Gaussian 09 GINC-KIMIK2033 CBGUSER 000198383 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 282.14489999999984 0 1 AuxInfo=1/0/N:13,14,15,16,17,18,10,11,12,19,20,21,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:10.3,11.3,12.3,16.1,17.1,18.1/rA:36OOOO1O1O1NNNCCCCCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s2;s3;s7s10;s8s11;s9s12;s1s10;s2s11;s3s12;s4s7s8;s5s7s9;s6s8s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11086.inp" -scrdir="/scratch/" chk=000198383.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000198383 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 16 16 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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 R39 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 10 16 11 17 12 18 19 20 21 13 19 20 14 19 21 15 20 21 13 16 22 14 17 23 15 18 24 25 26 27 28 29 30 31 32 33 34 35 36 1.4605 1.4623 1.4605 1.4623 1.4605 1.4622 1.2101 1.2101 1.2101 1.4963 1.4265 1.429 1.4963 1.429 1.4265 1.4963 1.4265 1.429 1.5179 1.5037 1.0981 1.5179 1.5037 1.0981 1.5179 1.5037 1.0981 1.1171 1.1207 1.1171 1.1206 1.1171 1.1206 1.0873 1.0886 1.0873 1.0886 1.0873 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 19 14 14 19 15 15 20 1 1 13 13 16 2 2 14 14 17 3 3 15 15 18 7 7 7 10 10 25 8 8 8 11 11 27 9 9 9 12 12 29 1 1 10 10 31 2 2 11 11 33 3 3 12 12 35 4 4 7 5 5 7 6 6 8 7 7 7 8 8 8 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 18 18 18 18 18 19 19 19 20 20 20 21 21 21 19 20 20 19 21 21 20 21 21 13 22 16 22 22 14 23 17 23 23 15 24 18 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 31 32 31 32 32 33 34 33 34 34 35 36 35 36 36 7 8 8 7 9 9 8 9 9 117.7526 117.2363 124.8578 117.2371 117.7516 124.8574 117.7487 117.2371 124.8585 115.5266 113.8061 119.5155 115.8532 119.9666 115.5308 113.8067 119.5188 115.8477 119.9679 115.5394 113.8057 119.5283 115.8353 119.9709 110.9702 108.5293 108.4617 109.842 110.7642 108.1951 110.9696 108.5293 108.4598 109.8396 110.7695 108.1947 110.9611 108.5306 108.4564 109.8358 110.7848 108.1937 114.3199 114.4132 121.3453 120.3967 114.4365 114.32 114.413 121.3456 120.396 114.4369 114.3199 114.4124 121.346 120.3949 114.4376 122.8172 122.0012 115.1423 122.002 122.8168 115.1415 122.8175 122.0006 115.1424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 20 20 20 13 13 20 20 13 13 19 19 19 19 19 21 21 21 14 14 21 21 14 14 19 19 20 20 20 21 21 21 15 15 21 21 15 15 20 20 1 1 1 16 16 16 22 22 22 13 13 22 22 2 2 2 17 17 17 23 23 23 14 14 23 23 3 3 3 18 18 18 24 24 24 15 15 24 24 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 19 19 19 19 20 20 20 20 14 14 14 14 14 14 19 19 19 19 21 21 21 21 15 15 15 15 15 15 20 20 20 20 21 21 21 21 13 13 13 13 13 13 13 13 13 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 15 15 15 15 15 15 15 15 15 18 18 18 18 10 25 26 10 25 26 4 8 4 8 5 9 5 9 11 27 28 11 27 28 4 7 4 7 6 9 6 9 12 29 30 12 29 30 5 7 5 7 6 8 6 8 7 25 26 7 25 26 7 25 26 31 32 31 32 8 27 28 8 27 28 8 27 28 33 34 33 34 9 29 30 9 29 30 9 29 30 35 36 35 36 -104.6259 134.5879 17.2596 71.0963 -49.6898 -167.0181 -6.7997 175.441 177.8362 0.0768 6.7754 -175.4541 -177.8387 -0.0683 71.0542 -49.7285 -167.0553 -104.657 134.5602 17.2334 6.7516 -175.4689 -177.8744 -0.0949 -6.7925 175.454 177.8552 0.1017 -104.6734 134.553 17.2285 71.0134 -49.7603 -167.0848 -6.8479 175.4018 177.8265 0.0762 6.7872 -175.4391 -177.8655 -0.0918 96.4413 -143.5513 -24.0898 163.8801 -76.1124 43.349 -40.3158 79.6916 -160.8469 -2.4573 154.3055 -157.2589 -0.4961 96.3008 -143.6937 -24.231 163.742 -76.2524 43.2103 -40.4558 79.5497 -160.9876 -2.4607 154.3019 -157.2587 -0.4961 95.9738 -144.0269 -24.5582 163.4207 -76.5801 42.8886 -40.7765 79.2227 -161.3086 -2.4668 154.2959 -157.2619 -0.4991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 216 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= 10726 LenP2D= 34168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.61D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00409 0.00430 0.00481 0.00528 0.00585 0.00967 0.01004 0.01036 0.01300 0.01326 0.01330 0.01342 0.02162 0.02163 0.02300 0.02998 0.03073 0.03078 0.04016 0.04197 0.04201 0.04284 0.04595 0.04675 0.04834 0.05036 0.05375 0.05458 0.05533 0.09264 0.09275 0.09373 0.12481 0.12595 0.12708 0.12733 0.14020 0.14056 0.15211 0.15746 0.15753 0.15833 0.15999 0.15999 0.16000 0.16002 0.16022 0.19303 0.19432 0.19456 0.21858 0.22102 0.22295 0.23683 0.24963 0.24972 0.24997 0.25001 0.25014 0.25046 0.25087 0.26572 0.27896 0.28883 0.28890 0.30045 0.30569 0.30588 0.31357 0.31503 0.31509 0.31855 0.31862 0.31962 0.32071 0.32616 0.32700 0.32721 0.32791 0.32919 0.33695 0.33891 0.33908 0.34323 0.34969 0.34970 0.35031 0.35127 0.35127 0.35268 0.36577 0.36586 0.38469 0.38479 0.41127 0.41269 0.41334 0.41531 0.84127 0.99914 0.99926 RFO step: Lambda=-2.73218826D-08. 