Gaussian 09 GINC-KIMIK2032 CBGUSER 000177852 EM64L-G09RevD.01 14-Sep-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 323.18200959999973 0 1 AuxInfo=1/0/N:11,24,22,23,20,21,16,17,14,15,19,13,12,18,9,8,10,1,2,3,7,6,5,4/E:(3,4)(5,6)(7,8)(9,10)(18,19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.1,23.1/rA:38FFFOO1O1NCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s4;s5s7s8;s1s2s3s8;s8;s7;;s12;s12;s13s14;s13s15;s6s13;s18;s19;s19;s20;s21;s22s23;s11;s11;s11;s7;s14;s15;s16;s17;s4;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26096.inp" -scrdir="/scratch/" chk=000177852.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 000177852 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 19 19 19 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 18.9984033 18.9984033 18.9984033 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 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 4 5 6 7 7 7 8 8 8 11 11 11 12 12 13 13 13 14 14 15 15 16 17 18 19 19 20 20 21 21 22 22 23 23 24 10 10 10 8 33 9 18 9 12 28 9 10 11 25 26 27 14 15 16 17 18 16 29 17 30 31 32 19 20 21 22 34 23 35 24 36 24 37 38 1.3507 1.353 1.3517 1.4276 0.9726 1.2294 1.24 1.3902 1.4153 1.0171 1.5393 1.5225 1.5288 1.096 1.0963 1.0944 1.3849 1.3849 1.3947 1.395 1.4544 1.3949 1.0865 1.3949 1.0796 1.087 1.0872 1.4941 1.3754 1.3754 1.3948 1.0844 1.3948 1.0854 1.3948 1.0862 1.3949 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 9 12 4 4 4 9 9 10 5 5 7 1 1 1 2 2 3 8 8 8 25 25 26 7 7 14 16 16 17 12 12 16 12 12 17 13 13 14 13 13 15 6 6 13 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 4 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 22 22 22 23 23 23 24 24 24 33 12 28 28 9 10 11 10 11 11 7 8 8 2 3 8 3 8 8 25 26 27 26 27 27 14 15 15 17 18 18 16 29 29 17 30 30 14 31 31 15 32 32 13 19 19 20 21 21 22 34 34 23 35 35 24 36 36 24 37 37 23 38 38 108.0592 127.7559 117.5128 114.7254 107.1713 106.797 107.9918 111.6739 111.4049 111.5233 126.4897 120.7361 112.774 107.2145 107.6733 112.0406 107.3964 111.0121 111.2768 111.0514 110.5241 112.5071 106.4985 108.1347 107.8813 119.2522 119.2977 121.4501 120.0046 120.0147 119.9806 119.2772 121.3094 119.4134 119.2698 125.2662 115.464 119.9974 120.633 119.3696 120.0008 120.5525 119.4466 120.2685 117.3234 122.4081 118.56 118.5634 122.8766 118.5703 123.5612 117.8685 118.5512 122.7819 118.6669 119.9933 120.0347 119.972 120.0074 120.0186 119.974 120.0013 119.9981 120.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 33 12 12 28 28 9 9 28 28 4 4 10 10 11 11 4 4 4 9 9 9 11 11 11 4 4 4 9 9 9 10 10 10 7 7 15 15 7 7 14 14 17 17 18 18 16 16 18 18 16 16 17 17 12 12 29 29 12 12 30 30 6 6 13 13 18 18 21 21 18 18 20 20 19 19 34 34 19 19 35 35 20 20 36 36 21 21 37 37 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 8 8 8 9 9 9 9 12 12 12 12 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 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 9 10 11 5 8 5 8 14 15 14 15 5 7 5 7 5 7 1 2 3 1 2 3 1 2 3 25 26 27 25 26 27 25 26 27 16 29 16 29 17 30 17 30 14 31 14 31 15 32 15 32 6 19 6 19 13 31 13 31 13 32 13 32 20 21 20 21 22 34 22 34 23 35 23 35 24 36 24 36 24 37 24 37 23 38 23 38 22 38 22 38 -175.6872 -55.8817 64.1822 0.1152 179.9953 179.1748 -0.9451 -179.9985 -0.0434 0.9197 -179.1252 1.9599 -177.9279 -114.6734 65.4388 119.8883 -59.9995 -56.8635 -176.7004 63.743 59.9966 -59.8403 -179.3969 -174.6307 65.5325 -54.0241 -52.7632 65.2072 -174.1284 -170.196 -52.2256 68.4388 64.2821 -177.7476 -57.0831 179.9625 -0.0257 0.0084 -179.9797 -179.9569 0.042 -0.0028 179.996 0.0112 179.9964 -179.9512 0.034 -0.0056 179.9981 179.9568 -0.0396 -89.9786 90.001 90.059 -89.9613 -0.0125 -179.9979 179.9759 -0.0095 0.0014 179.9978 -179.9976 -0.0012 -179.9714 0.0021 0.0484 -179.9781 179.9889 -0.0187 0.0166 -179.991 -179.9832 0.0174 -0.0109 179.9897 -0.0153 179.9975 179.9919 0.0047 0.0039 -179.9974 -179.9967 0.0021 0.0089 -179.998 179.9961 -0.0108 -0.0031 -179.9962 179.9981 0.0051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 228 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= 14878 NPrTT= 77574 LenC2= 11664 LenP2D= 36878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.97D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00261 0.00336 0.00414 0.00911 0.01392 0.01501 0.01711 0.01924 0.02035 0.02065 0.02129 0.02153 0.02157 0.02158 0.02161 0.02174 0.02184 0.02202 0.02224 0.02230 0.02242 0.02276 0.02297 0.02387 0.02748 0.02856 0.03986 0.04330 0.05224 0.05654 0.05820 0.07396 0.08480 0.08622 0.09495 0.14752 0.15249 0.15537 0.15766 0.15967 0.15997 0.16001 0.16004 0.16009 0.16017 0.16059 0.16126 0.16168 0.16836 0.18581 0.21042 0.21841 0.21982 0.22014 0.22858 0.22943 0.23558 0.23820 0.24378 0.24588 0.24777 0.25019 0.25397 0.25729 0.26458 0.27462 0.29509 0.31415 0.33462 0.33731 0.34052 0.34255 0.34432 0.34752 0.35143 0.35236 0.35249 0.35261 0.35266 0.35293 0.35350 0.35606 0.36462 0.37079 0.37848 0.41146 0.42437 0.42523 0.42828 0.43728 0.44892 0.45001 0.46359 0.46478 0.46728 0.47092 0.47715 0.47873 0.48845 0.49406 0.50257 0.51228 0.52658 0.53508 0.62818 0.84256 0.89235 RFO step: Lambda=-2.69462805D-07. 