Gaussian 09 GINC-KIMIK2064 CBGUSER 000135298 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 248.15009999999984 0 1 AuxInfo=1/0/N:15,16,12,13,14,18,7,8,9,19,17,10,11,6,5,4,3,1,2/E:(1,2)(3,4)(7,8)(12,13)(18,19)/CRV:1.3,2.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:33O1O1O1O1NNCCCC3C3CCCC3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s1s5s7;s2s5s8;s7;s8;s9;s12;s13s15;s3s6s9;s14;s4s6s18;s7;s8;s9;s12;s12;s13;s13;s14;s14;s15;s16;s18;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16135.inp" -scrdir="/scratch/" chk=000135298.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000135298 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 16 16 16 16 14 14 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 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 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 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 (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 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 12 12 12 13 13 13 14 14 14 15 15 16 18 18 18 10 11 17 19 9 10 11 17 19 33 8 10 12 20 11 13 21 14 17 22 15 23 24 16 25 26 18 27 28 16 29 30 19 31 32 1.2217 1.2225 1.2309 1.2308 1.4494 1.3826 1.3813 1.3945 1.3915 1.0164 1.5325 1.5146 1.5251 1.1004 1.5143 1.5375 1.0957 1.5204 1.5182 1.0969 1.4937 1.0975 1.0961 1.4937 1.098 1.0975 1.5178 1.0962 1.0965 1.3365 1.0864 1.0866 1.5101 1.0954 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 17 17 19 8 8 8 10 10 12 7 7 7 11 11 13 5 5 5 14 14 17 1 1 5 2 2 5 7 7 7 15 15 23 8 8 8 16 16 25 9 9 9 18 18 27 12 12 16 13 13 15 3 3 6 14 14 14 19 19 31 4 4 6 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 10 11 11 19 33 33 10 12 20 12 20 20 11 13 21 13 21 21 14 17 22 17 22 22 5 7 7 5 8 8 15 23 24 23 24 24 16 25 26 25 26 26 18 27 28 27 28 28 16 29 29 15 30 30 6 9 9 19 31 32 31 32 32 6 18 18 122.9395 123.9061 113.1392 128.4746 115.7406 115.7842 102.862 116.2721 109.0657 115.3283 104.5677 108.0149 102.0572 115.0295 110.2063 108.3482 109.9874 110.8032 111.251 107.912 109.3211 111.2401 109.9477 107.0475 127.9503 125.7534 106.1907 128.3679 124.5051 106.9893 114.9305 108.7538 110.4451 107.1194 108.752 106.4575 115.3966 111.1832 108.142 107.6175 108.4832 105.5454 109.3953 111.8171 110.3055 108.5373 109.8821 106.8532 123.7972 117.2813 118.9181 123.9499 117.191 118.8585 122.2917 122.8045 114.7776 111.4679 109.6283 110.8927 108.523 108.0989 108.1342 122.9137 121.424 115.6032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 10 10 10 11 11 11 9 9 11 11 9 9 10 10 19 19 33 33 17 17 33 33 10 10 10 12 12 12 20 20 20 8 8 12 12 20 20 8 8 8 10 10 10 20 20 20 7 7 13 13 21 21 7 7 7 11 11 11 21 21 21 5 5 5 17 17 17 22 22 22 5 5 14 14 22 22 7 7 23 23 24 24 8 8 25 25 26 26 9 9 9 27 27 27 28 28 28 12 12 29 29 14 14 31 31 32 32 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 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 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 18 18 9 9 9 9 9 9 10 10 10 10 11 11 11 11 17 17 17 17 19 19 19 19 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 16 16 16 16 19 19 19 19 19 19 14 17 22 14 17 22 1 7 1 7 2 8 2 8 3 9 3 9 4 18 4 18 11 13 21 11 13 21 11 13 21 1 5 1 5 1 5 15 23 24 15 23 24 15 23 24 2 5 2 5 2 5 16 25 26 16 25 26 16 25 26 18 27 28 18 27 28 18 27 28 3 6 3 6 3 6 16 29 16 29 16 29 15 30 15 30 15 30 19 31 32 19 31 32 19 31 32 13 30 13 30 4 6 4 6 4 6 121.4711 -116.2386 -0.1468 -57.0142 65.2762 -178.632 -5.821 170.577 172.8119 -10.7901 -5.8245 170.0121 175.558 -8.6054 178.2389 2.2172 -2.0789 -178.1006 -178.2757 -1.0396 2.0422 179.2783 -28.8318 88.2326 -145.6436 -155.8505 -38.7861 87.3376 81.7709 -161.1647 -35.0409 -158.4669 25.0329 -30.8496 152.6502 87.6089 -88.8913 29.8994 -90.1427 153.3779 -90.6501 149.3077 32.8284 152.8279 32.7857 -83.6936 -160.2937 23.6671 77.9275 -98.1118 -43.3239 140.6369 27.7251 -95.184 149.384 141.1624 18.2534 -97.1787 -98.0911 138.9999 23.5678 178.6599 58.3955 -60.3622 58.3151 -61.9493 179.293 -60.088 179.6476 60.8899 30.6544 -153.3466 152.9515 -31.0496 -86.914 89.0849 -10.6003 170.0797 110.3403 -68.9797 -134.9751 45.705 -8.8176 171.467 115.9644 -63.7509 -130.2927 49.9919 -57.1132 -177.2909 63.3793 65.1371 -55.0406 -174.3704 -178.3479 61.4745 -57.8553 -0.0103 179.7006 179.2992 -0.9899 -153.8672 28.8519 -33.0407 149.6783 84.0137 -93.2673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 9162 LenP2D= 30449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.32D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00223 0.00594 0.00671 0.00871 0.01029 0.01267 0.01349 0.01442 0.01498 0.01783 0.01867 0.02044 0.02507 0.02755 0.03064 0.03187 0.03498 0.03669 0.04013 0.04097 0.04270 0.04510 0.04728 0.05073 0.05313 0.05555 0.05739 0.05806 0.05987 0.06088 0.07032 0.07288 0.07859 0.08688 0.08894 0.09412 0.09671 0.09834 0.10856 0.11633 0.12352 0.15296 0.15821 0.15964 0.16047 0.16523 0.19110 0.19712 0.20686 0.21648 0.23260 0.23695 0.23956 0.24507 0.24776 0.25024 0.25123 0.26416 0.27785 0.28840 0.29136 0.29536 0.29710 0.29975 0.30815 0.31364 0.32060 0.33263 0.33671 0.33888 0.33938 0.34038 0.34049 0.34085 0.34116 0.34159 0.34210 0.34230 0.34779 0.35213 0.35553 0.39197 0.43539 0.43880 0.44990 0.45117 0.47175 0.55953 0.87959 0.89523 0.92289 0.94588 RFO step: Lambda=-9.86500140D-08. 