Gaussian 09 GINC-KIMIK2124 CBGUSER 000005679 EM64L-G09RevD.01 14-Apr-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 260.22699999999986 0 1 AuxInfo=1/0/N:19,18,9,6,16,17,15,14,13,12,7,11,10,8,5,4,2,3,1/E:(17,18)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,17.1,18.1/rA:37SO1O1NNCCC3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s4s6;s1;s6;s8;s10;s5s9;s8;s10;s11;s13s15;s11;s14;s17s18;s6;s6;s7;s7;s9;s9;s4;s12;s12;s13;s14;s15;s16;s17;s18;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1542.inp" -scrdir="/scratch/" chk=000005679.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 000005679 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 2 3 4 8 7 26 12 36 37 7 9 20 21 22 23 10 13 12 24 25 11 14 15 17 27 28 16 29 18 30 16 31 32 19 33 19 34 35 1.4537 1.4535 1.7066 1.7574 1.4699 1.0274 1.4579 1.0195 1.0195 1.5255 1.5339 1.0963 1.0973 1.0949 1.095 1.4045 1.3952 1.5302 1.0976 1.097 1.4152 1.4044 1.4046 1.4044 1.0953 1.0955 1.3918 1.0856 1.3951 1.0822 1.3952 1.088 1.0861 1.3951 1.088 1.3919 1.0863 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 2 3 3 4 1 1 7 12 12 36 7 7 7 9 9 20 4 4 4 6 6 22 1 1 10 6 6 6 12 12 24 8 8 11 10 10 15 5 5 5 9 9 27 8 8 16 10 10 18 11 11 16 13 13 15 11 11 19 14 14 19 17 17 18 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 4 8 4 8 8 7 26 26 36 37 37 9 20 21 20 21 21 6 22 23 22 23 23 10 13 13 12 24 25 24 25 25 11 14 14 15 17 17 9 27 28 27 28 28 16 29 29 18 30 30 16 31 31 15 32 32 19 33 33 19 34 34 18 35 35 119.7765 108.9469 108.3481 108.9131 107.33 102.075 120.0561 118.5623 116.0315 109.5254 109.5165 105.8245 112.4905 109.1844 109.3149 109.5817 109.0692 107.0507 110.393 110.5829 108.8251 109.3867 109.3649 108.2472 122.8053 116.506 120.6887 113.017 108.8988 109.9284 109.5538 108.4953 106.7567 119.2708 121.4578 119.2715 119.276 119.2829 121.4411 111.9535 108.8631 108.8077 109.9772 109.9424 107.167 120.0382 122.2764 117.6849 120.677 124.0867 115.1955 120.6818 120.5325 118.7857 120.0446 120.0379 119.9175 120.6798 120.5302 118.79 120.0515 120.0175 119.929 120.0374 119.9538 120.0087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2 2 3 3 8 8 2 2 3 3 4 4 1 1 1 26 26 26 36 36 36 37 37 37 9 9 9 20 20 20 21 21 21 7 7 7 20 20 20 21 21 21 1 1 13 13 1 1 10 10 6 6 6 24 24 24 25 25 25 8 8 14 14 8 8 11 11 10 10 17 17 10 10 15 15 8 8 29 29 10 10 30 30 11 11 31 31 11 11 33 33 14 14 34 34 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 4 4 4 4 4 4 8 8 8 8 8 8 7 7 7 7 7 7 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 19 7 26 7 26 7 26 10 13 10 13 10 13 6 22 23 6 22 23 9 27 28 9 27 28 4 22 23 4 22 23 4 22 23 12 24 25 12 24 25 12 24 25 11 14 11 14 16 29 16 29 5 27 28 5 27 28 5 27 28 15 17 15 17 18 30 18 30 16 31 16 31 19 33 19 33 15 32 15 32 19 34 19 34 13 32 13 32 18 35 18 35 17 35 17 35 -54.4414 152.3947 173.2863 20.1224 60.0019 -93.1621 -175.1874 4.8804 -44.526 135.5417 69.9293 -110.0029 150.4089 29.2177 -89.559 -55.7756 -176.9668 64.2565 57.8765 -63.925 179.5963 -57.7599 -179.5614 63.9599 -59.3044 62.5954 -179.0111 178.8173 -59.2829 59.1105 62.0146 -176.0857 -57.6922 177.5149 -60.4931 56.1396 -60.8325 61.1595 177.7922 56.0558 178.0478 -65.3195 -179.9419 0.0702 -0.0124 179.9997 179.9592 0.2273 0.0254 -179.7065 179.2288 -59.611 58.1629 57.6051 178.7652 -63.4608 -58.5897 62.5704 -179.6556 -0.0055 -179.9914 179.9827 -0.0032 -179.9885 -2.4272 0.0236 177.5848 0.0106 179.989 179.9962 -0.0254 -0.0143 -179.9723 -179.9999 0.0421 -0.0203 -179.9399 179.7238 -0.1959 -0.0265 179.4668 -177.7945 1.6988 0.0023 179.9221 -179.9765 -0.0567 0.0117 -179.8596 179.9704 0.0992 0.0087 179.8799 -179.485 0.3862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 59792 LenC2= 10423 LenP2D= 32871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.05D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00255 0.00354 0.00366 0.00411 0.00886 0.00925 0.01072 0.01666 0.01976 0.01998 0.02014 0.02068 0.02087 0.02093 0.02105 0.02122 0.02162 0.02168 0.02175 0.02178 0.02179 0.02190 0.02858 0.03424 0.03502 0.03890 0.04627 0.04787 0.04807 0.05381 0.05586 0.08336 0.08454 0.08693 0.09584 0.09739 0.10033 0.10747 0.12223 0.12321 0.12551 0.13206 0.13658 0.15076 0.15759 0.15937 0.15983 0.15999 0.16001 0.16002 0.16016 0.16036 0.17099 0.18673 0.21090 0.21542 0.21758 0.22010 0.22020 0.22141 0.22342 0.22769 0.23081 0.24008 0.24442 0.25873 0.27288 0.28347 0.29135 0.29877 0.30036 0.33956 0.33977 0.34024 0.34070 0.34164 0.34211 0.34236 0.34351 0.35033 0.35043 0.35209 0.35253 0.35270 0.35316 0.35718 0.35923 0.37603 0.39051 0.41774 0.42121 0.43305 0.43713 0.44364 0.44431 0.45135 0.45618 0.45824 0.46102 0.46639 0.46651 0.49119 0.54157 0.91927 RFO step: Lambda=-1.43471697D-08. 1 2 3 0.00266603 0.00000350 0.00000000 0.00000093 0.00000015 0.00000015 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 3.06995 3.07070 3.47773 3.62910 2.80229 1.95467 2.79240 1.93848 1.93831 2.92404 2.91755 2.09678 2.09805 2.08939 2.10145 2.70836 2.62570 2.93420 2.09755 2.09146 2.75135 2.71344 2.71102 2.70921 2.09424 2.09432 2.70126 2.06982 2.64000 2.06960 2.63676 2.07164 2.06809 2.63695 2.07175 2.70246 2.06977 2.06939 2.13355 1.83217 1.84957 1.82955 1.93126 1.87138 2.02373 1.88393 2.02115 1.98215 1.98373 1.93854 1.98051 1.87580 1.91047 1.92087 1.91713 1.85444 1.90389 1.86707 1.96546 1.90977 1.92546 1.89073 2.12019 1.99353 2.16871 1.96738 1.90902 1.90492 1.90482 1.91516 1.85942 2.02240 2.18391 2.07687 2.09057 2.07554 2.11706 2.01772 1.88272 1.88304 1.90686 1.91291 1.85346 2.07258 2.08794 2.12264 2.09911 2.08319 2.09920 2.11802 2.06831 2.09684 2.09359 2.08325 2.10634 2.10994 2.07097 2.10227 2.11001 2.08766 2.08538 2.09461 2.09929 2.08921 -0.87711 3.10588 3.13805 0.83786 1.08472 -1.21548 -3.04706 0.13465 -0.69954 2.48217 