Gaussian 09 GINC-KIMIK2021 CBGUSER 000131723 EM64L-G09RevD.01 16-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 278.1594999999998 0 1 AuxInfo=1/0/N:21,17,19,20,18,13,16,14,11,10,15,12,9,7,8,5,6,3,4,2,1/E:(3,4)(18,19)/CRV:2.3,5.3,7.3,9.3,10.3,11.3,12.3,13.2,15.2,20.1/rA:36OO1OONNNN2N2C3C3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;;;s5s8;s9s10;s6s7s8;s1s5;s1;s2s6s11;s7;s6s16;s5s9;s3s14;s4s14;s16;s13;s13;s14;s17;s7;s18;s19;s19;s20;s20;s21;s21;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14202.inp" -scrdir="/scratch/" chk=000131723.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131723 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 16 14 14 14 14 14 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 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 13 13 14 14 14 16 16 17 18 19 19 20 20 21 21 21 13 14 15 19 35 20 36 10 13 18 12 15 17 12 16 26 10 12 11 18 11 15 22 23 19 20 24 17 21 25 27 28 29 30 31 32 33 34 1.421 1.4211 1.2239 1.4237 0.9725 1.4238 0.9721 1.3643 1.4431 1.3732 1.4316 1.3974 1.3849 1.3795 1.3858 1.0101 1.3565 1.3018 1.3644 1.3183 1.3805 1.445 1.0955 1.0919 1.523 1.5245 1.0976 1.3482 1.4805 1.0781 1.0817 1.0951 1.0937 1.0957 1.0913 1.0946 1.0947 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 19 20 10 10 13 12 12 15 12 12 16 10 11 5 5 8 9 9 10 6 6 7 1 1 1 5 5 22 1 1 1 19 19 20 2 2 6 7 7 17 6 6 16 5 5 9 3 3 3 14 14 28 4 4 4 14 14 30 16 16 16 32 32 33 1 3 4 5 5 5 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 14 35 36 13 18 18 15 17 17 16 26 26 12 18 8 11 11 10 15 15 7 8 8 5 22 23 22 23 23 19 20 24 20 24 24 6 11 11 17 21 21 16 25 25 9 27 27 14 28 29 28 29 29 14 30 31 30 31 31 32 33 34 33 34 34 111.4542 107.0416 107.6537 127.1408 106.9465 125.9127 125.5167 107.825 126.6584 109.611 127.6397 122.7494 111.4479 104.0419 125.7567 104.6915 129.5518 111.9287 128.0628 120.0085 105.2613 124.1082 130.6305 107.5078 111.1636 113.6341 108.3801 105.5578 110.279 107.9732 108.7188 109.1495 111.4514 108.5277 110.95 127.1609 123.472 109.367 108.4797 122.5153 129.005 108.8231 121.9042 129.2727 112.3914 122.1734 125.4352 108.9425 107.5228 107.9472 110.971 111.9095 109.4013 109.8261 109.5924 104.5202 112.3291 112.7496 107.4973 110.513 111.4015 110.5146 107.9487 108.4056 107.9477 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 13 13 13 35 35 35 36 36 36 13 13 18 18 10 10 10 18 18 18 10 10 13 13 15 15 17 17 12 12 17 17 12 12 15 15 16 16 26 26 12 12 26 26 12 12 10 10 18 18 11 11 5 5 8 8 9 9 10 10 1 1 1 20 20 20 24 24 24 1 1 1 19 19 19 24 24 24 7 7 21 21 7 7 7 17 17 17 1 1 1 1 1 1 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 13 13 13 14 14 14 19 19 19 20 20 20 10 10 10 10 13 13 13 13 13 13 18 18 18 18 12 12 12 12 15 15 15 15 17 17 17 17 12 12 12 12 16 16 16 16 10 10 12 12 11 11 18 18 11 11 11 11 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 17 17 17 17 21 21 21 21 21 21 5 22 23 19 20 24 14 28 29 14 30 31 8 11 8 11 1 22 23 1 22 23 9 27 9 27 7 8 7 8 2 11 2 11 16 25 16 25 6 8 6 8 17 21 17 21 5 11 6 7 10 15 5 27 9 15 9 15 2 6 2 6 3 28 29 3 28 29 3 28 29 4 30 31 4 30 31 4 30 31 6 25 6 25 32 33 34 32 33 34 178.7623 60.294 -64.8126 -179.9951 58.9494 -62.2019 -179.5819 -59.2398 58.6927 -77.6186 46.2308 161.1825 -0.0352 -179.9903 179.9599 0.0049 89.991 -149.7617 -31.6221 -90.0033 30.244 148.3837 -0.0038 -179.9105 179.9914 0.0847 179.9927 -0.0149 -0.0022 179.9903 179.9511 0.027 -0.055 -179.9791 0.0015 179.9998 -179.9933 0.0051 0.0021 -179.9896 179.9843 -0.0074 -0.0013 179.9949 -179.9845 0.0116 -179.937 0.0066 -0.0038 179.9866 0.0023 -179.9598 0.001 179.904 -0.0046 179.961 -179.9573 0.0083 0.0088 179.9362 -179.9506 -0.0231 59.4596 -58.7338 178.7463 178.798 60.6046 -61.9154 -58.7327 -176.9261 60.554 178.6723 56.4348 -65.2119 59.7779 -62.4596 175.8937 -61.2877 176.4747 54.828 -0.0002 -179.9984 -179.996 0.0058 -59.9966 -179.9987 59.9994 119.9987 -0.0035 -120.0054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 63321 LenC2= 10313 LenP2D= 32810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 7.74D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00145 0.00206 0.00289 0.00458 0.00676 0.01020 0.01362 0.01620 0.01721 0.01738 0.01789 0.01861 0.01919 0.01986 0.02138 0.02286 0.02355 0.02463 0.03003 0.03220 0.04237 0.04505 0.04904 0.05201 0.05435 0.05832 0.06066 0.06180 0.07247 0.07477 0.07653 0.07959 0.08347 0.11113 0.11808 0.11980 0.13348 0.13761 0.14509 0.15052 0.15904 0.15997 0.16003 0.16028 0.16051 0.16235 0.16671 0.18329 0.20025 0.21062 0.21332 0.22352 0.23535 0.24008 0.24306 0.24532 0.24980 0.24990 0.25004 0.25062 0.25887 0.27023 0.30095 0.30804 0.32421 0.33668 0.34000 0.34188 0.34266 0.34289 0.34292 0.34354 0.34393 0.34563 0.34632 0.34810 0.34925 0.35807 0.36226 0.36791 0.39157 0.41450 0.41736 0.42530 0.42879 0.43304 0.44574 0.45893 0.46183 0.46833 0.48590 0.48882 0.49710 0.51883 0.52557 0.52898 0.53125 0.53531 0.59633 0.63627 0.98796 RFO step: Lambda=-2.10546380D-08. 1 2 0.00107223 0.00000070 0.00000034 0.00000003 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 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 2.75636 2.80434 2.37874 2.78214 1.86876 2.78415 1.86905 2.64135 2.77285 2.66811 2.65673 2.78372 2.67107 2.62002 2.67923 1.92379 2.59790 2.53084 2.66563 2.52784 2.70093 2.73479 2.08233 2.08362 2.89004 2.91468 2.09240 2.60977 2.83019 2.04959 2.05644 2.09916 2.10161 2.09727 2.08048 2.09076 2.08135 2.09076 2.00692 1.91750 1.91454 2.20870 1.85374 2.21996 2.17391 1.90654 2.20268 1.92509 2.14581 2.21215 1.92910 1.82718 2.19430 1.84294 2.24591 1.92574 2.24360 2.11384 1.84532 2.20759 2.23026 1.96815 1.84718 1.93041 1.87945 1.90543 1.93216 1.90791 1.83325 1.92206 1.97783 1.90777 1.91377 2.08250 2.30470 1.89599 1.86447 2.13320 2.28551 1.88336 2.10884 2.29099 1.97507 2.12164 2.18647 1.86158 1.94213 1.92589 1.90766 1.90995 1.91569 1.95848 1.95186 1.84028 1.92167 1.89603 1.89192 1.94949 1.91911 1.95083 1.87995 1.88117 1.88045 -1.64275 2.58998 0.49646 -1.67995 2.47556 0.41626 -2.98987 -0.91068 1.22032 -1.46746 0.70203 2.75466 0.02052 -3.11348 3.12192 -0.01209 1.49021 -2.76165 -0.66293 -1.60293 0.42840 2.52712 0.01332 -3.12840 3.11438 -0.02734 -3.13150 0.00421 -0.00103 3.13468 3.13815 -0.00076 0.00957 -3.12934 -0.00053 -3.13971 3.12971 -0.00946 0.00220 -3.13340 3.12705 -0.00855 -0.00256 3.13699 -3.12662 0.01293 -3.13991 -0.00768 -0.00015 3.13428 0.00013 -3.13693 -0.00826 3.13346 0.00776 -3.13797 -3.12594 0.01151 -0.00779 3.13064 3.13876 -0.00598 1.22299 -0.87848 -2.97683 -3.02208 1.15962 -0.93872 -0.88196 -2.98344 1.20140 -3.11955 0.97748 -1.09184 1.08214 -1.10401 3.10985 -1.05465 3.04238 0.97306 0.00184 3.14067 -3.13747 0.00136 -1.05032 -3.13648 1.05904 2.08869 0.00252 -2.08514 -0.00003 0.00004 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00002 0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 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 -0.00001 0.00002 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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00002 -0.00003 2.75630 2.80447 2.37876 2.78229 1.86877 2.78427 1.86906 2.64140 2.77297 2.66807 2.65678 2.78359 2.67109 2.62001 2.67924 1.92379 2.59793 2.53081 2.66560 2.52786 2.70090 2.73483 2.08235 2.08360 2.89004 2.91462 2.09237 2.60976 2.83019 2.04959 2.05644 2.09915 2.10157 2.09725 2.08048 2.09076 2.08135 2.09077 2.00692 1.91745 1.91449 2.20856 1.85372 2.22012 2.17391 1.90653 2.20269 1.92510 2.14583 2.21211 1.92911 1.82719 2.19433 1.84294 2.24589 1.92575 2.24361 2.11382 1.84531 2.20758 2.23028 1.96813 1.84722 1.93041 1.87938 1.90541 1.93221 1.90789 1.83312 1.92199 1.97791 1.90779 1.91387 2.08253 2.30463 1.89602 1.86447 2.13319 2.28552 1.88336 2.10885 2.29098 1.97508 2.12167 2.18644 1.86151 1.94210 1.92585 1.90771 1.90999 1.91575 1.95846 1.95184 1.84028 1.92164 1.89608 1.89196 1.94949 1.91912 1.95083 1.87994 1.88117 1.88045 -1.64350 2.58930 0.49568 -1.67948 2.47603 0.41671 -2.98966 -0.91047 1.22056 -1.46804 0.70137 2.75404 0.02059 -3.11343 3.12192 -0.01210 1.48922 -2.76264 -0.66390 -1.60382 0.42750 2.52624 0.01336 -3.12850 3.11433 -0.02752 -3.13148 0.00413 -0.00098 3.13463 3.13809 -0.00071 0.00948 -3.12932 -0.00042 -3.13980 3.12985 -0.00953 0.00201 -3.13350 3.12661 -0.00889 -0.00230 3.13719 -3.12610 0.01339 -3.13994 -0.00769 -0.00010 3.13421 0.00015 -3.13694 -0.00830 3.13357 0.00776 -3.13795 -3.12596 0.01152 -0.00766 3.13066 3.13887 -0.00600 1.22276 -0.87867 -2.97714 -3.02245 1.15932 -0.93915 -0.88213 -2.98355 1.20116 -3.12029 0.97681 -1.09257 1.08146 -1.10462 3.10919 -1.05549 3.04162 0.97224 0.00162 3.14069 -3.13763 0.00144 -1.05027 -3.13643 1.05908 2.08867 0.00250 -2.08517 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.004241 0.001072 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.816063e-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 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 13 13 14 14 14 16 16 17 18 19 19 20 20 21 21 21 13 14 15 19 35 20 36 10 13 18 12 15 17 12 16 26 10 12 11 18 11 15 22 23 19 20 24 17 21 25 27 28 29 30 31 32 33 34 1.4586 1.484 1.2588 1.4722 0.9889 1.4733 0.9891 1.3977 1.4673 1.4119 1.4059 1.4731 1.4135 1.3865 1.4178 1.018 1.3748 1.3393 1.4106 1.3377 1.4293 1.4472 1.1019 1.1026 1.5293 1.5424 1.1073 1.381 1.4977 1.0846 1.0882 1.1108 1.1121 1.1098 1.1009 1.1064 1.1014 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 19 20 10 10 13 12 12 15 12 12 16 10 11 5 5 8 9 9 10 6 6 7 1 1 1 5 5 22 1 1 1 19 19 20 2 2 6 7 7 17 6 6 16 5 5 9 3 3 3 14 14 28 4 4 4 14 14 30 16 16 16 32 32 33 1 3 4 5 5 5 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 14 35 36 13 18 18 15 17 17 16 26 26 12 18 8 11 11 10 15 15 7 8 8 5 22 23 22 23 23 19 20 24 20 24 24 6 11 11 17 21 21 16 25 25 9 27 27 14 28 29 28 29 29 14 30 31 30 31 31 32 33 34 33 34 34 114.9882 109.8644 109.695 126.5493 106.2114 127.1944 124.5557 109.2366 126.2042 110.2995 122.9459 126.7468 110.5292 104.69 125.7243 105.5929 128.6811 110.3369 128.5487 121.1139 105.729 126.4855 127.7845 112.7666 105.8356 110.6041 107.6846 109.1731 110.7044 109.3151 105.0375 110.1257 113.3214 109.307 109.651 119.3183 132.0494 108.632 106.8263 122.2233 130.9503 107.9084 120.8275 131.264 113.1634 121.5612 125.2754 106.6606 111.2759 110.3456 109.3008 109.4323 109.7607 112.2126 111.8334 105.4401 110.1035 108.6347 108.399 111.6977 109.9571 111.7746 107.7129 107.7831 107.7418 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 13 13 13 35 35 35 36 36 36 13 13 18 18 10 10 10 18 18 18 10 10 13 13 15 15 17 17 12 12 17 17 12 12 15 15 16 16 26 26 12 12 26 26 12 12 10 10 18 18 11 11 5 5 8 8 9 9 10 10 1 1 1 20 20 20 24 24 24 1 1 1 19 19 19 24 24 24 7 7 21 21 7 7 7 17 17 1 1 1 1 1 1 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 13 13 13 14 14 14 19 19 19 20 20 20 10 10 10 10 13 13 13 13 13 13 18 18 18 18 12 12 12 12 15 15 15 15 17 17 17 17 12 12 12 12 16 16 16 16 10 10 12 12 11 11 18 18 11 11 11 11 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 17 17 17 17 21 21 21 21 21 5 22 23 19 20 24 14 28 29 14 30 31 8 11 8 11 1 22 23 1 22 23 9 27 9 27 7 8 7 8 2 11 2 11 16 25 16 25 6 8 6 8 17 21 17 21 5 11 6 7 10 15 5 27 9 15 9 15 2 6 2 6 3 28 29 3 28 29 3 28 29 4 30 31 4 30 31 4 30 31 6 25 6 25 32 33 34 32 33 -94.1226 148.3949 28.4449 -96.2542 141.8392 23.8499 -171.307 -52.1779 69.9194 -84.0795 40.2231 157.8306 1.1757 -178.3895 178.8726 -0.6927 85.3825 -158.231 -37.9832 -91.8409 24.5457 144.7934 0.7633 -179.2439 178.4406 -1.5666 -179.4216 0.241 -0.0588 179.6038 179.8025 -0.0435 0.548 -179.2979 -0.0305 -179.8919 179.3192 -0.5423 0.126 -179.5308 179.1668 -0.49 -0.1468 179.7362 -179.1423 0.7407 -179.9037 -0.44 -0.0084 179.5807 0.0072 -179.7331 -0.4733 179.5342 0.4448 -179.7924 -179.1032 0.6597 -0.4464 179.3727 179.838 -0.3429 70.0724 -50.3334 -170.5596 -173.1527 66.4416 -53.7847 -50.5327 -170.9385 68.8353 -178.7373 56.0055 -62.558 62.0021 -63.255 178.1814 -60.427 174.3158 55.7523 0.1055 179.9472 -179.7635 0.0782 -60.1788 -179.7072 60.6786 119.673 0.1445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.1594999999998 