1 2 0.00074141 0.00000036 0.00000025 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 R39 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 2.85691 2.85066 2.85674 2.85071 2.85701 2.85056 2.37632 2.37643 2.37636 2.81269 2.67144 2.66904 2.81254 2.66915 2.67136 2.81263 2.67145 2.66910 2.86877 2.82905 2.07095 2.86887 2.82915 2.07107 2.86910 2.82882 2.07102 2.08691 2.08177 2.08685 2.08189 2.08689 2.08172 2.07500 2.07179 2.07489 2.07183 2.07489 2.07182 2.06446 2.04058 2.17809 2.04094 2.06393 2.17826 2.06406 2.04098 2.17810 2.02475 1.98184 2.09045 2.02622 2.07244 2.02411 1.98157 2.09127 2.02596 2.07255 2.02429 1.98174 2.09157 2.02587 2.07217 1.95899 1.88732 1.85833 1.91059 1.92500 1.92275 1.95796 1.88812 1.85805 1.91065 1.92605 1.92213 1.95781 1.88805 1.85783 1.91096 1.92559 1.92272 1.99929 2.00903 2.08390 2.08186 2.02207 1.99926 2.00886 2.08406 2.08185 2.02209 1.99948 2.00902 2.08451 2.08169 2.02163 2.14768 2.12531 2.01003 2.12540 2.14741 2.01022 2.14771 2.12535 2.00997 -1.88469 2.28919 0.22327 1.26795 -0.84135 -2.90728 -0.04961 3.11094 3.07998 -0.04265 0.04851 -3.11132 -3.08124 0.04212 1.26797 -0.84130 -2.90676 -1.88363 2.29028 0.22483 0.05299 -3.10729 -3.07786 0.04504 -0.05454 3.10586 3.07619 -0.04660 -1.88758 2.28609 0.22009 1.26390 -0.84561 -2.91162 -0.05168 3.10841 3.07918 -0.04392 0.05391 -3.10623 -3.07708 0.04597 1.41853 -2.76882 -0.65051 2.62279 -1.56456 0.55375 -0.97650 1.11933 -3.04555 -0.02678 2.64104 -2.69869 -0.03087 1.40238 -2.78459 -0.66634 2.60666 -1.58031 0.53794 -0.99108 1.10513 -3.05981 -0.02580 2.64243 -2.69920 -0.03098 1.41400 -2.77294 -0.65405 2.61839 -1.56855 0.55034 -0.97985 1.11639 -3.04790 -0.02571 2.64200 -2.69868 -0.03097 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 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-0.00021 -0.00038 -0.00068 -0.00039 -0.00057 0.00005 0.00016 0.00024 0.00036 0.00027 -0.00034 0.00008 -0.00054 0.00005 0.00016 0.00004 0.00018 0.00029 0.00018 0.00003 -0.00008 -0.00011 -0.00022 0.00019 0.00014 0.00033 0.00028 0.00014 0.00037 0.00022 -0.00021 0.00002 -0.00013 -0.00039 0.00023 -0.00002 0.00061 -0.00016 -0.00012 -0.00054 -0.00049 0.00122 0.00094 0.00104 0.00136 0.00108 0.00118 0.00114 0.00086 0.00096 -0.00019 -0.00044 0.00008 -0.00016 0.00016 0.00010 0.00016 0.00024 0.00018 0.00024 0.00010 0.00004 0.00011 -0.00009 -0.00024 0.00010 -0.00004 -0.00021 -0.00038 -0.00029 -0.00009 -0.00026 -0.00017 -0.00012 -0.00029 -0.00021 -0.00010 -0.00022 0.00000 -0.00012 2.85687 2.85067 2.85668 2.85071 2.85695 2.85054 2.37638 2.37649 2.37643 2.81265 2.67139 2.66907 2.81255 2.66918 2.67130 2.81263 2.67140 2.66913 2.86878 2.82897 2.07098 2.86890 2.82909 2.07108 2.86912 2.82877 2.07105 2.08688 2.08178 2.08684 2.08188 2.08686 2.08171 2.07500 2.07179 2.07489 2.07183 2.07489 2.07182 2.06450 2.04056 2.17807 2.04097 2.06394 2.17823 2.06407 2.04098 2.17808 2.02498 1.98183 2.09048 2.02606 2.07247 2.02423 1.98162 2.09129 2.02582 2.07261 2.02445 1.98172 2.09171 2.02567 2.07222 1.95891 1.88722 1.85848 1.91045 1.92505 1.92288 1.95795 1.88812 1.85805 1.91057 1.92604 1.92222 1.95774 1.88802 1.85790 1.91083 1.92565 1.92283 1.99937 2.00916 2.08393 2.08184 2.02197 1.99932 2.00893 2.08409 2.08184 2.02201 1.99952 2.00910 2.08454 2.08171 2.02154 2.14767 2.12528 2.01007 2.12535 2.14742 2.01025 2.14771 2.12531 2.01001 -1.88520 2.28898 0.22288 1.26726 -0.84174 -2.90784 -0.04956 3.11110 3.08023 -0.04230 0.04878 -3.11166 -3.08116 0.04158 1.26802 -0.84115 -2.90672 -1.88345 2.29057 0.22500 0.05303 -3.10737 -3.07797 0.04482 -0.05435 3.10600 3.07652 -0.04631 -1.88744 2.28646 0.22031 1.26369 -0.84559 -2.91174 -0.05207 3.10864 3.07916 -0.04331 0.05374 -3.10634 -3.07761 0.04548 1.41975 -2.76788 -0.64947 2.62415 -1.56348 0.55493 -0.97536 1.12019 -3.04458 -0.02698 2.64060 -2.69860 -0.03103 1.40254 -2.78449 -0.66618 2.60690 -1.58013 0.53818 -0.99098 1.10517 -3.05970 -0.02589 2.64219 -2.69910 -0.03102 1.41380 -2.77332 -0.65434 2.61831 -1.56881 0.55017 -0.97997 1.11610 -3.04811 -0.02581 2.64178 -2.69869 -0.03109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.004267 0.000741 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.952366e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 10 16 11 17 12 18 19 20 21 13 19 20 14 19 21 15 20 21 13 16 22 14 17 23 15 18 24 25 26 27 28 29 30 31 32 33 34 35 36 1.5118 1.5085 1.5117 1.5085 1.5119 1.5085 1.2575 1.2576 1.2575 1.4884 1.4137 1.4124 1.4883 1.4125 1.4136 1.4884 1.4137 1.4124 1.5181 1.4971 1.0959 1.5181 1.4971 1.096 1.5183 1.4969 1.0959 1.1043 1.1016 1.1043 1.1017 1.1043 1.1016 1.098 1.0963 1.098 1.0964 1.098 1.0964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 