1 2 3 0.00152340 0.00000143 0.00000000 0.00000092 0.00000028 0.00000028 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.36734 2.36923 2.37183 2.37467 2.76583 2.68585 2.68209 2.65980 2.67873 1.94317 2.94498 2.89954 2.92582 2.09765 2.89681 2.95104 2.08180 2.92010 2.92364 2.10014 2.86176 2.09244 2.09670 2.86314 2.09984 2.08786 2.91446 2.08549 2.08629 2.56338 2.07538 2.07449 2.88075 2.08313 2.09608 2.13875 2.17344 1.96568 2.24157 2.01981 2.02180 1.80492 2.06179 1.86860 2.01110 1.80738 1.88932 1.80700 1.98418 1.95195 1.89245 1.92289 1.90245 1.98492 1.90401 1.83583 1.95722 1.90871 1.86557 2.16526 2.24965 1.86741 2.17017 2.24405 1.86660 2.00066 1.91558 1.89077 1.89503 1.91968 1.83493 1.96285 1.91703 1.89643 1.90145 1.93650 1.84598 1.91603 1.90970 1.90511 1.92897 1.91873 1.88489 2.17258 2.02420 2.08640 2.15019 2.04159 2.09093 2.11559 2.15717 2.00985 1.97356 1.94849 1.92986 1.87062 1.87552 1.86040 2.09412 2.16921 2.01973 2.19049 -1.89360 0.10239 -1.07005 1.12905 3.12504 -0.20186 2.89862 3.04584 -0.13686 0.02164 3.09485 3.05464 -0.15533 3.13365 0.02728 -0.00810 -3.11447 -3.12522 -0.00060 0.01652 3.14115 -0.43780 1.61173 -2.50766 -2.68293 -0.63340 1.53039 1.46428 -2.76938 -0.60558 -2.82410 0.36125 -0.54809 2.63726 1.51165 -1.58618 0.21359 -1.92411 2.36446 -1.93086 2.21462 0.22001 2.33905 0.20134 -1.79326 -2.84141 0.37242 1.32913 -1.74024 -0.75155 2.46227 0.72984 -1.39090 2.88066 2.72916 0.60842 -1.40321 -1.46053 2.70191 0.69028 3.13115 1.01141 -1.04781 0.96045 -1.15929 3.06468 -1.10580 3.05765 0.99843 0.44605 -2.73171 2.66102 -0.51674 -1.53056 1.57486 0.10812 -3.03231 2.25691 -0.88352 -2.02716 1.11560 -0.45651 2.71822 1.67308 -1.43537 -2.58475 0.58999 -0.94001 -3.05114 1.16394 1.16813 -0.94300 -3.01110 -3.03598 1.13608 -0.93202 0.02504 3.13260 -3.11775 -0.01020 -2.69036 0.46902 -0.53565 2.62373 1.45822 -1.66558 -0.00002 -0.00005 0.00008 -0.00001 0.00006 -0.00004 0.00004 -0.00007 0.00004 0.00001 0.00001 0.00006 0.00000 0.00000 0.00007 -0.00001 0.00000 -0.00004 0.00006 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00003 0.00002 0.00002 0.00000 0.00002 0.00001 0.00000 0.00004 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00005 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00006 -0.00006 0.00009 -0.00006 0.00007 -0.00013 0.00007 -0.00022 0.00005 0.00001 0.00001 0.00004 0.00012 -0.00002 0.00004 0.00001 -0.00001 -0.00001 0.00005 -0.00008 -0.00006 0.00001 -0.00002 -0.00008 -0.00001 0.00007 0.00002 0.00004 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00005 -0.00023 0.00009 0.00003 0.00006 -0.00009 0.00008 -0.00010 0.00020 -0.00001 -0.00001 -0.00011 0.00000 0.00018 0.00002 0.00008 -0.00006 -0.00022 -0.00028 -0.00004 0.00002 0.00017 0.00015 0.00000 0.00012 -0.00012 0.00001 0.00000 0.00005 -0.00007 0.00004 -0.00012 0.00005 -0.00002 0.00000 0.00004 0.00003 0.00016 -0.00012 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0.00037 0.00035 0.00026 0.00029 0.00028 0.00012 0.00016 0.00015 -0.00030 -0.00018 -0.00019 -0.00007 0.00020 0.00037 0.00004 0.00021 0.00006 0.00024 0.00003 -0.00003 0.00005 0.00001 0.00016 -0.00007 0.00004 -0.00005 0.00006 0.00002 -0.00002 0.00016 0.00000 0.00001 0.00018 -0.00006 0.00002 -0.00013 0.00015 0.00004 0.00003 0.00001 0.00001 0.00005 0.00002 0.00004 0.00003 0.00003 0.00000 0.00004 0.00001 -0.00001 0.00006 0.00001 -0.00001 0.00008 -0.00006 0.00001 0.00003 -0.00002 -0.00002 -0.00001 0.00000 -0.00016 0.00003 -0.00001 0.00014 -0.00003 -0.00005 0.00004 0.00003 -0.00008 0.00008 0.00004 -0.00008 -0.00005 0.00006 0.00008 -0.00007 -0.00008 0.00006 0.00001 -0.00017 0.00015 0.00001 0.00000 0.00002 -0.00004 0.00012 -0.00006 -0.00004 -0.00002 -0.00004 0.00009 0.00000 0.00003 -0.00006 0.00010 -0.00003 -0.00001 -0.00003 -0.00006 0.00003 -0.00002 0.00000 0.00002 -0.00007 0.00007 0.00000 0.00001 -0.00005 0.00005 -0.00008 0.00002 0.00007 -0.00006 -0.00002 0.00009 -0.00003 0.00009 -0.00006 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0.00003 -0.00001 0.00020 0.00013 -0.00001 0.00022 -0.00005 0.00001 -0.00013 0.00020 -0.00004 -0.00003 0.00002 -0.00001 -0.00003 0.00001 0.00011 0.00005 0.00007 -0.00001 0.00005 0.00002 -0.00002 0.00008 0.00001 -0.00002 0.00013 -0.00030 0.00009 0.00006 0.00004 -0.00010 0.00006 -0.00011 0.00004 0.00001 -0.00002 0.00003 -0.00003 0.00014 0.00006 0.00011 -0.00013 -0.00014 -0.00024 -0.00012 -0.00003 0.00023 0.00023 -0.00007 0.00004 -0.00006 0.00002 -0.00017 0.00020 -0.00006 0.00004 -0.00010 0.00002 0.00010 -0.00006 -0.00001 0.00001 0.00012 -0.00003 0.00017 -0.00007 -0.00021 0.00035 -0.00010 0.00001 -0.00026 -0.00002 0.00002 0.00005 0.00003 -0.00008 -0.00011 0.00022 -0.00010 0.00008 -0.00028 0.00021 -0.00006 -0.00015 0.00020 -0.00001 -0.00009 0.00012 -0.00005 0.00009 -0.00005 -0.00096 -0.00093 -0.00108 -0.00176 -0.00173 -0.00189 -0.00015 -0.00035 0.00059 0.00040 0.00073 0.00046 0.00000 -0.00027 -0.00006 -0.00009 -0.00051 -0.00054 -0.00060 -0.00101 -0.00015 -0.00056 0.00017 0.00035 0.00032 0.00018 0.00036 0.00032 0.00018 0.00036 0.00033 -0.00052 -0.00031 -0.00060 -0.00039 -0.00057 -0.00037 -0.00075 -0.00084 -0.00079 -0.00076 -0.00085 -0.00080 -0.00076 -0.00084 -0.00079 -0.00027 0.00005 -0.00046 -0.00015 -0.00028 0.00003 0.00008 -0.00023 -0.00002 0.00019 -0.00012 0.00009 0.00002 -0.00029 -0.00009 -0.00136 -0.00119 -0.00116 -0.00119 -0.00102 -0.00099 -0.00139 -0.00122 -0.00120 0.00140 0.00143 0.00116 0.00120 0.00153 0.00157 0.00081 0.00060 0.00079 0.00058 0.00081 0.00060 0.00004 -0.00022 0.00032 0.00007 0.00012 -0.00013 0.00013 0.00029 0.00011 0.00007 0.00023 0.00005 -0.00009 0.00008 -0.00011 -0.00047 -0.00021 -0.00025 0.00001 0.00042 0.00085 0.00018 0.00061 0.00027 0.00070 2.36730 2.36915 2.37197 2.37463 2.76606 2.68566 2.68220 2.65952 2.67884 1.94320 2.94497 2.89974 2.92594 2.09764 2.89703 2.95098 2.08180 2.91997 2.92384 2.10010 2.86172 2.09246 2.09669 2.86311 2.09985 2.08797 2.91451 2.08557 2.08628 2.56344 2.07541 2.07448 2.88084 2.08314 2.09606 2.13888 2.17315 1.96577 2.24163 2.01985 2.02170 1.80498 2.06168 1.86864 2.01112 1.80736 1.88934 1.80697 1.98432 1.95201 1.89256 1.92276 1.90231 1.98469 1.90388 1.83580 1.95745 1.90894 1.86550 2.16530 2.24959 1.86743 2.17000 2.24425 1.86655 2.00071 1.91548 1.89079 1.89513 1.91962 1.83493 1.96287 1.91715 1.89639 1.90162 1.93643 1.84577 1.91638 1.90960 1.90513 1.92870 1.91871 1.88491 2.17263 2.02424 2.08632 2.15008 2.04181 2.09083 2.11567 2.15688 2.01006 1.97350 1.94834 1.93006 1.87061 1.87543 1.86051 2.09407 2.16930 2.01967 2.18953 -1.89453 0.10131 -1.07181 1.12732 3.12315 -0.20201 2.89827 3.04643 -0.13647 0.02237 3.09531 3.05465 -0.15560 3.13358 0.02719 -0.00861 -3.11500 -3.12583 -0.00161 0.01637 3.14059 -0.43763 1.61209 -2.50734 -2.68276 -0.63304 1.53072 1.46446 -2.76901 -0.60525 -2.82462 0.36094 -0.54869 2.63687 1.51107 -1.58655 0.21284 -1.92495 2.36367 -1.93162 2.21377 0.21921 2.33829 0.20050 -1.79406 -2.84167 