1.28619 -1.81529 2.77516 0.71109 -1.36419 -1.27379 2.94533 0.87004 1.11336 -1.02642 -3.02190 -1.12535 3.01806 1.02258 -1.14435 0.89273 2.97125 3.01092 -1.23518 0.84333 1.00400 3.04108 -1.16359 3.08056 -1.08020 0.94786 -1.10000 1.02242 3.05048 0.93587 3.05830 -1.19683 -3.06411 0.08038 0.03321 -3.10548 3.08448 -0.06427 -0.01571 3.11872 3.13836 -1.01790 1.00628 1.01356 3.14047 -1.11853 -1.01790 1.10902 3.13320 -0.02500 3.12270 3.11388 -0.02161 -3.12148 0.08218 0.02310 -3.05643 0.00078 -3.13478 3.13611 0.00056 0.00366 3.14093 -3.13173 0.00554 -0.01100 3.13577 3.13790 0.00148 -0.00653 -3.13085 3.07242 -0.05189 0.01803 -3.12881 -3.12970 0.00665 0.01313 3.14095 -3.12406 0.00375 -0.01190 -3.13980 3.11244 -0.01546 -0.00003 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00017 0.00021 0.00020 0.00021 0.00026 0.00025 0.00025 0.00029 0.00028 0.00057 0.00059 0.00052 0.00052 0.00053 0.00047 0.00048 0.00049 0.00043 0.00011 0.00015 0.00006 0.00011 -0.00005 0.00003 -0.00001 0.00007 0.00022 0.00024 0.00022 0.00024 0.00025 0.00024 0.00028 0.00030 0.00028 -0.00006 -0.00004 -0.00010 -0.00008 0.00005 0.00008 0.00009 0.00012 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00002 -0.00005 -0.00001 -0.00013 -0.00010 -0.00003 -0.00001 -0.00006 -0.00004 0.00005 0.00002 0.00003 -0.00001 0.00005 0.00001 0.00006 0.00002 -0.00004 -0.00001 -0.00006 -0.00003 -0.00011 0.00002 0.00035 0.00011 0.00024 0.00011 -0.00007 -0.00004 -0.00004 -0.00011 0.00004 -0.00001 0.00001 -0.00003 0.00000 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 -0.00004 0.00003 0.00001 0.00003 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00003 0.00008 -0.00001 -0.00007 -0.00001 -0.00002 -0.00052 -0.00056 -0.00060 0.00012 0.00010 0.00011 0.00012 -0.00005 0.00003 -0.00009 0.00002 -0.00004 -0.00015 0.00002 0.00004 0.00009 -0.00007 0.00008 -0.00004 -0.00001 0.00005 -0.00008 -0.00003 0.00008 0.00003 0.00007 -0.00007 -0.00003 0.00002 0.00001 0.00001 0.00002 -0.00003 0.00002 0.00001 0.00003 -0.00001 -0.00002 -0.00004 -0.00002 0.00000 0.00003 -0.00003 -0.00002 0.00004 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00003 0.00002 0.00004 -0.00006 0.00001 0.00005 -0.00006 -0.00158 0.00024 -0.00161 0.00021 -0.00156 0.00026 -0.00016 -0.00016 -0.00014 -0.00013 -0.00024 -0.00024 0.00299 0.00295 0.00281 0.00104 0.00100 0.00087 0.00029 0.00029 0.00031 -0.00007 -0.00007 -0.00005 0.00031 0.00030 0.00041 0.00038 0.00038 0.00049 0.00044 0.00044 0.00055 0.00072 0.00068 0.00062 0.00067 0.00063 0.00057 0.00058 0.00054 0.00048 0.00001 0.00002 0.00001 0.00001 0.00008 0.00009 0.00009 0.00010 0.00001 0.00002 -0.00004 0.00008 0.00010 0.00003 0.00011 0.00012 0.00006 -0.00006 -0.00006 -0.00007 -0.00007 0.00008 0.00012 0.00008 0.00013 0.00003 0.00003 0.00003 0.00003 0.00000 -0.00002 0.00000 -0.00002 -0.00013 -0.00006 -0.00014 -0.00007 -0.00003 -0.00001 -0.00008 -0.00006 0.00007 0.00001 0.00006 0.00000 0.00005 0.00002 0.00008 0.00004 -0.00004 -0.00001 -0.00006 -0.00003 3.06985 3.07072 3.47808 3.62921 2.80253 1.95478 2.79233 1.93845 1.93827 2.92393 2.91759 2.09678 2.09806 2.08937 2.10145 2.70834 2.62568 2.93419 2.09755 2.09145 2.75131 2.71346 2.71102 2.70924 2.09424 2.09433 2.70128 2.06981 2.63998 2.06960 2.63676 2.07164 2.06809 2.63693 2.07175 2.70249 2.06977 2.06939 2.13358 1.83225 1.84956 1.82947 1.93125 1.87136 2.02321 1.88337 2.02055 1.98227 1.98382 1.93865 1.98064 1.87575 1.91050 1.92078 1.91715 1.85441 1.90374 1.86709 1.96550 1.90986 1.92539 1.89081 2.12015 1.99353 2.16875 1.96730 1.90899 1.90499 1.90485 1.91524 1.85935 2.02237 2.18393 2.07689 2.09058 2.07555 2.11703 2.01775 1.88273 1.88307 1.90685 1.91288 1.85342 2.07256 2.08793 2.12267 2.09909 2.08317 2.09925 2.11803 2.06828 2.09686 2.09357 2.08324 2.10636 2.10991 2.07097 2.10230 2.11003 2.08770 2.08533 2.09461 2.09934 2.08915 -0.87869 3.10613 3.13644 0.83806 1.08316 -1.21521 -3.04722 0.13450 -0.69968 2.48204 1.28594 -1.81553 2.77814 0.71404 -1.36138 -1.27275 2.94633 0.87091 1.11365 -1.02613 -3.02159 -1.12541 3.01799 1.02253 -1.14404 0.89303 2.97166 3.01131 -1.23480 0.84382 1.00444 3.04152 -1.16305 3.08128 -1.07951 0.94848 -1.09933 1.02306 3.05105 0.93646 3.05885 -1.19635 -3.06410 0.08040 0.03322 -3.10547 3.08457 -0.06418 -0.01562 3.11882 3.13837 -1.01788 1.00624 1.01363 3.14057 -1.11850 -1.01779 1.10914 3.13326 -0.02506 3.12264 3.11381 -0.02168 -3.12140 0.08230 0.02319 -3.05630 0.00080 -3.13475 3.13614 0.00059 0.00366 3.14091 -3.13173 0.00552 -0.01113 3.13571 3.13776 0.00141 -0.00656 -3.13086 3.07235 -0.05195 0.01810 -3.12880 -3.12963 0.00665 0.01319 3.14097 -3.12399 0.00379 -0.01194 -3.13980 3.11238 -0.01548 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.007538 0.002667 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.449587e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 2 3 4 8 7 26 12 36 37 7 9 20 21 22 23 10 13 12 24 25 11 14 15 17 27 28 16 29 18 30 16 31 32 19 33 19 34 35 1.6245 1.6249 1.8403 1.9204 1.4829 1.0344 1.4777 1.0258 1.0257 1.5473 1.5439 1.1096 1.1102 1.1057 1.112 1.4332 1.3895 1.5527 1.11 1.1068 1.456 1.4359 1.4346 1.4337 1.1082 1.1083 1.4294 1.0953 1.397 1.0952 1.3953 1.0963 1.0944 1.3954 1.0963 1.4301 1.0953 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 7 12 12 36 7 7 7 9 9 20 4 4 4 6 6 22 1 1 10 6 6 6 12 12 24 8 8 11 10 10 15 5 5 5 9 9 27 8 8 16 10 10 18 11 11 16 13 13 15 11 11 19 14 14 19 17 17 18 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 4 8 4 8 8 7 26 26 36 37 37 9 20 21 20 21 21 6 22 23 22 23 23 10 13 13 12 24 25 24 25 25 11 14 14 15 17 17 9 27 28 27 28 28 16 29 29 18 30 30 16 31 31 15 32 32 19 33 33 19 34 34 18 35 35 122.2436 104.9755 105.9727 104.8253 110.653 107.2224 115.9514 107.941 115.8035 113.5688 113.6592 111.0701 113.4751 107.4756 109.462 