Gaussian 09 GINC-KIMIK2063 CBGUSER 000149265 EM64L-G09RevD.01 30-Jul-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 310.1995999999998 0 1 AuxInfo=1/0/N:24,12,13,16,17,19,21,14,23,15,11,8,9,18,20,10,22,6,5,7,3,4,2,1/E:(2,3)(4,5)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1/rA:39OOO1O1NN2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s5;s8;s5s6;s5;s9;s9;s10;s6s11;s12;s13;s2s16s17;s14;s1s19;s20;s1s7;s21s22;s2;s8;s8;s11;s12;s13;s14;s15;s16;s17;s19;s21;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16626.inp" -scrdir="/scratch/" chk=000149265.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149265 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R41 1 1 2 2 3 4 5 5 5 6 6 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 17 19 19 20 21 21 22 23 24 24 24 20 22 18 24 7 7 8 10 11 10 15 22 9 25 26 12 13 14 15 27 16 28 17 29 19 30 31 18 32 18 33 20 34 21 23 35 23 36 37 38 39 1.3282 1.3587 1.3609 1.4268 1.2665 1.2665 1.4668 1.3546 1.3548 1.3145 1.3725 1.3961 1.4911 1.0986 1.0932 1.3947 1.3949 1.4084 1.3751 1.0812 1.3948 1.0853 1.395 1.0869 1.3811 1.0865 1.0803 1.3949 1.0866 1.3949 1.0847 1.4737 1.0892 1.3401 1.4153 1.0808 1.3755 1.0811 1.0953 1.0953 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 18 8 8 10 10 3 3 4 5 5 5 9 9 25 8 8 12 5 5 6 5 5 15 9 9 16 9 9 17 10 10 19 6 6 11 12 12 18 13 13 18 2 2 16 14 14 20 1 1 19 20 20 23 1 1 7 21 21 22 2 2 2 37 37 38 1 2 5 5 5 6 7 7 7 8 8 8 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 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 22 24 10 11 11 15 4 22 22 9 25 26 25 26 26 12 13 13 6 14 14 15 27 27 16 28 28 17 29 29 19 30 30 11 31 31 18 32 32 18 33 33 16 17 17 20 34 34 19 21 21 23 35 35 7 23 23 22 36 36 37 38 39 38 39 39 104.4458 117.0806 127.1338 124.0105 108.8558 104.7508 120.1456 119.9216 119.9327 111.9073 106.5384 110.3103 110.2779 112.6511 104.7411 120.0027 119.9917 120.0055 111.1123 119.3914 129.4963 104.1118 123.571 132.3171 119.9993 121.277 118.7131 119.9971 120.7342 119.2686 126.7457 118.28 114.9499 111.1693 121.2856 127.5451 120.0082 119.6645 120.3269 119.9953 116.169 123.8358 119.9845 120.021 119.9946 126.7692 117.6792 115.5515 119.9381 114.7718 125.2901 104.092 128.5778 127.3302 115.5143 110.558 133.9277 106.1324 127.2495 126.6181 111.5535 111.5586 107.1749 112.2651 106.9722 106.9624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 20 20 24 24 18 18 18 10 10 10 11 11 11 8 8 11 11 8 8 10 10 15 15 10 10 3 3 4 4 5 5 25 25 26 26 8 8 13 13 8 8 12 12 5 5 6 6 5 5 27 27 9 9 28 28 9 9 29 29 10 10 30 30 12 12 32 32 13 13 33 33 14 14 34 34 1 1 19 19 20 20 35 35 1 1 7 7 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 22 22 18 18 24 24 24 8 8 8 8 8 8 10 10 10 10 11 11 11 11 10 10 15 15 22 22 22 22 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 19 21 7 23 16 17 37 38 39 9 25 26 9 25 26 6 14 6 14 15 27 15 27 5 14 11 31 1 23 1 23 12 13 12 13 12 13 16 28 16 28 17 29 17 29 19 30 19 30 6 31 6 31 18 32 18 32 18 33 18 33 20 34 20 34 2 17 2 17 2 16 2 16 1 21 1 21 23 35 23 35 22 36 22 36 21 36 21 36 179.9731 0.01 179.98 -0.0016 179.9982 -0.0193 63.2317 -63.2153 -179.9873 -90.0566 149.3406 36.2035 89.9938 -30.609 -143.7461 -179.975 -0.0256 -0.0192 179.9302 179.9444 -0.0248 -0.0131 -179.9823 0.0426 -179.9003 -0.0517 179.9848 -179.9721 0.004 -0.0018 179.9743 90.0064 -89.9903 -151.5909 28.4124 -34.9678 145.0355 -179.9873 1.211 0.0094 -178.7923 179.9962 0.0101 -0.0005 -179.9866 151.9688 -29.9258 -28.0924 150.0131 0.0402 -179.9991 -179.9945 -0.0338 -0.0129 -179.7633 178.8194 -0.9311 -0.0048 -179.9886 179.9815 -0.0023 179.0397 -0.8465 0.8798 -179.0064 179.9901 0.0076 -0.2612 179.7563 -179.9812 0.0013 0.0012 179.9837 2.0182 -178.0228 -178.0935 1.8655 -0.0139 179.9875 -179.9747 0.0266 0.0117 -179.9922 -179.9896 0.0065 -0.0065 179.9974 -179.9834 0.0205 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 234 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 39 39 39 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= 15225 NPrTT= 79155 LenC2= 12481 LenP2D= 39030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.70D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00540 0.01055 0.01091 0.01165 0.01193 0.01508 0.01668 0.01807 0.01821 0.02001 0.02058 0.02083 0.02131 0.02146 0.02154 0.02157 0.02169 0.02176 0.02202 0.02212 0.02238 0.02295 0.02320 0.02353 0.02390 0.02544 0.02594 0.04296 0.04686 0.05211 0.05841 0.06542 0.09908 0.10009 0.10353 0.10707 0.13527 0.14277 0.15659 0.15869 0.15938 0.15965 0.15984 0.15999 0.16004 0.16008 0.16012 0.16038 0.16068 0.16204 0.19579 0.20926 0.21738 0.22232 0.22824 0.23055 0.23177 0.23582 0.23960 0.24287 0.24593 0.24825 0.24915 0.25021 0.25174 0.25455 0.26660 0.27899 0.32145 0.33856 0.34036 0.34175 0.34225 0.34227 0.34461 0.34895 0.35153 0.35209 0.35344 0.35456 0.35804 0.35826 0.35890 0.35900 0.35960 0.36006 0.37427 0.39341 0.41478 0.42400 0.43550 0.44335 0.44832 0.45284 0.45790 0.46310 0.46593 0.46874 0.47181 0.47399 0.49132 0.50183 0.51067 0.52774 0.53263 0.53601 0.56269 0.61368 0.76664 0.77271 RFO step: Lambda=-5.56361673D-08. 1 2 0.00181496 0.00000086 0.00000039 0.00000008 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 R41 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 2.67996 2.64575 2.64633 2.76957 2.46311 2.45250 2.80653 2.66278 2.63076 2.58729 2.62195 2.69517 2.88231 2.08863 2.08829 2.68211 2.67265 2.71949 2.65754 2.05466 2.65745 2.07339 2.66716 2.07314 2.60501 2.06922 2.05529 2.67855 2.06675 2.68149 2.06704 2.70971 2.06893 2.66314 2.69836 2.05601 2.63571 2.05352 2.09254 2.09273 2.07790 1.85169 2.05528 2.21724 2.19521 1.87067 1.84730 2.17957 2.02887 2.07475 1.99008 1.85369 1.89619 1.93281 1.91962 1.86636 2.10221 2.11139 2.06952 1.92522 2.14932 2.20863 1.85245 2.13144 2.29924 2.11216 2.09763 2.07339 2.11605 2.09049 2.07658 2.16084 2.05478 2.06743 1.92912 2.11971 2.23435 2.09021 2.11787 2.07501 2.08362 2.08573 2.11383 2.01332 2.17507 2.09480 2.14523 2.08878 2.04917 2.05830 1.89791 2.32698 1.88256 2.18604 2.21458 2.05799 1.93695 2.28825 1.85567 2.23946 2.18805 1.94260 1.94349 1.83326 1.91448 1.91444 1.91397 3.13760 -0.00195 -3.13975 0.00141 -3.11599 0.02292 1.05761 -1.08456 3.12817 -1.21847 