Gaussian 09 GINC-KIMIK2131 CBGUSER 000087440 EM64L-G09RevD.01 15-Jun-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 270.17549999999983 0 1 AuxInfo=1/0/N:21,20,13,18,12,19,11,16,9,17,7,8,6,15,10,14,5,2,3,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s6;;s6;s3s5s8;s7;s9;s11s12;s1s4s7;s2s8;s8;s15;s16;s17s18;s1;s20;s5;s9;s11;s12;s13;s16;s17;s18;s19;s20;s20;s21;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10360.inp" -scrdir="/scratch/" chk=000087440.chk nprocshared=8 mem=31GB #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 000087440 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 16 16 16 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 (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 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 8 9 9 11 11 12 12 13 15 16 16 17 17 18 18 19 20 20 20 21 21 21 14 20 15 36 10 14 6 10 22 7 9 11 14 10 15 16 12 23 13 24 13 25 26 17 18 27 19 28 19 29 30 21 31 32 33 34 35 1.3669 1.4316 1.3628 0.9725 1.2264 1.2362 1.3978 1.3996 1.0154 1.3949 1.3947 1.3949 1.4577 1.4864 1.3796 1.3805 1.3949 1.0799 1.3949 1.0869 1.3949 1.0862 1.0861 1.3949 1.3948 1.086 1.3948 1.0868 1.3948 1.0861 1.0861 1.5137 1.0956 1.0956 1.0936 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 6 6 10 5 5 7 6 6 11 10 10 15 6 6 12 3 3 5 7 7 13 9 9 13 11 11 12 1 1 4 2 2 8 8 8 18 15 15 19 16 16 19 17 17 18 1 1 1 21 21 31 20 20 20 33 33 34 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 20 20 20 21 21 21 21 21 21 20 36 10 22 22 7 9 9 11 14 14 15 16 16 12 23 23 5 8 8 13 24 24 13 25 25 12 26 26 4 7 7 8 17 17 18 27 27 19 28 28 19 29 29 18 30 30 21 31 32 31 32 32 33 34 35 34 35 35 116.7461 109.1007 127.9212 115.0738 116.9928 120.9933 119.0044 120.0022 119.9991 121.3992 118.6016 119.8116 118.0179 122.1705 119.9986 124.9266 115.0747 126.9289 117.7565 115.3038 120.0021 121.9157 118.0762 120.0057 120.0928 119.9015 119.9922 120.0256 119.9818 124.2419 111.4467 124.3114 121.9661 119.1153 118.9186 118.9071 122.0975 118.9941 120.0036 120.7887 119.2077 119.9973 120.0179 119.9846 120.0028 120.0077 119.9895 109.0176 109.3736 109.3788 109.8383 109.8299 109.3871 110.9595 110.5961 110.5986 108.8533 108.8559 106.8635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 14 14 14 36 36 10 10 22 22 6 6 22 22 5 5 9 9 5 5 7 7 6 6 14 14 6 6 11 11 15 15 16 16 10 10 16 16 10 10 15 15 6 6 23 23 7 7 24 24 9 9 25 25 2 2 8 8 8 8 27 27 15 15 28 28 16 16 29 29 1 1 1 31 31 31 32 32 32 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 14 14 20 20 20 15 15 6 6 6 6 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 4 7 21 31 32 8 17 7 9 7 9 3 8 3 8 11 14 11 14 12 23 12 23 13 24 13 24 1 4 1 4 3 5 3 5 2 17 2 17 18 27 18 27 13 25 13 25 12 26 12 26 11 26 11 26 19 28 19 28 19 29 19 29 18 30 18 30 17 30 17 30 33 34 35 33 34 35 33 34 35 0.0041 -179.9391 179.9979 -59.8892 59.8921 -179.779 0.2224 -179.9558 -0.0043 -1.2773 178.6743 0.0087 -178.7628 -178.6481 2.5804 179.9646 -0.1425 0.0135 179.9065 -179.9655 0.0221 -0.0135 179.9742 -0.0047 -179.0938 -179.9006 1.0103 -149.9541 30.1028 29.9403 -150.0027 -148.8836 30.0067 31.1136 -149.9961 0.0074 -179.9939 -179.9896 0.009 179.997 0.4255 -0.0059 -179.5773 0.0047 179.9509 -179.9842 -0.0379 -0.0041 -179.789 179.1196 -0.6653 0.0041 179.7891 -179.9422 -0.1573 179.9889 -0.011 -0.0097 179.9903 0.0035 -179.9015 179.5884 -0.3166 0.0076 179.9774 -179.9925 -0.0226 -0.0044 -179.9743 179.9006 -0.0693 -179.9808 -59.0754 59.1088 60.1934 -178.9013 -60.717 -60.1537 60.7517 178.936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 216 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 63321 LenC2= 10562 LenP2D= 33639. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.06D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 66 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00008743 0.00000000 0.00000000 0.00000000 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 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 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 2.64214 2.81990 2.64015 1.86323 2.40927 2.39123 2.67754 2.65077 1.96851 2.73372 2.69957 2.69028 2.80012 2.86104 2.69058 2.68527 2.65639 2.05911 2.65141 2.06473 2.67416 2.07108 2.06847 2.67293 2.65971 2.06835 2.66360 2.07408 2.67482 2.06816 2.07005 2.88254 2.08863 2.08859 2.08878 2.08507 2.08513 2.02284 1.99880 2.20692 2.03017 2.04609 2.10061 2.12568 2.05690 2.08664 2.13258 2.06396 2.21441 2.02365 2.04512 2.11295 2.06120 2.10903 2.15222 2.06821 2.06275 2.12356 2.05475 2.10487 2.11427 2.07275 2.09617 2.07206 2.10181 2.10932 2.11287 1.97237 2.19795 2.03809 2.12339 2.12170 2.12848 2.03385 2.12086 2.09054 2.09135 2.10129 2.08830 2.09585 2.09903 2.09222 2.08827 2.10270 1.86206 1.89247 1.89225 1.96372 1.96430 1.88669 1.91521 1.93647 1.93667 1.89082 1.89056 1.89287 0.00284 -3.13833 3.13418 -1.02990 1.01452 3.10444 -0.04148 3.12459 -0.01791 -0.01847 3.12221 0.00024 -3.13589 -3.13987 0.00719 3.13995 -0.00298 -0.00077 3.13949 -3.13969 0.00321 0.00101 -3.13927 0.00002 3.14126 -3.14029 0.00095 -3.13460 0.00745 0.00568 -3.13546 3.11598 -0.03082 -0.02650 3.10989 -0.00810 3.13781 3.13438 -0.00289 -3.13802 0.00331 0.00278 -3.13908 -0.00050 3.14106 3.13975 -0.00187 0.00051 3.14155 -3.14072 0.00032 -0.00028 -3.14132 3.14135 0.00031 -3.13641 0.00359 0.00065 3.14065 -0.00044 3.14073 3.14144 -0.00058 0.00181 -3.14125 -3.13818 0.00195 -0.00192 3.14115 3.14011 -0.00001 -3.14101 -1.05212 1.05348 1.06897 -3.12532 -1.01972 -1.06775 1.02114 3.12674 -0.00004 -0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 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 0.00001 0.00000 0.00000 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0.00001 0.00001 0.00002 -0.00002 -0.00002 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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 