0.37246 1.32867 -1.74038 -0.75183 2.46230 0.72993 -1.39112 2.88063 2.72935 0.60830 -1.40313 -1.46052 2.70162 0.69019 3.12979 1.01022 -1.04897 0.95926 -1.16031 3.06368 -1.10719 3.05643 0.99724 0.44746 -2.73027 2.66219 -0.51554 -1.52903 1.57643 0.10893 -3.03171 2.25770 -0.88294 -2.02635 1.11619 -0.45648 2.71801 1.67340 -1.43530 -2.58462 0.58986 -0.93988 -3.05084 1.16406 1.16819 -0.94277 -3.01105 -3.03607 1.13616 -0.93213 0.02457 3.13239 -3.11801 -0.01019 -2.68994 0.46987 -0.53547 2.62434 1.45849 -1.66489 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000016 0.007124 0.001523 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.970168e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 12 12 12 13 13 13 14 14 14 15 15 16 18 18 18 10 11 17 19 9 10 11 17 19 33 8 10 12 20 11 13 21 14 17 22 15 23 24 16 25 26 18 27 28 16 29 30 19 31 32 1.2527 1.2537 1.2551 1.2566 1.4636 1.4213 1.4193 1.4075 1.4175 1.0283 1.5584 1.5344 1.5483 1.11 1.5329 1.5616 1.1016 1.5453 1.5471 1.1113 1.5144 1.1073 1.1095 1.5151 1.1112 1.1048 1.5423 1.1036 1.104 1.3565 1.0982 1.0978 1.5244 1.1023 1.1092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 9 9 10 17 17 19 8 8 8 10 10 12 7 7 7 11 11 13 5 5 5 14 14 17 1 1 5 2 2 5 7 7 7 15 15 23 8 8 8 16 16 25 9 9 9 18 18 27 12 12 16 13 13 15 3 3 6 14 14 14 19 19 31 4 4 6 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 10 11 11 19 33 33 10 12 20 12 20 20 11 13 21 13 21 21 14 17 22 17 22 22 5 7 7 5 8 8 15 23 24 23 24 24 16 25 26 25 26 26 18 27 28 27 28 28 16 29 29 15 30 30 6 9 9 19 31 32 31 32 32 6 18 18 122.5412 124.529 112.6249 128.4326 115.7266 115.8408 103.4141 118.1318 107.0631 115.2276 103.5552 108.2498 103.5334 113.6853 111.8388 108.4294 110.1737 109.0026 113.7278 109.0916 105.1853 112.1403 109.361 106.8893 124.0605 128.8955 106.9947 124.3415 128.5747 106.9484 114.6297 109.7547 108.3331 108.577 109.9896 105.134 112.4631 109.8375 108.6573 108.9449 110.9534 105.7668 109.7803 109.4178 109.155 110.5216 109.9352 107.9964 124.4799 115.9783 119.5417 123.1969 116.9746 119.8015 121.2144 123.5965 115.1561 113.0768 111.6405 110.5727 107.1785 107.4595 106.5928 119.984 124.2864 115.7218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 10 10 10 11 11 11 9 9 11 11 9 9 10 10 19 19 33 33 17 17 33 33 10 10 10 12 12 12 20 20 20 8 8 12 12 20 20 8 8 8 10 10 10 20 20 20 7 7 13 13 21 21 7 7 7 11 11 11 21 21 21 5 5 5 17 17 17 22 22 22 5 5 14 14 22 22 7 7 23 23 24 24 8 8 25 25 26 26 9 9 9 27 27 27 28 28 28 12 12 29 29 14 14 31 31 32 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 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 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 18 9 9 9 9 9 9 10 10 10 10 11 11 11 11 17 17 17 17 19 19 19 19 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 16 16 16 16 19 19 19 19 19 14 17 22 14 17 22 1 7 1 7 2 8 2 8 3 9 3 9 4 18 4 18 11 13 21 11 13 21 11 13 21 1 5 1 5 1 5 15 23 24 15 23 24 15 23 24 2 5 2 5 2 5 16 25 26 16 25 26 16 25 26 18 27 28 18 27 28 18 27 28 3 6 3 6 3 6 16 29 16 29 16 29 15 30 15 30 15 30 19 31 32 19 31 32 19 31 32 13 30 13 30 4 6 4 6 4 125.5058 -108.4951 5.8668 -61.3092 64.6898 179.0517 -11.5658 166.0786 174.5139 -7.8417 1.2399 177.3218 175.0182 -8.8998 179.5447 1.563 -0.4642 -178.4458 -179.0621 -0.0343 0.9468 179.9746 -25.0841 92.3455 -143.6782 -153.7207 -36.2911 87.6851 83.8968 -158.6736 -34.6973 -161.8092 20.6982 -31.4033 151.1041 86.6109 -90.8816 12.2378 -110.2437 135.4737 -110.6304 126.8882 12.6056 134.0176 11.5362 -102.7464 -162.8005 21.3378 76.1534 -99.7083 -43.0608 141.0776 41.8169 -79.6924 165.0494 156.3693 34.86 -80.3982 -83.6824 154.8083 39.5501 179.4015 57.9497 -60.035 55.0295 -66.4223 175.593 -63.3575 175.1906 57.2059 25.5571 -156.5153 152.4654 -29.607 -87.6946 90.2331 6.1946 -173.7385 129.3112 -50.6219 -116.1478 63.9191 -26.1563 155.7427 95.8605 -82.2405 -148.095 33.804 -53.8586 -174.8173 66.6891 66.9288 -54.0299 -172.5235 -173.9487 65.0927 -53.401 1.435 179.4846 -178.6342 -0.5845 -154.1462 26.873 -30.6908 150.3284 83.5499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.15009999999984 AuxInfo=1/0/N:15,16,12,13,14,18,7,8,9,19,17,10,11,6,5,4,3,1,2/E:(1,2)(3,4)(7,8)(12,13)(18,19)/CRV:1.3,2.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:33O1O1O1O1NNCCCC3C3CCCC3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s1s5s7;s2s5s8;s7;s8;s9;s12;s13s15;s3s6s9;s14;s4s6s18;s7;s8;s9;s12;s12;s13;s13;s14;s14;s15;s16;s18;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.624120 0.000000 4.111918 3.342723 0.000000 6.915914 5.549091 4.604569 0.000000 2.341305 2.344999 2.727382 5.469472 0.000000 5.180355 3.918509 2.300866 2.304819 3.622218 0.000000 2.439062 3.534048 4.254416 7.771046 2.318066 5.796433 0.000000 3.545937 2.425957 4.351106 7.438669 2.328856 5.604700 1.532471 0.000000 2.935002 2.960770 2.417625 4.141257 1.449354 2.454408 3.716140 3.728887 0.000000 1.221713 3.487993 3.547175 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5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13247 0.85920 0.97533 0.83649 1.29387 1.05006 1.05632 0.42610 0.29121 0.25921 1.13246 0.85918 0.97293 0.84703 1.25563 1.06368 1.08310 0.34648 0.30512 0.31248 1.13249 0.85916 0.97577 0.84851 1.28034 1.02030 1.08981 0.41004 0.29422 0.27661 1.13249 0.85918 0.97635 0.84181 1.06569 1.09777 1.22792 0.20715 0.36904 0.41408 1.15915 0.83090 0.82746 0.69035 0.98633 1.07291 1.06806 0.09881 0.22094 0.19494 1.15919 0.83101 0.83803 0.69688 0.99932 1.08926 1.04689 0.09194 0.33166 0.24529 1.17420 0.81400 0.71999 0.61547 0.88210 0.89140 0.89938 0.07321 0.08451 0.11252 1.17421 0.81401 0.71934 0.63763 0.86789 0.86751 0.93501 0.05874 -0.01017 0.21385 1.17421 0.81406 0.73370 0.57230 0.78683 0.94582 0.92610 0.00272 0.10344 0.09326 1.17448 0.81396 0.79483 0.23620 0.89409 0.78643 0.83639 0.12322 0.12990 0.08613 1.17446 0.81390 0.79408 0.22694 0.93844 0.79350 0.78892 0.07650 0.11100 0.11981 1.17418 0.81421 0.72426 0.65302 0.87271 0.91526 0.92338 0.10881 0.15883 0.13547 1.17421 0.81416 0.72640 0.64635 0.90343 0.89127 0.90612 0.13418 0.15780 0.13006 1.17418 0.81421 0.71929 0.63683 0.88363 