1 2 3 0.00176194 0.00000169 0.00000000 0.00000067 0.00000017 0.00000017 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 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 2.65798 2.64578 2.70393 2.77163 1.87087 2.38748 2.40699 2.60448 2.67930 1.94450 2.95853 2.94425 2.90444 2.08698 2.08349 2.08126 2.69102 2.68444 2.68786 2.68486 2.83572 2.64790 2.07314 2.66167 2.06239 2.06843 2.06844 2.84197 2.68624 2.68629 2.66880 2.06919 2.66167 2.06931 2.67233 2.07019 2.67680 2.07012 2.07076 1.93079 2.24020 1.98781 2.05502 1.86849 1.86873 1.96667 1.90687 1.92691 1.92399 2.21522 2.09341 1.97454 1.87787 1.85574 1.96917 1.86193 1.98536 1.90642 1.94092 1.89885 1.91996 1.90307 1.90613 1.89426 2.04626 2.14743 2.08948 2.06721 2.06028 2.15361 2.09821 2.09053 2.09445 2.08311 2.08774 2.11232 2.10834 2.06464 2.11018 2.11972 2.09065 2.07223 2.08796 2.08841 2.10682 2.14326 2.05853 2.07941 2.09895 2.09436 2.08922 2.10348 2.06460 2.11508 2.09731 2.09067 2.09518 2.09482 2.09390 2.09445 2.09210 2.09508 2.09598 3.12043 -1.11952 0.99872 -0.01151 3.13592 3.11081 -0.02495 3.12633 -0.01031 0.00465 -3.13199 -2.97434 0.16187 1.29088 -1.85610 -0.82777 2.30843 -1.11233 3.02544 0.94755 0.90548 -1.23994 2.96536 3.02591 0.88049 -1.19740 -1.18424 0.91207 2.98491 3.01074 -1.17615 0.89670 0.90227 2.99857 -1.21177 -3.14016 -0.00052 -0.00335 3.13629 -3.13016 0.01656 0.01651 -3.11996 0.02477 -3.11013 3.09937 -0.03552 -0.01138 3.09302 -3.08215 0.02224 -0.42025 2.72216 2.65079 -0.48999 -0.01761 3.11711 3.12594 -0.02253 -0.00907 -3.11384 3.12732 0.02255 2.60191 -0.47133 -0.54051 2.66945 -3.08315 0.01951 -0.01070 3.09196 3.10049 -0.03401 0.02468 -3.10982 -0.00973 3.12579 -3.11250 0.02301 -0.01817 3.12824 3.11613 -0.02066 0.01644 -3.13402 -3.11907 0.01367 -0.00252 -3.13525 3.13426 0.00153 0.00000 0.00000 0.00008 -0.00014 0.00005 -0.00013 -0.00008 0.00004 0.00005 -0.00005 0.00001 -0.00004 0.00005 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00003 0.00003 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00006 0.00004 -0.00004 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00005 0.00004 -0.00008 0.00001 0.00003 -0.00002 -0.00006 0.00003 0.00001 0.00002 0.00008 -0.00010 0.00004 0.00003 0.00000 0.00004 -0.00006 -0.00005 0.00002 -0.00003 0.00004 0.00001 -0.00005 0.00001 -0.00003 0.00004 -0.00001 -0.00001 -0.00003 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00005 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00003 0.00002 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00002 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0.00006 -0.00034 0.00022 -0.00005 0.00007 -0.00003 0.00001 -0.00010 0.00008 0.00002 0.00003 -0.00005 0.00001 0.00002 -0.00003 -0.00001 0.00005 -0.00004 -0.00001 -0.00001 0.00002 0.00003 -0.00006 0.00003 -0.00012 0.00005 0.00004 -0.00001 -0.00002 0.00003 -0.00003 0.00014 -0.00011 -0.00003 0.00003 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00002 0.00077 0.00059 0.00077 -0.00032 0.00032 -0.00035 0.00029 0.00049 0.00078 0.00051 0.00081 0.00152 0.00092 0.00135 0.00076 0.00172 0.00113 -0.00032 -0.00062 -0.00042 -0.00031 -0.00062 -0.00042 -0.00069 -0.00099 -0.00080 -0.00024 -0.00024 -0.00003 -0.00031 -0.00031 -0.00010 0.00016 0.00016 0.00037 0.00035 0.00017 0.00006 -0.00012 -0.00029 -0.00058 0.00001 -0.00027 0.00008 0.00004 -0.00001 -0.00005 -0.00001 -0.00018 0.00010 -0.00007 0.00167 0.00129 0.00157 0.00119 -0.00011 -0.00006 0.00007 0.00012 -0.00004 0.00013 0.00025 0.00042 -0.00244 -0.00197 -0.00206 -0.00159 0.00050 0.00047 0.00002 -0.00001 -0.00039 -0.00039 0.00007 0.00008 -0.00004 -0.00016 -0.00001 -0.00013 -0.00013 -0.00010 -0.00013 -0.00011 -0.00002 -0.00006 0.00010 0.00006 0.00010 0.00014 0.00008 0.00012 2.65809 2.64563 2.70415 2.77125 1.87095 2.38729 2.40687 2.60459 2.67936 1.94438 2.95875 2.94419 2.90454 2.08700 2.08346 2.08131 2.69098 2.68449 2.68778 2.68491 2.83581 2.64794 2.07315 2.66165 2.06239 2.06843 2.06843 2.84211 2.68630 2.68617 2.66879 2.06918 2.66173 2.06931 2.67235 2.07020 2.67678 2.07012 2.07077 1.93088 2.24025 1.98821 2.05457 1.86848 1.86898 1.96689 1.90661 1.92680 1.92389 2.21512 2.09367 1.97437 1.87810 1.85571 1.96938 1.86206 1.98514 1.90610 1.94107 1.89859 1.92012 1.90313 1.90579 1.89447 2.04622 2.14750 2.08945 2.06722 2.06018 2.15369 2.09823 2.09055 2.09440 2.08312 2.08777 2.11228 2.10834 2.06469 2.11014 2.11971 2.09064 2.07225 2.08799 2.08835 2.10685 2.14315 2.05858 2.07945 2.09894 2.09434 2.08926 2.10345 2.06474 2.11497 2.09728 2.09071 2.09518 2.09483 2.09388 2.09446 2.09211 2.09508 2.09595 3.12120 -1.11892 0.99949 -0.01183 3.13624 3.11045 -0.02466 3.12682 -0.00953 0.00516 -3.13118 -2.97282 0.16279 1.29224 -1.85534 -0.82605 2.30956 -1.11265 3.02482 0.94713 0.90517 -1.24055 2.96494 3.02522 0.87950 -1.19819 -1.18448 0.91183 2.98488 3.01042 -1.17646 0.89660 0.90242 2.99873 -1.21140 -3.13982 -0.00036 -0.00329 3.13617 -3.13045 0.01599 0.01652 -3.12023 0.02485 -3.11009 3.09936 -0.03558 -0.01138 3.09284 -3.08205 0.02217 -0.41857 2.72345 2.65236 -0.48879 -0.01772 3.11705 3.12601 -0.02241 -0.00910 -3.11371 3.12757 0.02297 2.59946 -0.47329 -0.54257 2.66786 -3.08265 0.01998 -0.01069 3.09195 3.10009 -0.03440 0.02475 -3.10974 -0.00977 3.12562 -3.11252 0.02288 -0.01829 3.12813 3.11599 -0.02077 0.01642 -3.13407 -3.11896 0.01373 -0.00242 -3.13511 3.13434 0.00165 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000027 0.007409 0.001762 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.984987e-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 2 3 4 4 5 6 7 7 7 8 8 8 11 11 11 12 12 13 13 13 14 14 15 15 16 17 18 19 19 20 20 21 21 22 22 23 23 24 10 10 10 8 33 9 18 9 12 28 9 10 11 25 26 27 14 15 16 17 18 16 29 17 30 31 32 19 20 21 22 34 23 35 24 36 24 37 38 1.4065 1.4001 1.4309 1.4667 0.99 1.2634 1.2737 1.3782 1.4178 1.029 1.5656 1.558 1.537 1.1044 1.1025 1.1014 1.424 1.4205 1.4224 1.4208 1.5006 1.4012 1.0971 1.4085 1.0914 1.0946 1.0946 1.5039 1.4215 1.4215 1.4123 1.095 1.4085 1.095 1.4141 1.0955 1.4165 1.0955 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 8 9 9 12 4 4 4 9 9 10 5 5 7 1 1 1 2 2 3 8 8 8 25 25 26 7 7 14 16 16 17 12 12 16 12 12 17 13 13 14 13 13 15 6 6 13 18 18 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 4 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 22 22 22 23 23 23 24 24 24 33 12 28 28 9 10 11 10 11 11 7 8 8 2 3 8 3 8 8 25 26 27 26 27 27 14 15 15 17 18 18 16 29 29 17 30 30 14 31 31 15 32 32 13 19 19 20 21 21 22 34 34 23 35 35 24 36 36 24 37 37 23 38 38 110.626 128.3543 113.8932 117.744 107.0564 107.0701 112.6816 109.2556 110.4039 