Gaussian 09 GINC-KIMIK2154 CBGUSER 000151568 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 260.1607999999998 0 1 AuxInfo=1/0/N:20,16,8,10,15,17,12,7,13,14,19,18,9,11,6,5,4,2,3,1/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.2,18.1/rA:36OO1OONN2CCCCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s1s5;s8s9;s2s5;s6s7;s11;s6s13;s13;s1;s14;s3s15;s4s17s18;s3;s7;s8;s8;s9;s10;s10;s12;s15;s16;s16;s16;s17;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26115.inp" -scrdir="/scratch/" chk=000151568.chk nprocshared=12 mem=21GB #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 000151568 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 7 7 7 8 8 8 9 9 10 10 11 12 13 13 14 15 15 16 16 16 17 17 18 20 20 20 9 16 11 18 20 19 33 7 9 11 12 14 8 12 21 10 22 23 10 24 25 26 13 27 14 15 17 18 28 29 30 31 19 32 19 34 35 36 1.4221 1.4208 1.2293 1.3621 1.4264 1.3622 0.9725 1.4557 1.4562 1.3845 1.2958 1.4101 1.525 1.5045 1.0944 1.5309 1.0941 1.0968 1.524 1.0958 1.0905 1.0977 1.4864 1.1027 1.4106 1.4038 1.4041 1.3933 1.0881 1.0943 1.0949 1.0933 1.3956 1.0891 1.3904 1.0934 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 A66 A67 9 18 19 7 7 9 12 5 5 5 8 8 12 7 7 7 10 10 22 1 1 1 5 5 10 8 8 8 9 9 25 2 2 5 6 6 7 11 11 14 6 6 13 13 13 18 1 1 1 29 29 30 14 14 19 3 3 15 4 4 17 3 3 3 34 34 35 1 3 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 16 20 33 9 11 11 14 8 12 21 12 21 21 10 22 23 22 23 23 5 10 24 10 24 24 9 25 26 25 26 26 5 13 13 7 27 27 14 15 15 13 17 17 18 28 28 29 30 31 30 31 31 19 32 32 15 19 19 17 18 18 34 35 36 35 36 36 111.5053 117.0303 109.0613 111.5367 125.4007 122.995 120.4082 104.9136 103.315 111.6048 113.2774 112.6363 110.5802 103.6528 113.6188 109.7519 112.2611 109.2328 108.2179 108.7799 110.5015 109.7053 104.2457 109.9685 113.4401 102.9741 111.5667 108.4275 117.2949 109.1233 107.1762 124.3348 118.6713 116.9939 124.5233 117.7071 117.7489 123.1414 116.5539 120.2962 125.2146 116.5484 118.1626 120.366 120.5864 119.0442 107.5871 112.2834 110.7779 107.9253 106.9162 111.0964 121.3215 119.1303 119.548 119.4761 120.633 119.8909 119.4473 120.5936 119.9583 108.2551 110.6349 110.4924 108.6533 108.6569 110.0847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 16 16 16 9 9 9 20 20 18 18 18 33 33 9 9 9 11 11 11 7 7 7 11 11 11 7 7 9 9 14 14 12 12 5 5 5 12 12 12 21 21 21 5 5 8 8 21 21 7 7 7 22 22 22 23 23 23 1 1 1 5 5 5 24 24 24 2 2 5 5 11 11 15 15 11 11 14 14 6 6 13 13 13 13 28 28 14 14 32 32 3 3 15 15 1 1 1 1 1 1 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 9 9 9 16 16 16 18 18 20 20 20 19 19 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 12 12 14 14 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 5 10 24 29 30 31 15 19 34 35 36 17 18 8 12 21 8 12 21 1 10 24 1 10 24 2 13 2 13 7 27 13 17 10 22 23 10 22 23 10 22 23 6 27 6 27 6 27 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 8 25 26 14 15 14 15 6 17 6 17 18 28 18 28 19 32 19 32 3 19 3 19 4 18 4 18 4 17 4 17 173.8664 59.9979 -65.8069 156.5827 37.9744 -86.8827 89.9353 -90.0051 179.5435 60.5906 -61.5824 0.2034 179.8824 6.0882 -112.8122 128.3554 -170.9842 70.1154 -48.7171 -101.6386 16.2655 138.1975 75.5162 -166.5796 -44.6477 175.0465 -4.8351 -1.7063 178.412 -1.6283 -179.9353 45.6536 -137.5525 -25.7911 -147.9115 90.7857 86.1732 -35.9472 -157.2501 -147.3854 90.4942 -30.8087 -67.6928 110.6136 179.3701 -2.3235 51.8471 -129.8465 35.3024 161.963 -80.2361 158.3224 -75.017 42.7838 -81.6387 45.0218 162.8227 85.0919 -37.8211 -159.8702 -31.6222 -154.5352 83.4157 -151.2332 85.8539 -36.1952 141.0693 -37.8677 -39.0421 142.0209 -2.1441 -178.8909 176.7546 0.0079 179.4784 -1.2027 0.5093 179.8281 -177.603 2.2413 -0.5739 179.2704 179.5929 -0.4663 0.2636 -179.7955 -179.6941 0.6249 0.4623 -179.2188 0.1679 179.8452 -179.7723 -0.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 209 216 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= 11628 NPrTT= 59808 LenC2= 10223 LenP2D= 33134. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.74D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00396 0.00469 0.00579 0.00730 0.00875 0.01212 0.01369 0.01631 0.01831 0.01926 0.02010 0.02050 0.02099 0.02114 0.02121 0.02189 0.02258 0.02401 0.02528 0.02991 0.03250 0.04394 0.04990 0.05067 0.05289 0.05499 0.06261 0.06606 0.06810 0.06921 0.07102 0.07476 0.08211 0.09959 0.10035 0.10174 0.10691 0.10807 0.14442 0.14615 0.15232 0.15868 0.15890 0.15963 0.16010 0.16070 0.16075 0.16210 0.16437 0.17318 0.18701 0.20361 0.20793 0.22607 0.23317 0.23842 0.24233 0.24801 0.24866 0.24895 0.25513 0.26688 0.28010 0.28906 0.30531 0.30737 0.32763 0.33111 0.33166 0.33446 0.33879 0.33995 0.34056 0.34252 0.34311 0.34342 0.34353 0.34428 0.34455 0.34578 0.34892 0.34921 0.35085 0.35592 0.36584 0.38658 0.40013 0.41373 0.41648 0.42635 0.44492 0.44987 0.45861 0.47156 0.49034 0.50695 0.52059 0.52864 0.58689 0.65933 0.88364 RFO step: Lambda=-4.12378148D-08. 1 2 0.00099165 0.00000075 0.00000060 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.76518 2.78112 2.40997 2.64402 2.79655 2.65648 1.86998 2.82563 2.80621 2.63269 2.46228 2.68928 2.93111 2.88934 2.09530 2.93272 2.08549 2.08288 2.90593 2.09028 2.07905 2.08796 2.84836 2.08079 2.71180 2.67932 2.68357 2.65788 2.06636 2.08207 2.08977 2.08983 2.65431 2.07292 2.70394 2.07916 2.08091 2.09134 2.00747 2.07129 1.92861 1.95314 2.19026 2.13928 2.13605 1.80186 1.90799 1.91872 1.96933 1.96292 1.90050 1.81079 1.94702 1.92260 1.97857 1.90926 1.89443 1.98106 1.83917 1.92293 1.78872 1.89928 2.03162 1.78824 1.97388 1.94380 1.93316 1.91643 1.90572 2.11019 2.10993 2.06212 2.18322 2.04365 2.05630 2.20075 2.01176 2.06508 2.19828 2.00592 2.07353 2.14435 2.07333 2.06548 1.84074 1.94177 1.94113 1.91888 1.93099 1.89052 2.12749 2.04686 2.10883 2.03798 2.17909 2.06439 2.13175 2.06352 2.08788 1.82417 1.94087 1.92314 1.93539 1.91735 1.92098 -1.20923 3.13046 0.92562 -2.93607 1.26724 -0.84199 2.37644 -0.82961 -3.07061 1.12334 -1.01162 0.03868 -3.11150 0.04222 -2.05788 2.14001 -3.13308 1.05001 -1.03529 -1.59004 0.38408 2.54524 1.58411 -2.72495 -0.56379 3.11084 0.01557 -0.06786 3.12005 0.07065 -3.07642 0.66055 -2.59513 -0.44961 -2.58568 1.59239 1.60802 -0.52805 -2.63316 -2.51687 1.63024 -0.47487 -1.14604 2.00106 -3.14032 0.00679 0.95047 -2.18561 0.68642 2.76801 -1.36129 2.80143 -1.40015 0.75373 -1.36490 