0.88284 0.94013 0.08454 0.09985 0.23226 1.17441 0.81416 0.75216 0.48473 0.87906 0.91310 0.81376 0.16528 -0.00628 0.19582 1.17439 0.81416 0.75018 0.49100 0.85266 0.94464 0.81442 0.09928 0.09130 0.18862 1.17450 0.81401 0.79576 0.22637 0.85839 0.78539 0.85668 0.09795 0.12486 0.10845 1.17417 0.81417 0.72680 0.62820 0.87592 0.94401 0.89919 0.05113 0.24923 0.14400 1.17452 0.81411 0.79740 0.22846 0.88644 0.76802 0.84212 0.05412 0.15217 0.15100 0.51262 0.19036 0.51656 0.19289 0.50865 0.18446 0.51488 0.26062 0.51047 0.23630 0.51555 0.25672 0.51418 0.24089 0.51181 0.20932 0.51526 0.23772 0.52027 0.25954 0.51998 0.26043 0.51028 0.22414 0.51188 0.23521 0.48706 0.15886 3.2985 -1.2167 -1.5693 3.8501 -117.1287 -114.0511 -113.9470 -5.3317 5.1449 6.0274 -2.0865 0.9912 1.0953 -5.3317 5.1449 6.0274 151.1582 -11.7369 1.5511 3.2691 37.0636 19.4003 -12.0309 -3.4086 -3.4028 7.8557 -6024.9442 -881.5730 -716.5587 -160.0877 -205.2287 -16.2426 10.9186 28.3637 3.4541 -972.2007 -917.9067 -289.5366 15.6470 22.7581 -2.8876 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 0 248.15009999999984 AuxInfo=1/0/N:15,16,12,13,14,18,7,8,9,19,17,10,11,6,5,4,3,1,2/E:(1,2)(3,4)(7,8)(12,13)(18,19)/CRV:1.3,2.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:33O1O1O1O1NNCCCC3C3CCCC3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s1s5s7;s2s5s8;s7;s8;s9;s12;s13s15;s3s6s9;s14;s4s6s18;s7;s8;s9;s12;s12;s13;s13;s14;s14;s15;s16;s18;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.684736 0.000000 4.091552 3.387264 0.000000 6.914792 5.689747 4.635281 0.000000 2.363015 2.365153 2.792359 5.579673 0.000000 5.135354 4.021888 2.321083 2.317088 3.695202 0.000000 2.517443 3.643184 4.246853 7.907134 2.376801 5.862545 0.000000 3.640422 2.513657 4.333477 7.638015 2.373342 5.711847 1.558418 0.000000 2.925692 2.961199 2.473438 4.215937 1.463616 2.495189 3.774925 3.795213 0.000000 1.252740 3.556041 3.554343 6.729503 1.421292 4.803986 1.534372 2.427429 2.529856 0.000000 3.552928 1.253744 3.231016 6.133190 1.419303 4.267484 2.428293 1.532925 2.551771 2.363587 0.000000 3.076813 5.038781 5.720133 9.280229 3.735387 7.303192 1.548276 2.664799 5.075341 2.603174 3.839533 0.000000 4.338416 3.216753 5.655722 8.307107 3.266783 6.657411 2.612009 1.561621 4.568991 3.302672 2.510395 3.043573 0.000000 4.059794 3.191123 3.710845 3.713510 2.519943 2.818121 4.831783 4.505232 1.545251 3.677997 3.183038 6.030641 4.851535 0.000000 4.207451 5.343780 6.779438 10.010104 4.487220 8.172797 2.577748 2.928906 5.866640 3.632640 4.287119 1.514376 2.527083 6.522155 0.000000 4.691025 4.683260 6.764886 9.634772 4.334713 7.935260 2.944925 2.557789 5.692269 3.891428 3.833773 2.541505 1.515110 6.082944 1.356484 0.000000 3.932823 3.183760 1.255120 3.650893 2.452963 1.407503 4.486692 4.457287 1.547122 3.487141 3.120719 5.936481 5.529932 2.565809 6.867496 6.726303 0.000000 5.065838 4.465934 4.220982 2.461960 3.852966 2.491773 6.203512 5.985599 2.525745 4.925163 4.603316 7.409249 6.393763 1.542266 7.996179 7.610517 2.966410 0.000000 5.698040 4.643317 3.661586 1.256622 4.333386 1.417522 6.669266 6.442091 2.960717 5.479529 4.959774 8.028239 7.125462 2.558426 8.763049 8.421438 2.543777 1.524429 0.000000 2.941596 3.923774 3.880810 8.020087 2.817985 5.826151 1.110028 2.162408 4.078037 2.094005 2.835725 2.169271 3.507971 5.334679 3.377715 3.852417 4.422405 6.593162 6.823248 0.000000 4.545120 2.794602 4.629528 8.203797 3.241908 6.205869 2.218010 1.101639 4.596215 3.336826 2.174453 3.174523 2.184627 5.341847 3.365168 2.995091 4.973255 6.776659 7.059700 2.376878 0.000000 2.404425 4.009726 2.951452 4.525847 2.056552 2.976154 3.996333 4.396416 1.111348 2.525041 3.402208 5.101157 5.139303 2.182095 6.024862 6.054286 2.151216 2.788016 3.326537 4.291804 5.268401 0.000000 3.775216 5.711888 6.101967 10.003024 4.520268 7.914279 2.186800 3.320722 5.847808 3.374529 4.554206 1.107270 3.885360 6.934039 2.141911 3.283676 6.514716 8.275188 8.765698 2.279931 3.521034 5.854316 0.000000 2.581633 5.617254 5.945554 9.262250 3.913440 7.378201 2.169994 3.462599 5.068578 2.586775 4.373241 1.109524 3.747718 6.024429 2.161748 3.232524 6.051065 7.300872 8.012308 2.783886 4.142059 4.860944 1.760279 0.000000 4.087374 3.222896 5.640512 7.731881 3.011553 6.289908 3.028757 2.202528 4.102265 3.198206 2.566199 3.510263 1.111188 4.128030 3.081160 2.150225 5.274056 5.651175 6.559788 4.033452 3.070172 4.626741 4.508760 3.931202 0.000000 5.356892 3.205431 6.110526 8.565386 3.965827 7.012152 3.532197 2.182488 5.168760 4.256436 2.908847 4.027654 1.104848 5.272467 3.373345 2.171058 5.990437 6.788565 7.451535 4.275951 2.381031 5.888707 4.749722 4.813783 1.767091 0.000000 4.740969 2.521666 3.874555 3.913508 2.766581 3.054942 4.971716 4.300819 2.177065 4.096560 2.902277 6.240631 4.574375 1.103596 6.580517 5.952515 2.858291 2.188570 2.878034 5.465142 5.004590 3.091702 7.128879 6.416759 3.926461 4.772033 0.000000 3.910597 3.710774 4.583871 4.588925 2.778369 3.875906 4.822192 4.560238 2.173985 3.658063 3.494858 5.799433 4.600405 1.104018 6.139496 5.685218 3.510615 2.181404 3.502885 5.514151 5.519204 2.486441 6.794606 5.688038 3.702637 5.100926 1.785957 0.000000 4.979724 6.435280 7.800976 11.049068 5.535632 9.222974 3.562471 4.011458 6.885824 4.580280 5.385171 2.226320 3.518781 7.532690 1.098244 2.124913 7.910096 8.987108 9.798487 4.253609 4.351903 6.960119 2.505097 2.606934 4.027061 4.259515 7.627498 7.080794 0.000000 5.700362 5.428346 7.776001 10.425545 5.308409 8.837393 4.041854 3.524906 6.612109 4.944651 4.727629 3.529623 2.238202 6.832934 2.127281 1.097775 7.684899 8.355974 9.237996 4.927413 3.836861 7.000438 4.177113 4.144858 2.723798 2.478584 6.628343 6.354063 2.443592 0.000000 5.992829 4.988942 5.202066 2.617133 4.700798 3.339843 7.029739 6.658057 3.498760 5.813373 5.282441 8.196353 6.875286 2.201748 8.635209 8.120103 3.957683 1.102347 2.128777 7.497537 7.441523 3.818694 9.114475 8.107021 6.053408 7.157869 2.515834 2.576420 9.614388 8.762146 0.000000 4.869959 5.273544 4.606587 2.920710 4.191958 3.019793 6.427430 6.457183 2.832759 5.008606 5.191610 7.510902 6.868352 