110.2366 126.9229 119.9435 113.1328 107.594 106.326 112.8253 106.6807 113.7527 109.2296 111.2063 108.7958 110.0054 109.0378 109.213 108.5328 117.2422 123.0387 119.7185 118.4424 118.0453 123.3928 120.2183 119.7784 120.0033 119.3536 119.6189 121.0268 120.799 118.2951 120.9047 121.4509 119.7855 118.7301 119.6315 119.6569 120.7116 122.8 117.945 119.1412 120.2608 119.9981 119.7037 120.5207 118.2926 121.1854 120.1671 119.7868 120.0451 120.0246 119.9718 120.0031 119.8684 120.039 120.0907 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 33 12 12 28 28 9 9 28 28 4 4 10 10 11 11 4 4 4 9 9 9 11 11 11 4 4 4 9 9 9 10 10 10 7 7 15 15 7 7 14 14 17 17 18 18 16 16 18 18 16 16 17 17 12 12 29 29 12 12 30 30 6 6 13 13 18 18 21 21 18 18 20 20 19 19 34 34 19 19 35 35 20 20 36 36 21 21 37 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 8 8 8 9 9 9 9 12 12 12 12 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 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 9 10 11 5 8 5 8 14 15 14 15 5 7 5 7 5 7 1 2 3 1 2 3 1 2 3 25 26 27 25 26 27 25 26 27 16 29 16 29 17 30 17 30 14 31 14 31 15 32 15 32 6 19 6 19 13 31 13 31 13 32 13 32 20 21 20 21 22 34 22 34 23 35 23 35 24 36 24 36 24 37 24 37 23 38 23 38 22 38 22 178.7873 -64.1437 57.2222 -0.6595 179.6751 178.2361 -1.4293 179.1254 -0.5907 0.2664 -179.4497 -170.4169 9.2745 73.9622 -106.3465 -47.428 132.2633 -63.7318 173.3447 54.2906 51.8804 -71.043 169.9028 173.3718 50.4484 -68.6058 -67.8517 52.2575 171.0229 172.5024 -67.3884 51.377 51.6961 171.8053 -69.4293 -179.918 -0.0299 -0.1921 179.696 -179.3449 0.9491 0.9457 -178.7603 1.4193 -178.1971 177.581 -2.0354 -0.6518 177.2167 -176.5941 1.2745 -24.0783 155.9685 151.879 -28.0741 -1.0091 178.5972 179.103 -1.2906 -0.5194 -178.4099 179.1823 1.2918 149.0782 -27.0049 -30.9687 152.9482 -176.6515 1.1177 -0.6132 177.156 177.6449 -1.9487 1.4142 -178.1794 -0.5576 179.0944 -178.3333 1.3186 -1.0408 179.2348 178.5408 -1.1835 0.9417 -179.566 -178.7093 0.783 -0.1445 -179.6365 179.5797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.18200959999973 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0.06593 0.21826 0.51049 0.24748 0.50724 0.21984 0.51376 0.27326 0.49709 0.18471 0.51888 0.24461 0.50962 0.17243 0.51831 0.22676 0.51825 0.22505 0.49458 0.14790 0.51830 0.21991 0.51352 0.19922 0.52036 0.24392 0.52015 0.24075 0.51996 0.24117 0.0623 4.2896 5.2424 6.7740 -116.8999 -141.9564 -139.7851 -2.6069 11.6719 3.0395 15.9806 -9.0759 -6.9046 -2.6069 11.6719 3.0395 -59.9469 23.4401 6.6148 16.4147 104.8050 44.1040 -11.4178 -18.6195 17.5467 18.7494 -12352.4885 -1194.2425 -725.6072 130.5921 35.0626 -163.1862 -3.4109 58.4914 -11.6866 -2486.2674 -2696.9928 -333.5233 96.8905 -27.8199 -20.3814 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 0 323.18200959999973 AuxInfo=1/0/N:11,24,22,23,20,21,16,17,14,15,19,13,12,18,9,8,10,1,2,3,7,6,5,4/E:(3,4)(5,6)(7,8)(9,10)(18,19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.1,23.1/rA:38FFFOO1O1NCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s4;s5s7s8;s1s2s3s8;s8;s7;;s12;s12;s13s14;s13s15;s6s13;s18;s19;s19;s20;s21;s22s23;s11;s11;s11;s7;s14;s15;s16;s17;s4;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.264751 0.000000 2.270942 2.271044 0.000000 2.908558 3.700345 2.762349 0.000000 3.555538 3.109517 4.474935 3.617990 0.000000 9.151528 10.319597 10.862965 8.705332 7.732748 0.000000 3.319054 4.237789 4.536376 2.549944 2.363853 6.429347 0.000000 2.471040 2.478906 2.437886 1.466685 2.453942 8.877955 2.458859 0.000000 2.892013 3.091377 3.797576 2.439107 1.263403 7.540072 1.378233 1.565586 0.000000 1.406541 1.400084 1.430856 2.433145 3.133119 9.710765 3.418779 1.558032 2.547030 0.000000 3.797249 2.899985 3.006960 2.500388 2.933247 9.824223 3.622445 1.536963 2.547769 2.538961 0.000000 4.390685 5.367497 5.889491 3.920566 3.018741 5.059003 1.417823 3.842522 2.516915 4.701416 4.903260 0.000000 6.928650 7.959845 8.669346 6.711193 5.388169 2.400872 4.262666 6.676998 5.262623 7.440509 7.651938 2.846297 0.000000 5.199823 6.529738 6.713567 4.518749 4.417586 4.228397 2.426210 4.839597 3.750000 5.681275 5.972480 1.424026 2.455084 0.000000 5.097715 5.686540 6.680905 5.019212 2.944604 4.829899 2.494866 4.587865 3.049547 5.351343 5.447156 1.420547 2.467935 2.459971 0.000000 6.419868 7.723148 8.062929 5.917206 5.411541 2.845835 3.718383 6.170919 4.955101 6.975443 7.253282 2.449440 1.422352 1.401211 2.833565 0.000000 6.333750 7.028769 8.036296 6.307671 4.303605 3.664837 3.762364 5.979235 4.453170 6.710662 6.835730 2.442013 1.420766 2.817022 1.408497 2.442663 0.000000 8.366622 9.410568 10.157945 8.185979 6.805249 1.273726 5.760065 8.176114 6.750834 8.925537 9.123446 4.344925 1.500597 3.805769 3.861181 2.506375 2.572385 0.000000 9.077242 9.963715 10.971431 9.229909 7.367991 2.404117 6.715707 9.032860 7.531712 9.661320 9.943490 5.314757 2.611257 5.040349 4.508101 3.852395 3.111049 1.503907 0.000000 8.621022 9.433852 10.626245 9.204229 7.050518 3.654637 6.681898 8.848918 7.340653 9.276461 9.802129 5.369079 3.113223 5.345172 4.415408 4.376254 3.161473 2.568760 1.421500 0.000000 10.474918 11.297458 12.328458 10.506583 8.601646 2.857802 8.002647 10.320488 8.809187 11.014923 11.153631 6.595737 3.840558 6.267782 5.767385 5.010064 4.359445 2.507221 1.421525 2.451408 0.000000 9.658053 10.332069 11.690203 10.440195 8.033436 4.815714 7.925473 9.976559 8.460740 10.314657 10.879278 6.663111 4.509858 6.734082 5.603270 5.788507 4.413569 3.854192 2.457339 1.412270 2.825539 0.000000 11.338462 12.049757 13.249729 11.597764 9.414662 4.243889 9.060004 11.294198 9.753951 11.895396 12.101447 7.679637 5.035602 7.483413 6.712585 6.278808 5.330441 3.812239 2.457284 2.829350 1.408498 2.449780 0.000000 10.971576 11.609522 12.959080 11.570294 9.161500 5.055898 9.028428 11.140589 9.600341 11.578884 11.977711 7.711205 5.308846 7.686491 