0.71670 2.87058 1.42982 -0.68008 -2.78622 -0.64685 -2.75676 1.42029 -2.71699 1.45629 -0.64984 2.53760 -0.48786 -0.65031 2.60741 -0.02941 -3.05293 2.99286 -0.03065 3.10516 -0.02889 0.07013 -3.06392 -3.07993 0.06452 -0.04369 3.10076 3.04744 -0.03409 -0.10166 3.09999 -3.06960 0.08069 0.06904 -3.06386 0.03229 -3.11766 3.10853 -0.04142 0.00007 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00007 0.00002 0.00002 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 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 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 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 -0.00001 -0.00001 -0.00001 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0.00026 0.00011 0.00027 0.00001 0.00005 0.00015 0.00020 0.00027 0.00006 -0.00011 0.00023 0.00018 0.00023 0.00023 0.00011 0.00015 0.00015 0.00020 0.00024 0.00024 -0.00018 0.00003 -0.00013 0.00008 -0.00019 0.00002 -0.00007 -0.00010 -0.00003 -0.00012 -0.00014 -0.00007 -0.00011 -0.00014 -0.00006 -0.00015 -0.00013 -0.00018 -0.00010 -0.00009 -0.00013 -0.00029 -0.00027 -0.00032 0.00009 -0.00011 0.00005 -0.00015 -0.00007 -0.00042 0.00014 -0.00021 0.00030 0.00021 0.00011 0.00003 -0.00016 -0.00024 0.00015 0.00007 0.00005 0.00006 0.00014 0.00015 -0.00014 0.00003 -0.00006 0.00011 0.00003 -0.00013 0.00003 -0.00013 0.00032 0.00008 -0.00005 0.00006 0.00001 0.00000 0.00001 0.00007 -0.00038 0.00007 0.00004 0.00000 0.00002 -0.00005 0.00002 0.00002 0.00002 -0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00002 -0.00004 0.00000 -0.00001 -0.00004 0.00003 -0.00003 -0.00001 0.00004 0.00000 0.00001 0.00000 -0.00011 -0.00004 -0.00001 0.00000 -0.00009 0.00013 -0.00004 0.00002 -0.00011 -0.00005 0.00012 0.00002 -0.00002 0.00011 -0.00005 0.00000 -0.00010 0.00007 -0.00002 -0.00011 -0.00017 -0.00008 0.00008 0.00021 0.00007 -0.00003 0.00000 0.00007 -0.00006 0.00002 -0.00001 0.00000 0.00007 -0.00006 -0.00007 -0.00002 0.00009 0.00004 -0.00003 -0.00001 -0.00004 0.00004 0.00002 -0.00002 0.00000 0.00002 -0.00010 0.00005 -0.00002 -0.00001 -0.00002 0.00010 -0.00002 -0.00002 0.00004 0.00005 -0.00007 0.00001 0.00003 -0.00003 0.00001 0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 0.00002 0.00010 -0.00139 -0.00134 -0.00149 -0.00053 -0.00060 -0.00040 -0.00040 -0.00039 0.00126 0.00107 -0.00081 -0.00091 -0.00080 0.00032 0.00022 0.00034 0.00079 0.00059 0.00081 -0.00030 -0.00050 -0.00028 0.00008 -0.00002 0.00132 0.00123 0.00026 0.00032 -0.00005 0.00012 0.00070 0.00079 0.00085 0.00065 0.00073 0.00079 0.00074 0.00082 0.00088 -0.00040 -0.00046 -0.00044 -0.00049 -0.00054 -0.00060 -0.00043 -0.00051 -0.00046 -0.00048 -0.00056 -0.00051 -0.00052 -0.00061 -0.00055 -0.00025 -0.00021 -0.00017 -0.00010 -0.00006 -0.00002 -0.00044 -0.00040 -0.00037 -0.00017 -0.00023 -0.00008 -0.00013 0.00001 -0.00016 0.00007 -0.00010 0.00021 0.00011 0.00015 0.00006 -0.00015 -0.00017 0.00000 -0.00002 -0.00017 -0.00010 -0.00007 0.00000 -0.00014 0.00005 -0.00012 0.00008 0.00025 0.00006 0.00018 -0.00001 2.76550 2.78121 2.40992 2.64408 2.79656 2.65648 1.86999 2.82570 2.80584 2.63277 2.46232 2.68929 2.93113 2.88929 2.09532 2.93274 2.08551 2.08286 2.90593 2.09026 2.07907 2.08795 2.84836 2.08077 2.71181 2.67933 2.68359 2.65784 2.06637 2.08205 2.08974 2.08986 2.65428 2.07292 2.70398 2.07917 2.08092 2.09134 2.00736 2.07125 1.92860 1.95314 2.19017 2.13941 2.13601 1.80189 1.90788 1.91867 1.96945 1.96294 1.90049 1.81089 1.94697 1.92260 1.97847 1.90934 1.89441 1.98095 1.83900 1.92285 1.78880 1.89949 2.03169 1.78821 1.97389 1.94388 1.93310 1.91644 1.90572 2.11019 2.11000 2.06205 2.18315 2.04363 2.05639 2.20079 2.01173 2.06508 2.19824 2.00596 2.07354 2.14433 2.07333 2.06550 1.84063 1.94183 1.94111 1.91887 1.93097 1.89062 2.12747 2.04684 2.10887 2.03802 2.17902 2.06441 2.13177 2.06349 2.08789 1.82420 1.94087 1.92314 1.93537 1.91735 1.92097 -1.20926 3.13048 0.92573 -2.93745 1.26590 -0.84348 2.37592 -0.83020 -3.07101 1.12294 -1.01201 0.03994 -3.11043 0.04141 -2.05879 2.13921 -3.13276 1.05023 -1.03495 -1.58926 0.38467 2.54605 1.58381 -2.72545 -0.56407 3.11092 0.01555 -0.06654 3.12128 0.07091 -3.07610 0.66050 -2.59501 -0.44891 -2.58490 1.59324 1.60867 -0.52732 -2.63237 -2.51614 1.63106 -0.47399 -1.14645 2.00060 -3.14075 0.00630 0.94993 -2.18621 0.68599 2.76750 -1.36175 2.80096 -1.40072 0.75321 -1.36542 0.71609 2.87003 1.42958 -0.68029 -2.78639 -0.64695 -2.75682 1.42027 -2.71743 1.45589 -0.65021 2.53743 -0.48809 -0.65039 2.60728 -0.02940 -3.05309 2.99293 -0.03076 3.10537 -0.02878 0.07028 -3.06386 -3.08007 0.06435 -0.04369 3.10074 3.04727 -0.03419 -0.10173 3.09999 -3.06974 0.08075 0.06892 -3.06378 0.03254 -3.11760 3.10871 -0.04143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000010 0.005579 0.000992 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.297318e-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 7 7 7 8 8 8 9 9 10 10 11 12 13 13 14 15 15 16 16 16 17 17 18 20 20 20 9 16 11 18 20 19 33 7 9 11 12 14 8 12 21 10 22 23 10 24 25 26 13 27 14 15 17 18 28 29 30 31 19 32 19 34 35 36 1.4633 1.4717 1.2753 1.3992 1.4799 1.4057 0.9895 1.4953 1.485 1.3932 1.303 1.4231 1.5511 1.529 1.1088 1.5519 1.1036 1.1022 1.5378 1.1061 1.1002 1.1049 1.5073 1.1011 1.435 1.4178 1.4201 1.4065 1.0935 1.1018 1.1059 1.1059 1.4046 1.0969 1.4309 1.1002 1.1012 1.1067 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A67 9 18 19 7 7 9 12 5 5 5 8 8 12 7 7 7 10 10 22 1 1 1 5 5 10 8 8 8 9 9 25 2 2 5 6 6 7 11 11 14 6 6 13 13 13 18 1 1 1 29 29 30 14 14 19 3 3 15 4 4 17 3 3 3 34 34 35 1 3 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 16 20 33 9 11 11 14 8 12 21 12 21 21 10 22 23 22 23 23 5 10 24 10 24 24 9 25 26 25 26 26 5 13 13 7 27 27 14 15 15 13 17 17 18 28 28 29 30 31 30 31 31 19 32 32 15 19 19 17 18 18 34 35 36 35 36 36 115.0196 118.6761 110.501 111.9065 125.4926 122.5717 122.3868 103.2391 109.3195 109.9348 112.8344 112.4669 108.8908 103.7504 111.5563 110.157 113.3639 109.3927 108.5429 113.5065 105.3767 110.1758 102.4862 108.8206 116.4035 102.4585 113.0951 111.3717 110.7618 109.8031 109.1899 120.9052 120.89 118.1506 125.0894 117.0924 117.8175 126.0934 115.2651 118.3206 125.9524 114.9309 118.8043 122.8621 118.793 118.3435 105.4664 111.2554 111.2188 109.9436 110.6379 108.3186 121.8963 117.2765 120.827 116.7674 124.8525 118.281 122.1402 118.2312 119.6268 104.517 