2.193433 8.184097 7.944362 3.399486 1.109197 2.137486 6.823524 7.326002 2.639548 8.371054 7.240505 6.085500 7.399360 3.106825 2.489850 9.114628 8.717368 1.773084 0.000000 5.902258 4.598728 2.508640 2.499103 4.493018 1.028281 6.502597 6.350239 3.423515 5.553727 4.938621 7.977968 7.407360 3.826648 8.906744 8.695299 2.072417 3.416435 2.082640 6.316170 6.710119 3.868127 8.493252 8.102641 7.136257 7.708120 3.947204 4.896949 9.960300 9.614452 4.158311 3.907201 0.000000 0.9386406 0.2105158 0.2036377 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= 214 214 214 214 214 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 9087 LenP2D= 30038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.54D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 211 212 212 213 213 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -912.586190659624 -912.224080684521 0.362109975104 -912.930843489134 -0.706762804613 -913.064670014159 -0.133826525025 -913.071011855277 -0.006341841118 -913.072718708106 -0.001706852829 -913.072954976847 -0.000236268741 -913.072984151381 -0.000029174534 -913.072986849852 -0.000002698471 -913.073209890670 -0.000223040819 -913.073208939200 0.000000951470 -913.073210493770 -0.000001554570 -913.073210521243 -0.000000027473 -913.073210558173 -0.000000036930 -913.073210559712 -0.000000001539 -913.073210559803 -0.000000000091 -913.073210559857 -0.000000000054 -913.073210559854 0.000000000003 -913.073210560 18 9.101848474085e+02 -5.100603431655e+03 1.793367718842e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.29773452e+00 -4.78697657e-01 -6.17393673e-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 8 8 8 8 7 7 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 -0.012664372 0.026747138 -0.038332365 -0.038029909 -0.026339500 0.021325443 0.008527762 0.019925038 0.027896896 -0.039322823 -0.004493577 0.009355525 -0.024810750 0.003575490 -0.017623435 -0.002961365 0.003354181 0.009919820 0.012675448 -0.000698855 -0.003659442 0.004522267 0.009689935 0.009925738 0.001366774 -0.010712744 0.005840392 0.027128283 -0.003570947 0.022895789 0.036015294 0.003424102 0.003212022 0.004251405 0.004258094 0.001234983 0.002545992 -0.009203278 0.000698615 0.001001338 -0.008136825 -0.009127619 0.004413997 0.006967691 -0.004193944 0.000253489 -0.008420391 0.000006095 -0.008835557 -0.006728468 -0.017419958 0.003521472 -0.005099007 -0.000095011 0.020768309 -0.003676249 -0.020533229 -0.001415862 0.002825186 0.004982657 0.000443255 -0.003666298 0.003482421 0.005116598 0.005305165 -0.005486571 0.004520452 0.005901901 0.004609726 -0.002767207 0.006917736 -0.003001369 -0.007165530 -0.003488070 -0.003150504 -0.001491290 -0.005612815 0.003296631 0.003311482 -0.000891306 0.005931989 0.004096635 0.000253778 -0.004157570 0.006226580 0.002810579 -0.004235371 0.002085085 -0.007678712 -0.002360961 -0.005684467 -0.001420342 -0.002199439 -0.001871235 0.004036490 -0.006880341 -0.005771545 0.003844877 0.007842386 0.039322823 0.012157321 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -913.091615632990 -913.091633635099 -0.000018002109 -913.091633287548 0.000000347551 -913.091633739729 -0.000000452181 -913.091633787415 -0.000000047686 -913.091633790478 -0.000000003063 -913.091633790725 -0.000000000247 -913.091633790783 -0.000000000057 -913.091633790789 -0.000000000006 -913.091633791 9 9.088698768508e+02 -5.040991077702e+03 1.764488365343e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.777648 -18.775507 -18.773762 -18.771201 -14.073694 -14.067028 -10.041307 -10.038326 -10.033252 -10.031512 -9.985070 -9.942916 -9.941849 -9.937526 -9.933794 -9.924649 -9.918584 -9.914309 -9.913409 -1.001751 -0.992737 -0.979023 -0.977317 -0.898536 -0.875047 -0.797121 -0.761176 -0.722699 -0.705536 -0.684972 -0.625112 -0.616376 -0.611187 -0.589619 -0.573380 -0.552292 -0.507829 -0.482520 -0.479871 -0.466976 -0.456403 -0.440696 -0.433761 -0.420271 -0.419055 -0.410777 -0.409033 -0.400696 -0.390938 -0.388503 -0.382204 -0.372088 -0.369574 -0.364603 -0.360251 -0.351667 -0.345828 -0.337582 -0.330132 -0.327989 -0.317190 -0.294478 -0.264366 -0.261581 -0.248710 -0.247228 -0.229643 -0.228577 -0.226140 -0.090574 -0.083501 -0.040168 -0.033278 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1.164021 1.186593 1.210808 1.227687 1.265989 1.304719 1.338563 1.365981 1.384998 1.528957 1.556392 1.633099 1.663842 1.719910 1.735654 22.323544 22.376232 22.423406 22.430504 22.476591 22.536561 22.581774 22.592192 22.609288 22.632160 22.645045 22.668550 22.708323 31.440552 31.499198 41.513914 41.524536 41.539262 41.557721 29.117018 29.116886 29.116616 29.117086 22.043207 22.043426 15.957154 15.958135 15.956170 15.955847 15.957107 15.956240 15.956176 15.955663 15.956771 15.957245 15.957109 15.956259 15.957422 2.323638 2.451586 2.632910 2.650927 2.256866 2.247853 1.416390 1.478281 1.548698 1.486048 1.731722 1.859501 1.670186 1.623846 1.547113 1.447596 1.486645 1.333706 1.229879 1.280159 1.292856 1.334959 1.479681 1.298326 1.820892 1.658771 1.383061 1.342723 1.785138 1.813082 1.880818 2.044504 1.583272 1.557631 1.388809 1.621010 1.515379 1.607979 1.656988 1.356961 1.440284 1.436568 1.514284 2.189420 2.196198 2.275317 2.287233 2.368799 2.388728 1.220182 2.202849 2.194420 2.139322 2.128378 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2.746302 2.664742 2.791686 2.702676 2.959010 2.839735 3.726172 2.991131 3.140642 3.374021 3.383348 5.139791 5.134805 5.200044 5.231128 57.411962 57.406183 57.403929 57.398629 57.406376 57.405830 57.405635 57.397692 57.409524 57.379701 57.387695 57.389573 57.380017 80.075547 80.075323 105.845296 105.843711 105.841724 105.841593 9.088698768508D+02 PT4229S 2017-07-10T07:54:57.