Gaussian 09 GINC-KIMIK2024 CBGUSER 000107683 EM64L-G09RevD.01 1-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 266.18679999999983 0 1 AuxInfo=1/0/N:11,7,5,6,21,14,19,17,8,18,13,20,9,16,12,15,10,4,3,1,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.1/rA:38OOO1N2CCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s1;s2;s7;s4s10;s9s10;s9;s2;s4s15;s12s14;s15;s16;s3s18;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s13;s14;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28419.inp" -scrdir="/scratch/" chk=000107683.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000107683 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 15 15 16 17 18 18 19 19 20 21 8 9 10 15 20 12 16 6 7 22 23 8 24 25 11 26 27 28 29 13 14 12 13 30 31 32 17 33 17 34 16 18 19 35 20 36 21 37 21 38 1.4268 1.361 1.3742 1.386 1.226 1.4045 1.2977 1.5271 1.5284 1.0968 1.0969 1.522 1.0971 1.0973 1.5205 1.0962 1.0963 1.0978 1.096 1.3934 1.3941 1.3999 1.3959 1.0946 1.0947 1.0945 1.3987 1.0862 1.3965 1.0867 1.4882 1.3364 1.4812 1.0874 1.4769 1.0849 1.334 1.0847 1.4756 1.0841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 12 6 6 6 7 7 22 5 5 5 8 8 24 5 5 5 11 11 26 1 1 1 6 6 28 1 1 13 2 2 12 7 7 7 30 30 31 4 4 10 9 9 10 9 9 17 2 2 16 4 4 15 12 12 14 15 15 20 16 16 21 3 3 18 19 19 20 1 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 15 16 7 22 23 22 23 23 8 24 25 24 25 25 11 26 27 26 27 27 6 28 29 28 29 29 13 14 14 12 13 13 30 31 32 31 32 32 10 17 17 10 33 33 17 34 34 16 18 18 15 19 19 14 35 35 20 36 36 21 37 37 18 21 21 20 38 38 117.0746 117.0666 116.9118 111.3373 109.6438 109.546 109.6692 109.4277 107.1213 111.675 110.2751 110.2283 109.419 109.2251 105.8447 111.4942 109.8438 109.8956 109.2302 109.0545 107.2202 108.8586 111.4871 109.0222 107.8665 110.1088 109.4851 120.0183 120.005 119.9767 121.9606 117.1103 120.9292 111.0062 110.9869 110.2576 108.3183 108.0833 108.0829 121.9777 119.2359 118.7864 119.696 122.055 118.2278 120.1185 120.2932 119.5882 118.9762 120.2249 120.7989 123.1071 119.7532 117.1397 120.4931 120.2612 119.2456 121.7619 121.1258 117.1123 121.6089 117.7813 120.6098 121.2942 121.27 117.4357 121.2549 120.9851 117.76 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 15 15 10 10 16 16 12 12 7 7 7 22 22 22 23 23 23 6 6 6 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 1 1 14 14 1 1 13 13 2 2 13 13 2 2 12 12 4 4 10 10 9 9 34 34 2 2 18 18 2 2 16 16 4 4 15 15 15 15 36 36 16 16 37 37 3 3 18 18 1 1 1 1 1 2 2 2 2 4 4 4 4 5 5 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 8 8 8 9 9 10 10 15 15 12 12 16 16 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 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 6 28 29 13 14 12 13 16 18 10 17 15 19 8 24 25 8 24 25 8 24 25 11 26 27 11 26 27 11 26 27 1 28 29 1 28 29 1 28 29 30 31 32 30 31 32 30 31 32 10 33 10 33 17 34 17 34 4 17 4 17 9 33 9 33 14 35 14 35 12 35 12 35 4 19 4 19 20 36 20 36 21 37 21 37 3 21 3 21 20 38 20 38 19 38 19 38 -150.8426 -31.9691 89.0216 -29.9642 150.0002 -0.0648 179.9759 0.0456 -179.9833 -0.0039 179.9966 -0.0144 179.9832 -178.2768 59.8376 -56.6705 60.1812 -61.7044 -178.2125 -57.1044 -178.99 64.5019 178.6156 -60.1566 57.5742 -59.8572 61.3706 179.1014 57.3741 178.6019 -63.6674 179.367 58.25 -61.1716 -58.2554 -179.3723 61.2061 57.1827 -63.9343 176.6441 -60.337 60.1863 179.9181 178.0785 -61.3982 58.3337 61.1938 -178.2828 -58.551 179.951 -1.7534 -0.0134 178.2822 -179.9581 0.0152 0.0063 179.9796 0.0457 -179.9548 -179.9966 0.0029 179.9685 1.608 0.0088 -178.3517 179.9895 0.0093 -0.01 -179.9902 0.0055 179.9859 -179.968 0.0124 -0.0067 179.9956 -179.9776 0.0247 -179.9819 0.0138 -0.0113 179.9844 179.9847 -0.0169 -0.0175 179.9808 -179.897 -0.0093 0.1072 179.9949 -0.0028 179.991 179.9989 -0.0073 179.9043 -0.0897 0.0166 -179.9774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 10112 LenP2D= 32115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.50D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00327 0.00395 0.00415 0.00493 0.00498 0.01124 0.01339 0.01690 0.01738 0.01949 0.01974 0.02021 0.02036 0.02038 0.02099 0.02122 0.02133 0.02153 0.02163 0.02180 0.02197 0.02295 0.02301 0.02385 0.03567 0.03589 0.03709 0.04221 0.04844 0.04877 0.04896 0.05361 0.05559 0.05592 0.05637 0.08263 0.08341 0.08406 0.11193 0.12049 0.12201 0.12255 0.13691 0.14854 0.15555 0.16000 0.16000 0.16002 0.16003 0.16017 0.16057 0.16151 0.21056 0.21638 0.21922 0.22011 0.22393 0.22449 0.22623 0.23074 0.24128 0.24718 0.24845 0.24991 0.25005 0.25376 0.25793 0.29337 0.29634 0.29885 0.30499 0.30637 0.31172 0.33005 0.33585 0.33886 0.33996 0.34007 0.34039 0.34072 0.34109 0.34142 0.34192 0.34289 0.34297 0.34455 0.34872 0.35113 0.35213 0.35354 0.35421 0.35487 0.36238 0.37143 0.40698 0.42210 0.42503 0.45133 0.45936 0.46754 0.46868 0.47991 0.49193 0.54371 0.55207 0.60334 0.62717 0.87430 RFO step: Lambda=-1.73524516D-07. 1 2 3 0.00104520 0.00000272 0.00000000 0.00000098 0.00000061 0.00000061 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 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 2.80569 2.62239 2.65101 2.67987 2.42398 2.64078 2.54120 2.92270 2.92160 2.09772 2.09769 2.88813 2.09144 2.09155 2.91684 2.09520 2.09527 2.09608 2.09606 2.67840 2.70083 2.70606 2.65051 2.09064 2.09068 2.08839 2.69520 2.06374 2.63834 2.06556 2.78311 2.59382 2.74559 2.06685 2.77845 2.06630 2.59808 2.06840 2.80804 2.06973 2.07084 2.06913 2.04913 1.96374 1.91645 1.91597 1.90358 1.90360 1.85740 1.95484 1.91926 1.91865 1.90117 1.90098 1.86669 1.96894 1.90501 1.90485 1.91297 1.91268 1.85594 1.86794 1.90242 1.90302 1.94332 1.94325 1.90293 2.16652 2.00911 2.10755 2.09660 2.04567 2.14091 1.93860 1.93886 1.94341 1.87909 1.88060 1.88049 2.13588 2.09464 2.05267 2.06090 2.14583 2.07645 2.09368 2.06438 2.12512 2.06134 2.07433 2.14751 2.15428 2.08908 2.03982 2.11065 2.05188 2.12066 2.09686 2.12126 2.06507 2.11393 2.03099 2.13826 2.13084 2.11415 2.03820 2.13005 2.12629 2.02685 3.13908 -1.04042 1.03514 -0.00362 3.13798 0.00100 -3.14078 -0.00147 3.14012 -0.00059 3.14108 0.00006 -3.14114 3.14156 1.02501 -1.02573 1.01791 -1.09864 3.13380 -1.01829 -3.13484 1.09760 3.13865 -1.01350 1.00811 -1.01358 1.11745 3.13907 1.00829 3.13932 -1.12225 3.13640 1.05897 -1.06867 -1.01984 -3.09727 1.05828 1.01034 -1.06708 3.08846 -1.04593 1.04515 3.14122 3.11071 -1.08139 1.01468 1.08020 -3.11191 -1.01584 -3.14071 0.00073 0.00087 -3.14088 3.14123 -0.00063 -0.00035 3.14097 0.00006 3.14158 -3.14133 0.00019 3.14100 -0.00045 -0.00079 3.14095 -3.14130 0.00045 0.00036 -3.14106 -0.00028 3.14114 3.14159 -0.00017 0.00098 -3.14099 -3.14061 0.00060 3.14140 -0.00045 -0.00019 3.14114 3.14075 -0.00071 -0.00048 3.14125 -3.14142 -0.00033 0.00043 3.14152 -0.00003 -3.14142 3.14142 0.00002 3.14154 -0.00024 0.00044 -3.14134 -0.00013 0.00010 0.00007 0.00000 0.00006 -0.00003 0.00007 0.00001 0.00001 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00001 0.00007 -0.00004 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00005 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00004 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00004 0.00000 0.00004 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00004 -0.00002 0.00006 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00045 0.00005 0.00013 -0.00007 -0.00005 0.00009 0.00000 0.00003 0.00007 0.00005 0.00006 0.00008 0.00004 0.00001 0.00011 0.00007 0.00002 0.00008 0.00014 0.00012 -0.00004 0.00017 -0.00007 0.00005 0.00003 0.00003 -0.00010 0.00003 0.00009 -0.00001 0.00002 0.00003 -0.00006 0.00002 0.00008 0.00004 0.00008 0.00006 0.00013 0.00005 -0.00007 0.00009 0.00002 0.00008 -0.00005 0.00008 -0.00008 0.00004 -0.00007 -0.00024 -0.00013 0.00020 0.00005 0.00006 0.00008 -0.00004 -0.00007 0.00002 -0.00002 0.00016 -0.00004 0.00006 0.00042 -0.00010 -0.00006 -0.00003 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-0.00020 -0.00022 -0.00002 0.00004 0.00000 0.00006 0.00016 0.00014 0.00018 0.00016 -0.00018 0.00025 -0.00025 0.00019 0.00008 0.00002 0.00009 0.00003 0.00014 0.00019 -0.00029 -0.00024 -0.00021 0.00021 0.00009 0.00003 0.00008 -0.00013 0.00011 0.00000 -0.00001 0.00003 -0.00002 0.00007 -0.00002 -0.00004 -0.00009 0.00000 0.00001 0.00003 0.00000 -0.00001 -0.00003 0.00009 -0.00006 -0.00003 0.00002 -0.00004 0.00000 -0.00005 0.00000 -0.00002 -0.00013 -0.00001 -0.00003 0.00000 -0.00007 -0.00002 -0.00003 -0.00002 -0.00004 -0.00001 0.00032 -0.00005 0.00000 0.00006 0.00006 -0.00011 0.00005 -0.00005 -0.00001 0.00010 0.00007 -0.00010 0.00010 -0.00024 0.00008 -0.00001 0.00006 -0.00003 0.00005 -0.00006 -0.00002 0.00029 -0.00006 0.00030 -0.00025 -0.00006 -0.00019 -0.00013 0.00005 0.00008 -0.00007 -0.00003 0.00011 -0.00007 0.00002 -0.00002 0.00001 0.00002 0.00004 0.00008 -0.00001 -0.00007 -0.00011 -0.00012 0.00022 0.00000 -0.00015 0.00015 0.00010 -0.00008 -0.00002 -0.00005 -0.00005 0.00011 -0.00001 -0.00010 0.00011 -0.00008 -0.00001 0.00009 -0.00007 0.00009 -0.00002 -0.00001 -0.00010 0.00011 -0.00005 0.00000 0.00005 -0.00012 -0.00029 -0.00038 0.00074 0.00072 -0.00002 -0.00007 0.00009 -0.00002 0.00002 0.00008 0.00006 0.00013 -0.00071 -0.00095 -0.00102 -0.00086 -0.00110 -0.00117 -0.00082 -0.00106 -0.00113 -0.00056 -0.00045 -0.00046 -0.00041 -0.00030 -0.00031 -0.00042 -0.00031 -0.00032 -0.00177 -0.00173 -0.00127 -0.00155 -0.00151 -0.00105 -0.00154 -0.00150 -0.00103 0.00019 0.00017 0.00022 0.00007 0.00006 0.00011 0.00010 0.00009 0.00014 0.00002 -0.00015 0.00004 -0.00013 -0.00002 0.00004 -0.00003 0.00002 -0.00004 -0.00010 0.00002 -0.00004 0.00005 0.00022 0.00000 0.00016 -0.00001 -0.00005 0.00005 0.00001 -0.00001 0.00003 -0.00007 -0.00003 -0.00011 -0.00019 0.00000 -0.00007 0.00018 0.00010 0.00006 -0.00002 -0.00005 -0.00010 0.00002 -0.00003 -0.00005 -0.00001 0.00004 0.00007 0.00002 -0.00003 0.00008 0.00002 0.00000 0.00006 -0.00003 0.00003 -0.00066 0.00026 0.00022 -0.00004 0.00004 -0.00004 0.00011 0.00003 0.00006 0.00008 0.00004 0.00015 0.00002 -0.00003 0.00002 0.00006 0.00003 0.00011 0.00013 0.00010 -0.00007 0.00025 -0.00014 0.00002 0.00005 0.00000 -0.00010 -0.00002 0.00009 -0.00004 -0.00010 0.00001 -0.00009 0.00002 0.00001 0.00002 0.00005 0.00004 0.00009 0.00003 0.00025 0.00004 0.00002 0.00013 0.00001 -0.00003 -0.00003 -0.00002 -0.00008 -0.00014 -0.00007 0.00009 0.00015 -0.00018 0.00016 -0.00005 -0.00001 -0.00001 0.00004 0.00010 -0.00006 0.00035 0.00036 0.00020 -0.00032 -0.00009 -0.00047 -0.00017 -0.00010 0.00027 -0.00015 0.00000 0.00015 -0.00004 -0.00014 0.00004 0.00000 0.00006 0.00009 0.00003 0.00000 -0.00003 -0.00028 -0.00024 0.00052 -0.00011 -0.00006 0.00017 0.00007 -0.00009 0.00002 0.00000 -0.00004 0.00004 0.00000 -0.00009 0.00009 -0.00003 0.00008 -0.00005 0.00001 -0.00002 0.00001 0.00003 -0.00004 0.00001 -0.00006 -0.00001 0.00007 0.00081 0.00084 0.00060 0.00164 0.00163 -0.00001 0.00001 0.00025 0.00015 0.00020 0.00014 0.00006 0.00016 -0.00148 -0.00154 -0.00175 -0.00154 -0.00159 -0.00180 -0.00143 -0.00149 -0.00170 0.00013 0.00013 0.00004 0.00020 0.00020 0.00012 0.00008 0.00009 0.00000 -0.00227 -0.00274 -0.00186 -0.00234 -0.00281 -0.00193 -0.00216 -0.00264 -0.00176 0.00012 0.00000 0.00005 0.00014 0.00002 0.00007 0.00014 0.00003 0.00007 -0.00009 -0.00019 -0.00008 -0.00018 -0.00001 -0.00006 -0.00002 -0.00007 -0.00023 -0.00017 -0.00025 -0.00019 0.00017 0.00026 0.00019 0.00028 0.00014 0.00010 0.00008 0.00004 0.00002 0.00007 0.00007 0.00012 -0.00029 -0.00038 -0.00019 -0.00029 0.00016 0.00014 0.00006 0.00004 0.00011 0.00005 0.00020 0.00014 -0.00023 0.00024 -0.00021 0.00026 0.00010 -0.00001 0.00017 0.00005 0.00014 0.00025 -0.00033 -0.00021 2.80503 2.62265 2.65123 2.67982 2.42402 2.64074 2.54131 2.92273 2.92166 2.09781 2.09772 2.88828 2.09145 2.09151 2.91685 2.09527 2.09530 2.09619 2.09619 2.67851 2.70076 2.70632 2.65038 2.09066 2.09073 2.08839 2.69511 2.06372 2.63843 2.06552 2.78301 2.59383 2.74551 2.06687 2.77846 2.06632 2.59813 2.06844 2.80813 2.06977 2.07109 2.06917 2.04915 1.96387 1.91646 1.91595 1.90354 1.90358 1.85732 1.95470 1.91919 1.91875 1.90132 1.90079 1.86684 1.96889 1.90500 1.90484 1.91301 1.91278 1.85587 1.86830 1.90278 1.90322 1.94300 1.94316 1.90246 2.16635 2.00902 2.10782 2.09646 2.04566 2.14106 1.93856 1.93872 1.94345 1.87909 1.88066 1.88058 2.13591 2.09464 2.05264 2.06063 2.14559 2.07697 2.09357 2.06433 2.12529 2.06141 2.07424 2.14754 2.15428 2.08904 2.03986 2.11065 2.05178 2.12075 2.09683 2.12134 2.06502 2.11395 2.03097 2.13827 2.13087 2.11411 2.03821 2.12999 2.12628 2.02692 3.13989 -1.03958 1.03574 -0.00198 3.13961 0.00099 -3.14077 -0.00122 3.14028 -0.00039 3.14121 0.00012 -3.14098 3.14008 1.02347 -1.02748 1.01637 -1.10023 3.13200 -1.01972 -3.13633 1.09591 3.13878 -1.01337 1.00816 -1.01338 1.11765 3.13918 1.00838 3.13941 -1.12225 3.13413 1.05623 -1.07053 -1.02218 -3.10008 1.05635 1.00818 -1.06972 3.08670 -1.04581 1.04516 3.14127 3.11086 -1.08136 1.01475 1.08034 -3.11188 -1.01577 -3.14081 0.00054 0.00078 -3.14105 3.14122 -0.00069 -0.00037 3.14090 -0.00017 3.14141 -3.14158 0.00000 3.14117 -0.00019 -0.00060 3.14123 -3.14116 0.00055 0.00044 -3.14103 -0.00026 3.14120 -3.14152 -0.00006 0.00069 -3.14138 -3.14081 0.00031 3.14156 -0.00031 -0.00013 3.14118 3.14086 -0.00066 -0.00028 3.14139 3.14154 -0.00009 0.00022 -3.14141 0.00007 -3.14144 3.14158 0.00007 -3.14151 