402520 -0.041322579 -0.034271346 0.081884868 0.003944173 -0.006442005 -0.014898521 0.071489629 0.020243485 0.002929562 -0.014516566 -0.006595615 0.008953414 -0.010983246 0.004322571 0.006379899 0.000259966 -0.003293088 -0.010235078 0.008455365 -0.013741811 0.002240517 -0.000150565 0.004400784 0.006966901 0.012231925 -0.018183729 -0.045971973 -0.003666866 -0.005475343 0.015132649 0.005006719 0.008291496 0.006806633 -0.002505302 0.000020289 -0.006126178 -0.009321232 -0.004654022 0.004258158 -0.005554492 0.002468260 -0.015400421 0.005458419 -0.000113375 0.005308514 -0.007944701 -0.004599942 -0.002159618 0.002550817 -0.010474977 -0.006625122 -0.005539594 0.006572368 -0.012963542 -0.001131450 0.004005511 0.016173448 0.007119524 0.004072953 0.010619873 0.002815364 -0.001208152 -0.000297037 0.000956799 0.000321949 -0.000608955 -0.000173255 0.000727348 -0.005983941 0.000334685 -0.000385908 -0.001884995 0.002377660 0.005181818 -0.000311713 -0.000417693 0.000533512 -0.000826396 -0.000539717 -0.000797552 0.002145614 -0.007659311 -0.001735021 0.008211216 0.003524828 0.004444091 -0.001077024 0.086402520 0.019017347 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1250.62240491480 -1250.62249295890 -0.000088044100 -1250.62249182151 0.000001137385 -1250.62249384748 -0.000002025966 -1250.62249384946 -0.000000001976 -1250.62249390035 -0.000000050899 -1250.62249390312 -0.000000002762 -1250.62249390453 -0.000000001418 -1250.62249390452 0.000000000015 -1250.62249390457 -0.000000000053 -1250.62249390 10 1.245265379492e+03 -7.023932355167e+03 2.482228432762e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221412 IEndB= 221412 NGot= 402653184 MDV= 402515235 LenX= 402515235 LenY= 402448230 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.839057 -18.828340 -18.820149 -18.800279 -18.798619 -18.794717 -18.787712 -18.787695 -18.781472 -14.198953 -14.023982 -10.069174 -10.039487 -10.006132 -9.989574 -9.988090 -9.987993 -9.985831 -9.977700 -9.965865 -9.928313 -9.926132 -9.924668 -1.096070 -1.049348 -1.023693 -0.981864 -0.969881 -0.968675 -0.962118 -0.945499 -0.940252 -0.861711 -0.799788 -0.751446 -0.748601 -0.724109 -0.691909 -0.668899 -0.636625 -0.614559 -0.597027 -0.583375 -0.552624 -0.542803 -0.526547 -0.523482 -0.513495 -0.497869 -0.486458 -0.479318 -0.465368 -0.456304 -0.451349 -0.448167 -0.442674 -0.439107 -0.435659 -0.421760 -0.416404 -0.414778 -0.403421 -0.398510 -0.388823 -0.383111 -0.375707 -0.368967 -0.352290 -0.338569 -0.334095 -0.324901 -0.320526 -0.314816 -0.305513 -0.297021 -0.295910 -0.283703 -0.275435 -0.258017 -0.256698 -0.247490 -0.246025 -0.240180 -0.236943 -0.226382 -0.192318 -0.126127 -0.094644 -0.048244 -0.027344 -0.003924 0.006784 0.015360 0.024761 0.035225 0.049383 0.059846 0.064401 0.071064 0.081149 0.094162 0.100960 0.102972 0.104156 0.106395 0.118721 0.123241 0.127533 0.135666 0.147714 0.153188 0.156287 0.159472 0.173084 0.176186 0.182605 0.187092 0.196754 0.205064 0.210253 0.217873 0.226815 0.234755 0.241310 0.246620 0.249804 0.268322 0.284583 0.295839 0.300180 0.309829 0.317314 0.320212 0.324492 0.326341 0.338577 0.346371 0.352832 0.357995 0.361948 0.367164 0.372743 0.375085 0.379606 0.390179 0.391305 0.396889 0.406061 0.411139 0.419762 0.422416 0.429298 0.445342 0.461526 0.466429 0.476248 0.484014 0.487756 0.490992 0.523444 0.530649 0.537157 0.544527 0.556182 0.557985 0.578257 0.590222 0.604655 0.606163 0.621731 0.638354 0.643242 0.651217 0.656124 0.663639 0.681532 0.688290 0.700863 0.710452 0.737711 0.741985 0.752856 0.758987 0.787532 0.789187 0.798413 0.805610 0.816134 0.821668 0.832828 0.851264 0.856551 0.863759 0.879116 0.888636 0.897594 0.911497 0.916834 0.922825 0.952930 0.957738 0.963531 0.983079 