Gaussian 09 GINC-KIMIK2098 CBGUSER 000154749 EM64L-G09RevD.01 1-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 274.2087999999998 0 1 AuxInfo=1/0/N:22,20,19,17,18,14,13,11,15,21,12,16,10,8,7,4,5,9,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:37OON2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s6;s3s7;s8;s4;s1s5;s7;s10s11;s9;s15;s8;s13s16;s10;s17;s2s16;s19s20;s11;s12;s12;s13;s14;s15;s17;s18;s19;s20;s21;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7452.inp" -scrdir="/scratch/" chk=000154749.chk nprocshared=8 mem=21GB #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 000154749 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 14 12 12 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 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 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 0 0 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 4 4 5 5 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 12 36 21 37 6 9 5 6 11 7 12 8 9 13 10 17 15 14 19 14 23 24 25 18 26 27 16 28 18 21 20 29 30 22 31 22 32 33 34 35 1.4182 0.9723 1.4224 0.9724 1.3531 1.3468 1.3993 1.4068 1.4003 1.3966 1.5039 1.4125 1.4015 1.4061 1.419 1.4115 1.3925 1.3962 1.4049 1.3895 1.0842 1.0932 1.0933 1.3916 1.0843 1.0879 1.3971 1.0892 1.3889 1.4914 1.3966 1.0886 1.0864 1.3929 1.0883 1.3886 1.0862 1.0952 1.0954 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 21 6 5 5 6 4 4 7 3 3 4 5 5 9 6 6 10 3 3 7 8 8 14 4 4 14 1 1 1 5 5 24 7 7 18 10 10 11 9 9 16 15 15 18 8 8 20 13 13 16 10 10 22 17 17 22 2 2 2 16 16 33 19 19 20 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 21 21 21 22 22 22 36 37 9 6 11 11 7 12 12 4 8 8 9 13 13 10 17 17 7 15 15 14 19 19 14 23 23 5 24 25 24 25 25 18 26 26 11 27 27 16 28 28 18 21 21 20 29 29 16 30 30 22 31 31 22 32 32 16 33 34 33 34 34 20 35 35 107.1538 108.287 121.1802 118.5357 120.6602 120.8041 120.7317 119.8943 119.374 120.2562 121.3357 118.4082 117.5375 121.9426 120.5199 120.5165 121.8363 117.6472 121.7588 120.1632 118.078 119.5769 120.1244 120.2986 120.4724 123.8602 115.6435 108.9181 109.5121 109.3049 113.482 113.2047 102.2094 120.3425 123.5735 116.0629 120.2218 120.8449 118.9322 121.6375 119.0475 119.3148 119.9449 119.9672 120.0878 121.6038 120.7237 117.6724 119.4771 119.6052 120.9161 120.8189 120.5684 118.6127 120.0147 119.9185 120.0668 109.3987 108.5311 108.746 111.4172 111.5023 107.1515 119.791 120.071 120.138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 36 36 36 37 37 37 9 9 6 6 6 6 11 11 5 5 11 11 5 5 6 6 4 4 12 12 4 4 4 7 7 7 3 3 4 4 5 5 13 13 5 5 9 9 6 6 17 17 6 6 10 10 3 3 7 7 8 8 19 19 8 8 14 14 4 4 23 23 7 7 26 26 9 9 28 28 15 15 21 21 15 15 15 18 18 18 8 8 29 29 10 10 31 31 17 17 32 32 1 1 1 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 12 12 12 21 21 21 6 6 9 9 5 5 5 5 6 6 6 6 11 11 11 11 7 7 7 7 12 12 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 17 17 17 17 15 15 15 15 14 14 14 14 19 19 19 19 14 14 14 14 18 18 18 18 16 16 16 16 18 18 18 18 21 21 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 22 5 24 25 16 33 34 4 8 7 15 7 12 7 12 3 8 3 8 14 23 14 23 9 13 9 13 1 24 25 1 24 25 10 17 10 17 3 15 3 15 18 26 18 26 14 19 14 19 20 29 20 29 16 28 16 28 11 27 11 27 22 31 22 31 10 27 10 27 16 30 16 30 18 21 18 21 13 30 13 30 2 33 34 2 33 34 22 32 22 32 20 35 20 35 19 35 19 35 -179.8702 55.4962 -55.7185 -49.5415 -171.2998 72.4553 -0.0172 179.9634 -0.0019 -179.9768 0.0092 179.9909 -179.9841 -0.0025 0.0134 -179.9678 -179.9933 0.0255 179.9656 1.8209 -0.0275 -178.1722 -0.0271 179.979 179.9912 -0.0028 -89.9996 32.2666 148.1868 89.9824 -147.7514 -31.8313 -179.9892 -0.0049 -0.0083 179.9761 0.0239 179.9993 -179.9821 -0.0067 -179.9824 -1.7233 0.0238 178.2829 -0.0071 179.9738 -179.9921 -0.0112 -179.9733 0.0139 0.0115 179.9987 179.9685 0.0929 -0.0072 -179.8829 0.0056 179.6257 -179.9753 -0.3551 -0.0027 -179.9938 179.9781 -0.0131 0.0116 -179.6158 178.3027 -1.3247 -0.0266 179.5257 -178.4121 1.1402 0.0043 -179.9762 179.8795 -0.101 0.0128 -179.5335 179.9933 0.447 89.9812 -150.0147 -30.3452 -89.9992 30.0048 149.6744 0.0023 179.9951 -179.9853 0.0075 0.0168 -179.9989 -179.9919 -0.0077 -0.0166 179.9992 179.9906 0.0064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 68403 LenC2= 11433 LenP2D= 37012. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 2.55D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00159 0.00423 0.01368 0.01578 0.01644 0.01923 0.01931 0.01938 0.01994 0.02042 0.02048 0.02072 0.02079 0.02095 0.02100 0.02101 0.02119 0.02145 0.02149 0.02167 0.02180 0.02186 0.02187 0.02196 0.02203 0.02214 0.02221 0.02241 0.02320 0.06472 0.06732 0.06863 0.07507 0.10923 0.11716 0.13758 0.13875 0.14560 0.15639 0.15951 0.16000 0.16000 0.16002 0.16005 0.16029 0.16111 0.16265 0.16385 0.21076 0.22003 0.22413 0.22475 0.22580 0.22611 0.23393 0.23716 0.24345 0.24670 0.24755 0.24899 0.24990 0.25005 0.25241 0.30116 0.31762 0.33108 0.34098 0.34299 0.34375 0.34552 0.34893 0.34975 0.35006 0.35051 0.35213 0.35262 0.35305 0.35471 0.35657 0.36592 0.38561 0.38816 0.39395 0.41150 0.42061 0.42564 0.43084 0.43954 0.43986 0.44832 0.45146 0.45507 0.45661 0.45835 0.46372 0.46613 0.47048 0.47132 0.48754 0.51911 0.52906 0.53018 0.54127 0.55113 RFO step: Lambda=-2.34331441D-08. 1 2 3 0.00089919 0.00000113 0.00000000 0.00000118 0.00000002 0.00000002 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.80115 1.87533 2.78948 1.87305 2.57002 2.59427 2.69040 2.75252 2.74091 2.70522 2.86227 2.77424 2.75477 2.72283 2.71467 2.69020 2.71354 2.73953 2.69664 2.60737 2.06613 2.09804 2.08905 2.62825 2.06823 2.07253 2.63365 2.07029 2.72249 2.87019 2.65281 2.06661 2.07021 2.65103 2.07215 2.69139 2.07019 2.08702 2.09695 2.07042 1.89753 1.89592 2.07178 2.07397 2.13840 2.07081 2.07541 2.08725 2.12029 2.13964 2.05543 2.08810 2.05864 2.17265 2.05186 2.08433 2.11641 2.08245 2.14575 2.04925 2.08818 2.08229 2.08194 2.11892 2.11701 2.07352 2.09175 1.88815 1.92247 1.92977 1.91165 1.93409 1.87792 2.11727 2.09139 2.07427 2.12341 2.06337 2.09631 2.11825 2.04001 2.12493 2.07719 2.12087 2.08512 2.10413 2.05661 2.12245 2.11332 2.10325 2.06656 2.10573 2.07732 2.10014 2.09890 2.09405 2.09024 1.96667 1.80174 1.94031 1.93886 1.92425 1.88745 2.09322 2.09709 2.09288 -3.11596 1.07823 -0.99509 -0.98500 -3.07810 