110.0579 109.8432 106.2518 109.085 106.9752 112.6128 109.422 110.3209 108.3307 121.4777 114.221 124.2578 112.7225 109.3787 109.1436 109.1382 109.7307 106.5368 115.8749 125.1287 118.9962 119.7808 118.9196 121.2986 115.607 107.8719 107.8901 109.255 109.6014 106.1954 118.7503 119.63 121.6184 120.2704 119.3581 120.2754 121.3538 118.5053 120.1401 119.9536 119.3615 120.6842 120.8905 118.6579 120.4512 120.8947 119.6143 119.4836 120.0121 120.2806 119.7026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2 2 3 3 8 8 2 2 3 3 4 4 1 1 1 26 26 26 36 36 36 37 37 37 9 9 9 20 20 20 21 21 21 7 7 7 20 20 20 21 21 21 1 1 13 13 1 1 10 10 6 6 6 24 24 24 25 25 25 8 8 14 14 8 8 11 11 10 10 17 17 10 10 15 15 8 8 29 29 10 10 30 30 11 11 31 31 11 11 33 33 14 14 34 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 4 4 4 4 4 4 8 8 8 8 8 8 7 7 7 7 7 7 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 7 26 7 26 7 26 10 13 10 13 10 13 6 22 23 6 22 23 9 27 28 9 27 28 4 22 23 4 22 23 4 22 23 12 24 25 12 24 25 12 24 25 11 14 11 14 16 29 16 29 5 27 28 5 27 28 5 27 28 15 17 15 17 18 30 18 30 16 31 16 31 19 33 19 33 15 32 15 32 19 34 19 34 13 32 13 32 18 35 18 35 17 35 17 -50.2546 177.9539 179.7971 48.0056 62.1499 -69.6416 -174.5837 7.715 -40.0806 142.2181 73.693 -104.0083 159.0047 40.7424 -78.1625 -72.983 168.7548 49.8499 63.7908 -58.8093 -173.1419 -64.4777 172.9221 58.5895 -65.5663 51.1499 170.2398 172.5133 -70.7706 48.3194 57.5249 174.241 -66.669 176.5031 -61.8907 54.3082 -63.0256 58.5806 174.7795 53.6217 175.2279 -68.5732 -175.5607 4.6056 1.9028 -177.9309 176.7279 -3.6823 -0.9001 178.6896 179.8149 -58.3216 57.6554 58.0725 179.9359 -64.087 -58.3213 63.5421 179.5191 -1.4324 178.9175 178.4122 -1.238 -178.8474 4.7085 1.3236 -175.1205 0.0444 -179.6095 179.686 0.0321 0.2095 179.9621 -179.4351 0.3175 -0.6303 179.6662 179.7884 0.085 -0.3743 -179.3845 176.0369 -2.9733 1.0331 -179.2675 -179.3185 0.3809 0.7525 179.963 -178.9956 0.2148 -0.6821 -179.8971 178.3294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.22699999999986 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0.88954 0.92686 0.83910 -0.21247 -0.05955 0.04170 1.17427 0.81375 0.76033 0.38240 0.89217 0.93128 0.83002 -0.17581 -0.07141 0.03358 1.17429 0.81428 0.73123 0.60350 0.83457 0.92712 0.88719 0.09054 0.21268 0.16161 1.17435 0.81399 0.75578 0.53434 0.90362 0.92874 0.80003 0.10017 0.12872 0.13756 1.17431 0.81394 0.75320 0.53773 0.91322 0.90769 0.81976 0.22928 0.03082 0.18749 1.17437 0.81394 0.75619 0.56250 0.89971 0.91402 0.80897 0.21371 0.09315 0.21055 1.17435 0.81410 0.75381 0.52168 0.88077 0.93570 0.81664 0.01707 0.14158 0.17827 1.17434 0.81397 0.75279 0.55053 0.89506 0.91497 0.82141 0.17505 0.10311 0.22853 1.17438 0.81405 0.75601 0.52667 0.88352 0.93537 0.80687 0.03790 0.16551 0.18729 1.17437 0.81410 0.75610 0.51833 0.89252 0.92644 0.80838 0.11773 0.08172 0.15068 0.51662 0.26752 0.51831 0.28731 0.51531 0.23706 0.52171 0.24281 0.51760 0.28902 0.51520 0.26184 0.48535 0.18778 0.52076 0.26983 0.52092 0.27077 0.51247 0.19136 0.51790 0.21937 0.51862 0.23125 0.51880 0.23594 0.51886 0.23401 0.51983 0.23915 0.51988 0.24010 0.51127 0.23619 0.51145 0.23705 -3.8494 1.3963 5.0168 6.4758 -130.8040 -111.9414 -130.7292 -4.1772 -4.9947 -8.2607 -6.3124 12.5501 -6.2377 -4.1772 -4.9947 -8.2607 -335.0935 23.1699 52.1275 -50.6847 -44.1531 16.9468 -14.0972 3.8793 15.6521 -2.8905 -8821.4744 -1269.4602 -1025.3308 -559.1505 -322.6366 -16.2660 -85.3264 7.8310 -17.0656 -1322.4828 -1237.2863 -396.0734 -54.5537 -3.3816 25.8693 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 0 260.22699999999986 AuxInfo=1/0/N:19,18,9,6,16,17,15,14,13,12,7,11,10,8,5,4,2,3,1/E:(17,18)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,17.1,18.1/rA:37SO1O1NNCCC3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s4s6;s1;s6;s8;s10;s5s9;s8;s10;s11;s13s15;s11;s14;s17s18;s6;s6;s7;s7;s9;s9;s4;s12;s12;s13;s14;s15;s16;s17;s18;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.624550 0.000000 1.624945 2.845415 0.000000 1.840337 2.751568 2.749116 0.000000 6.846509 6.676009 7.391972 5.436294 0.000000 4.147554 4.415147 5.183115 2.468554 3.920491 0.000000 2.823891 3.166638 4.107778 1.482907 5.147394 1.547336 0.000000 1.920436 2.836243 2.920588 3.027832 8.329973 5.002734 3.494001 0.000000 4.553547 4.514788 5.396948 3.055369 2.564705 1.543900 2.584790 5.847237 0.000000 2.935394 4.176462 3.387044 3.702055 9.121049 5.657894 4.284457 1.433201 6.659840 0.000000 4.255602 5.274772 4.811161 4.956854 10.282072 6.614933 5.251630 2.448498 7.763959 1.455951 0.000000 6.038821 6.051405 6.736630 4.438244 1.477677 2.578079 3.967513 7.316319 1.552713 8.019862 9.099725 0.000000 2.794301 2.958323 4.043370 3.871353 8.776052 5.432216 3.893951 1.389462 6.272979 2.495323 2.855610 7.774580 0.000000 3.296866 4.822135 3.135064 3.789386 9.079725 5.854546 4.696709 2.546402 6.779742 1.435890 2.491666 8.015751 3.826844 0.000000 4.709288 5.325978 5.572131 5.510291 10.645002 6.937454 5.513370 2.794491 8.083863 2.500553 1.434610 9.469135 2.445801 3.802587 0.000000 4.150674 4.372875 5.273202 5.080454 9.976444 6.430086 4.946875 2.425813 7.437153 2.884670 2.467407 8.886278 1.429444 4.319574 1.395316 0.000000 5.422283 6.597242 5.716204 5.956374 11.232501 7.549014 6.317468 3.764614 8.766666 2.488761 1.433651 10.003941 4.289249 2.845417 2.500079 3.779039 0.000000 4.690812 6.215990 4.399330 5.016757 10.137512 6.879537 5.845389 3.801012 7.897046 2.456791 2.846809 9.022335 4.951388 1.397029 4.281277 5.140517 2.447161 0.000000 5.600754 6.992459 5.557840 5.983636 11.168477 7.664096 6.569301 4.285200 8.825596 2.855167 2.461034 9.969519 5.144470 2.459365 3.775611 4.928312 1.395416 1.430079 0.000000 4.957600 5.065594 6.142790 3.408850 4.233635 1.109571 2.157905 