Gaussian 09 GINC-KIMIK2031 CBGUSER 000233570 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 260.1607999999998 0 1 AuxInfo=1/0/N:7,8,9,10,13,14,15,16,19,20,11,12,17,18,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:38OOO1O1NNCCCCC3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6;s6;s5;s6;s1s7;s1s8;s2s9;s2s10;s3s11;s4s12;s11s18;s12s17;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6027.inp" -scrdir="/scratch/" chk=000233570.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000233570 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 13 14 15 16 17 18 7 8 11 9 10 12 13 21 22 14 23 24 15 25 26 16 27 28 17 19 18 20 29 30 31 32 33 34 35 36 20 19 37 38 1.4433 1.4402 1.4433 1.4402 1.2215 1.2215 1.4869 1.4921 1.3648 1.4869 1.4921 1.3648 1.5363 1.1224 1.1147 1.5384 1.115 1.1155 1.5363 1.1147 1.1224 1.5384 1.1155 1.115 1.5465 1.3784 1.5465 1.3784 1.1055 1.104 1.1044 1.1054 1.104 1.1055 1.1054 1.1044 1.4297 1.4297 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 15 7 7 8 9 9 10 5 5 5 13 13 21 5 5 5 14 14 23 6 6 6 15 15 25 6 6 6 16 16 27 5 5 17 6 6 18 1 1 1 7 7 29 1 1 1 8 8 31 2 2 2 9 9 33 2 2 2 10 10 35 3 3 11 4 4 12 11 11 18 12 12 17 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 14 16 8 11 11 10 12 12 13 21 22 21 22 22 14 23 24 23 24 24 15 25 26 25 26 26 16 27 28 27 28 28 17 19 19 18 20 20 7 29 30 29 30 30 8 31 32 31 32 32 9 33 34 33 34 34 10 35 36 35 36 36 11 20 20 12 19 19 18 37 37 17 38 38 112.962 112.962 111.1073 125.5971 121.6421 111.1073 125.5972 121.6427 109.7398 111.9016 107.9567 110.4975 110.4055 106.2579 109.6973 107.9601 111.3042 110.2892 110.728 106.7875 109.7399 107.957 111.9018 110.4055 110.4976 106.2573 109.6973 111.3044 107.9602 110.728 110.289 106.7874 120.8849 121.6883 117.3292 120.8846 121.6887 117.3291 110.5858 102.2937 109.2331 112.0378 112.2031 110.0266 110.3479 109.3282 102.4245 112.0655 112.1241 110.1142 110.5861 109.2331 102.2937 112.203 112.0376 110.0265 110.3478 102.4244 109.3283 112.1241 112.0656 110.1142 120.4072 123.0114 116.5814 120.4072 123.0112 116.5815 126.0665 120.6853 113.2447 126.0665 120.6854 113.2445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 13 13 13 16 16 16 15 15 15 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 5 5 19 19 5 5 17 17 6 6 20 20 6 6 18 18 3 3 11 11 4 4 12 12 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 13 13 13 14 14 14 15 15 15 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 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 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 20 19 19 19 19 7 29 30 8 31 32 9 33 34 10 35 36 13 21 22 13 21 22 14 23 24 14 23 24 17 19 17 19 15 25 26 15 25 26 16 27 28 16 27 28 18 20 18 20 1 29 30 1 29 30 1 29 30 1 31 32 1 31 32 1 31 32 2 33 34 2 33 34 2 33 34 2 35 36 2 35 36 2 35 36 3 20 3 20 18 37 18 37 4 19 4 19 17 38 17 38 12 38 12 38 11 37 11 37 -57.9364 -177.4129 66.0203 58.0056 -65.683 177.5447 57.9362 -66.0206 177.4126 -58.0058 -177.5448 65.6829 -56.2193 -179.2598 64.1579 109.2251 -13.8153 -130.3976 56.3949 -63.8185 179.2905 -109.7163 130.0703 13.1793 12.484 -171.2054 176.4983 -7.1911 56.2189 -64.1586 179.2597 -109.2285 130.3941 13.8123 -56.395 -179.2907 63.8182 109.7189 -13.1769 -130.0679 -12.4829 171.206 -176.5003 7.1886 55.8734 169.2899 -66.3595 179.7382 -66.8454 57.5053 -63.0059 50.4106 174.7612 -56.1227 65.9665 -169.6061 62.663 -175.2478 -50.8204 -179.3583 -57.2691 67.1583 -55.8729 66.3602 -169.2894 63.0067 -174.7602 -50.4098 -179.7381 -57.505 66.8454 56.1231 169.6064 -65.9662 179.359 -67.1577 57.2698 -62.6626 50.8207 175.2481 -5.1217 174.828 178.4119 -1.6384 -174.6257 4.6409 1.8104 -178.923 5.1053 -174.8372 -178.4278 1.6297 174.6313 -4.6354 -1.8054 178.928 -178.254 1.0596 1.7977 -178.8886 178.265 -1.0486 -1.7941 178.8923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 10523 LenP2D= 33919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.66D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00541 0.00594 0.00597 0.00718 0.00806 0.01033 0.01071 0.01194 0.01661 0.01670 0.01738 0.01853 0.02043 0.02057 0.02084 0.02179 0.03048 0.03184 0.03863 0.04082 0.04171 0.04198 0.04680 0.04820 0.04993 0.05007 0.05436 0.05515 0.05741 0.05764 0.06146 0.06263 0.06371 0.06425 0.07762 0.08713 0.08775 0.08823 0.08916 0.08958 0.09048 0.09275 0.10777 0.10817 0.11500 0.11600 0.11652 0.12118 0.13026 0.13231 0.15946 0.16001 0.16221 0.16323 0.16487 0.16586 0.21025 0.22885 0.23408 0.23872 0.24106 0.24305 0.24400 0.24973 0.25241 0.27149 0.27407 0.27487 0.28054 0.28766 0.29317 0.31301 0.31385 0.31950 0.32007 0.32060 0.32076 0.32092 0.32109 0.32135 0.32547 0.32735 0.33078 0.33079 0.33091 0.33132 0.33202 0.33217 0.33246 0.33372 0.33735 0.34277 0.35197 0.38074 0.38118 0.38348 0.38518 0.38860 0.41246 0.46828 0.48247 0.51564 0.59847 0.66329 0.71086 0.84630 0.94749 RFO step: Lambda=-3.91683913D-07. 1 2 3 0.00166263 0.00000149 0.00000000 0.00000095 0.00000053 0.00000053 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 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 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 2.78810 2.77816 2.78810 2.77818 2.43502 2.43502 2.81583 2.80386 2.61176 2.81578 2.80388 2.61173 2.91934 2.07684 2.09218 2.92285 2.09198 2.07695 2.91934 2.09218 2.07687 2.92285 2.07692 2.09198 2.89509 2.64540 2.89491 2.64541 2.08253 2.10012 2.09981 2.08316 2.10012 2.08253 2.08315 2.09982 2.72388 2.72388 2.06486 2.06484 1.92774 1.92778 1.91938 2.20208 2.13791 1.91942 2.20169 2.13826 1.90223 1.91219 1.88354 1.95401 1.90781 1.90275 1.91704 1.87427 1.94740 1.89181 1.94605 1.88473 1.90221 1.88357 1.91213 1.90786 1.95402 1.90275 1.91700 1.94749 1.87424 1.94607 1.89178 1.88470 2.10201 2.13785 2.04193 2.10154 2.13828 2.04199 1.95300 1.83771 1.91665 1.92874 1.91527 1.91096 1.92271 1.92637 1.84368 1.92060 1.93801 1.91126 1.95297 1.91666 1.83772 1.91528 1.92874 1.91096 1.92271 1.84368 1.92637 1.93801 1.92059 1.91126 2.13210 2.09614 2.05440 2.13188 2.09633 2.05442 2.18677 2.13013 1.96546 2.18674 2.13018 1.96544 -0.99389 -3.08987 1.13754 0.99723 -1.12723 3.09152 0.99388 -1.13754 3.08986 -0.99721 -3.09151 1.12725 -1.01745 3.12223 1.05264 1.89441 -0.24909 -2.31868 1.04717 -1.00666 -3.06881 -1.87471 2.35464 0.29249 0.36238 -2.83758 -3.03576 0.04746 1.01751 -1.05264 -3.12221 -1.89446 2.31858 0.24901 -1.04719 3.06873 1.00657 1.87468 -0.29259 -2.35474 -0.36198 2.83754 3.03610 -0.04757 0.99546 3.03736 -1.13676 3.11368 -1.12761 0.98146 -1.05936 0.98253 3.09160 -1.03277 1.09512 -3.06905 1.01013 3.13801 -1.02616 3.08243 -1.07287 1.04614 -0.99548 1.13673 -3.03737 1.05939 -3.09158 -0.98250 -3.11361 -0.98140 1.12768 1.03271 3.06899 -1.09518 -3.08238 -1.04610 1.07291 -1.01012 1.02617 -3.13801 -0.00835 3.09797 -3.09469 0.01162 -3.09755 0.09112 -0.01243 -3.10695 0.00796 -3.09787 3.09473 -0.01109 3.09774 -0.09100 0.01221 3.10665 3.09452 -0.00379 -0.01255 -3.11086 -3.09434 0.00403 0.01224 3.11062 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00003 0.00004 0.00000 0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00004 0.00002 0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00014 0.00013 -0.00002 0.00016 -0.00014 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00017 0.00017 0.00000 0.00022 -0.00018 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00007 0.00007 0.00000 0.00011 -0.00009 -0.00002 0.00002 0.00001 -0.00003 0.00004 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00002 0.00000 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0.00007 0.00002 0.00000 -0.00004 -0.00009 0.00005 0.00001 -0.00004 0.00010 0.00002 -0.00009 0.00006 -0.00002 -0.00013 0.00011 0.00002 -0.00008 -0.00009 0.00000 -0.00005 -0.00003 0.00006 0.00001 0.00001 0.00010 0.00006 0.00010 0.00014 0.00001 0.00006 -0.00012 0.00007 -0.00004 0.00015 -0.00018 -0.00015 -0.00002 0.00001 0.00017 -0.00004 0.00002 -0.00019 -0.00001 0.00019 -0.00005 0.00014 0.00004 -0.00014 0.00001 -0.00017 -0.00002 0.00010 -0.00002 0.00008 -0.00006 -0.00006 -0.00001 0.00003 -0.00003 0.00005 0.00000 0.00001 -0.00005 0.00000 -0.00001 -0.00006 -0.00002 0.00000 -0.00005 -0.00001 -0.00003 -0.00005 0.00003 -0.00002 0.00002 0.00000 0.00021 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00004 0.00004 0.00002 0.00003 0.00015 0.00012 0.00006 -0.00040 0.00005 0.00001 -0.00001 -0.00031 -0.00013 -0.00004 0.00001 0.00024 0.00015 -0.00024 0.00000 -0.00014 -0.00007 -0.00010 0.00035 -0.00007 -0.00010 -0.00001 0.00002 0.00011 0.00024 -0.00026 0.00005 -0.00016 -0.00011 0.00031 -0.00006 -0.00004 -0.00034 0.00025 0.00009 0.00014 -0.00019 0.00002 0.00005 0.00004 0.00000 0.00001 -0.00006 -0.00005 -0.00011 0.00002 0.00000 0.00007 0.00004 -0.00002 0.00008 0.00000 0.00003 -0.00006 0.00001 -0.00005 -0.00012 0.00000 0.00002 0.00004 0.00007 -0.00002 -0.00016 0.00021 -0.00006 0.00006 0.00001 -0.00008 -0.00001 -0.00004 0.00002 0.00003 -0.00010 0.00004 0.00008 0.00001 0.00004 -0.00016 -0.00018 -0.00017 -0.00008 -0.00005 0.00000 0.00014 0.00015 0.00017 -0.00010 -0.00029 0.00001 -0.00142 -0.00161 -0.00131 0.00020 0.00039 0.00059 0.00153 0.00172 0.00192 0.00251 0.00246 0.00103 0.00098 0.00004 -0.00002 0.00029 0.00150 0.00144 0.00175 -0.00018 -0.00050 -0.00029 -0.00153 -0.00185 -0.00164 -0.00298 -0.00250 -0.00140 -0.00092 -0.00007 0.00002 -0.00007 -0.00005 0.00004 -0.00005 -0.00009 -0.00001 -0.00009 0.00008 0.00008 0.00013 -0.00013 -0.00013 -0.00009 -0.00007 -0.00007 -0.00003 0.00008 0.00009 -0.00001 0.00006 0.00007 -0.00003 -0.00004 -0.00003 -0.00013 -0.00003 -0.00007 -0.00002 0.00002 -0.00002 0.00002 0.00012 0.00007 0.00012 0.00072 0.00000 0.00076 0.00005 -0.00019 0.00067 -0.00026 0.00060 -0.00045 -0.00020 -0.00092 -0.00067 0.00006 -0.00072 0.00052 -0.00025 -0.00092 -0.00021 -0.00021 0.00050 0.00081 0.00002 0.00057 -0.00022 2.78808 2.77826 2.78808 2.77826 2.43496 2.43496 2.81583 2.80389 2.61173 2.81583 2.80389 2.61173 2.91929 2.07684 2.09217 2.92280 2.09196 2.07694 2.91929 2.09217 2.07684 2.92280 2.07694 2.09196 2.89510 2.64540 2.89511 2.64540 2.08253 2.10013 2.09981 2.08315 2.10013 2.08253 2.08315 2.09981 2.72392 2.72392 2.06488 2.06488 1.92790 1.92789 1.91944 2.20168 2.13796 1.91944 2.20169 2.13796 1.90210 1.91215 1.88355 1.95425 1.90796 1.90250 1.91704 1.87413 1.94733 1.89171 1.94639 1.88466 1.90210 1.88355 1.91215 1.90796 1.95426 1.90249 1.91705 1.94733 1.87413 1.94638 1.89171 1.88467 2.10167 2.13810 2.04202 2.10168 2.13809 2.04202 1.95305 1.83775 1.91666 1.92875 1.91522 1.91091 1.92259 1.92640 1.84368 1.92066 1.93805 1.91124 1.95305 1.91666 1.83775 1.91522 1.92875 1.91091 1.92260 1.84368 1.92640 1.93805 1.92066 1.91124 2.13194 2.09635 2.05434 2.13195 2.09634 2.05434 2.18676 2.13009 1.96548 2.18676 2.13008 1.96548 -0.99381 -3.08985 1.13758 0.99707 -1.12741 3.09136 0.99381 -1.13758 3.08985 -0.99707 -3.09136 1.12742 -1.01755 3.12194 1.05265 1.89299 -0.25070 -2.31999 1.04737 -1.00627 -3.06822 -1.87318 2.35636 0.29441 0.36489 -2.83512 -3.03473 0.04844 1.01755 -1.05265 -3.12192 -1.89296 2.32002 0.25075 -1.04736 3.06823 1.00628 1.87315 -0.29444 -2.35638 -0.36496 2.83504 3.03470 -0.04849 0.99539 3.03737 -1.13682 3.11363 -1.12757 0.98142 -1.05946 0.98252 3.09151 -1.03268 1.09520 -3.06892 1.00999 3.13788 -1.02625 3.08236 -1.07294 1.04612 -0.99540 1.13682 -3.03738 1.05945 -3.09151 -0.98253 -3.11365 -0.98143 1.12755 1.03268 3.06893 -1.09520 -3.08236 -1.04612 1.07294 -1.01000 1.02624 -3.13788 -0.00763 3.09797 -3.09393 0.01167 -3.09774 0.09178 -0.01269 -3.10635 0.00750 -3.09807 3.09382 -0.01176 3.09779 -0.09172 0.01273 3.10640 3.09360 -0.00399 -0.01276 -3.11036 -3.09353 0.00406 0.01281 3.11040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000221 0.000037 0.008482 0.001663 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.314788e-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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 13 14 15 16 17 18 7 8 11 9 10 12 13 21 22 14 23 24 15 25 26 16 27 28 17 19 18 20 29 30 31 32 33 34 35 36 20 19 37 38 1.4754 1.4701 1.4754 1.4701 1.2886 1.2886 1.4901 1.4837 1.3821 1.49 1.4838 1.3821 1.5448 1.099 1.1071 1.5467 1.107 1.0991 1.5448 1.1071 1.099 1.5467 1.0991 1.107 1.532 1.3999 1.5319 1.3999 1.102 1.1113 1.1112 1.1024 1.1113 1.102 1.1024 1.1112 1.4414 1.4414 1.0927 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 13 15 7 7 8 9 9 10 5 5 5 13 13 21 5 5 5 14 14 23 6 6 6 15 15 25 6 6 6 16 16 27 5 5 17 6 6 18 1 1 1 7 7 29 1 1 1 