111.2035 110.188 110.8894 109.856 110.064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 16 16 16 9 9 9 20 20 18 18 18 33 33 9 9 9 11 11 11 7 7 7 11 11 11 7 7 9 9 14 14 12 12 5 5 5 12 12 12 21 21 21 5 5 8 8 21 21 7 7 7 22 22 22 23 23 23 1 1 1 5 5 5 24 24 24 2 2 5 5 11 11 15 15 11 11 14 14 6 6 13 13 13 13 28 28 14 14 32 32 3 3 15 1 1 1 1 1 1 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 9 9 9 16 16 16 18 18 20 20 20 19 19 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 12 12 14 14 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 5 10 24 29 30 31 15 19 34 35 36 17 18 8 12 21 8 12 21 1 10 24 1 10 24 2 13 2 13 7 27 13 17 10 22 23 10 22 23 10 22 23 6 27 6 27 6 27 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 8 25 26 14 15 14 15 6 17 6 17 18 28 18 28 19 32 19 32 3 19 3 19 4 18 4 18 4 17 4 -69.2837 179.3619 53.0343 -168.2242 72.6077 -48.2423 136.1601 -47.5331 -175.933 64.3628 -57.9615 2.2163 -178.2756 2.4191 -117.9079 122.6133 -179.512 60.161 -59.3178 -91.1028 22.0061 145.8314 90.7629 -156.1282 -32.3028 178.2379 0.8921 -3.8882 178.7659 4.0479 -176.2659 37.8465 -148.6899 -25.761 -148.1486 91.2375 92.1327 -30.2549 -150.8688 -144.2063 93.4061 -27.2078 -65.6633 114.6525 -179.9268 0.389 54.4579 -125.2263 39.3287 158.5955 -77.9963 160.5103 -80.2229 43.1853 -78.2029 41.0639 164.4721 81.9229 -38.9659 -159.6384 -37.062 -157.9508 81.3767 -155.672 83.4393 -37.2333 145.3938 -27.9524 -37.26 149.3938 -1.6853 -174.92 171.4784 -1.7563 177.9125 -1.6552 4.0181 -175.5497 -176.4669 3.6968 -2.5033 177.6604 174.6054 -1.9533 -5.8249 177.6163 -175.8752 4.6233 3.9554 -175.546 1.8502 -178.6289 178.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.1607999999998 AuxInfo=1/0/N:20,16,8,10,15,17,12,7,13,14,19,18,9,11,6,5,4,2,3,1/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.2,18.1/rA:36OO1OONN2CCCCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s1s5;s8s9;s2s5;s6s7;s11;s6s13;s13;s1;s14;s3s15;s4s17s18;s3;s7;s8;s8;s9;s10;s10;s12;s15;s16;s16;s16;s17;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.205236 0.000000 7.389585 5.034809 0.000000 8.415626 6.283149 2.777726 0.000000 2.340130 2.312605 5.956064 6.436047 0.000000 5.258144 4.112682 5.587899 4.773595 2.936711 0.000000 3.221228 3.656703 6.273275 6.237437 1.455663 2.480366 0.000000 3.042486 4.649289 7.711633 7.706438 2.363710 3.763923 1.524977 0.000000 1.422076 2.878487 7.236926 7.882848 1.456214 4.157361 2.407453 2.390394 0.000000 2.421366 4.304371 8.274922 8.524064 2.352749 4.321032 2.402374 1.530925 1.524015 0.000000 3.081759 1.229339 4.837193 5.642153 1.384514 3.038105 2.524049 3.708574 2.496655 3.681111 0.000000 4.447214 4.145733 6.403954 5.837511 2.321889 1.295779 1.504483 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13231 0.85940 0.94409 0.88539 1.05343 1.17402 1.22350 0.22687 0.33180 0.37606 1.13244 0.85924 0.96846 0.85744 1.32285 1.04856 1.03590 0.43944 0.23676 0.33511 1.13215 0.85961 0.93042 0.88741 1.14935 1.20623 1.13481 0.27216 0.33220 0.36124 1.13224 0.85948 0.94786 0.88260 1.12017 1.06064 1.30255 0.34686 0.23308 0.50662 1.15919 0.83096 0.82503 0.68110 0.96333 1.01257 1.12279 0.10534 0.16762 0.31638 1.15970 0.83033 0.88357 0.74370 0.96268 1.00573 0.97348 -0.07453 0.21273 0.28819 1.17426 0.81408 0.73801 0.56805 0.93719 0.80212 0.90201 0.08682 -0.01143 0.11473 1.17422 0.81419 0.72376 0.64671 0.84269 0.93157 0.91741 0.07352 0.21990 0.15448 1.17442 0.81408 0.75494 0.51087 0.80548 0.83854 0.90845 0.02760 0.04501 0.15557 1.17421 0.81417 0.72372 0.64050 0.92319 0.87573 0.90157 0.18766 0.12055 0.16755 1.17440 0.81391 0.78867 0.19797 0.90123 0.85407 0.78932 0.10262 0.07873 0.14124 1.17450 0.81397 0.77603 0.48893 0.88775 0.85249 0.81322 0.11589 0.20277 0.19723 1.17424 0.81379 0.74666 0.45250 0.90830 0.91246 0.82824 -0.00369 -0.23886 0.20853 1.17430 0.81382 0.75954 0.39289 0.90466 0.90117 0.80334 -0.03927 0.01419 0.17282 1.17434 0.81391 0.75231 0.57179 0.90556 0.95881 0.76997 0.13438 0.22048 0.21948 1.17428 0.81435 0.74976 0.65379 0.74822 0.95758 0.96580 0.06497 0.21644 0.18824 1.17425 0.81401 0.74173 0.55977 0.90527 0.92436 0.83509 0.15535 0.18229 0.26314 1.17428 0.81391 0.76532 0.28927 0.87987 0.87201 0.84436 -0.01045 -0.05703 0.18919 1.17435 0.81386 0.77597 0.27397 0.80025 0.95212 0.82731 0.04066 -0.03566 0.18022 1.17431 0.81432 0.74870 0.67277 0.89582 0.93175 0.83184 0.15177 0.17445 0.13439 0.51800 0.17725 0.51664 0.24515 0.51575 0.23644 0.52118 0.21927 0.51773 0.22942 0.51644 0.24243 0.51519 0.24692 0.50968 0.19661 0.51713 0.23380 0.51853 0.27053 0.52159 0.27396 0.51443 0.24100 0.49249 0.14766 0.51717 0.24816 0.51815 0.25481 0.51866 0.26089 -3.3097 3.9526 0.4786 5.1775 -87.9228 -113.3697 -122.3385 -0.3339 -7.8054 3.2517 19.9542 -5.4927 -14.4615 -0.3339 -7.8054 3.2517 -68.5227 19.8319 2.9285 40.0982 5.2325 -38.8432 -8.4192 4.8315 13.0999 12.2210 -5713.6161 -1535.8945 -370.7687 131.7433 -161.2397 47.7227 -3.1037 19.0400 0.2513 -1021.6018 -1149.0658 -355.6880 40.8033 -3.2061 6.0001 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.1607999999998 AuxInfo=1/0/N:20,16,8,10,15,17,12,7,13,14,19,18,9,11,6,5,4,2,3,1/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.2,18.1/rA:36OO1OONN2CCCCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s1s5;s8s9;s2s5;s6s7;s11;s6s13;s13;s1;s14;s3s15;s4s17s18;s3;s7;s8;s8;s9;s10;s10;s12;s15;s16;s16;s16;s17;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.480127 0.000000 7.690347 5.003709 0.000000 8.764610 6.418967 2.897058 0.000000 2.465704 2.322152 6.037776 6.622561 0.000000 5.493435 4.312795 5.675755 4.854640 3.094452 0.000000 3.270350 3.721215 6.496522 6.498497 1.495258 2.515155 0.000000 2.965860 4.680837 7.984408 8.023592 2.388290 3.810834 1.551078 0.000000 1.463271 2.853069 7.298004 8.086596 1.484983 4.374796 2.469378 2.408911 0.000000 2.387290 4.249358 8.390874 8.745001 2.357386 4.431417 2.441038 1.551931 1.537750 0.000000 3.341486 1.275302 4.848783 5.758636 1.393161 3.159373 2.568193 3.750137 2.524597 3.667176 0.000000 4.620740 4.289923 6.544999 5.998706 2.467038 1.302984 1.528975 2.565983 3.517063 3.276117 3.104148 0.000000 4.659169 2.423227 3.716820 4.259478 2.488819 2.546078 2.974585 4.462981 3.884509 4.775951 1.507285 3.053537 0.000000 5.496858 3.698080 4.259301 3.762909 3.105788 1.423108 2.945870 4.469273 4.560104 5.045067 2.622907 