0.00001 0.00012 -3.14155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000019 0.007337 0.001046 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.595984e-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 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 15 15 16 17 18 18 19 19 20 21 8 9 10 15 20 12 16 6 7 22 23 8 24 25 11 26 27 28 29 13 14 12 13 30 31 32 17 33 17 34 16 18 19 35 20 36 21 37 21 38 1.4847 1.3877 1.4029 1.4181 1.2827 1.3974 1.3447 1.5466 1.546 1.1101 1.11 1.5283 1.1067 1.1068 1.5435 1.1087 1.1088 1.1092 1.1092 1.4174 1.4292 1.432 1.4026 1.1063 1.1063 1.1051 1.4262 1.0921 1.3961 1.093 1.4728 1.3726 1.4529 1.0937 1.4703 1.0934 1.3748 1.0945 1.4859 1.0953 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 10 12 6 6 6 7 7 22 5 5 5 8 8 24 5 5 5 11 11 26 1 1 1 6 6 28 1 1 13 2 2 12 7 7 7 30 30 31 4 4 10 9 9 10 9 9 17 2 2 16 4 4 15 12 12 14 15 15 20 16 16 21 3 3 18 19 19 20 1 2 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 15 16 7 22 23 22 23 23 8 24 25 24 25 25 11 26 27 26 27 27 6 28 29 28 29 29 13 14 14 12 13 13 30 31 32 31 32 32 10 17 17 10 33 33 17 34 34 16 18 18 15 19 19 14 35 35 20 36 36 21 37 37 18 21 21 20 38 38 118.6505 118.5526 117.4065 112.5139 109.8045 109.7772 109.0668 109.068 106.421 112.0043 109.9655 109.9308 108.9289 108.918 106.9533 112.8119 109.1492 109.1397 109.6053 109.5886 106.3373 107.0253 109.0007 109.035 111.3439 111.3401 109.0299 124.1324 115.1137 120.7539 120.1266 117.2081 122.6653 111.0739 111.0886 111.3492 107.6639 107.7507 107.7442 122.3767 120.0138 117.6096 118.081 122.9469 118.9721 119.9589 118.2805 121.7605 118.1063 118.8503 123.0434 123.4313 119.6956 116.8731 120.9313 117.5638 121.5049 120.1411 121.5393 118.3197 121.1195 116.3674 122.513 122.0881 121.1318 116.7801 122.0428 121.8272 116.1299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 9 8 8 15 15 10 10 16 16 12 12 7 7 7 22 22 22 23 23 23 6 6 6 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 1 1 14 14 1 1 13 13 2 2 13 13 2 2 12 12 4 4 10 10 9 9 34 34 2 2 18 18 2 2 16 16 4 4 15 15 15 15 36 36 16 16 37 37 3 3 18 1 1 1 1 1 2 2 2 2 4 4 4 4 5 5 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 8 8 8 9 9 10 10 15 15 12 12 16 16 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 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 6 28 29 13 14 12 13 16 18 10 17 15 19 8 24 25 8 24 25 8 24 25 11 26 27 11 26 27 11 26 27 1 28 29 1 28 29 1 28 29 30 31 32 30 31 32 30 31 32 10 33 10 33 17 34 17 34 4 17 4 17 9 33 9 33 14 35 14 35 12 35 12 35 4 19 4 19 20 36 20 36 21 37 21 37 3 21 3 21 20 38 20 38 19 38 19 179.8563 -59.6114 59.3094 -0.2075 179.7932 0.0573 -179.9536 -0.0844 179.9158 -0.0341 179.9704 0.0036 -179.9739 179.9981 58.7287 -58.7703 58.3221 -62.9474 179.5537 -58.3436 -179.6131 62.888 179.8317 -58.0693 57.7607 -58.0738 64.0252 179.8552 57.771 179.87 -64.2999 179.7023 60.6745 -61.2303 -58.4325 -177.4604 60.6348 57.8884 -61.1394 176.9558 -59.9272 59.8829 179.9787 178.2308 -61.959 58.1367 61.8907 -178.2991 -58.2034 -179.9497 0.0416 0.0496 -179.959 179.9794 -0.0361 -0.0199 179.9645 0.0036 179.9992 -179.9849 0.0107 179.9659 -0.0258 -0.0453 179.963 -179.9835 0.0261 0.0208 -179.9696 -0.0162 179.9739 -180.0001 -0.01 0.0563 -179.9656 -179.9439 0.0342 179.9891 -0.026 -0.0108 179.9741 179.9516 -0.0404 -0.0273 179.9806 180.0098 -0.0188 0.0244 -180.0042 -0.0017 -179.9904 179.9899 0.0012 -180.003 -0.0137 0.0254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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0.92763 0.87259 0.79429 -0.06770 0.15720 0.19723 1.17437 0.81399 0.75633 0.55806 0.92166 0.93425 0.76780 0.01323 0.16726 0.21380 1.17427 0.81399 0.74468 0.59120 0.90793 0.94127 0.81624 0.13487 0.17916 0.23806 1.17440 0.81396 0.76023 0.52570 0.89437 0.95858 0.76679 0.03777 0.10426 0.21756 1.17450 0.81392 0.79210 0.31071 0.90105 0.88340 0.74498 0.03496 0.03830 0.15318 1.17441 0.81395 0.76208 0.53817 0.95586 0.90853 0.75746 0.16825 0.02374 0.21284 0.51823 0.28664 0.51823 0.29178 0.51620 0.26327 0.51573 0.27049 0.51885 0.27692 0.51907 0.27727 0.51845 0.26632 0.52130 0.26223 0.51536 0.27232 0.51539 0.27193 0.51570 0.26230 0.51348 0.19753 0.51377 0.22003 0.51382 0.21311 0.51028 0.20514 0.51507 0.21658 0.51477 0.21681 6.1518 2.0170 0.5896 6.5008 -131.8160 -130.8443 -123.9483 -22.0059 -2.6710 2.0247 -2.9465 -1.9748 4.9212 -22.0059 -2.6710 2.0247 94.4494 63.7882 -7.5232 33.4175 114.7458 22.8123 -25.2218 -0.5149 3.6823 9.2465 -13411.3491 -1800.4699 -298.9844 -665.2300 -203.4107 6.0338 25.4585 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5.786692 8.216409 4.298610 2.418200 0.000000 6.348165 9.849089 14.205480 11.643973 2.573546 3.952316 1.543525 5.122880 7.571935 9.295673 0.000000 4.226959 2.456650 6.328804 1.397440 7.714014 6.548494 9.082166 5.171357 2.843009 1.431986 10.284468 0.000000 2.478279 2.394694 7.207154 3.768545 5.364399 4.395451 6.813927 2.897768 1.417350 1.402592 7.908713 2.487155 0.000000 2.377376 4.211118 8.682596 3.725419 6.196295 4.786039 7.348716 3.750711 1.429218 2.808425 8.724449 2.455693 2.474518 0.000000 6.125194 1.418125 3.638793 2.481855 8.828181 8.043124 10.343388 6.519077 4.843139 2.425042 11.266783 2.799409 3.691124 5.057916 0.000000 6.387270 2.479511 4.196674 1.344746 9.537953 8.558304 10.999561 7.080426 5.011178 2.783274 12.058802 2.343325 4.185866 4.799012 1.472759 0.000000 3.668121 3.736319 7.738370 2.445591 7.434015 6.090133 8.661681 4.915176 2.446388 2.444950 9.991806 1.426240 2.851202 1.396148 4.224840 3.653921 0.000000 7.273665 2.402821 2.410570 3.733582 9.630922 9.008647 11.170826 7.482392 6.061223 3.673463 11.963271 4.171996 4.797514 6.395699 1.372591 2.501512 5.597363 0.000000 7.822029 3.783277 3.661816 2.419723 10.984194 10.010662 12.450620 8.533083 6.440017 4.235190 13.496913 3.687187 5.637663 6.115980 2.492866 1.452906 4.865188 2.881605 0.000000 8.581312 3.759132 1.282715 4.258732 11.085371 10.418565 12.622161 8.890265 7.307375 4.889242 13.431485 5.070361 6.127526 7.453655 2.464238 2.914161 6.471343 1.470291 2.503204 0.000000 8.757755 4.250259 2.413357 3.675118 11.652691 10.813122 13.160301 9.299987 7.404159 5.054178 14.099238 4.806216 6.421359 7.261908 2.832472 2.462900 6.090591 2.517654 1.374845 1.485950 0.000000 4.140835 7.250490 11.649706 9.091750 1.110068 2.188079 2.178021 2.787679 5.185348 6.721778 2.798548 7.762560 5.362726 6.446532 8.659687 9.456567 7.607968 9.380504 10.885352 10.839682 11.481018 0.000000 4.137300 7.255615 11.658071 9.090964 1.110047 2.187712 2.178022 2.787415 5.183057 6.723717 2.796170 7.761436 5.364782 6.441227 8.664491 9.458380 7.603655 9.387786 10.887277 