2.64216 2.81989 2.64014 1.86324 2.40927 2.39121 2.67753 2.65077 1.96849 2.73371 2.69957 2.69029 2.80012 2.86106 2.69054 2.68529 2.65639 2.05911 2.65142 2.06473 2.67417 2.07108 2.06846 2.67295 2.65971 2.06834 2.66360 2.07408 2.67482 2.06815 2.07005 2.88254 2.08863 2.08859 2.08878 2.08507 2.08513 2.02284 1.99880 2.20695 2.03014 2.04610 2.10059 2.12568 2.05691 2.08663 2.13258 2.06398 2.21439 2.02368 2.04512 2.11295 2.06122 2.10901 2.15218 2.06824 2.06276 2.12356 2.05476 2.10486 2.11426 2.07276 2.09617 2.07206 2.10181 2.10932 2.11286 1.97238 2.19794 2.03812 2.12335 2.12171 2.12848 2.03386 2.12084 2.09055 2.09135 2.10128 2.08830 2.09585 2.09903 2.09220 2.08828 2.10271 1.86207 1.89247 1.89224 1.96371 1.96428 1.88670 1.91522 1.93647 1.93667 1.89082 1.89056 1.89287 0.00284 -3.13839 3.13419 -1.02990 1.01453 3.10446 -0.04144 3.12458 -0.01793 -0.01848 3.12219 0.00026 -3.13588 -3.13985 0.00720 3.13994 -0.00299 -0.00077 3.13949 -3.13969 0.00322 0.00100 -3.13927 0.00002 3.14126 -3.14029 0.00095 -3.13455 0.00742 0.00572 -3.13549 3.11596 -0.03082 -0.02651 3.10989 -0.00808 3.13782 3.13440 -0.00289 -3.13802 0.00331 0.00278 -3.13907 -0.00049 3.14106 3.13974 -0.00188 0.00051 3.14154 -3.14072 0.00031 -0.00028 -3.14130 3.14135 0.00032 -3.13642 0.00357 0.00066 3.14065 -0.00043 3.14073 3.14143 -0.00059 0.00181 -3.14125 -3.13818 0.00195 -0.00192 3.14115 3.14010 -0.00001 -3.14100 -1.05211 1.05349 1.06897 -3.12532 -1.01973 -1.06774 1.02115 3.12674 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.000292 0.000087 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.100185e-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 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 8 9 9 11 11 12 12 13 15 16 16 17 17 18 18 19 20 20 20 21 21 21 14 20 15 36 10 14 6 10 22 7 9 11 14 10 15 16 12 23 13 24 13 25 26 17 18 27 19 28 19 29 30 21 31 32 33 34 35 1.3982 1.4922 1.3971 0.986 1.2749 1.2654 1.4169 1.4027 1.0417 1.4466 1.4286 1.4236 1.4818 1.514 1.4238 1.421 1.4057 1.0896 1.4031 1.0926 1.4151 1.096 1.0946 1.4145 1.4075 1.0945 1.4095 1.0976 1.4155 1.0944 1.0954 1.5254 1.1053 1.1052 1.1053 1.1034 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 15 6 6 10 5 5 7 6 6 11 10 10 15 6 6 12 3 3 5 7 7 13 9 9 13 11 11 12 1 1 4 2 2 8 8 8 18 15 15 19 16 16 19 17 17 18 1 1 1 21 21 31 20 20 20 33 33 34 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 20 20 20 21 21 21 21 21 21 20 36 10 22 22 7 9 9 11 14 14 15 16 16 12 23 23 5 8 8 13 24 24 13 25 25 12 26 26 4 7 7 8 17 17 18 27 27 19 28 28 19 29 29 18 30 30 21 31 32 31 32 32 33 34 35 34 35 35 115.9003 114.5228 126.4474 116.3201 117.2324 120.3561 121.7923 117.8515 119.5556 122.188 118.2564 126.8763 115.9468 117.1768 121.063 118.0982 120.8388 123.3128 118.4996 118.1868 121.6712 117.7286 120.6002 121.1385 118.7598 120.1017 118.7202 120.4246 120.8552 121.0587 113.0082 125.933 116.7738 121.6613 121.5645 121.953 116.5308 121.5161 119.7794 119.8256 120.395 119.6509 120.0836 120.2655 119.8751 119.649 120.4759 106.688 108.4307 108.4178 112.5126 112.5459 108.0996 109.7333 110.9518 110.963 108.3359 108.3212 108.4537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 14 14 14 36 36 10 10 22 22 6 6 22 22 5 5 9 9 5 5 7 7 6 6 14 14 6 6 11 11 15 15 16 16 10 10 16 16 10 10 15 15 6 6 23 23 7 7 24 24 9 9 25 25 2 2 8 8 8 8 27 27 15 15 28 28 16 16 29 29 1 1 1 31 31 31 32 32 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 14 14 20 20 20 15 15 6 6 6 6 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 4 7 21 31 32 8 17 7 9 7 9 3 8 3 8 11 14 11 14 12 23 12 23 13 24 13 24 1 4 1 4 3 5 3 5 2 17 2 17 18 27 18 27 13 25 13 25 12 26 12 26 11 26 11 26 19 28 19 28 19 29 19 29 18 30 18 30 17 30 17 30 33 34 35 33 34 35 33 34 0.1625 -179.8129 179.5756 -59.0091 58.1278 177.8711 -2.3768 179.026 -1.026 -1.0584 178.8895 0.0135 -179.6731 -179.9013 0.4121 179.9056 -0.1706 -0.0443 179.8795 -179.8913 0.1838 0.0579 -179.867 0.0014 179.981 -179.9254 0.0542 -179.5992 0.4269 0.3256 -179.6484 178.5323 -1.7657 -1.5182 178.1838 -0.4642 179.7834 179.5869 -0.1655 -179.795 0.1895 0.1596 -179.8559 -0.0285 179.9698 179.8943 -0.1074 0.0292 179.9975 -179.9498 0.0185 -0.0159 -179.9841 179.9859 0.0177 -179.7028 0.2056 0.0375 179.9459 -0.0251 179.9503 179.9911 -0.0335 0.1035 -179.9805 -179.8044 0.1116 -0.1098 179.9749 179.9148 -0.0004 -179.9664 -60.2818 60.3601 61.2476 -179.0677 -58.4258 -61.1774 58.5072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.17549999999983 AuxInfo=1/0/N:21,20,13,18,12,19,11,16,9,17,7,8,6,15,10,14,5,2,3,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s6;;s6;s3s5s8;s7;s9;s11s12;s1s4s7;s2s8;s8;s15;s16;s17s18;s1;s20;s5;s9;s11;s12;s13;s16;s17;s18;s19;s20;s20;s21;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.660842 0.000000 6.375684 3.973486 0.000000 2.301820 3.176743 5.085142 0.000000 4.125742 2.572179 2.350636 2.763631 0.000000 3.586633 3.717018 2.997989 2.942538 1.397776 0.000000 2.334669 4.183722 4.380411 2.384287 2.430508 1.394862 0.000000 6.196614 2.398208 2.326227 4.399934 2.438607 3.789402 4.847331 0.000000 4.704933 4.818188 2.823515 4.315084 2.406176 1.394749 2.415900 4.406650 0.000000 5.508067 2.843215 1.226369 4.015435 1.399620 2.513439 3.761252 1.486421 2.936513 0.000000 2.703770 5.530864 5.326624 3.560066 3.701041 2.415996 1.394902 6.139543 2.789716 4.927804 0.000000 4.898561 6.025087 4.142098 5.060535 3.685082 2.415892 2.789649 5.797909 1.394902 4.331185 2.415900 0.000000 4.072289 6.323800 5.230492 4.757839 4.187437 2.789802 2.416052 6.538694 2.416081 5.156557 1.394884 1.394867 0.000000 1.366934 3.757049 5.169611 1.236204 2.874480 2.487848 1.457742 4.974366 3.761047 4.265280 2.453083 4.247104 3.738276 0.000000 5.805278 1.362845 3.515869 4.025108 2.843658 4.208108 4.970882 1.379590 