AuxInfo=1/0/N:21,17,19,20,18,13,16,14,11,10,15,12,9,7,8,5,6,3,4,2,1/E:(3,4)(18,19)/CRV:2.3,5.3,7.3,9.3,10.3,11.3,12.3,13.2,15.2,20.1/rA:36OO1OONNNN2N2C3C3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;;;s5s8;s9s10;s6s7s8;s1s5;s1;s2s6s11;s7;s6s16;s5s9;s3s14;s4s14;s16;s13;s13;s14;s17;s7;s18;s19;s19;s20;s20;s21;s21;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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4.870108 2.226109 0.000000 3.638901 4.291353 4.467878 4.709942 2.467296 2.451383 2.447693 0.000000 4.463786 3.173816 6.703129 6.850397 2.295363 3.750690 5.491192 3.668913 0.000000 3.321142 3.719204 4.897953 5.221141 1.397742 2.661970 3.579507 1.374751 2.331081 0.000000 4.424436 2.473679 6.299799 6.241332 2.251772 2.372027 4.098745 2.527607 1.410593 1.429268 0.000000 4.899807 3.663449 5.661726 5.359535 3.575680 1.405882 1.386453 1.339262 4.117953 2.230445 2.741196 0.000000 1.458603 6.150450 3.138889 4.865814 1.467332 5.172744 5.489855 3.074987 3.705943 2.559197 3.685372 4.386283 0.000000 1.483995 7.119540 2.407790 2.503540 3.307814 5.651383 5.269696 3.438599 5.338437 3.672331 4.928937 4.581487 2.481636 0.000000 5.668715 1.258776 7.328940 6.855914 3.633254 1.473081 3.652519 3.040841 2.574574 2.504961 1.447187 2.548690 5.006181 5.928604 0.000000 7.096669 4.253519 7.558812 6.712097 5.852923 2.259564 1.417789 3.603783 5.982443 4.473903 4.580149 2.301366 6.675827 6.556215 3.687567 0.000000 7.020325 2.924678 7.951770 7.088343 5.438388 1.413470 2.247429 3.596147 5.073008 4.048431 3.739532 2.298658 6.508325 6.743010 2.574409 1.381029 0.000000 3.390586 4.408478 5.695532 6.315349 1.411905 4.471668 5.802950 3.583495 1.337677 2.247015 2.176270 4.427924 2.579022 4.485790 3.593836 6.563365 5.873541 0.000000 2.458145 8.530003 1.472246 3.057816 4.491544 6.928139 6.230050 4.579198 6.676624 4.958414 6.296538 5.728443 3.322327 1.529341 7.308429 7.596271 7.955137 5.702367 0.000000 2.401850 7.275012 3.811355 1.473310 4.121419 5.956604 5.680421 4.166042 5.725811 4.333154 5.339831 5.060237 3.648994 1.542380 6.195619 6.807671 6.945960 5.047813 2.566220 0.000000 8.382091 5.535336 8.552732 7.545055 7.298867 3.735753 2.552959 4.961624 7.474654 5.936441 6.075339 3.723845 8.028422 7.682520 5.122500 1.497671 2.619435 8.055111 8.592863 7.873002 0.000000 2.054004 6.754802 3.603036 5.743354 2.085579 6.040970 6.508047 4.080951 3.983786 3.390114 4.295648 5.363437 1.101923 3.325026 5.695287 7.659698 7.410114 2.696519 3.906821 4.442601 9.034600 0.000000 2.115462 6.433340 2.505645 4.956211 2.105112 5.133351 5.080492 2.830453 4.355808 2.754511 4.058873 4.148187 1.102603 2.559567 5.227694 6.356640 6.374344 3.385567 3.095965 3.975872 7.622718 1.813580 0.000000 2.135182 6.471973 2.564868 2.766448 3.077076 4.776484 4.206734 2.501949 5.065472 3.058738 4.396896 3.597585 2.543728 1.107251 5.244280 5.530930 5.803162 4.395130 2.164403 2.180269 6.642404 3.572432 2.318840 0.000000 7.879640 2.709381 8.979006 7.983267 6.166902 2.178412 3.317075 4.563854 5.424107 4.816473 4.222844 3.319465 7.347693 7.691610 2.851026 2.249301 1.084597 6.399041 8.957479 7.813839 3.094099 8.194381 7.293156 6.795644 0.000000 5.886302 5.561561 5.703430 5.330857 5.228550 3.203294 1.018026 2.768208 6.192016 4.078594 4.844857 2.119870 5.589091 5.072369 4.582806 2.184846 3.233841 6.323681 5.824784 5.553381 2.861280 6.628653 5.038034 3.986458 4.283051 0.000000 3.583752 5.330026 5.982387 6.823992 2.187715 5.556642 6.858623 4.571038 2.157531 3.282540 3.236615 5.492697 2.878822 4.897759 4.621546 7.649022 6.955003 1.088220 5.980769 5.448401 9.139243 2.585491 3.808978 5.017383 7.452017 7.333997 0.000000 2.624016 9.196484 2.142028 3.517446 4.943994 7.774613 7.249000 5.457344 7.075162 5.631820 6.892649 6.652935 3.679264 2.166988 8.007435 8.593406 8.866482 5.992456 1.110825 2.864233 9.631474 4.010023 3.682091 3.078014 9.835506 6.894763 6.081774 0.000000 3.416429 9.008287 2.131400 2.675312 5.335094 7.234761 6.246195 4.983516 7.455451 5.585283 6.926590 5.973738 4.298312 2.169655 7.790206 7.594781 8.114042 6.588915 1.112125 2.765969 8.435417 4.975341 3.979880 2.555910 9.139419 5.708370 6.954744 1.818268 0.000000 2.607840 8.014062 4.202083 2.149092 4.636171 6.898513 6.765835 5.120458 6.181911 5.095381 6.021187 6.074559 4.033300 2.188012 6.982312 7.876200 7.940753 5.388458 2.852805 1.109830 8.962893 4.605298 4.517073 3.099836 8.767868 6.657454 5.583333 2.704337 3.147613 0.000000 2.637987 6.363682 4.565280 2.060675 3.740260 5.229741 5.263479 3.780708 4.984145 3.789150 4.585024 4.532679 3.674050 2.162450 5.359283 6.251024 6.226984 4.499075 3.498205 1.100943 7.387124 4.515267 4.144422 2.467469 7.015115 5.322187 4.995084 3.847078 3.764218 1.793074 0.000000 8.439086 6.197718 8.538577 7.106126 7.647611 4.324157 2.891201 5.270911 7.977631 6.328600 6.582864 4.135263 8.269432 7.585367 5.723290 2.166176 3.333594 8.478219 8.440492 7.624985 1.106383 9.323540 7.875335 6.590248 3.847128 2.956221 9.547562 9.471838 8.154704 8.709034 7.188806 0.000000 9.200493 5.512367 9.558266 8.408494 7.958997 4.115726 3.450872 5.744255 7.843117 6.567692 6.485487 4.436743 8.816088 8.582532 5.349340 2.140594 2.778743 8.570965 9.572515 8.700525 1.101406 9.795903 8.481109 7.564862 2.845695 3.907743 9.658671 10.588730 9.446929 9.769014 8.122497 1.782885 0.000000 8.740352 6.203539 8.582716 8.042775 7.660928 4.327242 2.895620 5.280436 7.994361 6.339442 6.594604 4.140834 8.289565 8.018182 5.730477 2.167130 3.333512 8.496855 8.786553 8.378606 1.106385 9.267881 7.752446 6.936423 3.845524 2.969318 9.570050 9.862276 8.613247 9.483830 7.998803 1.787702 1.783214 0.000000 3.749456 9.543692 0.988905 4.979434 5.317189 7.865855 7.006013 5.420603 7.612538 5.857697 7.254530 6.591550 3.978124 3.279256 8.294223 8.422582 8.873411 6.555569 2.033437 4.570263 9.350397 4.265921 3.347965 3.521272 9.910917 6.489500 6.756115 2.376093 2.470653 4.827528 5.416772 9.312035 10.379665 9.313547 0.000000 4.140712 8.878033 4.308671 0.989058 5.983969 7.269963 6.443379 5.510366 7.670445 6.034845 