19 14 14 19 15 15 20 1 1 13 13 16 2 2 14 14 17 3 3 15 15 18 7 7 7 10 10 25 8 8 8 11 11 27 9 9 9 12 12 29 1 1 10 10 31 2 2 11 11 33 3 3 12 12 35 4 4 7 5 5 7 6 6 8 7 7 7 8 8 8 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 18 18 18 18 18 19 19 19 20 20 20 21 21 21 19 20 20 19 21 21 20 21 21 13 22 16 22 22 14 23 17 23 23 15 24 18 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 31 32 31 32 32 33 34 33 34 34 35 36 35 36 36 7 8 8 7 9 9 8 9 9 118.2848 116.9164 124.7955 116.9372 118.2547 124.8053 118.2618 116.9395 124.7961 116.0098 113.5508 119.7741 116.0941 118.7418 115.9732 113.5355 119.8209 116.079 118.7484 115.9835 113.5452 119.8382 116.0737 118.7267 112.2418 108.1356 106.4744 109.4687 110.2943 110.1654 112.1826 108.1812 106.4582 109.4724 110.3545 110.1299 112.1741 108.1773 106.446 109.4902 110.3279 110.1639 114.551 115.1092 119.3989 119.2815 115.8559 114.5494 115.0992 119.4076 119.2813 115.8573 114.5618 115.1085 119.4335 119.2722 115.8308 123.0532 121.7713 115.1663 121.7767 123.0376 115.1769 123.0546 121.7737 115.1627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 20 20 20 13 13 20 20 13 13 19 19 19 19 19 21 21 21 14 14 21 21 14 14 19 19 20 20 20 21 21 21 15 15 21 21 15 15 20 20 1 1 1 16 16 16 22 22 22 13 13 22 22 2 2 2 17 17 17 23 23 23 14 14 23 23 3 3 3 18 18 18 24 24 24 15 15 24 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 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31.7273 -55.9494 64.1331 -174.4969 -1.5346 151.3203 -154.6235 -1.7685 80.3504 -159.5454 -38.1787 149.3505 -90.5453 30.8214 -56.7848 63.3193 -175.314 -1.4782 151.3999 -154.653 -1.7749 81.0164 -158.8778 -37.4742 150.0228 -89.8715 31.5321 -56.1411 63.9646 -174.6318 -1.4731 151.3755 -154.6232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.14489999999984 AuxInfo=1/0/N:13,14,15,16,17,18,10,11,12,19,20,21,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:10.3,11.3,12.3,16.1,17.1,18.1/rA:36OOOO1O1O1NNNCCCCCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s2;s3;s7s10;s8s11;s9s12;s1s10;s2s11;s3s12;s4s7s8;s5s7s9;s6s8s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.397852 0.000000 6.390609 6.388412 0.000000 3.740039 4.490769 6.788357 0.000000 4.492859 6.795402 3.737683 4.626062 0.000000 6.797420 3.739518 4.487808 4.626079 4.626043 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2.333820 4.080318 2.349228 2.385725 0.000000 5.150253 4.834810 3.268382 4.080423 2.349118 2.333839 2.385822 2.385620 0.000000 1.511813 6.559826 5.528420 3.769119 3.131695 6.299431 2.496099 4.627335 4.389211 0.000000 5.529002 1.511722 6.560005 3.133581 6.293770 3.769042 4.386543 2.495212 4.623651 5.960227 0.000000 6.582393 5.502186 1.511863 6.294592 3.771115 3.129998 4.626134 4.384505 2.495224 5.964120 5.951615 0.000000 2.569642 6.271067 5.759575 2.817142 2.761124 5.568742 1.488413 3.754726 3.743740 1.518088 5.433310 5.814263 0.000000 5.762408 2.569097 6.275062 2.761581 5.568525 2.816567 3.743724 1.488333 3.754245 5.813664 1.518142 5.428078 4.963557 0.000000 6.289372 5.742120 2.569461 5.568677 2.816409 2.761708 3.754517 3.743680 1.488378 5.434306 5.809653 1.518261 4.963023 4.962965 0.000000 1.508506 7.486626 6.854825 4.514327 4.557511 7.682551 3.830903 5.838982 5.867247 1.497071 6.821135 7.401363 2.608249 6.858592 6.928598 0.000000 6.853084 1.508532 7.467005 4.564506 7.669569 4.503500 5.862093 3.826843 5.826215 7.394409 1.497120 6.794874 6.927167 2.608956 6.842441 8.203694 0.000000 7.501383 6.824054 1.508454 7.675476 4.514459 4.557355 5.835564 5.861817 3.829624 6.819478 7.385767 1.496947 6.856358 6.921722 2.609137 8.202672 8.173927 0.000000 3.739358 4.118337 5.520027 1.257495 3.642840 3.652224 1.413665 1.412453 2.823451 3.474636 3.131050 5.071210 2.491567 2.472815 4.311693 4.579253 4.614842 6.452054 0.000000 4.131793 5.507657 3.736863 3.652179 1.257555 3.642727 1.412395 2.823254 1.413672 3.131764 5.070586 3.474911 2.472559 4.311443 2.491245 4.615380 6.446770 4.577780 2.504413 0.000000 5.531187 3.726391 4.124226 3.642753 3.652142 1.257514 2.823524 1.413624 1.412426 5.075119 3.472894 3.128839 4.311830 2.491073 2.472861 6.457777 4.569111 4.612820 2.504541 2.504453 0.000000 2.193298 6.751590 4.717075 4.525571 2.646022 6.211461 2.814207 4.898410 4.148630 1.095898 6.364234 5.342889 2.229149 6.194952 4.944298 2.240550 7.759958 6.021231 3.969614 2.936996 5.050922 0.000000 4.722593 2.193081 6.766924 2.648842 6.213891 4.532347 4.152421 2.818734 4.903529 5.345368 1.095961 6.368388 4.948984 2.229071 6.200474 6.028569 2.240719 7.766513 2.940886 5.054458 3.975518 5.862344 0.000000 6.782077 4.691848 2.193305 6.207125 4.529122 2.642740 4.898966 4.143693 2.814106 6.373326 5.329861 1.095938 6.198097 4.936773 2.229096 7.775429 5.994560 2.240300 5.047793 