2.93135 0.92908 1.90991 -0.22346 -2.22572 3.13473 -0.01162 0.00436 3.14119 -3.13321 0.01836 -0.00266 -3.13428 -0.00417 -3.14081 0.00247 3.14129 3.13949 -0.00156 -0.00250 3.13963 2.17858 -0.97549 -2.01531 1.11381 0.04383 -3.11024 3.12343 -0.02277 -0.00598 3.13101 -3.12612 0.02809 0.00322 -3.12575 -3.11412 0.04516 0.02192 -3.10199 0.00016 -3.13844 3.13043 -0.00817 0.00416 3.13075 -3.13289 -0.00630 0.00131 -3.13655 3.13037 -0.00748 -3.13540 0.00104 -0.01161 3.12483 3.13955 0.00050 0.01259 -3.12646 3.14119 -0.00320 -0.00420 3.13459 -0.00837 3.13055 3.13827 -0.00599 0.00178 -3.14154 -3.13732 0.00254 -0.00089 3.13982 -3.14072 -0.00001 -0.00033 -3.14108 3.14075 0.00000 0.00005 -0.00005 -0.00004 -0.00002 -0.00004 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -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 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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0.00049 -0.00010 0.00000 0.00022 0.00040 0.00024 0.00042 0.00085 0.00084 0.00073 0.00072 0.00066 0.00065 -0.00005 0.00002 -0.00005 0.00003 0.00000 0.00030 0.00000 0.00029 0.00025 0.00054 -0.00022 0.00008 0.00009 -0.00002 -0.00004 -0.00015 0.00001 0.00001 -0.00006 -0.00007 0.00008 0.00017 -0.00021 -0.00012 0.00039 -0.00027 0.00009 -0.00057 -0.00012 0.00007 -0.00011 0.00008 0.00009 -0.00012 0.00000 -0.00021 -0.00070 -0.00069 -0.00005 -0.00005 -0.00010 -0.00006 -0.00010 -0.00007 0.00004 0.00008 0.00001 0.00004 0.00003 0.00000 -0.00014 -0.00017 0.00020 -0.00017 -0.00010 -0.00005 -0.00006 0.00001 0.00009 -0.00003 -0.00001 0.00003 -0.00002 0.00006 0.00001 0.00001 -0.00001 0.00008 -0.00004 -0.00004 0.00003 0.00002 -0.00002 0.00000 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00004 0.00000 -0.00003 0.00002 -0.00004 0.00000 -0.00008 0.00004 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00006 0.00000 0.00005 -0.00007 0.00002 -0.00004 0.00004 0.00000 -0.00003 -0.00007 -0.00014 0.00015 0.00005 0.00002 -0.00001 -0.00008 0.00013 -0.00004 0.00002 0.00001 -0.00003 -0.00004 0.00001 0.00002 0.00006 -0.00002 -0.00004 -0.00002 0.00002 -0.00001 0.00008 0.00001 -0.00009 0.00004 0.00001 -0.00005 -0.00004 -0.00002 0.00006 0.00006 -0.00004 -0.00002 0.00007 -0.00005 -0.00002 -0.00013 0.00012 0.00001 -0.00016 -0.00003 0.00019 0.00004 0.00007 -0.00011 -0.00001 0.00011 -0.00010 -0.00007 -0.00005 0.00012 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00004 0.00011 0.00011 0.00018 -0.00008 -0.00191 -0.00220 0.00130 0.00132 0.00128 0.00096 0.00104 0.00105 0.00108 0.00116 0.00117 -0.00002 -0.00031 -0.00013 -0.00041 -0.00012 0.00015 -0.00002 0.00025 0.00022 0.00052 -0.00023 0.00001 0.00042 0.00075 0.00043 0.00076 0.00067 0.00079 0.00048 0.00060 0.00051 0.00063 0.00020 0.00037 0.00009 0.00026 -0.00027 -0.00008 -0.00015 0.00003 -0.00022 -0.00012 -0.00055 -0.00045 0.00016 -0.00011 -0.00015 -0.00042 0.00004 0.00001 -0.00012 -0.00015 0.00008 -0.00007 -0.00010 -0.00025 0.00026 -0.00021 0.00016 -0.00030 -0.00039 -0.00011 -0.00036 -0.00008 0.00035 0.00005 0.00051 0.00020 -0.00051 -0.00051 -0.00006 -0.00005 -0.00009 -0.00007 -0.00009 -0.00007 0.00004 0.00006 0.00001 0.00004 0.00003 0.00000 -0.00028 -0.00031 2.68016 2.64558 2.64622 2.76952 2.46305 2.45250 2.80662 2.66274 2.63075 2.58732 2.62193 2.69523 2.88232 2.08864 2.08828 2.68220 2.67261 2.71945 2.65757 2.05468 2.65743 2.07339 2.66719 2.07313 2.60500 2.06923 2.05529 2.67858 2.06675 2.68146 2.06707 2.70967 2.06892 2.66306 2.69841 2.05602 2.63571 2.05352 2.09255 2.09273 2.07791 1.85163 2.05529 2.21729 2.19514 1.87070 1.84725 2.17960 2.02887 2.07471 1.99001 1.85354 1.89634 1.93287 1.91964 1.86635 2.10213 2.11151 2.06948 1.92524 2.14934 2.20859 1.85241 2.13146 2.29926 2.11222 2.09760 2.07336 2.11603 2.09051 2.07658 2.16092 2.05479 2.06734 1.92917 2.11972 2.23430 2.09017 2.11784 2.07507 2.08368 2.08569 2.11381 2.01339 2.17502 2.09478 2.14510 2.08890 2.04917 2.05813 1.89789 2.32716 1.88259 2.18612 2.21447 2.05798 1.93706 2.28815 1.85560 2.23941 2.18817 1.94262 1.94349 1.83326 1.91446 1.91441 1.91401 3.13770 -0.00184 -3.13956 0.00133 -3.11791 0.02072 1.05891 -1.08324 3.12944 -1.21751 2.93239 0.93013 1.91099 -0.22230 -2.22455 3.13471 -0.01193 0.00423 3.14078 -3.13334 0.01851 -0.00268 -3.13402 -0.00395 -3.14029 0.00224 3.14130 3.13991 -0.00080 -0.00207 3.14039 2.17925 -0.97470 -2.01483 1.11441 0.04434 -3.10961 3.12363 -0.02240 -0.00589 3.13126 -3.12639 0.02801 0.00307 -3.12571 -3.11433 0.04504 0.02137 -3.10244 0.00032 -3.13854 3.13027 -0.00859 0.00421 3.13077 -3.13301 -0.00645 0.00139 -3.13661 3.13027 -0.00773 -3.13514 0.00083 -0.01144 3.12452 3.13916 0.00039 0.01223 -3.12655 3.14154 -0.00315 -0.00370 3.13480 -0.00889 3.13004 3.13821 -0.00605 0.00169 3.14158 -3.13741 0.00247 -0.00086 3.13988 -3.14070 0.00004 -0.00030 -3.14107 3.14046 -0.00031 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000011 0.005779 0.001815 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.468112e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 4 5 5 5 6 6 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 16 16 17 17 19 19 20 21 21 22 23 24 24 24 20 22 18 24 7 7 8 10 11 10 15 22 9 25 26 12 13 14 15 27 16 28 17 29 19 30 31 18 32 18 33 20 34 21 23 35 23 36 37 38 39 1.4182 1.4001 1.4004 1.4656 1.3034 1.2978 1.4852 1.4091 1.3921 1.3691 1.3875 1.4262 1.5253 1.1053 1.1051 1.4193 1.4143 1.4391 1.4063 1.0873 1.4063 1.0972 1.4114 1.0971 1.3785 1.095 1.0876 1.4174 1.0937 1.419 1.0938 1.4339 1.0948 1.4093 1.4279 1.088 1.3948 1.0867 1.1073 1.1074 1.0996 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 20 18 8 8 10 10 3 3 4 5 5 5 9 9 25 8 8 12 5 5 6 5 5 15 9 9 16 9 9 17 10 10 19 6 6 11 12 12 18 13 13 18 2 2 16 14 14 20 1 1 19 20 20 23 1 1 7 21 21 22 2 2 2 37 37 38 1 2 5 5 5 6 7 7 7 8 8 8 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 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 22 24 10 11 11 15 4 22 22 9 25 26 25 26 26 12 13 13 6 14 14 15 27 27 16 28 28 17 29 29 19 30 30 11 31 31 18 32 32 18 33 33 16 17 17 20 34 34 19 21 21 23 35 35 7 23 23 22 36 36 37 38 39 38 39 39 106.0941 117.7591 127.0384 125.7764 107.1818 105.8423 124.8801 116.2456 118.8743 114.0234 106.2083 108.6434 110.7419 109.9863 106.9346 120.4479 