8 8 31 2 2 2 9 9 33 2 2 2 10 10 35 3 3 11 4 4 12 11 11 18 12 12 17 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 14 16 8 11 11 10 12 12 13 21 22 21 22 22 14 23 24 23 24 24 15 25 26 25 26 26 16 27 28 27 28 28 17 19 19 18 20 20 7 29 30 29 30 30 8 31 32 31 32 32 9 33 34 33 34 34 10 35 36 35 36 36 11 20 20 12 19 19 18 37 37 17 38 38 110.4516 110.4534 109.9723 126.1698 122.4933 109.9748 126.1477 122.5135 108.9896 109.5602 107.9189 111.9565 109.3096 109.0194 109.8382 107.3877 111.578 108.3926 111.5002 107.9871 108.9884 107.9204 109.5568 109.312 111.9571 109.0196 109.836 111.5831 107.3863 111.5016 108.391 107.9856 120.4362 122.4899 116.9942 120.4093 122.5146 116.9976 111.8987 105.293 109.8162 110.5089 109.7369 109.4899 110.163 110.373 105.635 110.0421 111.0398 109.5074 111.8971 109.8166 105.2937 109.7374 110.5089 109.4901 110.1633 105.635 110.3731 111.0396 110.042 109.5073 122.1605 120.1001 117.7085 122.148 120.1108 117.7094 125.2924 122.0472 112.6128 125.2907 122.0504 112.6112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 14 14 14 13 13 13 16 16 16 15 15 15 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 5 5 5 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 5 5 19 19 5 5 17 17 6 6 20 20 6 6 18 18 3 3 11 11 4 4 12 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 13 13 13 14 14 14 15 15 15 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 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 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 20 20 20 20 19 19 19 7 29 30 8 31 32 9 33 34 10 35 36 13 21 22 13 21 22 14 23 24 14 23 24 17 19 17 19 15 25 26 15 25 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 260.1607999999998 AuxInfo=1/0/N:7,8,9,10,13,14,15,16,19,20,11,12,17,18,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:38OOO1O1NNCCCCC3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6;s6;s5;s6;s1s7;s1s8;s2s9;s2s10;s3s11;s4s12;s11s18;s12s17;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.867541 0.000000 4.929869 7.016113 0.000000 7.016041 4.929979 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0.27608 0.51480 0.27600 0.51339 0.26136 0.51534 0.27608 0.51352 0.26130 0.51339 0.26135 0.51480 0.27600 0.51400 0.26373 0.51400 0.26373 0.0001 0.0002 -0.0006 0.0006 -121.3184 -118.5141 -118.3242 -9.8984 1.4432 -3.8388 -1.9328 0.8714 1.0614 -9.8984 1.4432 -3.8388 0.0002 0.0035 -0.0050 0.0022 -0.0038 0.0047 -0.0038 -0.0050 -0.0029 -0.0009 -9505.6251 -1163.0682 -503.3101 71.9466 75.9571 -22.3285 -213.5252 -95.7513 -190.9831 -1309.7509 -1382.0252 -289.9291 5.3288 -63.4176 3.9160 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.1607999999998 AuxInfo=1/0/N:7,8,9,10,13,14,15,16,19,20,11,12,17,18,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:38OOO1O1NNCCCCC3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6;s6;s5;s6;s1s7;s1s8;s2s9;s2s10;s3s11;s4s12;s11s18;s12s17;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.981833 0.000000 5.160591 6.990148 0.000000 6.989503 5.158820 5.509972 0.000000 2.901133 8.265369 2.919794 4.805045 0.000000 8.265309 2.901072 4.805203 2.918898 5.732696 0.000000 2.502706 9.216054 2.818827 6.174776 1.490075 6.716001 0.000000 2.474104 9.181253 4.399880 5.093713 1.483740 6.659650 2.435598 0.000000 9.214777 2.502682 6.174584 2.816865 6.715105 1.490046 7.859648 7.420641 0.000000 9.182363 2.474114 5.094767 4.399007 6.660544 1.483751 7.422719 7.762279 2.435619 0.000000 4.090034 6.927003 2.471646 3.671918 1.382083 4.351191 2.561508 2.512939 5.360384 5.312796 0.000000 6.927011 4.089968 3.671824 2.471414 4.351216 1.382068 5.361120 5.312124 2.561217 2.513178 2.970254 0.000000 1.475398 10.240980 3.965090 6.797733 2.470824 7.554853 1.544848 2.860980 8.674183 8.288588 3.507504 6.233495 0.000000 1.470140 10.197351 5.202210 5.828775 2.480204 7.492136 2.894603 1.546707 8.267324 8.578634 3.472653 6.181068 2.419485 0.000000 10.239912 1.475397 6.797711 3.963109 7.554118 2.470781 8.674441 8.286621 1.544849 2.861019 6.232888 3.507264 9.668838 9.312826 0.000000 10.198440 1.470149 5.829878 5.201042 7.493006 2.480178 8.269466 8.578552 2.894610 1.546705 6.181686 3.472805 9.314819 9.576854 2.419518 0.000000 5.112683 6.202633 1.288559 4.221866 2.530306 3.786272 3.073631 3.915603 5.074121 4.370822 1.532013 2.523663 4.147627 4.797927 5.817995 5.210495 0.000000 6.202220 5.111769 4.221861 1.288560 3.786093 2.529871 5.074410 4.369837 3.072421 3.915446 2.523676 1.531918 5.818180 5.209589 4.146393 4.797522 2.934152 0.000000 4.826846 6.404839 3.688580 2.366779 2.438922 3.808987 3.825246 2.932519 4.502889 5.054859 1.399883 2.545185 4.549888 3.830445 5.482865 5.933737 2.500728 1.441417 0.000000 6.405461 4.827377 2.366651 3.688459 3.809281 2.439202 4.504028 5.054676 3.825251 2.933465 2.545256 1.399890 5.483969 5.933719 4.549997 3.831295 1.441418 2.500698 2.837825 0.000000 3.461631 8.770117 1.961300 6.318231 2.127135 6.363594 1.099016 3.390751 7.633078 6.872168 2.688201 5.076446 2.205453 3.893485 8.394473 7.700620 2.599193 5.112209 4.073102 4.002784 0.000000 2.761021 9.837603 3.460100 6.877749 2.112158 7.487723 1.107135 2.657658 8.587727 8.195705 3.310069 6.127685 2.177944 3.270801 9.278465 8.903296 3.833290 5.805547 4.518043 5.263843 1.796284 0.000000 2.690625 9.829970 4.808235 5.969599 2.099691 7.456159 2.625636 1.107029 8.219078 8.513508 3.279061 6.101780 3.189397 2.167565 8.951560 9.205334 4.526953 5.232979 3.823767 5.742690 3.627547 2.362309 0.000000 3.435256 8.745330 4.895324 4.382980 2.146838 6.309713 3.406773 1.099073 6.874656 7.543976 2.653460 5.036146 3.885510 2.201440 7.721644 8.306795 4.160315 3.871577 2.529724 5.061610 4.247409 3.648934 1.784634 0.000000 9.836356 2.761041 6.877809 3.458047 7.486901 2.112151 8.587886 8.193604 1.107134 2.657704 6.127029 3.309853 9.278350 8.901080 2.177976 3.270836 5.805479 3.832161 5.262724 4.518243 8.333656 9.390329 9.059085 7.664944 0.000000 8.767776 3.461632 6.317414 1.958903 6.361863 2.127078 7.632068 6.869197 1.099032 3.390754 5.075040 2.687681 8.393157 7.697535 2.205473 3.893494 5.111309 2.597550 4.001040 4.072649 7.560025 8.332414 7.679304 6.205928 1.796299 0.000000 8.747498 3.435262 4.384620 4.895006 6.311429 2.146898 6.877621 