Gaussian 09 GINC-KIMIK2024 CBGUSER 000285401 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 305.17660319999976 0 1 AuxInfo=1/0/N:12,13,14,15,21,23,10,16,19,9,11,17,22,20,18,1,6,7,8,2,3,4,5/E:(1,2)(3,4)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1,23.1/rA:37FOO1O1O1NNNC3CC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s4s5;;s9;s6;s9;s9;s11s12;s11s13;s2s10;s7;s3s6s7;s17;s8s19;s17;s1s20;s21s22;s10;s10;s12;s13;s14;s15;s16;s16;s6;s7;s19;s21;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14009.inp" -scrdir="/scratch/" chk=000285401.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000285401 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 19 16 16 16 16 14 14 14 12 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 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 3 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 17 17 19 19 20 21 21 22 23 22 16 37 18 8 8 11 18 32 17 18 33 20 10 12 13 16 24 25 14 15 14 26 15 27 28 29 30 31 19 21 20 34 22 23 35 23 36 1.3266 1.4456 0.9749 1.2167 1.2204 1.2156 1.4386 1.4103 1.0207 1.4267 1.4286 1.0212 1.4803 1.5024 1.4013 1.4051 1.5309 1.117 1.1073 1.4086 1.4049 1.3959 1.0894 1.3927 1.0961 1.0868 1.0952 1.1046 1.1037 1.405 1.417 1.4033 1.0956 1.4006 1.3886 1.1021 1.4027 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 11 11 18 17 17 18 4 4 5 10 10 12 9 9 9 16 16 24 6 6 14 9 9 14 9 9 15 11 11 12 11 11 13 2 2 2 10 10 30 7 7 19 3 3 6 17 17 20 8 8 19 17 17 23 1 1 20 21 21 22 2 6 6 6 7 7 7 8 8 8 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 21 21 21 22 22 22 23 23 23 37 18 32 32 18 33 33 5 20 20 12 13 13 16 24 25 24 25 25 14 15 15 14 26 26 15 27 27 12 28 28 13 29 29 10 30 31 30 31 31 19 21 21 6 7 7 20 34 34 19 22 22 23 35 35 20 23 23 22 36 36 110.2973 124.575 115.4292 119.9953 124.4936 115.6329 119.8734 125.5667 117.255 117.1783 120.949 119.6977 119.35 112.532 108.9683 111.4632 108.2154 109.7262 105.6486 116.6014 122.8764 120.5219 120.5727 120.2255 119.2017 120.9199 118.9553 120.1241 119.4158 121.1401 119.4441 119.2194 120.8456 119.9349 104.8686 108.1061 109.2073 111.7406 112.6216 110.0551 117.0737 122.8397 120.0865 124.6244 122.5062 112.8693 119.5471 121.9124 118.5405 119.329 121.0574 119.6136 120.2757 120.0083 119.7161 119.3549 119.413 121.2321 119.245 120.3278 120.4272 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 37 18 18 32 32 11 11 32 32 18 18 33 33 17 17 33 33 4 4 5 5 12 12 12 13 13 13 10 10 13 13 10 10 12 12 9 9 9 24 24 24 25 25 25 6 6 15 15 6 6 14 14 9 9 26 26 9 9 27 27 7 7 21 21 7 7 19 19 17 17 34 34 8 8 19 19 17 17 35 35 1 1 20 20 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 16 16 16 11 11 11 11 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 10 30 31 14 15 14 15 3 7 3 7 19 21 19 21 3 6 3 6 19 22 19 22 16 24 25 16 24 25 14 26 14 26 15 27 15 27 2 30 31 2 30 31 2 30 31 12 28 12 28 13 29 13 29 11 28 11 28 11 29 11 29 20 34 20 34 23 35 23 35 8 22 8 22 1 23 1 23 22 36 22 36 21 36 21 36 172.5503 -68.1085 51.625 177.6797 -2.4907 -2.0467 177.7829 -0.2531 