Gaussian 09 GINC-KIMIK2074 CBGUSER 000119033 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 278.1528999999998 0 1 AuxInfo=1/0/N:21,19,20,17,18,16,13,15,14,11,9,8,10,12,7,6,4,3,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,8.3,15.1/rA:38OOOOOON1CCCCCCCC3C2C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s5s8;s1s9;s1s2s10;s6s11;s2;s14;s7s14;s15;s15;s17;s18;s19s20;s8;s9;s10;s11;s12;s13;s13;s3;s4;s5;s14;s6;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2947.inp" -scrdir="/scratch/" chk=000119033.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000119033 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 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 14 15 15 17 17 18 18 19 19 20 20 21 11 12 12 14 8 29 9 30 10 31 13 33 16 9 10 22 11 23 12 24 13 25 26 27 28 15 16 32 17 18 19 34 20 35 21 36 21 37 38 1.4287 1.4256 1.4273 1.419 1.4284 0.9725 1.4252 0.9725 1.4273 0.9723 1.4159 0.9725 1.1605 1.5288 1.5287 1.0971 1.5305 1.097 1.5288 1.097 1.5255 1.0987 1.0996 1.0951 1.0937 1.511 1.4697 1.0997 1.3854 1.3853 1.3948 1.0862 1.3949 1.0858 1.3947 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 8 9 10 13 3 3 3 9 9 10 4 4 4 8 8 11 5 5 5 8 8 12 1 1 1 9 9 13 1 1 1 2 2 10 6 6 6 11 11 27 2 2 2 15 15 16 14 14 17 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 1 2 3 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 12 14 29 30 31 33 9 10 22 10 22 22 8 11 23 11 23 23 8 12 24 12 24 24 9 13 25 13 25 25 2 10 26 10 26 26 11 27 28 27 28 28 15 16 32 16 32 32 17 18 18 19 34 34 20 35 35 21 36 36 21 37 37 20 38 38 112.5519 111.3154 107.413 107.9842 107.3757 107.6168 108.0146 109.4513 106.4343 111.2268 111.1718 110.3851 109.3133 109.3036 107.3947 110.7825 109.3988 110.5761 109.386 108.2564 107.0233 111.3282 110.389 110.3329 109.9522 107.548 108.5036 111.7299 111.0472 107.9322 109.7331 110.523 109.589 107.9315 110.2486 108.7935 108.5706 107.7619 108.3628 111.4711 111.7394 108.8079 109.0318 110.2062 109.3784 111.924 109.4886 106.7658 119.2963 119.3111 121.3927 119.3019 121.2731 119.425 119.2959 122.1209 118.5684 120.0031 119.9991 119.9977 120.0038 120.0069 119.9886 120.0026 120.0013 119.996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A67 A68 7 7 16 16 14 14 33 33 -1 -2 179.9491 estimate D2E/DX2|estimate D2E/DX2 179.8164 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 12 12 12 11 11 11 14 14 14 12 12 12 29 29 29 30 30 30 31 31 31 33 33 33 3 3 3 10 10 10 22 22 22 3 3 3 9 9 9 22 22 22 4 4 4 8 8 8 23 23 23 5 5 5 8 8 8 24 24 24 1 1 1 9 9 9 25 25 25 2 2 16 16 32 32 14 14 18 18 14 14 17 17 15 15 34 34 15 15 35 35 17 17 36 36 18 18 37 37 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 11 11 11 12 12 12 12 12 12 14 14 14 8 8 8 9 9 9 10 10 10 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 9 13 25 2 10 26 1 10 26 15 16 32 9 10 22 8 11 23 8 12 24 11 27 28 4 11 23 4 11 23 4 11 23 5 12 24 5 12 24 5 12 24 1 13 25 1 13 25 1 13 25 1 2 26 1 2 26 1 2 26 6 27 28 6 27 28 6 27 28 17 18 17 18 17 18 19 34 19 34 20 35 20 35 21 36 21 36 21 37 21 37 20 38 20 38 19 38 19 38 63.2025 -174.9344 -58.4246 178.9086 -62.175 57.7153 -89.2005 150.2989 31.595 -88.0234 148.7586 31.6749 58.0379 179.2775 -61.4266 -61.7967 59.6113 179.609 -57.16 -178.6322 62.4433 -58.1271 62.7425 -179.675 -69.8058 169.6856 47.5331 170.0637 49.5551 -72.5974 46.6167 -73.8919 163.9556 72.5473 -167.8549 -44.9616 -168.1763 -48.5785 74.3148 -44.2812 75.3166 -161.7902 -176.3958 64.265 -56.2992 -55.8814 -175.2206 64.2152 65.5806 -53.7586 -174.3228 174.1509 -65.8448 53.7835 53.8844 173.8886 -66.483 -69.0411 50.9632 170.5915 58.7838 -59.7686 178.2393 179.5342 60.9818 -61.0103 -58.0999 -176.6523 61.3556 147.8381 -32.1923 -89.9745 89.9952 28.2081 -151.8223 179.9892 0.0447 0.0202 -179.9243 -179.9877 -1.4064 -0.0187 178.5626 -0.0149 -179.9679 179.9306 -0.0224 0.0118 179.6923 -178.62 1.0604 0.0085 -179.9171 179.9615 0.0359 -0.007 179.9186 -179.6874 0.2382 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 228 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= 12880 NPrTT= 66195 LenC2= 11333 LenP2D= 36205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 9.65D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00385 0.00429 0.00668 0.00797 0.01239 0.01336 0.01351 0.01411 0.01477 0.01493 0.01702 0.02155 0.02157 0.02159 0.02162 0.02183 0.02220 0.02260 0.02451 0.03011 0.03174 0.03990 0.04203 0.04634 0.04783 0.04981 0.05142 0.05334 0.05671 0.05728 0.05949 0.06232 0.06730 0.06767 0.07038 0.07371 0.07432 0.08231 0.09111 0.09342 0.11132 0.11566 0.11714 0.12778 0.13855 0.14048 0.15823 0.15970 0.15998 0.15999 0.16003 0.16005 0.16036 0.16130 0.16648 0.16764 0.17356 0.18579 0.19210 0.19984 0.20390 0.21976 0.22016 0.22151 0.23479 0.24277 0.24673 0.27558 0.28167 0.28310 0.28753 0.29619 0.29983 0.32630 0.33680 0.33705 0.33857 0.34001 0.34031 0.34160 0.34243 0.34407 0.35049 0.35254 0.35265 0.35267 0.35284 0.35802 0.36192 0.39786 0.41093 0.41263 0.41521 0.41836 0.42413 0.42958 0.43609 0.44499 0.46420 0.46796 0.47914 0.48410 0.52317 0.52832 0.52868 0.52919 1.25932 RFO step: Lambda=-4.17922798D-07. 1 2 3 0.00203546 0.00000320 0.00000000 0.00000144 0.00000068 0.00000068 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 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 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 2.80282 2.80988 2.69847 2.81531 2.76688 1.87542 2.79339 1.87740 2.76079 1.87504 2.76370 1.87433 2.25232 2.90735 2.90951 2.11123 2.91760 2.08616 2.90194 2.09632 2.89465 2.10921 2.10436 2.09812 2.08109 2.89204 2.79462 2.09584 2.67298 2.67842 2.67158 2.07356 2.66613 2.07049 2.67130 2.06992 2.67548 2.06983 2.07043 1.97642 1.98605 1.88558 1.90292 1.87068 1.86994 1.95021 1.84822 1.91725 1.96928 1.89174 1.88585 1.91543 1.96853 1.81225 1.92050 1.92106 1.92344 1.92003 1.87751 1.94833 1.91528 1.90200 1.90039 1.89175 1.83890 1.90603 1.98630 1.92543 1.91223 1.86680 1.92018 1.90038 1.88208 1.95665 1.93645 1.93786 1.94551 1.85116 1.90181 1.92406 1.90290 1.96463 1.83457 1.90449 1.95464 1.91667 1.88552 2.09480 2.09382 2.09454 2.09581 2.09522 2.09214 2.09044 2.08548 2.10700 2.09347 2.09227 2.09744 2.09914 2.08944 2.09461 2.09289 2.09464 2.09565 3.13421 3.09080 1.07837 -3.07252 -1.01987 -3.11038 -1.07069 1.05496 -1.27820 2.94028 0.80366 -1.12781 3.02328 1.00467 0.81876 2.96939 -1.28144 -1.20125 0.94671 3.02877 -0.98518 -3.07076 1.12860 -1.01064 1.11330 -3.10091 -1.08354 3.02362 0.90054 3.11929 0.94327 -1.17981 1.03152 -1.14450 3.01560 1.16473 -3.05605 -0.97660 -2.97991 -0.91751 1.16194 -0.88875 1.17366 -3.03007 -3.12864 1.11498 -1.04253 -0.98350 -3.02307 1.10261 1.13816 -0.90141 -3.05892 3.03497 -1.21808 0.93092 0.94637 2.97651 -1.15767 -1.13406 0.89607 3.04508 1.10908 -1.04022 -3.12787 -3.10404 1.02985 -1.05780 -0.93938 -3.08867 1.10686 2.41236 -0.73754 -1.80809 1.32519 0.28678 -2.86313 3.11922 -0.01553 -0.01405 3.13438 -3.12320 0.04309 0.01008 -3.10681 0.00673 -3.13777 3.14150 -0.00300 0.00118 -3.13952 3.11777 -0.02293 0.00453 -3.14061 -3.13415 0.00390 -0.00849 3.13664 3.13220 -0.00585 0.00010 0.00018 0.00001 0.00019 -0.00009 -0.00004 0.00008 -0.00003 -0.00005 -0.00006 0.00005 -0.00004 -0.00009 -0.00001 0.00001 -0.00004 -0.00003 -0.00002 -0.00005 0.00000 -0.00005 -0.00001 -0.00002 -0.00001 -0.00001 0.00004 -0.00010 -0.00003 0.00001 -0.00009 -0.00002 -0.00001 0.00005 -0.00002 0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00005 -0.00011 -0.00001 -0.00002 0.00008 0.00003 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00004 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00004 -0.00002 0.00003 0.00002 -0.00005 0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00004 -0.00002 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00032 0.00052 0.00018 0.00051 -0.00019 -0.00011 0.00027 -0.00011 -0.00033 -0.00023 0.00006 -0.00016 -0.00016 -0.00026 0.00013 -0.00018 -0.00015 -0.00009 -0.00007 -0.00002 -0.00017 -0.00008 -0.00012 -0.00005 -0.00008 0.00005 -0.00036 -0.00010 -0.00006 -0.00025 -0.00003 -0.00004 0.00012 -0.00001 0.00008 -0.00003 -0.00010 -0.00002 -0.00002 -0.00048 -0.00057 0.00012 -0.00011 0.00028 0.00001 -0.00006 0.00015 -0.00002 -0.00020 0.00023 -0.00010 0.00003 -0.00020 0.00011 0.00011 0.00006 -0.00010 -0.00006 -0.00018 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0.00051 0.00080 0.00012 0.00082 -0.00026 -0.00012 0.00036 -0.00008 -0.00026 -0.00019 0.00021 -0.00010 -0.00010 -0.00026 0.00012 -0.00018 -0.00021 -0.00007 -0.00021 0.00001 -0.00028 -0.00005 -0.00009 -0.00007 -0.00004 0.00016 -0.00043 -0.00016 0.00003 -0.00029 -0.00006 -0.00006 0.00018 -0.00007 0.00009 -0.00002 -0.00011 -0.00002 0.00000 -0.00060 -0.00083 0.00000 -0.00019 0.00065 0.00023 -0.00002 -0.00025 0.00012 -0.00008 0.00031 -0.00010 -0.00001 -0.00021 0.00004 0.00006 0.00009 0.00003 0.00006 -0.00010 0.00011 0.00019 -0.00030 0.00004 -0.00018 0.00014 -0.00033 0.00035 0.00021 -0.00023 0.00001 0.00007 -0.00020 -0.00013 0.00009 0.00016 -0.00005 -0.00018 0.00009 0.00019 -0.00006 0.00000 -0.00024 0.00020 -0.00074 -0.00010 0.00032 0.00055 -0.00029 0.00013 0.00016 -0.00008 -0.00002 0.00010 -0.00005 0.00033 -0.00026 -0.00005 0.00014 -0.00008 -0.00007 0.00002 0.00005 0.00008 -0.00009 0.00001 0.00040 -0.00060 0.00054 0.00094 0.00059 0.00004 -0.00007 0.00005 0.00198 0.00196 0.00180 -0.00286 -0.00274 -0.00313 0.00059 0.00032 0.00013 -0.00062 -0.00070 -0.00074 -0.00295 -0.00316 -0.00321 -0.00091 -0.00082 -0.00087 -0.00042 -0.00019 -0.00032 -0.00003 0.00020 0.00006 -0.00007 0.00016 0.00002 0.00053 0.00056 0.00054 0.00029 0.00032 0.00030 0.00057 0.00060 0.00058 -0.00077 -0.00103 -0.00115 -0.00088 -0.00115 -0.00127 -0.00071 -0.00097 -0.00109 -0.00006 -0.00010 0.00003 -0.00019 -0.00022 -0.00010 0.00003 0.00000 0.00012 0.00109 0.00121 0.00113 0.00115 0.00128 0.00120 0.00151 0.00163 0.00155 -0.00051 0.00007 -0.00049 0.00010 0.00036 0.00095 0.00061 0.00053 0.00002 -0.00005 -0.00085 -0.00164 -0.00026 -0.00105 0.00031 0.00050 0.00038 0.00058 0.00017 0.00028 0.00098 0.00109 -0.00040 -0.00031 -0.00059 -0.00051 0.00016 0.00007 0.00005 -0.00004 2.80333 2.81068 2.69859 2.81614 2.76663 1.87530 2.79374 1.87732 2.76053 1.87485 2.76391 1.87423 2.25222 2.90709 2.90963 2.11106 2.91738 2.08609 2.90173 2.09633 2.89437 2.10916 2.10427 2.09805 2.08105 2.89219 2.79419 2.09567 2.67301 2.67813 2.67152 2.07350 2.66631 2.07042 2.67139 2.06990 2.67537 2.06981 2.07043 1.97581 1.98523 1.88558 1.90272 1.87132 1.87016 1.95020 1.84797 1.91737 1.96920 1.89205 1.88575 1.91543 1.96832 1.81229 1.92055 1.92116 1.92348 1.92009 1.87741 1.94844 1.91548 1.90170 1.90043 1.89157 1.83903 1.90571 1.98665 1.92564 1.91200 1.86681 1.92025 1.90018 1.88195 1.95674 1.93661 1.93781 1.94533 1.85125 1.90200 1.92400 1.90289 1.96439 1.83477 1.90375 1.95454 1.91700 1.88608 2.09451 2.09395 2.09470 2.09573 2.09520 2.09223 2.09039 2.08581 2.10674 2.09342 2.09241 2.09736 2.09907 2.08946 2.09466 2.09297 2.09455 2.09566 3.13461 3.09020 1.07891 -3.07158 -1.01929 -3.11034 -1.07076 1.05501 -1.27621 2.94225 0.80545 -1.13067 3.02054 1.00154 0.81935 2.96971 -1.28131 -1.20187 0.94601 3.02802 -0.98814 -3.07392 1.12539 -1.01155 1.11248 -3.10178 -1.08396 3.02343 0.90021 3.11926 0.94347 -1.17975 1.03145 -1.14434 3.01562 1.16526 -3.05549 -0.97606 -2.97963 -0.91719 1.16225 -0.88818 1.17426 -3.02949 -3.12941 1.11394 -1.04369 -0.98439 -3.02422 1.10134 1.13745 -0.90238 -3.06001 3.03490 -1.21818 0.93095 0.94618 2.97629 -1.15777 -1.13403 0.89607 3.04520 1.11016 -1.03900 -3.12673 -3.10288 1.03113 -1.05660 -0.93787 -3.08704 1.10842 2.41185 -0.73747 -1.80858 1.32529 0.28714 -2.86218 3.11983 -0.01500 -0.01403 3.13432 -3.12405 0.04146 0.00982 -3.10786 0.00703 -3.13727 -3.14131 -0.00242 0.00135 -3.13923 3.11875 -0.02184 0.00413 -3.14092 -3.13475 0.00339 -0.00834 3.13672 3.13225 -0.00589 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000190 0.000031 0.009202 0.002036 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.254340e-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 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 14 15 15 17 17 18 18 19 19 20 20 21 11 12 12 14 8 29 9 30 10 31 13 33 16 9 10 22 11 23 12 24 13 25 26 27 28 15 16 32 17 18 19 34 20 35 21 36 21 37 38 1.4832 1.4869 1.428 1.4898 1.4642 0.9924 1.4782 0.9935 1.4609 0.9922 1.4625 0.9919 1.1919 1.5385 1.5396 1.1172 1.5439 1.1039 1.5356 1.1093 1.5318 1.1161 1.1136 1.1103 1.1013 1.5304 1.4788 1.1091 1.4145 1.4174 1.4137 1.0973 1.4109 1.0957 1.4136 1.0954 1.4158 1.0953 1.0956 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 11 12 8 9 10 13 3 3 3 9 9 10 4 4 4 8 8 11 5 5 5 8 8 12 1 1 1 9 9 13 1 1 1 2 2 10 6 6 6 11 11 27 2 2 2 15 15 16 14 14 17 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 1 2 3 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 12 14 29 30 31 