1.18524 -0.01393 3.13355 0.01760 -3.12248 0.05065 -3.06800 -3.08777 0.07678 -0.02048 3.11512 3.11806 -0.02953 -3.11791 0.06937 0.02686 -3.06905 -0.04692 3.08530 3.07127 -0.07969 -1.32245 0.77334 2.84253 1.84270 -2.34469 -0.27551 -3.13571 0.00581 0.01160 -3.13007 0.01305 -3.13009 -3.11982 0.02022 3.13632 -0.02992 -0.01461 3.10233 0.00973 -3.14076 -3.13178 0.00090 3.13979 -0.00142 -0.00188 3.14009 3.13488 -0.00480 -0.00525 3.13826 -0.01316 3.11392 3.13753 -0.01857 0.00065 -3.13942 3.13315 -0.00692 -0.00551 -3.13233 3.08992 -0.03689 -0.00618 3.12374 -3.12335 0.00657 -0.01565 3.12939 3.12393 -0.01421 0.02164 -3.10852 -3.12333 0.02969 2.31453 -1.95662 0.13548 -0.82360 1.18844 -3.00264 0.00130 -3.14046 -3.14069 0.00074 -0.00125 -3.14157 3.13880 -0.00152 0.00028 3.14060 -3.14115 -0.00083 -0.00002 -0.00001 -0.00004 -0.00001 -0.00002 0.00002 -0.00003 -0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 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 0.00000 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 0.00001 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 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0.00003 0.00002 -0.00001 0.00011 -0.00001 -0.00008 -0.00007 0.00001 -0.00009 -0.00002 0.00005 -0.00007 0.00008 -0.00005 0.00002 0.00002 0.00000 0.00000 0.00005 0.00007 -0.00003 -0.00001 0.00015 0.00010 0.00013 0.00023 0.00018 0.00021 -0.00006 -0.00003 0.00006 0.00009 -0.00001 0.00006 -0.00003 0.00004 -0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00004 -0.00002 -0.00001 -0.00003 0.00002 0.00000 0.00000 0.00002 -0.00006 -0.00004 -0.00004 -0.00001 -0.00007 -0.00003 0.00001 0.00001 0.00004 0.00003 0.00005 0.00002 0.00005 0.00001 -0.00004 -0.00004 -0.00002 -0.00002 0.00004 0.00004 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00032 -0.00025 -0.00031 -0.00032 -0.00025 -0.00031 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00007 -0.00002 -0.00011 -0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00003 -0.00001 0.00003 0.00002 0.00008 0.00000 -0.00002 0.00001 -0.00001 0.00003 0.00000 -0.00002 -0.00001 0.00006 -0.00005 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00006 0.00007 0.00000 0.00003 -0.00007 0.00004 0.00004 -0.00027 0.00023 -0.00002 0.00003 -0.00001 -0.00006 0.00013 -0.00007 -0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00004 -0.00006 0.00010 -0.00005 -0.00007 0.00010 -0.00019 0.00015 0.00006 0.00004 0.00004 -0.00008 0.00001 -0.00003 0.00002 0.00003 -0.00006 0.00003 -0.00002 -0.00004 0.00006 -0.00001 -0.00002 0.00003 0.00001 -0.00004 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00004 0.00010 0.00000 -0.00004 -0.00007 -0.00003 0.00001 0.00000 -0.00002 0.00198 0.00229 0.00220 0.00047 0.00044 0.00041 0.00007 0.00013 -0.00004 -0.00006 -0.00017 -0.00013 -0.00023 -0.00019 0.00004 -0.00002 0.00010 0.00003 0.00006 0.00011 0.00000 0.00005 0.00020 0.00026 0.00015 0.00021 0.00295 0.00272 0.00276 0.00300 0.00276 0.00281 -0.00009 -0.00007 -0.00003 -0.00001 -0.00009 -0.00007 -0.00015 -0.00012 0.00010 0.00022 0.00015 0.00028 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00003 0.00004 0.00001 0.00002 0.00004 0.00003 0.00003 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00004 -0.00003 -0.00010 -0.00008 -0.00007 0.00005 -0.00019 -0.00007 0.00007 0.00007 0.00007 0.00006 -0.00005 -0.00017 -0.00004 -0.00017 -0.00014 -0.00002 -0.00012 -0.00014 -0.00002 -0.00013 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 2.80108 1.87532 2.78937 1.87304 2.57002 2.59428 2.69038 2.75249 2.74094 2.70521 2.86229 2.77426 2.75485 2.72283 2.71465 2.69021 2.71353 2.73956 2.69664 2.60735 2.06613 2.09810 2.08900 2.62826 2.06824 2.07253 2.63365 2.07029 2.72246 2.87023 2.65281 2.06661 2.07022 2.65103 2.07215 2.69140 2.07019 2.08702 2.09696 2.07042 1.89759 1.89599 2.07178 2.07399 2.13834 2.07085 2.07545 2.08699 2.12052 2.13962 2.05546 2.08809 2.05858 2.17277 2.05179 2.08432 2.11640 2.08247 2.14578 2.04922 2.08819 2.08231 2.08192 2.11892 2.11697 2.07346 2.09185 1.88810 1.92240 1.92987 1.91146 1.93424 1.87798 2.11731 2.09143 2.07419 2.12342 2.06334 2.09633 2.11827 2.03995 2.12496 2.07716 2.12084 2.08518 2.10412 2.05659 2.12248 2.11333 2.10321 2.06659 2.10573 2.07732 2.10014 2.09890 2.09407 2.09022 1.96672 1.80184 1.94032 1.93882 1.92418 1.88742 2.09323 2.09709 2.09286 -3.11397 1.08052 -0.99289 -0.98453 -3.07767 1.18565 -0.01386 3.13368 0.01756 -3.12254 0.05047 -3.06813 -3.08800 0.07659 -0.02043 3.11510 3.11816 -0.02950 -3.11784 0.06948 0.02686 -3.06899 -0.04672 3.08556 3.07142 -0.07949 -1.31951 0.77606 2.84529 1.84569 -2.34193 -0.27270 -3.13580 0.00574 0.01156 -3.13008 0.01296 -3.13016 -3.11997 0.02010 3.13642 -0.02970 -0.01446 3.10260 0.00973 -3.14075 -3.13181 0.00089 3.13979 -0.00144 -0.00186 3.14010 3.13491 -0.00475 -0.00524 3.13828 -0.01312 3.11395 3.13756 -0.01856 0.00065 -3.13941 3.13316 -0.00690 -0.00555 -3.13235 3.08983 -0.03697 -0.00625 3.12379 -3.12355 0.00650 -0.01558 3.12947 3.12399 -0.01415 0.02160 -3.10868 -3.12338 0.02953 2.31438 -1.95664 0.13535 -0.82374 1.18842 -3.00277 0.00129 -3.14046 -3.14069 0.00075 -0.00125 -3.14156 3.13880 -0.00151 0.00028 3.14059 -3.14116 -0.00085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000007 0.008072 0.000899 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.377355e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 4 4 5 5 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 12 36 21 37 6 9 5 6 11 7 12 8 9 13 10 17 15 14 19 14 23 24 25 18 26 27 16 28 18 21 20 29 30 22 31 22 32 33 34 35 1.4823 0.9924 1.4761 0.9912 1.36 1.3728 1.4237 1.4566 1.4504 1.4315 1.5146 1.4681 1.4578 1.4409 1.4365 1.4236 1.4359 1.4497 1.427 1.3798 1.0934 1.1102 1.1055 1.3908 1.0945 1.0967 1.3937 1.0956 1.4407 1.5188 1.4038 1.0936 1.0955 1.4029 1.0965 1.4242 1.0955 1.1044 1.1097 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 21 6 5 5 6 4 4 7 3 3 4 5 5 9 6 6 10 3 3 7 8 8 14 4 4 14 1 1 1 5 5 24 7 7 18 10 10 11 9 9 16 15 15 18 8 8 20 13 13 16 10 10 22 17 17 22 2 2 2 16 16 33 19 19 20 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 21 21 21 22 22 22 36 37 9 6 11 11 7 12 12 4 8 8 9 13 13 10 17 17 7 15 15 14 19 19 14 23 23 5 24 25 24 25 25 18 26 26 11 27 27 16 28 28 18 21 21 20 29 29 16 30 30 22 31 31 22 32 32 16 33 34 33 34 34 20 35 