0.994909 1.010620 1.017986 1.045052 1.056796 1.066933 1.080162 1.108999 1.117481 1.121928 1.159131 1.170204 1.182678 1.214187 1.245624 1.266471 1.290760 1.303222 1.366120 1.381474 1.418827 1.474758 1.488926 1.558916 1.587106 1.640796 1.673307 1.717256 1.765463 1.776634 1.780668 1.912076 22.248651 22.344952 22.425378 22.495093 22.534016 22.564425 22.576139 22.614444 22.620317 22.632288 22.694576 22.757395 31.356495 31.484176 41.441845 41.444939 41.458803 41.479398 41.507144 41.524957 41.535931 41.570147 41.589473 29.115564 29.115140 29.116409 29.118142 29.116758 29.118166 29.116448 29.117406 29.117936 22.046926 22.046680 15.956906 15.959296 15.957038 15.958225 15.955587 15.958055 15.956961 15.955879 15.954669 15.954108 15.953649 15.954260 2.492120 2.484076 2.404024 2.418060 2.597106 2.837435 2.574718 2.660507 2.817839 1.881815 1.678402 1.830298 1.810082 1.864681 1.720450 1.868935 1.897793 1.917915 1.780727 1.634640 1.928372 1.451593 1.500310 1.525699 1.598146 1.413219 2.356994 1.595254 1.580489 1.698436 1.630564 2.019267 1.826679 2.030746 2.060481 1.872745 1.723042 1.564504 1.508790 1.567339 1.820335 1.576821 1.750745 1.747485 1.998490 1.813966 2.095994 2.236105 2.181251 1.907559 2.357995 1.831886 1.774309 2.284010 2.308680 2.390671 2.438915 2.338283 2.378294 2.249875 1.697113 2.585046 1.624363 2.483506 2.359831 1.557441 1.944244 1.897355 1.729411 1.660020 2.239346 1.927298 1.654574 2.002057 2.155064 2.087597 1.923569 1.996097 1.751072 1.499918 2.148231 2.139039 2.140610 2.080118 1.783250 2.033985 1.755831 2.117732 1.636105 2.301058 1.953212 2.233159 2.461965 2.175983 2.053113 1.453979 2.113834 1.999740 1.911841 2.178485 2.034468 2.118714 1.913410 1.712683 1.557730 1.428762 1.586270 1.665832 1.715144 1.534437 1.413584 1.727564 1.750639 2.056307 2.104615 2.031593 2.142359 2.193537 2.058501 2.014426 1.973165 2.066103 2.261394 2.059318 2.137156 2.021405 1.842859 1.921530 2.299777 2.104169 2.496869 2.534777 1.908755 1.908157 2.076537 2.159552 2.225195 2.033569 2.143566 2.565409 2.141460 2.174679 2.425333 2.805284 2.890596 2.467611 2.386989 2.416337 2.075558 2.496110 2.821146 2.433487 2.488832 2.591666 2.660282 2.473843 2.413165 2.605823 2.542157 2.580562 2.570819 2.885470 2.778421 2.760763 2.834454 2.624965 2.479958 2.897595 2.874782 2.907008 2.853128 2.999825 2.881743 2.529733 2.839839 2.829911 2.887427 2.952727 2.887373 2.844767 2.910516 2.967718 2.871068 2.869605 2.910959 2.930906 2.898550 2.774900 2.925193 2.923790 2.943816 2.975149 2.827567 2.738817 2.968993 3.024562 3.034054 2.946472 3.598026 3.635371 3.425975 3.292973 3.685350 4.741815 4.771062 5.050873 4.797776 4.940634 5.289330 5.198836 5.238531 5.469336 57.410807 57.413952 57.405276 57.401847 57.410791 57.396736 57.406620 57.388557 57.384062 57.395112 57.397492 57.383716 80.066608 80.070919 105.853175 105.852124 105.851878 105.845595 105.845810 105.841644 105.840187 105.838132 105.840524 1.245265379492D+03 PT23368.700S 2017-10-24T07:43:49.000+02:00 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 O O O O O O O O O N N 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 -0.181925 -0.291684 -0.432844 -0.447642 -0.412859 -0.391026 -0.221740 -0.192643 -0.196577 -0.624416 0.027569 -0.194987 -0.213591 -0.136514 -0.177140 -0.118167 0.203244 0.319566 0.254657 -0.272700 -0.531600 -0.428110 0.386558 0.255046 0.285142 0.299373 0.270299 0.271375 0.365913 0.369589 0.339974 0.241112 0.385178 0.282499 0.279990 0.286314 0.342766 0.00000 -18.79472 -18.78771 -18.78770 -18.78147 -14.19895 -14.02398 -10.06917 -10.03949 -10.00613 -9.98957 -9.98809 -9.98799 -9.98583 -9.97770 -9.96586 -9.92831 -9.92613 -9.92467 -1.09607 -1.04935 -1.02369 -0.98186 -0.96988 -0.96868 -0.96212 -0.94550 -0.94025 -0.86171 -0.79979 -0.75145 -0.74860 -0.72411 -0.69191 -0.66890 -0.63662 -0.61456 -0.59703 -0.58337 -0.55262 -0.54280 -0.52655 -0.52348 -0.51349 -0.49787 -0.48646 -0.47932 -0.46537 -0.45630 -0.45135 -0.44817 -0.44267 -0.43911 -0.43566 -0.42176 -0.41640 -0.41478 -0.40342 -0.39851 -0.38882 -0.38311 -0.37571 -0.36897 -0.35229 -0.33857 -0.33410 -0.32490 -0.32053 -0.31482 -0.30551 -0.29702 -0.29591 -0.28370 -0.27543 -0.25802 -0.25670 -0.24749 -0.24603 -0.24018 -0.23694 -0.22638 -0.19232 -0.12613 -0.09464 -0.04824 -0.02734 -0.00392 0.00678 0.01536 0.02476 0.03522 0.04938 0.05985 0.06440 0.07106 0.08115 0.09416 0.10096 0.10297 0.10416 0.10639 0.11872 0.12324 0.12753 0.13567 0.14771 0.15319 0.15629 0.15947 0.17308 0.17619 0.18260 0.18709 0.19675 0.20506 0.21025 0.21787 0.22682 0.23476 0.24131 0.24662 0.24980 0.26832 0.28458 0.29584 0.30018 0.30983 0.31731 0.32021 0.32449 0.32634 0.33858 0.34637 0.35283 0.35799 0.36195 0.36716 0.37274 0.37509 0.37961 0.39018 0.39130 0.39689 0.40606 0.41114 0.41976 0.42242 0.42930 0.44534 0.46153 0.46643 0.47625 0.48401 0.48776 0.49099 0.52344 0.53065 0.53716 0.54453 0.55618 0.55798 0.57826 0.59022 0.60465 0.60616 0.62173 0.63835 0.64324 0.65122 0.65612 0.66364 0.68153 0.68829 0.70086 0.71045 0.73771 0.74198 0.75286 0.75899 0.78753 0.78919 0.79841 0.80561 0.81613 0.82167 0.83283 0.85126 0.85655 0.86376 0.87912 0.88864 0.89759 0.91150 0.91683 0.92282 0.95293 0.95774 0.96353 0.98308 0.99491 1.01062 1.01799 1.04505 1.05680 1.06693 1.08016 1.10900 1.11748 1.12193 1.15913 1.17020 1.18268 1.21419 1.24562 1.26647 1.29076 1.30322 1.36612 1.38147 1.41883 1.47476 1.48893 1.55892 1.58711 1.64080 1.67331 1.71726 1.76546 1.77663 1.78067 1.91208 22.24865 22.34495 22.42538 22.49509 22.53402 22.56442 22.57614 22.61444 22.62032 22.63229 22.69458 22.75740 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1.13275 0.85884 0.98978 0.92928 1.17299 1.05798 1.05733 0.35279 0.38095 0.28935 1.15901 0.83142 0.81097 0.75663 1.00199 1.20414 0.95529 0.23522 0.53631 0.19390 1.15967 0.83046 0.89435 0.65001 1.00302 0.96167 0.94227 0.17560 0.30912 0.06007 1.17442 0.81406 0.74097 0.53878 0.79940 0.86012 0.89764 0.06775 0.10948 0.15921 1.17441 0.81405 0.73962 0.56800 0.79527 0.88255 0.88235 0.08912 0.06777 0.16173 1.17437 0.81395 0.73781 0.57783 0.88034 0.74095 0.95109 0.06117 0.00383 0.18843 1.17443 0.81390 0.74266 0.61651 0.81551 0.84687 0.89914 0.06373 0.05640 0.17490 1.17458 0.81384 0.76387 0.56043 0.84728 0.82249 0.80883 0.09024 0.10188 0.13190 1.17467 0.81390 0.81103 0.22682 0.77006 0.76395 0.89081 0.11072 0.14458 0.09787 1.17439 0.81394 0.77209 0.30447 0.74556 0.85139 0.94911 -0.08417 0.19746 0.03291 1.17437 0.81400 0.76296 0.34242 0.93211 0.80322 0.84486 -0.14416 0.18367 -0.04477 1.17432 0.81410 0.74971 0.54006 0.93911 0.78626 0.91478 0.01192 0.23863 0.06999 1.17426 0.81410 0.74271 0.57179 0.91546 0.80910 0.92409 0.15135 0.24270 0.19900 1.17433 0.81407 0.74738 0.57860 0.90379 0.77976 0.94376 0.11836 0.22740 0.14021 1.17438 0.81399 0.76777 0.35908 0.77833 0.85032 0.94851 -0.08120 0.21250 -0.26041 0.51160 0.25326 0.50880 0.22637 0.50831 0.19205 0.50717 0.20451 0.51005 0.19735 0.47904 0.15157 0.47646 0.15208 0.48661 0.17346 0.51091 0.20138 0.46937 0.14078 0.50545 0.21165 0.50656 0.20926 0.49350 0.18992 0.48605 0.16950 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 O O O O O O O O O N N 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 -0.215613 -0.302455 -0.459803 -0.449123 -0.430121 -0.391307 -0.219788 -0.215160 -0.222042 -0.684896 0.013764 -0.161827 -0.174877 -0.129774 -0.204057 -0.115332 0.195589 0.242866 0.331335 -0.238867 -0.544569 -0.427669 0.436731 0.235143 0.264828 0.299639 0.288322 0.292606 