10.846431 11.485137 1.777959 0.000000 2.635770 7.088285 11.838742 8.145077 2.187664 1.106741 2.812888 2.158257 3.958220 6.124911 4.252646 6.757922 4.781436 4.834596 8.428416 8.845158 6.170829 9.446922 10.285451 10.827183 11.146259 2.545101 3.104337 0.000000 2.631071 7.093469 11.846737 8.144570 2.187262 1.106799 2.812700 2.158159 3.955803 6.127214 4.250552 6.757041 4.783914 4.828354 8.433328 8.847275 6.166199 9.453978 10.287659 10.833804 11.150531 3.104339 2.543798 1.778832 0.000000 5.102547 9.257574 13.877617 10.627935 2.178101 2.795568 1.108734 4.215977 6.432032 8.463332 2.181791 9.239855 7.073497 7.384431 10.651971 11.230607 8.723551 11.533570 12.679407 12.968278 13.442340 2.529595 3.091786 2.580695 3.134063 0.000000 5.097191 9.260748 13.884363 10.625401 2.178005 2.792989 1.108770 4.214244 6.428002 8.463464 2.181603 9.236979 7.073651 7.377090 10.654971 11.230723 8.717285 11.539003 12.679671 12.973346 13.444840 3.091738 2.531355 3.129924 2.577661 1.774898 0.000000 2.122976 4.864322 9.483629 6.505364 2.824925 2.190918 4.261643 1.109198 2.756246 4.186342 5.289579 5.183611 2.844336 4.083418 6.250917 6.921009 5.107502 7.129037 8.356786 8.550939 9.042909 3.161600 2.606133 3.094072 2.523389 4.790218 4.442866 0.000000 2.123408 4.856244 9.474122 6.502257 2.829307 2.190861 4.264531 1.109187 2.754676 4.180578 5.295686 5.180742 2.837909 4.084744 6.243341 6.915823 5.107594 7.119865 8.351625 8.542319 9.036173 2.611374 3.168385 2.520163 3.093829 4.444067 4.791097 1.806357 0.000000 6.578788 9.773552 14.003829 11.693105 2.842109 4.278615 2.198736 5.284725 7.729291 9.309605 1.106319 10.359520 7.949958 8.935599 11.181199 12.037128 10.155500 11.811025 13.459366 13.277374 14.002979 3.164476 2.611237 4.818553 4.473862 3.108629 2.547735 5.217158 5.525103 0.000000 6.583011 9.770124 13.996529 11.695257 2.841997 4.280392 2.198937 5.285992 7.732620 9.309227 1.106339 10.361964 7.949583 8.941774 11.177921 12.036735 10.160926 11.805176 13.458820 13.271895 14.000170 2.613652 3.160313 4.479297 4.818293 2.548644 3.108666 5.517576 5.224810 1.786255 0.000000 7.189750 10.901083 15.298308 12.605012 3.535885 4.767395 2.201311 6.060421 8.468830 10.296325 1.105129 11.231327 8.900273 9.549270 12.319183 13.070875 10.856011 13.043349 14.515020 14.509920 15.150451 3.813539 3.812011 4.937370 4.935790 2.527416 2.527597 6.275040 6.280006 1.786267 1.786209 0.000000 2.799594 2.589538 7.256212 4.632998 4.824207 4.139487 6.343102 2.620360 2.210244 2.154952 7.283129 3.461748 1.092084 3.481221 4.003984 4.810988 3.942793 4.875241 6.230417 6.302628 6.830509 4.712711 4.718498 4.657460 4.663208 6.696700 6.699976 2.379988 2.369535 7.256095 7.252679 8.323324 0.000000 2.553035 5.303245 9.745564 4.622102 6.266578 4.758035 7.237331 4.036386 2.172032 3.900846 8.695724 3.456774 3.448749 1.093047 6.132829 5.783603 2.179569 7.478663 7.039941 8.505405 8.239814 6.622529 6.614598 4.661952 4.651784 7.177757 7.167231 4.502865 4.506667 8.982126 8.990786 9.426548 4.370387 0.000000 4.553518 4.611993 8.171163 2.642324 8.367500 6.962912 9.522684 5.889323 3.449958 3.427841 10.901469 2.161959 3.944576 2.177478 4.852319 3.978755 1.093728 6.206255 4.955192 6.888660 6.278979 8.579670 8.573803 6.965966 6.959535 9.529947 9.521896 6.118366 6.119747 11.096112 11.103145 11.723780 5.035846 2.543048 0.000000 7.382209 2.647065 2.673301 4.634676 9.327103 8.873495 10.872981 7.371370 6.293421 4.043024 11.542128 4.836056 4.928503 6.848298 2.156327 3.498991 6.232151 1.093439 3.974811 2.209682 3.508267 9.012282 9.021918 9.370459 9.379410 11.288335 11.295933 6.951126 6.940429 11.339678 11.331465 12.637796 4.759743 7.941339 6.958272 0.000000 8.229556 4.646070 4.576987 2.611936 11.593440 10.518667 13.017840 9.087833 6.843499 4.847594 14.139629 4.003689 6.231498 6.295913 3.471148 2.172909 4.947810 3.974758 1.094548 3.512053 2.169310 11.545433 11.545612 10.733355 10.733836 13.198763 13.197237 8.972519 8.968738 14.140874 14.142082 15.128830 6.946732 7.111936 4.793286 5.068170 0.000000 9.822151 5.344351 2.633981 4.579018 12.747937 11.901177 14.255031 10.390447 8.459414 6.132003 15.192803 5.798065 7.507192 8.246906 3.926277 3.469299 7.022477 3.491730 2.162866 2.200263 1.095256 12.572061 12.576095 12.223371 12.227557 14.532294 14.534754 10.132539 10.125945 15.090743 15.087963 16.245105 7.925708 9.192607 7.104112 4.390193 2.540761 0.000000 0.7556005 0.0960312 0.0854339 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= 227 227 227 227 227 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 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= 9954 LenP2D= 31520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.06D-04 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= 227 227 227 227 227 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -936.765264721708 -936.786411024135 -0.021146302427 -936.501981362190 0.284429661945 -936.904616290798 -0.402634928608 -937.054575152337 -0.149958861539 -937.147706088352 -0.093130936016 -937.162376711208 -0.014670622855 -937.167498336014 -0.005121624807 -937.168062568267 -0.000564232253 -937.168210403460 -0.000147835192 -937.168218257237 -0.000007853777 -937.168220246082 -0.000001988845 -937.168264585224 -0.000044339142 -937.168264187928 0.000000397296 -937.168264692290 -0.000000504362 -937.168264898817 -0.000000206528 -937.168264961161 -0.000000062344 -937.168264962112 -0.000000000951 -937.168264962246 -0.000000000134 -937.168264962240 0.000000000007 -937.168264962 20 9.340255797895e+02 -5.184230914387e+03 1.812857697985e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.42030968e+00 7.93557518e-01 2.31970661e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010475820 0.030023951 0.002684240 0.001259383 -0.012271941 -0.003978255 -0.044282350 -0.059064576 -0.008432246 0.019687687 0.031769609 0.005584557 0.000680823 0.006990677 -0.000203187 -0.002093998 0.004281660 -0.003977852 -0.001491305 -0.003924875 -0.000433431 0.019882375 -0.017553818 0.000638804 -0.005889350 -0.009825323 -0.003500615 0.026161215 -0.000465123 -0.004555520 0.005792457 -0.001177143 0.001367997 -0.021237858 0.010524635 0.007193015 -0.013216933 -0.016316802 -0.002545996 -0.003582553 0.023272252 0.004631503 -0.009487115 0.026265622 0.009108726 -0.031682231 -0.028206704 -0.002010765 0.013382775 0.010761433 -0.000749085 -0.017552729 -0.022831805 -0.003265224 0.033329520 0.023329203 0.000317726 0.037926209 0.041532025 0.004748439 -0.013395763 -0.020033323 -0.003248903 0.000029171 -0.005505924 -0.005970352 -0.003229791 -0.005172395 0.005662964 0.003016534 0.002523029 -0.005510438 -0.000855572 0.002891753 0.005949261 0.002650136 