35 108.7203 108.6281 118.7043 118.8295 122.5216 118.6487 118.9123 119.5909 121.4834 122.5923 117.7675 119.6394 117.9516 124.4835 117.5628 119.4232 121.2612 119.3156 122.9425 117.4135 119.6439 119.3065 119.2861 121.4053 121.296 118.8037 119.8487 108.1832 110.1495 110.5679 109.5294 110.8153 107.5968 121.3105 119.828 118.8468 121.6625 118.2224 120.1098 121.3666 116.8837 121.7496 119.0141 121.5171 119.4684 120.5579 117.835 121.6072 121.0844 120.5075 118.4049 120.6493 119.0214 120.3292 120.2582 119.98 119.7618 112.6821 103.2321 111.1718 111.0883 110.2516 108.1429 119.9328 120.1543 119.9129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 36 36 36 37 37 37 9 9 6 6 6 6 11 11 5 5 11 11 5 5 6 6 4 4 12 12 4 4 4 7 7 7 3 3 4 4 5 5 13 13 5 5 9 9 6 6 17 17 6 6 10 10 3 3 7 7 8 8 19 19 8 8 14 14 4 4 23 23 7 7 26 26 9 9 28 28 15 15 21 21 15 15 15 18 18 18 8 8 29 29 10 10 31 31 17 17 32 1 1 1 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 12 12 12 21 21 21 6 6 9 9 5 5 5 5 6 6 6 6 11 11 11 11 7 7 7 7 12 12 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 17 17 17 17 15 15 15 15 14 14 14 14 19 19 19 19 14 14 14 14 18 18 18 18 16 16 16 16 18 18 18 18 21 21 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 5 24 25 16 33 34 4 8 7 15 7 12 7 12 3 8 3 8 14 23 14 23 9 13 9 13 1 24 25 1 24 25 10 17 10 17 3 15 3 15 18 26 18 26 14 19 14 19 20 29 20 29 16 28 16 28 11 27 11 27 22 31 22 31 10 27 10 27 16 30 16 30 18 21 18 21 13 30 13 30 2 33 34 2 33 34 22 32 22 32 20 35 20 35 19 35 19 -178.5311 61.778 -57.0142 -56.4366 -176.3623 67.9093 -0.7981 179.5394 1.0083 -178.9047 2.9018 -175.7833 -176.916 4.3989 -1.1732 178.4832 178.6517 -1.6919 -178.6428 3.9747 1.5391 -175.8433 -2.6881 176.7748 175.9711 -4.5661 -75.7711 44.3092 162.8649 105.5787 -134.3411 -15.7854 -179.6627 0.3328 0.6645 -179.34 0.748 -179.3409 -178.7526 1.1586 179.6981 -1.7145 -0.8371 177.7503 0.5576 -179.9526 -179.4379 0.0518 179.8968 -0.0814 -0.1078 179.9141 179.6152 -0.2749 -0.3008 179.8091 -0.754 178.4147 179.7674 -1.0639 0.0373 -179.8753 179.516 -0.3966 -0.3158 -179.4691 177.0396 -2.1137 -0.3541 178.9771 -178.955 0.3762 -0.8969 179.3011 178.9879 -0.8142 1.24 -178.1049 -178.9538 1.7013 132.6126 -112.1061 7.7623 -47.1886 68.0927 -172.0389 0.0746 -179.935 -179.9481 0.0423 -0.0716 -179.9985 179.8399 -0.0871 0.0158 179.9429 -179.9747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.2087999999998 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13232 0.85948 0.94583 0.90533 1.35290 1.03796 1.06915 0.50917 0.26378 0.33522 1.13229 0.85954 0.94551 0.88792 1.13851 1.33232 0.99374 0.38212 0.51871 0.22813 1.15960 0.83038 0.87404 0.74759 0.93924 1.18099 0.84785 -0.16423 0.30963 0.27278 1.17422 0.81366 0.75768 0.39626 0.94574 0.94111 0.78648 -0.12689 -0.18170 0.21021 1.17430 0.81364 0.75494 0.40316 0.94353 0.91321 0.75800 -0.12839 -0.18159 0.20389 1.17425 0.81358 0.76612 0.35296 0.92488 0.92217 0.78525 -0.00436 0.27810 0.21885 1.17422 0.81365 0.75797 0.40852 0.94417 0.94101 0.78808 -0.13596 -0.14651 0.20628 1.17424 0.81365 0.75474 0.42662 0.92829 0.93653 0.78998 -0.18718 -0.11367 0.20899 1.17424 0.81367 0.76920 0.30823 0.90723 0.94532 0.79360 0.05805 0.07064 0.20665 1.17426 0.81373 0.75928 0.39455 0.93817 0.93898 0.77770 -0.26681 -0.19687 0.19787 1.17429 0.81391 0.74789 0.57661 0.93076 0.95157 0.76547 0.04942 0.16151 0.24344 1.17423 0.81411 0.73268 0.72624 0.97824 0.90538 0.76784 0.26097 0.17854 0.05765 1.17432 0.81392 0.75157 0.55864 0.92599 0.95480 0.75802 0.02210 0.16127 0.23902 1.17433 0.81389 0.74989 0.57717 0.94918 0.93497 0.75196 0.24898 0.10379 0.24945 1.17433 0.81386 0.75068 0.55959 0.92840 0.94959 0.76319 0.05927 0.26052 0.24503 1.17435 0.81390 0.76015 0.37106 0.92760 0.92796 0.76148 -0.21980 -0.18690 0.24218 1.17436 0.81394 0.75512 0.54640 0.95080 0.93642 0.73519 0.12679 0.14484 0.21905 1.17434 0.81394 0.75131 0.56348 0.95178 0.92988 0.75532 0.20610 0.07577 0.23781 1.17433 0.81395 0.75159 0.55133 0.93130 0.93980 0.76319 0.12273 0.15007 0.24852 1.17436 0.81407 0.75417 0.52013 0.92602 0.94771 0.75633 -0.04338 0.14897 0.24508 1.17428 0.81415 0.74064 0.66922 0.93146 0.94743 0.76348 0.17628 0.19821 0.05952 1.17437 0.81408 0.75594 0.52158 0.94712 0.93097 0.74997 0.12545 -0.01083 0.23742 0.52176 0.24488 0.52622 0.25998 0.52618 0.26070 0.52165 0.24486 0.51995 0.23736 0.51642 0.21056 0.51512 0.20141 0.51945 0.23201 0.52009 0.23402 0.52034 0.24354 0.51959 0.26678 0.52236 0.27945 0.52081 0.24380 0.49982 0.15155 0.49572 0.15716 -1.8246 3.2587 1.9657 4.2205 -124.5611 -102.5819 -134.0060 8.0259 8.1587 3.8677 -4.1781 17.8011 -13.6230 8.0259 8.1587 3.8677 -184.1132 74.1305 -3.5945 -11.3680 45.1284 45.7247 4.2349 -9.1507 5.1176 -8.5773 -7560.5748 -2001.0923 -256.1339 433.4664 347.6732 180.6291 -19.4511 -28.6813 10.5761 -1605.4282 -1379.7236 -502.4765 -75.3947 19.6021 -20.7700 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 0 274.2087999999998 AuxInfo=1/0/N:22,20,19,17,18,14,13,11,15,21,12,16,10,8,7,4,5,9,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:37OON2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s6;s3s7;s8;s4;s1s5;s7;s10s11;s9;s15;s8;s13s16;s10;s17;s2s16;s19s20;s11;s12;s12;s13;s14;s15;s17;s18;s19;s20;s21;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.853352 0.000000 5.090986 5.995966 0.000000 3.137282 7.443104 2.470883 0.000000 2.427474 6.548214 2.877547 1.423701 0.000000 4.469892 7.159172 1.359994 1.456570 2.479603 0.000000 3.438287 5.146193 2.487227 2.459055 1.431543 2.818994 0.000000 5.529629 8.389424 2.421804 2.528201 3.820638 1.468065 4.287044 0.000000 4.671718 4.853403 1.372829 2.804087 2.476028 2.351102 1.457764 3.684209 0.000000 5.541998 9.637338 3.729145 2.894180 4.317549 2.508170 5.150973 1.436540 4.858826 0.000000 3.217740 8.851395 3.764276 1.450428 2.520118 2.500222 3.809337 2.878225 4.251344 2.470885 0.000000 1.482306 7.330801 4.390433 2.539835 1.514648 3.869775 2.570652 5.066338 3.884461 5.246892 2.954519 0.000000 3.829247 4.325229 3.760875 3.812777 2.541851 4.254288 1.440858 5.721399 2.478906 6.580543 5.056714 3.041720 0.000000 4.506797 9.807351 4.226821 2.467105 3.776361 2.867401 4.925482 2.490785 5.055424 1.449698 1.379761 4.332846 6.266326 0.000000 5.841807 3.659345 2.400377 4.239878 3.791117 3.648155 2.501540 4.820160 1.435944 