5.553833 2.188569 6.217308 6.992219 2.855693 5.770091 6.563634 7.151946 6.611915 7.924572 7.531725 8.162480 0.000000 4.516344 5.112411 5.313567 2.693420 4.179941 1.110240 2.184407 5.295232 2.186310 5.687401 6.647622 2.778609 5.927490 5.649489 7.159402 6.857557 7.403077 6.516741 7.345224 1.775751 0.000000 2.832410 2.576383 4.296686 2.092577 5.245332 2.180484 1.105659 3.569034 2.764250 4.647916 5.565424 4.243596 3.640585 5.274104 5.592662 4.769345 6.780526 6.518307 7.186494 2.556342 3.094507 0.000000 3.235874 3.740387 4.566695 2.168817 6.060525 2.196816 1.112039 3.259774 3.535349 3.853377 4.580302 4.769396 3.562127 4.410090 4.782774 4.354316 5.589703 5.429042 5.950870 2.424419 2.573796 1.797914 0.000000 4.672467 4.241786 5.680083 3.492704 2.815437 2.180117 2.846767 5.956011 1.109974 6.954594 8.010804 2.184727 6.161213 7.262272 8.153809 7.338451 9.132856 8.466540 9.333426 2.510297 3.099395 2.576840 3.802265 0.000000 4.050480 4.134192 4.625450 2.675798 2.825264 2.174679 2.782565 5.589422 1.106752 6.376910 7.613125 2.190006 6.182796 6.350006 8.057789 7.447428 8.598579 7.496516 8.549969 3.095500 2.569311 3.003877 3.837150 1.776587 0.000000 2.372660 3.628787 2.827856 1.034368 5.839617 2.856147 2.145758 3.242964 3.599532 3.501843 4.765396 4.775768 4.311458 3.251972 5.552216 5.380674 5.556022 4.328873 5.380424 3.800651 2.661853 3.001091 2.502254 4.251180 3.184363 0.000000 6.243736 6.528131 6.772184 4.521667 2.101620 2.807242 4.234002 7.474493 2.184946 7.996045 9.085647 1.108223 8.090449 7.817296 9.600246 9.168006 9.857500 8.702021 9.685944 3.200858 2.549801 4.755391 4.939888 3.097789 2.541865 4.616038 0.000000 6.661429 6.596489 7.529491 5.044647 2.101887 2.807468 4.272479 7.747764 2.189464 8.457753 9.414416 1.108265 8.069881 8.568330 9.674565 9.074615 10.318920 9.542835 10.375849 2.634507 3.076866 4.496059 4.906975 2.543538 3.103550 5.402317 1.772439 0.000000 2.835121 2.375830 4.224921 3.933899 8.370191 5.313625 3.824003 2.152930 5.954810 3.472734 3.950667 7.481260 1.095299 4.698164 3.446524 2.210119 5.384258 5.916465 6.209132 5.616783 5.985449 3.271333 3.711685 5.663211 5.895121 4.599243 7.935510 7.762154 0.000000 2.850409 4.454276 2.298681 3.295761 8.411721 5.523347 4.469549 2.807305 6.248158 2.191612 3.482812 7.457093 4.191142 1.095185 4.685450 4.969590 3.938927 2.166528 3.452144 6.370577 5.302144 5.057177 4.440789 6.773480 5.676437 2.720386 7.238547 8.121742 4.877623 0.000000 5.804865 6.374036 6.644068 6.551097 11.608989 7.836549 6.463058 3.890725 9.044484 3.485260 2.181975 10.394825 3.442927 4.670967 1.096263 2.164441 2.715205 4.905571 4.105641 7.958325 8.035357 6.542836 5.649108 9.104871 9.076172 6.558760 10.516525 10.534450 4.360722 5.630651 0.000000 4.976665 4.898606 6.184708 5.891776 10.487828 7.016818 5.579271 3.414285 7.985512 3.978936 3.461779 9.425249 2.185194 5.413800 2.168659 1.094388 4.666422 6.208847 5.902226 7.071880 7.547621 5.243206 4.989250 7.759730 8.084095 6.293989 9.798824 9.528399 2.540353 6.047200 2.504257 0.000000 6.390680 7.457538 6.765157 6.925110 12.141569 8.374047 7.151586 4.629544 9.650563 3.477897 2.182850 10.876121 4.912230 3.941694 2.717544 4.108586 1.096324 3.446213 2.167893 8.648400 8.247910 7.570385 6.336694 9.979339 9.552449 6.560709 10.746490 11.119417 5.994413 5.034909 2.470662 4.811387 0.000000 5.285540 6.874277 4.721696 5.469257 10.315263 7.302959 6.423515 4.699159 8.235877 3.448588 3.941876 9.251996 5.932281 2.159532 5.376261 6.212488 3.433026 1.095276 2.187824 8.025110 6.814521 7.174558 6.105963 8.901590 7.755766 4.660086 8.822354 9.837228 6.846384 2.490909 5.981620 7.287974 4.344019 0.000000 6.660891 8.077716 6.524466 6.966104 12.033779 8.557750 7.546186 5.380212 9.745041 3.950137 3.454944 10.817635 6.212855 3.443639 4.662487 5.901484 2.165042 2.190038 1.095076 9.034617 8.152563 8.213633 6.899706 10.305651 9.472751 6.291400 10.461108 11.212183 7.286002 4.346640 4.807306 6.824552 2.503215 2.511800 0.000000 6.679639 6.579676 7.012076 5.369641 1.025801 4.284800 5.362231 8.300465 2.868761 9.062130 10.309125 2.109024 8.856857 8.907301 10.763924 10.123890 11.237851 9.965366 11.085978 4.814558 4.456628 5.492827 6.346279 3.213638 2.718458 5.723142 2.435791 2.988437 8.471877 8.143205 11.768927 10.698804 12.197049 10.068510 11.943964 0.000000 7.057792 6.648340 7.717315 5.800378 1.025708 4.287436 5.394409 8.539771 2.874910 9.456944 10.590140 2.109992 8.842605 9.546793 10.830629 10.046842 11.629453 10.677426 11.669321 4.477202 4.765455 5.283821 6.324788 2.713496 3.230383 6.348798 2.988659 2.435965 8.321009 8.905664 11.787548 10.466716 12.515006 10.931727 12.580144 1.691413 0.000000 0.5990349 0.1562047 0.1496737 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= 226 226 226 226 226 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 59792 LenC2= 10232 LenP2D= 31924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.22D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 224 224 224 224 224 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1200.28418280796 -1199.86975708063 0.414425727336 -1200.61676264776 -0.747005567131 -1200.87746079297 -0.260698145210 -1200.89926932169 -0.021808528723 -1200.92154221823 -0.022272896542 -1200.92271706665 -0.001174848415 -1200.92313000771 -0.000412941065 -1200.92317741407 -0.000047406363 -1200.92317959933 -0.000002185256 -1200.92303507860 0.000144520735 -1200.92303492321 0.000000155390 -1200.92303534865 -0.000000425448 -1200.92303550598 -0.000000157323 -1200.92303553728 -0.000000031301 -1200.92303553843 -0.000000001154 -1200.92303553866 -0.000000000230 -1200.92303553867 -0.000000000003 -1200.92303553869 -0.000000000025 -1200.92303554 19 1.198089387554e+03 -6.004551373232e+03 2.011031495555e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384676248. IVT= 