0.369388 0.371460 0.339932 0.287710 0.389848 0.282903 0.284185 0.316579 0.344451 0.00000 2.81359543e+00 1.54969017e-01 3.07204502e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.1514 0.3939 0.7808 7.2047 -169.8345 -133.2906 -121.9541 1.4300 -21.2007 -0.5367 -28.1414 8.4024 19.7390 1.4300 -21.2007 -0.5367 305.8524 -42.4846 34.5986 -11.5738 76.7939 13.4842 -6.6630 12.2386 15.9593 4.8924 -10600.2613 -1282.6317 -906.7956 -198.2566 -381.2187 -236.5367 -79.8059 -191.1075 -0.2993 -1686.6269 -1613.1406 -402.2289 -58.2032 2.6989 -101.1131 0 -1250.6224939 5.705E-9 6.352E-6 -20.9224449,6.2469951,14.6754498,1.0632056,-15.7621865,-0.3990375 C01 [X(C12H14N2O9)] 2.8135954 0.154969 0.3072045 @ 0.000009508 -0.000016862 0.000009150 0.000006839 0.000008306 -0.000001894 -0.000001710 0.000010798 -0.000005978 -0.000007719 0.000004127 -0.000007677 -0.000010647 -0.000003106 -0.000001159 0.000012108 0.000006260 0.000004697 0.000011471 0.000008646 0.000014718 0.000003653 -0.000011836 0.000009907 0.000004825 -0.000008483 0.000002598 0.000001220 -0.000000765 0.000000953 -0.000010530 -0.000006584 0.000002401 0.000002526 -0.000001306 0.000003648 0.000002889 0.000009318 -0.000007147 0.000000179 -0.000000820 0.000000677 -0.000003234 0.000013086 -0.000014519 -0.000008449 0.000011774 -0.000005206 -0.000006680 -0.000009161 -0.000005902 -0.000011277 -0.000003959 0.000000128 0.000005664 -0.000006494 -0.000004527 -0.000007175 -0.000008521 0.000002333 -0.000003550 -0.000003804 0.000000524 0.000003332 -0.000008564 0.000002997 0.000005527 -0.000004361 0.000007639 -0.000006604 0.000006761 -0.000007895 0.000000500 0.000005176 -0.000000781 -0.000004877 0.000008770 0.000001148 0.000004433 -0.000002660 0.000003578 0.000000425 -0.000003743 -0.000000533 -0.000000807 0.000006233 -0.000006143 -0.000001435 0.000002323 -0.000009378 0.000003303 -0.000001757 0.000000243 0.000002887 -0.000003363 0.000000121 0.000002152 0.000003908 0.000006723 0.000000286 -0.000001213 0.000003156 -0.000000480 -0.000008654 0.000003402 0.000003236 0.000006667 -0.000001235 -0.000001791 0.000003861 -0.000000766 316.1363999999998 AuxInfo=1/0/N:22,20,21,23,19,18,12,13,14,15,17,16,10,11,3,5,4,6,7,8,9,2,1/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,19.1,20.1,21.1/rA:37OOOOOOO1O1O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s8s9;s3;s5s12;s4s12;s1s13;s1s2s14;s6s7s15;s2;s10s18;s18;s19;s20;s11s21s22;s12;s14;s13;s15;s16;s3;s4;s5;s20;s6;s21;s22;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000189731 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H14N2O9)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.1363999999998 0 1 AuxInfo=1/0/N:22,20,21,23,19,18,12,13,14,15,17,16,10,11,3,5,4,6,7,8,9,2,1/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,19.1,20.1,21.1/rA:37OOOOOOO1O1O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s8s9;s3;s5s12;s4s12;s1s13;s1s2s14;s6s7s15;s2;s10s18;s18;s19;s20;s11s21s22;s12;s14;s13;s15;s16;s3;s4;s5;s20;s6;s21;s22;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5801.inp" -scrdir="/scratch/" chk=000189731-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000189731 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 16 16 16 16 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000152 0.000046 0.096199 0.028354 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.500421e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2045.8160445656 258 608 258 86 86 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 37 37 37 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 0 316.1363999999998 