6.114561 5.686192 5.070336 2.834975 6.446511 0.000000 6.062019 2.492980 3.688471 5.115194 4.313424 4.816345 2.883422 6.099084 2.467301 7.321830 6.552021 5.304028 2.465552 7.482159 1.393668 0.000000 6.845134 8.555608 2.840467 3.838330 4.999165 2.520105 5.167324 1.423593 4.213080 2.468371 4.301464 6.353130 6.541271 3.789542 5.022820 6.399726 0.000000 5.165302 2.988041 4.211371 4.924562 3.801847 5.046594 2.468449 6.467505 2.840130 7.508683 6.267990 4.431588 1.390810 7.387904 2.442452 1.440681 7.048672 0.000000 6.868427 10.843572 4.892680 4.321159 5.744466 3.810856 6.542887 2.470934 6.128398 1.426998 3.772974 6.639066 7.979049 2.508768 7.290737 8.563766 2.831608 8.854958 0.000000 7.933831 9.884189 4.244138 4.983525 6.252230 3.804617 6.537574 2.455474 5.616830 2.840996 5.140415 7.520705 7.927900 4.290549 6.392862 7.778086 1.403807 8.452230 2.447525 0.000000 7.515057 1.476130 4.941301 6.600317 5.832068 6.175690 4.401752 7.357959 3.869007 8.654952 8.044563 6.785373 3.842050 8.923070 2.542099 1.518839 7.456464 2.556431 9.827040 8.780603 0.000000 7.945966 10.956738 5.100329 5.180696 6.568431 4.313214 7.132196 2.845241 6.444649 2.458741 4.929496 7.645923 8.566348 3.790778 7.411934 8.764210 2.452349 9.269231 1.402865 1.424225 9.885959 0.000000 2.628654 9.254660 4.655794 2.197109 2.754314 3.486156 4.172694 3.970558 4.913827 3.459435 1.093351 2.584531 5.217845 2.144951 6.336751 7.034220 5.393588 6.534635 4.651790 6.203976 8.550551 5.896333 0.000000 2.136271 8.257982 4.840972 2.734151 2.156636 4.119238 3.362404 5.124613 4.538747 5.083112 2.733632 1.110237 3.947127 4.027435 5.790926 6.120947 6.466925 5.311187 6.405328 7.527055 7.602688 7.502520 2.191069 0.000000 2.137917 6.881269 4.896793 3.443862 2.169392 4.629745 2.679537 5.932109 4.114140 6.243486 4.024111 1.105478 2.608685 5.395847 5.075541 5.025753 7.140128 3.940829 7.648766 8.373384 6.423561 8.598264 3.661444 1.787959 0.000000 3.402658 4.977977 4.672018 4.212336 2.805403 4.946902 2.200606 6.403117 3.478234 7.089872 5.251283 2.716237 1.094460 6.562613 3.928843 3.449107 7.359208 2.144997 8.513149 8.717832 4.701159 9.232891 5.182195 3.635765 1.981182 0.000000 4.985870 10.851404 5.323058 3.462423 4.667677 3.963902 5.909240 3.472766 6.131576 2.192761 2.150540 4.969432 7.198284 1.096735 7.532260 8.539843 4.657594 8.376287 2.723652 4.913873 9.994456 4.121252 2.474368 4.520439 6.046478 7.393399 0.000000 6.758598 3.989735 2.574752 4.826888 4.639063 3.932383 3.474338 4.844456 2.164455 6.236944 6.231172 6.012368 3.929943 6.799347 1.095551 2.179313 4.728442 3.453315 7.265975 6.016048 2.787934 7.177760 7.001544 6.670822 6.103329 5.023936 7.895611 0.000000 7.117964 7.749328 2.469582 4.159330 5.091385 2.711387 4.950330 2.162509 3.767843 3.447265 4.923560 6.548266 6.220001 4.650963 4.306351 5.700010 1.093601 6.523735 3.924969 2.185365 6.619659 3.454470 6.000709 6.788661 7.210097 7.140953 5.600174 3.841743 0.000000 5.746869 2.724794 5.305841 5.915780 4.700745 6.125115 3.463613 7.554893 3.935245 8.568965 7.207537 5.089166 2.163667 8.381291 3.423359 2.185699 8.141690 1.095510 9.928035 9.544943 2.732851 10.362142 7.374513 5.976232 4.416999 2.475042 9.339958 4.349646 7.598847 0.000000 7.177496 11.789903 5.861705 4.945447 6.351663 4.686394 7.300087 3.460710 7.034775 2.181041 4.104012 7.052925 8.716580 2.728644 8.260170 9.493381 3.928125 9.683215 1.096532 3.445238 10.802049 2.173473 4.795981 6.704796 8.101586 9.153287 2.483127 8.297870 5.021430 10.737048 0.000000 8.928946 10.197021 4.893976 5.960157 7.164581 4.687477 7.304743 3.447509 6.243358 3.936481 6.211689 8.491818 8.647224 5.386042 6.825961 8.219042 2.169729 9.035804 3.437023 1.095496 9.075024 2.185751 7.283010 8.537383 9.299743 9.503166 5.992020 6.287340 2.524434 10.115973 4.347343 0.000000 8.025465 2.035921 5.560569 7.131446 6.301236 6.764714 4.894509 7.958719 4.472821 9.237829 8.563531 7.154475 4.221361 9.472490 3.223272 2.175698 8.070932 2.925907 10.417871 9.388961 1.104402 10.488278 9.034315 7.889642 6.679552 4.984429 10.535595 3.477394 7.239347 2.893587 11.383445 9.677631 0.000000 8.139468 2.143239 4.900305 6.875472 6.311655 6.222712 4.916503 7.246737 4.073187 8.616092 8.322108 7.425774 4.630933 9.059402 2.639884 2.169097 7.134752 3.473373 9.682394 8.385855 1.109656 9.586142 8.942972 8.211612 7.191889 5.583082 10.149739 2.424578 6.201553 3.801921 10.705138 8.557027 1.792834 0.000000 8.946930 11.976070 6.170073 6.249180 7.646935 5.408829 8.227813 3.940837 7.523159 3.452061 5.901370 8.686078 9.661790 4.676872 8.451109 9.815290 3.441905 10.353319 2.170847 2.187485 10.898211 1.095618 6.816041 8.498324 9.654309 10.325430 4.822365 8.159906 4.360004 11.447066 2.506940 2.514390 11.498810 10.549732 0.000000 0.992383 8.482286 6.046413 4.027876 3.290425 5.408051 4.264849 6.431785 5.574942 6.334491 3.930180 2.031328 4.451410 5.181941 6.699975 6.802361 7.776085 5.775224 7.620651 8.830920 8.221110 8.764488 3.138053 2.410358 2.384935 3.817290 5.512446 7.655382 8.079462 6.224965 7.832901 9.845593 8.669813 8.917180 9.739153 0.000000 7.559428 0.991175 5.799117 7.219302 6.385329 6.923281 5.036401 8.118965 4.721713 9.344732 8.596438 7.201797 4.324370 9.521507 3.623070 2.654724 8.287550 3.139403 10.531911 9.596138 2.023880 10.646993 9.005844 8.187238 6.850539 4.984826 10.551772 3.937921 7.508450 3.026712 11.467649 9.916706 2.870130 2.456292 11.656760 8.219629 0.000000 0.4817914 0.1704357 0.1282495 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= 242 242 242 242 242 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 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= 13203 NPrTT= 68403 LenC2= 11353 LenP2D= 36548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 2.65D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 241 241 241 241 241 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -936.667945297488 -936.775060442969 -0.107115145481 -936.937364678419 -0.162304235449 -936.955509263518 -0.018144585099 -936.964504589245 -0.008995325727 -936.967703181173 -0.003198591928 -936.967737563443 -0.000034382270 -936.967753695176 -0.000016131733 -936.967757488058 -0.000003792882 -936.967796564512 -0.000039076454 -936.967796584609 -0.000000020097 -936.967796766139 -0.000000181530 -936.967796906156 -0.000000140017 -936.967796947987 -0.000000041831 -936.967796949229 -0.000000001242 -936.967796949268 -0.000000000039 -936.967796949304 -0.000000000035 -936.967796949 17 9.341759791413e+02 -5.485964118903e+03 1.963487790194e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500327124. IVT= 209624 IEndB= 209624 NGot= 2818572288 MDV= 2326151665 LenX= 2326151665 LenY= 2326088724 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.17849652e-01 1.28206888e+00 7.73373036e-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 8 8 7 6 6 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 0.000590032 -0.001705851 -0.035066656 0.030532191 -0.002149911 -0.023026486 -0.021119933 -0.028980400 -0.001992482 0.020515058 0.020727262 0.001421271 -0.000258924 0.027210894 0.006110781 0.027455497 -0.009795369 0.001266882 0.001991980 0.029890345 0.001111803 -0.020048012 -0.027795256 -0.001766044 -0.010584879 -0.009410470 -0.002711909 -0.009135168 -0.014718719 -0.000450581 -0.046541122 0.013755657 -0.003043639 -0.000905556 -0.000063390 0.025037576 0.030163653 0.000578153 -0.001034659 0.020579459 0.037293159 0.001943688 0.023986462 -0.023755007 0.000454288 -0.011645828 -0.026822508 0.009227927 0.003170643 -0.014365126 -0.000226586 -0.003073296 0.032712269 0.000703924 -0.014440809 -0.005801498 -0.000725365 0.014372308 -0.012627267 0.000231620 -0.005611067 -0.004729483 0.018042500 -0.018920905 0.010081086 -0.000473719 0.007127778 0.004445740 0.000033759 -0.013301495 -0.002099487 0.006555700 0.011364543 -0.006389663 0.007636792 -0.004876429 0.006880662 -0.000160727 -0.005593338 0.001487275 -0.000244546 -0.003535147 -0.004307930 0.001464503 0.007053387 0.002487204 0.000349924 0.006360647 0.000503392 0.000129423 -0.001972997 0.005986944 0.000056708 -0.000278591 -0.006250516 -0.000203455 0.006083703 0.002527185 -0.001949811 -0.004996424 -0.006887311 0.008607494 -0.006559680 -0.001848510 -0.000349156 0.003191421 0.017545586 -0.005890459 -0.011139163 -0.003609142 -0.011070285 0.046541122 0.013849811 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -937.002847789744 -937.002883565664 -0.000035775920 -937.002882013089 0.000001552574 -937.002884257583 -0.000002244494 -937.002915036653 -0.000030779070 -937.002915135888 -0.000000099235 -937.002915190084 -0.000000054197 -937.002915384012 -0.000000193928 -937.002915414460 -0.000000030447 -937.002915415194 -0.000000000734 -937.002915415310 -0.000000000116 -937.002915415354 -0.000000000044 -937.002915415 12 9.323644970489e+02 -5.416996352790e+03 1.930215577315e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500327124. IVT= 209624 IEndB= 209624 NGot= 2818572288 MDV= 2326151665 LenX= 2326151665 LenY= 2326088724 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.771500 -18.762833 -13.996704 -9.961653 -9.951035 -9.948403 -9.946509 -9.934248 -9.929874 -9.927466 -9.922923 -9.920455 -9.916820 -9.916505 -9.913774 -9.913305 -9.910666 -9.910177 -9.909992 -9.908899 -9.907590 -9.902150 -0.934890 -0.927921 -0.871635 -0.794883 -0.778948 -0.762517 -0.731945 -0.703259 -0.692337 -0.668165 -0.665263 -0.640805 -0.624945 -0.587563 -0.571856 -0.556353 -0.544880 -0.522387 -0.505870 -0.484552 -0.468133 -0.465606 -0.458341 -0.447917 -0.427212 -0.419496 -0.414471 -0.406483 -0.396114 -0.394067 -0.385670 -0.378760 -0.375793 -0.367500 -0.366411 -0.364214 -0.348946 -0.342842 -0.325707 -0.318599 -0.307143 -0.305705 -0.297291 -0.294821 -0.290003 -0.279324 -0.266150 -0.248915 -0.236399 -0.226837 -0.222071 -0.207760 -0.206449 -0.193730 -0.104155 -0.071700 -0.044792 -0.033485 -0.021649 0.006652 0.034251 0.046068 0.062099 0.082886 0.096392 0.101474 0.105826 0.107383 0.110271 0.118883 0.127128 0.129645 0.133115 0.139658 0.143573 0.154677 0.157261 0.161917 0.170283 0.176806 0.178507 0.184279 0.192375 0.204006 0.212200 0.219186 0.224030 0.229880 0.232951 0.241472 0.247236 0.253137 0.257717 0.262817 0.267681 0.278701 0.280275 0.288398 0.293101 0.298082 0.302323 0.304251 0.308655 0.319298 0.328202 0.339857 0.343790 0.344475 0.350188 0.352742 0.358969 0.362621 0.365060 0.367214 0.375283 0.376975 0.381648 0.383757 0.389994 0.394423 0.398924 0.402737 0.405843 0.411281 0.416040 0.429357 0.431969 0.436040 0.440737 0.445222 0.461429 0.463723 0.472453 0.487156 0.490469 0.494314 0.517852 0.528859 0.535827 0.544249 0.557065 0.573584 0.579974 0.587322 0.600868 0.607137 0.619184 0.633010 0.635098 0.641490 0.658165 0.661549 0.674558 0.688534 0.705690 0.717782 0.722839 0.732575 0.749200 0.762763 0.787764 0.803769 0.818234 0.829218 0.841627 0.851821 0.861961 0.877851 0.907509 0.924810 0.928379 0.948789 0.952263 0.965492 0.974362 0.984345 0.992348 1.008942 1.011633 1.022880 1.027353 1.042690 1.044451 1.074383 1.095435 1.113906 1.130680 1.138135 1.152384 1.187811 1.202011 1.220260 1.228419 1.242441 1.245273 1.277544 1.289910 1.321407 1.349226 1.385892 1.442170 1.446073 1.482064 1.538761 1.603099 1.660850 22.262590 22.430381 22.478190 22.523080 22.561335 22.576502 22.580080 22.591652 22.598117 22.631620 22.662632 22.687131 22.691953 22.731083 22.752534 22.772538 22.776337 22.791901 22.820024 31.582411 41.464630 41.469894 29.119194 29.119205 22.044783 15.958254 15.958720 15.952440 15.952984 15.953279 15.952800 15.952701 15.954714 15.953220 15.952391 15.953798 15.954313 15.953659 15.953580 15.955577 15.952946 15.954337 15.955624 15.953926 2.535830 2.536691 1.794879 1.497406 1.614631 1.578301 1.568831 1.651458 1.624920 1.690332 1.661796 1.664936 1.642255 1.548133 1.605035 1.480577 1.503317 1.512640 1.501601 1.308949 1.402174 1.479665 1.408807 1.424650 1.353174 1.407164 1.425288 1.231723 1.353797 1.289522 1.338425 1.212874 1.272534 1.371083 1.390473 1.556079 1.419054 0.985154 1.545702 1.475482 1.087410 1.561737 1.481644 1.405556 1.846423 2.068288 1.171888 1.199732 1.625046 2.006628 1.907235 1.345931 1.872467 1.324479 1.538413 1.447786 1.493105 1.456321 1.551271 1.581880 1.483743 1.581812 1.556981 1.605775 1.519573 1.295002 1.282808 1.409169 1.450317 1.494143 1.363387 1.270978 1.257892 1.339791 1.426358 1.353789 1.454925 1.573825 1.318259 1.454966 1.552075 1.604899 1.414807 1.370484 1.269971 1.118165 1.542979 1.305011 1.692974 1.466712 1.284314 1.473232 1.393643 1.412494 1.479706 1.469838 1.463727 1.662735 1.984278 1.780464 1.506252 1.576705 1.651323 1.708558 1.958784 1.366858 2.043790 1.924535 