3.971468 2.933610 5.864076 5.859178 0.000000 3.473217 7.187222 6.035346 3.658756 2.551999 5.996563 2.111451 4.409825 4.003452 2.154460 6.342862 6.066685 1.104346 5.687767 5.042157 3.109735 7.838457 6.995339 3.260534 2.652216 4.771529 2.601324 5.945091 6.599179 0.000000 2.692406 6.287354 6.701859 2.293633 3.811672 5.985735 2.087804 3.892571 4.467734 2.162929 5.250615 6.667963 1.101624 4.850152 5.806209 2.731438 6.723982 7.804122 2.491006 3.353313 4.751911 3.120189 4.651762 6.933580 1.808850 0.000000 6.034798 3.475116 7.193748 2.551817 6.000029 3.657852 4.005386 2.111946 4.411495 6.066091 2.154529 6.339591 5.044086 1.104312 5.689346 6.995930 3.117335 7.835504 2.653281 4.773975 3.260930 6.597177 2.596216 5.934252 5.705833 4.726571 0.000000 6.706882 2.697765 6.288384 3.811639 5.985728 2.292321 4.467620 2.087568 3.891985 6.668355 2.163784 5.243865 5.806403 1.101686 4.849415 7.807147 2.729503 6.714741 3.353333 4.751599 2.490182 6.931910 3.121207 4.639069 6.439941 5.800791 1.808481 0.000000 7.206212 6.023705 3.473926 5.999584 3.656185 2.554647 4.410288 4.006637 2.111949 6.343437 6.066371 2.154875 5.686630 5.046368 1.104332 7.839393 6.985826 3.112678 4.773903 3.259785 2.654892 5.939973 6.604940 2.600495 5.701613 6.439852 5.709321 4.729416 0.000000 6.298399 6.683027 2.693758 5.985534 2.291223 3.812353 3.891419 4.467667 2.087384 5.247271 6.663243 2.163488 4.847981 5.806412 1.101601 6.717624 7.790773 2.732515 4.751463 2.489600 3.353611 4.644263 6.935732 3.120570 4.724222 5.799504 6.443202 5.801201 1.808804 0.000000 2.204033 7.876904 7.765356 4.438520 5.169130 8.133323 4.168326 6.113597 6.410769 2.249623 7.029936 8.180334 2.813366 7.022743 7.574270 1.098040 8.414087 9.069025 4.752748 5.145884 6.891458 3.173134 6.188180 8.525151 3.226396 2.541298 6.988311 8.026091 8.404144 7.384837 0.000000 2.209334 8.253348 7.104548 5.575188 5.070424 8.471015 4.729384 6.764640 6.570452 2.246935 7.715096 7.842835 3.553850 7.819524 7.488048 1.096343 9.059522 8.479742 5.569147 5.317823 7.270270 2.560447 6.917673 8.275018 3.908086 3.802694 8.023547 8.739294 8.460474 7.186263 1.859479 0.000000 7.764123 2.203994 7.847656 5.178399 8.119043 4.419967 6.405722 4.163032 6.097043 8.173795 2.249719 6.994477 7.573696 2.814558 7.000786 9.070477 1.097986 8.372651 5.146088 6.878920 4.738135 8.509622 3.173369 6.144255 8.404208 7.392663 3.238757 2.536828 6.972401 8.005510 9.263701 9.955923 0.000000 7.104881 2.209254 8.235479 5.080893 8.460228 5.565799 6.568340 4.727405 6.754044 7.838737 2.246993 7.690368 7.490475 3.554661 7.804985 8.484724 1.096363 9.031290 5.320142 7.261735 5.561086 8.261296 2.560644 6.884889 8.463708 7.197427 3.914991 3.800219 8.014648 8.724258 8.655503 9.305742 1.859464 0.000000 7.885867 7.737334 2.204071 8.128732 4.437139 5.171439 6.110650 6.408153 4.168175 7.024413 8.168164 2.249848 7.019501 7.571138 2.815281 8.405851 9.044598 1.097983 6.887786 4.751192 5.145720 6.177632 8.519178 3.173171 6.986977 8.022956 8.404735 7.385599 3.231180 2.543099 9.254765 8.641595 9.226514 9.931896 0.000000 8.270458 7.071934 2.209292 8.462939 5.575789 5.070140 6.761277 6.564327 4.728202 7.714828 7.825021 2.246733 7.817760 7.479868 3.554663 9.061351 8.447075 1.096359 7.263974 5.567959 5.314982 6.911370 8.263694 2.559942 8.023365 8.736376 8.455172 7.182475 3.910985 3.803661 9.957590 9.304111 8.604098 9.269052 1.859190 0.000000 0.2876415 0.2861225 0.1743845 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= 229 229 229 229 229 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 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= 10734 LenP2D= 34167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.26D-03 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= 229 229 229 229 229 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1080.00372460897 -1079.39338454744 0.610340061533 -1080.05177366840 -0.658389120957 -1080.44070280314 -0.388929134739 -1080.43906424477 0.001638558363 -1080.44278126534 -0.003717020565 -1080.44565870596 -0.002877440618 -1080.44569794599 -0.000039240033 -1080.44572095857 -0.000023012581 -1080.44572121963 -0.000000261056 -1080.44572134327 -0.000000123647 -1080.44572139475 -0.000000051479 -1080.44572141429 -0.000000019535 -1080.44572141562 -0.000000001329 -1080.44572141578 -0.000000000163 -1080.44572141579 -0.000000000013 -1080.44572142 16 1.076449653723e+03 -6.050053806853e+03 2.132423992631e+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. -1.38952645e-04 7.14699762e-03 -1.11289116e+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 8 8 8 8 8 8 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 -0.030853341 -0.010533434 0.023240319 0.006532973 0.031987325 0.023227354 0.024405774 -0.021776665 0.023063707 -0.020495614 -0.063593321 -0.000490154 0.065330094 0.014094789 -0.000657414 -0.044854595 0.049503247 -0.000287064 -0.005304795 0.002224994 0.002645753 0.004659099 0.003629239 0.002533408 0.000836287 -0.005732318 0.002601200 0.007631399 0.006692653 -0.011299289 0.001893099 -0.009949916 -0.011344474 -0.009715924 0.003383880 -0.011295316 0.003351121 -0.000260884 -0.012644218 -0.001994582 -0.002875401 -0.012528656 -0.001474463 0.003158911 -0.012548352 0.011993946 0.000868871 -0.000570122 -0.005301465 -0.010822899 -0.000579622 -0.006670920 0.010054582 -0.000504125 0.017691717 0.064290612 -0.002626191 -0.064542726 -0.016871538 -0.002538820 0.046709822 -0.047548260 -0.002856203 0.003538579 -0.001299411 -0.001365668 -0.002936004 -0.002424723 -0.001361282 -0.000557647 0.003736522 -0.001443930 -0.006103601 0.001341469 0.004980764 0.002288358 0.011347312 0.004204758 0.004223555 0.004650552 0.004958693 0.008689061 -0.007625991 0.004116821 0.001950826 -0.005972725 0.004941541 -0.010952764 -0.003747736 0.004291023 0.001339984 -0.003319492 -0.008039660 0.005783774 0.003141690 0.002057366 -0.003599749 0.000521029 -0.008004565 -0.000146741 -0.006570780 0.002057654 0.002248893 0.002853130 -0.008010625 -0.005593429 0.003444685 0.002075389 0.065330094 0.017846698 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1080.46701534677 -1080.46703134109 -0.000015994321 -1080.46703019471 0.000001146378 -1080.46703163156 -0.000001436850 -1080.46703163589 -0.000000004326 -1080.46703165269 -0.000000016804 -1080.46703165396 -0.000000001268 -1080.46703165396 -0.000000000005 -1080.46703165395 0.000000000016 -1080.46703165 9 1.075826506902e+03 -6.050165633517e+03 2.132976314919e+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 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5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 1.13277 0.85892 0.98105 0.96124 1.05474 1.08555 1.15874 0.34169 0.31891 0.38777 1.13277 0.85892 0.98104 0.96123 0.99977 1.14213 1.15716 0.27590 0.38568 0.38702 1.13277 0.85892 0.98104 0.96127 1.15731 0.98411 1.15763 0.37435 0.28695 0.38722 1.13252 0.85916 0.97368 0.86341 1.28414 1.04430 1.05268 0.41843 0.23021 0.38734 1.13252 0.85916 0.97366 0.86345 1.03817 1.29020 1.05277 0.22931 0.41950 0.38740 1.13252 0.85916 0.97366 0.86345 1.17030 1.15814 1.05273 0.32534 0.32344 0.38737 1.15919 0.83100 0.82236 0.72219 0.96429 0.96371 1.16397 0.07487 0.08161 0.43978 1.15919 0.83100 0.82236 0.72220 0.97155 0.95650 1.16393 0.12670 0.02937 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-108.9566 -129.7037 -0.0417 -0.1997 0.0980 7.1391 6.8040 -13.9431 -0.0417 -0.1997 0.0980 -54.0519 87.4099 -38.5105 52.2098 -86.5259 1.4152 -0.6069 -0.0062 0.5806 0.4026 -3263.8433 -3275.3387 -904.0163 1.4802 60.7183 5.4485 69.8300 3.6424 -3.5117 -1090.0947 -783.8554 -785.5004 -70.7640 -60.2798 2.5268 0 -1080.4670317 5.874E-9 1.54E-5 5.3077162,5.0586185,-10.3663347,-0.0310241,-0.1484825,0.0728364 C01 [X(C12H15N3O6)] -0.0128517 0.0098501 -1.5166657 @ 0.000013246 0.000010795 -0.000003682 0.000003428 -0.000018467 -0.000010963 -0.000020749 0.000004748 -0.000001981 -0.000008036 -0.000028652 -0.000015062 0.000024950 0.000002109 -0.000010052 -0.000023500 0.000029200 -0.000000422 0.000009755 -0.000017004 -0.000018855 -0.000011671 0.000014754 -0.000016211 0.000012692 0.000002827 -0.000015565 -0.000022623 -0.000034236 0.000006463 -0.000019114 0.000020760 0.000017431 0.000039953 0.000009209 0.000010067 0.000000941 -0.000000331 -0.000020701 -0.000003973 -0.000000769 -0.000017567 0.000003782 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AuxInfo=1/0/N:13,14,15,16,17,18,10,11,12,19,20,21,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:10.3,11.3,12.3,16.1,17.1,18.1/rA:36OOOO1O1O1NNNCCCCCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s2;s3;s7s10;s8s11;s9s12;s1s10;s2s11;s3s12;s4s7s8;s5s7s9;s6s8s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000198383 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H15N3O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.14489999999984 0 1 AuxInfo=1/0/N:13,14,15,16,17,18,10,11,12,19,20,21,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:10.3,11.3,12.3,16.1,17.1,18.1/rA:36OOOO1O1O1NNNCCCCCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s2;s3;s7s10;s8s11;s9s12;s1s10;s2s11;s3s12;s4s7s8;s5s7s9;s6s8s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19707.inp" -scrdir="/scratch/" chk=000198383-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 000198383 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 16 16 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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| 0.000113 0.000041 0.079602 0.026240 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.575926e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1760.8957645848 