6.644646 6.608498 5.354734 4.341281 2.839284 2.449799 2.446829 1.414137 1.416504 0.000000 4.087114 3.086660 2.645811 2.846205 3.952427 10.820463 4.524610 2.193147 3.517186 2.731061 1.104380 5.871384 8.666053 6.860537 6.497025 8.186690 7.892198 10.148170 10.994136 10.835110 12.221513 11.912902 13.176953 13.036702 0.000000 4.615674 3.960539 3.928293 2.689265 3.264439 9.511231 3.655840 2.160972 2.829974 3.486717 1.102535 4.828378 7.470391 5.800872 5.403230 7.041207 6.727234 8.902423 9.801067 9.810500 10.939204 10.933339 11.946276 11.945623 1.797107 0.000000 4.104585 2.681282 3.538708 3.437436 2.594676 9.996493 3.999771 2.175647 2.716222 2.856656 1.101354 5.133661 7.750477 6.360540 5.395106 7.549649 6.767319 9.192005 9.866313 9.627684 11.054167 10.604881 11.904451 11.699664 1.798102 1.788988 0.000000 3.272555 4.503235 4.271408 1.953749 3.213663 6.776623 1.028985 2.461336 2.026612 3.416020 3.713678 2.104126 4.798420 2.573351 3.398875 3.971157 4.545916 6.260343 7.344620 7.393817 8.622821 8.685704 9.747299 9.777915 4.447076 3.707648 4.338681 0.000000 5.118899 6.652532 6.459814 4.141503 4.916946 4.891442 2.635986 4.784433 4.011488 5.618599 5.969610 2.187041 3.447979 1.097058 3.453051 2.168937 3.914076 4.674851 5.986163 6.332431 7.176055 7.727544 8.429492 8.673278 6.738468 5.780141 6.530380 2.331478 0.000000 4.940335 5.106524 6.402858 5.057586 2.229965 5.788573 2.743497 4.322151 2.765739 5.016309 4.998131 2.177498 3.459380 3.447134 1.091372 3.924781 2.181655 4.750346 5.178518 4.904474 6.386979 5.920759 7.187627 6.986476 6.064736 5.045222 4.746376 3.760302 4.352044 0.000000 7.190440 8.646384 8.804612 6.581389 6.451795 2.525849 4.601092 7.010328 5.904441 7.807830 8.118957 3.448151 2.167279 2.176448 3.927768 1.094564 3.427776 2.671480 4.108497 4.819315 5.101312 6.204744 6.425841 6.898021 9.005697 7.864076 8.496576 4.673733 2.512088 5.018895 0.000000 7.040972 7.505308 8.743351 7.177171 4.727270 4.000014 4.648523 6.689171 5.127515 7.367484 7.425306 3.428169 2.182132 3.911179 2.159652 3.437995 1.094572 2.806889 2.815580 2.683474 3.932158 3.727288 4.697956 4.614966 8.503227 7.335886 7.210019 5.510222 5.008213 2.497389 4.334165 0.000000 3.269297 3.923492 2.437047 0.990019 4.422481 9.626774 3.538661 2.038214 3.323505 2.653047 2.691799 4.904198 7.678205 5.433566 6.006436 6.833564 7.297419 9.144888 10.207859 10.178951 11.484464 11.411658 12.583139 12.552555 2.635643 2.936042 3.723882 2.891955 4.955334 6.011190 7.439753 8.164572 0.000000 7.601271 8.475836 9.655664 8.366238 6.265145 3.980735 5.886972 7.989544 6.518048 8.315109 9.016221 4.649158 2.827807 4.726658 3.752928 3.955937 2.702518 2.801574 2.185412 1.094969 3.445950 2.173933 3.923894 3.439300 10.017902 9.110035 8.857421 6.597745 5.699629 4.231480 4.530462 2.430022 9.327003 0.000000 10.954583 11.821136 12.720602 10.716959 9.044004 2.546409 8.279263 10.640441 9.165094 11.448557 11.437078 6.871906 4.088579 6.399084 6.175645 5.088162 4.796419 2.670558 2.166892 3.434490 1.095032 3.920159 2.186377 3.447348 12.500820 11.126620 11.405633 8.825838 7.228839 6.871027 5.019547 4.508105 11.680022 4.338905 0.000000 9.552580 10.153422 11.624040 10.622908 8.081902 5.769054 8.167565 10.062208 8.582879 10.247139 10.977141 7.006943 5.178525 7.211656 5.920345 6.407415 4.900974 4.739828 3.448173 2.175267 3.920904 1.095499 3.443224 2.179724 11.979951 11.134735 10.639482 8.956383 8.197138 6.102663 6.898644 4.202288 11.574595 2.499156 5.015373 0.000000 12.403987 13.086249 14.286502 12.573149 10.392377 4.910739 10.043716 12.285181 10.742834 12.933092 13.047546 8.657310 5.976857 8.421586 7.697631 7.181509 6.312130 4.680436 3.448770 3.924810 2.173830 3.442602 1.095460 2.181372 14.131447 12.845180 12.844810 10.720473 9.345820 8.163748 7.251870 5.667883 13.558088 5.019323 2.522882 4.348812 0.000000 11.803809 12.359982 13.805231 12.528093 9.983069 6.124807 9.993123 12.033778 10.494532 12.412883 12.843551 8.706949 6.382627 8.739942 7.592481 7.688320 6.348695 5.436912 3.935082 3.442207 3.439626 2.179908 2.182595 1.095800 13.898874 12.844363 12.506769 10.769726 9.733329 7.848077 7.984228 5.545986 13.507602 4.342913 4.355802 2.511212 2.513686 0.000000 0.6279462 0.0790142 0.0745509 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= 252 253 253 253 253 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 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= 14878 NPrTT= 77574 LenC2= 11476 LenP2D= 36081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.76D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 251 251 251 251 251 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1234.20040255259 -1233.97612233913 0.224280213451 -1234.48230332630 -0.506180987167 -1234.53460802486 -0.052304698556 -1234.67378893651 -0.139180911656 -1234.68092068065 -0.007131744134 -1234.68261524990 -0.001694569250 -1234.68301680544 -0.000401555545 -1234.68305766980 -0.000040864360 -1234.68313096334 -0.000073293535 -1234.68313031568 0.000000647657 -1234.68313146908 -0.000001153400 -1234.68313153052 -0.000000061435 -1234.68313159743 -0.000000066917 -1234.68313160205 -0.000000004616 -1234.68313160226 -0.000000000211 -1234.68313160219 0.000000000068 -1234.68313160222 -0.000000000027 -1234.68313160 18 1.230896837926e+03 -6.855210152420e+03 2.409609075160e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644815. IVT= 237314 IEndB= 237314 NGot= 939524096 MDV= 289611702 LenX= 289611702 LenY= 289539437 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.45244813e-02 1.68766798e+00 2.06250408e+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 9 9 9 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 0.004752771 -0.029118695 -0.034515920 -0.024821438 -0.027867796 0.044986501 0.051050661 0.009288063 0.019321152 -0.007237125 0.003575725 -0.025046600 -0.010818634 0.007629249 -0.033756559 -0.004497291 -0.045501636 -0.012609239 0.000867362 0.002790566 0.005319519 0.005082408 0.017109230 0.004901821 0.002505712 -0.010162003 0.023498504 -0.023470385 0.023203400 -0.016971752 -0.003451575 0.001929597 0.010957547 0.031560550 0.010740200 -0.008566880 0.004669188 0.008623230 0.002333427 -0.007420033 -0.006762636 0.016652033 -0.020873546 0.000958858 -0.027826721 0.001733476 -0.002185936 0.011410071 0.000386470 0.001278243 -0.003468871 -0.028630082 0.008977252 0.001838725 0.044747700 -0.022357747 -0.004216933 0.000998735 0.031853647 0.008880275 -0.034139652 -0.005439970 -0.003062738 0.002696372 0.013976974 0.003954311 -0.011120009 -0.006451602 -0.002258907 -0.008604836 0.010509958 0.002497675 0.005772118 -0.000977935 0.002302388 -0.003185080 0.001091916 -0.004230684 -0.002197776 -0.000382143 0.007407372 0.002763154 -0.001207740 0.002738631 0.004202673 -0.000725916 0.005579544 0.011775745 0.002850356 0.000216658 -0.003695551 -0.001894108 0.003689260 -0.002911587 0.000402472 -0.004322227 0.017929816 0.004920200 0.002622931 0.008060074 -0.003434144 -0.000679716 0.005613222 -0.006588015 -0.001551270 0.000992904 0.006305843 0.001711170 -0.006204379 -0.001576491 -0.000736669 -0.004882134 0.004619533 0.001002170 0.051050661 0.015021169 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1234.74011381825 -1234.74012789685 -0.000014078608 -1234.74012501887 0.000002877983 -1234.74012818748 -0.000003168611 -1234.74012827406 -0.000000086580 -1234.74012827866 -0.000000004593 -1234.74012827906 -0.000000000407 -1234.74012827906 0.000000000005 -1234.74012827911 -0.000000000057 -1234.74012828 9 1.229008153420e+03 -6.764041336395e+03 2.365470653944e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644815. IVT= 237314 IEndB= 237314 NGot= 939524096 MDV= 289611702 LenX= 289611702 LenY= 289539437 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= 36046 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.325478 -24.325249 -24.324035 -18.821824 -18.769032 -18.750550 -14.065263 -10.170756 -10.037108 -10.031770 -9.988626 -9.976518 -9.926902 -9.925754 -9.924887 -9.924472 -9.924271 -9.922209 -9.920254 -9.919972 -9.917766 -9.917698 -9.916366 -9.914729 -1.211614 -1.136131 -1.132409 -1.000779 -0.977705 -0.944163 -0.890239 -0.794002 -0.786627 -0.762913 -0.715291 -0.695819 -0.692079 -0.685090 -0.666517 -0.637010 -0.599396 -0.582712 -0.573260 -0.555537 -0.548167 -0.544190 -0.534105 -0.531995 -0.510444 -0.504818 -0.488487 -0.475961 -0.443522 -0.436527 -0.422393 -0.414118 -0.412762 -0.409693 -0.407454 -0.405541 -0.396542 -0.394785 -0.394116 -0.386476 -0.383637 -0.382436 -0.378305 -0.373800 -0.367439 -0.364695 -0.361175 -0.356201 -0.346792 -0.342268 -0.339283 -0.324577 -0.323303 -0.311398 -0.307836 -0.289956 -0.281037 -0.245055 -0.237854 -0.236859 -0.235615 -0.218928 -0.201738 -0.106221 -0.072332 -0.055619 -0.045656 -0.038045 -0.016433 0.008403 0.018780 0.023848 0.033566 0.071303 0.081979 0.084878 0.094660 0.101342 0.103407 0.106806 0.107694 0.123565 0.131378 0.138190 0.140928 0.145216 0.148331 0.150113 0.153376 0.160766 0.167320 0.172282 0.179916 0.192175 0.198837 0.207093 0.208223 0.211778 0.215474 0.231616 0.236822 0.244293 0.248882 0.260209 0.264147 0.270536 0.273410 0.282153 0.283841 0.287736 0.290094 0.301256 0.311717 0.318511 0.325045 0.330899 0.332819 0.335980 0.344904 0.350792 0.354371 0.355767 0.363877 0.366364 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-0.26940 0.23264 1.17433 0.81406 0.74550 0.57607 0.93339 0.90799 0.78851 0.17047 0.08978 0.25893 1.17434 0.81404 0.74938 0.56500 0.91354 0.94924 0.76695 0.02688 0.15997 0.23513 1.17440 0.81399 0.75496 0.56181 0.91753 0.95494 0.73302 0.05157 0.17510 0.21096 1.17440 0.81390 0.75259 0.58998 0.93341 0.93292 0.73936 0.08766 0.10725 0.23546 1.17459 0.81369 0.78614 0.40999 0.92842 0.83791 0.71070 0.06115 0.09313 0.18117 1.17437 0.81387 0.75339 0.45695 0.89510 0.84699 0.86045 -0.07314 0.03386 -0.05624 1.17440 0.81397 0.75432 0.56512 0.92143 0.82510 0.85908 0.17968 0.13704 0.14199 1.17441 0.81400 0.75560 0.56060 0.88560 0.84939 0.86736 0.06164 0.16907 0.22221 1.17441 0.81414 0.75502 0.52602 0.89136 0.84567 0.86908 -0.00897 0.18843 0.18159 1.17441 0.81413 0.75480 0.53442 0.91577 0.83643 0.85381 0.14961 0.09493 0.10370 1.17444 0.81414 0.75835 0.53672 0.90719 0.84142 0.84487 0.10357 0.16564 0.08344 0.50733 0.26136 0.50550 0.24427 0.50155 0.21661 0.47750 0.14484 0.51424 0.25285 0.50572 0.18854 0.51026 0.21479 0.51458 0.21488 0.47376 0.14062 0.51534 0.21679 0.51117 0.21756 0.51539 0.25203 0.51539 0.25190 0.51542 0.25133 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 F F F 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 -0.142216 -0.133640 -0.177836 -0.497633 -0.225096 -0.229678 -0.425520 0.003858 0.143213 0.397735 -0.703616 0.487343 0.316350 -0.459018 -0.354463 -0.348273 -0.366935 0.003113 0.294394 -0.372129 -0.359902 -0.236739 -0.232031 -0.229779 0.231309 0.250231 0.281838 0.377661 0.232910 0.305749 0.274952 0.270539 0.385628 0.267870 0.271277 0.232580 0.232707 0.233247 0.00000 1.03618668e+00 4.11124122e-02 -2.84533374e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6337 0.1045 -0.7232 2.7332 -109.0026 -143.3745 -143.7083 -24.4282 -14.4803 -3.6960 23.0259 -11.3461 -11.6798 -24.4282 -14.4803 -3.6960 56.8744 -108.5493 -120.8712 24.8404 24.3335 -97.0168 -13.8220 -25.6465 -25.5689 -22.3057 -12688.5291 -1518.4387 -1009.8853 -1070.2581 -865.3084 -581.9536 -282.9100 -713.6935 -252.1708 -2732.0703 -2703.9895 -425.9719 -109.1444 -318.1496 -190.5721 0 -1234.7401283 6.127E-9 5.428E-5 17.1191747,-8.4355177,-8.683657,-18.1617501,-10.7657731,-2.7478979 C01 [X(C17H14F3N1O3)] 1.0361867 0.0411124 -0.2845334 @ -0.000008390 -0.000009222 -0.000007027 0.000007938 0.000008853 -0.000040077 0.000071760 -0.000038047 -0.000016724 -0.000060658 0.000153724 -0.000017330 0.000023311 -0.000130399 -0.000021078 