5.115252 2.480257 6.337991 6.451827 6.973476 4.731907 0.000000 7.505202 3.667191 2.778692 5.599311 3.636945 4.907415 6.048037 1.380533 5.308109 2.458295 7.291765 6.690808 7.567364 6.238794 2.416046 0.000000 6.881012 2.377581 4.676230 5.025360 4.213722 5.585100 6.282606 2.389559 6.495831 3.755608 7.665061 7.840769 8.352106 5.879486 1.394860 2.789641 0.000000 8.365058 4.152546 4.150534 6.356470 4.785000 6.129227 7.165162 2.390156 6.648722 3.741141 8.470652 8.038515 8.853944 7.148380 2.789812 1.394777 2.415953 0.000000 8.092226 3.653170 4.929473 6.111922 5.015982 6.412686 7.265368 2.759475 7.156479 4.245777 8.633854 8.542416 9.199916 6.994433 2.415985 2.415842 1.394828 1.394835 0.000000 1.431593 4.994828 7.404201 2.718926 5.076752 4.814216 3.662981 6.827746 6.034585 6.406004 4.110788 6.316422 5.489915 2.383131 6.190206 8.122254 7.048771 8.794124 8.318263 0.000000 2.398551 6.290864 8.666644 4.207090 6.392917 5.964910 4.718928 8.218095 7.052042 7.732651 4.807066 7.111308 6.104069 3.672000 7.554072 9.542637 8.397421 10.223175 9.707751 1.513706 0.000000 3.692499 1.950726 3.209267 1.994175 1.015422 2.046423 2.561384 2.534622 3.293783 2.068847 3.949156 4.459143 4.717869 2.441131 2.469254 3.813901 3.750414 4.744898 4.719508 4.414460 5.811584 0.000000 5.696519 5.040075 2.141383 5.072639 2.711821 2.199167 3.424793 4.156596 1.079943 2.688647 3.866780 2.094963 3.358894 4.680079 5.084410 4.847475 6.414129 6.227958 6.899908 6.982427 8.046364 3.713328 0.000000 2.436297 6.168339 6.375746 3.848444 4.600322 3.413427 2.174876 7.022205 3.876086 5.897375 1.086879 3.387488 2.134026 2.691239 7.086109 8.210154 8.359798 9.331604 9.397790 3.712562 4.149868 4.678770 4.952181 0.000000 5.951828 6.917068 4.537655 6.130184 4.559161 3.400869 3.875879 6.463979 2.155247 4.977768 3.399623 1.086232 2.153181 5.333293 7.241585 7.223944 8.618460 8.603595 9.223223 7.376631 8.111397 5.412033 2.397528 4.278306 0.000000 4.716854 7.375599 6.222309 5.682209 5.273512 3.875894 3.400447 7.616947 3.400170 6.220203 2.154404 2.153924 1.086096 4.606241 8.054906 8.624797 9.433223 9.924219 10.285387 6.088388 6.491389 5.788219 4.242542 2.449982 2.479116 0.000000 8.015866 4.558643 2.554436 6.169848 3.974790 5.069241 6.313685 2.162988 5.207842 2.684647 7.446759 6.535521 7.541913 6.708716 3.406802 1.085987 3.875493 2.143173 3.393096 8.759344 10.174757 4.365059 4.584183 8.421475 6.932003 8.556877 0.000000 6.946998 2.626865 5.627116 5.217550 4.882428 6.190437 6.707096 3.382286 7.212879 4.640178 8.084222 8.508521 8.891617 6.103265 2.162994 3.876321 1.086756 3.395387 2.146152 6.909841 8.182762 4.265171 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8.411310 3.434272 3.436786 2.171244 2.185459 1.095423 9.843444 11.362094 6.049026 8.035530 10.773474 10.495348 11.691726 4.358862 2.506730 2.522621 0.000000 2.119244 4.996288 7.610730 2.659322 5.284016 5.179961 4.085600 6.964872 6.459299 6.569545 4.677585 6.819402 6.059792 2.708772 6.348912 8.365268 7.293028 9.111048 8.634109 1.105254 2.199861 4.532533 7.322067 4.271641 7.898079 6.696112 8.960397 7.126931 10.191612 9.422002 0.000000 2.119064 4.956299 7.615607 2.649209 5.278382 5.174605 4.079433 6.965898 6.454637 6.569852 4.671847 6.814688 6.054703 2.702163 6.336309 8.378670 7.285254 9.126012 8.640313 1.105236 2.200258 4.519244 7.318237 4.265963 7.893668 6.691338 8.979806 7.109053 10.213148 9.429639 1.789453 0.000000 3.393414 7.268392 9.786676 4.843917 7.455785 7.111970 5.793678 9.284813 8.252585 8.806301 5.906772 8.302093 7.239893 4.582469 8.657553 10.703026 9.564586 11.458104 10.939084 2.164971 1.105336 6.769839 9.229007 5.107218 9.328056 7.580832 11.276333 9.305220 12.547489 11.692121 2.548256 2.548288 0.000000 2.675762 7.267623 9.133733 4.634376 6.907073 6.305285 4.909429 9.006163 7.274460 8.296631 4.734988 7.131310 5.972563 3.998902 8.606051 10.417204 9.680875 11.328136 10.993921 2.178959 1.103374 6.405461 8.303820 3.839744 8.100722 6.202288 10.856819 9.593726 12.395540 11.846355 3.114212 2.549061 1.790682 0.000000 2.676596 7.294747 9.129964 4.640201 6.911624 6.310185 4.915198 9.005345 7.279248 8.296570 4.741634 7.136685 5.978758 4.003771 8.615139 10.406391 9.686394 11.315916 10.988742 2.179123 1.103405 6.414941 8.307769 3.847250 8.105931 6.208621 10.840842 9.606532 12.377641 11.839894 2.548257 3.114616 1.790541 1.790443 0.000000 5.247110 0.985979 5.210879 2.969579 3.589007 4.755218 4.993664 3.269682 6.045991 3.946420 6.393823 7.222425 7.387612 4.197735 2.016819 4.439599 2.567559 4.726674 3.966393 5.196843 6.702609 2.662502 6.251239 6.820979 8.179056 8.431845 5.377475 2.391535 5.808102 4.685568 4.814188 4.773055 7.010738 7.220912 7.247812 0.000000 0.4802390 0.1803247 0.1313448 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= 233 233 233 233 233 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 63321 LenC2= 10410 LenP2D= 32974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.91D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 232 232 232 232 232 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -972.711653418421 -972.635532989190 0.076120429231 -972.962814405439 -0.327281416249 -973.059346946647 -0.096532541208 -973.125404132530 -0.066057185883 -973.128558491214 -0.003154358684 -973.128980744247 -0.000422253032 -973.129046984871 -0.000066240624 -973.129068456862 -0.000021471991 -973.129151211169 -0.000082754307 -973.129151268688 -0.000000057519 -973.129151630706 -0.000000362018 -973.129151792271 -0.000000161564 -973.129151808072 -0.000000015801 -973.129151809015 -0.000000000944 -973.129151809147 -0.000000000132 -973.129151809118 0.000000000029 -973.129151809 17 9.700598375635e+02 -5.494153441023e+03 1.940501781009e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391082. IVT= 194782 IEndB= 194782 NGot= 4160749568 MDV= 