240 564 240 78 78 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 0 282.14489999999984 AuxInfo=1/0/N:13,14,15,16,17,18,10,11,12,19,20,21,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:10.3,11.3,12.3,16.1,17.1,18.1/rA:36OOOO1O1O1NNNCCCCCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s2;s3;s7s10;s8s11;s9s12;s1s10;s2s11;s3s12;s4s7s8;s5s7s9;s6s8s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.080762 0.000000 6.094979 6.057183 0.000000 3.716088 4.398344 6.680309 0.000000 4.405998 6.666656 3.718498 4.680990 0.000000 6.693515 3.710961 4.400937 4.680710 4.680686 0.000000 3.272332 5.130575 4.848714 2.349232 2.333880 4.080461 0.000000 4.854944 3.261556 5.138576 2.333821 4.080318 2.349228 2.385725 0.000000 5.150253 4.834810 3.268382 4.080423 2.349118 2.333840 2.385822 2.385619 0.000000 1.511814 6.559826 5.528420 3.769119 3.131695 6.299432 2.496099 4.627335 4.389211 0.000000 5.529002 1.511722 6.560005 3.133581 6.293771 3.769042 4.386544 2.495213 4.623651 5.960227 0.000000 6.582394 5.502186 1.511863 6.294593 3.771115 3.129998 4.626135 4.384505 2.495224 5.964120 5.951615 0.000000 2.569641 6.271067 5.759575 2.817142 2.761125 5.568742 1.488413 3.754726 3.743740 1.518088 5.433311 5.814264 0.000000 5.762408 2.569097 6.275061 2.761581 5.568525 2.816568 3.743724 1.488333 3.754245 5.813663 1.518142 5.428078 4.963557 0.000000 6.289372 5.742121 2.569461 5.568677 2.816410 2.761708 3.754518 3.743680 1.488379 5.434307 5.809654 1.518261 4.963023 4.962965 0.000000 1.508506 7.486626 6.854825 4.514327 4.557511 7.682551 3.830902 5.838981 5.867247 1.497071 6.821135 7.401363 2.608248 6.858591 6.928598 0.000000 6.853085 1.508532 7.467005 4.564506 7.669569 4.503499 5.862094 3.826843 5.826215 7.394410 1.497120 6.794874 6.927168 2.608956 6.842442 8.203693 0.000000 7.501383 6.824055 1.508453 7.675476 4.514459 4.557354 5.835564 5.861817 3.829624 6.819478 7.385768 1.496947 6.856358 6.921722 2.609137 8.202672 8.173927 0.000000 3.739357 4.118337 5.520028 1.257495 3.642841 3.652224 1.413665 1.412454 2.823452 3.474636 3.131051 5.071211 2.491567 2.472815 4.311694 4.579253 4.614842 6.452054 0.000000 4.131793 5.507658 3.736863 3.652178 1.257555 3.642727 1.412395 2.823254 1.413672 3.131764 5.070587 3.474911 2.472558 4.311443 2.491246 4.615379 6.446770 4.577780 2.504413 0.000000 5.531187 3.726392 4.124225 3.642753 3.652143 1.257514 2.823525 1.413624 1.412426 5.075119 3.472895 3.128839 4.311831 2.491074 2.472860 6.457776 4.569112 4.612819 2.504542 2.504453 0.000000 2.193299 6.751590 4.717075 4.525571 2.646021 6.211461 2.814207 4.898409 4.148629 1.095899 6.364234 5.342890 2.229149 6.194951 4.944298 2.240550 7.759958 6.021230 3.969614 2.936995 5.050922 0.000000 4.722594 2.193081 6.766924 2.648843 6.213891 4.532347 4.152422 2.818734 4.903530 5.345368 1.095961 6.368388 4.948985 2.229070 6.200475 6.028569 2.240719 7.766513 2.940886 5.054458 3.975519 5.862345 0.000000 6.782077 4.691848 2.193305 6.207125 4.529122 2.642740 4.898966 4.143693 2.814106 6.373326 5.329862 1.095938 6.198097 4.936773 2.229097 7.775428 5.994560 2.240300 5.047794 3.971468 2.933610 5.864076 5.859178 0.000000 3.473218 7.187223 6.035346 3.658756 2.551999 5.996563 2.111451 4.409825 4.003452 2.154460 6.342862 6.066685 1.104346 5.687767 5.042157 3.109735 7.838457 6.995339 3.260534 2.652216 4.771529 2.601324 5.945092 6.599179 0.000000 2.692406 6.287354 6.701859 2.293633 3.811673 5.985735 2.087804 3.892571 4.467734 2.162929 5.250615 6.667964 1.101624 4.850152 5.806209 2.731438 6.723982 7.804122 2.491005 3.353313 4.751911 3.120189 4.651762 6.933581 1.808851 0.000000 6.034798 3.475116 7.193747 2.551817 6.000029 3.657852 4.005386 2.111946 4.411495 6.066090 2.154529 6.339591 5.044086 1.104312 5.689346 6.995929 3.117335 7.835503 2.653281 4.773974 3.260930 6.597176 2.596216 5.934251 5.705832 4.726571 0.000000 6.706882 2.697765 6.288383 3.811639 5.985728 2.292321 4.467620 2.087568 3.891985 6.668354 2.163784 5.243865 5.806403 1.101687 4.849415 7.807146 2.729503 6.714741 3.353333 4.751599 2.490182 6.931909 3.121207 4.639069 6.439941 5.800791 1.808481 0.000000 7.206213 6.023705 3.473926 5.999584 3.656185 2.554647 4.410289 4.006636 2.111949 6.343437 6.066371 2.154875 5.686631 5.046368 1.104332 7.839393 6.985825 3.112678 4.773903 3.259786 2.654891 5.939973 6.604940 2.600494 5.701613 6.439853 5.709321 4.729416 0.000000 6.298399 6.683027 2.693757 5.985534 2.291222 3.812353 3.891419 4.467666 2.087384 5.247271 6.663244 2.163488 4.847981 5.806412 1.101601 6.717623 7.790773 2.732515 4.751463 2.489600 3.353611 4.644263 6.935732 3.120570 4.724221 5.799504 6.443201 5.801201 1.808804 0.000000 2.204033 7.876904 7.765357 4.438519 5.169131 8.133323 