1.996599 1.769897 1.622692 1.916730 1.581053 1.546706 1.685283 1.482455 1.636704 1.970678 1.754369 1.779481 1.854471 2.052252 1.806636 1.981346 2.095363 2.127790 1.949043 1.791074 2.124825 1.973847 1.928633 1.761153 2.172205 1.992564 1.764881 1.692448 2.640735 2.480903 1.626744 2.414213 1.726620 2.574782 2.429775 2.413577 1.634435 2.596754 2.858331 3.087546 1.963360 2.564453 2.975813 2.830985 2.617481 2.635840 2.578131 2.518458 2.490925 2.150048 2.313622 2.223191 2.348741 2.346923 2.303061 2.384124 3.026855 2.952261 2.621514 2.650920 2.508950 2.801051 2.840751 2.806224 2.802445 2.914327 2.874901 2.850226 2.786645 2.804436 2.889969 2.941490 2.874725 2.780883 2.619682 2.753229 2.750016 2.746848 2.785943 2.860210 2.715850 3.010795 2.969157 2.881732 2.669049 2.660866 2.920473 3.064879 3.205230 2.909058 2.942518 2.981929 2.945868 2.896720 2.906747 4.156557 4.693641 4.508033 57.412692 57.409205 57.409392 57.412341 57.404090 57.401806 57.401532 57.402438 57.394575 57.405936 57.407832 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13242 0.85943 0.94875 0.92623 1.34019 1.01937 1.05932 0.52215 0.26775 0.36727 1.13239 0.85947 0.94931 0.90688 1.11182 1.33942 0.97606 0.40882 0.54958 0.20756 1.15972 0.83026 0.88139 0.77532 0.93346 1.15690 0.84125 -0.10293 0.28302 0.28197 1.17433 0.81376 0.75221 0.47411 0.92486 0.91260 0.77433 -0.13906 -0.18739 0.21200 1.17436 0.81374 0.75291 0.42506 0.92393 0.90173 0.75770 -0.12458 -0.17213 0.21463 1.17436 0.81364 0.76117 0.44050 0.90672 0.90110 0.76957 -0.00417 0.26204 0.22600 1.17433 0.81375 0.75079 0.49288 0.92432 0.91214 0.77468 -0.13420 -0.18067 0.22075 1.17433 0.81371 0.75139 0.48069 0.90672 0.92615 0.77753 -0.17920 -0.12263 0.21647 1.17436 0.81375 0.76336 0.40618 0.88605 0.91920 0.77714 0.06822 0.02868 0.21683 1.17435 0.81380 0.75464 0.46423 0.92480 0.91640 0.76816 -0.25381 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0.51446 0.27315 0.51894 0.27105 0.51743 0.26201 0.51554 0.25016 0.51242 0.21567 0.51111 0.20180 0.51265 0.22527 0.51613 0.24262 0.51599 0.25381 0.51305 0.25703 0.51512 0.28062 0.51603 0.25531 0.48914 0.16363 0.48883 0.17108 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O N C C 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 -0.442897 -0.441307 -0.040351 0.288242 0.332647 -0.250925 0.251230 0.254834 -0.053760 0.429417 -0.396520 -0.535470 -0.374871 -0.496218 -0.564808 0.394045 -0.387224 -0.375287 -0.435900 -0.241484 -0.450119 -0.241336 0.258119 0.212387 0.210017 0.220556 0.234302 0.271903 0.287091 0.262085 0.241248 0.230208 0.229917 0.204256 0.228657 0.347226 0.340089 0.00000 -4.83664449e-01 1.08881168e+00 3.69120674e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2294 2.7675 0.9382 3.1703 -126.8980 -101.7995 -132.3300 5.6947 0.3622 4.6202 -6.5555 18.5430 -11.9875 5.6947 0.3622 4.6202 -222.8415 69.2430 -11.1548 -1.3672 31.4010 -4.1675 25.9667 -12.8856 4.2477 2.5821 -8372.5712 -2076.1864 -227.7676 442.1824 65.7244 192.6652 15.4521 -46.3392 59.4884 -1640.4082 -1322.8268 -521.1657 4.3818 0.4343 -35.2569 0 -937.0029154 7.01E-9 1.403E-5 -4.8738235,13.786257,-8.9124334,4.2338884,0.2693092,3.4350302 C01 [X(C19H15N1O2)] -0.4836644 1.0888117 0.3691207 @ -0.000029400 -0.000007874 0.000023439 -0.000042469 -0.000008633 0.000013076 -0.000034800 0.000005222 -0.000001487 0.000025730 -0.000011162 0.000003222 -0.000015806 -0.000006067 -0.000000943 0.000034716 -0.000005328 0.000001185 0.000007674 -0.000016136 -0.000001147 -0.000039212 0.000019431 -0.000003015 0.000036671 0.000012633 -0.000002316 0.000020959 -0.000029962 0.000001080 -0.000017123 0.000015794 -0.000006710 0.000022153 0.000012329 -0.000010664 -0.000003524 -0.000000059 0.000000610 0.000015101 0.000032080 0.000001767 -0.000014150 -0.000000012 0.000001366 -0.000008251 0.000027935 0.000000613 -0.000003866 -0.000008338 0.000002749 0.000002250 -0.000027071 -0.000002042 -0.000004380 0.000008569 0.000002758 0.000005940 0.000003342 0.000001055 0.000052160 -0.000002690 -0.000026322 -0.000001434 0.000011351 0.000002872 0.000002561 0.000003934 0.000002125 -0.000003593 -0.000009933 -0.000003041 -0.000005103 0.000003813 0.000001144 -0.000000561 -0.000004445 -0.000003165 -0.000001231 -0.000002067 -0.000001416 -0.000002964 -0.000000955 0.000000478 -0.000000777 0.000005605 0.000000930 -0.000001049 -0.000003180 -0.000002128 0.000000197 0.000003458 0.000001192 -0.000008002 0.000005328 0.000002826 -0.000007566 -0.000007524 0.000002125 -0.000008721 -0.000004243 0.000001266 -0.000000781 0.000003306 0.000001605 0.000022404 -0.000009286 -0.000009745 0.000006245 -0.000009166 0.000004659 274.2087999999998 AuxInfo=1/0/N:22,20,19,17,18,14,13,11,15,21,12,16,10,8,7,4,5,9,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:37OON2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s6;s3s7;s8;s4;s1s5;s7;s10s11;s9;s15;s8;s13s16;s10;s17;s2s16;s19s20;s11;s12;s12;s13;s14;s15;s17;s18;s19;s20;s21;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000154749 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C19H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2087999999998 0 1 AuxInfo=1/0/N:22,20,19,17,18,14,13,11,15,21,12,16,10,8,7,4,5,9,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:37OON2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s6;s3s7;s8;s4;s1s5;s7;s10s11;s9;s15;s8;s13s16;s10;s17;s2s16;s19s20;s11;s12;s12;s13;s14;s15;s17;s18;s19;s20;s21;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9077.inp" -scrdir="/scratch/" chk=000154749-Freq.chk nprocshared=8 mem=21GB #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 000154749 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 14 12 12 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 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 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 0 0 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000137 0.000030 0.031124 0.006390 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.470911e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1617.4133843643 250 588 250 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:22,20,19,17,18,14,13,11,15,21,12,16,10,8,7,4,5,9,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:37OON2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s6;s3s7;s8;s4;s1s5;s7;s10s11;s9;s15;s8;s13s16;s10;s17;s2s16;s19s20;s11;s12;s12;s13;s14;s15;s17;s18;s19;s20;s21;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.853352 