33 9 10 22 10 22 22 8 11 23 11 23 23 8 12 24 12 24 24 9 13 25 13 25 25 2 10 26 10 26 26 11 27 28 27 28 28 15 16 32 16 32 32 17 18 18 19 34 34 20 35 35 21 36 36 21 37 37 20 38 38 113.2403 113.7925 108.0359 109.0292 107.1819 107.1394 111.7391 105.8953 109.8506 112.8313 108.3886 108.0512 109.7462 112.7883 103.8345 110.0364 110.0689 110.2052 110.0098 107.5737 111.6311 109.7377 108.9763 108.8845 108.3894 105.3611 109.2077 113.8066 110.319 109.5625 106.9599 110.0181 108.8837 107.8353 112.108 110.9504 111.0313 111.4694 106.0636 108.9654 110.2403 109.028 112.5651 105.1134 109.1191 111.9927 109.8174 108.0326 120.0229 119.9671 120.0082 120.0811 120.0472 119.8705 119.7732 119.4894 120.7221 119.9469 119.8784 120.1745 120.2717 119.716 120.0123 119.9136 120.014 120.0721 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A67 7 16 14 33 -1 179.577 -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 12 12 12 11 11 11 14 14 14 12 12 12 29 29 29 30 30 30 31 31 31 33 33 33 3 3 3 10 10 10 22 22 22 3 3 3 9 9 9 22 22 22 4 4 4 8 8 8 23 23 23 5 5 5 8 8 8 24 24 24 1 1 1 9 9 9 25 25 25 2 2 16 16 32 32 14 14 18 18 14 14 17 17 15 15 34 34 15 15 35 35 17 17 36 36 18 18 37 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 11 11 11 12 12 12 12 12 12 14 14 14 8 8 8 9 9 9 10 10 10 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 9 13 25 2 10 26 1 10 26 15 16 32 9 10 22 8 11 23 8 12 24 11 27 28 4 11 23 4 11 23 4 11 23 5 12 24 5 12 24 5 12 24 1 13 25 1 13 25 1 13 25 1 2 26 1 2 26 1 2 26 6 27 28 6 27 28 6 27 28 17 18 17 18 17 18 19 34 19 34 20 35 20 35 21 36 21 36 21 37 21 37 20 38 20 38 19 38 19 61.7858 -176.0424 -58.4345 -178.2118 -61.3459 60.4449 -73.2353 168.4658 46.0461 -64.6186 173.221 57.5636 46.9114 170.1333 -73.4213 -68.8267 54.2424 173.5356 -56.4469 -175.9414 64.664 -57.9057 63.7876 -177.6692 -62.0825 173.2406 51.597 178.7224 54.0454 -67.5981 59.1018 -65.5752 172.7813 66.7341 -175.0987 -55.9549 -170.7365 -52.5694 66.5744 -50.9214 67.2458 -173.6104 -179.2578 63.8835 -59.7327 -56.3505 -173.2091 63.1747 65.2118 -51.6468 -175.263 173.8909 -69.791 53.3381 54.2231 170.5412 -66.3297 -64.977 51.341 174.4701 63.5454 -59.6 -179.2135 -177.8483 59.0063 -60.6072 -53.8225 -176.9678 63.4186 138.2182 -42.2581 -103.5959 75.9278 16.4313 -164.045 178.7184 -0.8899 -0.8052 179.5865 -178.9461 2.469 0.5777 -178.0072 0.3854 -179.7809 -180.0056 -0.1719 0.0677 -179.881 178.6348 -1.3139 0.2595 -179.9436 -179.5737 0.2232 -0.4867 179.7165 179.4618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 1.13227 0.85941 0.93635 0.90671 1.04406 1.15808 1.25582 0.20185 0.37076 0.37920 1.13232 0.85932 0.94222 0.92529 1.05123 1.24464 1.14875 0.23034 0.37887 0.32345 1.13226 0.85954 0.93917 0.90961 1.10344 1.18320 1.18609 0.29954 0.40031 0.41847 1.13228 0.85950 0.94265 0.91299 1.14215 1.30478 1.02036 0.39285 0.48994 0.21336 1.13226 0.85951 0.94016 0.91446 1.14888 1.00505 1.31672 0.40097 0.22223 0.49198 1.13226 0.85956 0.94266 0.88768 1.10831 1.15937 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AuxInfo=1/0/N:21,19,20,17,18,16,13,15,14,11,9,8,10,12,7,6,4,3,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,8.3,15.1/rA:38OOOOOON1CCCCCCCC3C2C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s5s8;s1s9;s1s2s10;s6s11;s2;s14;s7s14;s15;s15;s17;s18;s19s20;s8;s9;s10;s11;s12;s13;s13;s3;s4;s5;s14;s6;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.342816 0.000000 4.180825 4.781322 0.000000 3.788537 5.629721 2.944664 0.000000 3.733648 2.882270 2.880387 4.919461 0.000000 2.858254 4.952895 6.273600 4.416368 6.437742 0.000000 5.233841 3.396547 8.046206 8.888662 5.875833 7.041851 0.000000 2.874343 3.748217 1.464172 2.467542 2.458500 4.991771 7.127387 0.000000 2.455274 4.199189 2.485851 1.478196 3.832568 3.859274 7.438525 1.538504 0.000000 2.476373 2.395943 2.397732 3.852495 1.460946 5.190639 5.709612 1.539644 2.564320 0.000000 1.483187 3.692930 3.831781 2.517281 4.246530 2.468429 6.704180 2.525542 1.543925 2.966843 0.000000 1.486926 1.427970 3.765121 4.303903 2.418121 4.205594 4.774879 2.515081 2.942553 1.535639 2.480168 0.000000 2.397889 4.731905 5.048633 3.101424 5.713055 1.462485 7.303149 3.912626 2.576683 4.358152 1.531783 3.768810 0.000000 2.971143 1.489800 6.134684 6.585971 4.138667 4.911736 2.670372 4.956326 5.222120 3.761241 4.327967 2.444400 5.129362 0.000000 3.817604 2.512259 6.580689 7.036926 4.314390 5.515904 3.532747 5.358079 5.818862 4.304289 4.895022 3.026654 5.843791 1.530400 0.000000 4.158567 2.356985 7.118542 7.823503 4.985327 6.040524 1.191875 6.097855 6.397044 4.740173 5.605818 3.668790 6.283065 1.478850 2.494841 0.000000 4.410501 3.714889 7.505474 7.496904 5.477904 5.377191 4.402987 6.169876 6.426065 5.355362 5.271092 3.958286 6.009461 2.551295 1.414482 3.458996 0.000000 4.609305 2.965856 6.464479 7.404201 3.847945 6.635765 4.079975 5.426111 6.228478 4.318767 5.589428 3.437753 6.761386 2.553038 1.417360 3.219552 2.452549 0.000000 5.574474 4.878481 8.248212 8.270338 6.140374 6.409941 5.510235 6.951101 7.336323 6.250326 6.245568 4.990465 7.053729 3.852108 2.450312 4.667759 1.413739 2.831996 0.000000 5.726896 4.330664 7.308710 8.180084 4.739568 7.490567 5.254419 6.294546 7.157705 5.383564 6.509885 4.582658 7.697843 3.848668 2.446504 4.490596 2.825388 1.410855 2.449264 0.000000 6.145991 5.127426 8.161749 8.590728 5.826911 7.397109 5.871148 7.009199 7.670072 6.264480 6.807203 5.252802 7.833556 4.358654 2.828389 5.088202 2.447887 2.451305 1.413593 1.415805 0.000000 3.306718 4.120954 2.122003 2.694170 2.620323 5.159974 7.499792 1.117215 2.167860 2.164413 2.795018 2.794851 4.247579 5.140984 5.224085 6.407388 5.893524 5.187534 6.478154 5.837286 6.455186 0.000000 2.749281 4.399154 2.687488 2.045525 4.239349 4.152925 7.446429 2.179753 1.103947 2.879441 2.186265 3.386234 2.775787 5.509385 6.344333 6.506745 7.046856 6.802184 8.076798 7.858377 8.445345 3.087418 0.000000 2.755130 2.570090 2.593407 4.197820 2.135371 5.476590 5.578358 2.170688 2.857459 1.109325 3.398735 2.165992 4.558725 4.036083 4.884411 4.751769 6.013669 4.976959 7.034301 6.166860 7.102201 3.080683 2.731140 0.000000 2.129526 4.023257 4.189359 2.790183 4.362422 2.679784 7.033847 2.804298 2.196876 3.344512 1.116143 2.722039 2.176480 4.464462 4.677454 5.873220 4.858328 5.312835 5.639520 6.028580 6.181143 2.610415 3.111146 4.050260 0.000000 2.126689 2.115675 4.160794 4.499228 2.632841 4.327764 