186168 IEndB= 186168 NGot= 4160749568 MDV= 3782562141 LenX= 3782562141 LenY= 3782506944 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.51448933e+00 5.49341623e-01 1.97377301e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025166521 0.049260611 0.102084154 0.080526055 -0.149815938 -0.008083789 -0.033165316 0.090263071 -0.147412855 0.027338823 0.023031603 0.018250440 0.011155803 -0.000819589 -0.005657843 0.004237817 -0.001230454 -0.007345616 -0.002225958 0.006010733 0.000286445 -0.028023798 -0.037705029 0.030750565 -0.005020630 0.003988284 0.006247812 0.013682727 0.008145462 -0.013084090 -0.008823939 -0.003504111 0.005756031 -0.006074440 -0.001454266 0.004260008 0.015838574 0.001386059 -0.009024698 -0.002575132 0.033179843 -0.002351192 0.000004409 -0.021904097 0.007493054 -0.022336672 0.000818150 0.013764115 -0.013146001 0.018885130 0.001759991 0.017385190 0.000910270 -0.009867737 -0.021722863 -0.004931824 0.013767017 0.000192364 -0.001578096 0.007557013 -0.000956275 0.008320272 0.001659624 -0.000579516 -0.006535878 -0.004076683 -0.007204914 -0.000699279 0.009666867 0.001631319 -0.007746363 -0.000754959 -0.003323197 0.000409383 -0.005773564 -0.002211168 -0.005034650 -0.004260910 -0.000295925 0.007660825 0.000663573 0.002820663 -0.000514442 0.007316990 0.007430375 -0.001053759 -0.005451817 0.004929310 -0.006221119 -0.006605886 -0.005349741 0.001453152 0.002567390 -0.000729722 -0.005272088 0.002034812 -0.003529252 -0.003509291 0.003430349 0.001503772 0.005138174 -0.002860683 -0.004734572 0.004234564 0.001253842 0.001686099 0.006785372 -0.010650471 0.006832254 -0.010350682 0.002692705 0.149815938 0.027636907 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1200.99914457942 -1200.99915856832 -0.000013988897 -1200.99915682821 0.000001740107 -1200.99915869112 -0.000001862913 -1200.99915873794 -0.000000046818 -1200.99915874471 -0.000000006770 -1200.99915874525 -0.000000000540 -1200.99915874529 -0.000000000036 -1200.99915874531 -0.000000000025 -1200.99915874533 -0.000000000018 -1200.99915875 10 1.195922949530e+03 -5.869226531331e+03 1.945106260488e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384676248. IVT= 186168 IEndB= 186168 NGot= 4160749568 MDV= 3782562141 LenX= 3782562141 LenY= 3782506944 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.305473 -18.766060 -18.765613 -14.034277 -13.963686 -9.965428 -9.953814 -9.946328 -9.942778 -9.939619 -9.936150 -9.935526 -9.930277 -9.929404 -9.929134 -9.926077 -9.913378 -9.906834 -9.883981 -7.896041 -5.915853 -5.914202 -5.913373 -0.979484 -0.884106 -0.838189 -0.824788 -0.789906 -0.774410 -0.735455 -0.710986 -0.700049 -0.684022 -0.647517 -0.619231 -0.587593 -0.581820 -0.564284 -0.552108 -0.527221 -0.496438 -0.485856 -0.470213 -0.461518 -0.449757 -0.440200 -0.435774 -0.422168 -0.408500 -0.403489 -0.400944 -0.393473 -0.389936 -0.378364 -0.376654 -0.373245 -0.358287 -0.343363 -0.328476 -0.325537 -0.324838 -0.320205 -0.318086 -0.299176 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.30547 -18.76606 -18.76561 -14.03428 -13.96369 -9.96543 -9.95381 -9.94633 -9.94278 -9.93962 -9.93615 -9.93553 -9.93028 -9.92940 -9.92913 -9.92608 -9.91338 -9.90683 -9.88398 -7.89604 -5.91585 -5.91420 -5.91337 -0.97948 -0.88411 -0.83819 -0.82479 -0.78991 -0.77441 -0.73545 -0.71099 -0.70005 -0.68402 -0.64752 -0.61923 -0.58759 -0.58182 -0.56428 -0.55211 -0.52722 -0.49644 -0.48586 -0.47021 -0.46152 -0.44976 -0.44020 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74104 1.22736 0.97806 1.00498 1.13448 0.60983 1.79669 1.79666 1.79706 0.20951 0.20840 0.20912 0.69383 0.70271 0.69926 0.47188 0.32260 0.42418 1.13285 0.85889 0.97940 1.01531 1.16675 0.87848 1.22140 0.46595 0.31390 0.50247 1.13286 0.85890 0.97909 1.01933 1.23735 1.08190 0.94367 0.49957 0.43364 0.34255 1.15966 0.83066 0.84647 0.87361 1.04007 0.90985 1.00380 0.41656 0.17889 0.25194 1.15932 0.83119 0.83668 0.74197 1.07329 1.02739 0.97188 0.41363 0.27293 0.21727 1.17432 0.81421 0.72533 0.62282 0.84845 0.90358 0.89821 0.03390 0.17450 0.17390 1.17434 0.81424 0.73191 0.65187 0.89748 0.93080 0.79815 0.13586 0.18774 0.05144 1.17445 0.81371 0.74142 0.65193 0.79749 0.93606 0.82433 0.04317 0.08442 0.17747 1.17432 0.81423 0.72756 0.60217 0.85504 0.89849 0.90085 0.04285 0.15199 0.17205 1.17435 0.81377 0.75255 0.47415 0.86305 0.90687 0.83677 -0.17733 -0.04220 0.00472 1.17437 0.81381 0.75685 0.44934 0.86803 0.91172 0.82236 -0.14987 -0.05283 -0.00064 1.17436 0.81431 0.73001 0.61556 0.81560 0.92022 0.88039 0.08554 0.20506 0.16188 1.17439 0.81402 0.75584 0.55620 0.89228 0.91973 0.80116 0.11955 0.10682 0.12939 1.17436 0.81398 0.75218 0.56424 0.89469 0.88353 0.83993 0.22551 0.05978 0.19399 1.17440 0.81399 0.75625 0.55976 0.88921 0.89916 0.81807 0.21080 0.10315 0.20726 1.17440 0.81413 0.75414 0.53697 0.86266 0.93012 0.81643 0.03631 0.14049 0.17513 1.17438 0.81400 0.75369 0.55675 0.87850 0.90401 0.82958 0.17196 0.10760 0.22500 1.17442 0.81410 0.75644 0.53937 0.86046 0.92404 0.81678 0.04490 0.15258 0.16377 1.17441 0.81414 0.75571 0.53374 0.87449 0.91728 0.81280 0.12946 0.09032 0.13353 0.51137 0.28282 0.51230 0.29450 0.50888 0.23801 0.51431 0.26351 0.51256 0.30164 0.51004 0.26098 0.49247 0.20700 0.51553 0.28174 0.51579 0.28396 0.50411 0.19150 0.50745 0.20307 0.51445 0.23856 0.51392 0.24203 0.51481 0.24041 0.51482 0.24773 0.51510 0.24864 0.50328 0.23258 0.50370 0.23499 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 S O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.972332 -0.535403 -0.528865 -0.511516 -0.545539 -0.369222 -0.373826 -0.244447 -0.339543 0.393312 0.406865 -0.402944 -0.269392 -0.402189 -0.432031 -0.240777 -0.415474 -0.246863 -0.235904 0.205815 0.193200 0.253108 0.222175 0.185794 0.228980 