0.000024413 0.000058105 0.000061368 0.000141826 -0.000039968 -0.000013462 0.000087838 -0.000273438 -0.000028418 -0.000038365 0.000255423 0.000099595 -0.000161063 0.000042398 0.000053882 -0.000026844 0.000009887 -0.000040164 -0.000028523 -0.000033067 0.000016905 0.000018023 -0.000029911 0.000031823 0.000020153 0.000018926 0.000014411 -0.000019685 -0.000002880 -0.000036111 -0.000040992 0.000017321 -0.000027499 0.000029995 0.000028248 0.000007285 -0.000002354 -0.000090124 -0.000093659 -0.000077568 0.000022913 -0.000036163 -0.000003437 0.000008391 0.000038409 0.000063666 -0.000018457 0.000017177 0.000019508 0.000003588 0.000004515 -0.000014840 0.000012836 0.000009593 -0.000006973 -0.000009516 -0.000010817 0.000005844 0.000031580 0.000004849 -0.000007992 -0.000009677 0.000022964 0.000047002 0.000034980 0.000014793 -0.000080069 0.000010925 -0.000006309 -0.000000664 -0.000005619 -0.000000142 -0.000009287 -0.000001872 0.000012857 0.000006744 -0.000004143 -0.000004040 0.000002832 -0.000005567 -0.000008073 0.000045293 -0.000013192 0.000004209 -0.000013212 -0.000001750 -0.000001342 -0.000008861 0.000005410 -0.000007381 -0.000005067 -0.000003302 0.000003331 0.000001492 -0.000000435 -0.000005232 -0.000002796 -0.000002922 0.000003081 323.18200959999973 AuxInfo=1/0/N:11,24,22,23,20,21,16,17,14,15,19,13,12,18,9,8,10,1,2,3,7,6,5,4/E:(3,4)(5,6)(7,8)(9,10)(18,19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.1,23.1/rA:38FFFOO1O1NCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s4;s5s7s8;s1s2s3s8;s8;s7;;s12;s12;s13s14;s13s15;s6s13;s18;s19;s19;s20;s21;s22s23;s11;s11;s11;s7;s14;s15;s16;s17;s4;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000177852 EM64L-G09RevD.01 14-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H14F3NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 323.18200959999973 0 1 AuxInfo=1/0/N:11,24,22,23,20,21,16,17,14,15,19,13,12,18,9,8,10,1,2,3,7,6,5,4/E:(3,4)(5,6)(7,8)(9,10)(18,19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.1,23.1/rA:38FFFOO1O1NCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s4;s5s7s8;s1s2s3s8;s8;s7;;s12;s12;s13s14;s13s15;s6s13;s18;s19;s19;s20;s21;s22s23;s11;s11;s11;s7;s14;s15;s16;s17;s4;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26804.inp" -scrdir="/scratch/" chk=000177852-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 000177852 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 19 19 19 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 18.9984033 18.9984033 18.9984033 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 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000345 0.000074 0.076967 0.025352 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.614535e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1934.8223514520 268 632 268 87 87 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 0 323.18200959999973 AuxInfo=1/0/N:11,24,22,23,20,21,16,17,14,15,19,13,12,18,9,8,10,1,2,3,7,6,5,4/E:(3,4)(5,6)(7,8)(9,10)(18,19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.1,23.1/rA:38FFFOO1O1NCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s4;s5s7s8;s1s2s3s8;s8;s7;;s12;s12;s13s14;s13s15;s6s13;s18;s19;s19;s20;s21;s22s23;s11;s11;s11;s7;s14;s15;s16;s17;s4;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.264752 0.000000 2.270943 2.271044 0.000000 2.908558 3.700345 2.762349 0.000000 3.555538 3.109516 4.474935 3.617990 0.000000 9.151528 10.319597 10.862966 8.705332 7.732748 0.000000 3.319054 4.237788 4.536376 2.549943 2.363853 6.429348 0.000000 2.471041 2.478906 2.437886 1.466685 2.453942 8.877955 2.458858 0.000000 2.892014 3.091376 3.797576 2.439107 1.263402 7.540073 1.378233 1.565586 0.000000 1.406541 1.400085 1.430856 2.433145 3.133119 9.710765 3.418778 1.558033 2.547029 0.000000 3.797249 2.899985 3.006960 2.500388 2.933247 9.824223 3.622444 1.536963 2.547768 2.538962 0.000000 4.390685 5.367498 5.889492 3.920566 3.018741 5.059003 1.417824 3.842522 2.516916 4.701416 4.903261 0.000000 6.928650 7.959845 8.669346 6.711192 5.388169 2.400873 4.262666 6.676998 5.262624 7.440509 7.651938 2.846297 0.000000 5.199823 6.529738 6.713568 4.518749 4.417586 4.228397 2.426210 4.839597 3.750000 5.681275 5.972480 1.424025 2.455083 0.000000 5.097715 5.686540 6.680905 5.019212 2.944605 4.829899 2.494867 4.587865 3.049547 5.351343 5.447157 1.420546 2.467934 2.459970 0.000000 6.419868 7.723148 8.062929 5.917206 5.411540 2.845835 3.718383 6.170919 4.955101 6.975442 7.253282 2.449439 1.422352 1.401210 2.833564 0.000000 6.333750 7.028769 8.036296 6.307671 4.303604 3.664838 3.762364 5.979235 4.453170 6.710662 6.835729 2.442013 1.420766 2.817022 1.408496 2.442663 0.000000 8.366622 9.410568 10.157945 8.185978 6.805249 1.273726 5.760065 8.176114 6.750834 8.925537 9.123446 4.344925 1.500597 3.805769 3.861181 2.506375 2.572385 0.000000 9.077243 9.963715 10.971432 9.229909 7.367991 2.404116 6.715708 9.032860 7.531713 9.661321 9.943490 5.314757 2.611257 5.040348 4.508101 3.852395 3.111049 1.503907 0.000000 8.621021 9.433851 10.626245 9.204228 7.050518 3.654637 6.681898 8.848917 7.340653 9.276460 9.802129 5.369079 3.113224 5.345171 4.415408 4.376254 3.161473 2.568761 1.421501 0.000000 10.474918 11.297458 12.328458 10.506582 8.601645 2.857802 8.002647 10.320488 8.809187 11.014923 11.153631 6.595736 3.840558 6.267782 5.767384 5.010064 4.359445 2.507221 1.421524 2.451409 0.000000 9.658053 10.332068 11.690203 10.440195 8.033436 4.815714 7.925473 9.976559 8.460740 10.314656 10.879278 6.663111 4.509859 6.734081 5.603270 5.788507 4.413570 3.854192 2.457340 1.412270 2.825539 0.000000 11.338462 12.049757 13.249729 11.597764 9.414663 4.243889 9.060004 11.294198 9.753952 11.895396 12.101448 7.679638 5.035603 7.483413 6.712585 6.278808 5.330442 3.812239 2.457284 2.829351 1.408498 2.449781 0.000000 10.971576 11.609522 12.959081 11.570293 9.161500 