179.8036 179.4616 -0.4817 -179.5459 0.4598 0.5793 -179.415 -0.0901 179.8546 179.7797 -0.2756 0.0073 -179.9839 179.9969 0.0057 -123.5294 116.4408 0.2339 57.1349 -62.8949 -179.1018 -179.2884 0.6522 0.0495 179.9902 179.3954 -0.8941 0.0491 179.7596 -86.1998 156.9257 32.4455 34.2643 -82.6102 152.9096 149.0779 32.2035 -92.2768 179.8059 -0.201 -0.028 179.9651 -179.699 0.246 0.1242 -179.9308 -0.0595 179.9473 179.9993 0.0061 -0.1349 179.9196 -179.842 0.2125 179.994 -0.0026 -0.0116 179.9918 -179.9954 0.0065 0.0105 -179.9876 -179.9851 0.0063 0.0117 -179.997 -0.0057 179.9913 -179.9969 0.0002 -0.0041 -179.9902 179.994 0.0079 179.9958 -0.0181 -0.0013 179.9848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 72156 LenC2= 10351 LenP2D= 32802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.40D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00319 0.00506 0.00632 0.01159 0.01313 0.01324 0.01331 0.01374 0.01518 0.01554 0.01616 0.01759 0.01761 0.01949 0.02018 0.02032 0.02051 0.02053 0.02055 0.02062 0.02067 0.02092 0.02106 0.02114 0.02120 0.02123 0.02161 0.04082 0.05278 0.05454 0.05725 0.05946 0.09571 0.09995 0.11102 0.12972 0.13539 0.15708 0.15910 0.15971 0.15998 0.16000 0.16002 0.16008 0.16014 0.16069 0.16474 0.21279 0.21901 0.22069 0.22580 0.22878 0.23130 0.23343 0.23438 0.23888 0.24147 0.24910 0.25001 0.25035 0.25276 0.25440 0.26790 0.28598 0.31065 0.31869 0.32164 0.32987 0.33179 0.33247 0.33377 0.33566 0.33964 0.34251 0.34417 0.34910 0.34970 0.35351 0.36468 0.37456 0.39082 0.40523 0.40901 0.41252 0.41471 0.42166 0.42964 0.44141 0.44198 0.44222 0.44405 0.44927 0.45511 0.45718 0.46637 0.48135 0.49814 0.51015 0.52858 0.54943 0.62623 0.76899 0.95160 0.97356 RFO step: Lambda=-3.09938986D-08. 1 2 3 0.00121166 0.00000154 0.00000000 0.00000147 0.00000005 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 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 2.63312 2.78801 1.87000 2.39015 2.44919 2.43087 2.70033 2.63984 1.93231 2.67533 2.67654 1.93152 2.80097 2.87571 2.67952 2.68285 2.91000 2.09313 2.09163 2.68184 2.68281 2.66323 2.07279 2.66406 2.06731 2.07604 2.06158 2.09955 2.09839 2.67223 2.69606 2.66806 2.06949 2.67831 2.65612 2.06135 2.65683 2.06721 1.91441 2.23132 1.99289 2.05898 2.21870 2.00458 2.05990 2.16227 2.04571 2.07520 2.10818 2.11980 2.05521 1.99933 1.93154 1.91333 1.86492 1.88406 1.86515 2.04090 2.15947 2.08281 2.11535 2.08920 2.07863 2.12755 2.06861 2.08695 2.09943 2.09634 2.08741 2.08601 2.08620 2.11097 1.87371 1.92062 1.93721 1.90704 1.92418 1.90088 2.04876 2.15647 2.07796 2.17712 2.15019 1.95587 2.11114 2.13094 2.04111 2.04450 2.15232 2.08636 2.08876 2.08134 2.11309 2.14204 2.05242 2.08872 2.11343 2.10303 2.06672 3.02770 -1.18176 0.92370 3.13088 -0.01527 -0.00881 3.12822 -0.00883 3.13299 3.13080 -0.01056 3.13685 -0.00555 0.00117 -3.14122 -0.00458 3.13679 3.13093 -0.01089 0.00586 -3.13554 -3.13533 0.00646 -2.04028 2.13343 0.08043 1.10176 -1.00771 -3.06071 3.14042 -0.00416 -0.00161 3.13700 -3.13929 -0.01068 0.00274 3.13135 -1.27398 2.92675 