5.191983 2.827107 3.357495 2.195709 2.732829 1.113579 4.079506 2.638851 2.620462 4.028692 3.352143 2.937739 4.177336 3.846071 4.387117 2.647507 4.066121 3.100540 2.498475 0.000000 2.617583 4.804002 5.134802 3.467624 5.921800 2.135461 7.189476 4.179418 2.810639 4.482805 2.164377 4.039771 1.110279 5.311963 6.268081 6.276209 6.581369 7.195619 7.741330 8.263639 8.511997 4.761980 2.555703 4.407168 3.090383 4.606730 0.000000 3.374092 5.714398 5.282416 2.796206 6.349564 2.059845 8.389861 4.277815 2.839274 5.035590 2.174014 4.624297 1.101265 6.148352 6.743019 7.351457 6.825509 7.598832 7.754067 8.436066 8.512297 4.499487 3.105174 5.290671 2.535604 4.816855 1.800773 0.000000 4.687076 5.615469 0.992431 2.490315 3.812544 6.404428 8.920184 2.007115 2.563561 3.262873 4.038218 4.490648 5.096209 6.913540 7.336462 7.962994 8.156183 7.279050 8.865929 8.061108 8.824862 2.460662 2.773494 3.464050 4.352779 4.810146 5.213848 5.122419 0.000000 4.022149 5.828334 3.363504 0.993476 5.033451 4.453497 9.115050 2.718037 2.032167 4.126106 2.665777 4.425542 3.347434 6.661300 6.903263 7.995891 7.234885 7.232878 7.868012 7.859694 8.164983 2.521794 2.881057 4.691075 2.518424 4.370158 3.976246 2.952797 2.928591 0.000000 4.448867 3.772480 2.462971 4.979511 0.992228 7.108942 6.689006 2.584192 4.060502 1.993819 4.784125 3.275460 6.233334 5.093739 5.300253 5.865610 6.460079 4.759925 7.076226 5.563798 6.686449 2.814674 4.377864 2.409122 4.950091 3.535124 6.382914 6.773245 3.390898 5.153044 0.000000 2.627413 2.128825 6.397791 6.362320 4.816235 4.014269 3.186387 5.119131 5.056494 4.145104 3.926754 2.690213 4.440341 1.109068 2.173250 2.105343 2.640251 3.448897 4.046784 4.610152 4.850610 5.328548 5.317688 4.387747 4.103023 2.903519 4.630511 5.477599 7.073605 6.443230 5.754001 0.000000 2.443067 4.256115 6.331067 4.901991 6.107535 0.991853 6.088838 5.007170 4.065045 4.905189 2.610220 3.745199 1.994391 4.067428 4.782185 5.116699 4.695947 5.982144 5.847838 6.916970 6.864453 5.234231 4.301917 5.141895 2.903206 3.941506 2.402366 2.874758 6.609693 4.989619 6.856378 3.105822 0.000000 4.308972 4.022609 7.858318 7.505111 6.102060 4.758696 4.529003 6.461755 6.459368 5.732292 5.138835 4.230354 5.604998 2.755360 2.181529 3.618509 1.097278 3.447277 2.178961 3.922665 3.441449 6.267202 7.017928 6.303877 4.790023 3.762038 6.156982 6.428647 8.450275 7.277456 7.086203 2.393794 4.041218 0.000000 4.638894 2.681647 5.968185 7.311170 3.176872 7.011912 3.962737 5.113995 6.077892 3.853401 5.677722 3.299097 6.936138 2.746898 2.176758 3.202724 3.441277 1.095655 3.927378 2.184125 3.448261 5.010197 6.548468 4.393496 5.554063 3.058633 7.250941 7.792149 6.855624 7.245076 4.021241 3.791176 6.359900 4.346920 0.000000 6.256547 5.821255 9.079848 8.825839 7.130359 6.648564 6.322211 7.738330 7.993051 7.157915 6.802176 5.851749 7.454428 4.727269 3.441710 5.522932 2.177455 3.927346 1.095356 3.443366 2.180504 7.214949 8.764799 7.956788 6.119601 5.014053 8.205494 8.080325 9.631581 8.358410 8.059530 4.732258 6.151805 2.505895 5.022684 0.000000 6.497834 4.995044 7.516714 8.675571 4.877400 8.419779 5.925949 6.666962 7.700946 5.774505 7.229703 5.227360 8.512215 4.724475 3.438314 5.258428 3.920681 2.173073 3.441867 1.095308 2.180716 6.167739 8.406084 6.557435 6.746431 4.519680 9.066410 9.214727 8.281572 8.344449 5.569507 5.574619 7.880209 5.017954 2.513655 4.349004 0.000000 7.147153 6.191472 8.943146 9.357261 6.649094 8.274137 6.875062 7.834054 8.534754 7.182565 7.703281 6.248843 8.731851 5.454241 3.924010 6.147757 3.440906 3.443161 2.179007 2.181622 1.095627 7.181596 9.364730 8.065771 6.990577 5.325484 9.467687 9.341434 9.567712 8.853548 7.447412 5.925893 7.800049 4.346400 4.353909 2.512206 2.512675 0.000000 0.4061518 0.1861764 0.1721720 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= 235 235 235 236 237 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 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= 12880 NPrTT= 66195 LenC2= 11349 LenP2D= 36098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.08D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 239 239 239 239 239 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1048.04379652435 -1048.06445736433 -0.020660839984 -1048.30441008852 -0.239952724186 -1048.31179476501 -0.007384676490 -1048.38141102201 -0.069616256998 -1048.38482618234 -0.003415160334 -1048.38489447370 -0.000068291361 -1048.38491926083 -0.000024787125 -1048.38492235157 -0.000003090744 -1048.38517975047 -0.000257398895 -1048.38518211803 -0.000002367560 -1048.38518156799 0.000000550035 -1048.38518227306 -0.000000705067 -1048.38518230104 -0.000000027982 -1048.38518230183 -0.000000000786 -1048.38518230205 -0.000000000228 -1048.38518230205 -0.000000000001 -1048.38518230 17 1.045089905810e+03 -5.956143076244e+03 2.111203142794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200162 IEndB= 200162 NGot= 402653184 MDV= 402529443 LenX= 402529443 LenY= 402469466 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. 6.86568814e-01 2.04608124e+00 -1.50106827e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 8 8 8 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 -0.005658741 -0.028191300 0.017049557 0.028626532 0.004570087 0.021327419 -0.009405884 0.016684947 0.026115885 0.032546261 0.008233989 0.001182448 -0.024677288 0.004688068 -0.010669756 -0.001249522 -0.023246005 -0.027316303 -0.031057709 -0.050454263 0.037663242 0.005195390 -0.017847155 0.004580914 -0.021189208 -0.007642459 -0.001936176 0.005839996 0.004195172 0.005753777 0.023418958 0.003263635 -0.001921070 -0.008467163 0.021596755 0.008813015 0.001516577 0.005768871 0.007886752 -0.015743846 -0.012831805 -0.012114966 0.008965359 -0.015547095 0.003639039 0.030048258 0.046085167 -0.030268237 -0.004704332 -0.003808613 -0.013865890 -0.006163045 0.013211808 0.015689599 -0.006132931 -0.002416195 -0.011967785 -0.002534333 0.007676189 0.005281029 -0.008600188 0.008767919 -0.004814015 -0.008603540 -0.004950618 -0.013994856 0.002777030 -0.000360872 0.002483010 0.009290872 -0.009685736 0.005510661 -0.001864737 0.004989625 -0.011864861 -0.003756568 0.002941044 -0.010704896 0.006444395 0.006502051 0.011992710 0.001656277 0.002535618 -0.003372432 0.015370180 0.006115010 -0.005109041 -0.003654362 0.004128212 -0.017870521 0.004349701 0.015562549 0.006342724 0.000727756 -0.005834202 -0.006288475 -0.013782729 -0.004939303 0.008337279 0.002477798 -0.006447267 -0.002912140 0.006518000 -0.001646312 0.002177793 -0.002901463 -0.000951550 -0.005810894 -0.001146367 0.004982989 0.003549150 -0.004475385 0.004301044 -0.002573686 0.050454263 0.014012851 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1048.41332542122 -1048.41476097839 -0.001435557175 -1048.41474672333 0.000014255063 -1048.41477061531 -0.000023891985 -1048.41489605599 -0.000125440675 -1048.41488081213 0.000015243860 -1048.41489942455 -0.000018612425 -1048.41489926919 0.000000155364 -1048.41489950863 -0.000000239439 -1048.41489950987 -0.000000001239 -1048.41489950994 -0.000000000070 -1048.41489950999 -0.000000000053 -1048.41489951 12 1.043509863418e+03 -5.903766001218e+03 2.086102604003e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200162 IEndB= 200162 NGot= 402653184 MDV= 402529443 LenX= 402529443 LenY= 402469466 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.804021 -18.801128 -18.798831 -18.785877 -18.774074 -18.769571 -14.025313 -10.023256 -10.012385 -9.983967 -9.982796 -9.980680 -9.975444 -9.960112 -9.956375 -9.939351 -9.928072 -9.924764 -9.924257 -9.922418 -9.921045 -1.003945 -0.974911 -0.956957 -0.951421 -0.937557 -0.932944 -0.844910 -0.798934 -0.746013 -0.740981 -0.714870 -0.692662 -0.671236 -0.641084 -0.601909 -0.578640 -0.566061 -0.562771 -0.551829 -0.505150 -0.502217 -0.493866 -0.490676 -0.478666 -0.474922 -0.461386 -0.446226 -0.437165 -0.430945 -0.411398 -0.408627 -0.399918 -0.398555 -0.389942 -0.383584 -0.380340 -0.368817 -0.343491 -0.337870 -0.332385 -0.321638 -0.319056 -0.315751 -0.312763 -0.309557 -0.302040 -0.300555 -0.297729 -0.292696 -0.270427 -0.258041 -0.253103 -0.244884 -0.242398 -0.237933 -0.233950 -0.229510 -0.071315 -0.057570 -0.031786 -0.019755 -0.010638 0.015569 0.029669 0.052896 0.059073 0.067709 0.073146 0.075724 0.084408 0.085180 0.094477 0.096366 0.102793 0.113092 0.119047 0.121148 0.122669 0.130716 0.133972 0.136652 0.141794 0.149635 0.153793 0.156841 0.158093 0.172096 0.186469 0.190160 0.195166 0.198368 0.210253 0.217809 0.227717 0.231717 0.238599 0.251452 0.258282 0.264277 0.272139 0.280183 0.287049 0.291283 0.297556 0.312617 0.322367 0.327263 0.329476 0.334724 0.340429 0.354486 0.361052 0.367947 0.368627 0.376336 0.380599 0.381562 0.382974 0.384701 0.392162 0.398288 0.412666 0.417748 0.423211 0.428183 0.434588 0.451723 0.460143 0.471303 0.482101 0.490773 0.496285 0.513984 0.524815 0.543582 0.550212 0.564315 0.596306 0.600154 0.609909 0.612431 0.632460 0.638923 0.640454 0.646036 0.660714 0.685408 0.707314 0.708845 0.721240 0.737145 0.761810 0.773409 0.790116 0.795570 0.803047 0.812429 0.840924 0.852076 0.858195 0.866688 0.875409 0.887695 0.898923 0.914057 0.918417 0.927895 0.943260 0.957010 0.974035 0.975683 1.009150 1.010486 1.019930 1.040595 1.059275 1.063924 1.080244 1.083681 1.097742 1.113295 1.120250 1.137538 1.150028 1.176003 1.185818 1.196347 1.216412 1.239108 1.287630 1.305158 1.327997 1.351899 1.394874 1.457189 1.497737 1.620818 1.654877 1.716544 1.753748 1.783728 1.853969 22.283444 22.383355 22.481791 22.514007 22.527296 22.536493 22.557334 22.584314 22.603067 22.617411 22.629465 22.642421 22.665076 22.761881 31.474596 41.443748 41.479323 41.498420 41.526884 41.549163 41.577152 29.115843 29.118320 29.116934 29.118131 29.118019 29.118809 22.047890 15.959167 15.958437 15.958048 15.957781 15.957786 15.957400 15.958264 15.948012 15.954817 15.954961 15.955901 15.956210 15.955788 15.954490 2.332148 2.414295 2.500475 2.545594 2.653585 2.626408 2.233598 1.532238 1.687754 1.835445 1.745086 1.612907 1.700487 1.781226 1.802975 1.693465 1.444166 1.409183 1.446238 1.440268 1.536643 1.698478 1.336944 1.389449 1.286405 1.504163 1.844669 1.376178 1.607684 1.465301 1.469447 1.550996 1.461250 1.204699 1.549612 1.458566 1.610709 1.102909 1.787029 1.614636 1.738039 1.786698 2.201927 1.911390 1.837886 1.597622 1.986191 2.153669 2.123334 2.245761 2.188260 2.177849 1.175815 1.534130 2.120427 2.262991 2.278626 1.621741 1.383334 1.869011 1.903192 1.862524 1.729066 1.726024 1.706559 1.969175 1.732230 1.567967 1.774232 2.003983 1.409019 1.523448 1.592097 2.006611 1.751533 1.310381 1.687245 1.580703 1.447977 1.659255 1.623599 1.610878 1.623201 1.402197 1.739749 2.009989 1.965208 2.023913 1.774408 1.800831 1.740558 1.355137 1.625332 1.693594 2.228023 1.889141 1.522211 1.898170 1.292365 1.457410 1.579587 1.450643 1.488370 1.515210 1.908458 1.356307 1.757983 1.775768 1.821710 1.559588 1.676448 1.790132 1.957836 1.886965 2.101611 1.919876 1.835339 1.994496 1.838772 1.731704 1.807616 1.690823 2.011613 2.025882 2.168932 2.076335 1.988871 1.648514 1.951839 1.749022 2.086877 2.037284 2.146461 1.887551 1.979885 2.240525 2.054825 2.393398 2.643675 2.892461 2.171073 2.228426 2.131110 2.318013 2.090408 2.100205 2.340822 2.460078 2.594068 2.470675 2.513011 2.710431 2.855542 3.016752 3.098967 2.987656 2.870065 2.800725 2.961010 2.953864 2.854572 2.910139 2.992662 3.012835 3.076262 2.866002 3.013279 2.880494 2.884357 2.699137 2.971596 2.927935 2.950615 2.869745 2.921683 2.967366 2.792865 3.021436 2.766824 2.798519 2.886257 2.869833 2.750861 2.669342 2.819428 3.036394 2.908911 2.836661 2.921133 3.066581 3.693549 2.865103 3.228423 3.371976 3.292207 3.020806 4.408279 4.724883 5.013055 5.083520 5.187386 5.374692 57.409793 57.415628 57.413795 57.413976 57.397741 57.406786 57.409011 57.389172 57.388729 57.374250 57.393487 57.391188 57.397394 57.383282 80.060875 105.853967 105.851056 105.846949 105.845153 105.841790 105.840679 1.043509863418D+03 PT6750.500S 2017-08-22T23:22:13.000+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 38 O O O O O O 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 -0.244524 -0.236438 -0.431623 -0.410869 -0.432227 -0.421797 0.033089 -0.224993 -0.216625 -0.123779 -0.092735 -0.026596 -0.377335 -0.167376 0.414737 -0.184483 -0.437587 -0.298217 -0.225878 -0.232492 -0.244223 0.241212 0.299295 0.265660 0.217792 0.204068 0.209288 0.244155 0.367037 0.334928 0.369436 0.243708 0.358451 0.245620 0.273426 0.234443 0.237049 0.236404 0.00000 -18.76957 -14.02531 -10.02326 -10.01239 -9.98397 -9.98280 -9.98068 -9.97544 -9.96011 -9.95638 -9.93935 -9.92807 -9.92476 -9.92426 -9.92242 -9.92104 -1.00395 -0.97491 -0.95696 -0.95142 -0.93756 -0.93294 -0.84491 -0.79893 -0.74601 -0.74098 -0.71487 -0.69266 -0.67124 -0.64108 -0.60191 -0.57864 -0.56606 -0.56277 -0.55183 -0.50515 -0.50222 -0.49387 -0.49068 -0.47867 -0.47492 -0.46139 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13242 0.85930 0.94378 0.92821 1.09747 1.10544 1.19926 0.29797 0.36782 0.35721 1.13242 0.85922 0.94913 0.93481 1.06872 1.20727 1.13007 0.27013 0.36001 0.34178 1.13233 0.85949 0.94193 0.92327 1.05310 1.23138 1.15938 0.27866 0.45294 0.42104 1.13238 0.85942 0.94750 0.92471 1.11235 1.25814 1.05743 0.40017 0.46542 0.27240 1.13234 0.85946 0.94386 0.92670 1.13185 1.02153 1.28694 0.40936 0.26900 0.46726 1.13236 0.85947 0.94837 0.90568 1.05530 1.22823 1.15118 0.28184 0.45442 0.41357 1.16047 0.82958 0.95782 0.75517 0.88800 0.86869 0.94083 0.20529 0.20348 0.18067 1.17442 0.81401 0.73846 0.54796 0.85100 0.84375 0.86182 0.07322 0.13165 0.11488 1.17444 0.81400 0.74105 0.55875 0.81273 0.88044 0.86006 0.11430 0.09176 0.15518 1.17440 0.81398 0.74298 0.55403 0.84136 0.80104 0.92191 0.08974 -0.00642 0.16293 1.17445 0.81397 0.74549 0.54281 0.80118 0.90255 0.84560 0.07609 0.08691 0.07629 1.17452 0.81390 0.75865 0.54855 0.80440 0.80122 0.88432 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0.25043 0.51516 0.25040 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 O O 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 -0.288882 -0.253577 -0.453510 -0.429928 -0.448292 -0.430436 0.009993 -0.151157 -0.202725 -0.095945 -0.065348 0.015147 -0.354831 -0.141561 0.387467 -0.171172 -0.410720 -0.324393 -0.215993 -0.224920 -0.234165 0.206060 0.272310 0.248636 0.215987 0.217668 0.206822 0.232238 0.365131 0.335735 0.368902 0.248144 0.348941 0.235330 0.280827 0.233139 0.234634 0.234442 0.00000 7.00299570e-01 1.50387306e+00 -1.85068205e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7800 3.8225 -4.7040 6.3172 -124.2276 -123.8329 -133.9645 -1.1972 14.3740 0.3697 3.1140 3.5088 -6.6228 -1.1972 14.3740 0.3697 -20.4161 16.5009 -43.2648 -1.0532 57.6118 -55.8177 3.6931 43.9926 -11.8706 -50.3608 -5897.7279 -1781.9150 -1637.0974 -305.6068 218.9156 -147.5878 -66.7437 169.5461 -60.5903 -1193.3381 -1199.5068 -650.0468 -44.0288 111.1023 -73.4481 0 -1048.4148995 7.299E-9 6.45E-5 2.3152055,2.6086981,-4.9239036,-0.8900935,10.6866821,0.2748882 C01 [X(C14H17N1O6)] 0.7002996 1.5038731 -1.850682 @ 0.000020913 -0.000212360 0.000012728 0.000125393 0.000159588 0.000150688 -0.000017272 -0.000045420 -0.000069889 0.000055082 0.000041170 -0.000074736 0.000127498 0.000004788 -0.000019053 -0.000083422 -0.000019270 0.000017287 0.000026055 0.000055375 -0.000068511 0.000093040 0.000054077 -0.000035789 -0.000111077 -0.000051242 0.000074581 -0.000091791 -0.000002530 -0.000005750 0.000165318 0.000046861 -0.000073190 -0.000077031 0.000153699 0.000009110 0.000005508 0.000058117 0.000010480 -0.000175520 -0.000251039 -0.000066173 -0.000098901 0.000160733 0.000044859 0.000026551 0.000020419 0.000022411 0.000002869 -0.000021498 -0.000009396 0.000126050 -0.000114600 0.000011391 0.000023326 -0.000024429 -0.000007949 -0.000054862 0.000046662 -0.000037038 0.000011461 0.000032994 0.000049935 0.000003881 -0.000018129 0.000036944 -0.000013130 -0.000007212 -0.000017277 0.000031685 0.000006553 -0.000006690 -0.000021053 -0.000031808 0.000002095 0.000016129 -0.000012032 0.000009565 -0.000018771 -0.000017732 -0.000016644 -0.000005632 -0.000014204 0.000014015 -0.000023109 -0.000030022 0.000007418 0.000006467 -0.000043241 0.000016010 -0.000065008 -0.000031910 0.000001241 0.000025969 0.000057790 0.000016546 0.000018097 -0.000019311 -0.000027072 -0.000009253 0.000018228 0.000014737 -0.000045442 0.000015523 -0.000001140 -0.000023951 0.000012454 0.000016918 0.000017324 0.000012644 -0.000002482 0.000006608 0.000010314 -0.000000180 278.1528999999998 AuxInfo=1/0/N:21,19,20,17,18,16,13,15,14,11,9,8,10,12,7,6,4,3,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,8.3,15.1/rA:38OOOOOON1CCCCCCCC3C2C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s5s8;s1s9;s1s2s10;s6s11;s2;s14;s7s14;s15;s15;s17;s18;s19s20;s8;s9;s10;s11;s12;s13;s13;s3;s4;s5;s14;s6;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000119033 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H17NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1528999999998 0 1 AuxInfo=1/0/N:21,19,20,17,18,16,13,15,14,11,9,8,10,12,7,6,4,3,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,8.3,15.1/rA:38OOOOOON1CCCCCCCC3C2C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s5s8;s1s9;s1s2s10;s6s11;s2;s14;s7s14;s15;s15;s17;s18;s19s20;s8;s9;s10;s11;s12;s13;s13;s3;s4;s5;s14;s6;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3787.inp" -scrdir="/scratch/" chk=000119033-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 000119033 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 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000604 0.000114 0.067312 0.028052 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.458378e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1725.7386275109 244 572 244 78 78 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 0 278.1528999999998 AuxInfo=1/0/N:21,19,20,17,18,16,13,15,14,11,9,8,10,12,7,6,4,3,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,8.3,15.1/rA:38OOOOOON1CCCCCCCC3C2C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s5s8;s1s9;s1s2s10;s6s11;s2;s14;s7s14;s15;s15;s17;s18;s19s20;s8;s9;s10;s11;s12;s13;s13;s3;s4;s5;s14;s6;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.342816 0.000000 4.180825 4.781322 0.000000 3.788537 5.629721 2.944664 0.000000 3.733648 2.882270 2.880388 4.919461 0.000000 2.858254 4.952895 6.273600 4.416368 6.437741 0.000000 5.233840 3.396547 8.046206 8.888662 5.875833 7.041851 0.000000 2.874343 3.748216 1.464173 2.467542 2.458500 4.991771 7.127387 0.000000 2.455274 4.199189 2.485851 1.478196 3.832568 3.859274 7.438525 1.538504 0.000000 2.476373 2.395944 2.397732 3.852494 1.460945 5.190639 5.709612 1.539643 2.564320 0.000000 1.483187 3.692929 3.831782 2.517282 4.246530 2.468429 6.704179 2.525542 1.543926 2.966843 0.000000 1.486926 1.427971 3.765121 4.303903 2.418121 4.205594 4.774880 2.515080 2.942552 1.535639 2.480167 0.000000 2.397889 4.731905 5.048632 3.101424 5.713055 1.462486 7.303149 3.912625 2.576683 4.358152 1.531783 3.768809 0.000000 2.971143 1.489801 6.134684 6.585971 4.138667 4.911736 2.670372 4.956326 5.222121 3.761242 4.327967 2.444401 5.129362 0.000000 3.817604 2.512259 6.580690 7.036926 