5.055898 9.028428 11.140589 9.600341 11.578884 11.977711 7.711205 5.308847 7.686491 6.644646 6.608499 5.354735 4.341281 2.839284 2.449800 2.446829 1.414137 1.416504 0.000000 4.087114 3.086660 2.645810 2.846205 3.952427 10.820463 4.524610 2.193147 3.517186 2.731061 1.104381 5.871385 8.666053 6.860537 6.497026 8.186690 7.892198 10.148170 10.994137 10.835110 12.221513 11.912902 13.176954 13.036703 0.000000 4.615674 3.960539 3.928293 2.689265 3.264439 9.511231 3.655840 2.160972 2.829974 3.486717 1.102535 4.828378 7.470391 5.800872 5.403230 7.041207 6.727233 8.902423 9.801067 9.810499 10.939203 10.933339 11.946276 11.945623 1.797108 0.000000 4.104585 2.681282 3.538707 3.437436 2.594676 9.996493 3.999770 2.175647 2.716221 2.856656 1.101354 5.133661 7.750476 6.360539 5.395106 7.549648 6.767318 9.192004 9.866313 9.627683 11.054166 10.604880 11.904451 11.699663 1.798102 1.788988 0.000000 3.272556 4.503235 4.271409 1.953749 3.213663 6.776624 1.028984 2.461336 2.026612 3.416020 3.713678 2.104126 4.798419 2.573352 3.398875 3.971157 4.545915 6.260343 7.344620 7.393816 8.622821 8.685704 9.747300 9.777915 4.447076 3.707648 4.338681 0.000000 5.118900 6.652532 6.459815 4.141503 4.916946 4.891441 2.635987 4.784434 4.011488 5.618599 5.969610 2.187040 3.447978 1.097058 3.453051 2.168937 3.914076 4.674850 5.986162 6.332430 7.176055 7.727543 8.429492 8.673278 6.738468 5.780141 6.530380 2.331479 0.000000 4.940335 5.106524 6.402859 5.057586 2.229966 5.788573 2.743497 4.322151 2.765740 5.016309 4.998131 2.177498 3.459379 3.447133 1.091372 3.924780 2.181654 4.750345 5.178518 4.904473 6.386979 5.920759 7.187627 6.986476 6.064737 5.045222 4.746376 3.760302 4.352043 0.000000 7.190441 8.646384 8.804613 6.581388 6.451795 2.525849 4.601093 7.010328 5.904441 7.807830 8.118957 3.448151 2.167278 2.176449 3.927768 1.094564 3.427776 2.671479 4.108497 4.819315 5.101312 6.204744 6.425841 6.898021 9.005698 7.864075 8.496576 4.673733 2.512087 5.018895 0.000000 7.040971 7.505307 8.743351 7.177171 4.727270 4.000014 4.648523 6.689171 5.127515 7.367484 7.425306 3.428169 2.182132 3.911178 2.159651 3.437994 1.094572 2.806889 2.815581 2.683474 3.932158 3.727289 4.697956 4.614966 8.503226 7.335885 7.210019 5.510221 5.008212 2.497388 4.334165 0.000000 3.269298 3.923493 2.437047 0.990020 4.422481 9.626774 3.538660 2.038214 3.323505 2.653047 2.691799 4.904198 7.678205 5.433566 6.006436 6.833564 7.297419 9.144888 10.207860 10.178951 11.484464 11.411658 12.583139 12.552555 2.635643 2.936042 3.723882 2.891955 4.955334 6.011190 7.439753 8.164572 0.000000 7.601271 8.475836 9.655664 8.366238 6.265144 3.980736 5.886972 7.989544 6.518048 8.315108 9.016221 4.649158 2.827807 4.726657 3.752927 3.955937 2.702518 2.801574 2.185413 1.094969 3.445950 2.173933 3.923895 3.439300 10.017902 9.110034 8.857420 6.597745 5.699628 4.231479 4.530462 2.430022 9.327003 0.000000 10.954583 11.821136 12.720603 10.716959 9.044004 2.546409 8.279264 10.640441 9.165094 11.448557 11.437079 6.871906 4.088580 6.399083 6.175645 5.088162 4.796419 2.670558 2.166892 3.434490 1.095032 3.920160 2.186377 3.447348 12.500820 11.126620 11.405632 8.825838 7.228839 6.871027 5.019547 4.508106 11.680022 4.338905 0.000000 9.552579 10.153422 11.624040 10.622908 8.081902 5.769055 8.167566 10.062208 8.582879 10.247139 10.977141 7.006943 5.178526 7.211656 5.920344 6.407415 4.900974 4.739829 3.448174 2.175267 3.920904 1.095499 3.443225 2.179725 11.979952 11.134735 10.639482 8.956383 8.197138 6.102663 6.898645 4.202289 11.574596 2.499156 5.015374 0.000000 12.403987 13.086250 14.286502 12.573149 10.392378 4.910739 10.043717 12.285181 10.742834 12.933092 13.047547 8.657310 5.976858 8.421586 7.697631 7.181510 6.312131 4.680437 3.448770 3.924811 2.173830 3.442603 1.095459 2.181372 14.131448 12.845180 12.844811 10.720473 9.345820 8.163748 7.251870 5.667883 13.558088 5.019323 2.522883 4.348813 0.000000 11.803808 12.359981 13.805231 12.528093 9.983069 6.124806 9.993123 12.033778 10.494532 12.412883 12.843551 8.706948 6.382627 8.739941 7.592481 7.688320 6.348695 5.436912 3.935082 3.442207 3.439625 2.179908 2.182595 1.095800 13.898874 12.844362 12.506768 10.769725 9.733328 7.848077 7.984228 5.545986 13.507602 4.342913 4.355802 2.511212 2.513686 0.000000 C17H14F3NO3 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 0 323.18200959999973 AuxInfo=1/0/N:11,24,22,23,20,21,16,17,14,15,19,13,12,18,9,8,10,1,2,3,7,6,5,4/E:(3,4)(5,6)(7,8)(9,10)(18,19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,22.1,23.1/rA:38FFFOO1O1NCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s4;s5s7s8;s1s2s3s8;s8;s7;;s12;s12;s13s14;s13s15;s6s13;s18;s19;s19;s20;s21;s22s23;s11;s11;s11;s7;s14;s15;s16;s17;s4;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6279462 0.0790142 0.0745509 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= 14878 NPrTT= 77574 LenC2= 11476 LenP2D= 36081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.76D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 251 251 251 251 251 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1234.27251634860 -1233.26995271352 1.002563635082 -1234.07877011972 -0.808817406200 -1234.40241382181 -0.323643702091 -1234.68859195220 -0.286178130390 -1234.73014251954 -0.041550567346 -1234.73650780303 -0.006365283489 -1234.73960264853 -0.003094845500 -1234.73992275873 -0.000320110200 -1234.73997168669 -0.000048927963 -1234.73998997120 -0.000018284504 -1234.73999648400 -0.000006512798 -1234.74015436186 -0.000157877867 -1234.74015368196 0.000000679901 -1234.74015476108 -0.000001079114 -1234.74015484488 -0.000000083803 -1234.74015489416 -0.000000049282 -1234.74015489690 -0.000000002738 -1234.74015489702 -0.000000000125 -1234.74015489705 -0.000000000027 -1234.74015489703 0.000000000022 -1234.74015490 21 1.229008077397e+03 -6.764041311363e+03 2.365470727616e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645255. IVT= 237754 IEndB= 237754 NGot= 939524096 MDV= 289611262 LenX= 289611262 LenY= 289538997 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= 36046 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659418999. 