120.9735 118.5748 110.3072 123.1471 126.545 106.1375 122.1227 131.7367 121.0177 120.1851 118.7967 121.2407 119.776 118.9794 123.807 117.7303 118.4552 110.5306 121.4503 128.0189 119.7602 121.3448 118.8895 119.3826 119.5034 121.1136 115.3545 124.6222 120.0231 122.9126 119.6782 117.4086 117.9316 108.7423 133.3259 107.8626 125.251 126.8863 117.9141 110.9788 131.1071 106.3221 128.3118 125.3662 111.3031 111.3538 105.038 109.6917 109.6895 109.6625 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 20 20 24 24 18 18 18 10 10 10 11 11 11 8 8 11 11 8 8 10 10 15 15 10 10 3 3 4 4 5 5 25 25 26 26 8 8 13 13 8 8 12 12 5 5 6 6 5 5 27 27 9 9 28 28 9 9 29 29 10 10 30 30 12 12 32 32 13 13 33 33 14 14 34 34 1 1 19 19 20 20 35 35 1 1 7 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 20 20 22 22 18 18 24 24 24 8 8 8 8 8 8 10 10 10 10 11 11 11 11 10 10 15 15 22 22 22 22 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 19 21 7 23 16 17 37 38 39 9 25 26 9 25 26 6 14 6 14 15 27 15 27 5 14 11 31 1 23 1 23 12 13 12 13 12 13 16 28 16 28 17 29 17 29 19 30 19 30 6 31 6 31 18 32 18 32 18 33 18 33 20 34 20 34 2 17 2 17 2 16 2 16 1 21 1 21 23 35 23 35 22 36 22 36 21 36 21 179.771 -0.1116 -179.8942 0.0808 -178.5332 1.3133 60.5965 -62.1407 179.2308 -69.8135 167.9538 53.2324 109.4295 -12.8032 -127.5245 179.6068 -0.6658 0.2497 179.977 -179.52 1.0517 -0.1524 -179.5808 -0.239 -179.9549 0.1414 179.9827 179.8798 -0.0892 -0.1434 179.8876 124.8235 -55.8912 -115.4686 63.8167 2.5114 -178.2034 178.9594 -1.3044 -0.3428 179.3934 -179.1137 1.6095 0.1846 -179.0921 -178.4257 2.5875 1.256 -177.7307 0.009 -179.8191 179.3602 -0.468 0.2386 179.379 -179.5012 -0.3608 0.0748 -179.7108 179.3572 -0.4285 -179.6449 0.0596 -0.665 179.0395 179.8827 0.0286 0.7211 -179.133 179.977 -0.1832 -0.2408 179.599 -0.4796 179.3676 179.8096 -0.3433 0.1021 180.0029 -179.7553 0.1455 -0.0513 179.8983 -179.95 -0.0005 -0.0191 -179.9705 179.9515 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.1995999999998 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0.74743 0.51352 0.94341 0.88791 0.83452 0.15833 0.09173 0.22082 1.17439 0.81400 0.77975 0.26348 0.95006 0.80605 0.81335 -0.14357 0.05240 0.13692 1.17435 0.81401 0.74990 0.56692 0.85406 0.82659 0.93300 0.11841 0.18508 0.15484 1.17431 0.81387 0.78159 0.25983 0.94059 0.84143 0.81421 -0.01624 0.02836 -0.06535 1.17423 0.81415 0.74909 0.51491 0.87798 0.86288 0.94616 0.08647 0.17610 0.17528 1.17419 0.81409 0.77719 0.20951 0.80920 0.87572 0.91757 0.07438 0.08858 0.03125 1.17433 0.81413 0.75702 0.51658 0.91912 0.83947 0.88267 0.18130 0.15431 0.10096 1.17427 0.81430 0.74879 0.68032 0.70769 0.98311 0.97802 0.05442 0.22580 0.19845 0.51645 0.23951 0.51717 0.23516 0.51320 0.22508 0.52014 0.22978 0.52142 0.25058 0.51936 0.23303 0.51815 0.22097 0.51475 0.22790 0.51973 0.22786 0.51297 0.21776 0.50983 0.20830 0.50834 0.19766 0.51652 0.25872 0.51646 0.25895 0.51599 0.22964 7.1894 -1.4403 -1.9781 7.5944 -123.2914 -152.5461 -137.0175 16.8233 23.0747 -12.3623 14.3270 -14.9277 0.6008 16.8233 23.0747 -12.3623 257.8224 19.7182 -16.5662 84.0856 -46.7379 -95.0515 -10.4623 -20.9917 -3.5939 7.6278 -8751.3880 -4038.8849 -915.2758 831.3535 347.2738 8.7492 -42.7485 95.0758 -3.1572 -2108.4453 -1636.6994 -841.3408 -233.7500 24.0418 32.3093 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.1995999999998 AuxInfo=1/0/N:24,12,13,16,17,19,21,14,23,15,11,8,9,18,20,10,22,6,5,7,3,4,2,1/E:(2,3)(4,5)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1/rA:39OOO1O1NN2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s5;s8;s5s6;s5;s9;s9;s10;s6s11;s12;s13;s2s16s17;s14;s1s19;s20;s1s7;s21s22;s2;s8;s8;s11;s12;s13;s14;s15;s16;s17;s19;s21;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.690750 0.000000 3.585414 8.171892 0.000000 2.710231 6.476328 2.306062 0.000000 5.160836 6.536382 8.609810 6.906468 0.000000 5.248342 7.883081 8.826500 7.621939 2.280158 0.000000 2.421552 7.241425 1.303424 1.297805 7.327088 7.658286 0.000000 5.162985 5.763052 8.307951 6.341600 1.485153 3.717578 7.004573 0.000000 5.009199 4.238481 7.890943 5.873244 2.525167 4.466319 6.614190 1.525252 0.000000 4.286804 6.869868 7.857095 6.444204 1.409081 1.369134 6.627474 2.590803 3.294795 0.000000 6.427093 7.427414 9.935283 8.288378 1.392138 2.295954 8.664912 2.561482 3.576248 2.254441 0.000000 4.444422 3.681500 6.854201 4.727780 3.653815 5.420166 5.615612 2.556346 1.419314 4.123114 4.868114 0.000000 5.934388 3.758503 8.796018 6.884662 3.103606 4.762505 7.559142 2.558710 1.414307 3.866414 3.753068 2.436178 0.000000 2.848869 6.534756 6.425032 5.113788 2.504807 2.508382 5.208766 3.090638 3.438698 1.439093 3.636391 3.763004 4.235701 0.000000 6.441400 8.176963 10.024823 8.639934 2.236975 1.387475 8.812397 3.682562 4.578939 2.199269 1.406309 5.773124 4.687599 3.604133 0.000000 4.956940 2.381201 6.852745 4.819545 4.841983 6.433189 5.730383 3.854680 2.459478 5.207667 5.976488 1.406261 2.820685 4.748072 6.819178 0.000000 6.338045 2.496513 8.808438 6.963113 4.442789 5.888004 7.658378 3.861948 2.462286 5.008536 5.106380 2.825454 1.411399 5.136254 5.924217 2.456690 0.000000 5.899057 1.400377 7.891572 6.025347 5.163367 6.637704 6.812371 4.366392 2.841247 5.584482 6.077074 2.442432 2.443526 5.355089 6.885708 1.417427 1.418984 0.000000 2.443857 7.300571 5.915129 5.095787 3.776972 3.021794 4.841685 4.468976 4.719705 2.485731 4.731919 4.874053 5.413783 1.378513 4.352393 5.676047 6.150806 6.267420 0.000000 1.418174 7.404319 4.565930 4.100855 4.975266 4.455169 3.596589 5.380890 5.417976 3.809146 6.060833 5.197845 6.195826 2.470730 5.775852 5.806210 6.721927 6.543599 1.433919 0.000000 2.298177 8.392356 4.276504 4.552545 6.329277 5.535177 3.667615 6.789225 6.788927 5.091038 7.341495 6.495199 7.505402 3.832092 6.905939 6.967758 7.925164 7.673662 2.610610 1.409273 0.000000 1.400070 7.371898 2.318874 2.346492 6.560826 6.547175 1.426223 6.513530 6.267140 5.660482 7.822627 5.529231 7.159793 4.221875 7.787233 5.825131 7.402140 6.786719 3.600450 2.252167 2.259139 0.000000 2.303000 8.376080 2.922022 3.688515 7.190268 6.729170 2.568109 7.394240 7.240024 6.089510 8.333538 6.669273 8.032948 4.708070 8.064435 6.980312 8.302520 7.808502 3.712941 2.293357 