4.314390 5.515904 3.532746 5.358078 5.818862 4.304289 4.895022 3.026655 5.843791 1.530400 0.000000 4.158566 2.356984 7.118542 7.823503 4.985327 6.040524 1.191875 6.097855 6.397044 4.740174 5.605818 3.668791 6.283064 1.478849 2.494841 0.000000 4.410501 3.714889 7.505474 7.496904 5.477904 5.377191 4.402986 6.169875 6.426065 5.355362 5.271091 3.958287 6.009461 2.551295 1.414482 3.458996 0.000000 4.609305 2.965856 6.464480 7.404201 3.847944 6.635766 4.079975 5.426111 6.228478 4.318767 5.589428 3.437754 6.761387 2.553038 1.417361 3.219552 2.452550 0.000000 5.574473 4.878480 8.248212 8.270338 6.140374 6.409940 5.510235 6.951100 7.336323 6.250326 6.245568 4.990465 7.053729 3.852107 2.450311 4.667759 1.413739 2.831996 0.000000 5.726896 4.330664 7.308710 8.180083 4.739568 7.490567 5.254419 6.294545 7.157705 5.383563 6.509885 4.582658 7.697843 3.848668 2.446504 4.490596 2.825389 1.410855 2.449265 0.000000 6.145991 5.127425 8.161750 8.590728 5.826911 7.397109 5.871148 7.009199 7.670072 6.264480 6.807203 5.252802 7.833556 4.358654 2.828389 5.088202 2.447887 2.451306 1.413593 1.415806 0.000000 3.306718 4.120954 2.122003 2.694169 2.620323 5.159974 7.499792 1.117215 2.167859 2.164412 2.795018 2.794851 4.247579 5.140985 5.224085 6.407389 5.893525 5.187535 6.478155 5.837286 6.455186 0.000000 2.749281 4.399154 2.687487 2.045525 4.239349 4.152925 7.446429 2.179753 1.103947 2.879441 2.186265 3.386234 2.775787 5.509385 6.344333 6.506745 7.046856 6.802184 8.076798 7.858376 8.445345 3.087417 0.000000 2.755130 2.570091 2.593406 4.197820 2.135370 5.476590 5.578359 2.170687 2.857459 1.109325 3.398735 2.165992 4.558725 4.036084 4.884412 4.751770 6.013670 4.976959 7.034301 6.166860 7.102202 3.080682 2.731139 0.000000 2.129526 4.023257 4.189359 2.790183 4.362422 2.679784 7.033846 2.804297 2.196875 3.344511 1.116143 2.722038 2.176480 4.464462 4.677454 5.873220 4.858328 5.312836 5.639520 6.028580 6.181143 2.610415 3.111145 4.050259 0.000000 2.126688 2.115674 4.160794 4.499228 2.632841 4.327764 5.191982 2.827106 3.357494 2.195709 2.732828 1.113578 4.079506 2.638851 2.620462 4.028691 3.352143 2.937739 4.177335 3.846071 4.387117 2.647508 4.066121 3.100540 2.498475 0.000000 2.617583 4.804002 5.134802 3.467625 5.921799 2.135461 7.189476 4.179418 2.810639 4.482805 2.164377 4.039771 1.110279 5.311962 6.268081 6.276208 6.581369 7.195619 7.741330 8.263639 8.511997 4.761980 2.555703 4.407168 3.090383 4.606729 0.000000 3.374092 5.714399 5.282416 2.796206 6.349564 2.059845 8.389861 4.277815 2.839274 5.035590 2.174014 4.624297 1.101266 6.148353 6.743020 7.351457 6.825509 7.598833 7.754067 8.436066 8.512297 4.499487 3.105174 5.290671 2.535604 4.816855 1.800774 0.000000 4.687077 5.615469 0.992431 2.490315 3.812544 6.404428 8.920185 2.007115 2.563561 3.262873 4.038219 4.490648 5.096209 6.913541 7.336463 7.962995 8.156183 7.279050 8.865929 8.061108 8.824863 2.460661 2.773494 3.464049 4.352779 4.810147 5.213849 5.122419 0.000000 4.022149 5.828334 3.363504 0.993476 5.033451 4.453497 9.115050 2.718038 2.032166 4.126106 2.665778 4.425542 3.347433 6.661301 6.903263 7.995891 7.234885 7.232878 7.868012 7.859694 8.164983 2.521794 2.881057 4.691075 2.518424 4.370158 3.976247 2.952797 2.928592 0.000000 4.448867 3.772480 2.462971 4.979511 0.992229 7.108942 6.689007 2.584192 4.060502 1.993819 4.784126 3.275461 6.233334 5.093740 5.300254 5.865610 6.460080 4.759925 7.076226 5.563798 6.686449 2.814675 4.377863 2.409121 4.950092 3.535125 6.382914 6.773245 3.390898 5.153044 0.000000 2.627413 2.128825 6.397791 6.362320 4.816235 4.014269 3.186386 5.119131 5.056494 4.145105 3.926753 2.690214 4.440341 1.109068 2.173251 2.105342 2.640252 3.448897 4.046784 4.610152 4.850610 5.328548 5.317688 4.387748 4.103024 2.903519 4.630511 5.477600 7.073606 6.443230 5.754001 0.000000 2.443067 4.256114 6.331067 4.901990 6.107535 0.991853 6.088838 5.007169 4.065045 4.905188 2.610220 3.745199 1.994391 4.067428 4.782186 5.116699 4.695947 5.982145 5.847838 6.916970 6.864454 5.234231 4.301916 5.141895 2.903205 3.941506 2.402365 2.874758 6.609693 4.989618 6.856378 3.105822 0.000000 4.308971 4.022608 7.858318 7.505111 6.102060 4.758695 4.529003 6.461754 6.459368 5.732291 5.138834 4.230354 5.604998 2.755359 2.181529 3.618509 1.097278 3.447278 2.178960 3.922666 3.441449 6.267202 7.017928 6.303877 4.790023 3.762038 6.156981 6.428647 8.450275 7.277455 7.086204 2.393794 4.041218 0.000000 4.638893 2.681646 5.968185 7.311170 3.176872 7.011911 3.962737 5.113994 6.077892 3.853400 5.677721 3.299097 6.936137 2.746898 2.176758 3.202724 3.441277 1.095655 3.927378 2.184125 3.448262 5.010196 6.548467 4.393496 5.554062 3.058632 7.250940 7.792149 6.855623 7.245075 4.021241 3.791177 6.359899 4.346920 0.000000 6.256547 5.821255 9.079848 8.825839 7.130360 6.648564 6.322211 7.738330 7.993051 7.157915 6.802176 5.851750 7.454428 4.727269 3.441710 5.522933 2.177456 3.927347 1.095356 3.443367 2.180504 7.214950 8.764799 7.956788 6.119602 5.014054 8.205494 8.080325 9.631581 8.358410 8.059530 4.732259 6.151806 2.505896 5.022684 0.000000 6.497834 4.995044 7.516714 8.675570 4.877400 8.419779 5.925948 6.666961 7.700946 5.774505 7.229702 5.227360 8.512215 4.724474 3.438314 5.258429 3.920681 2.173073 3.441867 1.095307 2.180716 6.167739 8.406083 6.557435 6.746431 4.519680 9.066410 9.214727 8.281572 8.344449 5.569507 5.574619 7.880209 5.017953 2.513655 4.349004 0.000000 7.147153 6.191471 8.943146 9.357260 6.649094 8.274137 6.875062 7.834053 8.534753 7.182565 7.703280 6.248843 8.731851 5.454241 3.924010 6.147757 3.440906 3.443161 2.179007 2.181622 1.095626 7.181596 9.364730 8.065771 6.990577 5.325484 9.467687 9.341435 9.567712 8.853548 7.447412 5.925893 7.800049 4.346400 4.353909 2.512206 2.512675 0.000000 C14H17NO6 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 0 278.1528999999998 AuxInfo=1/0/N:21,19,20,17,18,16,13,15,14,11,9,8,10,12,7,6,4,3,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,8.3,15.1/rA:38OOOOOON1CCCCCCCC3C2C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s5s8;s1s9;s1s2s10;s6s11;s2;s14;s7s14;s15;s15;s17;s18;s19s20;s8;s9;s10;s11;s12;s13;s13;s3;s4;s5;s14;s6;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4061518 0.1861764 0.1721720 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= 12880 NPrTT= 66195 LenC2= 11349 LenP2D= 36098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.08D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 