7.120125 6.226191 5.352646 2.888346 7.795413 7.568669 8.014159 7.028068 2.952643 2.032501 8.336561 6.139186 5.392745 3.328772 8.930924 6.043701 7.447930 3.238275 2.359626 2.321464 2.869230 7.853377 9.235563 8.771207 4.789568 0.000000 0.4107193 0.2029559 0.1566045 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= 228 229 229 229 229 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 63321 LenC2= 10619 LenP2D= 33801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 9.27D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 234 234 234 234 234 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1039.18578856230 -1038.46193185778 0.723856704524 -1039.14391877299 -0.681986915206 -1039.40259444618 -0.258675673197 -1039.55953156896 -0.156937122771 -1039.57583476526 -0.016303196306 -1039.58065775551 -0.004822990249 -1039.58114002355 -0.000482268043 -1039.58119510637 -0.000055082818 -1039.58120107455 -0.000005968177 -1039.58098866461 0.000212409933 -1039.58098795359 0.000000711023 -1039.58098936804 -0.000001414452 -1039.58098958785 -0.000000219805 -1039.58098968021 -0.000000092362 -1039.58098968237 -0.000000002161 -1039.58098968259 -0.000000000221 -1039.58098968263 -0.000000000035 -1039.58098968263 -0.000000000002 -1039.58098968 19 1.036877390298e+03 -5.795117049521e+03 2.036543278866e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.83488104e-01 3.93617379e+00 1.89513508e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 8 7 7 7 7 7 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 -0.015324149 -0.006685861 0.022417604 -0.054620067 -0.025806187 0.014501843 0.000785723 -0.028774615 -0.001322703 0.022651221 0.012882615 -0.016791861 0.031412109 0.006680854 -0.012101135 -0.000363670 0.029363409 -0.001723896 0.007933483 0.005325740 -0.002250405 0.023340938 0.016488926 -0.007293286 -0.005960907 -0.031905836 0.003183390 0.009852940 0.019179055 -0.002068634 -0.035341020 0.008656595 0.008207321 -0.016414441 -0.009620860 0.004104702 -0.022789845 -0.010676285 -0.004524665 0.009825906 0.008522135 0.005949299 0.054039743 -0.013357625 -0.011827671 -0.021404877 0.015446361 0.004032088 -0.023416526 -0.017523050 0.006731947 0.019084299 -0.022509712 -0.002442398 -0.005110685 0.004874061 0.000376942 0.000266225 0.004276059 -0.005246664 -0.000437579 0.003190195 -0.000116874 0.006958907 -0.004470402 -0.006940351 0.000102762 0.008208782 -0.004237223 0.008706213 -0.002426945 -0.007019919 -0.003027299 -0.003577029 0.000982249 0.010076710 0.002144908 -0.002503818 0.003683397 -0.002533976 -0.000098888 -0.009729401 0.013068330 -0.001098467 0.007272091 0.010398305 -0.009532853 -0.011277687 -0.001147923 0.007645209 -0.001387692 -0.003476654 -0.005076304 0.000023665 0.006782880 0.005262960 -0.002718684 -0.002441311 0.000812787 -0.002503441 0.006101342 -0.005506739 0.006312308 -0.003705914 0.015360057 0.009499332 0.009049632 0.010156354 0.054620067 0.014076209 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1039.62775704676 -1039.62779179645 -0.000034749689 -1039.62779132053 0.000000475912 -1039.62779214679 -0.000000826260 -1039.62779217625 -0.000000029460 -1039.62779220371 -0.000000027454 -1039.62779220433 -0.000000000622 -1039.62779220454 -0.000000000209 -1039.62779220461 -0.000000000076 -1039.62779220 9 1.035073147535e+03 -5.823336225065e+03 2.052106757899e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390602. IVT= 194302 IEndB= 194302 NGot= 939524096 MDV= 521132135 LenX= 521132135 LenY= 521074094 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.774324 -18.773423 -18.769488 -18.732610 -14.072956 -14.072062 -14.058307 -14.010478 -13.991867 -10.025278 -10.006136 -9.989182 -9.977440 -9.974541 -9.957135 -9.956812 -9.952346 -9.949436 -9.948422 -9.927674 -9.927162 -0.986129 -0.960095 -0.942163 -0.937176 -0.934317 -0.927403 -0.872867 -0.848140 -0.815713 -0.733539 -0.713503 -0.700853 -0.669398 -0.640020 -0.625220 -0.618137 -0.591990 -0.577425 -0.543170 -0.516280 -0.509161 -0.502004 -0.486251 -0.482900 -0.467408 -0.447540 -0.442587 -0.437048 -0.434447 -0.417823 -0.413500 -0.406359 -0.403468 -0.397356 -0.391939 -0.380679 -0.373690 -0.368007 -0.360392 -0.350618 -0.348818 -0.341787 -0.303586 -0.297445 -0.285576 -0.282089 -0.275710 -0.260423 -0.247675 -0.239125 -0.234218 -0.220610 -0.218096 -0.210630 -0.206541 -0.177556 -0.051406 -0.039948 -0.010916 -0.003211 0.008290 0.031776 0.039277 0.056195 0.067194 0.087498 0.095180 0.098209 0.106635 0.109973 0.112082 0.117432 0.121370 0.122136 0.126010 0.130339 0.133543 0.137405 0.145517 0.147114 0.155724 0.162072 0.165610 0.175073 0.176612 0.180507 0.193821 0.202596 0.208475 0.215913 0.217142 0.222889 0.227132 0.241480 0.245411 0.265973 0.269145 0.276204 0.284511 0.289791 0.298333 0.301616 0.305757 0.312553 0.317640 0.320534 0.326227 0.330260 0.334967 0.340304 0.346418 0.350984 0.357347 0.363536 0.374642 0.379260 0.388278 0.397804 0.402632 0.407209 0.409498 0.420124 0.427300 0.454057 0.464105 0.468236 0.486537 0.506881 0.507024 0.517292 0.522555 0.541783 0.555887 0.567753 0.581690 0.592022 0.607230 0.628149 0.638464 0.647746 0.649866 0.658866 0.672326 0.698044 0.717485 0.725562 0.734846 0.753209 0.761408 0.764988 0.778979 0.796575 0.802196 0.820098 0.822631 0.832099 0.845229 0.852426 0.861292 0.882714 0.889967 0.906005 0.917441 0.921939 0.937930 0.941815 0.964794 0.975107 0.990663 0.994018 1.004842 1.034340 1.036979 1.055733 1.060564 1.076271 1.105424 1.117478 1.149482 1.161993 1.166117 1.173568 1.213028 1.219687 1.229859 1.249260 1.254151 1.289358 1.342239 1.372439 1.444261 1.475700 1.534148 1.549419 1.597387 1.641090 1.736868 1.746706 22.329824 22.391332 22.433900 22.443414 22.509066 22.510946 22.577189 22.585617 22.602830 22.637455 22.655054 22.713350 31.426618 31.484546 31.509560 31.543450 31.574531 41.450699 41.470112 41.534047 41.576335 29.119152 29.117713 29.119355 29.117335 22.044082 22.044464 22.043725 22.045993 22.046932 15.956277 15.956524 15.959536 15.953701 15.957159 15.959230 15.954975 15.957670 15.958955 15.954916 