1.427913 1.394758 0.000000 7.832333 1.465594 9.391150 7.828014 7.258607 8.456754 8.497493 6.645261 5.147124 7.610926 7.950862 4.894624 4.302534 7.442755 8.636035 3.725573 2.892224 2.453739 8.175745 8.384867 9.330052 8.527371 9.413074 0.000000 6.239364 6.241592 9.314346 7.278484 2.084140 4.337247 8.013518 1.105256 2.177628 3.421820 2.619832 3.255970 2.902822 4.129399 3.957828 4.471845 4.225892 4.862575 5.501385 6.458837 7.865037 7.578636 8.477125 7.032547 0.000000 4.684795 6.205599 7.692221 5.704635 2.115701 4.088504 6.399477 1.105077 2.167902 2.858764 3.293543 2.629194 3.462327 2.991179 4.266054 4.033760 4.629955 4.853739 4.301230 5.043136 6.433557 5.985154 6.929582 7.253369 1.776041 0.000000 7.334171 7.651053 10.775494 9.004820 2.174841 3.361858 9.487361 2.852783 3.851867 3.291635 1.087278 5.209886 3.894010 4.615677 2.279404 6.290274 5.248394 6.308092 5.777204 7.071545 8.380198 8.734236 9.323551 8.104144 2.468893 3.659572 0.000000 4.007423 4.541208 6.262924 4.048880 3.906684 5.630960 5.017502 2.768389 2.187292 4.268999 5.216011 1.097191 3.436121 3.706100 6.088332 2.160526 3.922543 3.430106 4.752200 4.920651 6.196461 5.035877 6.258068 5.851111 3.492784 2.376880 5.607614 0.000000 6.604011 4.655250 9.666143 7.815443 2.928974 4.436084 8.417035 2.767192 2.178272 3.808359 3.161252 3.434055 1.097061 4.519633 4.089850 3.917671 2.167018 3.433356 5.694277 6.666517 7.972729 7.889338 8.653536 4.954411 2.879933 3.831231 3.164678 4.349501 0.000000 2.478674 5.867924 5.883300 4.289751 2.727639 3.452345 4.605270 2.738296 2.862473 2.176333 4.061370 2.861179 3.888575 1.094982 4.357644 3.881624 4.699305 4.694052 2.130188 2.690226 4.095515 3.868581 4.660633 6.923599 3.828587 2.447956 4.898425 2.664301 4.408296 0.000000 7.393497 9.060138 10.977185 9.674901 3.298657 2.163954 9.790573 4.708264 5.590329 3.234618 2.246050 6.824333 5.560827 4.592128 1.087614 7.831328 6.752705 7.802205 5.179794 6.613601 7.642734 8.707421 8.876815 9.406706 4.861467 5.310203 2.800382 7.169195 4.835579 5.408757 0.000000 4.975071 2.564066 6.281823 4.264786 5.758740 7.277218 5.265044 4.739902 3.456820 6.014450 6.962099 2.184900 3.914166 5.352935 7.768477 1.093677 3.439808 2.168665 6.135503 6.015677 7.056665 5.612976 6.845688 4.026453 5.375648 4.727761 7.308507 2.503855 5.011062 4.402745 8.800604 0.000000 7.232912 2.788225 9.683728 7.933153 5.134203 6.388049 8.571006 4.728022 3.445649 5.687928 5.577031 3.919168 2.170050 5.939906 6.312949 3.454868 1.093832 2.194099 6.887712 7.510657 8.659163 8.272410 9.090329 2.589746 4.985506 5.591132 5.639945 5.016282 2.481628 5.627655 7.018452 4.350684 0.000000 3.423683 8.084780 6.730337 6.120651 4.136358 2.732421 5.750200 5.103426 5.465012 2.732268 4.814214 5.800510 6.006424 2.143240 4.119498 6.599704 6.784075 7.055041 1.094828 2.167976 2.905367 4.419883 4.231389 8.836327 6.061022 5.047179 5.898542 5.757025 6.115528 3.102855 4.765553 7.123267 7.412025 0.000000 3.345738 9.193803 5.177593 5.632192 6.795985 5.645347 4.698242 7.443678 7.524002 5.461451 7.659760 7.371052 8.149244 4.377900 7.032549 7.865033 8.604205 8.469790 3.025054 2.222538 1.087994 3.315721 2.255582 10.034025 8.496640 7.156654 8.731169 7.134437 8.506902 4.850766 7.642460 8.021218 9.263750 2.913182 0.000000 3.344637 9.153522 2.825827 4.230643 8.275219 7.747814 2.967414 8.471416 8.283576 7.158959 9.407447 7.652213 9.056157 5.788586 9.098769 7.873738 9.253755 8.692260 4.749328 3.351727 2.267971 2.209237 1.086675 10.171699 9.552921 7.988415 10.404115 7.224291 9.694898 5.741352 9.880115 7.647524 10.018020 5.169528 2.754688 0.000000 7.639628 2.133852 9.389166 7.967314 7.025089 7.959553 8.493090 6.634586 5.191796 7.245122 7.641875 5.114611 4.224579 7.119430 8.172977 4.085944 2.878423 2.774102 7.753800 8.021910 8.914484 8.358475 9.110105 1.107323 7.094721 7.312395 7.873082 6.109200 4.743817 6.745869 8.880548 4.510892 2.390684 8.310262 9.526581 9.867465 0.000000 8.531356 2.134558 10.268496 8.570257 7.318241 8.667331 9.314931 6.650187 5.211692 7.852973 7.880399 5.140203 4.236041 7.860070 8.671607 4.108346 2.883376 2.785800 8.720961 9.062213 10.095651 9.327794 10.249066 1.107426 6.866069 7.341007 7.885306 6.140561 4.755103 7.352438 9.399450 4.539882 2.382558 9.359903 10.794091 11.058016 1.810792 0.000000 8.414583 2.047752 9.594017 8.157685 8.287817 9.449805 8.814500 7.639721 6.124007 8.584683 9.024365 5.713372 5.367364 8.311735 9.688625 4.428325 3.963510 3.327157 8.962627 9.038298 9.889013 8.965398 9.848214 1.099577 8.048086 8.180147 9.194333 6.588485 6.050273 7.752419 10.465280 4.487919 3.683795 9.646136 10.608924 10.524961 1.804355 1.804140 0.000000 0.2357599 0.1589940 0.1064044 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= 261 261 262 262 262 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 15225 NPrTT= 79155 LenC2= 12689 LenP2D= 39485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.39D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 260 260 260 260 260 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1119.88635962725 -1119.92586091123 -0.039501283982 -1117.80951949650 2.116341414727 -1120.09237482397 -2.282855327470 -1120.23515904453 -0.142784220560 -1120.01418170841 0.220977336123 -1120.31775676325 -0.303575054841 -1120.35435991432 -0.036603151067 -1120.35764824966 -0.003288335345 -1120.35931225767 -0.001664008004 -1120.35935643821 -0.000044180546 -1120.35936270283 -0.000006264615 -1120.35930155431 0.000061148517 -1120.35930111970 0.000000434608 -1120.35930191450 -0.000000794794 -1120.35930137270 0.000000541796 -1120.35930783992 -0.000006467221 -1120.35930811193 -0.000000272012 -1120.35930811436 -0.000000002424 -1120.35930811447 -0.000000000114 -1120.35930811456 -0.000000000085 -1120.35930811453 0.000000000027 -1120.35930811 22 1.117310814802e+03 -6.405271286650e+03 2.272360991613e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240568 IEndB= 240568 NGot= 402653184 MDV= 402502427 LenX= 402502427 LenY= 402429086 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.82852897e+00 -5.66661283e-01 -7.78244584e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012800976 0.010881976 0.039702633 -0.014896741 0.026016020 -0.016181366 -0.038770713 0.015843920 -0.023963347 