2.389443 1.435021 0.000000 5.498446 2.831931 2.389230 3.710031 3.679049 3.793573 4.285773 5.747834 4.950791 6.030045 2.471112 4.443153 1.417833 2.449491 0.000000 1.471708 3.105448 7.115563 8.647409 3.085396 6.123044 4.174964 4.261093 2.475609 3.761472 3.379942 5.496186 4.663029 5.789407 5.139118 0.000000 6.831180 4.824271 3.763841 2.459649 4.496423 2.397004 4.235928 5.745111 5.964378 6.437339 3.885161 3.561816 2.457576 1.420085 2.792136 7.014812 0.000000 6.824828 4.217005 1.399157 2.434425 4.915061 4.277800 5.256530 6.781499 6.269217 7.233996 3.801232 5.179401 2.480445 2.864252 1.406490 6.481069 2.450988 0.000000 7.400904 5.054172 2.508617 1.405747 5.238246 3.713334 5.218065 6.762592 6.693768 7.398122 4.355272 4.804071 2.854913 2.469296 2.435695 7.313142 1.404599 1.430862 0.000000 9.056288 6.147423 1.479872 2.914831 7.289352 6.553951 7.728412 9.250199 8.561388 9.625647 6.055634 7.574057 4.871034 5.200845 3.624535 8.486976 4.439872 2.476856 3.094031 0.000000 3.666955 4.076887 6.052736 6.027171 2.143768 2.809022 1.108787 2.224793 3.228731 3.364647 2.891453 2.159846 2.938274 2.897714 4.054823 4.359291 3.978369 4.879761 4.825303 7.341402 0.000000 4.023019 5.618406 8.670890 8.370074 3.315929 3.940085 2.209438 1.103595 3.396714 2.232672 4.618554 2.653773 5.146594 4.864795 6.487951 5.355635 6.037784 7.402771 7.187432 9.873792 2.809638 0.000000 2.765628 5.074025 8.224242 8.425780 2.902106 4.624077 2.190653 1.102212 2.785349 2.181585 4.214837 3.460541 4.938830 5.084806 6.086480 4.014843 6.298855 7.119429 7.193184 9.570120 2.403940 1.790658 0.000000 2.116877 2.557650 7.415912 8.378063 2.118608 4.799898 3.344073 3.406552 1.106127 2.258534 2.667257 4.112618 4.132280 4.923188 5.086747 2.697835 6.312498 6.447982 6.972767 8.593116 4.154448 4.298068 3.871974 0.000000 2.480845 5.027257 9.328765 9.791340 3.313973 5.514768 3.415536 2.226743 2.185067 1.100184 4.597629 4.325345 5.787360 6.121328 6.982811 3.914350 7.509930 8.222406 8.442981 10.600572 4.215736 2.750317 2.457331 2.767956 0.000000 3.333438 4.485451 8.642839 8.812325 2.778076 4.243207 2.842766 2.208858 2.176402 1.104901 3.922011 3.151891 4.947560 5.050798 6.265849 4.595358 6.424516 7.422641 7.481355 9.771412 3.910160 2.507526 3.096127 2.490232 1.797315 0.000000 5.123706 5.139933 7.591736 6.856636 3.244189 2.053541 2.263072 2.683718 3.964613 3.309295 4.039238 1.101108 4.110579 3.368133 5.505505 6.179481 4.415457 6.211420 5.736113 8.560437 2.999363 2.361725 3.687227 4.520799 4.260204 2.937875 0.000000 5.321000 2.500461 2.574220 4.583437 3.909537 4.693873 4.794780 6.130607 4.955526 6.228573 2.619501 5.180932 2.167806 3.438028 1.093471 4.688556 3.884420 2.152721 3.422822 3.830600 4.607376 6.989104 6.377332 4.966768 7.088668 6.540974 6.234267 0.000000 2.060259 4.170033 7.905591 9.530265 4.086687 7.113047 5.016537 4.895600 3.365681 4.438023 4.453603 6.421094 5.673389 6.786091 6.070851 1.101782 7.978728 7.367479 8.231950 9.301821 5.105752 5.957546 4.440984 3.626019 4.354389 5.356202 7.062698 5.563682 0.000000 2.137492 2.770720 6.134936 7.734675 2.913946 5.706086 3.945453 4.372576 2.865453 4.199703 2.927064 5.247847 3.972992 5.164603 4.279656 1.105860 6.275158 5.561402 6.444050 7.541406 3.898737 5.469728 4.119756 3.208164 4.562469 5.018892 6.078557 3.818640 1.807773 0.000000 2.137061 2.752557 7.151423 8.830789 3.374737 6.357678 4.691925 4.868077 2.684104 4.094657 3.406164 5.831584 4.785088 5.995546 5.182133 1.105890 7.225774 6.565572 7.479863 8.431765 5.028701 5.941280 4.818949 2.432522 4.277644 4.729100 6.494411 4.615742 1.815441 1.792951 0.000000 7.567772 5.771647 4.678688 2.726889 5.192538 2.543360 4.687721 6.096283 6.630350 6.888324 4.768456 3.745682 3.437423 2.155857 3.887847 7.896569 1.096944 3.452701 2.180668 5.164063 4.462815 6.196487 6.707022 7.019021 7.962627 6.779944 4.392539 4.979303 8.856748 7.206250 8.139699 0.000000 9.167190 6.994551 3.875819 0.989550 6.937849 4.782778 6.626345 8.108108 8.417408 8.917082 6.214834 5.956799 4.711958 3.925844 4.415651 9.192065 2.513618 3.268796 1.982346 3.854627 6.170745 8.326042 8.555707 8.759615 9.975823 8.923710 6.706278 5.374492 10.088838 8.318935 9.416890 2.357328 0.000000 9.590411 6.719841 2.053496 3.879316 8.016313 7.546090 8.534644 10.025923 9.220868 10.370902 6.758702 8.506455 5.687829 6.162549 4.344505 8.878539 5.470158 3.337718 4.107911 1.100246 8.104378 10.709125 10.269431 9.229982 11.302467 10.580302 9.521947 4.321473 9.613777 7.910073 8.805190 6.220424 4.813468 0.000000 9.623959 6.855472 2.140416 2.262310 7.725798 6.591178 7.969428 9.510996 9.081608 10.023859 6.587619 7.686734 5.257379 5.305421 4.165394 9.172094 4.293212 2.823198 2.930618 1.101170 7.520892 10.037412 9.845456 9.198162 11.030682 10.144050 8.631216 4.589218 9.997453 8.207576 9.198725 4.825325 3.106732 1.813041 0.000000 9.116952 5.965603 2.131939 3.317763 7.272417 6.480927 7.813344 9.330208 8.495280 9.564419 5.979118 7.542757 4.873759 5.202841 3.718390 8.575570 4.524384 2.765863 3.342473 1.106688 7.578646 9.944082 9.754488 8.401876 10.556271 9.601997 8.476442 3.900351 9.454841 7.716571 8.393892 5.226730 4.170340 1.806226 1.809281 0.000000 0.7012598 0.2003661 0.1646119 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= 225 225 225 225 225 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 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= 11628 NPrTT= 59808 LenC2= 10224 LenP2D= 33075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.25D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 226 226 226 226 226 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -951.889636596017 -951.869188301525 0.020448294492 -951.560194956619 0.308993344906 -952.052496623992 -0.492301667373 -952.099856936785 -0.047360312793 -952.175963090566 -0.076106153781 -952.213947605422 -0.037984514856 -952.215851391402 -0.001903785980 -952.216605485390 -0.000754093988 -952.216741916633 -0.000136431243 -952.216778756639 -0.000036840006 -952.216784928591 -0.000006171952 -952.216946683169 -0.000161754578 -952.216946797440 -0.000000114271 -952.216947004694 -0.000000207254 -952.216947194621 -0.000000189927 -952.216947230371 -0.000000035750 -952.216947231677 -0.000000001306 -952.216947231721 -0.000000000044 -952.216947231730 -0.000000000009 -952.216947232 20 9.492649355653e+02 -5.411748840029e+03 