15.952037 15.956070 1.841198 2.149331 2.244507 2.510412 2.554866 2.410028 1.944050 2.197371 2.081344 1.680003 1.729937 1.838111 1.644686 1.802997 1.670969 1.731493 1.677840 1.652240 1.685573 1.679251 1.659228 1.600568 1.560899 1.547150 1.413250 1.368929 1.410922 1.603923 1.638135 1.352411 1.347608 1.224063 1.479520 1.348887 1.282043 1.560602 1.343712 1.295410 1.526647 2.373376 1.565760 1.581366 1.467890 2.020398 1.999934 1.927010 1.910606 1.930199 1.961169 2.096336 2.216741 1.615938 2.150091 2.199352 2.256521 1.797969 1.968129 1.962045 1.790030 2.027885 1.649160 1.408022 1.401063 2.050105 1.251076 1.590015 1.658818 2.168990 1.706555 1.368301 1.848540 1.678101 1.907595 1.477587 1.414471 1.614143 1.404136 1.495678 1.626302 1.988816 0.995156 1.778347 1.938049 1.732810 1.800529 1.626222 1.569819 1.719585 1.609571 1.546860 1.477162 1.795080 1.542666 1.648354 1.538710 1.723796 1.637760 1.667437 1.408315 1.974681 1.417485 1.946230 1.944526 1.639971 1.605462 2.004798 2.107754 2.014639 1.480276 1.571287 2.779748 2.056091 2.031319 1.673576 1.848242 2.355074 1.927196 1.974195 1.973604 1.723752 2.142270 2.202278 2.390915 2.431712 1.929876 2.440130 2.199719 1.870967 1.906237 2.568940 2.898456 3.002183 2.373729 2.498106 2.915404 2.915314 2.298577 2.278643 2.190437 2.431517 2.452465 2.155211 2.227815 2.226995 2.450533 2.515847 2.419856 2.452614 2.574913 2.582423 2.643953 2.645259 2.900844 2.812928 2.777115 2.860267 2.770507 2.962708 2.732888 2.832349 2.803824 2.829048 2.743221 2.876146 2.782038 2.765605 2.910496 2.806855 2.726216 2.746522 2.686666 2.625923 2.548715 2.877244 2.729336 2.766154 2.664777 2.825788 2.710938 3.004526 2.765065 2.839982 2.907833 2.855100 3.096189 2.847546 3.167643 3.014562 3.436749 3.207896 3.971459 3.942077 4.016259 4.284249 4.638426 4.585223 5.185839 5.217215 57.403995 57.404546 57.407815 57.405467 57.394604 57.394847 57.395662 57.397558 57.399415 57.386028 57.391539 57.391214 80.072222 80.075703 80.073190 80.069715 80.068432 105.854166 105.851962 105.844456 105.842551 1.035073147535D+03 PT13691.600S 2017-07-16T04:46:34.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O N N N N N 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 -0.213364 -0.214372 -0.420914 -0.422053 -0.152476 -0.232170 -0.410819 0.016661 0.012505 0.130387 -0.221235 0.143768 -0.283603 0.063353 0.180379 0.399317 -0.326428 -0.261845 -0.394474 -0.427607 -0.810942 0.207866 0.226873 0.222991 0.305186 0.334061 0.266021 0.203022 0.190055 0.218378 0.242930 0.240807 0.261035 0.240912 0.347788 0.338006 0.00000 -14.07206 -14.05831 -14.01048 -13.99187 -10.02528 -10.00614 -9.98918 -9.97744 -9.97454 -9.95714 -9.95681 -9.95235 -9.94944 -9.94842 -9.92767 -9.92716 -0.98613 -0.96009 -0.94216 -0.93718 -0.93432 -0.92740 -0.87287 -0.84814 -0.81571 -0.73354 -0.71350 -0.70085 -0.66940 -0.64002 -0.62522 -0.61814 -0.59199 -0.57743 -0.54317 -0.51628 -0.50916 -0.50200 -0.48625 -0.48290 -0.46741 -0.44754 -0.44259 -0.43705 -0.43445 -0.41782 -0.41350 -0.40636 -0.40347 -0.39736 -0.39194 -0.38068 -0.37369 -0.36801 -0.36039 -0.35062 -0.34882 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0.92194 0.93793 0.94182 0.96479 0.97511 0.99066 0.99402 1.00484 1.03434 1.03698 1.05573 1.06056 1.07627 1.10542 1.11748 1.14948 1.16199 1.16612 1.17357 1.21303 1.21969 1.22986 1.24926 1.25415 1.28936 1.34224 1.37244 1.44426 1.47570 1.53415 1.54942 1.59739 1.64109 1.73687 1.74671 22.32982 22.39133 22.43390 22.44341 22.50907 22.51095 22.57719 22.58562 22.60283 22.63746 22.65505 22.71335 31.42662 31.48455 31.50956 31.54345 31.57453 41.45070 41.47011 41.53405 41.57634 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 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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 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 1.13239 0.85938 0.94350 0.91217 1.22767 0.96313 1.22058 0.40947 0.17521 0.41900 1.13253 0.85916 0.97541 0.86186 1.10324 1.19787 1.07270 0.28588 0.40759 0.34373 1.13235 0.85952 0.94326 0.91936 1.14567 1.27399 1.01737 0.40712 0.49257 0.26928 1.13237 0.85949 0.94764 0.90786 1.10367 0.99675 1.33032 0.33684 0.29028 0.53850 1.15923 0.83091 0.83219 0.70830 0.98959 1.02618 1.06982 0.09508 0.18636 0.27258 1.15928 0.83092 0.83908 0.70727 0.98183 1.03482 1.05814 0.12220 0.22858 0.29536 1.15910 0.83117 0.82521 0.74534 0.99942 1.03349 1.09899 0.14009 0.24592 0.35597 1.15959 0.83048 0.87034 0.73305 1.01290 0.95157 1.01084 0.13608 0.06410 0.27022 1.15986 0.83019 0.89453 0.77710 0.95344 0.96653 0.97140 0.00521 0.19992 0.27647 1.17428 0.81404 0.76499 0.29012 0.85988 0.85911 0.87078 -0.00057 0.04078 0.16496 1.17420 0.81402 0.74777 0.44085 0.90395 0.86045 0.87286 0.03491 0.11199 0.19444 1.17429 0.81435 0.77549 0.19517 0.88027 0.84650 0.84130 0.10022 0.03866 0.15976 1.17442 0.81419 0.75382 0.64899 0.77086 0.90387 0.89805 0.10351 0.11784 0.13785 1.17445 0.81394 0.74892 0.54189 0.94825 0.70184 0.90045 0.11965 -0.02253 0.06092 1.17451 0.81390 0.78797 0.21519 0.91393 0.79415 0.78821 0.07355 0.10555 0.12220 1.17437 0.81421 0.75943 0.29800 0.78739 0.91291 0.86465 -0.12157 0.00424 0.11209 1.17428 0.81424 0.75278 0.49184 0.88611 0.84110 0.89526 0.17920 0.09171 0.18127 1.17440 0.81418 0.77836 0.42930 0.90470 0.85761 0.80980 0.13046 0.15763 0.17523 1.17442 0.81422 0.74473 0.60925 0.92578 0.89653 0.76165 0.16336 0.17063 0.06676 1.17442 0.81417 0.74390 0.63522 0.97919 0.69562 0.90690 0.26979 0.04653 0.13481 1.17415 0.81437 0.72151 0.72614 0.92324 0.89197 0.93070 0.21777 0.17846 0.21727 0.51525 0.26671 0.50687 0.22381 0.50813 0.21513 0.50471 0.19053 0.48586 0.17692 0.51177 0.22378 0.51165 0.28724 0.51305 0.30280 0.51256 0.28701 0.51463 0.23599 0.50606 0.25137 0.50689 0.23735 0.50621 0.25267 0.48901 0.16103 0.49205 0.17119 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O N N N N N 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 -0.262499 -0.239961 -0.460500 -0.443726 -0.170228 -0.257498 -0.434694 -0.039175 -0.034659 0.161609 -0.155451 0.173977 -0.323391 0.012219 