AuxInfo=1/0/N:22,20,21,23,19,18,12,13,14,15,17,16,10,11,3,5,4,6,7,8,9,2,1/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,19.1,20.1,21.1/rA:37OOOOOOO1O1O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s8s9;s3;s5s12;s4s12;s1s13;s1s2s14;s6s7s15;s2;s10s18;s18;s19;s20;s11s21s22;s12;s14;s13;s15;s16;s3;s4;s5;s20;s6;s21;s22;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.421651 0.000000 4.111512 4.726462 0.000000 3.610304 3.177874 2.795571 0.000000 3.470162 5.269652 3.072402 4.936576 0.000000 2.940233 3.270030 5.918720 5.788074 4.707181 0.000000 3.486113 3.308477 4.520976 4.933788 4.078260 2.326006 0.000000 7.210212 6.408716 10.871550 8.878346 10.609000 7.076576 8.772988 0.000000 7.824252 6.352183 11.045296 8.937021 11.178455 7.315499 8.619851 2.280690 0.000000 5.036657 2.672590 6.824822 5.025475 7.703174 4.713533 4.625800 6.076802 5.074325 0.000000 6.852102 5.666427 10.290900 8.243605 10.254527 6.566509 8.043722 1.293359 1.294638 4.941569 0.000000 2.661373 3.655143 1.463250 2.470973 2.472770 4.735813 3.804440 9.576871 9.905960 6.059566 9.071318 0.000000 2.510458 3.891146 2.489879 3.830270 1.471262 3.779112 2.907365 9.606404 9.976119 6.260517 9.128954 1.541016 0.000000 2.500662 2.406593 2.387448 1.458357 3.823880 4.448265 3.564379 8.557715 8.667874 4.653333 7.928838 1.537037 2.536404 0.000000 1.486564 3.117888 3.823316 4.234815 2.521004 2.406531 2.492688 8.246718 8.711211 5.511327 7.821914 2.542397 1.553923 2.843765 0.000000 1.465844 1.461435 3.760863 2.408381 4.250844 3.642889 3.625602 7.111202 7.418025 4.090826 6.571926 2.514666 3.009413 1.539729 2.476474 0.000000 2.500464 2.919451 4.621918 4.830903 3.676604 1.387947 1.249708 7.997717 8.137071 4.712458 7.410316 3.563805 2.573371 3.406395 1.543180 3.030686 0.000000 3.107362 1.415087 6.077545 4.293644 6.359138 3.546111 4.289809 5.003564 4.995444 2.433208 4.256133 4.919533 5.075090 3.726737 4.018181 2.476941 3.732552 0.000000 4.471496 2.381098 7.032121 5.121890 7.551255 4.316796 4.865002 4.819497 4.173874 1.385931 3.781147 6.031338 6.190216 4.698957 5.197317 3.713813 4.586584 1.435156 0.000000 3.111666 2.501026 6.710422 4.995663 6.566286 3.810316 5.116802 4.184293 4.799644 3.732687 3.771866 5.396885 5.484995 4.449580 4.253718 2.955934 4.268514 1.407412 2.485078 0.000000 5.494066 3.683191 8.380107 6.369695 8.734831 5.160531 6.079678 3.645317 2.758568 2.461234 2.480460 7.315013 7.434530 6.018956 6.307724 4.893922 5.702271 2.441849 1.415460 2.841391 0.000000 4.466344 3.768243 8.112020 6.268323 7.902880 4.756012 6.287785 2.775661 3.651200 4.254906 2.489267 6.803399 6.862309 5.828072 5.563024 4.352363 5.456958 2.439188 2.869985 1.409754 2.478688 0.000000 5.465264 4.189056 8.822668 6.830784 8.862171 5.327601 6.671580 2.380881 2.380316 3.730086 1.478112 7.615517 7.694938 6.461389 6.435040 5.119265 6.046306 2.778037 2.440060 2.419750 1.411796 1.411299 0.000000 2.672440 4.102594 2.121780 2.726610 2.633368 5.216073 4.695146 9.515476 10.072098 6.651294 9.141412 1.112958 2.176956 2.173104 2.920489 2.724790 4.220638 5.189534 6.429815 5.406348 7.612471 6.772780 7.731065 0.000000 3.090876 2.408890 2.643208 2.126600 4.140817 4.264413 2.911030 8.810181 8.667765 4.204076 8.054511 2.160066 2.733468 1.109932 3.054304 2.182301 3.125933 3.819367 4.536279 4.800395 5.933122 6.138548 6.581098 3.081206 0.000000 3.340168 4.193484 2.599860 4.214889 2.040487 3.900540 2.403203 10.142576 10.302209 6.239895 9.558529 2.168863 1.102483 2.917011 2.189439 3.621244 2.555901 5.455481 6.386910 6.070772 7.688991 7.431392 8.114783 3.068933 2.685554 0.000000 2.049219 4.021374 4.604688 5.200438 2.530172 2.556161 3.212430 8.415250 9.094572 6.370082 8.131942 3.346732 2.194508 3.868122 1.102948 3.361965 2.151975 4.694799 5.913903 4.652531 6.884346 5.845150 6.831808 3.484148 4.151112 2.862748 0.000000 2.044898 2.114922 4.282529 2.435633 