1.917039860493e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371778728. IVT= 184270 IEndB= 184270 NGot= 2818572288 MDV= 2453118113 LenX= 2453118113 LenY= 2453063848 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.30212783e+00 1.55507388e+00 1.88279919e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016921567 -0.016408751 0.017773016 -0.015002954 -0.051047698 -0.025614567 0.013001415 -0.012917206 0.033389514 0.028161735 -0.009734184 0.007620089 -0.016386014 -0.016592527 -0.001909529 0.001244459 0.009630547 -0.003082102 0.006297834 0.012572148 0.004055119 -0.004384654 -0.002192687 0.009575620 0.002109181 0.006019680 -0.010284658 0.003234645 0.021273057 -0.008755826 0.012963647 0.032351354 0.012894170 -0.003985918 0.019543808 -0.003002565 -0.012362600 -0.001125902 0.009951263 0.008154052 0.004789966 0.002087824 -0.000488168 0.002126051 -0.002664050 -0.012369188 -0.017921161 0.006952172 -0.002387548 0.004810159 -0.003087286 -0.011018245 -0.012171108 -0.006111325 -0.014949796 0.019842414 -0.005106834 0.010361468 -0.006006733 -0.010991803 0.005415413 -0.000878580 0.006247030 0.001543033 0.006342925 0.001075060 0.000067709 -0.000715930 0.005128177 -0.001169648 -0.003978928 -0.008659787 -0.004293487 -0.006784105 -0.000707240 -0.001954306 0.002059469 -0.006735581 0.000841049 -0.000586076 -0.001724284 -0.001806539 -0.003216234 -0.001150753 0.001256305 -0.006030514 0.001701411 -0.005468830 0.001331077 -0.008521343 -0.009859119 0.006251990 0.002239627 -0.001002930 0.006060461 -0.002202698 0.004789022 0.015083293 -0.000771632 0.002370188 -0.002328521 0.004657289 0.004461320 0.005071030 -0.006372417 -0.004304093 -0.004522583 -0.007891104 0.051047698 0.011186072 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -952.251806810765 -952.251831788157 -0.000024977392 -952.251831182883 0.000000605274 -952.251831995766 -0.000000812883 -952.251832006444 -0.000000010677 -952.251832031892 -0.000000025449 -952.251832033009 -0.000000001117 -952.251832033113 -0.000000000104 -952.251832033104 0.000000000009 -952.251832033 9 9.478428892209e+02 -5.371202934941e+03 1.897803700293e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371778728. IVT= 184270 IEndB= 184270 NGot= 2818572288 MDV= 2453118113 LenX= 2453118113 LenY= 2453063848 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= 27028 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.811425 -18.785902 -18.761709 -18.729120 -14.036920 -14.017605 -10.002911 -9.986180 -9.985002 -9.971457 -9.960704 -9.957454 -9.955869 -9.938368 -9.927317 -9.924077 -9.919875 -9.914592 -9.911743 -9.909852 -0.990958 -0.957602 -0.953098 -0.929664 -0.881365 -0.852801 -0.784152 -0.735719 -0.705498 -0.694701 -0.684570 -0.636103 -0.614867 -0.603807 -0.588145 -0.571935 -0.545899 -0.536957 -0.512482 -0.497844 -0.478426 -0.464352 -0.459988 -0.440536 -0.420229 -0.414185 -0.406797 -0.403225 -0.395916 -0.390060 -0.385318 -0.381928 -0.370478 -0.367412 -0.363234 -0.356765 -0.349722 -0.338315 -0.335136 -0.325430 -0.321746 -0.315157 -0.313182 -0.303009 -0.276473 -0.270505 -0.250910 -0.234656 -0.225499 -0.215179 -0.206252 -0.198672 -0.188236 -0.088490 -0.062561 -0.022414 0.001228 0.015279 0.048956 0.062141 0.078872 0.082056 0.087588 0.094407 0.099672 0.103451 0.113153 0.117921 0.125279 0.128939 0.140270 0.143782 0.149830 0.161281 0.163055 0.166186 0.172023 0.181969 0.185845 0.186620 0.189697 0.192314 0.203403 0.206621 0.215788 0.220640 0.227029 0.233015 0.239896 0.245204 0.253585 0.264612 0.266576 0.274133 0.280337 0.285129 0.291116 0.297403 0.303572 0.304562 0.317246 0.328116 0.328884 0.335558 0.340411 0.342374 0.347157 0.349764 0.355547 0.371407 0.384234 0.393641 0.395197 0.404571 0.409811 0.417670 0.425672 0.430472 0.436895 0.441714 0.444457 0.460985 0.471664 0.478137 0.483459 0.505725 0.508937 0.525213 0.529132 0.540864 0.556419 0.572788 0.574756 0.589688 0.607097 0.619883 0.630238 0.655728 0.659357 0.683043 0.701015 0.710173 0.733968 0.739989 0.767930 0.787475 0.801601 0.820766 0.834737 0.850219 0.860527 0.875432 0.876217 0.887483 0.892551 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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 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 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0.45170 0.27043 0.35015 1.13232 0.85941 0.94262 0.90538 1.04662 1.14374 1.23910 0.21588 0.35483 0.43937 1.13230 0.85945 0.94663 0.90233 1.06535 1.08657 1.30501 0.33212 0.29381 0.52285 1.15928 0.83090 0.82645 0.70918 0.95956 0.99636 1.10382 0.09634 0.19220 0.31108 1.15974 0.83031 0.88554 0.74360 0.98636 1.02658 0.91619 -0.02475 0.18676 0.29183 1.17436 0.81410 0.73576 0.58456 0.92049 0.78950 0.88940 0.07488 0.00764 0.12432 1.17427 0.81421 0.72351 0.66046 0.83142 0.92547 0.91078 0.07622 0.21837 0.16287 1.17452 0.81405 0.75421 0.53848 0.76405 0.87332 0.87269 0.05505 0.05423 0.14909 1.17427 0.81417 0.72597 0.64825 0.92338 0.85700 0.89216 0.20015 0.10412 0.15081 1.17449 0.81395 0.78610 0.25724 0.89560 0.82807 0.77711 0.06423 0.08205 0.14690 1.17452 0.81403 0.77648 0.49907 0.87186 0.89076 0.78060 0.10610 0.20076 0.19946 1.17431 0.81385 0.74534 0.47980 0.89339 0.90489 0.81817 -0.02256 -0.24181 0.23781 1.17436 0.81390 0.75849 0.41201 0.90413 0.87185 0.80671 -0.06163 0.00224 0.19775 1.17435 0.81392 0.75037 0.59709 0.90174 0.96087 0.75895 0.12314 0.20164 0.22030 1.17437 0.81432 0.75051 0.66874 0.94123 0.71706 0.97026 0.18742 0.07588 0.19858 1.17429 0.81403 0.74222 0.56895 0.90369 0.92410 0.81638 0.16878 0.14299 0.26868 1.17439 0.81397 0.76598 0.33480 0.89448 0.82031 0.83488 -0.04075 -0.01178 0.20776 1.17442 0.81394 0.77074 0.32315 0.76625 0.94709 0.82516 0.00652 -0.05064 0.20043 1.17437 0.81432 0.74922 0.69096 0.73633 0.98541 0.90603 0.09017 0.20276 0.16918 0.51242 0.20488 0.51376 0.25943 0.51208 0.23190 0.51287 0.21342 0.51048 0.23378 0.51277 0.25947 0.51441 0.24832 0.50558 0.19913 0.51449 0.26627 0.51402 0.26089 0.51110 0.26029 0.50901 0.24142 0.48104 0.15299 0.51396 0.25329 0.50930 0.22812 0.51243 0.27119 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 C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.264731 -0.288079 -0.279268 -0.446421 -0.185170 -0.002165 -0.115000 -0.497570 -0.049692 -0.490274 0.174254 -0.313645 0.196817 0.120179 -0.502374 -0.498372 -0.524123 0.205964 0.222938 -0.518739 0.282697 0.226815 0.256019 0.273711 0.255738 