0.031859537 -0.006911826 0.031241034 0.013282396 0.025724295 0.041171991 -0.005414293 -0.035215191 -0.032688669 -0.004948381 0.008168031 0.009176417 0.005143104 -0.007471765 0.011884873 -0.004154432 -0.006291247 0.009530056 -0.020975547 0.023708163 0.004504510 0.023020873 -0.007675697 0.005239114 -0.002658928 0.010456980 -0.004260590 0.001910494 0.000671351 -0.000481198 -0.045077389 0.022144590 -0.011544022 0.009240913 -0.032991297 -0.019848660 -0.015016994 0.007620716 -0.005668206 0.012157276 -0.017373610 0.010166109 0.008924264 -0.008320954 0.004548767 -0.001718303 0.001320836 0.008312540 0.099753316 -0.078566861 -0.010299773 -0.040727344 0.012703574 -0.034303616 -0.020217009 0.015208852 0.001231792 -0.024287831 0.010387320 -0.014185853 0.013972321 0.013385870 -0.007745220 0.003637952 -0.001355375 0.002569148 -0.006796625 0.001874326 -0.000904627 0.002560433 0.000038621 0.001126960 -0.005994909 -0.001638999 0.000620522 0.003046507 -0.004656022 0.003729787 0.002429516 0.005076400 0.007181511 0.001454957 -0.004850226 -0.001987360 -0.000684758 0.005274635 -0.002988384 0.004544055 0.004642864 -0.002526204 -0.001381744 -0.001751426 -0.004990263 0.001458132 -0.002216983 -0.001992704 -0.003787554 0.002825818 0.000346909 0.004768514 -0.007828647 0.000272469 0.004566081 -0.003654268 0.007044122 -0.003022124 0.004795239 -0.003041204 0.099753316 0.018891028 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1120.40732162739 -1120.40734345500 -0.000021827616 -1120.40734300475 0.000000450249 -1120.40734346769 -0.000000462934 -1120.40734355124 -0.000000083547 -1120.40734357050 -0.000000019266 -1120.40734357168 -0.000000001174 -1120.40734357174 -0.000000000068 -1120.40734357179 -0.000000000041 -1120.40734357 9 1.115314008122e+03 -6.389393642147e+03 2.266085257271e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240568 IEndB= 240568 NGot= 402653184 MDV= 402502427 LenX= 402502427 LenY= 402429086 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.856209 -18.800625 -18.785785 -18.783878 -14.203009 -14.078326 -14.000515 -10.016476 -9.996907 -9.975078 -9.974338 -9.969617 -9.957757 -9.952170 -9.947407 -9.937673 -9.935212 -9.933640 -9.931966 -9.926637 -9.921508 -9.919052 -9.918850 -9.911663 -1.096338 -1.047541 -0.976783 -0.954081 -0.936652 -0.832925 -0.788679 -0.775421 -0.767906 -0.741012 -0.718978 -0.694938 -0.691344 -0.668586 -0.641212 -0.627663 -0.585033 -0.572180 -0.565398 -0.555056 -0.543754 -0.524454 -0.508575 -0.492055 -0.485290 -0.482495 -0.467710 -0.456321 -0.450224 -0.437032 -0.431265 -0.426819 -0.420073 -0.413124 -0.410546 -0.406920 -0.404751 -0.397670 -0.393465 -0.388205 -0.383901 -0.381246 -0.364639 -0.357377 -0.345715 -0.342673 -0.341061 -0.322568 -0.302436 -0.287382 -0.286223 -0.281654 -0.258985 -0.251151 -0.245838 -0.244967 -0.239450 -0.229271 -0.225517 -0.202507 -0.194553 -0.134276 -0.089742 -0.052407 -0.042508 -0.020268 -0.006801 0.012703 0.036060 0.044842 0.050484 0.064752 0.074587 0.077841 0.081700 0.086120 0.096423 0.098691 0.103957 0.108296 0.110190 0.114322 0.117874 0.129076 0.132580 0.138983 0.145111 0.148427 0.159165 0.162084 0.164726 0.168337 0.176042 0.182053 0.189838 0.199127 0.201014 0.207311 0.218728 0.222497 0.225627 0.236273 0.243340 0.251070 0.256566 0.261923 0.274575 0.278373 0.281226 0.287567 0.289382 0.291262 0.293349 0.302650 0.304782 0.308024 0.318037 0.322049 0.330912 0.333051 0.335127 0.341789 0.343679 0.352769 0.358493 0.361848 0.369857 0.372427 0.377702 0.381425 0.384335 0.388350 0.391224 0.396161 0.398764 0.407895 0.415732 0.418531 0.423880 0.427991 0.431670 0.450018 0.454752 0.464747 0.473521 0.485119 0.493102 0.502855 0.513707 0.523855 0.538683 0.552304 0.560322 0.564562 0.566252 0.568378 0.584455 0.595719 0.607217 0.615016 0.617665 0.630640 0.634465 0.646344 0.649998 0.665163 0.670977 0.683823 0.703659 0.711398 0.730709 0.753217 0.760845 0.769706 0.772948 0.777259 0.785551 0.803744 0.806738 0.833387 0.851213 0.857032 0.858160 0.880840 0.888442 0.898492 0.912904 0.916008 0.932580 0.953349 0.955870 0.980283 0.981142 1.015428 1.028084 1.036957 1.039628 1.056384 1.067301 1.084163 1.108065 1.111461 1.131761 1.143133 1.156925 1.162054 1.194334 1.262138 1.278362 1.302038 1.330835 1.333586 1.370349 1.376854 1.418654 1.441063 1.477600 1.556850 1.577917 1.722707 1.741339 1.780156 22.263834 22.296551 22.399326 22.417750 22.461836 22.504717 22.517383 22.534640 22.564870 22.582069 22.612253 22.635157 22.643980 22.702502 22.706170 22.752216 22.772043 31.347925 31.451977 31.561156 41.463391 41.491283 41.551063 41.558894 29.115356 29.116405 29.117258 29.117428 22.046995 22.044974 22.046925 15.954888 15.955511 15.957159 15.954787 15.957354 15.958311 15.955537 15.954948 15.954534 15.953667 15.955244 15.953940 15.955350 15.954627 15.954851 15.954665 15.954368 2.444243 2.512664 2.540549 1.797816 2.802266 1.927931 1.586487 1.856740 1.828611 1.788986 1.724034 1.763375 1.640941 1.694490 1.874256 1.725072 1.651798 1.585642 1.551835 1.788398 1.633486 1.542097 1.490172 1.381160 2.046262 1.650521 1.601293 1.366629 1.557873 1.361424 2.309194 1.534509 1.166595 1.288098 1.618242 1.477511 1.330489 1.582284 1.332109 1.384365 1.273865 1.587506 1.340207 1.723919 1.351858 1.682699 1.504221 1.486928 1.237695 1.984259 1.602183 1.583858 1.632552 2.396204 1.405611 2.409333 1.146425 1.919108 2.557369 1.717868 1.527808 2.248662 1.862756 1.372614 1.626268 2.018092 1.757021 1.762029 1.888564 2.632904 1.753092 1.386803 1.669634 2.118885 1.869390 1.361497 1.585888 1.556248 1.446169 1.519078 1.934689 1.432316 1.662856 1.384061 1.367955 1.443869 1.418386 1.428580 2.058232 1.198108 1.532171 1.473983 1.621828 1.498760 1.447018 1.573366 1.353804 1.560969 1.623508 1.812437 1.260750 2.166069 1.436692 1.445693 1.318755 1.394906 1.995134 1.757343 1.795259 1.947236 1.884709 1.630670 1.527384 1.673143 1.634073 1.872951 1.471005 1.625655 1.410293 1.740224 1.624398 1.586758 1.736203 1.675153 1.781641 1.791383 1.966319 1.837265 1.795099 1.683263 1.801617 2.098986 2.099900 1.797942 1.761408 1.882533 2.187500 2.254517 1.679311 1.989187 1.776584 2.030002 2.241787 2.263607 2.518828 2.173649 2.178985 2.200396 2.206808 2.330194 2.403595 2.370886 2.127198 2.473016 2.378333 2.349980 2.212416 3.043063 2.354091 3.041830 2.270617 2.215475 2.576339 2.119111 2.428358 2.328389 2.370771 2.242204 2.206244 2.283163 2.465641 2.459332 2.344349 2.427891 2.482688 2.650904 2.581952 2.438094 2.662308 2.673419 2.836166 2.741724 2.663872 2.575171 2.473334 2.822269 2.748738 2.715001 2.756676 2.898225 2.929432 2.904002 2.898526 2.788837 2.903478 2.942882 2.538002 2.758163 2.773371 2.858043 2.966805 2.833102 3.042323 2.782465 2.649273 2.827092 2.629831 3.031063 2.764467 2.848937 3.392405 3.237366 3.216031 2.862896 3.137857 3.036575 3.020631 4.172641 4.870703 5.426139 5.347672 5.378602 57.408636 57.405938 57.404267 57.405227 57.407340 57.391826 57.409152 57.401705 57.407733 57.399269 57.393561 57.392499 57.387953 57.394593 57.392046 57.393469 57.383249 80.066769 80.071541 80.070377 105.851924 105.843657 105.841583 105.839384 1.115314008122D+03 PT15045.100S 2017-07-30T22:10:27.