3742357127 LenX= 3742357127 LenY= 3742299086 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.28316556e-01 -1.88541625e+00 -1.98548574e-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 8 8 8 8 7 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 -0.014252602 0.012659542 -0.008314304 -0.026931352 -0.000316803 -0.009553365 0.002094592 0.064441099 -0.006866497 0.027225415 -0.028147262 0.014028682 0.004404414 0.007941198 0.004395571 0.034041323 0.009607139 0.000751771 -0.015052696 -0.011662217 -0.000155479 -0.037873552 0.015694131 0.003280266 -0.009089756 0.029806598 -0.004900678 -0.009595920 -0.043986984 0.001801672 -0.014704491 0.010709946 -0.001886597 -0.000524488 0.002587445 -0.001067609 -0.015444401 0.003801337 0.001028931 -0.009323736 0.020386596 -0.006071067 0.029422114 -0.020193297 0.003090439 0.023004512 0.002265595 0.006751875 0.009829902 -0.010129440 -0.001170672 0.012960950 0.007475500 0.005173160 0.006144079 -0.008357091 -0.000595425 -0.004842380 -0.027262795 0.003697255 -0.004863270 0.007190533 -0.004009053 0.001060880 -0.009717875 0.002039823 0.012119394 -0.006104114 0.000277761 -0.000449613 -0.006987819 -0.000083742 0.000928326 0.006095500 -0.001042294 -0.006046720 0.002324094 0.000316058 -0.005705401 0.005761315 -0.001193407 -0.001623238 -0.007831433 -0.002874389 0.005318128 0.001752151 0.002231522 0.004446781 -0.004427558 0.000127062 0.007705856 -0.002977831 0.000297724 0.004544502 -0.002449127 0.006648925 0.000162258 -0.006398162 0.001178882 -0.005289655 0.001128589 0.003734651 -0.000007095 -0.000297898 -0.006490029 -0.003793056 -0.014380605 -0.004577423 0.064441099 0.013328047 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -973.161470731950 -973.161471128522 -0.000000396572 -973.161493370704 -0.000022242182 -973.161493674189 -0.000000303485 -973.161493576145 0.000000098044 -973.161493767314 -0.000000191169 -973.161493784424 -0.000000017110 -973.161493784731 -0.000000000307 -973.161493784743 -0.000000000012 -973.161493784766 -0.000000000022 -973.161493785 10 9.684730511548e+02 -5.420595000498e+03 1.904927191325e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391082. IVT= 194782 IEndB= 194782 NGot= 4160749568 MDV= 3742357127 LenX= 3742357127 LenY= 3742299086 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= 28920 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.809099 -18.804926 -18.760663 -18.731425 -14.027160 -10.030680 -10.005649 -9.985529 -9.962974 -9.960325 -9.927384 -9.925151 -9.921857 -9.920586 -9.910535 -9.910410 -9.910332 -9.908982 -9.904681 -9.899404 -9.896000 -1.007809 -0.990274 -0.944622 -0.928807 -0.851289 -0.786270 -0.774935 -0.716091 -0.704534 -0.686544 -0.682040 -0.672620 -0.606354 -0.586648 -0.580042 -0.567317 -0.552408 -0.519273 -0.515872 -0.506764 -0.477527 -0.466246 -0.459554 -0.438446 -0.427978 -0.421620 -0.414801 -0.405814 -0.392460 -0.391111 -0.387259 -0.380110 -0.376741 -0.361732 -0.359098 -0.353764 -0.351620 -0.347550 -0.331129 -0.329780 -0.321138 -0.316511 -0.310557 -0.304404 -0.302691 -0.296907 -0.271035 -0.257469 -0.233816 -0.232939 -0.229748 -0.211005 -0.200419 -0.196338 -0.089917 -0.070637 -0.037381 -0.029983 0.006892 0.017903 0.021751 0.051748 0.082733 0.086828 0.101238 0.105566 0.108767 0.120517 0.129045 0.132694 0.135134 0.141190 0.149743 0.158507 0.159639 0.162522 0.165601 0.172983 0.178887 0.184908 0.186261 0.194636 0.198831 0.209569 0.220555 0.226655 0.234551 0.241970 0.246766 0.253746 0.258820 0.261615 0.266887 0.267466 0.277882 0.278696 0.282126 0.289067 0.294763 0.297702 0.306123 0.316032 0.324806 0.325801 0.329594 0.340563 0.342483 0.352800 0.355754 0.360190 0.365770 0.371880 0.377437 0.378766 0.383123 0.388904 0.393088 0.396112 0.400753 0.405018 0.413011 0.415429 0.426817 0.436687 0.441937 0.445648 0.455056 0.463929 0.467731 0.481644 0.503585 0.504486 0.513439 0.527638 0.537874 0.542743 0.567791 0.573583 0.596844 0.606327 0.606892 0.615885 0.625825 0.634292 0.657959 0.676240 0.681154 0.694512 0.704339 0.721673 0.734299 0.752760 0.774646 0.798856 0.801895 0.825455 0.850002 0.859257 0.866888 0.875466 0.894238 0.907207 0.921856 0.938619 0.950369 0.957204 0.967778 0.977083 1.008776 1.012997 1.025788 1.050901 1.055319 1.061546 1.067577 1.076003 1.083932 1.117770 1.125817 1.129038 1.149897 1.190413 1.192883 1.208527 1.232852 1.262203 1.267479 1.284787 1.337296 1.370652 1.415733 1.455455 1.471941 1.521898 1.721069 1.745663 1.759661 1.776881 22.253507 22.329398 22.491068 22.495781 22.514666 22.566158 22.580971 22.582983 22.602522 22.621454 22.658785 22.674787 22.682115 22.700292 22.768262 22.779713 31.541744 41.512105 41.525306 41.564714 41.578231 29.116176 29.115643 29.116630 29.117154 22.043860 15.955835 15.957560 15.955808 15.956737 15.959778 15.953308 15.953244 15.956075 15.954661 15.954109 15.955378 15.954291 15.955648 15.955362 15.956557 15.953589 2.468929 2.576020 2.450002 2.792187 2.098664 1.576144 1.576013 1.569478 1.647571 1.612570 1.726720 1.714421 1.679022 1.644663 1.698448 1.482950 1.602946 1.585350 1.562520 1.525289 1.490977 1.479303 1.569014 1.123705 1.555588 1.465243 1.719642 1.419857 1.214816 1.399575 1.587168 1.308140 1.529178 1.635545 1.453736 1.364545 1.811535 1.774095 1.468705 1.214933 1.529221 1.306241 1.623981 1.791758 1.486649 2.077413 1.462188 2.202751 1.337371 2.459987 1.316642 1.664117 2.424318 1.581278 1.810551 1.715466 1.584639 1.534423 1.888937 1.912446 1.517439 2.253465 1.419126 1.349099 1.223178 1.453975 1.910180 1.972681 1.258986 1.204001 1.195104 1.411772 1.632978 1.526946 1.121193 1.721668 1.907792 1.695901 1.685021 1.200220 1.624259 1.715208 1.873681 1.452736 1.336139 1.403689 1.621102 1.086278 1.399457 1.371110 1.201206 1.371839 1.444539 1.937993 1.624707 1.235723 1.625703 1.683321 1.475671 1.279675 1.755256 1.751479 1.396310 