7.544960 3.406803 1.099058 5.037484 2.653949 7.724559 8.307918 3.885556 2.201444 3.873183 4.160681 5.062434 2.531107 6.209694 7.667998 8.270616 7.483374 3.648960 4.247418 0.000000 9.830914 2.690603 5.970756 4.807075 7.456908 2.099681 8.221093 8.513252 2.625611 1.107029 6.102328 3.279234 8.953483 9.205146 3.189394 2.167541 5.233989 4.526652 5.742690 3.824711 7.682291 9.061102 9.335595 8.269306 2.362313 3.627523 1.784605 0.000000 2.061299 11.070972 4.462623 7.859565 3.432145 8.435552 2.189507 3.830243 9.622427 9.054010 4.473811 7.134454 1.102026 3.339054 10.584432 10.061393 4.902208 6.839510 5.601037 6.257814 2.585808 2.497318 3.947071 4.896412 10.215317 9.400936 8.399492 9.722077 0.000000 2.126868 9.845375 3.903711 6.410366 2.761142 7.068058 2.186591 3.305792 8.200545 7.768955 3.418732 5.819956 1.111335 2.716334 9.308781 8.924136 3.952170 5.462186 4.339357 5.132847 2.526232 3.097751 3.918911 4.167471 8.696972 7.958051 7.196935 8.329372 1.807418 0.000000 2.129182 9.784051 5.200530 5.301574 2.759211 6.984599 3.322117 2.192035 7.733476 8.080400 3.368091 5.747643 2.718247 1.111174 8.905576 9.197487 4.649534 4.759913 3.521164 5.621158 4.140162 3.976359 3.093578 2.558553 8.260241 7.168504 7.837923 8.600899 3.704581 2.541405 0.000000 2.061565 10.996933 6.258064 6.396475 3.442938 8.334774 3.871158 2.198126 8.987635 9.496972 4.424608 7.051789 3.343698 1.102358 10.021845 10.466088 5.820941 5.942782 4.592313 6.916073 4.917656 4.046761 2.508850 2.559415 9.622159 8.322489 9.292915 10.108234 4.112440 3.703148 1.807752 0.000000 9.844242 2.126871 6.410068 3.902063 7.067236 2.761096 8.200596 7.767021 2.186598 3.305825 5.819273 3.418462 9.308594 8.922208 1.111334 2.716375 5.461762 3.950989 5.131766 4.339253 7.959065 8.696878 8.327438 7.194158 3.097777 2.526234 4.167532 3.918906 10.216426 9.071220 8.639515 9.607658 0.000000 11.069295 2.061308 7.859415 4.460340 8.434412 3.432105 9.622270 9.051467 2.189508 3.830283 7.133559 4.473515 10.583964 10.058764 1.102026 3.339086 6.839166 4.900768 6.256387 5.601073 9.401934 10.214952 9.719509 8.395974 2.497345 2.585850 4.896450 3.947068 11.532259 10.216220 9.629153 10.698077 1.807419 0.000000 10.998664 2.061572 6.398063 6.256912 8.336094 3.442918 8.990408 9.497348 3.871153 2.198122 7.052727 4.424839 10.024515 10.466584 3.343720 1.102358 5.944061 5.820654 6.916300 4.593395 8.326229 9.625085 10.108958 9.292152 4.046780 4.917657 2.559406 2.508824 10.701509 9.610186 10.080062 11.393095 3.703186 4.112459 0.000000 9.785297 2.129191 5.302519 5.199690 6.985602 2.759202 7.735642 8.080593 3.322153 2.192031 5.748361 3.368266 8.907583 9.197763 2.718297 1.111174 4.760716 4.649279 5.621350 3.521869 7.171494 8.262525 8.601362 7.837171 3.976412 4.140190 2.558576 3.093559 9.631725 8.641406 8.941247 10.079928 2.541472 3.704631 1.807751 0.000000 4.646041 7.161364 4.632743 2.510234 2.734230 4.640583 4.187932 2.632933 5.091324 5.981049 2.185614 3.495187 4.709853 3.409804 6.093543 6.841615 3.521980 2.117265 1.092678 3.926202 4.676242 4.785487 3.554599 1.918161 5.810217 4.391278 6.074885 6.596749 5.802247 4.562586 3.105932 3.961901 5.735829 6.737708 7.860051 6.550243 0.000000 7.162293 4.647153 2.509997 4.632578 4.640971 2.734742 5.092710 5.981028 4.188396 2.634322 3.495250 2.185645 6.094955 6.841804 4.710480 3.411165 2.117239 3.521938 3.926191 1.092668 4.393283 5.811669 6.596974 6.074179 4.786224 4.676231 1.919981 3.556073 6.739555 5.737145 6.550190 7.860053 4.562887 5.802868 3.963558 3.106940 5.016438 0.000000 0.9127163 0.1514476 0.1358133 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= 225 225 225 225 225 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 10498 LenP2D= 33830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.93D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 225 225 225 225 225 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -953.061751499261 -953.159180914446 -0.097429415185 -953.259597549719 -0.100416635274 -952.688520453926 0.571077095793 -953.354242157238 -0.665721703312 -953.401259584796 -0.047017427558 -953.402799023427 -0.001539438631 -953.403072862185 -0.000273838757 -953.403082117327 -0.000009255142 -953.402998749076 0.000083368251 -953.402999314083 -0.000000565008 -953.402999234615 0.000000079469 -953.402999403631 -0.000000169016 -953.402999442467 -0.000000038836 -953.402999443762 -0.000000001295 -953.402999444084 -0.000000000322 -953.402999444113 -0.000000000029 -953.402999444169 -0.000000000057 -953.402999444 18 9.497792102069e+02 -5.385860432520e+03 1.903204732430e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.37297593e-05 9.03883509e-05 -2.17700012e-04 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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021119286 0.002656078 0.000350854 0.021119417 -0.002656139 -0.000352906 -0.031543243 -0.071491455 -0.037274070 0.031541301 0.071488105 0.037285143 -0.013030645 -0.002593757 0.002235708 0.013028069 0.002592358 -0.002235055 0.001585361 -0.015063320 -0.014814621 0.007334460 0.010529365 -0.004203928 -0.001584044 0.015064823 0.014811889 -0.007335490 -0.010529085 0.004204182 0.008077816 -0.006491687 -0.003972689 -0.008074047 0.006493262 0.003964678 -0.006417016 -0.004609052 -0.006793833 -0.006448464 0.007402066 0.000566980 0.006416662 0.004608633 0.006793974 0.006448793 -0.007400913 -0.000567257 0.022666594 0.066894490 0.032150214 -0.022666412 -0.066895030 -0.032149620 -0.001070659 0.014043792 0.007529741 0.001072832 -0.014041232 -0.007532132 -0.003809267 0.014709824 0.007260318 -0.001502539 0.001578450 0.006018426 -0.000008805 -0.003872312 0.004550818 -0.008109178 -0.007931684 -0.004322406 0.001501981 -0.001578288 -0.006018150 0.003808722 -0.014710714 -0.007259951 0.008108230 0.007932835 0.004321381 0.000007868 0.003872545 -0.004550963 0.006584573 -0.004258677 -0.001482057 0.005427677 -0.003944917 0.001055263 0.005738809 0.001885574 0.003155333 0.006814899 0.003813192 0.001950904 -0.005427741 0.003944534 -0.001055059 -0.006584769 0.004258539 0.001482454 -0.006814680 -0.003813794 -0.001950459 -0.005738707 -0.001885727 -0.003154655 0.005065326 -0.000383419 0.000571879 -0.005064396 0.000382735 -0.000570326 0.071491455 0.016817874 