0.227753 0.237271 0.295283 0.219244 0.225088 0.228609 0.249575 0.365962 0.232748 0.262577 0.216381 0.00000 4.09731139e-01 1.38756129e+00 4.30181741e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0414 3.5268 1.0934 3.8365 -97.4121 -112.2071 -120.9090 -1.5679 -2.6708 1.9557 12.7640 -2.0310 -10.7329 -1.5679 -2.6708 1.9557 167.2693 2.8005 10.2037 28.1962 35.3557 -28.8441 19.8306 3.8308 16.1377 19.4986 -5815.5621 -1781.1818 -352.9441 221.2835 107.4165 279.2411 -26.1995 87.7639 -28.2975 -1073.7892 -1099.8396 -379.2326 45.7510 2.3942 82.3667 0 -952.251832 8.474E-9 2.299E-5 9.4896865,-1.5100124,-7.9796741,-1.1656962,-1.9856413,1.4540115 C01 [X(C14H16N2O4)] 0.4097311 1.3875613 0.4301817 @ -0.000055900 -0.000016212 0.000049132 0.000002839 0.000033444 0.000006885 0.000007501 -0.000005756 -0.000011189 0.000008529 0.000002659 -0.000018482 -0.000100735 -0.000022613 -0.000055102 0.000015851 0.000006492 0.000000003 0.000006982 0.000038182 0.000024377 0.000003260 -0.000019774 0.000009077 0.000135577 0.000062051 -0.000038456 -0.000013755 0.000006081 -0.000000782 0.000020127 -0.000053146 -0.000000784 -0.000025619 -0.000007528 0.000008548 -0.000002252 0.000000810 0.000009021 0.000016656 0.000005755 -0.000012367 -0.000005629 0.000002409 -0.000001914 0.000032165 -0.000010304 0.000027467 0.000003063 -0.000005678 -0.000003885 -0.000006997 0.000001088 0.000011116 -0.000013428 0.000011371 0.000007288 -0.000009045 -0.000007053 0.000015103 0.000002738 -0.000008203 -0.000003299 -0.000000193 0.000004913 -0.000010130 0.000002864 0.000009732 -0.000002989 -0.000007779 -0.000011695 0.000007521 -0.000002685 -0.000004722 -0.000000948 -0.000001221 -0.000003877 -0.000000378 0.000002261 -0.000007128 -0.000013480 0.000002117 -0.000002351 0.000001280 -0.000001002 0.000008381 0.000002658 -0.000012417 -0.000002965 -0.000009172 -0.000004085 -0.000005869 -0.000004845 -0.000001095 -0.000000646 -0.000004886 -0.000003774 0.000003811 0.000011232 0.000002435 0.000000015 0.000003817 0.000000504 -0.000000637 -0.000003284 0.000002139 -0.000001037 0.000001843 260.1607999999998 AuxInfo=1/0/N:20,16,8,10,15,17,12,7,13,14,19,18,9,11,6,5,4,2,3,1/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.2,18.1/rA:36OO1OONN2CCCCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s1s5;s8s9;s2s5;s6s7;s11;s6s13;s13;s1;s14;s3s15;s4s17s18;s3;s7;s8;s8;s9;s10;s10;s12;s15;s16;s16;s16;s17;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2152 CBGUSER 000151568 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H16N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.1607999999998 0 1 AuxInfo=1/0/N:20,16,8,10,15,17,12,7,13,14,19,18,9,11,6,5,4,2,3,1/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.2,18.1/rA:36OO1OONN2CCCCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s1s5;s8s9;s2s5;s6s7;s11;s6s13;s13;s1;s14;s3s15;s4s17s18;s3;s7;s8;s8;s9;s10;s10;s12;s15;s16;s16;s16;s17;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17988.inp" -scrdir="/scratch/" chk=000151568-Freq.chk nprocshared=12 mem=21GB #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 000151568 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000230 0.000053 0.040692 0.012283 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.687798e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1573.3044908648 232 544 232 73 73 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 0 260.1607999999998 AuxInfo=1/0/N:20,16,8,10,15,17,12,7,13,14,19,18,9,11,6,5,4,2,3,1/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.2,18.1/rA:36OO1OONN2CCCCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s1s5;s8s9;s2s5;s6s7;s11;s6s13;s13;s1;s14;s3s15;s4s17s18;s3;s7;s8;s8;s9;s10;s10;s12;s15;s16;s16;s16;s17;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.480127 0.000000 7.690347 5.003709 0.000000 8.764610 6.418966 2.897058 0.000000 2.465703 2.322152 6.037777 6.622562 0.000000 5.493435 4.312795 5.675755 4.854641 3.094453 0.000000 3.270350 3.721216 6.496523 6.498497 1.495258 2.515156 0.000000 2.965859 4.680837 7.984408 8.023592 2.388290 3.810835 1.551078 0.000000 1.463271 2.853070 7.298004 8.086596 1.484982 4.374795 2.469378 2.408910 0.000000 2.387289 4.249358 8.390874 8.745001 2.357385 4.431417 2.441038 1.551931 1.537749 0.000000 3.341486 1.275302 4.848783 5.758637 1.393161 3.159373 2.568193 3.750137 2.524597 3.667175 0.000000 4.620740 4.289923 6.545000 5.998707 2.467039 1.302984 1.528975 2.565983 3.517063 3.276118 3.104148 0.000000 4.659169 2.423226 3.716820 4.259479 2.488819 2.546078 2.974585 4.462981 3.884508 4.775951 1.507285 3.053538 0.000000 5.496858 3.698080 4.259301 3.762910 3.105789 1.423108 2.945870 4.469273 4.560104 5.045067 2.622907 2.389443 1.435022 0.000000 5.498445 2.831930 2.389231 3.710031 3.679049 3.793573 4.285773 5.747833 4.950790 6.030044 2.471112 4.443153 1.417832 2.449491 0.000000 1.471708 3.105449 7.115563 8.647409 3.085396 6.123045 4.174964 4.261093 2.475610 3.761472 3.379942 5.496187 4.663029 5.789407 5.139118 0.000000 6.831180 4.824271 3.763842 2.459650 4.496424 2.397004 4.235928 5.745111 5.964378 6.437339 3.885161 3.561816 2.457576 1.420085 2.792136 7.014812 0.000000 6.824827 4.217005 1.399157 2.434425 4.915062 4.277800 5.256531 6.781499 6.269216 7.233996 3.801232 5.179401 2.480445 2.864253 1.406491 6.481069 2.450988 0.000000 7.400904 5.054172 2.508617 1.405747 5.238246 3.713333 5.218065 6.762593 6.693768 7.398121 4.355273 4.804071 2.854913 2.469296 2.435696 7.313142 1.404599 1.430863 0.000000 9.056287 6.147423 1.479871 2.914830 7.289352 6.553950 7.728412 9.250199 8.561388 9.625647 6.055634 7.574057 4.871033 5.200845 3.624535 8.486976 4.439872 2.476856 3.094031 0.000000 3.666955 4.076888 6.052737 6.027171 2.143769 2.809023 1.108786 2.224793 3.228730 3.364646 2.891453 2.159846 2.938275 2.897714 4.054823 4.359291 3.978369 4.879762 4.825303 7.341402 0.000000 4.023018 5.618406 8.670890 8.370074 3.315929 3.940085 2.209438 1.103595 3.396714 2.232672 4.618554 2.653773 5.146594 4.864795 6.487950 5.355636 6.037784 7.402771 7.187432 9.873792 2.809638 0.000000 2.765627 5.074025 8.224242 8.425780 2.902105 4.624077 2.190652 1.102212 2.785348 2.181585 4.214836 3.460541 4.938830 5.084806 6.086479 4.014843 6.298854 7.119428 7.193183 9.570119 2.403939 1.790658 0.000000 2.116877 2.557650 7.415913 8.378063 2.118608 4.799898 3.344073 3.406552 1.106127 