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.169200 -0.232295 -0.218658 -0.214471 -0.089326 -0.049711 0.060148 -0.680276 0.568812 0.170692 -0.199027 -0.329728 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13240 0.85924 0.95948 0.89415 1.16105 1.05175 1.20553 0.34020 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0.75868 0.52906 0.86803 0.89661 0.85625 0.05292 0.12073 0.14030 1.17438 0.81422 0.76343 0.49809 0.82953 0.91807 0.85330 0.12026 0.18493 0.18116 1.17435 0.81409 0.75044 0.55422 0.86436 0.94082 0.82095 0.12525 0.14486 0.16324 1.17431 0.81412 0.74648 0.53025 0.88693 0.89841 0.85173 0.19549 0.01350 0.23619 1.17449 0.81403 0.77775 0.32145 0.89654 0.79507 0.83299 -0.01243 -0.00745 0.08389 1.17431 0.81403 0.74876 0.56550 0.86819 0.89528 0.87383 0.08782 0.15112 0.18004 1.17450 0.81388 0.78130 0.34683 0.93225 0.78592 0.79904 -0.00541 -0.08359 0.04061 1.17432 0.81419 0.75021 0.53895 0.86343 0.89369 0.87899 0.09944 0.14957 0.20768 1.17432 0.81413 0.77698 0.24462 0.82059 0.81375 0.90959 0.08707 -0.01284 0.10217 1.17438 0.81417 0.75915 0.50981 0.91035 0.87332 0.83596 0.18470 0.09796 0.15008 1.17435 0.81432 0.74849 0.68822 0.80021 0.97722 0.85789 0.10765 0.23270 0.13689 0.51134 0.25420 0.51218 0.23541 0.51063 0.22680 0.51415 0.24134 0.51557 0.25318 0.51250 0.21100 0.51332 0.22826 0.50975 0.22477 0.51538 0.24204 0.50653 0.20625 0.50881 0.22077 0.50504 0.20371 0.51148 0.26532 0.51176 0.26766 0.51262 0.23781 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.242690 -0.259611 -0.229357 -0.221755 -0.160886 -0.107914 0.045743 -0.617327 0.525067 0.242987 -0.188779 -0.412604 -0.365836 -0.210902 -0.337364 -0.352583 -0.347422 0.323670 -0.358865 0.414656 -0.370460 0.269610 -0.309879 -0.537920 0.234456 0.252414 0.262576 0.244508 0.231250 0.276502 0.258414 0.265477 0.242578 0.287219 0.270416 0.291251 0.223202 0.220584 0.249574 0.00000 2.31786942e+00 -1.52472277e+00 -4.64410505e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.8914 -3.8755 -1.1804 7.1499 -120.7991 -152.6629 -130.9260 16.6981 8.2077 -13.1952 13.9969 -17.8669 3.8699 16.6981 8.2077 -13.1952 57.4005 -59.5545 14.2845 97.6833 -70.6800 -75.0456 -34.0984 -11.1998 -10.6179 -36.4035 -6840.3146 -5001.3327 -981.7084 699.2150 -354.3009 337.3626 -93.5876 -362.2909 -0.4809 -2006.9880 -1233.6436 -966.7226 -171.5442 -164.1350 95.2471 0 -1120.4073436 9.575E-9 2.283E-5 10.4063684,-13.2835789,2.8772105,12.4146591,6.1022373,-9.8102728 C01 [X(C17H15N3O4)] 2.3178694 -1.5247228 -0.4644105 @ -0.000024407 0.000078738 0.000037213 -0.000022801 -0.000047155 -0.000042990 0.000026652 -0.000024127 0.000013133 0.000003437 -0.000001374 -0.000001805 -0.000012637 -0.000018036 -0.000039968 0.000012716 0.000002319 -0.000036970 -0.000027139 0.000046179 -0.000014841 -0.000018476 0.000006512 0.000016816 0.000012636 -0.000024978 -0.000007519 0.000008857 0.000012403 0.000007999 0.000023843 0.000023299 -0.000000181 -0.000014019 0.000018216 -0.000008551 -0.000003979 -0.000009894 0.000024670 0.000000986 -0.000024425 -0.000004318 -0.000043923 -0.000014868 0.000017203 -0.000004109 -0.000006183 0.000014121 -0.000020138 0.000024837 -0.000015914 0.000047401 0.000032295 0.000015853 -0.000012228 0.000016693 0.000027962 -0.000027811 -0.000054374 -0.000075697 0.000045249 -0.000004670 0.000023596 0.000052296 -0.000075215 0.000012153 -0.000017706 0.000041653 -0.000007538 0.000003980 -0.000006827 0.000048722 -0.000000578 -0.000008942 -0.000002172 0.000008692 -0.000003061 0.000005329 -0.000000244 -0.000005758 0.000004326 0.000004342 0.000004874 0.000005301 -0.000001841 -0.000000587 -0.000004012 -0.000004149 0.000010700 0.000002850 -0.000000321 0.000000986 -0.000004786 -0.000000526 -0.000003355 0.000008561 0.000007084 -0.000000216 -0.000000471 -0.000002346 0.000004910 -0.000012313 -0.000004672 0.000009164 -0.000010007 -0.000002582 -0.000002553 -0.000005211 0.000001601 0.000005763 -0.000000790 0.000001678 -0.000008790 0.000004500 0.000005181 0.000005849 0.000005750 310.1995999999998 AuxInfo=1/0/N:24,12,13,16,17,19,21,14,23,15,11,8,9,18,20,10,22,6,5,7,3,4,2,1/E:(2,3)(4,5)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1/rA:39OOO1O1NN2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s5;s8;s5s6;s5;s9;s9;s10;s6s11;s12;s13;s2s16s17;s14;s1s19;s20;s1s7;s21s22;s2;s8;s8;s11;s12;s13;s14;s15;s16;s17;s19;s21;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000149265 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H15N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.1995999999998 0 1 AuxInfo=1/0/N:24,12,13,16,17,19,21,14,23,15,11,8,9,18,20,10,22,6,5,7,3,4,2,1/E:(2,3)(4,5)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1/rA:39OOO1O1NN2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s5;s8;s5s6;s5;s9;s9;s10;s6s11;s12;s13;s2s16s17;s14;s1s19;s20;s1s7;s21s22;s2;s8;s8;s11;s12;s13;s14;s15;s16;s17;s19;s21;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10165.inp" -scrdir="/scratch/" chk=000149265-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000149265 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000153 0.000049 0.100117 0.027335 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.303839e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1887.5870293618 270 636 270 85 85 