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -953.426101613346 -953.426154890477 -0.000053277130 -953.426151195455 0.000003695022 -953.426155261923 -0.000004066469 -953.426155309816 -0.000000047893 -953.426155357646 -0.000000047829 -953.426155393281 -0.000000035635 -953.426155394011 -0.000000000731 -953.426155394073 -0.000000000061 -953.426155394083 -0.000000000010 -953.426155394 10 9.489576783129e+02 -5.355892024247e+03 1.888662932971e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.775580 -18.775544 -18.742934 -18.742927 -14.059350 -14.059324 -9.986992 -9.986972 -9.975540 -9.975496 -9.960623 -9.960603 -9.954493 -9.954450 -9.953278 -9.953271 -9.936118 -9.936011 -9.901164 -9.901141 -0.951664 -0.951427 -0.936640 -0.933741 -0.888366 -0.887649 -0.760288 -0.721034 -0.720915 -0.715605 -0.664577 -0.651958 -0.613845 -0.610247 -0.605909 -0.577897 -0.543511 -0.542852 -0.512531 -0.489825 -0.470450 -0.469160 -0.440887 -0.439901 -0.438531 -0.435065 -0.426452 -0.425128 -0.420971 -0.406289 -0.402079 -0.389608 -0.387167 -0.374508 -0.367380 -0.364618 -0.362772 -0.354486 -0.341327 -0.339575 -0.335399 -0.332984 -0.331032 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0.877687 0.882383 0.886420 0.903316 0.913695 0.924565 0.927820 0.955033 0.958001 0.974274 0.984038 0.988849 1.007207 1.009266 1.017062 1.036919 1.042908 1.051312 1.072445 1.082205 1.100087 1.107984 1.111412 1.124211 1.137629 1.155633 1.155830 1.159441 1.182266 1.183589 1.211874 1.224906 1.291869 1.298927 1.347038 1.369856 1.464731 1.486510 1.500209 1.530849 1.672132 1.690120 1.695449 1.743084 22.266367 22.444887 22.448422 22.524740 22.539206 22.564634 22.575374 22.582035 22.588767 22.599293 22.637493 22.639504 22.718710 22.745992 31.499870 31.535209 41.505267 41.505313 41.556450 41.583218 29.118141 29.118142 29.117260 29.117383 22.046700 22.046821 15.954888 15.957229 15.954774 15.957863 15.958724 15.958725 15.958658 15.958658 15.956668 15.956669 15.956301 15.956295 15.951470 15.953552 2.324574 2.333878 2.502925 2.562475 2.038429 2.079982 1.645937 1.507134 1.509672 1.694029 1.697399 1.796598 1.549098 1.618623 1.798231 1.571987 1.410252 1.512881 1.422307 1.328470 1.553296 1.332286 1.319606 1.359949 1.196839 1.202667 1.355892 1.261109 1.674170 1.511488 1.331705 1.396591 1.373528 1.338522 1.309319 1.320141 1.635013 2.091983 1.505316 1.455739 1.386789 1.377433 1.459149 1.711992 1.530980 1.904393 1.996201 1.996500 2.138960 2.153005 2.187431 2.352387 2.098198 1.800461 2.039385 1.576836 2.076948 2.055917 2.075505 1.380895 1.207494 1.487194 1.401569 1.586714 1.527305 1.577383 1.600033 1.635212 1.369434 1.475228 1.521250 1.541686 1.588706 1.678039 1.611189 1.438536 1.304093 1.588372 1.452994 1.405570 1.497883 1.492635 1.508721 1.448253 1.689862 1.237850 1.216322 1.495522 1.438303 1.761618 1.464125 1.221072 1.718036 2.319332 1.375416 1.947435 1.279298 2.021276 1.423954 1.619182 1.495532 2.014823 1.849819 1.815650 1.480586 1.468241 1.865536 1.950776 1.701513 2.535413 1.571776 2.203685 2.735352 1.813442 2.112988 2.594085 2.294747 1.930609 1.935385 1.680290 2.106257 1.913949 2.736713 1.709186 1.737264 2.109044 2.139026 2.662247 2.034656 2.064317 2.153546 2.138869 1.652951 2.013777 2.098375 2.763599 2.213232 2.137767 2.863675 1.844073 2.403781 2.459701 2.511187 2.365915 2.735451 2.730039 2.535010 2.366291 2.345577 2.757672 2.809996 2.812757 2.761752 2.741148 2.833243 2.883436 2.777150 2.841466 2.872711 2.840393 2.858624 2.788989 2.742482 2.799575 2.919762 2.968104 2.822467 2.931398 2.732529 2.767420 2.920800 2.757853 2.632366 2.725069 2.653312 2.714994 2.925970 2.872435 2.867629 2.712253 2.967481 2.773590 2.667164 2.834612 2.789051 2.772742 2.835894 2.846776 3.960232 2.849320 2.957279 4.375761 5.173401 5.185909 5.207125 5.256957 57.419590 57.405964 57.405073 57.410608 57.409971 57.411657 57.388747 57.377429 57.382514 57.399329 57.392047 57.391725 57.400679 57.381506 80.070838 80.067933 105.847488 105.847409 105.844729 105.840746 9.489576783129D+02 PT5437.100S 2017-12-19T12:05:43.000+01:00 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 38 O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.222367 -0.222368 -0.240943 -0.240943 -0.155995 -0.156000 -0.413044 -0.370910 -0.413050 -0.370906 0.428099 0.428097 -0.308373 -0.305512 -0.308372 -0.305512 0.046838 0.046844 -0.535351 -0.535348 0.307609 0.219811 0.240486 0.219162 0.219814 0.307613 0.219162 0.240486 0.225178 0.208584 0.209209 0.225254 0.208578 0.225178 0.225254 0.209208 0.222263 0.222266 0.00000 -14.05932 -9.98699 -9.98697 -9.97554 -9.97550 -9.96062 -9.96060 -9.95449 -9.95445 -9.95328 -9.95327 -9.93612 -9.93601 -9.90116 -9.90114 -0.95166 -0.95143 -0.93664 -0.93374 -0.88837 -0.88765 -0.76029 -0.72103 -0.72091 -0.71560 -0.66458 -0.65196 -0.61385 -0.61025 -0.60591 -0.57790 -0.54351 -0.54285 -0.51253 -0.48982 -0.47045 -0.46916 -0.44089 -0.43990 -0.43853 -0.43506 -0.42645 -0.42513 -0.42097 -0.40629 -0.40208 -0.38961 -0.38717 -0.37451 -0.36738 -0.36462 -0.36277 -0.35449 -0.34133 -0.33958 -0.33540 -0.33298 -0.33103 -0.32484 -0.30589 -0.29184 -0.27266 -0.26717 -0.22728 -0.22491 -0.20419 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1.12421 1.13763 1.15563 1.15583 1.15944 1.18227 1.18359 1.21187 1.22491 1.29187 1.29893 1.34704 1.36986 1.46473 1.48651 1.50021 1.53085 1.67213 1.69012 1.69545 1.74308 22.26637 22.44489 22.44842 22.52474 22.53921 22.56463 22.57537 22.58203 22.58877 22.59929 22.63749 22.63950 22.71871 22.74599 31.49987 31.53521 41.50527 41.50531 41.55645 41.58322 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.77558 -18.77554 -18.74293 -18.74293 -14.05935 -14.05932 -9.98699 -9.98697 -9.97554 -9.97550 -9.96062 -9.96060 -9.95449 -9.95445 -9.95328 -9.95327 -9.93612 -9.93601 -9.90116 -9.90114 -0.95166 -0.95143 -0.93664 -0.93374 -0.88837 -0.88765 -0.76029 -0.72103 -0.72091 -0.71560 -0.66458 -0.65196 -0.61385 -0.61025 -0.60591 -0.57790 -0.54351 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 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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 1.13243 0.85934 0.95090 0.89886 1.11091 0.98309 1.30651 0.35909 0.18387 0.44894 1.13243 0.85934 0.95089 