0.000000 5.090985 5.995965 0.000000 3.137282 7.443104 2.470884 0.000000 2.427474 6.548213 2.877547 1.423701 0.000000 4.469892 7.159172 1.359994 1.456571 2.479603 0.000000 3.438288 5.146193 2.487227 2.459055 1.431543 2.818994 0.000000 5.529629 8.389424 2.421804 2.528201 3.820638 1.468066 4.287044 0.000000 4.671717 4.853403 1.372830 2.804088 2.476027 2.351103 1.457763 3.684210 0.000000 5.541998 9.637338 3.729145 2.894180 4.317549 2.508170 5.150974 1.436540 4.858826 0.000000 3.217739 8.851394 3.764276 1.450427 2.520118 2.500222 3.809337 2.878225 4.251344 2.470885 0.000000 1.482305 7.330801 4.390433 2.539834 1.514648 3.869775 2.570652 5.066338 3.884461 5.246892 2.954519 0.000000 3.829247 4.325229 3.760875 3.812778 2.541851 4.254288 1.440858 5.721400 2.478905 6.580543 5.056714 3.041720 0.000000 4.506796 9.807350 4.226821 2.467105 3.776361 2.867401 4.925482 2.490786 5.055424 1.449699 1.379760 4.332845 6.266326 0.000000 5.841807 3.659345 2.400377 4.239879 3.791117 3.648155 2.501540 4.820161 1.435944 6.114561 5.686192 5.070336 2.834975 6.446512 0.000000 6.062018 2.492980 3.688470 5.115194 4.313423 4.816345 2.883422 6.099084 2.467301 7.321830 6.552020 5.304028 2.465552 7.482159 1.393667 0.000000 6.845133 8.555608 2.840467 3.838330 4.999165 2.520105 5.167323 1.423593 4.213081 2.468371 4.301464 6.353129 6.541271 3.789543 5.022820 6.399726 0.000000 5.165302 2.988040 4.211372 4.924562 3.801847 5.046595 2.468449 6.467506 2.840130 7.508683 6.267991 4.431588 1.390810 7.387904 2.442452 1.440681 7.048673 0.000000 6.868427 10.843572 4.892680 4.321159 5.744466 3.810856 6.542887 2.470934 6.128399 1.426998 3.772974 6.639066 7.979049 2.508768 7.290737 8.563766 2.831608 8.854958 0.000000 7.933831 9.884189 4.244138 4.983525 6.252230 3.804617 6.537573 2.455473 5.616831 2.840996 5.140415 7.520705 7.927900 4.290550 6.392862 7.778086 1.403807 8.452230 2.447525 0.000000 7.515056 1.476131 4.941300 6.600317 5.832067 6.175689 4.401752 7.357958 3.869006 8.654951 8.044563 6.785373 3.842050 8.923069 2.542098 1.518839 7.456464 2.556431 9.827040 8.780603 0.000000 7.945965 10.956737 5.100328 5.180695 6.568430 4.313213 7.132195 2.845240 6.444650 2.458740 4.929495 7.645922 8.566347 3.790778 7.411934 8.764210 2.452348 9.269231 1.402864 1.424225 9.885958 0.000000 2.628654 9.254660 4.655794 2.197109 2.754314 3.486157 4.172694 3.970558 4.913827 3.459435 1.093351 2.584530 5.217845 2.144950 6.336751 7.034220 5.393588 6.534635 4.651791 6.203976 8.550551 5.896332 0.000000 2.136271 8.257981 4.840972 2.734151 2.156636 4.119238 3.362404 5.124613 4.538746 5.083113 2.733633 1.110236 3.947126 4.027435 5.790926 6.120947 6.466926 5.311187 6.405329 7.527056 7.602688 7.502519 2.191069 0.000000 2.137917 6.881268 4.896793 3.443862 2.169393 4.629745 2.679537 5.932109 4.114140 6.243486 4.024111 1.105478 2.608685 5.395847 5.075541 5.025752 7.140128 3.940829 7.648766 8.373384 6.423560 8.598263 3.661444 1.787958 0.000000 3.402658 4.977977 4.672018 4.212337 2.805404 4.946903 2.200607 6.403118 3.478234 7.089872 5.251284 2.716238 1.094460 6.562613 3.928843 3.449107 7.359209 2.144997 8.513150 8.717833 4.701159 9.232891 5.182196 3.635764 1.981182 0.000000 4.985870 10.851403 5.323058 3.462423 4.667677 3.963902 5.909240 3.472766 6.131576 2.192761 2.150539 4.969432 7.198284 1.096735 7.532260 8.539843 4.657593 8.376287 2.723652 4.913872 9.994455 4.121252 2.474368 4.520440 6.046478 7.393399 0.000000 6.758597 3.989735 2.574752 4.826889 4.639063 3.932382 3.474338 4.844456 2.164455 6.236944 6.231172 6.012368 3.929944 6.799347 1.095552 2.179314 4.728442 3.453316 7.265975 6.016048 2.787934 7.177760 7.001544 6.670822 6.103329 5.023937 7.895610 0.000000 7.117963 7.749328 2.469582 4.159330 5.091385 2.711387 4.950329 2.162508 3.767843 3.447264 4.923560 6.548266 6.220001 4.650963 4.306352 5.700010 1.093601 6.523736 3.924969 2.185364 6.619658 3.454469 6.000709 6.788661 7.210097 7.140954 5.600173 3.841743 0.000000 5.746869 2.724793 5.305842 5.915780 4.700745 6.125115 3.463613 7.554894 3.935245 8.568965 7.207537 5.089166 2.163667 8.381291 3.423359 2.185699 8.141691 1.095510 9.928035 9.544944 2.732851 10.362142 7.374513 5.976232 4.416999 2.475042 9.339958 4.349646 7.598847 0.000000 7.177496 11.789903 5.861705 4.945447 6.351663 4.686394 7.300087 3.460710 7.034776 2.181041 4.104012 7.052925 8.716580 2.728645 8.260170 9.493381 3.928125 9.683216 1.096532 3.445238 10.802049 2.173472 4.795981 6.704796 8.101586 9.153288 2.483127 8.297870 5.021430 10.737048 0.000000 8.928945 10.197021 4.893975 5.960156 7.164580 4.687477 7.304742 3.447508 6.243358 3.936480 6.211688 8.491818 8.647224 5.386043 6.825961 8.219042 2.169728 9.035804 3.437022 1.095495 9.075024 2.185751 7.283009 8.537383 9.299742 9.503166 5.992019 6.287339 2.524433 10.115973 4.347343 0.000000 8.025466 2.035921 5.560569 7.131447 6.301237 6.764715 4.894509 7.958719 4.472821 9.237830 8.563531 7.154475 4.221361 9.472491 3.223272 2.175698 8.070932 2.925907 10.417872 9.388961 1.104402 10.488278 9.034315 7.889642 6.679552 4.984430 10.535595 3.477395 7.239348 2.893587 11.383445 9.677632 0.000000 8.139467 2.143239 4.900304 6.875472 6.311655 6.222711 4.916502 7.246737 4.073187 8.616092 8.322108 7.425774 4.630933 9.059402 2.639884 2.169097 7.134752 3.473373 9.682394 8.385855 1.109656 9.586142 8.942972 8.211612 7.191889 5.583082 10.149739 2.424578 6.201553 3.801921 10.705137 8.557027 1.792835 0.000000 8.946929 11.976070 6.170072 6.249180 7.646935 5.408828 8.227812 3.940836 7.523159 3.452060 5.901370 8.686078 9.661789 4.676872 8.451109 9.815290 3.441904 10.353319 2.170846 2.187485 10.898210 1.095618 6.816041 8.498324 9.654308 10.325430 4.822364 8.159905 4.360003 11.447066 2.506940 2.514390 11.498810 10.549732 0.000000 0.992383 8.482286 6.046413 4.027875 3.290425 5.408051 4.264850 6.431785 5.574942 6.334491 3.930180 2.031328 4.451410 5.181940 6.699975 6.802361 7.776085 5.775225 7.620651 8.830920 8.221109 8.764487 3.138053 2.410358 2.384935 3.817290 5.512446 7.655381 8.079462 6.224965 7.832900 9.845592 8.669813 8.917179 9.739152 0.000000 7.559428 0.991175 5.799117 7.219302 6.385329 6.923281 5.036401 8.118965 4.721713 9.344732 