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O N N 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 -0.180255 -0.178086 -0.187264 -0.191481 -0.149833 -0.329475 -0.266785 -0.277999 -0.152444 0.124368 0.162437 -0.480132 -0.483979 -0.467754 -0.186197 -0.220643 0.157636 -0.506834 0.131634 0.297024 0.290547 0.306886 0.224502 0.253228 0.227731 0.244933 0.278870 0.247019 0.220192 0.219593 0.265573 0.252912 0.354077 0.00000 -14.06703 -10.04131 -10.03833 -10.03325 -10.03151 -9.98507 -9.94292 -9.94185 -9.93753 -9.93379 -9.92465 -9.91858 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13253 0.85915 0.97774 0.85266 1.28006 1.05891 1.03568 0.43015 0.30405 0.27518 1.13253 0.85913 0.97636 0.85980 1.22441 1.06029 1.09050 0.35099 0.31393 0.33765 1.13254 0.85913 0.97770 0.85884 1.27281 1.01642 1.08128 0.41264 0.31454 0.28110 1.13255 0.85914 0.97850 0.85487 1.04330 1.09399 1.23220 0.21318 0.38212 0.42158 1.15924 0.83089 0.82604 0.72741 0.96784 1.04914 1.06406 0.10843 0.23209 0.24140 1.15924 0.83100 0.83694 0.71885 0.98540 1.08964 1.03316 0.08864 0.36341 0.24702 1.17427 0.81402 0.72001 0.62647 0.86927 0.88327 0.88914 0.06904 0.07857 0.08586 1.17428 0.81402 0.71918 0.65498 0.85337 0.85580 0.92859 0.06247 0.00941 0.22414 1.17428 0.81409 0.73035 0.59930 0.77459 0.93626 0.91415 -0.00976 0.10416 0.08702 1.17461 0.81396 0.79691 0.27027 0.87862 0.77339 0.81063 0.12612 0.12176 0.09376 1.17459 0.81392 0.79533 0.26206 0.92081 0.78227 0.76461 0.06333 0.10482 0.12059 1.17423 0.81423 0.72236 0.67297 0.85975 0.90358 0.92290 0.08899 0.15161 0.18148 1.17427 0.81420 0.72503 0.65983 0.88149 0.88661 0.90370 0.10688 0.15597 0.16488 1.17424 0.81424 0.71968 0.65181 0.86305 0.88098 0.93438 0.06784 0.11324 0.22676 1.17445 0.81421 0.75270 0.50123 0.90105 0.90553 0.77460 0.13494 -0.01030 0.23007 1.17444 0.81419 0.75165 0.50178 0.87002 0.93510 0.78066 0.06376 0.07610 0.23331 1.17458 0.81405 0.79625 0.25260 0.84538 0.76762 0.85216 0.08603 0.13596 0.10217 1.17422 0.81420 0.72548 0.64609 0.87203 0.93437 0.88890 0.05871 0.23046 0.14195 1.17462 0.81411 0.79917 0.25326 0.86899 0.75192 0.83563 0.04112 0.16117 0.14419 0.50746 0.20258 0.51242 0.19944 0.50240 0.20804 0.51206 0.26739 0.50418 0.23346 0.50908 0.26444 0.51191 0.24565 0.50813 0.21705 0.51156 0.25230 0.51502 0.26869 0.51448 0.26817 0.50669 0.22970 0.50553 0.24706 0.48105 0.16313 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 O O O O N N 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 -0.206118 -0.205572 -0.206989 -0.211426 -0.206551 -0.353291 -0.209926 -0.296240 -0.124443 0.139966 0.197667 -0.492107 -0.472846 -0.446214 -0.178465 -0.201016 0.173214 -0.486415 0.155829 0.289964 0.288141 0.289558 0.220557 0.262357 0.226486 0.242446 0.274815 0.236134 0.216292 0.217350 0.263616 0.247410 0.355819 0.00000 1.47340586e+00 -4.60409609e-01 -7.37908593e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7450 -1.1702 -1.8756 4.3488 -116.4368 -114.2374 -114.3365 -3.6725 5.9887 6.4234 -1.4333 0.7662 0.6671 -3.6725 5.9887 6.4234 178.7972 -4.5410 -0.2677 3.9454 29.6055 10.0223 -19.1162 -1.6960 -2.1966 2.4335 -6488.9895 -892.4581 -692.3038 -84.4896 -180.1031 15.4640 35.2305 19.0864 21.9551 -1006.2856 -996.8942 -291.3782 28.8071 22.4065 15.1625 0 -913.0916338 4.558E-9 3.822E-5 -1.06561,0.5696515,0.4959585,-2.7304189,4.4524484,4.7756578 C01 [X(C13H14N2O4)] 1.4734059 -0.4604096 -0.7379086 @ -0.000003196 -0.000005144 0.000020313 0.000003514 0.000030467 -0.000053210 0.000041985 0.000032540 0.000052700 0.000011215 0.000004888 -0.000000194 0.000101451 0.000033313 -0.000053771 0.000096654 0.000039036 0.000006593 0.000041407 0.000019479 0.000024974 0.000087755 -0.000001193 -0.000023766 -0.000042497 -0.000068618 -0.000070590 -0.000080331 -0.000004814 -0.000026399 -0.000081054 -0.000055268 0.000118682 0.000003974 -0.000019874 -0.000000143 0.000001448 0.000085792 0.000003936 0.000035679 0.000059567 0.000001763 -0.000005123 0.000031019 0.000007878 0.000003071 -0.000051552 -0.000004957 -0.000153386 -0.000031995 -0.000016457 0.000017041 -0.000007173 -0.000065453 -0.000055433 -0.000046809 0.000000211 -0.000016214 -0.000002251 0.000008806 -0.000009196 -0.000015749 0.000003135 0.000011817 0.000010660 0.000018773 -0.000005925 0.000014534 0.000019372 0.000000502 0.000002469 0.000005103 -0.000006259 -0.000016245 0.000000015 -0.000000336 -0.000032082 0.000004536 -0.000002943 -0.000017314 0.000008859 -0.000001099 0.000002596 -0.000008515 0.000010818 0.000003530 0.000006663 0.000012934 0.000017963 -0.000003129 0.000004699 -0.000008917 0.000002060 -0.000007555 0.000004642 0.000005134 -0.000015419 -0.000007499 0.000007078 248.15009999999984 AuxInfo=1/0/N:15,16,12,13,14,18,7,8,9,19,17,10,11,6,5,4,3,1,2/E:(1,2)(3,4)(7,8)(12,13)(18,19)/CRV:1.3,2.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:33O1O1O1O1NNCCCC3C3CCCC3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s1s5s7;s2s5s8;s7;s8;s9;s12;s13s15;s3s6s9;s14;s4s6s18;s7;s8;s9;s12;s12;s13;s13;s14;s14;s15;s16;s18;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000135298 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H14N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.15009999999984 0 1 AuxInfo=1/0/N:15,16,12,13,14,18,7,8,9,19,17,10,11,6,5,4,3,1,2/E:(1,2)(3,4)(7,8)(12,13)(18,19)/CRV:1.3,2.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:33O1O1O1O1NNCCCC3C3CCCC3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s1s5s7;s2s5s8;s7;s8;s9;s12;s13s15;s3s6s9;s14;s4s6s18;s7;s8;s9;s12;s12;s13;s13;s14;s14;s15;s16;s18;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16925.inp" -scrdir="/scratch/" chk=000135298-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000135298 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 16 16 16 16 14 14 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 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 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 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 (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| 0.000236 0.000068 0.082046 0.028123 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.452024e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1454.5412144423 218 512 218 69 69 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 33 33 33 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 0 248.15009999999984 AuxInfo=1/0/N:15,16,12,13,14,18,7,8,9,19,17,10,11,6,5,4,3,1,2/E:(1,2)(3,4)(7,8)(12,13)(18,19)/CRV:1.3,2.