0.210836 0.394296 -0.307794 -0.231671 -0.327327 -0.400540 -0.795588 0.218039 0.269321 0.276747 0.304751 0.337228 0.264446 0.201109 0.184151 0.200431 0.249386 0.242570 0.255755 0.241110 0.349960 0.336762 0.00000 1.85720596e+00 2.49117598e+00 -2.48769430e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7205 6.3319 -6.3231 10.1172 -94.7013 -118.4945 -129.1069 -17.1561 8.5729 1.3131 19.3996 -4.3936 -15.0060 -17.1561 8.5729 1.3131 108.8398 -3.7904 -122.4038 18.0175 110.7329 -104.2129 30.3041 18.0629 -78.6586 -16.8332 -4771.9341 -2325.1664 -1023.6892 134.1640 -16.7428 -74.0751 282.3991 60.2172 346.8983 -1134.8575 -1065.3340 -617.8429 134.0860 115.8095 -38.8402 0 -1039.6277922 8.431E-9 1.504E-5 14.4231167,-3.2665269,-11.1565898,-12.7551617,6.3737189,0.9762285 C01 [X(C12H15N5O4)] 1.857206 2.491176 -2.4876943 @ -0.000004500 -0.000052870 0.000008795 0.000015565 0.000001055 -0.000002295 -0.000012039 -0.000011019 -0.000021584 -0.000004465 0.000017652 -0.000002966 -0.000019318 -0.000049731 0.000024224 0.000007490 -0.000015436 0.000008598 0.000004808 -0.000007389 -0.000001281 0.000000515 0.000004635 -0.000006818 -0.000007599 0.000002581 0.000004328 -0.000017213 0.000012152 0.000010765 0.000022865 -0.000004892 0.000000331 -0.000001395 -0.000006326 -0.000007293 0.000061616 0.000042121 -0.000020713 -0.000017148 0.000064161 -0.000005802 -0.000025804 -0.000001699 -0.000009558 -0.000006964 -0.000012767 -0.000008666 -0.000003139 0.000010460 0.000009687 0.000014834 0.000021769 -0.000012695 0.000012978 0.000020916 0.000021432 -0.000002723 -0.000022162 -0.000001294 -0.000004967 -0.000007761 -0.000006988 0.000003134 -0.000003312 0.000009972 -0.000003643 0.000004414 0.000004436 0.000005866 -0.000005692 0.000000785 -0.000000040 -0.000005746 -0.000000363 -0.000001666 0.000007219 0.000008245 0.000001876 -0.000001765 -0.000000133 -0.000002273 0.000006171 0.000000650 -0.000003769 -0.000002468 -0.000003261 -0.000002831 0.000003873 0.000000945 -0.000001035 0.000006316 0.000002380 -0.000003516 -0.000005482 -0.000002454 -0.000002521 -0.000006038 -0.000001578 -0.000003332 -0.000006011 -0.000003371 0.000002939 -0.000000336 0.000001775 -0.000002584 0.000003408 0.000001763 278.1594999999998 AuxInfo=1/0/N:21,17,19,20,18,13,16,14,11,10,15,12,9,7,8,5,6,3,4,2,1/E:(3,4)(18,19)/CRV:2.3,5.3,7.3,9.3,10.3,11.3,12.3,13.2,15.2,20.1/rA:36OO1OONNNN2N2C3C3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;;;s5s8;s9s10;s6s7s8;s1s5;s1;s2s6s11;s7;s6s16;s5s9;s3s14;s4s14;s16;s13;s13;s14;s17;s7;s18;s19;s19;s20;s20;s21;s21;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000131723 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H15N5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1594999999998 0 1 AuxInfo=1/0/N:21,17,19,20,18,13,16,14,11,10,15,12,9,7,8,5,6,3,4,2,1/E:(3,4)(18,19)/CRV:2.3,5.3,7.3,9.3,10.3,11.3,12.3,13.2,15.2,20.1/rA:36OO1OONNNN2N2C3C3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;;;s5s8;s9s10;s6s7s8;s1s5;s1;s2s6s11;s7;s6s16;s5s9;s3s14;s4s14;s16;s13;s13;s14;s17;s7;s18;s19;s19;s20;s20;s21;s21;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21548.inp" -scrdir="/scratch/" chk=000131723-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000131723 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 16 14 14 14 14 14 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 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000040 0.089354 0.028848 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.323686e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1696.5285588789 240 564 240 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.1594999999998 AuxInfo=1/0/N:21,17,19,20,18,13,16,14,11,10,15,12,9,7,8,5,6,3,4,2,1/E:(3,4)(18,19)/CRV:2.3,5.3,7.3,9.3,10.3,11.3,12.3,13.2,15.2,20.1/rA:36OO1OONNNN2N2C3C3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;;;s5s8;s9s10;s6s7s8;s1s5;s1;s2s6s11;s7;s6s16;s5s9;s3s14;s4s14;s16;s13;s13;s14;s17;s7;s18;s19;s19;s20;s20;s21;s21;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.802312 0.000000 2.927276 8.578462 0.000000 3.741022 7.917706 4.326474 0.000000 2.436605 4.725445 4.413270 5.296659 0.000000 5.749774 2.360174 6.916080 6.340604 4.040258 0.000000 5.883590 4.571808 6.148828 5.630607 4.870108 2.226108 0.000000 3.638901 4.291352 4.467878 4.709942 2.467296 2.451383 2.447693 0.000000 4.463785 3.173816 6.703129 6.850397 2.295363 3.750690 5.491192 3.668912 0.000000 3.321142 3.719203 4.897953 5.221141 1.397742 2.661970 3.579507 1.374750 2.331081 0.000000 4.424436 2.473679 6.299799 6.241332 2.251773 2.372026 4.098744 2.527607 1.410593 1.429268 0.000000 4.899807 3.663448 5.661727 5.359535 3.575680 1.405881 1.386453 1.339262 4.117953 2.230445 2.741195 0.000000 1.458603 6.150450 3.138889 4.865814 1.467331 5.172744 5.489855 3.074987 3.705942 2.559197 3.685373 4.386284 0.000000 1.483995 7.119539 2.407790 2.503541 3.307814 5.651382 5.269695 3.438598 5.338436 3.672330 4.928936 4.581487 2.481636 0.000000 5.668714 1.258775 7.328940 6.855914 3.633254 1.473081 3.652518 3.040841 2.574574 2.504961 1.447187 2.548690 5.006181 5.928603 0.000000 7.096669 4.253519 7.558812 6.712097 5.852923 2.259564 1.417789 3.603784 5.982443 4.473903 4.580149 2.301366 6.675827 6.556215 3.687566 0.000000 7.020325 2.924678 7.951770 7.088343 5.438389 1.413471 2.247429 3.596148 5.073008 4.048432 3.739532 2.298658 6.508326 6.743010 2.574409 1.381029 0.000000 3.390585 4.408478 5.695532 6.315349 1.411905 4.471667 5.802950 3.583494 1.337676 2.247015 2.176271 4.427924 2.579022 4.485790 3.593836 6.563365 5.873541 0.000000 2.458146 8.530003 1.472246 3.057815 4.491544 6.928139 6.230050 4.579198 6.676624 4.958414 6.296538 5.728443 3.322328 1.529341 7.308429 7.596271 7.955137 5.702367 0.000000 2.401851 7.275012 3.811355 1.473310 4.121419 5.956604 5.680422 4.166042 5.725811 4.333154 5.339831 5.060238 3.648995 1.542380 6.195619 6.807671 6.945960 5.047813 2.566219 0.000000 8.382091 5.535336 8.552732 7.545055 7.298867 3.735753 2.552959 4.961624 7.474654 5.936442 6.075338 3.723845 8.028422 