0.005261211 -0.005165468 -0.000469879 0.005900282 0.005256710 -0.006946354 -0.003139808 0.003523458 -0.000796420 -0.007390795 -0.006017192 -0.002668107 -0.004531682 0.005104769 0.000309199 -0.005205313 -0.005181398 0.007313304 -0.001553874 0.002094807 0.001235732 -0.003975407 -0.001190671 0.004878662 0.002131188 -0.000121737 -0.005271062 0.001404436 0.001682358 0.001155866 -0.006237722 -0.001998824 0.002764993 0.008441103 0.001864024 -0.007782488 -0.002919716 0.000643803 0.059064576 0.013783054 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -937.192213676452 -937.192236760056 -0.000023083604 -937.192236204701 0.000000555355 -937.192236746247 -0.000000541546 -937.192236924821 -0.000000178574 -937.192236983365 -0.000000058544 -937.192236985109 -0.000000001744 -937.192236985364 -0.000000000256 -937.192236985400 -0.000000000035 -937.192236985 9 9.326657539747e+02 -5.128790321649e+03 1.785999519502e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274097. IVT= 200162 IEndB= 200162 NGot= 939524096 MDV= 492602940 LenX= 492602940 LenY= 492542963 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.850687 -18.821160 -18.736136 -14.035824 -10.006753 -10.001547 -9.998429 -9.978180 -9.976968 -9.975308 -9.966828 -9.937438 -9.936315 -9.930973 -9.929685 -9.922361 -9.914875 -9.913625 -9.909686 -9.903807 -9.891130 -1.035057 -0.998287 -0.924142 -0.890317 -0.813844 -0.773699 -0.747386 -0.728385 -0.710571 -0.696012 -0.685317 -0.641750 -0.622034 -0.611695 -0.588667 -0.565182 -0.551655 -0.539568 -0.527559 -0.517785 -0.483980 -0.478586 -0.461861 -0.459894 -0.439114 -0.433218 -0.420261 -0.419551 -0.412343 -0.403986 -0.391395 -0.386701 -0.378599 -0.375831 -0.368650 -0.361868 -0.356296 -0.344551 -0.341762 -0.341624 -0.338409 -0.331149 -0.316249 -0.310920 -0.304840 -0.304759 -0.296351 -0.292511 -0.263444 -0.254545 -0.236586 -0.230628 -0.200484 -0.191236 -0.137843 -0.066286 -0.054916 -0.043970 -0.003170 0.025359 0.032467 0.064017 0.069077 0.076905 0.079387 0.093614 0.106589 0.112064 0.117283 0.122208 0.127524 0.133205 0.136246 0.139520 0.145946 0.147206 0.154663 0.159018 0.161920 0.165054 0.169572 0.169778 0.179184 0.182432 0.184152 0.188196 0.204041 0.208514 0.213748 0.224289 0.224804 0.233474 0.236282 0.252600 0.253942 0.264166 0.269541 0.276158 0.277188 0.284045 0.287567 0.290434 0.292229 0.300980 0.301736 0.306554 0.316585 0.321096 0.323878 0.325662 0.328086 0.336109 0.344753 0.354097 0.354903 0.361779 0.364904 0.367350 0.373512 0.381780 0.390986 0.394014 0.400713 0.402596 0.411002 0.414002 0.419347 0.419586 0.428114 0.438005 0.444031 0.450686 0.458839 0.470289 0.471979 0.495941 0.496952 0.506523 0.507017 0.512366 0.549093 0.554941 0.578107 0.581777 0.592848 0.599338 0.605475 0.609081 0.628166 0.668863 0.681203 0.681859 0.696219 0.749748 0.756422 0.756798 0.784229 0.803560 0.817158 0.825198 0.848835 0.857864 0.867208 0.890913 0.896316 0.906258 0.929049 0.941283 0.953444 0.957530 0.971411 0.976780 0.986566 0.988986 0.992830 1.004841 1.028793 1.039747 1.051876 1.062659 1.072123 1.120098 1.120396 1.123999 1.126577 1.130529 1.149470 1.157656 1.180755 1.188217 1.193048 1.250904 1.290874 1.300695 1.329499 1.422448 1.443789 1.462438 1.489199 1.700115 1.740677 1.810448 22.234116 22.311283 22.467660 22.497157 22.518150 22.541920 22.545570 22.555587 22.589485 22.602891 22.624827 22.647397 22.657376 22.671867 22.689236 22.737012 22.753318 31.540308 41.506930 41.547525 41.572116 29.115023 29.115663 29.117644 22.045496 15.954192 15.956759 15.955027 15.956905 15.953743 15.958592 15.953425 15.952655 15.954283 15.954357 15.953952 15.954415 15.952737 15.956874 15.958529 15.958890 15.957651 2.524093 2.538226 2.592072 1.979783 1.608086 1.635131 1.430098 1.692268 1.592621 1.714969 1.676184 1.675773 1.765755 1.804737 1.494615 1.505464 1.468352 1.425925 1.452003 1.678657 1.689761 1.387109 1.695077 0.972949 1.470982 1.311522 1.264938 1.005667 1.457959 1.290887 1.377085 1.229785 1.128117 1.550238 1.641425 1.213240 1.461728 1.712670 1.386890 1.709059 1.600042 1.965653 1.225062 1.960470 1.326812 1.366923 1.427980 1.028646 1.177154 1.636369 1.948860 1.615988 1.812564 2.391640 1.926486 1.564207 1.690377 1.558982 1.991105 2.290754 2.279644 1.070086 1.229703 1.930598 1.162983 1.349286 2.104140 1.198705 1.245465 1.191263 1.299861 1.584044 1.414808 1.539875 1.467104 1.324812 1.855664 1.598245 1.190395 1.565133 0.963127 1.339419 1.504674 1.203097 1.733772 1.810829 1.265014 1.396227 1.511897 1.533687 1.462087 1.320605 2.171190 1.208838 1.837900 1.217436 1.358655 1.183484 1.801153 1.597003 1.123535 1.456295 2.040519 1.585286 1.315260 1.591589 1.837002 1.396775 1.865106 1.356624 1.681695 1.702619 1.944213 1.394699 2.204659 1.422704 1.690390 2.406551 1.499670 1.992854 1.917049 1.389921 2.447798 2.592115 2.322158 1.972365 1.333812 2.076425 2.251832 1.395142 2.285911 2.441734 1.360055 2.401830 2.510998 2.406662 2.303840 2.063473 1.328253 2.393592 1.479963 1.912118 2.359808 2.546307 2.507635 2.153158 2.801687 2.591931 2.929968 2.437247 2.242332 2.298267 1.872649 2.394725 2.150315 2.649509 2.369131 2.711361 2.741780 2.711228 2.809886 2.678879 2.646446 2.912523 2.699445 2.557160 2.867345 2.919698 2.841779 2.967376 3.013805 3.038404 2.834486 2.862332 2.398203 2.916169 2.813683 2.810887 3.015007 2.579204 2.574988 2.629350 2.828379 2.552138 2.738212 2.782182 2.751190 2.761692 2.616435 2.589555 2.792997 2.829763 2.713033 2.725560 2.946024 2.845989 2.955816 3.610748 3.623613 5.203655 5.358381 5.419310 57.410957 57.414789 57.411758 57.406208 57.408863 57.406036 57.403328 57.402857 57.393211 57.400909 57.400785 57.382939 57.373075 57.403581 57.400434 57.383548 57.385414 80.065789 105.842717 105.840891 105.842411 9.326657539747D+02 PT2951.500S Tue Aug 1 06:22:36 2017 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 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.227093 -0.229768 -0.203436 0.043503 -0.345156 -0.404987 -0.362958 -0.329819 0.387280 0.303432 -0.697598 0.018833 -0.541626 -0.384488 0.357197 -0.060553 -0.320761 -0.541660 -0.253608 0.152909 -0.315298 0.195129 0.189987 0.220534 0.213780 0.204227 0.203668 0.215233 0.216471 0.212323 0.212685 0.222001 0.288995 0.266199 0.273073 0.284587 0.268345 0.268416 0.00000 -10.00155 -9.99843 -9.97818 -9.97697 -9.97531 -9.96683 -9.93744 -9.93631 -9.93097 -9.92968 -9.92236 -9.91488 -9.91362 -9.90969 -9.90381 -9.89113 -1.03506 -0.99829 -0.92414 -0.89032 -0.81384 -0.77370 -0.74739 -0.72838 -0.71057 -0.69601 -0.68532 -0.64175 -0.62203 -0.61169 -0.58867 -0.56518 -0.55166 -0.53957 -0.52756 -0.51779 -0.48398 -0.47859 -0.46186 -0.45989 -0.43911 -0.43322 -0.42026 -0.41955 -0.41234 -0.40399 -0.39139 -0.38670 -0.37860 -0.37583 -0.36865 -0.36187 -0.35630 -0.34455 -0.34176 -0.34162 -0.33841 -0.33115 -0.31625 -0.31092 -0.30484 -0.30476 -0.29635 -0.29251 -0.26344 -0.25454 -0.23659 -0.23063 -0.20048 -0.19124 -0.13784 -0.06629 -0.05492 -0.04397 -0.00317 0.02536 0.03247 0.06402 0.06908 0.07690 0.07939 0.09361 0.10659 0.11206 0.11728 0.12221 0.12752 0.13321 0.13625 0.13952 0.14595 0.14721 0.15466 0.15902 0.16192 0.16505 0.16957 0.16978 0.17918 0.18243 0.18415 0.18820 0.20404 0.20851 0.21375 0.22429 0.22480 0.23347 0.23628 0.25260 0.25394 0.26417 0.26954 0.27616 0.27719 0.28404 0.28757 0.29043 0.29223 0.30098 0.30174 0.30655 0.31659 0.32110 0.32388 0.32566 0.32809 0.33611 0.34475 0.35410 0.35490 0.36178 0.36490 0.36735 0.37351 0.38178 0.39099 0.39401 0.40071 0.40260 0.41100 0.41400 0.41935 0.41959 0.42811 0.43800 0.44403 0.45069 0.45884 0.47029 0.47198 0.49594 0.49695 0.50652 0.50702 0.51237 0.54909 0.55494 0.57811 0.58178 0.59285 0.59934 0.60548 0.60908 0.62817 0.66886 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 1.13234 0.85932 0.94695 0.90711 1.02198 1.11735 1.28752 0.22178 0.29704 0.45415 1.13232 0.85932 0.94770 0.91056 1.01830 1.16433 1.25396 0.19213 0.33221 0.45166 1.13257 0.85913 0.97757 0.86972 1.23247 1.15719 0.96123 0.37337 0.31666 0.36452 1.15983 0.83015 0.89295 0.78787 0.95703 1.13010 0.80847 -0.05828 0.20562 0.27375 1.17431 0.81427 0.72413 0.61412 0.86552 0.86812 0.91862 0.06695 0.11712 0.17852 1.17427 0.81418 0.72383 0.62755 0.84370 0.89036 0.93646 0.04703 0.12790 0.21161 1.17431 0.81429 0.72469 0.60874 0.85065 0.87923 0.92064 0.07231 0.10966 0.19625 1.17444 0.81410 0.74707 0.63747 0.88084 0.73035 0.96585 0.08529 0.07172 0.20513 1.17448 0.81399 0.78064 0.30689 0.77454 0.96099 0.78813 -0.03072 -0.13370 0.19191 1.17442 0.81376 0.77561 0.31801 0.90347 0.81996 0.81516 -0.11793 0.00112 0.19063 1.17426 0.81436 0.72455 0.68656 0.90627 0.87697 0.91782 0.20578 0.15716 0.22760 1.17427 0.81402 0.75860 0.37669 0.86670 0.91410 0.83798 -0.01286 0.02286 0.23519 1.17421 0.81408 0.73877 0.57957 0.89987 0.93864 0.83324 0.07322 0.17243 0.27764 1.17433 0.81411 0.74896 0.55787 0.93126 0.91285 0.78806 0.08739 0.11707 0.24387 1.17446 0.81384 0.77929 0.29348 0.74117 0.96403 0.82616 -0.02587 -0.11572 0.21112 1.17436 0.81397 0.76843 0.40164 0.93336 0.87020 0.78462 -0.08094 0.11663 0.21512 1.17440 0.81401 0.75670 0.56363 0.92526 0.94229 0.73981 0.00437 0.16169 0.22382 1.17431 0.81403 0.74589 0.58918 0.90436 0.94013 0.79582 0.12995 0.16895 0.24479 1.17441 0.81400 0.75786 0.54882 0.89899 0.96355 0.74640 0.03571 0.10803 0.22960 1.17456 0.81398 0.78863 0.33596 0.89602 0.88216 0.71881 0.01741 0.01393 0.18790 1.17446 0.81400 0.76110 0.56262 0.95489 0.90474 0.72763 0.16530 0.01598 0.23212 0.51288 0.29804 0.51288 0.29816 0.51122 0.27281 0.51115 0.27293 0.51382 0.28739 0.51380 0.28755 0.51391 0.26925 0.51396 0.26942 0.51063 0.27852 0.51062 0.27852 0.51096 0.26801 0.50941 0.20487 0.51000 0.22516 0.51056 0.21976 0.50572 0.21297 0.51015 0.22426 0.50961 0.22960 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 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.245530 -0.262480 -0.244414 0.012511 -0.341676 -0.396886 -0.350764 -0.312263 0.372837 0.305793 -0.691336 0.012452 -0.501681 -0.375776 0.338028 0.002615 -0.305969 -0.507414 -0.277363 0.170634 -0.312840 0.189085 0.188968 0.215968 0.215914 0.198794 0.198651 0.216840 0.216623 0.210851 0.210863 0.221029 0.285723 0.264842 0.269682 0.281306 0.265594 0.260791 0.00000 3.01934604e+00 8.94650093e-01 1.04825737e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.6744 2.2740 0.2664 8.0087 -135.2188 -130.7582 -125.2501 -25.5786 -0.8406 -0.6335 -4.8098 -0.3492 5.1590 -25.5786 -0.8406 -0.6335 181.6484 65.0935 -23.5416 49.4462 131.9518 2.0153 -12.7522 -0.1479 -4.0642 4.0663 -14581.7857 -1848.7208 -174.3043 -812.3161 -183.6536 48.9254 -28.1506 -146.2163 -32.2594 -3159.1515 -2411.5320 -349.5430 -43.6548 -61.8490 68.2427 0 -937.192237 8.771E-9 4.474E-5 -3.5759333,-0.2596217,3.835555,-19.0170264,-0.6249801,-0.4709758 C01 [X(C17H17N1O3)] 3.019346 0.8946501 0.1048257 @ 0.000123347 -0.000160355 0.000007463 -0.000046449 -0.000064670 -0.000001748 -0.000043525 -0.000048206 -0.000014594 0.000066550 0.000053883 0.000000512 0.000004620 0.000019892 0.000010708 0.000041385 -0.000003185 0.000000924 0.000009887 -0.000024695 -0.000002853 -0.000066009 0.000225939 -0.000005780 -0.000133691 0.000074286 0.000006649 0.000143471 0.000036919 0.000003904 0.000014274 0.000007238 0.000007838 -0.000079263 0.000069806 -0.000008759 -0.000060520 -0.000094495 0.000006220 0.000032215 0.000017776 -0.000012669 -0.000011368 0.000060474 0.000004249 -0.000061200 -0.000102867 -0.000000362 -0.000008618 -0.000021401 -0.000007614 0.000000398 -0.000022400 -0.000010835 0.000035163 0.000009612 -0.000006326 0.000070254 0.000045490 0.000062478 -0.000021762 -0.000014894 -0.000020270 -0.000008314 -0.000014193 -0.000004758 0.000001725 0.000001015 0.000010760 0.000010459 -0.000011494 -0.000009322 -0.000022823 -0.000000651 -0.000002875 0.000003102 0.000010007 -0.000006437 0.000000892 0.000015970 0.000004284 -0.000001173 -0.000042390 -0.000003603 0.000004286 -0.000028236 -0.000007410 -0.000005091 0.000005567 0.000007252 -0.000007164 -0.000002666 -0.000004790 -0.000000542 0.000005664 0.000004372 0.000032644 0.000018668 -0.000001463 0.000007733 -0.000015817 -0.000007307 -0.000016055 -0.000002633 -0.000008251 0.000000899 -0.000004266 0.000008393 -0.000003121 0.000002049 -0.000000095 -0.000006616 -0.000000742 0.000002114 266.18679999999983 AuxInfo=1/0/N:11,7,5,6,21,14,19,17,8,18,13,20,9,16,12,15,10,4,3,1,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.1/rA:38OOO1N2CCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s1;s2;s7;s4s10;s9s10;s9;s2;s4s15;s12s14;s15;s16;s3s18;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s13;s14;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000107683 EM64L-G09RevD.01 1-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.18679999999983 0 1 AuxInfo=1/0/N:11,7,5,6,21,14,19,17,8,18,13,20,9,16,12,15,10,4,3,1,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.1/rA:38OOO1N2CCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s1;s2;s7;s4s10;s9s10;s9;s2;s4s15;s12s14;s15;s16;s3s18;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s13;s14;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29073.inp" -scrdir="/scratch/" chk=000107683-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 000107683 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000271 0.000056 0.032266 0.011941 