8.596438 7.201797 4.324369 9.521507 3.623070 2.654724 8.287550 3.139403 10.531911 9.596138 2.023880 10.646992 9.005844 8.187238 6.850539 4.984826 10.551771 3.937922 7.508450 3.026711 11.467649 9.916705 2.870129 2.456292 11.656760 8.219628 0.000000 C19H15NO2 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 0 274.2087999999998 AuxInfo=1/0/N:22,20,19,17,18,14,13,11,15,21,12,16,10,8,7,4,5,9,6,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:37OON2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s6;s3s7;s8;s4;s1s5;s7;s10s11;s9;s15;s8;s13s16;s10;s17;s2s16;s19s20;s11;s12;s12;s13;s14;s15;s17;s18;s19;s20;s21;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4817914 0.1704357 0.1282495 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= 13203 NPrTT= 68403 LenC2= 11353 LenP2D= 36548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 2.65D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 241 241 241 241 241 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -936.731091530078 -936.827908640320 -0.096817110242 -936.972303806523 -0.144395166204 -936.992536589589 -0.020232783066 -936.999373509822 -0.006836920233 -937.002708509957 -0.003335000135 -937.002766358227 -0.000057848270 -937.002791228329 -0.000024870102 -937.002795308293 -0.000004079964 -937.002892932511 -0.000097624218 -937.002893202824 -0.000000270313 -937.002893208724 -0.000000005900 -937.002893392885 -0.000000184161 -937.002893405382 -0.000000012497 -937.002893406749 -0.000000001367 -937.002893406768 -0.000000000019 -937.002893406869 -0.000000000101 -937.002893407 17 9.323646743701e+02 -5.416996777985e+03 1.930215825844e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327536. IVT= 210036 IEndB= 210036 NGot= 2818572288 MDV= 2326151253 LenX= 2326151253 LenY= 2326088312 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= 31375 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500128559. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 1.49D+03 2.01D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 2.32D+02 2.52D+00. 111 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 1.53D+00 1.26D-01. 111 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 5.86D-04 1.99D-03. 88 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 1.30D-07 3.83D-05. 15 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 2.23D-11 6.31D-07. 2 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 5.09D-15 4.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 549 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 416.411 -16.104 254.048 8.002 -2.890 98.897 856.122 -41.554 553.750 23.412 -10.195 159.769 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2629S Fri Sep 1 01:52:42 2017 -18.77150 -18.76283 -13.99671 -9.96165 -9.95103 -9.94840 -9.94650 -9.93424 -9.92987 -9.92746 -9.92292 -9.92045 -9.91682 -9.91650 -9.91376 -9.91330 -9.91066 -9.91018 -9.90999 -9.90890 -9.90759 -9.90215 -0.93489 -0.92792 -0.87163 -0.79488 -0.77894 -0.76252 -0.73195 -0.70326 -0.69233 -0.66816 -0.66526 -0.64080 -0.62494 -0.58756 -0.57185 -0.55635 -0.54488 -0.52238 -0.50587 -0.48455 -0.46813 -0.46561 -0.45834 -0.44791 -0.42721 -0.41949 -0.41447 -0.40648 -0.39611 -0.39406 -0.38567 -0.37876 -0.37579 -0.36750 -0.36641 -0.36421 -0.34894 -0.34284 -0.32570 -0.31860 -0.30714 -0.30570 -0.29729 -0.29482 -0.29000 -0.27932 -0.26615 -0.24892 -0.23640 -0.22684 -0.22207 -0.20776 -0.20645 -0.19373 -0.10415 -0.07170 -0.04479 -0.03348 -0.02164 0.00666 0.03425 0.04607 0.06210 0.08289 0.09640 0.10148 0.10584 0.10739 0.11028 0.11889 0.12713 0.12965 0.13312 0.13966 0.14358 0.15468 0.15728 0.16192 0.17029 0.17681 0.17851 0.18429 0.19238 0.20402 0.21221 0.21920 0.22404 0.22987 0.23296 0.24149 0.24726 0.25317 0.25774 0.26285 0.26770 0.27873 0.28032 0.28841 0.29311 0.29809 0.30235 0.30427 0.30866 0.31933 0.32822 0.33987 0.34380 0.34448 0.35018 0.35275 0.35898 0.36262 0.36507 0.36723 0.37529 0.37700 0.38165 0.38376 0.39000 0.39445 0.39894 0.40274 0.40587 0.41131 0.41605 0.42936 0.43199 0.43604 0.44074 0.44523 0.46141 0.46372 0.47246 0.48716 0.49046 0.49431 0.51785 0.52887 0.53581 0.54427 0.55708 0.57357 0.57997 0.58731 0.60087 0.60712 0.61918 0.63301 0.63508 0.64149 0.65816 0.66155 0.67455 0.68853 0.70569 0.71778 0.72284 0.73256 0.74920 0.76275 0.78775 0.80377 0.81824 0.82922 0.84163 0.85182 0.86196 0.87785 0.90750 0.92482 0.92838 0.94879 0.95227 0.96551 0.97437 0.98437 0.99235 1.00897 1.01163 1.02292 1.02737 1.04269 1.04446 1.07439 1.09543 1.11393 1.13075 1.13815 1.15240 1.18783 1.20200 1.22027 1.22843 1.24245 1.24529 1.27755 1.28994 1.32141 1.34922 1.38589 1.44217 1.44607 1.48206 1.53874 1.60310 1.66086 22.26259 22.43039 22.47819 22.52309 22.56134 22.57650 22.58008 22.59166 22.59812 22.63163 22.66263 22.68713 22.69195 22.73109 22.75254 22.77254 22.77634 22.79190 22.82003 31.58241 41.46463 41.46990 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O N C C 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 -0.442913 -0.441339 -0.040404 0.288296 0.332723 -0.250890 0.251124 0.254885 -0.053637 0.429392 -0.396648 -0.535501 -0.374811 -0.496199 -0.564808 0.394136 -0.387226 -0.375387 -0.435944 -0.241494 -0.450090 -0.241332 0.258122 0.212380 0.210016 0.220545 0.234305 0.271894 0.287101 0.262095 0.241265 0.230213 0.229901 0.204250 0.228660 0.347229 0.340092 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 O O N C C C C C C C C C C C C C C C C C C C -0.095685 -0.101247 -0.040404 0.288296 0.332723 -0.250890 0.251124 0.254885 -0.053637 0.429392 -0.138526 -0.113105 -0.154266 -0.261894 -0.292914 0.394136 -0.100125 -0.113292 -0.194679 -0.011281 -0.015939 -0.012671 0.00000 5.26200226e-01 1.05516011e+00 -4.07108716e-01 4.16410636e+02 -1.61037025e+01 2.54047820e+02 8.00194888e+00 -2.89049557e+00 9.88967706e+01 -7.9777 -3.2187 -0.0008 -0.0008 -0.0006 4.2226 37.7880 41.4740 54.5583 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.7819 41.4561 54.5485 67.4969 73.4159 118.2804 135.4437 167.1314 185.3943 225.7371 248.8443 260.4539 285.4251 312.2541 314.7211 329.7614 352.4678 375.8851 410.5262 424.6722 439.4089 471.4121 508.4040 518.9491 523.2966 547.8028 574.8845 586.9428 597.4393 646.0561 655.2032 671.3571 705.9889 738.9257 761.4467 765.0359 779.2529 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