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:33O1O1O1O1NNCCCC3C3CCCC3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s1s5s7;s2s5s8;s7;s8;s9;s12;s13s15;s3s6s9;s14;s4s6s18;s7;s8;s9;s12;s12;s13;s13;s14;s14;s15;s16;s18;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.684736 0.000000 4.091552 3.387264 0.000000 6.914792 5.689747 4.635282 0.000000 2.363015 2.365153 2.792359 5.579672 0.000000 5.135354 4.021888 2.321083 2.317088 3.695202 0.000000 2.517443 3.643184 4.246853 7.907134 2.376801 5.862544 0.000000 3.640422 2.513656 4.333477 7.638015 2.373342 5.711847 1.558418 0.000000 2.925692 2.961198 2.473438 4.215936 1.463615 2.495189 3.774924 3.795213 0.000000 1.252740 3.556040 3.554343 6.729503 1.421292 4.803986 1.534371 2.427429 2.529856 0.000000 3.552928 1.253744 3.231016 6.133191 1.419303 4.267485 2.428293 1.532925 2.551770 2.363587 0.000000 3.076813 5.038781 5.720134 9.280229 3.735388 7.303192 1.548277 2.664800 5.075342 2.603175 3.839533 0.000000 4.338417 3.216753 5.655722 8.307108 3.266783 6.657412 2.612009 1.561622 4.568992 3.302672 2.510396 3.043574 0.000000 4.059794 3.191122 3.710844 3.713510 2.519942 2.818121 4.831782 4.505232 1.545250 3.677996 3.183038 6.030641 4.851535 0.000000 4.207451 5.343779 6.779438 10.010104 4.487221 8.172797 2.577748 2.928906 5.866640 3.632640 4.287119 1.514376 2.527083 6.522154 0.000000 4.691026 4.683259 6.764886 9.634772 4.334713 7.935260 2.944925 2.557789 5.692269 3.891428 3.833773 2.541506 1.515109 6.082944 1.356484 0.000000 3.932823 3.183760 1.255120 3.650893 2.452963 1.407503 4.486692 4.457287 1.547123 3.487142 3.120720 5.936482 5.529933 2.565809 6.867496 6.726303 0.000000 5.065838 4.465935 4.220983 2.461960 3.852966 2.491773 6.203512 5.985600 2.525745 4.925162 4.603317 7.409250 6.393764 1.542267 7.996179 7.610518 2.966411 0.000000 5.698040 4.643318 3.661586 1.256622 4.333386 1.417522 6.669266 6.442092 2.960717 5.479529 4.959775 8.028240 7.125463 2.558427 8.763049 8.421438 2.543777 1.524429 0.000000 2.941596 3.923774 3.880811 8.020087 2.817986 5.826152 1.110029 2.162408 4.078038 2.094005 2.835725 2.169271 3.507971 5.334678 3.377715 3.852417 4.422405 6.593162 6.823248 0.000000 4.545120 2.794601 4.629528 8.203797 3.241907 6.205869 2.218010 1.101638 4.596214 3.336825 2.174453 3.174524 2.184627 5.341846 3.365168 2.995091 4.973255 6.776659 7.059700 2.376878 0.000000 2.404425 4.009725 2.951452 4.525847 2.056552 2.976153 3.996333 4.396416 1.111348 2.525041 3.402207 5.101157 5.139303 2.182094 6.024862 6.054286 2.151216 2.788015 3.326537 4.291804 5.268401 0.000000 3.775217 5.711889 6.101968 10.003025 4.520269 7.914280 2.186801 3.320722 5.847809 3.374530 4.554207 1.107270 3.885360 6.934039 2.141912 3.283676 6.514717 8.275188 8.765699 2.279931 3.521034 5.854316 0.000000 2.581634 5.617254 5.945554 9.262250 3.913440 7.378201 2.169994 3.462599 5.068578 2.586775 4.373241 1.109524 3.747717 6.024428 2.161748 3.232524 6.051066 7.300872 8.012308 2.783885 4.142058 4.860945 1.760278 0.000000 4.087374 3.222896 5.640511 7.731881 3.011553 6.289907 3.028756 2.202528 4.102265 3.198205 2.566198 3.510263 1.111188 4.128029 3.081160 2.150224 5.274056 5.651176 6.559788 4.033452 3.070171 4.626740 4.508760 3.931201 0.000000 5.356892 3.205431 6.110526 8.565386 3.965827 7.012152 3.532197 2.182488 5.168760 4.256436 2.908847 4.027654 1.104847 5.272467 3.373345 2.171058 5.990437 6.788566 7.451536 4.275951 2.381031 5.888707 4.749722 4.813782 1.767090 0.000000 4.740968 2.521666 3.874555 3.913507 2.766580 3.054942 4.971715 4.300819 2.177064 4.096559 2.902277 6.240631 4.574376 1.103595 6.580517 5.952515 2.858291 2.188570 2.878034 5.465142 5.004589 3.091701 7.128879 6.416759 3.926461 4.772034 0.000000 3.910598 3.710774 4.583871 4.588924 2.778369 3.875905 4.822191 4.560238 2.173985 3.658063 3.494858 5.799433 4.600406 1.104018 6.139496 5.685218 3.510615 2.181404 3.502885 5.514151 5.519204 2.486441 6.794607 5.688038 3.702637 5.100926 1.785956 0.000000 4.979724 6.435279 7.800976 11.049068 5.535632 9.222974 3.562471 4.011458 6.885823 4.580280 5.385171 2.226320 3.518780 7.532690 1.098244 2.124913 7.910096 8.987108 9.798487 4.253608 4.351903 6.960119 2.505097 2.606934 4.027061 4.259514 7.627498 7.080794 0.000000 5.700362 5.428346 7.776001 10.425546 5.308410 8.837394 4.041855 3.524906 6.612110 4.944652 4.727629 3.529623 2.238202 6.832934 2.127281 1.097775 7.684900 8.355975 9.237997 4.927413 3.836860 7.000438 4.177113 4.144858 2.723799 2.478584 6.628344 6.354064 2.443592 0.000000 5.992829 4.988942 5.202066 2.617133 4.700797 3.339843 7.029739 6.658057 3.498760 5.813373 5.282441 8.196354 6.875286 2.201748 8.635209 8.120103 3.957683 1.102347 2.128777 7.497537 7.441522 3.818694 9.114475 8.107021 6.053408 7.157869 2.515833 2.576420 9.614388 8.762147 0.000000 4.869959 5.273544 4.606586 2.920710 4.191958 3.019793 6.427429 6.457182 2.832758 5.008606 5.191610 7.510902 6.868351 2.193433 8.184096 7.944362 3.399486 1.109196 2.137486 6.823524 7.326001 2.639547 8.371054 7.240505 6.085499 7.399359 3.106824 2.489849 9.114628 8.717368 1.773084 0.000000 5.902258 4.598729 2.508640 2.499103 4.493018 1.028281 6.502597 6.350239 3.423515 5.553727 4.938621 7.977969 7.407361 3.826649 8.906744 8.695300 2.072417 3.416435 2.082641 6.316171 6.710119 3.868127 8.493253 8.102641 7.136257 7.708121 3.947204 4.896949 9.960300 9.614453 4.158311 3.907201 0.000000 C13H14N2O4 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 0 248.15009999999984 AuxInfo=1/0/N:15,16,12,13,14,18,7,8,9,19,17,10,11,6,5,4,3,1,2/E:(1,2)(3,4)(7,8)(12,13)(18,19)/CRV:1.3,2.