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.990526e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1472.9327865667 244 572 244 75 75 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 0 266.18679999999983 AuxInfo=1/0/N:11,7,5,6,21,14,19,17,8,18,13,20,9,16,12,15,10,4,3,1,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.1/rA:38OOO1N2CCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s1;s2;s7;s4s10;s9s10;s9;s2;s4s15;s12s14;s15;s16;s3s18;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s13;s14;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.871405 0.000000 9.681840 4.812705 0.000000 5.623549 2.884591 5.541076 0.000000 3.821971 7.413037 11.949248 9.078980 0.000000 2.422588 6.665521 11.395554 7.941118 1.546626 0.000000 4.993756 8.932145 13.494468 10.466254 1.546044 2.571669 0.000000 1.484707 5.137653 9.872968 6.545627 2.549341 1.528331 3.930154 0.000000 1.387708 3.686624 8.451585 4.240395 5.004095 3.731638 6.291384 2.470994 0.000000 3.721795 1.402854 6.044163 2.479224 6.761127 5.786692 8.216408 4.298610 2.418200 0.000000 6.348165 9.849090 14.205480 11.643974 2.573546 3.952315 1.543525 5.122880 7.571935 9.295672 0.000000 4.226960 2.456650 6.328804 1.397440 7.714014 6.548494 9.082166 5.171357 2.843010 1.431986 10.284468 0.000000 2.478279 2.394694 7.207154 3.768545 5.364398 4.395452 6.813927 2.897768 1.417351 1.402592 7.908713 2.487155 0.000000 2.377376 4.211118 8.682596 3.725418 6.196295 4.786039 7.348716 3.750711 1.429218 2.808425 8.724450 2.455693 2.474518 0.000000 6.125194 1.418126 3.638792 2.481855 8.828182 8.043124 10.343388 6.519078 4.843140 2.425043 11.266783 2.799408 3.691124 5.057916 0.000000 6.387270 2.479511 4.196674 1.344745 9.537952 8.558304 10.999560 7.080426 5.011178 2.783274 12.058802 2.343324 4.185866 4.799012 1.472759 0.000000 3.668121 3.736320 7.738370 2.445591 7.434015 6.090134 8.661681 4.915177 2.446389 2.444951 9.991807 1.426241 2.851203 1.396148 4.224840 3.653920 0.000000 7.273665 2.402821 2.410570 3.733583 9.630922 9.008647 11.170826 7.482392 6.061223 3.673463 11.963271 4.171996 4.797514 6.395699 1.372591 2.501513 5.597364 0.000000 7.822029 3.783277 3.661817 2.419723 10.984194 10.010662 12.450620 8.533084 6.440017 4.235191 13.496913 3.687187 5.637663 6.115980 2.492866 1.452907 4.865188 2.881606 0.000000 8.581312 3.759132 1.282714 4.258733 11.085371 10.418566 12.622161 8.890265 7.307375 4.889242 13.431485 5.070361 6.127526 7.453655 2.464238 2.914162 6.471344 1.470291 2.503205 0.000000 8.757755 4.250259 2.413356 3.675118 11.652691 10.813122 13.160301 9.299987 7.404159 5.054179 14.099238 4.806216 6.421359 7.261908 2.832472 2.462900 6.090591 2.517654 1.374846 1.485950 0.000000 4.140835 7.250490 11.649707 9.091750 1.110068 2.188079 2.178021 2.787679 5.185348 6.721778 2.798548 7.762560 5.362726 6.446532 8.659688 9.456566 7.607968 9.380504 10.885352 10.839682 11.481018 0.000000 4.137300 7.255615 11.658072 9.090964 1.110047 2.187711 2.178022 2.787415 5.183056 6.723716 2.796170 7.761436 5.364781 6.441227 8.664492 9.458379 7.603656 9.387786 10.887277 10.846431 11.485137 1.777959 0.000000 2.635770 7.088285 11.838742 8.145077 2.187663 1.106741 2.812887 2.158257 3.958220 6.124911 4.252645 6.757922 4.781436 4.834596 8.428417 8.845157 6.170829 9.446922 10.285451 10.827183 11.146260 2.545101 3.104337 0.000000 2.631072 7.093469 11.846738 8.144570 2.187261 1.106799 2.812699 2.158159 3.955803 6.127214 4.250551 6.757042 4.783914 4.828355 8.433329 8.847275 6.166200 9.453978 10.287660 10.833804 11.150531 3.104339 2.543798 1.778831 0.000000 5.102546 9.257574 13.877617 10.627935 2.178101 2.795568 1.108734 4.215977 6.432032 8.463331 2.181791 9.239855 7.073497 7.384431 10.651972 11.230606 8.723551 11.533569 12.679408 12.968278 13.442340 2.529594 3.091786 2.580694 3.134063 0.000000 5.097191 9.260747 13.884363 10.625401 2.178005 2.792989 1.108770 4.214244 6.428002 8.463464 2.181603 9.236979 7.073651 7.377090 10.654971 11.230723 8.717285 11.539003 12.679670 12.973346 13.444840 3.091738 2.531355 3.129924 2.577660 1.774898 0.000000 2.122976 4.864322 9.483629 6.505365 2.824924 2.190917 4.261642 1.109198 2.756246 4.186342 5.289579 5.183611 2.844336 4.083419 6.250918 6.921009 5.107503 7.129037 8.356786 8.550939 9.042909 3.161599 2.606132 3.094071 2.523389 4.790217 4.442865 0.000000 2.123408 4.856244 9.474122 6.502257 2.829306 2.190862 4.264531 1.109188 2.754676 4.180577 5.295686 5.180742 2.837908 4.084744 6.243341 6.915823 5.107595 7.119864 8.351625 8.542319 9.036172 2.611374 3.168384 2.520163 3.093829 4.444067 4.791097 1.806356 0.000000 6.578788 9.773553 14.003830 11.693105 2.842109 4.278614 2.198736 5.284725 7.729291 9.309605 1.106319 10.359520 7.949958 8.935599 11.181199 12.037128 10.155501 11.811024 13.459366 13.277374 14.002979 3.164476 2.611238 4.818552 4.473862 3.108629 2.547736 5.217158 5.525102 0.000000 6.583011 9.770124 13.996529 11.695257 2.841997 4.280391 2.198937 5.285992 7.732620 9.309226 1.106338 10.361964 7.949582 8.941774 11.177922 12.036735 10.160927 11.805176 13.458820 13.271895 14.000170 2.613652 3.160313 4.479297 4.818293 2.548643 3.108666 5.517575 5.224810 1.786255 0.000000 7.189750 10.901083 15.298309 12.605012 3.535885 4.767395 2.201312 6.060421 8.468830 10.296324 1.105129 11.231327 8.900274 9.549271 12.319184 13.070875 10.856012 13.043349 14.515020 14.509920 15.150452 3.813539 3.812012 4.937370 4.935789 2.527416 2.527597 6.275039 6.280006 1.786267 1.786209 0.000000 2.799594 2.589538 7.256213 4.632998 4.824207 4.139488 6.343101 2.620360 2.210244 2.154952 7.283129 3.461748 1.092084 3.481221 4.003984 4.810988 3.942794 4.875241 6.230417 6.302628 6.830509 4.712711 4.718498 4.657460 4.663208 6.696700 6.699976 2.379988 2.369535 7.256095 7.252679 8.323324 0.000000 2.553035 5.303245 9.745564 4.622102 6.266578 4.758036 7.237331 4.036386 2.172032 3.900846 8.695725 3.456774 3.448750 1.093047 6.132830 5.783602 2.179569 7.478663 7.039941 8.505405 8.239814 6.622529 6.614598 4.661952 4.651785 7.177757 7.167231 4.502865 4.506668 8.982126 8.990786 9.426549 4.370387 0.000000 4.553518 4.611993 8.171163 2.642324 8.367500 6.962913 9.522684 5.889323 3.449958 3.427841 10.901470 2.161959 3.944576 2.177478 4.852319 3.978754 1.093728 6.206255 4.955191 6.888660 6.278979 8.579670 8.573803 6.965967 6.959535 9.529948 9.521896 6.118366 6.119748 11.096113 11.103145 11.723781 5.035846 2.543048 0.000000 7.382210 2.647066 2.673301 4.634676 9.327103 8.873496 10.872981 7.371371 6.293422 4.043025 11.542129 4.836057 4.928503 6.848299 2.156327 3.498992 6.232152 1.093439 3.974812 2.209681 3.508267 9.012282 9.021918 9.370460 9.379411 11.288335 11.295933 