4.917313 4.506786 4.723364 6.787986 7.264458 4.482314 6.352914 3.097775 3.847291 2.194843 3.357750 1.103510 4.063192 2.663284 3.918914 2.814728 4.923053 4.104520 4.968986 2.952147 3.037786 4.581196 4.079492 0.000000 4.596154 5.536115 0.990584 3.734846 2.707195 6.318761 4.940028 11.592037 11.860005 7.708114 11.064309 2.016613 2.621910 3.262931 4.119136 4.507117 5.017392 6.868377 7.879377 7.411341 9.215380 8.818745 9.600425 2.443586 3.515430 2.706467 4.718811 5.029096 0.000000 4.328819 4.025213 2.327339 0.993101 4.977398 6.426721 5.280039 9.865412 9.868717 5.741206 9.209525 2.559963 3.999261 1.990296 4.723219 3.264373 5.333572 5.220818 5.985556 5.967183 7.269678 7.253138 7.792947 2.898004 2.429179 4.248265 5.682915 3.381959 3.248893 0.000000 3.325855 5.415623 3.456232 5.006756 0.993087 4.983064 4.736183 10.372733 11.126693 7.985111 10.125381 2.672546 2.028121 4.019854 2.727923 4.238294 4.120815 6.386721 7.679814 6.400102 8.787928 7.699448 8.771292 2.408131 4.564207 2.879657 2.546750 4.713554 3.122681 5.128282 0.000000 2.442762 2.767011 6.286232 4.831106 5.859372 3.708777 5.089111 4.852880 5.774101 4.600623 4.659360 4.891651 4.941643 4.209559 3.710349 2.672970 4.079293 2.169120 3.468337 1.092666 3.933007 2.174648 3.416936 4.737126 4.746174 5.677004 3.963699 2.454411 6.893471 5.775636 5.573396 0.000000 3.823641 3.625082 6.540324 6.336791 5.512153 0.995826 2.428762 7.103545 7.085251 4.476910 6.485280 5.462602 4.527894 5.033234 3.287890 4.300939 1.968492 3.783129 4.228274 4.215916 4.997904 4.997977 5.319853 6.047375 4.665465 4.457852 3.505654 5.184233 6.977842 6.960360 5.879616 4.340442 0.000000 6.524853 4.572941 9.206975 7.159746 9.685019 5.984171 6.770497 3.953219 2.397625 2.749826 2.667257 8.222619 8.347611 6.872201 7.261659 5.860398 6.530064 3.450686 2.194514 3.934134 1.093483 3.453382 2.166750 8.582270 6.679922 8.514193 7.864631 5.914969 10.067179 8.015421 9.790046 5.025810 5.682140 0.000000 4.954385 4.683905 8.767126 6.997451 8.327163 5.347188 7.078633 2.438416 3.979568 5.346288 2.694007 7.404228 7.427095 6.569742 6.089203 5.049853 6.135352 3.440948 3.961081 2.192512 3.456967 1.091590 2.172670 7.238639 6.987309 8.089173 6.205068 4.692941 9.414440 7.984586 8.014641 2.536506 5.663527 4.334855 0.000000 6.048553 3.685782 7.681068 5.861186 8.653363 5.530558 5.387932 6.316248 4.959844 1.015163 5.088898 7.001306 7.202739 5.579983 6.479280 5.094848 5.585509 3.363155 2.097701 4.572765 2.697358 4.879875 4.093839 7.624070 5.059559 7.107637 7.329545 5.451949 8.574894 6.521487 8.969757 5.509610 5.164869 2.563209 5.954675 0.000000 4.640027 2.276713 5.932735 4.295058 6.998760 4.508219 3.980063 6.898613 6.051166 1.016759 5.826086 5.283133 5.533237 3.882870 4.981405 3.601697 4.219151 2.609044 2.081398 4.012447 3.367382 4.809340 4.520805 5.970059 3.305159 5.433781 5.933929 4.136467 6.820151 4.923377 7.348526 4.702238 4.351497 3.757785 5.888080 1.755904 0.000000 C12H14N2O9 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 0 316.1363999999998 AuxInfo=1/0/N:22,20,21,23,19,18,12,13,14,15,17,16,10,11,3,5,4,6,7,8,9,2,1/E:(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,19.1,20.1,21.1/rA:37OOOOOOO1O1O1NNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;s8s9;s3;s5s12;s4s12;s1s13;s1s2s14;s6s7s15;s2;s10s18;s18;s19;s20;s11s21s22;s12;s14;s13;s15;s16;s3;s4;s5;s20;s6;s21;s22;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5516948 0.1236050 0.1190776 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= 13861 NPrTT= 72156 LenC2= 11666 LenP2D= 37104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.63D-04 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= 245 245 245 246 246 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1250.08154394398 -1250.25857354276 -0.177029598772 -1250.49652353359 -0.237949990838 -1249.24578377626 1.250739757332 -1250.47517080526 -1.229387028996 -1250.60021177594 -0.125040970681 -1250.59607383457 0.004137941373 -1250.61604920367 -0.019975369099 -1250.62250679107 -0.006457587406 -1250.62259984086 -0.000093049791 -1250.62261876334 -0.000018922474 -1250.62262235007 -0.000003586738 -1250.62245648607 0.000165864001 -1250.62245974947 -0.000003263398 -1250.62245486652 0.000004882953 -1250.62245982281 -0.000004956287 -1250.62246014241 -0.000000319600 -1250.62246014656 -0.000000004152 -1250.62246014740 -0.000000000845 -1250.62246014750 -0.000000000101 -1250.62246014747 0.000000000031 -1250.62246015 21 1.245265513892e+03 -7.023932313130e+03 2.482228294525e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221836 IEndB= 221836 NGot= 402653184 MDV= 402514811 LenX= 402514811 LenY= 402447806 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652552 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 8.02D+02 1.88D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 2.95D+02 3.69D+00. 111 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 1.07D+00 8.75D-02. 111 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 8.91D-04 3.61D-03. 95 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 2.38D-07 4.02D-05. 15 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 2.77D-11 7.12D-07. 3 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 8.79D-15 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 557 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.230 11.814 133.180 3.048 27.055 158.873 489.788 30.846 244.822 15.218 114.508 378.621 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4994S 2017-10-24T08:04:47.000+02:00 -18.83905 -18.82833 -18.82014 -18.80028 -18.79862 -18.79472 -18.78771 -18.78769 -18.78147 -14.19895 -14.02399 -10.06918 -10.03948 -10.00613 -9.98957 -9.98809 -9.98799 -9.98583 -9.97770 -9.96587 -9.92832 -9.92614 -9.92468 -1.09607 -1.04935 -1.02369 -0.98186 -0.96988 -0.96868 -0.96212 -0.94550 -0.94025 -0.86171 -0.79979 -0.75144 -0.74860 -0.72411 -0.69191 -0.66890 -0.63663 -0.61456 -0.59703 -0.58338 -0.55262 -0.54281 -0.52655 -0.52348 -0.51349 -0.49787 -0.48646 -0.47932 -0.46537 -0.45630 -0.45135 -0.44817 -0.44267 -0.43911 -0.43566 -0.42176 -0.41641 -0.41478 -0.40342 -0.39851 -0.38883 -0.38311 -0.37571 -0.36897 -0.35229 -0.33857 -0.33410 -0.32490 -0.32053 -0.31481 -0.30552 -0.29702 -0.29591 -0.28370 -0.27544 -0.25802 -0.25670 -0.24749 -0.24603 -0.24018 -0.23694 -0.22638 -0.19232 -0.12613 -0.09464 -0.04825 -0.02735 -0.00392 0.00678 0.01537 0.02475 0.03523 0.04939 0.05985 0.06440 0.07106 0.08115 0.09416 0.10095 0.10297 0.10416 0.10639 0.11872 0.12324 0.12753 0.13566 0.14771 0.15319 0.15628 0.15946 0.17308 0.17618 0.18260 0.18709 0.19675 0.20503 0.21025 0.21786 0.22680 0.23476 0.24130 0.24661 0.24979 0.26830 0.28451 0.29583 0.30016 0.30982 0.31732 0.32020 0.32447 0.32635 0.33859 0.34634 0.35282 0.35799 0.36195 0.36716 0.37276 0.37509 0.37962 0.39018 0.39130 0.39688 0.40605 0.41112 0.41972 0.42244 0.42930 0.44537 0.46155 0.46644 0.47624 0.48403 0.48775 0.49099 0.52343 0.53065 0.53718 0.54453 0.55617 0.55798 0.57825 0.59022 0.60467 0.60616 0.62175 0.63836 0.64320 0.65123 0.65611 0.66366 0.68153 0.68830 0.70087 0.71044 0.73771 0.74200 0.75287 0.75898 0.78755 0.78919 0.79841 0.80560 0.81613 0.82166 0.83283 0.85127 0.85656 0.86376 0.87912 0.88865 0.89759 0.91150 0.91683 0.92281 0.95292 0.95775 0.96352 0.98308 0.99491 1.01058 1.01798 1.04505 1.05678 1.06688 1.08012 1.10899 1.11748 1.12193 1.15912 1.17020 1.18268 1.21418 1.24561 1.26644 1.29074 1.30321 1.36612 1.38149 1.41883 1.47477 1.48892 1.55892 