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.1995999999998 AuxInfo=1/0/N:24,12,13,16,17,19,21,14,23,15,11,8,9,18,20,10,22,6,5,7,3,4,2,1/E:(2,3)(4,5)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1/rA:39OOO1O1NN2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s5;s8;s5s6;s5;s9;s9;s10;s6s11;s12;s13;s2s16s17;s14;s1s19;s20;s1s7;s21s22;s2;s8;s8;s11;s12;s13;s14;s15;s16;s17;s19;s21;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.690749 0.000000 3.585414 8.171891 0.000000 2.710231 6.476327 2.306062 0.000000 5.160836 6.536382 8.609811 6.906468 0.000000 5.248342 7.883080 8.826501 7.621940 2.280158 0.000000 2.421552 7.241424 1.303424 1.297805 7.327088 7.658286 0.000000 5.162985 5.763052 8.307951 6.341600 1.485153 3.717579 7.004573 0.000000 5.009199 4.238480 7.890943 5.873243 2.525168 4.466320 6.614190 1.525252 0.000000 4.286804 6.869868 7.857096 6.444204 1.409080 1.369135 6.627475 2.590803 3.294795 0.000000 6.427093 7.427414 9.935283 8.288378 1.392138 2.295954 8.664912 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5.915129 5.095787 3.776973 3.021794 4.841685 4.468976 4.719705 2.485732 4.731920 4.874054 5.413783 1.378513 4.352393 5.676048 6.150806 6.267420 0.000000 1.418174 7.404319 4.565930 4.100855 4.975266 4.455169 3.596589 5.380891 5.417977 3.809147 6.060834 5.197845 6.195826 2.470731 5.775852 5.806211 6.721928 6.543599 1.433919 0.000000 2.298177 8.392355 4.276505 4.552545 6.329277 5.535177 3.667615 6.789224 6.788927 5.091039 7.341495 6.495199 7.505401 3.832092 6.905938 6.967758 7.925164 7.673661 2.610609 1.409272 0.000000 1.400071 7.371898 2.318874 2.346492 6.560826 6.547175 1.426223 6.513530 6.267140 5.660482 7.822627 5.529231 7.159793 4.221875 7.787233 5.825131 7.402140 6.786719 3.600449 2.252167 2.259138 0.000000 2.303001 8.376079 2.922022 3.688515 7.190268 6.729170 2.568109 7.394240 7.240024 6.089510 8.333538 6.669273 8.032948 4.708070 8.064435 6.980312 8.302520 7.808502 3.712941 2.293357 1.427913 1.394758 0.000000 7.832333 1.465594 9.391150 7.828013 7.258608 8.456754 8.497493 6.645261 5.147124 7.610926 7.950862 4.894624 4.302534 7.442755 8.636036 3.725573 2.892224 2.453739 8.175745 8.384867 9.330052 8.527372 9.413074 0.000000 6.239363 6.241592 9.314347 7.278484 2.084140 4.337247 8.013518 1.105256 2.177628 3.421820 2.619831 3.255970 2.902822 4.129398 3.957828 4.471846 4.225892 4.862575 5.501386 6.458837 7.865037 7.578636 8.477126 7.032547 0.000000 4.684794 6.205599 7.692221 5.704635 2.115700 4.088504 6.399477 1.105077 2.167902 2.858763 3.293542 2.629193 3.462326 2.991178 4.266054 4.033760 4.629954 4.853739 4.301230 5.043136 6.433557 5.985154 6.929581 7.253368 1.776041 0.000000 7.334170 7.651052 10.775494 9.004819 2.174841 3.361858 9.487361 2.852783 3.851867 3.291634 1.087279 5.209886 3.894010 4.615676 2.279404 6.290274 5.248394 6.308091 5.777205 7.071545 8.380198 8.734236 9.323551 8.104143 2.468893 3.659572 0.000000 4.007422 4.541208 6.262924 4.048880 3.906685 5.630961 5.017501 2.768389 2.187292 4.269000 5.216011 1.097191 3.436122 3.706100 6.088333 2.160527 3.922543 3.430106 4.752200 4.920651 6.196461 5.035877 6.258068 5.851111 3.492785 2.376881 5.607615 0.000000 6.604011 4.655250 9.666142 7.815442 2.928975 4.436084 8.417035 2.767192 2.178272 3.808359 3.161252 3.434055 1.097060 4.519633 4.089851 3.917671 2.167018 3.433356 5.694278 6.666518 7.972728 7.889338 8.653536 4.954411 2.879932 3.831231 3.164677 4.349501 0.000000 2.478673 5.867923 5.883300 4.289750 2.727639 3.452345 4.605270 2.738296 2.862473 2.176334 4.061371 2.861179 3.888575 1.094982 4.357645 3.881624 4.699305 4.694052 2.130188 2.690226 4.095515 3.868581 4.660633 6.923599 3.828587 2.447955 4.898425 2.664301 4.408296 0.000000 7.393497 9.060137 10.977186 9.674901 3.298657 2.163953 9.790573 4.708264 5.590329 3.234618 2.246050 6.824333 5.560826 4.592127 1.087614 7.831328 6.752705 7.802205 5.179794 6.613601 7.642734 8.707421 8.876815 9.406706 4.861467 5.310202 2.800382 7.169196 4.835579 5.408758 0.000000 4.975070 2.564066 6.281822 4.264785 5.758740 7.277218 5.265043 4.739902 3.456820 6.014450 6.962099 2.184900 3.914166 5.352935 7.768477 1.093677 3.439807 2.168665 6.135503 6.015677 7.056664 5.612976 6.845687 4.026453 5.375649 4.727761 7.308506 2.503855 5.011062 4.402744 8.800604 0.000000 7.232912 2.788225 9.683728 7.933153 5.134203 6.388049 8.571006 4.728023 3.445649 5.687928 5.577031 3.919168 2.170050 5.939907 6.312950 3.454868 1.093832 2.194099 6.887712 7.510658 8.659163 8.272410 9.090330 2.589746 4.985506 5.591132 5.639945 5.016282 2.481628 5.627655 7.018452 4.350684 0.000000 3.423683 8.084780 6.730337 6.120651 4.136359 2.732421 5.750200 5.103426 5.465012 2.732269 4.814214 5.800510 6.006424 2.143240 4.119498 6.599705 6.784075 7.055041 1.094828 2.167977 2.905367 4.419883 4.231389 8.836327 6.061022 5.047179 5.898543 5.757025 6.115528 3.102856 4.765553 7.123267 7.412025 0.000000 3.345738 9.193803 5.177593 5.632192 6.795985 5.645347 4.698242 7.443678 7.524002 5.461452 7.659761 7.371052 8.149244 4.377901 7.032549 7.865034 8.604206 8.469790 3.025054 2.222539 1.087995 3.315721 2.255582 10.034025 8.496641 7.156654 8.731170 7.134437 8.506903 4.850767 7.642460 8.021218 9.263750 2.913182 0.000000 3.344638 9.153522 2.825827 4.230644 8.275219 7.747814 2.967415 8.471416 8.283576 7.158960 9.407447 7.652213 9.056157 5.788586 9.098769 7.873738 9.253754 8.692259 4.749327 3.351726 2.267971 2.209237 1.086675 10.171699 9.552921 7.988415 10.404115 7.224291 9.694898 5.741352 9.880115 7.647524 10.018020 5.169528 2.754688 0.000000 7.639629 2.133852 9.389166 7.967314 7.025089 7.959553 8.493089 6.634586 5.191796 7.245122 7.641875 5.114611 4.224579 7.119430 8.172977 4.085944 2.878423 2.774102 7.753800 8.021910 8.914483 8.358475 9.110105 1.107324 7.094721 7.312395 7.873082 6.109201 4.743817 6.745869 8.880548 4.510892 2.390684 8.310262 9.526581 9.867464 0.000000 8.531356 2.134558 10.268495 8.570256 7.318241 8.667331 9.314930 6.650187 5.211691 7.852973 7.880399 5.140202 4.236041 7.860070 8.671607 4.108345 2.883376 2.785800 8.720961 9.062213 10.095650 9.327794 10.249066 1.107425 6.866069 7.341007 7.885306 6.140561 4.755103 7.352438 9.399450 4.539882 2.382558 9.359903 10.794091 11.058016 1.810792 0.000000 8.414583 