6.951127 6.940429 11.339678 11.331466 12.637797 4.759744 7.941340 6.958273 0.000000 8.229556 4.646070 4.576987 2.611936 11.593440 10.518668 13.017840 9.087833 6.843499 4.847594 14.139629 4.003689 6.231498 6.295913 3.471147 2.172910 4.947810 3.974758 1.094548 3.512053 2.169310 11.545433 11.545612 10.733355 10.733837 13.198763 13.197237 8.972519 8.968738 14.140874 14.142082 15.128830 6.946732 7.111936 4.793285 5.068170 0.000000 9.822151 5.344351 2.633980 4.579019 12.747936 11.901177 14.255031 10.390448 8.459414 6.132003 15.192803 5.798065 7.507192 8.246906 3.926276 3.469299 7.022477 3.491730 2.162867 2.200263 1.095256 12.572060 12.576094 12.223371 12.227557 14.532293 14.534753 10.132539 10.125945 15.090743 15.087963 16.245105 7.925708 9.192607 7.104112 4.390192 2.540761 0.000000 C17H17NO3 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 0 266.18679999999983 AuxInfo=1/0/N:11,7,5,6,21,14,19,17,8,18,13,20,9,16,12,15,10,4,3,1,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.1/rA:38OOO1N2CCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s6;s1;s2;s7;s4s10;s9s10;s9;s2;s4s15;s12s14;s15;s16;s3s18;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s13;s14;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7556005 0.0960312 0.0854339 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= 9954 LenP2D= 31520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.06D-04 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= 227 227 227 227 227 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -936.796714875262 -936.796019418531 0.000695456731 -936.526329116584 0.269690301948 -935.587453357894 0.938875758690 -935.587686201205 -0.000232843311 -934.774754541118 0.812931660087 -935.877375865481 -1.102621324363 -929.094541047945 6.782834817536 -936.577177537659 -7.482636489714 -937.050254050530 -0.473076512872 -937.146398601318 -0.096144550787 -937.183832125138 -0.037433523821 -937.190006642330 -0.006174517192 -937.191916927406 -0.001910285076 -937.192200971303 -0.000284043897 -937.192231423846 -0.000030452543 -937.192233129929 -0.000001706082 -937.192240282952 -0.000007153023 -937.192240993130 -0.000000710178 -937.192241036500 -0.000000043370 -937.192241040298 -0.000000003798 -937.192241041663 -0.000000001365 -937.192241041723 -0.000000000060 -937.192241042 23 9.326657702513e+02 -5.128790339690e+03 1.785999541830e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274501. IVT= 200566 IEndB= 200566 NGot= 939524096 MDV= 492602536 LenX= 492602536 LenY= 492542559 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= 29890 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454085329. 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= 29890 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= 1.27D-14 1.00D-09 XBig12= 3.12D+03 5.12D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 1.32D+03 6.53D+00. 114 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 5.66D+00 2.10D-01. 113 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 6.79D-03 7.39D-03. 81 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 1.72D-06 1.11D-04. 15 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 2.15D-10 1.91D-06. 2 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 2.19D-14 1.94D-08. 1 vectors produced by pass 7 Test12= 1.27D-14 1.00D-09 XBig12= 4.01D-17 1.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.49D-14 Solved reduced A of dimension 554 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 437.670 75.477 230.745 -0.030 0.086 99.043 1087.644 424.666 664.213 0.056 0.458 159.765 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2777.400S Tue Aug 1 06:34:26 2017 -18.85068 -18.82116 -18.73613 -14.03582 -10.00675 -10.00155 -9.99843 -9.97818 -9.97697 -9.97531 -9.96683 -9.93744 -9.93632 -9.93097 -9.92969 -9.92236 -9.91487 -9.91363 -9.90969 -9.90381 -9.89113 -1.03505 -0.99829 -0.92414 -0.89032 -0.81385 -0.77370 -0.74739 -0.72838 -0.71057 -0.69601 -0.68532 -0.64175 -0.62203 -0.61169 -0.58867 -0.56518 -0.55166 -0.53957 -0.52756 -0.51779 -0.48398 -0.47859 -0.46186 -0.45989 -0.43911 -0.43322 -0.42026 -0.41955 -0.41234 -0.40399 -0.39140 -0.38670 -0.37860 -0.37583 -0.36865 -0.36187 -0.35630 -0.34455 -0.34176 -0.34162 -0.33841 -0.33115 -0.31625 -0.31092 -0.30484 -0.30476 -0.29635 -0.29251 -0.26344 -0.25454 -0.23659 -0.23063 -0.20048 -0.19124 -0.13784 -0.06629 -0.05492 -0.04397 -0.00317 0.02536 0.03247 0.06402 0.06908 0.07691 0.07939 0.09361 0.10659 0.11206 0.11728 0.12221 0.12752 0.13321 0.13625 0.13952 0.14595 0.14721 0.15466 0.15902 0.16192 0.16506 0.16957 0.16978 0.17919 0.18243 0.18416 0.18820 0.20404 0.20852 0.21375 0.22429 0.22481 0.23348 0.23628 0.25260 0.25394 0.26417 0.26955 0.27616 0.27719 0.28405 0.28757 0.29044 0.29223 0.30098 0.30174 0.30655 0.31658 0.32110 0.32387 0.32567 0.32808 0.33611 0.34474 0.35410 0.35490 0.36178 0.36487 0.36735 0.37352 0.38177 0.39098 0.39402 0.40071 0.40259 0.41100 0.41400 0.41935 0.41958 0.42811 0.43800 0.44403 0.45068 0.45884 0.47029 0.47198 0.49594 0.49695 0.50652 0.50700 0.51237 0.54910 0.55494 0.57811 0.58177 0.59285 0.59934 0.60547 0.60908 0.62816 0.66886 0.68120 0.68186 0.69621 0.74975 0.75643 0.75680 0.78423 0.80356 0.81716 0.82520 0.84884 0.85787 0.86721 0.89091 0.89632 0.90626 0.92905 0.94129 0.95344 0.95753 0.97141 0.97678 0.98658 0.98900 0.99283 1.00484 1.02880 1.03974 1.05190 1.06266 1.07212 1.12010 1.12039 1.12400 1.12658 1.13053 1.14949 1.15766 1.18076 1.18822 1.19306 1.25091 1.29088 1.30070 1.32950 1.42244 1.44378 1.46244 1.48920 1.70012 1.74068 1.81045 22.23412 22.31128 22.46766 22.49716 22.51815 22.54192 22.54557 22.55559 22.58949 22.60289 22.62483 22.64740 22.65737 22.67187 22.68924 22.73701 22.75332 31.54031 41.50693 41.54753 41.57212 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 N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.245533 -0.262487 -0.244417 0.012489 -0.341672 -0.396858 -0.350771 -0.312279 0.372948 0.305734 -0.691297 0.012444 -0.501713 -0.375790 0.338047 0.002629 -0.305959 -0.507389 -0.277353 0.170631 -0.312848 0.189079 0.188964 0.215964 0.215910 0.198796 0.198650 0.216835 0.216619 0.210841 0.210850 0.221021 0.285701 0.264846 0.269679 0.281306 0.265592 0.260791 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 N C C C C C C C C C C C C C C C C C -0.245533 -0.262487 -0.244417 0.012489 0.036371 0.035016 0.046675 0.121174 0.372948 0.305734 -0.048585 0.012444 -0.216012 -0.110944 0.338047 0.002629 -0.036280 -0.226083 -0.011761 0.170631 -0.052056 0.00000 2.99483282e+00 9.79204442e-01 2.54103817e-03 4.37669827e+02 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