2.258534 2.667256 4.112618 4.132280 4.923188 5.086746 2.697835 6.312498 6.447982 6.972767 8.593115 4.154448 4.298068 3.871973 0.000000 2.480844 5.027258 9.328766 9.791340 3.313973 5.514769 3.415536 2.226743 2.185067 1.100184 4.597629 4.325345 5.787360 6.121328 6.982811 3.914350 7.509930 8.222406 8.442982 10.600571 4.215736 2.750317 2.457330 2.767956 0.000000 3.333438 4.485452 8.642840 8.812326 2.778076 4.243207 2.842766 2.208858 2.176402 1.104902 3.922011 3.151892 4.947560 5.050798 6.265849 4.595359 6.424516 7.422642 7.481356 9.771412 3.910160 2.507526 3.096127 2.490232 1.797316 0.000000 5.123706 5.139933 7.591736 6.856637 3.244190 2.053541 2.263073 2.683719 3.964613 3.309295 4.039238 1.101108 4.110579 3.368133 5.505505 6.179481 4.415457 6.211421 5.736113 8.560437 2.999362 2.361725 3.687227 4.520799 4.260204 2.937875 0.000000 5.321000 2.500460 2.574220 4.583437 3.909537 4.693873 4.794780 6.130607 4.955526 6.228573 2.619501 5.180933 2.167805 3.438029 1.093471 4.688556 3.884420 2.152720 3.422823 3.830600 4.607376 6.989105 6.377331 4.966769 7.088668 6.540975 6.234268 0.000000 2.060259 4.170033 7.905590 9.530265 4.086687 7.113047 5.016537 4.895600 3.365681 4.438022 4.453602 6.421094 5.673389 6.786091 6.070850 1.101781 7.978727 7.367479 8.231950 9.301821 5.105752 5.957547 4.440984 3.626019 4.354389 5.356202 7.062698 5.563682 0.000000 2.137493 2.770720 6.134936 7.734675 2.913946 5.706087 3.945454 4.372576 2.865453 4.199703 2.927064 5.247847 3.972992 5.164604 4.279656 1.105860 6.275158 5.561402 6.444050 7.541406 3.898738 5.469729 4.119756 3.208164 4.562469 5.018893 6.078558 3.818640 1.807772 0.000000 2.137062 2.752557 7.151424 8.830789 3.374737 6.357678 4.691925 4.868076 2.684104 4.094656 3.406163 5.831585 4.785087 5.995546 5.182133 1.105890 7.225774 6.565572 7.479863 8.431765 5.028701 5.941280 4.818948 2.432521 4.277643 4.729100 6.494412 4.615742 1.815441 1.792952 0.000000 7.567772 5.771647 4.678689 2.726890 5.192539 2.543360 4.687721 6.096284 6.630350 6.888324 4.768456 3.745682 3.437423 2.155858 3.887847 7.896569 1.096945 3.452701 2.180668 5.164063 4.462816 6.196487 6.707022 7.019021 7.962627 6.779945 4.392539 4.979304 8.856749 7.206250 8.139700 0.000000 9.167189 6.994551 3.875818 0.989550 6.937850 4.782778 6.626345 8.108108 8.417408 8.917082 6.214834 5.956799 4.711958 3.925844 4.415651 9.192065 2.513618 3.268796 1.982346 3.854626 6.170745 8.326043 8.555707 8.759615 9.975823 8.923710 6.706278 5.374492 10.088838 8.318935 9.416890 2.357328 0.000000 9.590410 6.719841 2.053496 3.879315 8.016313 7.546090 8.534644 10.025923 9.220868 10.370902 6.758703 8.506455 5.687829 6.162549 4.344505 8.878539 5.470159 3.337717 4.107912 1.100247 8.104378 10.709125 10.269431 9.229981 11.302467 10.580302 9.521947 4.321472 9.613776 7.910072 8.805190 6.220424 4.813468 0.000000 9.623960 6.855473 2.140417 2.262309 7.725799 6.591179 7.969428 9.510997 9.081608 10.023859 6.587620 7.686734 5.257380 5.305421 4.165395 9.172094 4.293213 2.823199 2.930618 1.101171 7.520893 10.037413 9.845456 9.198162 11.030683 10.144051 8.631216 4.589218 9.997453 8.207576 9.198725 4.825325 3.106732 1.813042 0.000000 9.116952 5.965603 2.131939 3.317762 7.272417 6.480926 7.813344 9.330208 8.495281 9.564419 5.979119 7.542757 4.873759 5.202842 3.718390 8.575570 4.524385 2.765863 3.342473 1.106687 7.578646 9.944082 9.754488 8.401877 10.556272 9.601998 8.476443 3.900351 9.454840 7.716571 8.393892 5.226730 4.170340 1.806226 1.809281 0.000000 C14H16N2O4 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 0 260.1607999999998 AuxInfo=1/0/N:20,16,8,10,15,17,12,7,13,14,19,18,9,11,6,5,4,2,3,1/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.2,18.1/rA:36OO1OONN2CCCCC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s1s5;s8s9;s2s5;s6s7;s11;s6s13;s13;s1;s14;s3s15;s4s17s18;s3;s7;s8;s8;s9;s10;s10;s12;s15;s16;s16;s16;s17;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7012598 0.2003661 0.1646119 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= 11628 NPrTT= 59808 LenC2= 10224 LenP2D= 33075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.25D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 226 226 226 226 226 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -951.939503822337 -951.906865319804 0.032638502534 -951.591960461914 0.314904857890 -952.056351772352 -0.464391310439 -952.146803100673 -0.090451328321 -952.193012667897 -0.046209567223 -952.249418553707 -0.056405885810 -952.250709334391 -0.001290780684 -952.251603345871 -0.000894011480 -952.251769386100 -0.000166040229 -952.251807881952 -0.000038495852 -952.251813593083 -0.000005711131 -952.251854137958 -0.000040544875 -952.251853807360 0.000000330598 -952.251854500076 -0.000000692716 -952.251854580534 -0.000000080458 -952.251854647500 -0.000000066966 -952.251854650608 -0.000000003108 -952.251854650752 -0.000000000144 -952.251854650766 -0.000000000015 -952.251854650771 -0.000000000005 -952.251854651 21 9.478428229795e+02 -5.371203104387e+03 1.897803935891e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371779112. IVT= 184654 IEndB= 184654 NGot= 2818572288 MDV= 2453117729 LenX= 2453117729 LenY= 2453063464 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= 27028 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= 2818571692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605162. 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= 27028 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= 1.16D-14 1.00D-09 XBig12= 6.17D+02 1.19D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 1.86D+02 2.09D+00. 108 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 7.35D-01 7.93D-02. 108 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 3.85D-04 1.77D-03. 82 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 5.39D-08 1.94D-05. 6 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 7.34D-12 3.52D-07. 2 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 2.29D-15 4.