239 239 239 239 239 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1048.10181225325 -1048.09099321204 0.010819041217 -1048.32072790806 -0.229734696024 -1048.31878785548 0.001940052583 -1048.41072203236 -0.091934176887 -1048.41487579405 -0.004153761686 -1048.41496576635 -0.000089972296 -1048.41500314198 -0.000037375633 -1048.41500773579 -0.000004593815 -1048.41486695943 0.000140776360 -1048.41486945549 -0.000002496060 -1048.41486859015 0.000000865345 -1048.41486958372 -0.000000993573 -1048.41486964735 -0.000000063626 -1048.41486964825 -0.000000000906 -1048.41486964840 -0.000000000142 -1048.41486964840 -0.000000000007 -1048.41486965 17 1.043509925345e+03 -5.903765853513e+03 2.086102431009e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200566 IEndB= 200566 NGot= 402653184 MDV= 402529039 LenX= 402529039 LenY= 402469062 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= 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= 402652556 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= 780000000 NMat= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 2.38D+02 6.04D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 8.87D+01 2.84D+00. 114 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 5.86D-01 1.15D-01. 114 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 4.07D-04 2.30D-03. 81 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 6.24D-08 3.28D-05. 9 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 5.74D-12 2.47D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 2.01D-15 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 549 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.965 -1.664 166.218 -7.575 -1.288 164.509 267.021 -6.948 302.733 -17.451 -10.049 307.817 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5130.300S 2017-08-22T23:44:06.000+02:00 -18.80403 -18.80113 -18.79884 -18.78588 -18.77408 -18.76957 -14.02530 -10.02327 -10.01238 -9.98396 -9.98279 -9.98069 -9.97546 -9.96010 -9.95636 -9.93935 -9.92807 -9.92476 -9.92425 -9.92241 -9.92104 -1.00395 -0.97491 -0.95696 -0.95142 -0.93756 -0.93294 -0.84490 -0.79893 -0.74602 -0.74098 -0.71487 -0.69267 -0.67124 -0.64108 -0.60191 -0.57864 -0.56606 -0.56277 -0.55183 -0.50515 -0.50222 -0.49387 -0.49067 -0.47867 -0.47492 -0.46139 -0.44623 -0.43717 -0.43095 -0.41140 -0.40863 -0.39992 -0.39856 -0.38995 -0.38358 -0.38034 -0.36882 -0.34349 -0.33787 -0.33239 -0.32164 -0.31906 -0.31575 -0.31276 -0.30955 -0.30203 -0.30055 -0.29773 -0.29269 -0.27043 -0.25805 -0.25310 -0.24489 -0.24240 -0.23793 -0.23395 -0.22951 -0.07132 -0.05757 -0.03178 -0.01975 -0.01063 0.01557 0.02967 0.05290 0.05908 0.06771 0.07315 0.07574 0.08441 0.08520 0.09448 0.09637 0.10280 0.11310 0.11904 0.12115 0.12267 0.13072 0.13398 0.13665 0.14180 0.14963 0.15379 0.15686 0.15809 0.17210 0.18648 0.19017 0.19519 0.19837 0.21022 0.21781 0.22772 0.23173 0.23862 0.25145 0.25828 0.26428 0.27213 0.28019 0.28708 0.29130 0.29758 0.31267 0.32239 0.32726 0.32949 0.33474 0.34044 0.35450 0.36106 0.36797 0.36864 0.37635 0.38058 0.38155 0.38302 0.38470 0.39221 0.39830 0.41267 0.41779 0.42322 0.42821 0.43460 0.45172 0.46016 0.47130 0.48211 0.49079 0.49629 0.51399 0.52481 0.54359 0.55023 0.56432 0.59630 0.60015 0.60990 0.61243 0.63242 0.63893 0.64045 0.64604 0.66070 0.68541 0.70730 0.70885 0.72124 0.73718 0.76180 0.77340 0.79012 0.79557 0.80305 0.81243 0.84092 0.85208 0.85821 0.86668 0.87541 0.88770 0.89892 0.91406 0.91842 0.92791 0.94326 0.95699 0.97403 0.97568 1.00912 1.01047 1.01992 1.04057 1.05928 1.06393 1.08024 1.08369 1.09776 1.11329 1.12025 1.13755 1.15000 1.17602 1.18582 1.19636 1.21642 1.23912 1.28763 1.30519 1.32800 1.35188 1.39488 1.45720 1.49774 1.62084 1.65489 1.71656 1.75374 1.78374 1.85397 22.28345 22.38335 22.48179 22.51400 22.52729 22.53649 22.55734 22.58432 22.60307 22.61741 22.62946 22.64242 22.66508 22.76188 31.47461 41.44375 41.47933 41.49842 41.52688 41.54915 41.57714 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 O O 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 -0.288987 -0.253682 -0.453546 -0.429987 -0.448282 -0.430468 0.009930 -0.151131 -0.202559 -0.095851 -0.065052 0.015028 -0.354685 -0.141240 0.387408 -0.171128 -0.410671 -0.324569 -0.215980 -0.224899 -0.234124 0.206059 0.272231 0.248616 0.215824 0.217675 0.206759 0.232198 0.365143 0.335742 0.368894 0.248061 0.348939 0.235301 0.280856 0.233135 0.234624 0.234416 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 O O O O O O N C C C C C C C C C C C C C C -0.288987 -0.253682 -0.088403 -0.094245 -0.079387 -0.081529 0.009930 0.054928 0.069672 0.152765 0.150772 0.232702 0.084273 0.106821 0.387408 -0.171128 -0.175370 -0.043713 0.017156 0.009725 0.000292 0.00000 -8.52017478e-01 -2.87230525e-01 -2.31727885e+00 1.79965464e+02 -1.66398392e+00 1.66217942e+02 -7.57539580e+00 -1.28837337e+00 1.64508576e+02 -14.5377 -2.7263 -0.0006 -0.0004 0.0002 3.4119 6.5467 26.1285 30.0208 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 5.7834 25.6810 29.7709 44.8853 63.7061 81.6939 91.6523 97.1864 123.2147 150.5716 175.2434 185.9099 217.3470 233.6210 249.9494 276.3334 288.5102 321.4810 330.8142 360.5187 376.4949 392.4507 398.7529 401.0528 405.7409 419.6286 425.6707 446.3030 467.5925 515.7952 533.2414 559.0199 584.0699 601.7549 613.7159 619.2641 659.2092 703.2568 764.8977 812.3060 840.2439 856.1670 908.2949 923.5766 928.0364 931.6683 961.9036 971.9416 982.3166 984.9648 991.7186 1003.6047 1006.6105 1023.4942 1027.0425 1039.6295 1051.7198 1075.0346 1082.3931 1086.4414 1099.0620 1117.5980 1175.6265 1179.3904 1181.8937 1188.9559 1194.5843 1197.5572 1220.2553 1244.5332 1256.0406 1268.6524 1281.6546 1288.7652 1306.9633 1326.2534 1332.1604 1336.2970 1339.5164 1348.5651 1364.1714 1375.6258 1380.5056 1387.4238 1406.7955 1443.6254 1459.7597 1481.7385 1596.6904 1611.0295 2205.3480 2907.5331 2919.1637 2944.1932 2976.3383 2990.5266 3006.3605 3067.6682 3099.0064 3120.5650 3133.7251 3145.1917 3156.4018 3169.6175 3524.5704 3544.3827 3552.5466 3552.8148 5.3700 6.1501 4.3511 7.2975 6.8241 4.6348 7.4907 6.7897 7.3004 4.1428 3.8087 4.6208 4.5243 4.2499 5.9593 4.5036 5.3348 4.5964 1.2422 3.6533 3.3289 1.5900 5.4477 2.8720 3.6773 2.7939 1.7859 1.1801 3.0649 4.8738 4.9281 3.6683 3.7110 3.7946 6.3240 5.6373 5.8782 1.7967 1.9081 4.5068 2.6977 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