0.89886 1.11094 0.98302 1.30656 0.35912 0.18382 0.44898 1.13252 0.85918 0.97023 0.88206 1.27619 1.08330 1.00659 0.41350 0.31932 0.33590 1.13252 0.85918 0.97021 0.88209 1.27612 1.08342 1.00660 0.41342 0.31941 0.33594 1.15919 0.83106 0.81853 0.72957 0.96254 0.97260 1.12843 0.06736 0.12067 0.36338 1.15919 0.83106 0.81853 0.72955 0.96254 0.97262 1.12841 0.06737 0.12070 0.36335 1.17428 0.81415 0.73443 0.64342 0.86912 0.88542 0.89615 0.10660 0.17191 0.11779 1.17429 0.81417 0.73454 0.63303 0.89262 0.83341 0.92300 0.12457 0.11575 0.15387 1.17428 0.81415 0.73442 0.64344 0.86937 0.88528 0.89611 0.10669 0.17180 0.11786 1.17429 0.81417 0.73455 0.63302 0.89244 0.83353 0.92305 0.12450 0.11584 0.15386 1.17446 0.81395 0.76855 0.35756 0.83032 0.90585 0.80822 -0.05150 -0.10550 0.07452 1.17446 0.81395 0.76854 0.35751 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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 O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.233942 -0.233951 -0.278777 -0.278904 -0.153336 -0.153328 -0.413280 -0.399242 -0.413385 -0.399245 0.423566 0.423290 -0.296310 -0.297991 -0.296333 -0.297985 0.043711 0.043577 -0.517691 -0.517723 0.311202 0.224143 0.246619 0.233376 0.224130 0.311321 0.233390 0.246602 0.228770 0.203411 0.209722 0.226734 0.203389 0.228755 0.226723 0.209712 0.239600 0.239679 0.00000 -1.15360587e-03 1.35853758e-04 1.88766396e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0029 0.0003 0.0005 0.0030 -120.5890 -116.7324 -122.7954 -9.5191 2.1570 -6.2403 -0.5501 3.3065 -2.7565 -9.5191 2.1570 -6.2403 -0.0948 0.0571 0.0388 0.0133 -0.1015 -0.0358 -0.0014 0.0239 0.0300 0.0075 -9669.2481 -1098.7109 -616.4910 105.7518 137.4919 8.1360 -239.3642 -114.9086 -232.9487 -1288.5126 -1422.2501 -313.7386 -4.0313 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-0.000006214 0.000006399 -0.000026157 -0.000016357 -0.000015879 -0.000012243 -0.000005172 0.000013759 0.000007723 -0.000023532 0.000026415 -0.000009014 0.000010121 -0.000002470 -0.000002248 0.000005447 -0.000005281 0.000010284 -0.000017377 -0.000023367 0.000004685 -0.000023298 -0.000019535 -0.000005985 -0.000017918 -0.000000339 -0.000004218 -0.000020224 0.000001340 -0.000005455 0.000022914 0.000017813 -0.000008820 0.000016063 0.000022223 0.000004886 0.000019721 -0.000001444 0.000005824 0.000018457 0.000000506 0.000008257 -0.000014947 0.000024594 0.000017073 -0.000000199 -0.000015280 260.1607999999998 AuxInfo=1/0/N:7,8,9,10,13,14,15,16,19,20,11,12,17,18,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:38OOO1O1NNCCCCC3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6;s6;s5;s6;s1s7;s1s8;s2s9;s2s10;s3s11;s4s12;s11s18;s12s17;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000233570 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H18N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.1607999999998 0 1 AuxInfo=1/0/N:7,8,9,10,13,14,15,16,19,20,11,12,17,18,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:38OOO1O1NNCCCCC3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6;s6;s5;s6;s1s7;s1s8;s2s9;s2s10;s3s11;s4s12;s11s18;s12s17;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6956.inp" -scrdir="/scratch/" chk=000233570-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 000233570 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000334 0.000098 0.067320 0.019575 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.159636e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1564.8452909781 236 552 236 74 74 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 38 38 38 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 0 260.1607999999998 AuxInfo=1/0/N:7,8,9,10,13,14,15,16,19,20,11,12,17,18,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:38OOO1O1NNCCCCC3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6;s6;s5;s6;s1s7;s1s8;s2s9;s2s10;s3s11;s4s12;s11s18;s12s17;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.981833 0.000000 5.160591 6.990148 0.000000 6.989503 5.158820 5.509971 0.000000 2.901133 8.265369 2.919794 4.805044 0.000000 8.265309 2.901072 4.805202 2.918898 5.732695 0.000000 2.502706 9.216053 2.818827 6.174775 1.490076 6.716000 0.000000 2.474104 9.181253 4.399880 5.093712 1.483739 6.659649 2.435597 0.000000 9.214777 2.502683 6.174584 2.816864 6.715104 1.490046 7.859647 7.420641 0.000000 9.182363 2.474113 5.094768 4.399006 6.660544 1.483751 7.422719 7.762279 2.435619 0.000000 4.090034 6.927003 2.471646 3.671918 1.382083 4.351191 2.561508 2.512939 5.360383 5.312796 0.000000 6.927011 4.089968 3.671824 2.471413 4.351216 1.382067 5.361120 5.312124 2.561217 2.513178 2.970254 0.000000 1.475399 10.240980 3.965090 6.797732 2.470824 7.554852 1.544848 2.860979 8.674182 8.288588 3.507503 6.233495 0.000000 1.470140 10.197350 5.202210 5.828774 2.480204 7.492135 2.894603 1.546707 8.267323 8.578634 3.472653 6.181068 2.419485 0.000000 10.239912 1.475398 6.797711 3.963108 7.554117 2.470781 8.674440 8.286621 1.544849 2.861018 6.232887 3.507264 9.668837 9.312825 0.000000 10.198440 1.470149 5.829878 5.201042 7.493007 2.480178 8.269466 8.578552 2.894611 1.546705 6.181686 3.472805 9.314819 9.576854 2.419518 0.000000 5.112683 6.202633 1.288559 4.221865 2.530306 3.786271 3.073631 3.915603 5.074121 4.370822 1.532013 2.523663 4.147627 4.797926 5.817994 5.210495 0.000000 6.202220 5.111770 4.221861 1.288559 3.786092 2.529871 5.074409 4.369837 3.072421 3.915447 2.523676 1.531919 5.818179 5.209588 4.146394 4.797523 2.934152 0.000000 4.826846 6.404839 3.688580 2.366778 2.438922 3.808986 3.825246 2.932519 4.502888 5.054859 1.399884 2.545185 4.549888 3.830444 5.482864 5.933737 2.500728 1.441417 0.000000 6.405462 4.827377 2.366651 3.688459 3.809281 2.439202 4.504027 5.054676 3.825251 2.933465 2.545256 1.399891 5.483969 5.933719 4.549997 3.831295 1.441418 2.500698 2.837825 0.000000 3.461631 8.770117 1.961300 6.318231 2.127135 6.363593 1.099016 3.390751 7.633078 6.872168 2.688200 5.076446 2.205454 3.893486 8.394473 7.700620 2.599193 5.112208 4.073102 4.002784 0.000000 2.761022 9.837603 3.460100 6.877748 2.112158 7.487723 1.107135 2.657657 8.587727 8.195706 3.310069 6.127685 2.177945 3.270802 9.278464 8.903296 3.833290 5.805546 4.518043 