0.83825 0.87184 -1.21061 2.98408 2.87254 0.79009 -1.29842 3.13683 -0.00184 -0.00042 -3.13909 -3.13543 0.00493 0.00150 -3.14133 0.00049 3.13918 -3.13813 0.00056 -0.00272 3.14012 -3.13120 0.01165 3.14123 -0.00015 0.00040 -3.14097 -3.14093 0.00173 -0.00015 -3.14068 3.14147 -0.00031 -0.00033 3.14107 0.00004 3.14136 -3.14135 -0.00003 -0.00019 -3.14128 3.14032 -0.00077 -3.14157 -0.00046 0.00028 3.14139 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 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-0.00097 0.00033 0.00030 0.00002 -0.00001 0.00080 0.00090 0.00049 0.00059 -0.00003 -0.00001 0.00029 0.00032 -0.00015 -0.00011 -0.00025 -0.00021 0.00100 0.00121 0.00114 0.00076 0.00097 0.00090 -0.00023 -0.00024 -0.00001 -0.00001 0.00018 0.00027 -0.00004 0.00004 0.00004 0.00025 -0.00005 -0.00007 0.00013 -0.00016 -0.00010 0.00010 -0.00019 -0.00014 -0.00014 -0.00001 0.00000 0.00010 0.00023 -0.00005 0.00008 0.00003 0.00003 0.00004 0.00003 0.00007 -0.00006 -0.00001 -0.00014 0.00016 0.00017 0.00007 0.00008 -0.00013 -0.00024 -0.00003 -0.00014 -0.00001 -0.00005 -0.00002 -0.00006 -0.00007 -0.00005 -0.00003 0.00000 -0.00002 0.00000 0.00009 0.00012 0.00006 0.00004 0.00004 0.00001 2.63315 2.78830 1.87001 2.39020 2.44908 2.43087 2.70033 2.63982 1.93232 2.67535 2.67649 1.93152 2.80095 2.87566 2.67953 2.68285 2.90995 2.09313 2.09163 2.68184 2.68281 2.66324 2.07279 2.66404 2.06732 2.07603 2.06159 2.09951 2.09834 2.67222 2.69603 2.66809 2.06948 2.67833 2.65613 2.06136 2.65682 2.06720 1.91434 2.23125 1.99290 2.05904 2.21866 2.00457 2.05995 2.16227 2.04568 2.07524 2.10818 2.11978 2.05522 1.99918 1.93160 1.91346 1.86481 1.88418 1.86512 2.04094 2.15940 2.08284 2.11535 2.08921 2.07862 2.12755 2.06859 2.08697 2.09941 2.09636 2.08741 2.08600 2.08616 2.11102 1.87357 1.92047 1.93717 1.90716 1.92426 1.90102 2.04878 2.15642 2.07799 2.17707 2.15018 1.95594 2.11114 2.13094 2.04111 2.04445 2.15242 2.08631 2.08876 2.08129 2.11313 2.14204 2.05237 2.08878 2.11339 2.10302 2.06677 3.02346 -1.18602 0.91948 3.12976 -0.01653 -0.00964 3.12726 -0.00850 3.13329 3.13082 -0.01057 3.13765 -0.00465 0.00166 -3.14064 -0.00462 3.13678 3.13122 -0.01057 0.00570 -3.13565 -3.13558 0.00624 -2.03928 2.13464 0.08157 1.10253 -1.00673 -3.05981 3.14019 -0.00440 -0.00161 3.13698 -3.13911 -0.01041 0.00270 3.13139 -1.27394 2.92700 0.83820 0.87178 -1.21047 2.98392 2.87243 0.79019 -1.29861 3.13669 -0.00198 -0.00042 -3.13909 -3.13533 0.00515 0.00145 -3.14124 0.00052 3.13921 -3.13809 0.00059 -0.00265 3.14006 -3.13121 0.01150 3.14139 0.00003 0.00047 -3.14089 -3.14106 0.00149 -0.00018 -3.14082 3.14146 -0.00036 -0.00036 3.14101 -0.00003 3.14132 -3.14138 -0.00003 -0.00021 -3.14128 3.14041 -0.00065 -3.14151 -0.00043 0.00032 3.14140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.009426 0.001212 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.425149e-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 R36 R37 R38 1 2 2 3 4 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 17 17 19 19 20 21 21 22 23 22 16 37 18 8 8 11 