0.300526 0.202734 0.200244 0.304399 0.289475 0.246987 0.244048 0.244776 0.237456 0.236263 0.264138 0.261306 0.00000 -1.65810375e+00 5.00569993e-01 2.13641295e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2145 1.2723 5.4302 6.9906 -122.4790 -113.9983 -132.0099 -6.6967 -6.1691 -9.0088 0.3500 8.8308 -9.1808 -6.6967 -6.1691 -9.0088 -262.4468 22.5550 60.9649 -54.8401 -49.9820 7.7621 -16.7133 2.3964 18.0409 -4.1044 -9074.9672 -1324.0693 -1123.7406 -658.9881 -535.3774 -1.6165 -76.5234 -10.5343 -0.2598 -1476.6715 -1391.6929 -414.8475 -93.0180 -10.5460 36.3613 0 -1200.9991587 3.231E-9 1.011E-5 0.2602392,6.565465,-6.8257043,-4.9788557,-4.5865734,-6.6978224 C01 [X(C14H18N2O2S1)] -1.6581038 0.50057 2.136413 @ 0.000046968 -0.000017868 0.000015748 -0.000010373 0.000030094 0.000000820 -0.000002481 0.000017777 -0.000009050 0.000006867 0.000000561 -0.000037371 -0.000017263 -0.000004138 -0.000002736 -0.000026685 -0.000004902 -0.000006987 0.000006380 -0.000006642 0.000017532 -0.000036356 -0.000005161 0.000018580 0.000009444 0.000007477 -0.000000690 0.000001957 -0.000004071 0.000007547 0.000015257 -0.000003592 -0.000011126 0.000011833 -0.000004300 -0.000001713 0.000012857 0.000002321 -0.000013945 -0.000001264 0.000008709 -0.000000412 0.000000763 -0.000002971 -0.000001540 -0.000006844 -0.000002649 -0.000004661 -0.000006688 0.000004326 0.000002588 0.000008332 -0.000003800 -0.000000475 -0.000006640 -0.000009305 0.000011639 -0.000001145 -0.000004734 -0.000002179 -0.000003077 -0.000002181 0.000003685 0.000002649 0.000000871 -0.000001936 0.000003888 -0.000001242 0.000002245 -0.000004507 0.000000375 -0.000005549 0.000004372 -0.000002010 -0.000000199 -0.000007749 -0.000003073 0.000004384 -0.000001314 0.000000353 0.000006268 -0.000000144 0.000000611 0.000003055 -0.000000386 0.000002250 -0.000003655 -0.000001476 0.000001061 0.000001379 0.000000862 -0.000003984 -0.000003754 0.000000521 -0.000003766 -0.000008726 0.000000358 -0.000004667 -0.000000767 -0.000004540 0.000002499 0.000008157 0.000001978 0.000000741 0.000003097 0.000003338 0.000004087 0.000009591 0.000000309 0.000010942 0.000001157 260.22699999999986 AuxInfo=1/0/N:19,18,9,6,16,17,15,14,13,12,7,11,10,8,5,4,2,3,1/E:(17,18)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,17.1,18.1/rA:37SO1O1NNCCC3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s4s6;s1;s6;s8;s10;s5s9;s8;s10;s11;s13s15;s11;s14;s17s18;s6;s6;s7;s7;s9;s9;s4;s12;s12;s13;s14;s15;s16;s17;s18;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000005679 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H18N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.22699999999986 0 1 AuxInfo=1/0/N:19,18,9,6,16,17,15,14,13,12,7,11,10,8,5,4,2,3,1/E:(17,18)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,17.1,18.1/rA:37SO1O1NNCCC3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s4s6;s1;s6;s8;s10;s5s9;s8;s10;s11;s13s15;s11;s14;s17s18;s6;s6;s7;s7;s9;s9;s4;s12;s12;s13;s14;s15;s16;s17;s18;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3165.inp" -scrdir="/scratch/" chk=000005679-Freq.chk nprocshared=8 mem=31GB #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 000005679 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000020 0.103122 0.028203 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.915904e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1527.1981596291 234 540 234 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.22699999999986 AuxInfo=1/0/N:19,18,9,6,16,17,15,14,13,12,7,11,10,8,5,4,2,3,1/E:(17,18)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,17.1,18.1/rA:37SO1O1NNCCC3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s4s6;s1;s6;s8;s10;s5s9;s8;s10;s11;s13s15;s11;s14;s17s18;s6;s6;s7;s7;s9;s9;s4;s12;s12;s13;s14;s15;s16;s17;s18;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.624550 0.000000 1.624945 2.845415 0.000000 1.840337 2.751567 2.749116 0.000000 6.846509 6.676008 7.391972 5.436294 0.000000 4.147554 4.415147 5.183115 2.468555 3.920490 0.000000 2.823890 3.166637 4.107777 1.482907 5.147394 1.547336 0.000000 1.920436 2.836243 2.920589 3.027831 8.329972 5.002734 3.494000 0.000000 4.553547 4.514788 5.396948 3.055368 2.564704 1.543899 2.584790 5.847237 0.000000 2.935394 4.176462 3.387044 3.702055 9.121049 5.657894 4.284457 1.433201 6.659840 0.000000 4.255602 5.274772 4.811161 4.956854 10.282072 6.614934 5.251629 2.448497 7.763959 1.455951 0.000000 6.038821 6.051405 6.736631 4.438244 1.477676 2.578079 3.967513 7.316319 1.552713 8.019862 9.099726 0.000000 2.794301 2.958322 4.043370 3.871353 8.776051 5.432216 3.893950 1.389462 6.272978 2.495323 2.855610 7.774580 0.000000 3.296867 4.822136 3.135065 3.789387 9.079725 5.854547 4.696709 2.546402 6.779742 1.435890 2.491665 8.015752 3.826845 0.000000 4.709288 5.325978 5.572131 5.510290 10.645002 6.937454 5.513369 2.794491 8.083862 2.500553 1.434610 9.469135 2.445801 3.802587 0.000000 4.150674 4.372875 5.273203 5.080454 9.976444 6.430087 4.946875 2.425813 7.437153 2.884670 2.467408 8.886278 1.429445 4.319574 1.395316 0.000000 5.422283 6.597242 5.716204 5.956374 11.232500 7.549014 6.317468 3.764614 8.766666 2.488761 1.433650 10.003941 4.289249 2.845416 2.500079 3.779039 0.000000 4.690812 6.215991 4.399331 5.016757 10.137511 6.879538 5.845389 3.801012 7.897046 2.456792 2.846809 9.022336 4.951389 1.397029 4.281277 5.140517 2.447161 0.000000 5.600754 6.992459 5.557840 5.983636 11.168477 7.664096 6.569300 4.285200 8.825595 2.855167 2.461034 9.969520 5.144470 2.459364 3.775611 4.928312 1.395416 1.430079 0.000000 4.957599 5.065593 6.142790 3.408850 4.233635 1.109571 2.157905 5.553833 2.188569 6.217308 6.992219 2.855694 5.770091 6.563635 7.151946 6.611915 7.924572 7.531725 8.162480 0.000000 4.516344 5.112410 5.313567 2.693420 