1.867306 1.266665 1.359425 2.265855 1.959878 1.655023 1.883369 2.233344 1.458618 1.884377 1.884698 1.534513 1.833596 2.008699 1.503878 1.856872 1.514275 2.217240 2.035429 2.131635 2.274609 1.450828 2.431459 2.358026 1.520912 2.467509 2.461218 2.166603 1.572938 2.263581 2.278163 2.486112 1.664792 2.052371 2.577997 2.020392 2.300348 2.452649 2.949324 3.297551 2.086005 2.146143 2.005144 2.531362 2.639838 2.521380 2.798857 2.642150 2.699874 2.440845 2.676381 2.623022 2.952726 2.743829 2.896543 2.843763 2.720429 2.754445 2.949169 2.885857 2.899887 2.924743 2.854837 2.870760 2.931356 2.995456 2.848025 2.846665 2.738529 2.821564 2.480296 2.851696 2.644997 2.758630 2.821164 2.666846 2.960140 2.806742 2.843299 3.113619 2.743424 3.013872 2.955590 2.793500 3.093532 2.891574 2.951677 3.044112 3.255948 3.664671 3.101762 5.076868 5.099354 5.301644 5.059762 57.411087 57.409482 57.404751 57.406493 57.406764 57.405448 57.403158 57.400062 57.396365 57.392217 57.396032 57.395173 57.394080 57.397952 57.382179 57.381799 80.071055 105.846689 105.846863 105.841001 105.843680 9.684730511548D+02 PT18578.500S 2017-06-15T15:32:06.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O N 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 -0.240879 -0.450047 -0.231685 -0.275122 -0.476776 0.345233 0.044711 0.102123 -0.337718 0.126224 -0.318206 -0.249261 -0.253446 0.180462 0.221450 -0.324906 -0.422638 -0.251370 -0.207723 -0.222487 -0.680663 0.415283 0.317215 0.259472 0.236020 0.233841 0.278893 0.219973 0.238072 0.235454 0.216182 0.226809 0.215293 0.228960 0.231948 0.369308 0.00000 -10.03068 -10.00565 -9.98553 -9.96297 -9.96033 -9.92738 -9.92515 -9.92186 -9.92059 -9.91053 -9.91041 -9.91033 -9.90898 -9.90468 -9.89940 -9.89600 -1.00781 -0.99027 -0.94462 -0.92881 -0.85129 -0.78627 -0.77493 -0.71609 -0.70453 -0.68654 -0.68204 -0.67262 -0.60635 -0.58665 -0.58004 -0.56732 -0.55241 -0.51927 -0.51587 -0.50676 -0.47753 -0.46625 -0.45955 -0.43845 -0.42798 -0.42162 -0.41480 -0.40581 -0.39246 -0.39111 -0.38726 -0.38011 -0.37674 -0.36173 -0.35910 -0.35376 -0.35162 -0.34755 -0.33113 -0.32978 -0.32114 -0.31651 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0.95720 0.96778 0.97708 1.00878 1.01300 1.02579 1.05090 1.05532 1.06155 1.06758 1.07600 1.08393 1.11777 1.12582 1.12904 1.14990 1.19041 1.19288 1.20853 1.23285 1.26220 1.26748 1.28479 1.33730 1.37065 1.41573 1.45545 1.47194 1.52190 1.72107 1.74566 1.75966 1.77688 22.25351 22.32940 22.49107 22.49578 22.51467 22.56616 22.58097 22.58298 22.60252 22.62145 22.65878 22.67479 22.68211 22.70029 22.76826 22.77971 31.54174 41.51210 41.52531 41.56471 41.57823 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80910 -18.80493 -18.76066 -18.73142 -14.02716 -10.03068 -10.00565 -9.98553 -9.96297 -9.96033 -9.92738 -9.92515 -9.92186 -9.92059 -9.91053 -9.91041 -9.91033 -9.90898 -9.90468 -9.89940 -9.89600 -1.00781 -0.99027 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0.23785 1.17453 0.81397 0.78700 0.26843 0.87253 0.86690 0.74489 0.10668 0.05516 0.17024 1.17440 0.81397 0.75536 0.56681 0.93555 0.93757 0.73354 0.14199 0.02034 0.22749 1.17444 0.81407 0.75823 0.54293 0.91958 0.94640 0.72979 -0.04070 0.14258 0.23965 1.17438 0.81415 0.75167 0.53072 0.93237 0.91785 0.76766 0.10616 0.00744 0.25014 1.17460 0.81377 0.80114 0.24118 0.79304 0.92210 0.73615 0.07596 0.05504 0.17413 1.17446 0.81383 0.77317 0.34064 0.80508 0.91525 0.80556 -0.00008 -0.06650 0.19423 1.17441 0.81399 0.75674 0.56282 0.90883 0.96998 0.72268 -0.00709 0.17442 0.21661 1.17432 0.81414 0.74545 0.52554 0.90342 0.92413 0.81050 0.04853 0.16802 0.27698 1.17437 0.81417 0.75076 0.53460 0.93650 0.90984 0.77210 0.12365 -0.00908 0.25115 1.17444 0.81414 0.75976 0.51682 0.92910 0.92494 0.74005 0.08782 0.01240 0.23612 1.17444 0.81421 0.75085 0.59608 0.93220 0.66394 0.97693 0.07284 0.04343 0.19538 1.17422 0.81436 0.72594 0.68327 0.86122 0.92306 0.93608 0.11875 0.20539 0.23172 0.45604 0.06537 0.50247 0.17404 0.51245 0.21491 0.51557 0.25438 0.51552 0.25297 0.50779 0.20846 0.51260 0.26718 0.51518 0.25131 0.51528 0.25344 0.51316 0.26055 0.51312 0.26068 0.50734 0.28126 0.50865 0.26032 0.50865 0.26021 0.47517 0.14535 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 O O O O N 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 -0.289738 -0.489528 -0.291765 -0.302880 -0.509044 0.333243 0.013392 0.082754 -0.334992 0.139671 -0.307023 -0.226972 -0.252545 0.212884 0.244362 -0.293403 -0.391032 -0.258069 -0.195591 -0.220304 -0.673999 0.478591 0.323492 0.272640 0.230055 0.231509 0.283753 0.220218 0.233510 0.231283 0.226290 0.226195 0.211399 0.231028 0.231139 0.379480 0.00000 -3.43742196e-01 -1.91864570e+00 -6.95818732e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8737 -4.8767 -0.1769 4.9575 -97.4004 -104.2513 -127.0598 -5.6630 0.6080 0.3698 12.1701 5.3193 -17.4893 -5.6630 0.6080 0.3698 44.1577 -29.5948 4.5629 -27.2663 -37.3919 -0.2323 -6.5644 2.0060 0.6121 -3.2919 -6626.8891 -2537.2375 -155.0034 -115.8294 -93.1723 -192.2704 -36.7009 -119.1996 -44.3606 -1439.8751 -1376.8178 -532.2872 -8.2149 -29.8783 -3.6351 0 -973.1614938 7.04E-9 1.091E-5 9.0481441,3.9547358,-13.0028799,-4.2102927,0.4520192,0.2749028 C01 [X(C16H15N1O4)] -0.3437422 -1.9186457 -0.0695819 @ 0.000031319 0.000002431 0.000019395 -0.000028872 -0.000011034 0.000025018 -0.000000750 -0.000011952 -0.000002617 -0.000012066 0.000005494 -0.000007571 -0.000003915 -0.000019118 -0.000015831 -0.000003037 -0.000001452 0.000015031 -0.000008472 -0.000014279 0.000002602 0.000001593 -0.000004880 -0.000005414 0.000011518 0.000010381 -0.000012282 0.000006022 0.000017625 0.000014027 -0.000006396 -0.000000351 0.000000843 -0.000011063 -0.000001206 0.000005175 0.000007794 0.000001617 -0.000001389 -0.000014116 -0.000017273 -0.000006827 0.000017180 