7.682520 5.122500 1.497671 2.619435 8.055111 8.592863 7.873002 0.000000 2.054003 6.754802 3.603036 5.743354 2.085579 6.040970 6.508047 4.080951 3.983786 3.390114 4.295648 5.363437 1.101922 3.325026 5.695287 7.659699 7.410114 2.696519 3.906822 4.442601 9.034600 0.000000 2.115461 6.433339 2.505645 4.956212 2.105111 5.133350 5.080492 2.830453 4.355807 2.754511 4.058873 4.148187 1.102603 2.559568 5.227694 6.356640 6.374344 3.385567 3.095965 3.975873 7.622717 1.813580 0.000000 2.135182 6.471972 2.564868 2.766449 3.077076 4.776483 4.206734 2.501949 5.065471 3.058738 4.396895 3.597585 2.543728 1.107251 5.244280 5.530930 5.803161 4.395130 2.164403 2.180269 6.642404 3.572432 2.318840 0.000000 7.879640 2.709380 8.979006 7.983267 6.166902 2.178412 3.317074 4.563854 5.424107 4.816473 4.222844 3.319464 7.347693 7.691610 2.851025 2.249301 1.084597 6.399040 8.957478 7.813838 3.094100 8.194380 7.293155 6.795644 0.000000 5.886302 5.561561 5.703430 5.330856 5.228551 3.203295 1.018027 2.768209 6.192016 4.078595 4.844857 2.119871 5.589092 5.072369 4.582806 2.184846 3.233841 6.323681 5.824784 5.553381 2.861281 6.628653 5.038034 3.986457 4.283052 0.000000 3.583752 5.330025 5.982387 6.823992 2.187715 5.556641 6.858622 4.571038 2.157531 3.282539 3.236615 5.492697 2.878821 4.897758 4.621546 7.649022 6.955003 1.088220 5.980769 5.448401 9.139243 2.585491 3.808978 5.017383 7.452017 7.333997 0.000000 2.624016 9.196483 2.142028 3.517446 4.943993 7.774613 7.249001 5.457343 7.075161 5.631820 6.892648 6.652936 3.679264 2.166988 8.007435 8.593406 8.866482 5.992455 1.110825 2.864233 9.631474 4.010023 3.682091 3.078014 9.835506 6.894763 6.081773 0.000000 3.416429 9.008286 2.131400 2.675311 5.335094 7.234761 6.246196 4.983516 7.455451 5.585283 6.926590 5.973738 4.298313 2.169656 7.790206 7.594781 8.114043 6.588915 1.112125 2.765969 8.435416 4.975341 3.979881 2.555911 9.139419 5.708370 6.954744 1.818269 0.000000 2.607840 8.014062 4.202083 2.149093 4.636170 6.898513 6.765836 5.120458 6.181911 5.095381 6.021187 6.074559 4.033300 2.188012 6.982312 7.876200 7.940753 5.388457 2.852805 1.109830 8.962893 4.605298 4.517073 3.099837 8.767868 6.657454 5.583332 2.704337 3.147613 0.000000 2.637988 6.363681 4.565280 2.060676 3.740259 5.229741 5.263479 3.780708 4.984144 3.789150 4.585024 4.532679 3.674050 2.162450 5.359283 6.251024 6.226984 4.499075 3.498205 1.100943 7.387124 4.515267 4.144422 2.467469 7.015114 5.322187 4.995083 3.847078 3.764218 1.793075 0.000000 8.439086 6.197718 8.538577 7.106126 7.647611 4.324157 2.891200 5.270911 7.977631 6.328600 6.582863 4.135263 8.269432 7.585367 5.723290 2.166176 3.333594 8.478219 8.440492 7.624984 1.106383 9.323539 7.875335 6.590248 3.847128 2.956221 9.547562 9.471838 8.154703 8.709035 7.188806 0.000000 9.200493 5.512366 9.558267 8.408493 7.958997 4.115726 3.450872 5.744256 7.843117 6.567692 6.485487 4.436743 8.816088 8.582531 5.349339 2.140594 2.778742 8.570965 9.572515 8.700524 1.101406 9.795903 8.481109 7.564862 2.845696 3.907744 9.658670 10.588730 9.446928 9.769014 8.122496 1.782884 0.000000 8.740351 6.203538 8.582716 8.042774 7.660929 4.327242 2.895620 5.280437 7.994361 6.339442 6.594603 4.140833 8.289565 8.018181 5.730477 2.167129 3.333511 8.496854 8.786553 8.378606 1.106384 9.267881 7.752445 6.936423 3.845525 2.969317 9.570050 9.862276 8.613247 9.483830 7.998802 1.787701 1.783214 0.000000 3.749455 9.543691 0.988904 4.979434 5.317188 7.865854 7.006013 5.420602 7.612537 5.857696 7.254530 6.591550 3.978123 3.279256 8.294222 8.422581 8.873411 6.555568 2.033437 4.570263 9.350397 4.265921 3.347965 3.521271 9.910917 6.489500 6.756115 2.376093 2.470653 4.827527 5.416772 9.312034 10.379664 9.313546 0.000000 4.140712 8.878033 4.308670 0.989059 5.983969 7.269963 6.443380 5.510367 7.670444 6.034845 7.120125 6.226192 5.352646 2.888346 7.795413 7.568670 8.014159 7.028068 2.952642 2.032501 8.336561 6.139186 5.392745 3.328772 8.930924 6.043701 7.447930 3.238275 2.359626 2.321465 2.869231 7.853377 9.235563 8.771207 4.789568 0.000000 C12H15N5O4 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 0 278.1594999999998 AuxInfo=1/0/N:21,17,19,20,18,13,16,14,11,10,15,12,9,7,8,5,6,3,4,2,1/E:(3,4)(18,19)/CRV:2.3,5.3,7.3,9.3,10.3,11.3,12.3,13.2,15.2,20.1/rA:36OO1OONNNN2N2C3C3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;;;s5s8;s9s10;s6s7s8;s1s5;s1;s2s6s11;s7;s6s16;s5s9;s3s14;s4s14;s16;s13;s13;s14;s17;s7;s18;s19;s19;s20;s20;s21;s21;s21;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4107193 0.2029559 0.1566045 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 63321 LenC2= 10619 LenP2D= 33801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 9.27D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 234 234 234 234 234 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1039.26263193836 -1038.50253020506 0.760101733299 -1039.18349441510 -0.680964210040 -1039.47420174929 -0.290707334195 -1039.61307805254 -0.138876303248 -1039.62079921722 -0.007721164676 -1039.62707485064 -0.006275633419 -1039.62764008831 -0.000565237669 -1039.62771413453 -0.000074046225 -1039.62772506944 -0.000010934910 -1039.62778511246 -0.000060043023 -1039.62778211021 0.000003002259 -1039.62778598322 -0.000003873013 -1039.62778593792 0.000000045301 -1039.62778601951 -0.000000081595 -1039.62778602963 -0.000000010113 -1039.62778603037 -0.000000000749 -1039.62778603047 -0.000000000095 -1039.62778603047 0.000000000000 -1039.62778603 19 1.035073210703e+03 -5.823336504874e+03 2.052106949261e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390998. IVT= 194698 IEndB= 194698 NGot= 939524096 MDV= 521131739 LenX= 521131739 LenY= 521073698 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425207062. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 4.53D+02 1.06D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 2.77D+02 3.59D+00. 108 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 1.24D+00 6.79D-02. 108 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 8.06D-04 2.31D-03. 