5.263843 1.796284 0.000000 2.690625 9.829970 4.808235 5.969598 2.099691 7.456159 2.625636 1.107029 8.219078 8.513509 3.279062 6.101780 3.189397 2.167565 8.951560 9.205334 4.526953 5.232979 3.823767 5.742691 3.627547 2.362309 0.000000 3.435256 8.745330 4.895324 4.382979 2.146837 6.309713 3.406773 1.099073 6.874656 7.543976 2.653460 5.036146 3.885510 2.201439 7.721643 8.306795 4.160314 3.871577 2.529724 5.061611 4.247409 3.648933 1.784634 0.000000 9.836356 2.761041 6.877808 3.458047 7.486901 2.112151 8.587885 8.193603 1.107134 2.657703 6.127028 3.309852 9.278349 8.901079 2.177975 3.270836 5.805478 3.832161 5.262724 4.518242 8.333655 9.390328 9.059085 7.664944 0.000000 8.767776 3.461632 6.317414 1.958904 6.361862 2.127077 7.632067 6.869196 1.099031 3.390753 5.075040 2.687680 8.393156 7.697534 2.205473 3.893494 5.111308 2.597550 4.001040 4.072648 7.560024 8.332413 7.679304 6.205928 1.796299 0.000000 8.747499 3.435263 4.384620 4.895006 6.311429 2.146899 6.877621 7.544959 3.406803 1.099059 5.037484 2.653949 7.724559 8.307918 3.885556 2.201444 3.873183 4.160682 5.062434 2.531107 6.209694 7.667998 8.270616 7.483375 3.648960 4.247418 0.000000 9.830914 2.690603 5.970755 4.807075 7.456907 2.099681 8.221092 8.513252 2.625610 1.107028 6.102328 3.279234 8.953482 9.205146 3.189394 2.167541 5.233988 4.526652 5.742689 3.824711 7.682291 9.061101 9.335595 8.269305 2.362312 3.627522 1.784605 0.000000 2.061300 11.070972 4.462623 7.859565 3.432146 8.435553 2.189508 3.830244 9.622428 9.054011 4.473812 7.134455 1.102027 3.339055 10.584432 10.061394 4.902209 6.839510 5.601038 6.257815 2.585809 2.497318 3.947071 4.896412 10.215317 9.400936 8.399492 9.722077 0.000000 2.126868 9.845376 3.903711 6.410365 2.761141 7.068058 2.186591 3.305791 8.200544 7.768956 3.418731 5.819957 1.111334 2.716334 9.308781 8.924136 3.952170 5.462185 4.339357 5.132848 2.526232 3.097752 3.918910 4.167470 8.696972 7.958051 7.196935 8.329372 1.807419 0.000000 2.129181 9.784052 5.200530 5.301574 2.759212 6.984599 3.322117 2.192036 7.733476 8.080401 3.368091 5.747644 2.718247 1.111174 8.905577 9.197488 4.649534 4.759913 3.521165 5.621159 4.140162 3.976360 3.093578 2.558554 8.260241 7.168504 7.837923 8.600899 3.704582 2.541404 0.000000 2.061565 10.996933 6.258064 6.396475 3.442938 8.334774 3.871158 2.198127 8.987635 9.496973 4.424608 7.051789 3.343698 1.102359 10.021845 10.466088 5.820941 5.942782 4.592313 6.916074 4.917656 4.046762 2.508849 2.559414 9.622159 8.322489 9.292915 10.108234 4.112441 3.703148 1.807752 0.000000 9.844242 2.126872 6.410068 3.902063 7.067235 2.761097 8.200595 7.767020 2.186599 3.305825 5.819273 3.418462 9.308593 8.922208 1.111335 2.716376 5.461762 3.950990 5.131766 4.339253 7.959065 8.696878 8.327438 7.194158 3.097777 2.526235 4.167533 3.918907 10.216426 9.071220 8.639515 9.607658 0.000000 11.069295 2.061308 7.859415 4.460340 8.434412 3.432105 9.622270 9.051467 2.189508 3.830283 7.133559 4.473515 10.583964 10.058764 1.102026 3.339087 6.839166 4.900769 6.256387 5.601074 9.401934 10.214952 9.719509 8.395974 2.497345 2.585851 4.896451 3.947068 11.532260 10.216220 9.629154 10.698077 1.807420 0.000000 10.998665 2.061572 6.398063 6.256913 8.336094 3.442920 8.990408 9.497348 3.871153 2.198123 7.052727 4.424839 10.024515 10.466584 3.343721 1.102358 5.944061 5.820655 6.916300 4.593395 8.326229 9.625085 10.108959 9.292152 4.046780 4.917658 2.559407 2.508824 10.701510 9.610186 10.080063 11.393096 3.703187 4.112459 0.000000 9.785297 2.129190 5.302520 5.199690 6.985602 2.759203 7.735642 8.080593 3.322153 2.192032 5.748361 3.368266 8.907583 9.197763 2.718297 1.111174 4.760717 4.649280 5.621350 3.521869 7.171494 8.262525 8.601363 7.837172 3.976412 4.140190 2.558577 3.093559 9.631725 8.641406 8.941248 10.079928 2.541472 3.704630 1.807751 0.000000 4.646041 7.161364 4.632743 2.510233 2.734230 4.640582 4.187933 2.632933 5.091324 5.981049 2.185615 3.495187 4.709853 3.409804 6.093542 6.841615 3.521980 2.117264 1.092678 3.926202 4.676243 4.785487 3.554599 1.918162 5.810216 4.391277 6.074886 6.596749 5.802249 4.562586 3.105933 3.961902 5.735828 6.737707 7.860051 6.550243 0.000000 7.162294 4.647153 2.509997 4.632577 4.640971 2.734742 5.092710 5.981028 4.188395 2.634323 3.495250 2.185645 6.094955 6.841804 4.710480 3.411164 2.117239 3.521938 3.926191 1.092668 4.393283 5.811669 6.596974 6.074178 4.786223 4.676230 1.919981 3.556073 6.739556 5.737145 6.550190 7.860053 4.562886 5.802868 3.963558 3.106940 5.016438 0.000000 C14H18N2O4 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 0 260.1607999999998 AuxInfo=1/0/N:7,8,9,10,13,14,15,16,19,20,11,12,17,18,5,6,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:38OOO1O1NNCCCCC3C3CCCCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6;s6;s5;s6;s1s7;s1s8;s2s9;s2s10;s3s11;s4s12;s11s18;s12s17;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9127164 0.1514476 0.1358133 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= 12246 NPrTT= 62602 LenC2= 10498 LenP2D= 33830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.93D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 225 225 225 225 225 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -953.079989265126 -953.163643626456 -0.083654361330 -953.266672918511 -0.103029292055 -952.641077654044 0.625595264467 -953.379162322225 -0.738084668181 -953.422405834224 -0.043243511999 -953.425404642183 -0.002998807959 -953.426199935740 -0.000795293558 -953.426201780077 -0.000001844337 -953.426209530496 -0.000007750419 -953.426213506626 -0.000003976129 -953.426194744125 0.000018762501 -953.426195356644 -0.000000612520 -953.426195187023 0.000000169621 -953.426195351876 -0.000000164853 -953.426195418612 -0.000000066736 -953.426195418524 0.000000000089 -953.426195419536 -0.000000001013 -953.426195419670 -0.000000000134 -953.426195419690 -0.000000000020 -953.426195420 20 9.489573060946e+02 -5.355891072345e+03 1.888662279853e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 939524096 MDV= 548272598 LenX= 548272598 LenY= 548216461 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= 27966 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729735. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 1.81D+03 3.32D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 7.93D+02 4.14D+00. 114 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 1.86D+00 1.25D-01. 114 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 1.38D-03 3.64D-03. 80 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 1.83D-07 2.87D-05. 8 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.81D-11 3.52D-07. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 3.15D-15 8.11D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 546 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 337.303 32.818 180.961 -17.769 -2.038 112.036 745.771 249.796 475.452 -95.496 -46.533 194.430 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3113S 2017-12-19T12:18:55.000+01:00 -18.77560 -18.77556 -18.74293 -18.74292 -14.05936 -14.05933 -9.98700 -9.98698 -9.97555 -9.97551 -9.96062 -9.96060 -9.95450 -9.95446 -9.95328 -9.95327 -9.93612 -9.93601 -9.90118 -9.90116 -0.95167 -0.95144 -0.93664 -0.93374 -0.88837 -0.88765 -0.76030 -0.72103 -0.72091 -0.71561 -0.66458 -0.65196 -0.61385 -0.61025 -0.60591 -0.57790 -0.54352 -0.54285 -0.51254 -0.48983 -0.47046 -0.46917 -0.44089 -0.43990 -0.43854 -0.43507 -0.42646 -0.42514 -0.42097 -0.40629 -0.40209 -0.38961 -0.38717 -0.37451 -0.36738 -0.36462 -0.36278 -0.35449 -0.34133 -0.33958 -0.33540 -0.33298 -0.33103 -0.32484 -0.30589 -0.29184 -0.27267 -0.26718 -0.22729 -0.22492 -0.20419 -0.19946 -0.19351 -0.18077 -0.12691 -0.02637 -0.01236 0.03770 0.03808 0.06974 0.07190 0.07784 0.08532 0.08612 0.09053 0.09453 0.10132 0.10624 0.10682 0.11016 0.11187 0.11532 0.13726 0.14188 0.14264 0.14584 0.15053 0.15517 0.15929 0.16293 0.16593 0.17300 0.17787 0.18123 0.18602 0.19724 0.19774 0.20544 0.21710 0.21748 0.23503 0.23804 0.24744 0.25310 0.26050 0.26336 0.27134 0.27547 0.27918 0.28024 0.29621 0.29899 0.30033 0.31078 0.31723 0.33226 0.33343 0.33972 0.34593 0.35139 0.35384 0.36058 0.36627 0.36661 0.36928 0.38454 0.39040 0.39077 0.40272 0.41452 0.42063 0.42652 0.43340 0.44143 0.44901 0.46327 0.46469 0.46895 0.46902 0.49705 0.51055 0.52344 0.54086 0.54130 0.56581 0.57460 0.57634 0.59149 0.60663 0.62334 0.67763 0.70191 0.71383 0.73892 0.75418 0.76969 0.78230 0.79782 0.80841 0.85223 0.86301 0.87291 0.87765 0.88237 0.88643 0.90330 0.91368 0.92457 0.92783 0.95503 0.95801 0.97430 0.98405 0.98886 1.00722 1.00926 1.01704 1.03692 1.04290 1.05131 1.07247 1.08222 1.10007 1.10800 1.11142 1.12420 1.13763 1.15563 1.15582 1.15945 1.18229 1.18360 1.21188 1.22495 1.29187 1.29893 1.34704 1.36983 1.46470 1.48653 1.50021 1.53085 1.67214 1.69013 1.69546 1.74310 22.26635 22.44488 22.44842 22.52473 22.53920 22.56463 22.57537 22.58204 22.58876 22.59929 22.63750 22.63951 22.71869 22.74598 31.49986 31.53520 41.50525 41.50530 41.55646 41.58323 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 O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.233940 -0.233950 -0.278812 -0.278938 -0.153450 -0.153442 -0.413141 -0.399352 -0.413245 -0.399356 0.423988 0.423712 -0.296484 -0.297756 -0.296503 -0.297748 0.043898 0.043762 -0.518313 -0.518347 0.311228 0.224107 0.246655 0.233348 0.224093 0.311347 0.233362 0.246637 0.228802 0.203439 0.209661 0.226701 0.203415 0.228786 0.226689 0.209649 0.239710 0.239790 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 O O O O N N C C C C C C C C C C C C C C -0.233940 -0.233950 -0.278812 -0.278938 -0.153450 -0.153442 0.122193 0.080650 0.122194 0.080643 0.423988 0.423712 0.135757 0.138606 0.135699 0.138591 0.043898 0.043762 -0.278603 -0.278557 0.00000 1.15055969e-03 -2.12703109e-04 1.32876796e-04 3.37302504e+02 3.28184403e+01 1.80960997e+02 -1.77691263e+01 -2.03760395e+00 1.12036466e+02 -12.1858 -0.0006 -0.0006 0.0001 7.8020 10.4710 10.8212 34.2329 36.8623 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.7689 34.2326 36.4657 52.8840 62.4237 119.0253 136.4056 149.4701 170.0431 229.3887 249.3845 287.8992 292.0310 306.4182 351.6717 366.4129 398.9585 417.1026 425.4893 438.7773 448.7334 452.0314 457.5849 487.8088 493.2947 517.6685 579.0983 590.1583 636.8271 640.4589 681.4375 730.1442 733.6117 788.2571 789.2924 799.1731 827.8141 831.2242 835.5214 840.8739 847.7527 890.5172 895.6111 909.8471 988.1828 993.7490 1019.0988 1022.6455 1043.5759 1043.8799 1064.7563 1064.8380 1100.1044 1103.9290 1122.7873 1136.1384 1185.1923 1187.1977 1205.4864 1207.7090 1238.3912 1241.2499 1255.0201 1266.5452 1270.6974 1279.0978 1319.2894 1319.9816 1326.4557 1331.1481 1335.8379 1339.0810 1341.5998 1355.9320 1358.8931 1359.3240 1406.4926 1428.9756 1446.8130 1446.8351 1454.6420 1454.6728 1463.1230 1467.6133 1477.1420 1480.2378 1499.1092 1534.3476 1567.2845 1602.9996 2956.7720 2956.8186 2960.5140 2960.6429 2998.6641 2999.0337 3006.5285 3006.8681 3085.1450 3085.1757 3089.7124 3089.9235 3099.4511 3100.1593 3110.1081 3110.3018 3169.0706 3171.8154 6.0045 4.1918 5.3623 4.7436 5.5470 4.2334 4.6621 6.2848 3.0170 2.5903 4.7951 5.5613 2.8163 3.1072 5.4483 2.3973 4.4380 2.6610 8.9737 2.7227 3.0501 2.6289 4.4083 2.4172 6.8622 3.9926 2.5606 2.6659 3.2218 2.8303 4.6355 1.6733 6.8619 4.3883 4.3022 4.4012 1.7431 1.7926 1.6681 3.4883 3.2162 2.5253 2.3740 2.7485 2.8482 2.7462 2.2648 2.2485 3.0648 3.0749 2.6155 2.6309 2.1757 2.2427 4.7509 4.4299 1.1256 1.0815 1.6158 1.5575 1.3354 1.2926 1.3551 1.2224 1.2249 3.1047 1.3243 1.2509 1.3574 1.2566 1.2794 1.3034 1.2787 3.1639 1.2995 1.4877 3.1788 3.7799 1.0833 1.0831 1.1003 1.0993 1.1618 1.0789 1.1521 1.1376 4.5253 6.2204 6.6012 5.7541 1.0676 1.0676 1.0674 1.0674 1.0647 1.0649 1.0668 1.0669 1.0972 1.0971 1.0973 1.0974 1.1003 1.1003 1.0958 1.0958 1.0884 1.0890 0.0004 0.0029 0.0042 0.0078 0.0127 0.0353 0.0511 0.0827 0.0514 0.0803 0.1757 0.2716 0.1415 0.1719 0.3970 0.1896 0.4162 0.2728 0.9572 0.3088 0.3619 0.3165 0.5438 0.3389 0.9839 0.6304 0.5059 0.5471 0.7698 0.6840 1.2682 0.5256 2.1759 1.6065 1.5791 1.6562 0.7038 0.7297 0.6861 1.4532 1.3619 1.1799 1.1219 1.3405 1.6387 1.5979 1.3859 1.3854 1.9665 1.9741 1.7471 1.7576 1.5514 1.6103 3.5287 3.3691 0.9316 0.8981 1.3834 1.3385 1.2067 1.1734 1.2575 1.1554 1.1653 2.9928 1.3580 1.2841 1.4071 1.3119 1.3451 1.3771 1.3560 3.4273 1.4138 1.6196 3.7050 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