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= 36046 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= 1.57D-14 1.00D-09 XBig12= 7.41D+02 1.90D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 1.62D+02 2.18D+00. 114 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 5.67D-01 6.36D-02. 114 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 3.91D-04 2.11D-03. 99 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 8.36D-08 2.08D-05. 16 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 8.21D-12 2.22D-07. 3 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 2.44D-15 5.70D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 574 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 346.289 11.022 197.670 1.578 -12.372 119.131 553.325 -17.797 454.071 -7.508 -51.057 210.469 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3446.700S 2017-09-14T12:15:19.000+02:00 -24.32548 -24.32523 -24.32403 -18.82182 -18.76904 -18.75055 -14.06526 -10.17076 -10.03711 -10.03176 -9.98862 -9.97651 -9.92690 -9.92575 -9.92488 -9.92447 -9.92428 -9.92221 -9.92026 -9.91998 -9.91776 -9.91771 -9.91637 -9.91474 -1.21161 -1.13613 -1.13240 -1.00078 -0.97771 -0.94416 -0.89024 -0.79401 -0.78663 -0.76291 -0.71529 -0.69582 -0.69208 -0.68510 -0.66651 -0.63701 -0.59939 -0.58271 -0.57326 -0.55554 -0.54817 -0.54419 -0.53410 -0.53199 -0.51045 -0.50482 -0.48848 -0.47596 -0.44352 -0.43653 -0.42239 -0.41412 -0.41276 -0.40969 -0.40745 -0.40554 -0.39654 -0.39478 -0.39411 -0.38647 -0.38364 -0.38243 -0.37830 -0.37380 -0.36744 -0.36469 -0.36117 -0.35620 -0.34679 -0.34226 -0.33929 -0.32458 -0.32331 -0.31140 -0.30784 -0.28995 -0.28103 -0.24505 -0.23786 -0.23686 -0.23562 -0.21893 -0.20174 -0.10622 -0.07233 -0.05562 -0.04566 -0.03804 -0.01643 0.00840 0.01878 0.02385 0.03358 0.07131 0.08198 0.08489 0.09465 0.10134 0.10341 0.10680 0.10770 0.12354 0.13138 0.13820 0.14095 0.14522 0.14834 0.15011 0.15338 0.16077 0.16733 0.17228 0.17994 0.19217 0.19886 0.20711 0.20823 0.21176 0.21548 0.23160 0.23683 0.24429 0.24889 0.26022 0.26415 0.27056 0.27342 0.28216 0.28384 0.28774 0.29009 0.30126 0.31173 0.31851 0.32502 0.33089 0.33287 0.33599 0.34490 0.35080 0.35436 0.35578 0.36389 0.36636 0.37104 0.37688 0.38108 0.38371 0.39259 0.39370 0.40371 0.40535 0.40728 0.42220 0.42778 0.42922 0.43963 0.44529 0.44931 0.45839 0.46474 0.48001 0.49160 0.49502 0.49972 0.50235 0.50855 0.52613 0.53652 0.56455 0.57445 0.58993 0.60193 0.60476 0.61181 0.61862 0.62518 0.63963 0.65144 0.66302 0.67263 0.68126 0.68779 0.71182 0.72012 0.75004 0.76375 0.76641 0.78934 0.79589 0.79965 0.81166 0.81428 0.83671 0.86169 0.88749 0.89389 0.90189 0.90697 0.91863 0.92503 0.93168 0.94160 0.94969 0.95673 0.96216 0.98090 0.98581 0.98847 1.01478 1.02986 1.03963 1.05081 1.07502 1.08437 1.09487 1.10071 1.10795 1.11570 1.12265 1.15470 1.15808 1.17014 1.17723 1.20823 1.21813 1.25104 1.26590 1.31835 1.33701 1.39365 1.43733 1.47267 1.48870 1.65995 1.66799 1.73133 1.86602 1.88795 2.11608 22.24305 22.27829 22.40547 22.46003 22.50684 22.54386 22.54874 22.55829 22.56370 22.59178 22.59620 22.63980 22.66567 22.68047 22.72172 22.76583 22.77119 31.48682 41.48847 41.54616 41.54864 52.91256 52.92650 53.01758 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 F F F 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 -0.142233 -0.133617 -0.177857 -0.497672 -0.225124 -0.229707 -0.425802 0.004099 0.143371 0.397657 -0.703820 0.487520 0.316440 -0.459184 -0.354345 -0.348278 -0.367065 0.003183 0.294364 -0.372170 -0.359856 -0.236720 -0.231961 -0.229812 0.231345 0.250228 0.281882 0.377674 0.232953 0.305702 0.274938 0.270568 0.385625 0.267860 0.271273 0.232585 0.232682 0.233273 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 F F F O O O N C C C C C C C C C C C C C C C C C -0.142233 -0.133617 -0.177857 -0.112047 -0.225124 -0.229707 -0.048128 0.004099 0.143371 0.397657 0.059635 0.487520 0.316440 -0.226231 -0.048643 -0.073339 -0.096497 0.003183 0.294364 -0.104310 -0.088583 -0.004135 0.000722 0.003460 0.00000 9.97039328e-01 2.13669287e-01 3.40330314e-01 3.46288528e+02 1.10220310e+01 1.97670225e+02 1.57789943e+00 -1.23721870e+01 1.19131153e+02 -3.3704 -1.4993 -0.0005 0.0009 0.0009 9.5949 20.6014 22.2470 40.3382 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 20.5171 22.2067 40.3336 49.3270 51.9057 66.5369 90.4542 106.2235 126.6126 146.6946 181.2882 196.2122 212.0466 221.7429 230.6995 262.0169 288.3490 289.2327 308.6418 319.0166 327.2687 349.9313 369.2107 388.8456 404.2750 418.1366 431.8565 449.4500 467.7527 501.9630 525.8669 538.0459 563.7658 606.7608 614.0373 629.9058 644.0054 680.3541 685.4943 701.5585 706.7624 750.9014 757.6395 788.0464 805.1649 839.8947 854.4819 862.0733 875.9819 880.7069 911.3855 919.5387 947.9411 979.4617 988.3012 989.2323 1001.9728 1005.9716 1006.5545 1009.4026 1027.0997 1062.0773 1065.1810 1084.3333 1087.4754 1124.8888 1132.5192 1151.7642 1163.4909 1174.5135 1187.2802 1195.4005 1204.7218 1269.5485 1286.8088 1309.1378 1318.9489 1324.2280 1375.1312 1383.1349 1392.7103 1421.3624 1433.1461 1465.7633 1472.9638 1476.7418 1494.9909 1516.9653 1539.6778 1584.3003 1589.6103 1607.6804 1618.2223 1634.2010 3005.7263 3106.6020 3123.5712 3124.9817 3128.2152 3138.2718 3149.1797 3153.6623 3159.3309 3163.6292 3169.3555 3193.8736 3445.3071 3578.2119 8.1915 7.2095 5.9175 6.2823 9.9372 5.2349 5.7485 5.6568 7.3467 7.0266 6.9152 5.0783 6.4318 3.8156 1.1942 3.9390 5.2667 1.9989 2.4420 4.0032 5.3512 6.2683 5.8393 7.0971 2.8531 3.0180 5.0340 5.8985 13.8446 4.7881 6.1640 6.1650 4.4150 6.3767 6.4777 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