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:33O1O1O1O1NNCCCC3C3CCCC3C3C3CC3HHHHHHHHHHHHHH/rB:;;;;;;s7;s5;s1s5s7;s2s5s8;s7;s8;s9;s12;s13s15;s3s6s9;s14;s4s6s18;s7;s8;s9;s12;s12;s13;s13;s14;s14;s15;s16;s18;s18;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9386406 0.2105158 0.2036377 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= 10153 NPrTT= 52444 LenC2= 9087 LenP2D= 30038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.54D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 212 212 212 212 213 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -912.607260134028 -912.107255419037 0.500004714991 -912.764300210502 -0.657044791465 -913.085319157067 -0.321018946565 -913.088143080907 -0.002823923840 -913.090897991001 -0.002754910093 -913.091321813078 -0.000423822077 -913.091422553285 -0.000100740207 -913.091433135058 -0.000010581773 -913.091436157372 -0.000003022315 -913.091719750022 -0.000283592649 -913.091719696997 0.000000053024 -913.091720053910 -0.000000356913 -913.091720198077 -0.000000144168 -913.091720226676 -0.000000028599 -913.091720227796 -0.000000001120 -913.091720227909 -0.000000000114 -913.091720227922 -0.000000000013 -913.091720227957 -0.000000000035 -913.091720228 19 9.088694775501e+02 -5.040990479348e+03 1.764488067127e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 402653184 MDV= 117564765 LenX= 117564765 LenY= 117516800 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185735. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 2.49D+02 9.07D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.23D+02 2.74D+00. 99 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 2.97D-01 5.11D-02. 99 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 2.13D-04 1.21D-03. 76 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 4.12D-08 1.38D-05. 11 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 2.88D-12 1.41D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 9.96D-16 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 486 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.120 14.757 140.880 -3.000 1.017 124.212 310.226 56.933 295.804 -14.504 22.503 242.782 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2440.900S 2017-07-10T08:05:32.000+02:00 -18.77765 -18.77550 -18.77377 -18.77120 -14.07370 -14.06702 -10.04131 -10.03833 -10.03325 -10.03152 -9.98507 -9.94293 -9.94185 -9.93753 -9.93380 -9.92465 -9.91859 -9.91434 -9.91343 -1.00175 -0.99274 -0.97902 -0.97732 -0.89854 -0.87504 -0.79713 -0.76118 -0.72271 -0.70554 -0.68497 -0.62511 -0.61638 -0.61119 -0.58962 -0.57338 -0.55229 -0.50783 -0.48253 -0.47987 -0.46698 -0.45641 -0.44070 -0.43376 -0.42027 -0.41906 -0.41078 -0.40904 -0.40070 -0.39094 -0.38850 -0.38220 -0.37209 -0.36958 -0.36461 -0.36025 -0.35167 -0.34583 -0.33758 -0.33013 -0.32799 -0.31719 -0.29448 -0.26436 -0.26158 -0.24871 -0.24723 -0.22964 -0.22858 -0.22615 -0.09057 -0.08350 -0.04017 -0.03328 -0.02803 0.04869 0.06358 0.07470 0.08001 0.08160 0.09014 0.09630 0.10079 0.11019 0.11492 0.11963 0.12788 0.13237 0.13764 0.14008 0.14476 0.14628 0.15777 0.16334 0.16597 0.17309 0.17857 0.18664 0.19756 0.20067 0.21188 0.21528 0.22917 0.23568 0.24088 0.25522 0.25719 0.27063 0.27465 0.27840 0.28628 0.28938 0.29628 0.30302 0.30764 0.31951 0.32889 0.33052 0.34004 0.34282 0.35466 0.35950 0.36293 0.37796 0.38007 0.39096 0.39943 0.40745 0.41226 0.41908 0.42703 0.43402 0.44119 0.45550 0.46206 0.47098 0.48142 0.48461 0.49124 0.50479 0.51074 0.51512 0.52202 0.53108 0.54873 0.57854 0.58559 0.59836 0.62530 0.64139 0.64533 0.67064 0.69786 0.71234 0.72731 0.74023 0.74368 0.76057 0.77444 0.78560 0.79658 0.81255 0.83232 0.84141 0.85603 0.86453 0.87862 0.88343 0.89224 0.91262 0.92819 0.93693 0.95611 0.96250 0.97743 1.00003 1.01298 1.02395 1.04644 1.05638 1.08026 1.10226 1.12486 1.13414 1.14584 1.16402 1.18659 1.21080 1.22769 1.26600 1.30471 1.33857 1.36598 1.38500 1.52897 1.55639 1.63311 1.66384 1.71988 1.73564 22.32354 22.37623 22.42340 22.43050 22.47658 22.53656 22.58177 22.59219 22.60929 22.63216 22.64504 22.66855 22.70831 31.44055 31.49920 41.51392 41.52454 41.53927 41.55772 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 O O O O N N 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 -0.206182 -0.205532 -0.206961 -0.211425 -0.206695 -0.353264 -0.209795 -0.296481 -0.124302 0.140071 0.197679 -0.492141 -0.472765 -0.446351 -0.178438 -0.201058 0.173169 -0.486432 0.155823 0.289958 0.288170 0.289491 0.220576 0.262376 0.226494 0.242453 0.274883 0.236152 0.216284 0.217375 0.263628 0.247440 0.355802 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 O O O O N N C C C C C C C C C C C C C -0.206182 -0.205532 -0.206961 -0.211425 -0.206695 0.002538 0.080162 -0.008311 0.165189 0.140071 0.197679 -0.009188 -0.003818 0.064685 0.037845 0.016316 0.173169 0.024635 0.155823 0.00000 -1.47452447e+00 3.40757563e-01 -7.98516624e-01 2.00120060e+02 1.47565466e+01 1.40879525e+02 -3.00040280e+00 1.01729695e+00 1.24212342e+02 0.0005 0.0005 0.0008 4.5377 8.2896 17.7202 34.1878 39.1833 46.3412 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.1230 39.1303 46.2367 68.4761 97.5246 115.0531 138.0561 150.2257 192.5280 211.6131 226.1594 240.4511 345.3738 357.3460 372.2836 375.5709 403.9696 447.1828 466.9033 484.6878 521.9399 544.2758 572.1097 586.6828 615.5051 630.0617 648.7014 671.1496 715.9112 737.0310 748.2143 763.9399 810.7536 822.9240 833.6663 872.4542 903.5350 911.8951 943.2972 954.9463 977.1622 989.2652 997.8322 1013.6874 1057.3017 1077.0571 1096.9264 1110.6572 1128.0914 1146.5439 1174.1913 1179.4088 1197.7906 1204.6316 1205.6150 1232.6357 1265.6503 1270.4919 1290.3153 1295.3955 1311.2750 1313.7517 1326.3284 1327.2588 1332.2515 1346.1739 1351.6586 1365.2421 1378.1975 1378.3693 1448.9242 1468.1915 1468.9835 1486.6913 1630.8365 1642.1812 1647.9631 1684.7042 1696.8141 2954.9741 2969.3819 2969.9427 2978.6169 2989.5099 3016.9364 3024.1268 3039.9245 3072.2317 3083.5218 3091.2024 3105.2143 3136.4581 3481.6233 5.8575 3.8193 6.4794 4.9179 3.4660 6.1890 5.1322 8.6907 5.2499 2.5219 4.1837 4.6423 5.8112 9.7065 4.0309 2.5029 4.3864 5.1174 6.2677 5.6585 3.8083 3.8656 4.5716 6.8939 4.1154 4.0947 4.0844 1.5485 4.9740 4.0657 2.6602 3.0728 1.3805 2.7516 3.6013 3.3561 2.6380 2.4970 2.5730 1.9412 1.3500 2.0818 2.4991 2.6160 2.3859 3.3168 2.1099 2.7479 2.4724 1.7365 1.3773 1.4681 1.7770 1.2079 1.1642 1.3652 1.9178 1.4328 1.4423 2.6848 1.7613 1.4977 1.5002 1.8510 1.6398 1.8734 2.6500 1.5607 1.6959 1.6794 1.0822 1.0945 1.0713 1.0823 11.5851 10.4178 6.1560 7.1275 10.1076 1.0682 1.0770 1.0733 1.0753 1.0680 1.0974 1.0605 1.0910 1.0879 1.0968 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