0.000028713 -0.000020913 -0.000016548 0.000009598 -0.000001257 -0.000002780 -0.000002919 0.000008591 0.000008960 -0.000008137 0.000002146 0.000002483 0.000010260 0.000003981 -0.000001915 -0.000042431 -0.000015385 0.000001677 0.000017990 -0.000007552 0.000004278 0.000010706 0.000003935 -0.000003277 -0.000003268 0.000005393 0.000000294 0.000001206 -0.000000758 -0.000003077 -0.000001349 -0.000002666 -0.000001322 -0.000002280 0.000009295 0.000000074 0.000002349 0.000001564 0.000002330 0.000002534 -0.000002176 -0.000000824 0.000001405 -0.000009425 0.000000249 0.000001687 0.000001160 0.000008306 0.000019042 -0.000003156 -0.000002258 0.000015515 0.000013687 0.000002012 -0.000002469 0.000002910 0.000001810 -0.000004983 -0.000000231 0.000002703 -0.000005511 -0.000000112 0.000010085 -0.000003660 -0.000019189 270.17549999999983 AuxInfo=1/0/N:21,20,13,18,12,19,11,16,9,17,7,8,6,15,10,14,5,2,3,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s6;;s6;s3s5s8;s7;s9;s11s12;s1s4s7;s2s8;s8;s15;s16;s17s18;s1;s20;s5;s9;s11;s12;s13;s16;s17;s18;s19;s20;s20;s21;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000087440 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H15NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.17549999999983 0 1 AuxInfo=1/0/N:21,20,13,18,12,19,11,16,9,17,7,8,6,15,10,14,5,2,3,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s6;;s6;s3s5s8;s7;s9;s11s12;s1s4s7;s2s8;s8;s15;s16;s17s18;s1;s20;s5;s9;s11;s12;s13;s16;s17;s18;s19;s20;s20;s21;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21233.inp" -scrdir="/scratch/" chk=000087440-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 000087440 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 16 16 16 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 (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| 0.000127 0.000034 0.133972 0.028809 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.431252e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1574.0332272917 240 564 240 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 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 0 270.17549999999983 AuxInfo=1/0/N:21,20,13,18,12,19,11,16,9,17,7,8,6,15,10,14,5,2,3,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s6;;s6;s3s5s8;s7;s9;s11s12;s1s4s7;s2s8;s8;s15;s16;s17s18;s1;s20;s5;s9;s11;s12;s13;s16;s17;s18;s19;s20;s20;s21;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.058623 0.000000 6.567816 4.228576 0.000000 2.319822 2.743776 5.110099 0.000000 4.336496 2.673755 2.357430 2.757966 0.000000 3.760289 3.930545 2.945621 3.001611 1.416892 0.000000 2.402080 4.376039 4.383761 2.448966 2.484359 1.446624 0.000000 6.533250 2.402343 2.399933 4.458094 2.503220 3.857587 4.972725 0.000000 4.859188 5.155043 2.792227 4.420370 2.486182 1.428550 2.462602 4.511418 0.000000 5.737030 2.961923 1.274930 4.016696 1.402726 2.517285 3.812649 1.513999 3.004151 0.000000 2.702431 5.798513 5.322990 3.686739 3.776822 2.480159 1.423634 6.278716 2.816358 4.995632 0.000000 4.989299 6.387073 4.124812 5.183939 3.769951 2.467601 2.830693 5.913677 1.405703 4.409022 2.424727 0.000000 4.103111 6.674714 5.239590 4.905110 4.291455 2.874597 2.468366 6.688683 2.456789 5.252727 1.403066 1.415107 0.000000 1.398161 3.840701 5.228430 1.265383 2.952182 2.563601 1.481757 5.145863 3.842543 4.348295 2.493926 4.311272 3.799524 0.000000 6.303476 1.397108 3.736967 4.028568 3.032765 4.443594 5.241392 1.423796 5.410796 2.628026 6.645144 6.765210 7.311904 5.000844 0.000000 7.929393 3.689028 2.748756 5.878281 3.761618 5.002765 6.242825 1.420982 5.371336 2.488772 7.476246 6.764406 7.715784 6.536051 2.427863 0.000000 7.511060 2.455024 4.874321 5.195437 4.445320 5.857596 6.627269 2.477147 6.793121 3.908982 8.039326 8.161253 8.726214 6.271717 1.414456 2.813839 0.000000 8.924480 4.213673 4.155138 6.738090 4.970355 6.290262 7.445103 2.473255 6.755980 3.811843 8.738242 8.154787 9.063948 7.557008 2.817078 1.407457 2.444958 0.000000 8.739632 3.732374 5.040397 6.448608 5.245484 6.650136 7.609470 2.859824 7.370903 4.369231 8.985319 8.773474 9.512972 7.442497 2.442912 2.440404 1.409519 1.415453 0.000000 1.492226 5.290542 7.625482 2.715130 5.291007 5.008706 3.773061 7.173005 6.228050 6.643161 4.193937 6.462601 5.593167 2.450362 6.653305 8.592985 7.680997 9.418833 9.012903 0.000000 2.420902 6.815639 8.948907 4.208516 6.659929 6.180387 4.812298 8.659763 7.253607 8.041909 4.825593 7.234052 6.144263 3.721374 8.176700 10.078286 9.202297 10.934359 10.537860 1.525373 0.000000 3.907318 1.845127 3.259005 1.937663 1.041690 2.097986 2.628816 2.626471 3.396658 2.095246 4.044134 4.564387 4.839491 2.523512 2.620400 4.029640 3.998598 5.038847 5.025203 4.620574 6.073804 0.000000 5.844267 5.296599 2.022476 5.105017 2.699202 2.166640 3.445364 4.146292 1.089636 2.662988 3.905985 2.175703 3.446353 4.722623 5.265390 4.754355 6.571744 6.161463 6.950242 7.156314 8.257656 3.727861 0.000000 2.265839 6.353457 6.362818 3.920461 4.641552 3.457172 2.160557 7.133270 3.908756 5.938996 1.092609 3.424102 2.173273 2.655107 7.343951 8.393004 8.702880 9.605504 9.742378 3.669027 4.003892 4.724873 4.998340 0.000000 6.053203 7.305312 4.510445 6.263443 4.642603 3.449849 3.926588 6.564397 2.158620 5.052461 3.422086 1.095969 2.181595 5.407236 7.550255 7.245629 8.916730 8.652534 9.404170 7.534729 8.247423 5.518545 2.491717 4.338700 0.000000 4.712897 7.744679 6.240559 5.842878 5.386037 3.969181 3.458645 7.775025 3.449643 6.326729 2.173052 2.188485 1.094584 4.666790 8.405253 8.775775 9.819472 10.134773 10.604705 6.163941 6.475721 5.916807 4.353647 2.513556 2.526170 0.000000 8.314697 4.545292 2.317037 6.434626 3.997619 5.034119 6.394310 2.146303 5.103276 2.600545 7.499815 6.440441 7.537757 6.919130 3.405657 1.094525 3.907955 2.188486 3.443975 9.129739 10.572441 