2.047753 9.594017 8.157686 8.287818 9.449805 8.814500 7.639722 6.124008 8.584684 9.024365 5.713373 5.367364 8.311735 9.688626 4.428325 3.963511 3.327157 8.962628 9.038298 9.889013 8.965398 9.848214 1.099577 8.048086 8.180147 9.194333 6.588485 6.050273 7.752420 10.465280 4.487920 3.683795 9.646137 10.608925 10.524961 1.804355 1.804140 0.000000 C17H15N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.1995999999998 AuxInfo=1/0/N:24,12,13,16,17,19,21,14,23,15,11,8,9,18,20,10,22,6,5,7,3,4,2,1/E:(2,3)(4,5)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1/rA:39OOO1O1NN2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s5;s8;s5s6;s5;s9;s9;s10;s6s11;s12;s13;s2s16s17;s14;s1s19;s20;s1s7;s21s22;s2;s8;s8;s11;s12;s13;s14;s15;s16;s17;s19;s21;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2357599 0.1589940 0.1064044 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= 15225 NPrTT= 79155 LenC2= 12689 LenP2D= 39485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.39D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 260 260 260 260 260 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1119.94725153849 -1119.97017731053 -0.022925772039 -1117.79707587363 2.173101436900 -1120.07252940795 -2.275453534326 -1120.12325582268 -0.050726414726 -1120.21821959904 -0.094963776367 -1120.22595969645 -0.007740097407 -1120.38969521536 -0.163735518905 -1120.40467539092 -0.014980175567 -1120.40653601312 -0.001860622192 -1120.40718351312 -0.000647500008 -1120.40724700667 -0.000063493545 -1120.40728572992 -0.000038723253 -1120.40729079757 -0.000005067646 -1120.40729681503 -0.000006017460 -1120.40732757577 -0.000030760743 -1120.40731645191 0.000011123858 -1120.40733054384 -0.000014091926 -1120.40732767705 0.000002866792 -1120.40733198276 -0.000004305713 -1120.40733321380 -0.000001231042 -1120.40733322357 -0.000000009772 -1120.40733322399 -0.000000000419 -1120.40733322406 -0.000000000066 -1120.40733322408 -0.000000000019 -1120.40733322 25 1.115313900948e+03 -6.389393534524e+03 2.266085270990e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 241012 IEndB= 241012 NGot= 402653184 MDV= 402501983 LenX= 402501983 LenY= 402428642 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652520 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 2.48D+03 4.19D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 1.01D+03 1.00D+01. 117 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 3.76D+00 1.67D-01. 117 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 3.24D-03 7.27D-03. 97 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 7.25D-07 7.48D-05. 21 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 8.79D-11 1.75D-06. 3 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 1.25D-14 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 1.62D-14 Solved reduced A of dimension 589 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 376.700 -100.267 293.612 7.091 17.772 160.219 938.966 -377.754 692.924 32.676 86.949 342.596 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5421.900S 2017-07-30T22:33:33.000+02:00 -18.85620 -18.80063 -18.78579 -18.78387 -14.20301 -14.07833 -14.00052 -10.01647 -9.99691 -9.97508 -9.97433 -9.96962 -9.95776 -9.95216 -9.94740 -9.93768 -9.93521 -9.93364 -9.93196 -9.92665 -9.92152 -9.91905 -9.91886 -9.91167 -1.09634 -1.04753 -0.97679 -0.95407 -0.93665 -0.83292 -0.78869 -0.77542 -0.76790 -0.74101 -0.71898 -0.69494 -0.69134 -0.66859 -0.64121 -0.62766 -0.58503 -0.57218 -0.56540 -0.55505 -0.54376 -0.52445 -0.50857 -0.49206 -0.48529 -0.48249 -0.46771 -0.45632 -0.45022 -0.43703 -0.43127 -0.42682 -0.42007 -0.41312 -0.41055 -0.40692 -0.40475 -0.39767 -0.39346 -0.38820 -0.38390 -0.38125 -0.36464 -0.35738 -0.34572 -0.34267 -0.34106 -0.32257 -0.30243 -0.28738 -0.28623 -0.28165 -0.25899 -0.25115 -0.24583 -0.24497 -0.23945 -0.22927 -0.22552 -0.20251 -0.19455 -0.13428 -0.08974 -0.05240 -0.04252 -0.02027 -0.00680 0.01270 0.03606 0.04485 0.05048 0.06475 0.07460 0.07784 0.08170 0.08612 0.09643 0.09869 0.10396 0.10830 0.11019 0.11432 0.11788 0.12908 0.13258 0.13899 0.14510 0.14841 0.15916 0.16210 0.16471 0.16833 0.17604 0.18204 0.18984 0.19910 0.20098 0.20730 0.21870 0.22249 0.22563 0.23628 0.24331 0.25102 0.25654 0.26190 0.27458 0.27836 0.28122 0.28756 0.28939 0.29125 0.29334 0.30259 0.30477 0.30800 0.31802 0.32206 0.33092 0.33305 0.33512 0.34180 0.34368 0.35277 0.35850 0.36180 0.36981 0.37240 0.37768 0.38144 0.38430 0.38833 0.39120 0.39611 0.39875 0.40789 0.41573 0.41853 0.42383 0.42796 0.43163 0.44997 0.45473 0.46473 0.47349 0.48509 0.49304 0.50284 0.51367 0.52383 0.53868 0.55230 0.56031 0.56458 0.56624 0.56838 0.58440 0.59570 0.60721 0.61501 0.61765 0.63057 0.63446 0.64633 0.65001 0.66515 0.67095 0.68380 0.70366 0.71139 0.73072 0.75322 0.76085 0.76970 0.77295 0.77725 0.78553 0.80375 0.80674 0.83338 0.85122 0.85701 0.85816 0.88086 0.88845 0.89849 0.91290 0.91598 0.93259 0.95336 0.95587 0.98028 0.98113 1.01540 1.02806 1.03697 1.03964 1.05638 1.06726 1.08417 1.10806 1.11142 1.13177 1.14313 1.15693 1.16205 1.19434 1.26216 1.27836 1.30206 1.33080 1.33355 1.37034 1.37684 1.41863 1.44108 1.47757 1.55681 1.57789 1.72271 1.74135 1.78015 22.26383 22.29655 22.39933 22.41776 22.46184 22.50472 22.51738 22.53464 22.56487 22.58206 22.61226 22.63516 22.64397 22.70250 22.70617 22.75222 22.77204 31.34793 31.45197 31.56115 41.46339 41.49129 41.55106 41.55890 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.242649 -0.259584 -0.229325 -0.221732 -0.160782 -0.107822 0.045722 -0.617102 0.524727 0.242852 -0.188793 -0.412618 -0.365646 -0.211071 -0.337372 -0.352379 -0.347358 0.323520 -0.359016 0.414649 -0.370380 0.269597 -0.309863 -0.537891 0.234417 0.252405 0.262576 0.244558 0.231189 0.276567 0.258400 0.265426 0.242541 0.287243 0.270414 0.291245 0.223190 0.220574 0.249572 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N N N C C C C C C C C C C C C C C C C C -0.242649 -0.259584 -0.229325 -0.221732 -0.160782 -0.107822 0.045722 -0.130281 0.524727 0.242852 0.073783 -0.168060 -0.134457 0.065496 -0.078972 -0.086953 -0.104817 0.323520 -0.071774 0.414649 -0.099966 0.269597 -0.018618 0.155445 0.00000 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