1.58710 1.64080 1.67332 1.71725 1.76546 1.77663 1.78066 1.91211 22.24865 22.34495 22.42538 22.49510 22.53401 22.56443 22.57613 22.61444 22.62032 22.63229 22.69457 22.75739 31.35650 31.48417 41.44184 41.44494 41.45881 41.47940 41.50714 41.52496 41.53593 41.57015 41.58948 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 O O O O O O O O O N N 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 -0.215612 -0.302483 -0.459807 -0.449104 -0.430151 -0.391366 -0.219817 -0.215155 -0.222032 -0.684842 0.013774 -0.161766 -0.174725 -0.129850 -0.204201 -0.115299 0.195765 0.242834 0.331380 -0.239136 -0.544622 -0.427444 0.436568 0.235117 0.264822 0.299572 0.288387 0.292663 0.369389 0.371471 0.339931 0.287820 0.389836 0.282930 0.284153 0.316568 0.344430 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O O O O O N N C C C C C C C C C C C C -0.215612 -0.302483 -0.090418 -0.077633 -0.090219 -0.001529 -0.219817 -0.215155 -0.222032 -0.023844 0.013774 0.073351 0.124847 0.134972 0.084186 0.177364 0.195765 0.242834 0.331380 0.048683 -0.261692 -0.143291 0.436568 0.00000 2.81726084e+00 4.92246074e-02 3.10333425e-01 2.72230437e+02 1.18144237e+01 1.33179731e+02 3.04789680e+00 2.70549434e+01 1.58872695e+02 -12.5724 -7.0814 -3.7693 -0.0006 0.0006 0.0007 15.9002 20.5994 30.5230 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4476 20.4131 30.3820 57.2718 61.4990 65.7870 79.6062 97.8597 138.0474 156.1811 173.3999 186.3726 205.0603 219.4538 228.3230 249.2445 289.7524 310.4891 336.6092 345.6202 351.3090 379.7548 386.7996 399.6268 412.4692 422.6082 425.5448 444.9587 449.8216 487.5749 498.6914 520.4151 529.1707 539.8179 559.5517 569.2948 571.2404 600.3471 633.0017 639.0471 669.4966 699.6070 719.8033 736.3055 751.0404 767.9414 820.1392 863.5801 892.3366 893.2794 908.7336 926.4815 936.9899 950.3410 961.7345 1012.6475 1029.8439 1036.7063 1037.9887 1055.6652 1061.1544 1080.7131 1087.2990 1113.7112 1136.7773 1180.6065 1186.7129 1216.5688 1218.0054 1230.7861 1247.1853 1260.1193 1278.0738 1280.0922 1288.6400 1302.8757 1313.8870 1319.2133 1341.8805 1347.5923 1364.2617 1388.0556 1389.6384 1404.0388 1426.7878 1451.0254 1510.1479 1589.8918 1611.9454 1638.7740 1649.5547 2953.5385 2990.9446 3063.4349 3067.9258 3080.2484 3172.3482 3173.7989 3197.9988 3515.1565 3530.1358 3541.0328 3562.9252 3571.9091 3708.2571 6.1900 8.2212 7.2392 9.9386 11.0365 7.5279 8.4942 7.5061 8.2895 7.2759 6.2249 6.4094 5.0027 5.8053 4.6405 4.6487 5.0563 4.9787 5.7631 1.2156 4.7776 6.8804 6.2525 2.6200 1.2764 2.4288 2.1901 1.2523 2.6415 3.6767 1.2500 4.2939 5.4317 5.7835 5.1475 1.9704 3.6863 2.8979 5.2532 6.3821 3.0941 5.5163 5.0654 3.8634 10.5530 5.3148 1.4707 5.8774 6.4731 1.5796 7.0798 4.3546 4.8667 1.3954 5.2407 3.3656 3.3149 2.3593 2.6542 3.1151 2.5627 2.8530 1.7054 3.1958 1.5609 1.4005 2.7720 1.6997 3.1498 1.1975 1.2771 1.2075 1.3169 1.4375 1.4455 2.2965 1.3074 1.2589 1.6849 1.4383 12.8512 1.6230 1.2024 1.5276 5.3020 4.6838 3.8664 6.6185 1.7513 2.5362 8.8712 1.0827 1.0844 1.0864 1.0862 1.0858 1.0918 1.0903 1.0958 1.0643 1.0660 1.0653 1.0448 1.0660 1.1045 0.0009 0.0020 0.0039 0.0192 0.0246 0.0192 0.0317 0.0424 0.0931 0.1046 0.1103 0.1312 0.1239 0.1647 0.1425 0.1702 0.2501 0.2828 0.3847 0.0856 0.3474 0.5846 0.5512 0.2465 0.1279 0.2556 0.2337 0.1461 0.3149 0.5150 0.1832 0.6852 0.8961 0.9930 0.9496 0.3763 0.7087 0.6154 1.2402 1.5356 0.8171 1.5908 1.5463 1.2341 3.5071 1.8467 0.5828 2.5825 3.0368 0.7426 3.4446 2.2023 2.5174 0.7425 2.8560 2.0334 2.0714 1.4940 1.6849 2.0454 1.7002 1.9632 1.1879 2.3355 1.1884 1.1501 2.3001 1.4821 2.7532 1.0688 1.1704 1.1297 1.2674 1.3879 1.4143 2.2968 1.3297 1.2908 1.7876 1.5390 14.0925 1.8425 1.3681 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