4.510675 4.310706 8.489333 6.769300 8.552401 0.000000 7.618118 2.704083 5.858644 5.313157 5.115197 6.490176 7.072166 3.465412 7.555114 4.802677 8.495733 8.882538 9.314713 6.494554 2.179348 3.911356 1.097554 3.443084 2.181014 7.572759 9.066541 4.484093 7.444631 9.051358 9.705831 10.397542 5.005361 0.000000 9.969525 5.307954 4.772083 7.809898 5.913392 7.175617 8.397210 3.459428 7.496894 4.661841 9.647277 8.873503 9.873522 8.591903 3.911479 2.173231 3.438346 1.094420 2.182379 10.499549 12.011931 6.069535 6.792837 10.552853 9.272228 10.924369 2.528239 4.350726 0.000000 9.672625 4.621441 6.105750 7.360987 6.322469 7.731902 8.655263 3.955233 8.466305 5.464322 10.042999 9.868873 10.599053 8.411310 3.434272 3.436785 2.171244 2.185459 1.095423 9.843444 11.362094 6.049026 8.035530 10.773474 10.495347 11.691726 4.358862 2.506730 2.522620 0.000000 2.119244 4.996287 7.610730 2.659322 5.284015 5.179962 4.085600 6.964873 6.459299 6.569545 4.677584 6.819402 6.059793 2.708772 6.348912 8.365267 7.293028 9.111048 8.634109 1.105254 2.199861 4.532533 7.322068 4.271641 7.898079 6.696112 8.960397 7.126931 10.191612 9.422002 0.000000 2.119064 4.956299 7.615607 2.649210 5.278382 5.174605 4.079433 6.965899 6.454637 6.569852 4.671847 6.814688 6.054704 2.702164 6.336310 8.378670 7.285254 9.126013 8.640314 1.105237 2.200258 4.519245 7.318238 4.265964 7.893668 6.691338 8.979807 7.109053 10.213148 9.429639 1.789453 0.000000 3.393414 7.268391 9.786676 4.843917 7.455784 7.111970 5.793677 9.284813 8.252585 8.806301 5.906771 8.302092 7.239893 4.582469 8.657553 10.703025 9.564586 11.458104 10.939084 2.164970 1.105336 6.769839 9.229007 5.107218 9.328056 7.580832 11.276333 9.305220 12.547489 11.692121 2.548256 2.548288 0.000000 2.675762 7.267622 9.133732 4.634376 6.907072 6.305284 4.909429 9.006163 7.274459 8.296631 4.734987 7.131309 5.972563 3.998902 8.606050 10.417203 9.680875 11.328136 10.993921 2.178958 1.103373 6.405461 8.303820 3.839743 8.100721 6.202288 10.856819 9.593726 12.395539 11.846354 3.114212 2.549061 1.790681 0.000000 2.676596 7.294747 9.129963 4.640201 6.911623 6.310185 4.915198 9.005346 7.279248 8.296570 4.741634 7.136685 5.978758 4.003771 8.615139 10.406390 9.686394 11.315916 10.988742 2.179122 1.103405 6.414941 8.307770 3.847250 8.105931 6.208621 10.840841 9.606532 12.377641 11.839893 2.548256 3.114616 1.790541 1.790443 0.000000 5.247110 0.985978 5.210879 2.969579 3.589007 4.755218 4.993663 3.269682 6.045991 3.946420 6.393823 7.222425 7.387612 4.197734 2.016819 4.439598 2.567559 4.726675 3.966393 5.196843 6.702608 2.662502 6.251239 6.820979 8.179055 8.431845 5.377475 2.391536 5.808102 4.685568 4.814187 4.773054 7.010737 7.220911 7.247812 0.000000 C16H15NO4 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 0 270.17549999999983 AuxInfo=1/0/N:21,20,13,18,12,19,11,16,9,17,7,8,6,15,10,14,5,2,3,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s6;;s6;s3s5s8;s7;s9;s11s12;s1s4s7;s2s8;s8;s15;s16;s17s18;s1;s20;s5;s9;s11;s12;s13;s16;s17;s18;s19;s20;s20;s21;s21;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4802390 0.1803247 0.1313448 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 63321 LenC2= 10410 LenP2D= 32974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.91D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 232 232 232 232 232 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -972.755788628262 -972.606943181827 0.148845446434 -973.004986782147 -0.398043600319 -973.083456913937 -0.078470131790 -973.154486137613 -0.071029223676 -973.160667307000 -0.006181169387 -973.161392957649 -0.000725650649 -973.161460824726 -0.000067867077 -973.161484155504 -0.000023330778 -973.161492640755 -0.000008485251 -973.161492523309 0.000000117446 -973.161492966987 -0.000000443678 -973.161493048333 -0.000000081347 -973.161493077872 -0.000000029539 -973.161493081263 -0.000000003391 -973.161493081393 -0.000000000130 -973.161493081424 -0.000000000031 -973.161493081 17 9.684731638057e+02 -5.420595264298e+03 1.904927380119e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390998. IVT= 194698 IEndB= 194698 NGot= 939524096 MDV= 521131739 LenX= 521131739 LenY= 521073698 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= 28920 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425207076. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 7.46D+02 1.82D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 2.28D+02 2.61D+00. 108 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 9.40D-01 9.35D-02. 108 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 4.12D-04 2.21D-03. 86 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 9.07D-08 3.83D-05. 19 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 7.76D-12 2.52D-07. 2 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 1.72D-15 3.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 539 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.790 15.844 242.673 -1.426 0.696 84.355 557.430 15.446 503.021 -3.895 2.929 128.209 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2792.100S 2017-06-15T15:44:25.000+02:00 -18.80909 -18.80492 -18.76066 -18.73143 -14.02715 -10.03068 -10.00565 -9.98552 -9.96297 -9.96033 -9.92739 -9.92515 -9.92185 -9.92058 -9.91053 -9.91041 -9.91033 -9.90898 -9.90468 -9.89940 -9.89600 -1.00780 -0.99027 -0.94462 -0.92880 -0.85129 -0.78627 -0.77494 -0.71609 -0.70453 -0.68654 -0.68204 -0.67262 -0.60635 -0.58665 -0.58004 -0.56732 -0.55241 -0.51927 -0.51587 -0.50676 -0.47753 -0.46624 -0.45955 -0.43845 -0.42797 -0.42162 -0.41480 -0.40581 -0.39246 -0.39111 -0.38726 -0.38011 -0.37674 -0.36173 -0.35909 -0.35377 -0.35162 -0.34755 -0.33113 -0.32978 -0.32113 -0.31651 -0.31056 -0.30440 -0.30269 -0.29690 -0.27103 -0.25747 -0.23381 -0.23294 -0.22975 -0.21100 -0.20042 -0.19634 -0.08992 -0.07063 -0.03738 -0.02998 0.00689 0.01791 0.02176 0.05175 0.08273 0.08683 0.10123 0.10556 0.10877 0.12052 0.12905 0.13270 0.13514 0.14120 0.14976 0.15852 0.15964 0.16253 0.16561 0.17299 0.17889 0.18490 0.18627 0.19464 0.19883 0.20957 0.22056 0.22667 0.23456 0.24194 0.24679 0.25376 0.25882 0.26163 0.26689 0.26748 0.27789 0.27870 0.28214 0.28908 0.29478 0.29771 0.30615 0.31605 0.32482 0.32580 0.32958 0.34058 0.34248 0.35281 0.35576 0.36019 0.36578 0.37188 0.37744 0.37877 0.38314 0.38893 0.39309 0.39610 0.40079 0.40504 0.41301 0.41544 0.42685 0.43669 0.44195 0.44565 0.45507 0.46393 0.46774 0.48164 0.50358 0.50450 0.51344 0.52764 0.53788 0.54274 0.56780 0.57358 0.59686 0.60632 0.60690 0.61590 0.62583 0.63430 0.65798 0.67624 0.68116 0.69452 0.70434 0.72167 0.73433 0.75276 0.77464 0.79885 0.80189 0.82546 0.84998 0.85925 0.86689 0.87546 0.89424 0.90721 0.92186 0.93863 0.95037 0.95719 0.96777 0.97707 1.00877 1.01299 1.02576 1.05087 1.05531 1.06154 1.06757 1.07600 1.08394 1.11774 1.12582 1.12901 1.14989 1.19039 1.19286 1.20853 1.23285 1.26220 1.26748 1.28479 1.33730 1.37065 1.41573 1.45546 1.47194 1.52190 1.72108 1.74566 1.75966 1.77689 22.25351 22.32940 22.49107 22.49578 22.51467 22.56616 22.58097 22.58298 22.60252 22.62145 22.65879 22.67479 22.68212 22.70029 22.76827 22.77971 31.54175 41.51211 41.52531 41.56471 41.57823 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 O O O O N 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 -0.289689 -0.489553 -0.291806 -0.302886 -0.509156 0.333148 0.013590 0.082675 -0.335133 0.139839 -0.306914 -0.226991 -0.252586 0.212879 0.244540 -0.293394 -0.391053 -0.258055 -0.195610 -0.220372 -0.673949 0.478563 0.323505 0.272569 0.230061 0.231514 0.283760 0.220213 0.233509 0.231280 0.226301 0.226203 0.211383 0.231016 0.231126 0.379471 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N C C C C C C C C C C C C C C C C -0.289689 -0.110083 -0.291806 -0.302886 -0.030593 0.333148 0.013590 0.082675 -0.011628 0.139839 -0.034345 0.003070 -0.021071 0.212879 0.244540 -0.009634 -0.170839 -0.024546 0.035669 0.232132 -0.000424 0.00000 4.87720280e-01 -1.88849653e+00 1.62964445e-03 3.13790187e+02 1.58443835e+01 2.42673354e+02 -1.42606885e+00 6.95663973e-01 8.43553283e+01 -9.3376 -6.9036 -0.0009 0.0003 0.0004 1.9155 3.0442 26.3271 32.3668 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.2212 26.2970 32.3296 64.2920 73.5711 89.2915 113.8744 120.2303 124.6747 173.7530 182.8742 223.6967 237.8093 247.9409 296.5808 298.7934 313.6813 336.0953 375.3198 378.8103 387.8623 435.0745 438.4177 493.9689 514.5070 523.4060 540.6079 542.8593 578.4966 648.4612 664.8583 676.1596 680.5407 755.0358 762.3494 770.8460 781.2187 786.8785 799.5950 809.2413 820.3635 857.1724 858.3912 875.1104 905.2523 960.2426 980.5051 986.4808 1002.2589 1013.0124 1016.8800 1031.5593 1044.8200 1050.2987 1057.7358 1082.2191 1112.1319 1128.3713 1136.5103 1139.4378 1169.8433 1176.4100 1218.2588 1233.3472 1241.0841 1248.4273 1263.3355 1286.5290 1294.6312 1356.2975 1378.4197 1392.1235 1400.0542 1432.7689 1434.7035 1455.5661 1462.7203 1473.6943 1483.1355 1486.9142 1509.3126 1551.5922 1580.6785 1591.5409 1607.2369 1616.8595 1628.4726 2995.6598 3006.9152 3065.1523 3092.2029 3107.1450 3118.9635 3134.4619 3142.4761 3156.6481 3157.7969 3173.0833 3182.2478 3199.4821 3209.8466 3624.1103 5.8116 3.4154 6.0300 4.6571 4.3413 2.7154 4.9729 4.5226 4.5599 4.0690 5.3009 6.3201 2.1940 1.9876 4.7949 5.4990 6.5883 1.0844 4.2752 5.9886 8.8704 3.5563 3.6899 5.9971 5.5373 3.3922 3.4189 6.7805 6.9761 6.5344 6.8895 4.2833 4.8165 2.2542 2.5896 1.9837 7.1475 1.6383 1.1277 4.9716 5.3389 1.5098 4.4726 6.2384 1.3983 1.3488 1.3663 1.1004 1.3327 1.3160 2.6849 2.8221 4.9126 2.1791 2.0101 2.6047 2.2336 1.6695 1.4628 1.4466 1.0649 1.0841 2.2916 3.6779 2.7002 1.1338 1.9509 1.5480 2.1003 1.5195 5.6562 8.9485 1.2744 2.4922 2.4949 2.5599 1.0405 1.0584 2.5593 1.0872 2.4549 8.0811 5.6288 6.0849 6.3286 6.4052 3.6614 1.0359 1.0579 1.1067 1.0985 1.1024 1.0884 1.0874 1.0889 1.0933 1.0932 1.0996 1.0960 1.0944 1.0833 1.0669 0.0003 0.0014 0.0037 0.0113 0.0138 0.0128 0.0380 0.0385 0.0418 0.0724 0.1044 0.1863 0.0731 0.0720 0.2485 0.2893 0.3819 0.0722 0.3548 0.5063 0.7862 0.3966 0.4179 0.8622 0.8636 0.5475 0.5887 1.1773 1.3755 1.6189 1.7943 1.1538 1.3143 0.7571 0.8867 0.6945 2.5701 0.5977 0.4248 1.9182 2.1170 0.6536 1.9417 2.8148 0.6751 0.7328 0.7739 0.6309 0.7887 0.7956 1.6357 1.7694 3.1597 1.4163 1.3250 1.7974 1.6277 1.2524 1.1132 1.1065 0.8587 0.8840 2.0038 3.2963 2.4505 1.0412 1.8345 1.5096 2.0740 1.6469 6.3320 10.2178 1.4718 3.0143 3.0257 3.1955 1.3116 1.3543 3.3169 1.4162 3.2950 11.4624 8.2861 9.0811 9.6320 9.8656 5.7208 5.4770 5.6354 6.1259 6.1885 6.2708 6.2379 6.2943 6.3357 6.4187 6.4229 6.5228 6.5391 6.6003 6.5760 8.2561 0.0239 0.3957 4.7865 0.0515 0.4866 4.1530 0.2335 0.7077 0.6138 1.7666 7.2534 0.8737 0.5264 0.6023 0.1079 11.8945 4.5634 128.7317 12.9566 15.0331 1.9284 0.0693 2.4548 14.7146 3.8140 30.5783 1.1708 3.6379 5.0879 9.0764 1.7324 16.2956 14.3372 35.7246 59.6848 33.0120 9.2800 33.8883 9.9833 6.3212 5.3537 1.0994 15.6225 11.5910 3.7283 1.9702 3.8566 102.0868 0.5341 5.0202 5.3886 17.0644 316.4437 27.7884 53.6298 120.4940 4.0076 58.1148 5.3773 21.8241 14.0252 5.0240 185.8057 297.3106 160.0774 0.0162 79.7284 79.5019 128.1207 16.5825 61.1071 10.5344 20.0467 4.8215 89.2310 57.2105 12.2354 8.8746 103.3557 18.5829 644.9270 160.2672 216.5912 14.4375 119.1603 48.2584 16.0858 24.0457 20.2870 10.5089 29.0704 43.4121 7.9864 8.2826 11.2825 21.5368 6.9238 28.6311 8.3800 23.3304 174.9487 57.0208 8 8 8 8 7 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 0.01 0.00 -0.07 0.00 -0.02 0.40 0.00 0.00 -0.05 0.01 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 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