4.179940 1.110240 2.184408 5.295231 2.186310 5.687401 6.647622 2.778609 5.927489 5.649489 7.159401 6.857557 7.403077 6.516741 7.345224 1.775751 0.000000 2.832410 2.576383 4.296687 2.092577 5.245332 2.180485 1.105659 3.569033 2.764251 4.647916 5.565424 4.243597 3.640584 5.274105 5.592662 4.769345 6.780525 6.518308 7.186494 2.556343 3.094507 0.000000 3.235874 3.740387 4.566695 2.168817 6.060525 2.196816 1.112039 3.259774 3.535349 3.853377 4.580302 4.769396 3.562128 4.410090 4.782774 4.354316 5.589703 5.429042 5.950869 2.424419 2.573796 1.797914 0.000000 4.672466 4.241785 5.680083 3.492703 2.815438 2.180116 2.846767 5.956010 1.109974 6.954594 8.010803 2.184728 6.161212 7.262272 8.153808 7.338451 9.132855 8.466540 9.333425 2.510297 3.099395 2.576839 3.802265 0.000000 4.050479 4.134191 4.625450 2.675798 2.825264 2.174679 2.782565 5.589422 1.106752 6.376910 7.613125 2.190006 6.182796 6.350006 8.057789 7.447428 8.598578 7.496516 8.549969 3.095500 2.569312 3.003877 3.837150 1.776588 0.000000 2.372659 3.628787 2.827855 1.034369 5.839617 2.856148 2.145758 3.242964 3.599532 3.501843 4.765396 4.775769 4.311458 3.251972 5.552216 5.380675 5.556021 4.328873 5.380423 3.800652 2.661854 3.001092 2.502254 4.251180 3.184364 0.000000 6.243737 6.528131 6.772185 4.521667 2.101620 2.807242 4.234003 7.474494 2.184947 7.996045 9.085647 1.108224 8.090450 7.817297 9.600246 9.168006 9.857500 8.702021 9.685945 3.200858 2.549802 4.755392 4.939888 3.097790 2.541866 4.616039 0.000000 6.661429 6.596489 7.529490 5.044647 2.101887 2.807467 4.272479 7.747763 2.189463 8.457753 9.414416 1.108265 8.069881 8.568330 9.674565 9.074615 10.318920 9.542835 10.375848 2.634507 3.076865 4.496059 4.906974 2.543539 3.103550 5.402317 1.772438 0.000000 2.835120 2.375830 4.224920 3.933899 8.370191 5.313625 3.824002 2.152929 5.954810 3.472733 3.950667 7.481261 1.095298 4.698164 3.446524 2.210119 5.384258 5.916465 6.209131 5.616783 5.985448 3.271333 3.711685 5.663210 5.895121 4.599243 7.935510 7.762154 0.000000 2.850409 4.454276 2.298680 3.295761 8.411721 5.523348 4.469549 2.807305 6.248158 2.191612 3.482811 7.457094 4.191142 1.095186 4.685449 4.969590 3.938927 2.166529 3.452144 6.370578 5.302145 5.057177 4.440789 6.773480 5.676437 2.720386 7.238548 8.121742 4.877622 0.000000 5.804865 6.374036 6.644068 6.551097 11.608988 7.836549 6.463058 3.890725 9.044483 3.485260 2.181975 10.394825 3.442928 4.670967 1.096263 2.164441 2.715205 4.905571 4.105640 7.958325 8.035356 6.542836 5.649108 9.104871 9.076171 6.558760 10.516525 10.534450 4.360722 5.630651 0.000000 4.976665 4.898606 6.184708 5.891776 10.487828 7.016818 5.579271 3.414285 7.985512 3.978937 3.461779 9.425250 2.185194 5.413800 2.168660 1.094388 4.666423 6.208847 5.902226 7.071880 7.547621 5.243206 4.989251 7.759730 8.084095 6.293990 9.798825 9.528400 2.540353 6.047201 2.504257 0.000000 6.390680 7.457538 6.765158 6.925110 12.141568 8.374047 7.151586 4.629544 9.650562 3.477897 2.182850 10.876122 4.912231 3.941693 2.717544 4.108586 1.096325 3.446213 2.167893 8.648400 8.247910 7.570385 6.336694 9.979339 9.552448 6.560709 10.746490 11.119417 5.994413 5.034909 2.470662 4.811387 0.000000 5.285541 6.874277 4.721697 5.469258 10.315263 7.302960 6.423515 4.699160 8.235877 3.448588 3.941876 9.251997 5.932281 2.159531 5.376262 6.212489 3.433026 1.095276 2.187825 8.025111 6.814521 7.174558 6.105963 8.901590 7.755766 4.660086 8.822354 9.837228 6.846384 2.490909 5.981620 7.287975 4.344019 0.000000 6.660891 8.077715 6.524465 6.966104 12.033778 8.557750 7.546186 5.380211 9.745041 3.950137 3.454944 10.817635 6.212855 3.443638 4.662486 5.901484 2.165042 2.190037 1.095075 9.034616 8.152563 8.213633 6.899706 10.305650 9.472751 6.291400 10.461109 11.212183 7.286001 4.346639 4.807306 6.824552 2.503216 2.511799 0.000000 6.679639 6.579675 7.012076 5.369641 1.025801 4.284800 5.362231 8.300464 2.868761 9.062130 10.309125 2.109023 8.856857 8.907302 10.763923 10.123890 11.237851 9.965366 11.085978 4.814558 4.456628 5.492827 6.346278 3.213639 2.718458 5.723142 2.435791 2.988436 8.471876 8.143205 11.768927 10.698804 12.197049 10.068510 11.943963 0.000000 7.057792 6.648339 7.717315 5.800378 1.025709 4.287435 5.394409 8.539771 2.874910 9.456944 10.590139 2.109991 8.842605 9.546793 10.830629 10.046842 11.629453 10.677426 11.669321 4.477202 4.765455 5.283821 6.324788 2.713496 3.230383 6.348798 2.988659 2.435965 8.321009 8.905665 11.787548 10.466717 12.515006 10.931727 12.580144 1.691413 0.000000 C14H18N2O2S 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 0 260.22699999999986 AuxInfo=1/0/N:19,18,9,6,16,17,15,14,13,12,7,11,10,8,5,4,2,3,1/E:(17,18)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,17.1,18.1/rA:37SO1O1NNCCC3CC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s4s6;s1;s6;s8;s10;s5s9;s8;s10;s11;s13s15;s11;s14;s17s18;s6;s6;s7;s7;s9;s9;s4;s12;s12;s13;s14;s15;s16;s17;s18;s19;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5990349 0.1562047 0.1496737 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= 11935 NPrTT= 59792 LenC2= 10232 LenP2D= 31924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.22D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 224 224 224 224 224 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1200.32194131404 -1199.61359786449 0.708343449545 -1200.59063169525 -0.977033830758 -1200.81670565068 -0.226073955424 -1200.92511900578 -0.108413355105 -1200.98326300881 -0.058144003030 -1200.99532084064 -0.012057831832 -1200.99866634165 -0.003345501012 -1200.99897609886 -0.000309757209 -1200.99901529980 -0.000039200937 -1200.99902229713 -0.000006997328 -1200.99916906168 -0.000146764554 -1200.99916797076 0.000001090921 -1200.99916944638 -0.000001475614 -1200.99916952297 -0.000000076593 -1200.99916959311 -0.000000070143 -1200.99916960500 -0.000000011893 -1200.99916960576 -0.000000000754 -1200.99916960578 -0.000000000026 -1200.99916960582 -0.000000000038 -1200.99916961 20 1.195922833382e+03 -5.869226302991e+03 1.945106140374e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676636. IVT= 186556 IEndB= 186556 NGot= 4160749568 MDV= 3782561753 LenX= 3782561753 LenY= 3782506556 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748960 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384501072. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 5.57D+02 1.28D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.68D+02 2.18D+00. 111 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 7.38D-01 1.11D-01. 111 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 2.08D-04 1.36D-03. 72 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 6.59D-08 2.36D-05. 10 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 7.60D-12 1.63D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 1.81D-15 4.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 529 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.923 22.416 211.222 26.556 -19.013 152.071 394.600 68.118 506.734 68.092 -72.755 313.161 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2019.700S 2017-04-14T01:44:57.000+02:00 -88.30548 -18.76606 -18.76561 -14.03428 -13.96369 -9.96543 -9.95382 -9.94633 -9.94278 -9.93962 -9.93615 -9.93553 -9.93028 -9.92941 -9.92914 -9.92608 -9.91338 -9.90683 -9.88398 -7.89604 -5.91586 -5.91421 -5.91338 -0.97949 -0.88411 -0.83819 -0.82479 -0.78991 -0.77441 -0.73545 -0.71099 -0.70005 -0.68402 -0.64752 -0.61923 -0.58760 -0.58182 -0.56428 -0.55211 -0.52722 -0.49644 -0.48586 -0.47021 -0.46152 -0.44976 -0.44020 -0.43577 -0.42217 -0.40850 -0.40349 -0.40094 -0.39347 -0.38994 -0.37836 -0.37666 -0.37325 -0.35829 -0.34336 -0.32848 -0.32554 -0.32484 -0.32020 -0.31809 -0.29918 -0.28724 -0.28238 -0.25836 -0.24961 -0.24519 -0.24128 -0.23835 -0.22610 -0.22051 -0.16664 -0.10368 -0.08423 -0.06904 -0.05243 -0.01558 -0.00479 0.01045 0.02514 0.05493 0.06706 0.08852 0.09103 0.09395 0.10015 0.11061 0.11120 0.11713 0.12520 0.12835 0.13511 0.13716 0.14095 0.15273 0.15584 0.16165 0.16930 0.17502 0.17876 0.19209 0.20139 0.20692 0.20951 0.21245 0.22137 0.22838 0.23052 0.23980 0.24117 0.24581 0.25664 0.27468 0.28343 0.29236 0.29667 0.30107 0.30214 0.30901 0.31574 0.32919 0.33227 0.33582 0.34110 0.34656 0.35188 0.35906 0.36563 0.36908 0.37478 0.37625 0.38168 0.39332 0.39880 0.40675 0.40871 0.41323 0.41866 0.43038 0.43773 0.44127 0.45346 0.45964 0.47352 0.47777 0.49143 0.49854 0.53198 0.53878 0.54577 0.54734 0.56827 0.57572 0.58967 0.60219 0.61149 0.61292 0.62808 0.63918 0.66014 0.67311 0.68670 0.69990 0.70849 0.73053 0.74734 0.76140 0.77333 0.77872 0.81532 0.81910 0.84593 0.86157 0.87762 0.89417 0.90639 0.93610 0.94124 0.94774 0.95595 0.96328 0.96407 0.97020 0.98236 0.98833 0.99713 1.02703 1.03353 1.04691 1.06437 1.10798 1.11508 1.13682 1.14956 1.15885 1.17550 1.19169 1.19895 1.21495 1.23092 1.25508 1.30780 1.33826 1.36217 1.42385 1.44823 1.47191 1.47988 1.57856 5.07053 5.09690 5.15273 7.39638 22.24000 22.45067 22.48109 22.54367 22.55196 22.57647 22.59010 22.63374 22.64248 22.66661 22.67135 22.69511 22.74415 22.76601 31.43343 31.47646 41.43511 41.45748 191.64126 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 S O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.972296 -0.535390 -0.528863 -0.511519 -0.545546 -0.369152 -0.373876 -0.244375 -0.339565 0.393278 0.406916 -0.402917 -0.269410 -0.402217 -0.432053 -0.240785 -0.415455 -0.246871 -0.235927 0.205803 0.193185 0.253115 0.222183 0.185792 0.228982 0.300533 0.202725 0.200238 0.304408 0.289472 0.246993 0.244049 0.244775 0.237457 0.236273 0.264139 0.261309 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 S O O N N C C C C C C C C C C C C C C 0.972296 -0.535390 -0.528863 -0.210986 -0.020098 0.029836 0.101422 -0.244375 0.075210 0.393278 0.406916 0.000045 0.034998 -0.112745 -0.185060 0.003264 -0.170680 -0.009414 0.000346 0.00000 -1.65209809e+00 -4.26730890e-01 -2.15697413e+00 2.42923388e+02 2.24158194e+01 2.11222008e+02 2.65562112e+01 -1.90134539e+01 1.52070695e+02 -5.2643 -1.5797 0.0017 0.0018 0.0019 7.3940 13.8219 16.7009 28.8962 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.7409 15.0503 28.7178 53.7123 58.7076 93.4243 116.6006 123.5066 149.9904 177.5077 178.9129 186.2490 227.5151 238.2823 244.2652 259.5204 261.3757 323.5089 342.7263 392.7790 411.5106 415.5931 430.0120 453.7476 471.0010 497.3473 510.1086 522.9433 543.6251 626.3058 631.7438 640.2267 721.6528 735.9536 752.6980 779.9017 782.8649 785.3145 806.2608 817.6574 821.6442 882.4637 889.9729 923.0711 930.7738 941.7444 949.0333 973.0082 995.1338 1001.8264 1004.7820 1015.9968 1029.1491 1062.7135 1067.6464 1079.0915 1097.8733 1127.2027 1142.2036 1159.9032 1177.2440 1194.6185 1205.3762 1236.3512 1250.2840 1274.7313 1280.6570 1287.6984 1326.7953 1333.2297 1345.5436 1351.4895 1364.5477 1367.5326 1396.4585 1413.1702 1433.1464 1447.1160 1458.7593 1459.7440 1476.4043 1479.8335 1505.3965 1570.8144 1596.9306 1633.5380 1645.4784 2937.0558 2964.1317 2968.4822 2978.6782 3010.9955 3021.8488 3047.1536 3056.3919 3127.5399 3132.2559 3134.8579 3147.7366 3149.4222 3166.7163 3167.9072 3410.2140 3445.2132 3569.4944 4.3982 5.1819 4.4140 4.4552 1.7882 3.5481 3.1470 4.8906 5.7845 4.2041 3.2181 2.8785 3.3301 7.9951 6.5252 1.8439 1.7951 4.8761 3.6930 4.0929 2.9592 4.2355 4.9469 6.0672 3.4141 2.4332 7.2471 7.1164 3.7035 3.4353 1.4924 6.4922 1.8574 1.1005 1.3287 4.1692 2.3143 5.5960 1.3444 5.8726 1.5241 1.8579 1.6451 5.8006 2.1445 1.3783 3.9981 1.3892 1.3739 1.3578 2.0123 1.9909 2.4600 2.3643 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