4.168326 6.113597 6.410768 2.249623 7.029936 8.180335 2.813366 7.022742 7.574271 1.098041 8.414087 9.069025 4.752747 5.145884 6.891458 3.173134 6.188181 8.525151 3.226396 2.541298 6.988311 8.026090 8.404144 7.384837 0.000000 2.209334 8.253349 7.104548 5.575188 5.070424 8.471016 4.729384 6.764640 6.570452 2.246936 7.715096 7.842836 3.553850 7.819524 7.488049 1.096343 9.059523 8.479742 5.569146 5.317823 7.270270 2.560448 6.917674 8.275018 3.908086 3.802694 8.023547 8.739294 8.460474 7.186262 1.859480 0.000000 7.764123 2.203993 7.847656 5.178399 8.119044 4.419967 6.405723 4.163033 6.097043 8.173795 2.249718 6.994478 7.573696 2.814558 7.000787 9.070476 1.097985 8.372652 5.146088 6.878920 4.738136 8.509622 3.173368 6.144256 8.404208 7.392663 3.238757 2.536828 6.972401 8.005510 9.263700 9.955923 0.000000 7.104881 2.209254 8.235479 5.080894 8.460228 5.565799 6.568341 4.727406 6.754044 7.838737 2.246993 7.690368 7.490475 3.554661 7.804986 8.484724 1.096363 9.031291 5.320143 7.261735 5.561087 8.261296 2.560644 6.884890 8.463708 7.197427 3.914992 3.800219 8.014649 8.724258 8.655503 9.305743 1.859463 0.000000 7.885867 7.737334 2.204070 8.128732 4.437139 5.171439 6.110650 6.408153 4.168175 7.024413 8.168165 2.249848 7.019501 7.571138 2.815281 8.405851 9.044598 1.097983 6.887786 4.751193 5.145719 6.177632 8.519178 3.173171 6.986977 8.022956 8.404734 7.385598 3.231179 2.543099 9.254766 8.641595 9.226514 9.931897 0.000000 8.270458 7.071934 2.209291 8.462938 5.575788 5.070140 6.761276 6.564326 4.728201 7.714828 7.825021 2.246732 7.817759 7.479868 3.554663 9.061350 8.447074 1.096359 7.263974 5.567959 5.314981 6.911370 8.263694 2.559942 8.023364 8.736375 8.455171 7.182474 3.910984 3.803661 9.957590 9.304111 8.604098 9.269052 1.859189 0.000000 C12H15N3O6 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 0 282.14489999999984 AuxInfo=1/0/N:13,14,15,16,17,18,10,11,12,19,20,21,7,8,9,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)(16,17,18)(19,20,21)/CRV:10.3,11.3,12.3,16.1,17.1,18.1/rA:36OOOO1O1O1NNNCCCCCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s2;s3;s7s10;s8s11;s9s12;s1s10;s2s11;s3s12;s4s7s8;s5s7s9;s6s8s9;s10;s11;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2876415 0.2861225 0.1743845 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= 10734 LenP2D= 34167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.26D-03 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= 229 229 229 229 229 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1080.00761884140 -1079.21315256421 0.794466277187 -1079.95102172029 -0.737869156082 -1080.45844530346 -0.507423583163 -1080.45772626242 0.000719041035 -1080.46396799768 -0.006241735258 -1080.46674302899 -0.002775031315 -1080.46676357263 -0.000020543638 -1080.46698777021 -0.000224197576 -1080.46698562461 0.000002145594 -1080.46698837072 -0.000002746105 -1080.46698838596 -0.000000015244 -1080.46698842421 -0.000000038251 -1080.46698842515 -0.000000000941 -1080.46698842536 -0.000000000208 -1080.46698842539 -0.000000000030 -1080.46698843 16 1.075826853808e+03 -6.050166186717e+03 2.132976579898e+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=425207041. 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= 2.64D+02 6.25D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 1.89D+02 4.60D+00. 108 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 5.75D-01 8.47D-02. 108 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 3.35D-04 1.35D-03. 85 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 6.60D-08 1.90D-05. 10 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 7.38D-12 1.93D-07. 3 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 1.68D-15 4.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 530 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.796 0.022 187.394 -0.018 -0.027 115.698 335.975 -0.030 335.771 -0.334 -0.149 192.444 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3026S Fri Nov 3 16:36:54 2017 -18.77840 -18.77826 -18.77825 -18.77371 -18.77370 -18.77369 -14.08510 -14.08505 -14.08505 -10.06917 -10.06917 -10.06915 -9.96587 -9.96577 -9.96576 -9.96085 -9.96084 -9.96081 -9.95801 -9.95788 -9.95787 -1.02953 -0.99610 -0.99609 -0.96845 -0.96833 -0.96810 -0.91602 -0.88418 -0.88415 -0.72778 -0.70096 -0.70093 -0.63712 -0.63711 -0.61876 -0.60324 -0.60318 -0.59109 -0.56524 -0.55013 -0.55008 -0.50344 -0.47979 -0.46905 -0.46904 -0.44482 -0.44472 -0.44194 -0.43115 -0.43098 -0.41562 -0.40965 -0.40347 -0.40343 -0.38802 -0.38800 -0.38282 -0.37412 -0.37402 -0.35321 -0.35314 -0.35059 -0.33156 -0.33151 -0.33046 -0.28631 -0.28612 -0.28606 -0.26827 -0.26826 -0.26496 -0.26014 -0.26009 -0.23708 -0.21870 -0.21742 -0.21734 -0.06917 -0.06915 0.01368 0.01914 0.02490 0.02504 