87 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 1.97D-07 3.92D-05. 16 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 1.76D-11 5.39D-07. 2 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 2.46D-15 7.57D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 537 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.913 -22.145 209.317 17.002 11.791 112.668 418.919 -13.661 399.282 60.153 46.949 191.719 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2981.200S 2017-07-16T04:59:11.000+02:00 -18.77433 -18.77343 -18.76948 -18.73261 -14.07296 -14.07206 -14.05830 -14.01047 -13.99186 -10.02527 -10.00613 -9.98918 -9.97744 -9.97454 -9.95713 -9.95681 -9.95234 -9.94943 -9.94842 -9.92767 -9.92716 -0.98613 -0.96010 -0.94216 -0.93718 -0.93431 -0.92740 -0.87286 -0.84814 -0.81571 -0.73354 -0.71350 -0.70085 -0.66940 -0.64002 -0.62522 -0.61814 -0.59199 -0.57742 -0.54317 -0.51628 -0.50916 -0.50200 -0.48625 -0.48290 -0.46741 -0.44754 -0.44259 -0.43705 -0.43445 -0.41782 -0.41350 -0.40636 -0.40347 -0.39735 -0.39194 -0.38068 -0.37369 -0.36801 -0.36039 -0.35062 -0.34882 -0.34178 -0.30358 -0.29745 -0.28557 -0.28209 -0.27571 -0.26042 -0.24767 -0.23913 -0.23422 -0.22061 -0.21810 -0.21063 -0.20654 -0.17755 -0.05141 -0.03995 -0.01092 -0.00320 0.00829 0.03178 0.03928 0.05619 0.06720 0.08749 0.09518 0.09820 0.10664 0.10997 0.11209 0.11743 0.12137 0.12213 0.12600 0.13034 0.13355 0.13741 0.14551 0.14711 0.15574 0.16208 0.16562 0.17506 0.17663 0.18050 0.19384 0.20261 0.20847 0.21593 0.21715 0.22289 0.22715 0.24153 0.24547 0.26599 0.26914 0.27620 0.28450 0.28980 0.29830 0.30163 0.30580 0.31254 0.31767 0.32054 0.32623 0.33027 0.33498 0.34035 0.34641 0.35099 0.35734 0.36348 0.37462 0.37924 0.38830 0.39778 0.40264 0.40720 0.40950 0.42011 0.42726 0.45403 0.46412 0.46822 0.48653 0.50690 0.50698 0.51729 0.52258 0.54182 0.55590 0.56775 0.58170 0.59203 0.60724 0.62814 0.63848 0.64775 0.64986 0.65886 0.67237 0.69807 0.71750 0.72557 0.73488 0.75319 0.76140 0.76497 0.77898 0.79661 0.80220 0.82011 0.82263 0.83210 0.84523 0.85243 0.86130 0.88272 0.88995 0.90602 0.91747 0.92198 0.93793 0.94183 0.96480 0.97512 0.99066 0.99402 1.00486 1.03434 1.03698 1.05574 1.06058 1.07629 1.10542 1.11750 1.14949 1.16200 1.16612 1.17358 1.21303 1.21971 1.22985 1.24928 1.25414 1.28940 1.34225 1.37247 1.44429 1.47574 1.53413 1.54944 1.59739 1.64109 1.73688 1.74670 22.32983 22.39134 22.43391 22.44342 22.50907 22.51095 22.57720 22.58562 22.60283 22.63746 22.65505 22.71336 31.42662 31.48455 31.50956 31.54346 31.57453 41.45070 41.47011 41.53404 41.57633 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O N N N N N 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 -0.262437 -0.239975 -0.460477 -0.443705 -0.170159 -0.257432 -0.434735 -0.039179 -0.034712 0.161198 -0.155442 0.174343 -0.323398 0.012024 0.210802 0.394238 -0.307875 -0.231611 -0.327315 -0.400498 -0.795517 0.218056 0.269347 0.276805 0.304839 0.337231 0.264445 0.201088 0.184157 0.200418 0.249382 0.242548 0.255737 0.241094 0.349956 0.336757 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N N N N N C C C C C C C C C C C C -0.262437 -0.239975 -0.110522 -0.106948 -0.170159 -0.257432 -0.097504 -0.039179 -0.034712 0.161198 -0.155442 0.174343 0.164006 0.288829 0.210802 0.394238 -0.003036 0.032835 0.057930 0.049302 -0.056138 0.00000 -1.84306864e+00 -3.27568465e+00 -1.31037527e+00 2.26912827e+02 -2.21453364e+01 2.09317395e+02 1.70021590e+01 1.17912618e+01 1.12667845e+02 -7.4022 -5.3265 0.0002 0.0005 0.0006 1.6483 13.1305 24.7663 37.8558 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.0130 24.6814 37.8303 60.0508 78.3611 85.5340 107.3966 128.6071 146.1183 158.6322 171.6406 195.7724 206.9576 217.0209 224.5563 234.8452 250.2164 314.6976 329.6579 342.3584 356.8280 375.3658 390.8659 400.1643 416.9655 485.9518 525.5697 528.4670 564.7943 570.8827 608.3300 635.5018 665.6910 683.0825 693.2231 714.2014 754.5122 756.1667 785.0104 788.5041 793.9522 801.4467 874.8683 926.3129 956.2892 972.8362 977.8839 993.8470 997.9392 998.8271 1018.0659 1036.3436 1051.6707 1053.8944 1078.9384 1116.8035 1139.2822 1173.2048 1184.7577 1202.5327 1212.0605 1243.2931 1247.9453 1264.3496 1289.4260 1309.9617 1316.2909 1323.4350 1333.8916 1338.3806 1349.6581 1369.1477 1379.7619 1393.0751 1405.7018 1412.5379 1413.8998 1450.8985 1462.4682 1466.3721 1466.9067 1468.4110 1476.2843 1520.8350 1590.9988 1631.7497 1680.9527 2936.0213 2979.7316 2980.8802 2994.4933 3022.9027 3039.2230 3053.4323 3100.2932 3107.9279 3112.9655 3228.9273 3270.2899 3579.0534 3582.6421 3611.1415 6.1728 6.5606 4.8993 3.9724 3.5272 5.2829 4.5876 1.2109 4.2574 3.9814 3.3877 2.7559 3.6825 4.1693 1.3321 2.2907 1.4561 6.1030 6.0459 5.4074 3.4591 4.8685 5.8349 4.1186 4.9743 3.9379 3.6198 4.9394 1.3182 7.0658 2.8577 4.5371 7.0055 5.1430 8.5234 5.9536 7.6815 6.0640 6.5179 1.4212 2.4894 1.8364 1.9022 5.2782 4.8162 2.1339 4.5542 3.4784 2.1201 2.6321 4.1569 3.1545 1.4539 1.7848 3.1816 2.4254 1.1875 2.7377 2.4127 1.5045 1.2569 1.6700 1.9109 2.2183 3.4398 1.4424 3.7319 1.8534 2.9626 1.2156 1.3603 1.3629 2.8414 1.2698 1.4724 1.3195 6.3603 1.4347 1.0799 1.1439 1.0425 1.9370 1.2481 6.4021 8.6192 6.1488 11.2153 1.0550 1.0389 1.0682 1.1019 1.0892 1.0562 1.0985 1.0983 1.0966 1.1112 1.0983 1.1004 1.0669 1.0668 1.0814 0.0006 0.0024 0.0041 0.0084 0.0128 0.0228 0.0312 0.0118 0.0536 0.0590 0.0588 0.0622 0.0929 0.1157 0.0396 0.0744 0.0537 0.3561 0.3871 0.3734 0.2595 0.4042 0.5252 0.3886 0.5095 0.5479 0.5891 0.8128 0.2477 1.3568 0.6231 1.0796 1.8291 1.4139 2.4133 1.7892 2.5765 2.0429 2.3665 0.5206 0.9246 0.6950 0.8578 2.6684 2.5950 1.1899 2.5659 2.0243 1.2440 1.5471 2.5385 1.9961 0.9474 1.1679 2.1822 1.7823 0.9081 2.2202 1.9953 1.2818 1.0880 1.5209 1.7534 2.0894 3.3696 1.4583 3.8096 1.9126 3.1058 1.2829 1.4599 1.5052 3.1871 1.4519 1.7142 1.5512 7.4915 1.7795 1.3609 1.4491 1.3217 2.4608 1.6027 8.7244 12.8545 9.6461 18.6713 5.3582 5.4349 5.5922 5.8215 5.8641 5.7481 6.0343 6.2200 6.2408 6.3442 6.7468 6.9341 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