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 522 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.966 17.219 188.440 -5.568 1.905 106.093 482.583 51.088 394.792 -19.192 10.783 187.881 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2532.900S Sat Sep 2 16:57:09 2017 -18.81142 -18.78591 -18.76172 -18.72912 -14.03691 -14.01761 -10.00291 -9.98618 -9.98500 -9.97145 -9.96070 -9.95745 -9.95586 -9.93838 -9.92732 -9.92408 -9.91987 -9.91459 -9.91174 -9.90985 -0.99095 -0.95761 -0.95310 -0.92966 -0.88137 -0.85280 -0.78415 -0.73572 -0.70549 -0.69470 -0.68457 -0.63610 -0.61486 -0.60381 -0.58814 -0.57193 -0.54590 -0.53696 -0.51248 -0.49784 -0.47843 -0.46435 -0.45999 -0.44054 -0.42022 -0.41419 -0.40680 -0.40322 -0.39591 -0.39006 -0.38532 -0.38192 -0.37048 -0.36741 -0.36323 -0.35676 -0.34972 -0.33831 -0.33513 -0.32543 -0.32174 -0.31515 -0.31318 -0.30301 -0.27647 -0.27051 -0.25091 -0.23465 -0.22550 -0.21518 -0.20625 -0.19867 -0.18823 -0.08849 -0.06255 -0.02242 0.00124 0.01528 0.04896 0.06214 0.07887 0.08206 0.08760 0.09441 0.09968 0.10346 0.11316 0.11793 0.12528 0.12893 0.14027 0.14379 0.14984 0.16129 0.16306 0.16619 0.17203 0.18197 0.18584 0.18662 0.18969 0.19231 0.20340 0.20662 0.21578 0.22068 0.22705 0.23303 0.23988 0.24523 0.25360 0.26458 0.26659 0.27415 0.28033 0.28512 0.29114 0.29738 0.30357 0.30455 0.31726 0.32811 0.32889 0.33555 0.34041 0.34239 0.34717 0.34977 0.35555 0.37140 0.38422 0.39367 0.39522 0.40457 0.40982 0.41768 0.42570 0.43047 0.43693 0.44172 0.44445 0.46100 0.47167 0.47815 0.48344 0.50573 0.50895 0.52524 0.52914 0.54085 0.55642 0.57280 0.57476 0.58970 0.60709 0.61989 0.63022 0.65572 0.65937 0.68302 0.70103 0.71015 0.73396 0.73999 0.76792 0.78748 0.80161 0.82078 0.83474 0.85021 0.86055 0.87542 0.87621 0.88748 0.89255 0.92315 0.93070 0.93630 0.96317 0.97264 0.99939 1.00261 1.00685 1.02108 1.02581 1.03054 1.04683 1.05758 1.07898 1.09432 1.10685 1.11222 1.12306 1.13479 1.13846 1.15215 1.17444 1.17800 1.20625 1.21359 1.24289 1.28669 1.29193 1.33239 1.37878 1.40341 1.49386 1.54398 1.71453 1.73988 1.75006 1.77106 22.26517 22.46474 22.48782 22.51207 22.52322 22.54516 22.57729 22.58605 22.59964 22.61549 22.65468 22.67630 22.70003 22.77854 31.52370 31.54102 41.50347 41.53976 41.55544 41.58791 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 C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.264708 -0.288025 -0.279262 -0.446407 -0.185398 -0.002158 -0.114570 -0.497702 -0.049672 -0.490144 0.174352 -0.313665 0.196854 0.119946 -0.502306 -0.498478 -0.524023 0.205889 0.222878 -0.518775 0.282631 0.226800 0.255990 0.273695 0.255706 0.227726 0.237239 0.295291 0.219266 0.225135 0.228637 0.249551 0.365962 0.232764 0.262590 0.216393 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 O O O O N N C C C C C C C C C C C C C C -0.264708 -0.288025 -0.279262 -0.080446 -0.185398 -0.002158 0.168061 -0.014912 0.224023 -0.006713 0.174352 -0.076426 0.196854 0.119946 -0.207016 0.174561 -0.274473 0.205889 0.222878 0.192973 0.00000 2.39763695e-01 -1.43573330e+00 -3.99101064e-01 2.74966145e+02 1.72189163e+01 1.88440122e+02 -5.56758190e+00 1.90493451e+00 1.06093241e+02 -8.0237 -4.5302 -0.0008 -0.0007 -0.0006 7.8970 38.7307 45.2595 58.6458 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 38.6502 45.1425 58.6280 68.9835 99.3426 118.2942 136.5359 157.8834 171.6595 186.4805 188.7605 224.5654 229.7588 262.6474 277.0630 286.2179 338.6940 345.7169 353.6834 361.3863 379.0342 414.9911 438.3252 455.9094 477.0012 517.7468 533.6805 597.1747 612.7416 643.5798 673.9771 686.7240 709.0988 720.0080 732.3304 750.7634 786.1356 820.1239 849.9652 859.5242 877.3069 904.8097 917.2922 918.2834 946.1646 963.6762 989.7105 1025.7697 1057.2647 1065.3684 1088.6911 1108.0450 1111.8899 1115.0804 1130.2701 1145.0403 1153.7813 1157.9179 1173.1740 1194.7544 1201.6606 1256.1480 1260.0409 1272.6232 1286.2166 1293.2644 1313.1724 1316.2644 1332.1494 1339.4629 1364.7177 1388.3999 1401.5505 1435.8288 1436.7603 1449.4542 1454.3297 1456.6977 1469.6977 1472.6324 1477.6933 1486.9293 1545.0987 1564.5175 1603.0107 1627.1817 2971.9541 2979.4738 2981.8522 3018.5225 3028.1321 3033.7596 3064.0679 3074.1530 3092.1761 3093.3792 3108.6997 3115.4654 3131.2213 3133.2640 3174.8880 3577.6451 4.3582 3.3240 2.6361 4.3497 3.7596 2.0381 2.5026 3.1271 2.6775 1.9444 2.6402 4.2404 3.7734 4.3120 4.3035 3.9671 4.3738 3.9043 2.5744 2.3976 2.2073 3.1432 4.6669 3.7283 5.1026 6.0375 6.0095 5.2409 7.1384 3.2909 4.0402 5.2917 5.8191 3.9589 4.8816 5.0562 3.2979 3.4897 1.9747 2.2563 2.6594 2.0237 2.3552 1.7683 4.8367 2.0897 2.0807 5.6348 2.3076 2.6918 2.3372 2.0394 1.2659 1.3904 2.4271 1.5129 1.6847 1.5801 1.4850 1.6693 1.8984 1.5688 1.4598 1.9419 2.0817 1.4528 1.6587 1.5106 3.1560 1.2964 1.4790 6.8820 3.5194 1.1186 1.3006 1.0776 1.0907 1.0690 1.0925 1.0738 1.0806 3.5276 8.1515 7.2763 8.3780 9.5410 1.0302 1.0833 1.0341 1.0727 1.0649 1.0760 1.1032 1.0905 1.0981 1.1031 1.1034 1.1017 1.0915 1.1050 1.0915 1.0660 0.0038 0.0040 0.0053 0.0122 0.0219 0.0168 0.0275 0.0459 0.0465 0.0398 0.0554 0.1260 0.1174 0.1753 0.1946 0.1915 0.2956 0.2749 0.1897 0.1845 0.1868 0.3189 0.5283 0.4566 0.6840 0.9535 1.0084 1.1012 1.5791 0.8031 1.0813 1.4703 1.7239 1.2092 1.5425 1.6791 1.2008 1.3829 0.8405 0.9821 1.2060 0.9761 1.1676 0.8785 2.5511 1.1434 1.2008 3.4933 1.5198 1.8001 1.6322 1.4753 0.9221 1.0186 1.8268 1.1687 1.3213 1.2482 1.2042 1.4039 1.6151 1.4585 1.3656 1.8530 2.0291 1.4316 1.6853 1.5421 3.2999 1.3704 1.6229 7.8161 4.0732 1.3587 1.5818 1.3339 1.3592 1.3364 1.3904 1.3720 1.3903 4.5952 11.4657 10.4935 12.6842 14.8839 5.3610 5.6661 5.4173 5.7584 5.7531 5.8347 6.1027 6.0718 6.1862 6.2193 6.2823 6.3003 6.3054 6.3917 6.4823 8.0390 2.9365 3.6290 4.4492 2.1262 4.9482 2.2066 3.9484 2.1043 0.7277 2.5391 3.0920 3.2141 1.7728 5.8226 0.6574 1.7175 4.4528 26.9424 10.5816 53.4389 77.9790 4.8672 1.8060 9.1652 8.2638 0.6227 31.2369 5.0729 10.0723 2.2972 10.0570 3.9489 16.2818 1.8562 18.1397 15.6427 42.9964 22.1418 5.8952 23.3416 18.7931 20.7056 10.2723 16.7707 56.4851 14.5175 17.5135 126.7157 8.7566 34.9195 13.7153 185.6587 23.6098 33.2683 2.7976 21.0190 1.0504 6.2565 31.9111 57.8210 75.1600 165.6735 26.3966 1.8344 69.4466 21.8804 13.9776 51.7981 165.9851 69.1845 5.0044 75.2652 46.1943 24.3280 13.5143 10.0412 12.2335 19.3432 16.9288 22.5437 46.8347 65.0891 252.0083 96.1692 39.4424 3.2833 41.3779 14.4586 94.6761 1.0341 46.9234 31.6638 43.6578 20.2184 35.2188 15.7900 41.1589 25.6953 7.3989 15.0874 3.8195 52.5025 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.08 -0.01 -0.10 -0.03 -0.06 0.17 -0.05 0.05 0.06 -0.05 0.05 -0.16 -0.01 -0.01 0.07 0.00 -0.02 0.01 -0.01 0.00 0.05 -0.01 0.00 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