0.02917 0.03037 0.03051 0.06599 0.07099 0.07831 0.07858 0.09753 0.09755 0.10107 0.10189 0.10191 0.10720 0.11456 0.11459 0.14094 0.14281 0.14284 0.15249 0.16219 0.16227 0.16295 0.16629 0.16651 0.18638 0.19551 0.19563 0.19890 0.22192 0.22195 0.23937 0.24228 0.24240 0.26077 0.26091 0.26239 0.27363 0.28236 0.28261 0.30103 0.30118 0.30169 0.30602 0.31155 0.31174 0.32407 0.33290 0.33297 0.34834 0.34863 0.35434 0.36428 0.36442 0.38413 0.38486 0.38505 0.38816 0.40689 0.41321 0.41346 0.42635 0.42663 0.42703 0.43075 0.43091 0.43805 0.46628 0.46645 0.48379 0.50508 0.51047 0.51066 0.53861 0.56034 0.60421 0.60441 0.64219 0.66054 0.66128 0.68956 0.70619 0.70692 0.72062 0.72081 0.76386 0.77511 0.77548 0.77802 0.80010 0.80118 0.80643 0.82924 0.82961 0.83319 0.85287 0.87678 0.87707 0.89272 0.89917 0.89946 0.91290 0.91356 0.94244 0.96242 0.96294 0.97261 0.97943 0.97990 1.07085 1.09480 1.09499 1.10148 1.11228 1.11272 1.11901 1.14204 1.15042 1.15067 1.16070 1.19366 1.19421 1.26543 1.26592 1.29270 1.34798 1.34863 1.42702 1.50353 1.50389 1.59857 1.59999 1.60021 1.68257 1.69565 1.69590 22.30754 22.37611 22.37616 22.39733 22.41638 22.41657 22.54869 22.55374 22.55387 22.60977 22.60992 22.61726 31.42769 31.49776 31.49788 41.46855 41.46871 41.47062 41.52423 41.53593 41.53606 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 O O 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 -0.281381 -0.281606 -0.281583 -0.245858 -0.246149 -0.246075 -0.223117 -0.222597 -0.223139 -0.020088 -0.020263 -0.019977 -0.381007 -0.381901 -0.381602 -0.359977 -0.359754 -0.360097 0.271784 0.271739 0.271908 0.289232 0.289089 0.289347 0.249100 0.256522 0.249357 0.256134 0.249203 0.256686 0.216176 0.229049 0.216429 0.229123 0.216285 0.229005 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 O O N N N C C C C C C C C C C C C -0.281381 -0.281606 -0.281583 -0.245858 -0.246149 -0.246075 -0.223117 -0.222597 -0.223139 0.269144 0.268826 0.269371 0.124615 0.123589 0.124288 0.085248 0.085799 0.085193 0.271784 0.271739 0.271908 0.00000 1.00943811e-02 2.68716708e-03 -1.51689616e+00 1.87796136e+02 2.21304765e-02 1.87393675e+02 -1.75701429e-02 -2.68429518e-02 1.15697684e+02 -8.6809 -6.4156 -0.0008 -0.0007 -0.0006 4.0405 25.7048 27.9729 30.2718 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 25.6501 27.9382 30.2367 46.0355 49.7797 54.6402 79.2182 80.4077 81.1753 130.4125 132.1479 156.2140 235.9988 269.2867 270.1148 294.0334 297.0481 297.3618 339.9101 341.1973 360.8982 397.5550 399.4441 414.8892 441.8037 442.7482 547.9001 548.6471 614.8169 686.4887 693.1465 694.4120 694.6086 712.3892 712.6420 731.3324 752.3544 816.0941 816.5738 825.6793 864.6446 864.8358 884.9509 907.1461 908.3929 946.9784 974.6021 975.0992 1031.3487 1032.0970 1032.4588 1081.0930 1081.8019 1088.0402 1104.9608 1107.6870 1107.9755 1123.3138 1123.7559 1124.7430 1170.7264 1179.6369 1179.9473 1227.1811 1234.4125 1237.3480 1238.1036 1298.5647 1299.3832 1319.4511 1332.3142 1332.8274 1334.2669 1383.7523 1384.1061 1405.2147 1412.3947 1413.9409 1430.5729 1436.6918 1438.9278 1478.6528 1481.4091 1481.4636 1611.1994 1611.4389 1671.8239 3032.7046 3032.9847 3033.4328 3064.2840 3065.3958 3065.5144 3106.3857 3107.1529 3107.2680 3129.5133 3129.7607 3130.4339 3172.8068 3173.1888 3173.2748 6.5895 6.4621 6.8428 4.8521 4.7689 4.6988 4.8218 7.0934 5.2084 4.9721 5.0224 9.1443 7.5620 3.9561 3.9767 3.9884 4.0556 4.3144 3.5605 3.6053 4.2430 3.1773 3.1996 2.2092 6.5589 6.1843 5.3395 5.3404 7.2329 6.2807 5.1874 6.8474 6.9130 8.6203 8.5986 5.6638 9.6368 2.8132 2.8449 3.1163 2.5186 2.4751 2.1545 2.0852 2.0713 1.6768 2.3383 2.3475 1.3181 1.3563 1.3580 2.4789 2.4778 2.5478 1.3721 1.3551 1.3575 1.3576 1.3521 1.3905 2.5836 2.6709 2.6802 5.0223 1.7119 1.6183 1.7155 1.7157 1.7249 1.5066 1.3861 1.3743 1.2905 2.8987 2.9318 1.7542 1.8401 1.8329 1.1020 1.2195 1.2038 1.1999 1.1956 1.1966 10.9453 10.9711 9.9139 1.0610 1.0608 1.0609 1.0535 1.0534 1.0534 1.1009 1.1006 1.1008 1.0938 1.0937 1.0937 1.1181 1.1181 1.1182 0.0026 0.0030 0.0037 0.0061 0.0070 0.0083 0.0178 0.0270 0.0202 0.0498 0.0517 0.1315 0.2481 0.1690 0.1709 0.2032 0.2108 0.2248 0.2424 0.2473 0.3256 0.2959 0.3008 0.2241 0.7543 0.7143 0.9444 0.9471 1.6109 1.7439 1.4684 1.9454 1.9652 2.5776 2.5729 1.7848 3.2139 1.1039 1.1176 1.2517 1.1094 1.0907 0.9941 1.0110 1.0070 0.8859 1.3086 1.3151 0.8261 0.8513 0.8529 1.7070 1.7085 1.7771 0.9870 0.9796 0.9818 1.0093 1.0060 1.0364 2.0863 2.1898 2.1986 4.4563 1.5369 1.4598 1.5494 1.7046 1.7159 1.5454 1.4497 1.4384 1.3536 3.2702 3.3093 2.0409 2.1627 2.1590 1.3288 1.4830 1.4685 1.5457 1.5460 1.5473 16.7408 16.7853 16.3258 5.7494 5.7493 5.7517 5.8284 5.8318 5.8323 6.2588 6.2602 6.2621 6.3117 6.3120 6.3146 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