18 32 17 18 33 20 10 12 13 16 24 25 14 15 14 26 15 27 28 29 30 31 19 21 20 34 22 23 35 23 36 1.3934 1.4754 0.9896 1.2648 1.2961 1.2864 1.429 1.3969 1.0225 1.4157 1.4164 1.0221 1.4822 1.5218 1.4179 1.4197 1.5399 1.1076 1.1068 1.4192 1.4197 1.4093 1.0969 1.4098 1.094 1.0986 1.0909 1.111 1.1104 1.4141 1.4267 1.4119 1.0951 1.4173 1.4056 1.0908 1.4059 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 11 11 18 17 17 18 4 4 5 10 10 12 9 9 9 16 16 24 6 6 14 9 9 14 9 9 15 11 11 12 11 11 13 2 2 2 10 10 30 7 7 19 3 3 6 17 17 20 8 8 19 17 17 23 1 1 20 21 21 22 2 6 6 6 7 7 7 8 8 8 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 21 21 21 22 22 22 23 23 23 37 18 32 32 18 33 33 5 20 20 12 13 13 16 24 25 24 25 25 14 15 15 14 26 26 15 27 27 12 28 28 13 29 29 10 30 31 30 31 31 19 21 21 6 7 7 20 34 34 19 22 22 23 35 35 20 23 23 22 36 36 109.6877 127.8451 114.184 117.9708 127.1221 114.8537 118.0233 123.8889 117.2107 118.9004 120.7896 121.4554 117.755 114.5534 110.6692 109.626 106.8522 107.9489 106.8655 116.9349 123.7283 119.3362 121.2008 119.7023 119.0967 121.8997 118.5228 119.5733 120.2883 120.1115 119.6 119.5198 119.5305 120.9497 107.3556 110.0436 110.9942 109.2654 110.2475 108.9123 117.3851 123.5567 119.0582 124.74 123.1968 112.0632 120.9595 122.0938 116.9467 117.1414 123.3189 119.5397 119.6769 119.2518 121.0713 122.7298 117.5951 119.6751 121.0907 120.4948 118.4145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 37 18 18 32 32 11 11 32 32 18 18 33 33 17 17 33 33 4 4 5 5 12 12 12 13 13 13 10 10 13 13 10 10 12 12 9 9 9 24 24 24 25 25 25 6 6 15 15 6 6 14 14 9 9 26 26 9 9 27 27 7 7 21 21 7 7 19 19 17 17 34 34 8 8 19 19 17 17 35 35 1 1 20 2 2 2 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 16 16 16 11 11 11 11 18 18 18 18 17 17 17 17 18 18 18 18 20 20 20 20 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 10 30 31 14 15 14 15 3 7 3 7 19 21 19 21 3 6 3 6 19 22 19 22 16 24 25 16 24 25 14 26 14 26 15 27 15 27 2 30 31 2 30 31 2 30 31 12 28 12 28 13 29 13 29 11 28 11 28 11 29 11 29 20 34 20 34 23 35 23 35 8 22 8 22 1 23 1 23 22 36 22 36 21 36 21 173.4745 -67.71 52.9241 179.3864 -0.8748 -0.5048 179.234 -0.5059 179.5071 179.3817 -0.6053 179.7283 -0.3179 0.0672 -179.9789 -0.2626 179.7246 179.3889 -0.6238 0.3357 -179.6531 -179.6412 0.37 -116.8994 122.2367 4.6082 63.1264 -57.7374 -175.3659 179.9329 -0.2385 -0.092 179.7366 -179.868 -0.6119 0.1571 179.4132 -72.9939 167.6905 48.0281 49.953 -69.3626 170.9751 164.5842 45.2685 -74.3938 179.727 -0.1056 -0.0238 -179.8564 -179.6469 0.2823 0.0859 -179.9848 0.0282 179.8616 -179.8015 0.0319 -0.156 179.9158 -179.4045 0.6673 179.9791 -0.0084 0.0231 -179.9644 -179.9618 0.099 -0.0087 -179.9479 179.9927 -0.018 -0.0191 179.9701 0.0025 179.9869 -179.986 -0.0017 -0.0108 -179.9824 179.9272 -0.0443 -179.9988 -0.0266 0.016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.17660319999976 AuxInfo=1/0/N:12,13,14,15,21,23,10,16,19,9,11,17,22,20,18,1,6,7,8,2,3,4,5/E:(1,2)(3,4)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1,23.1/rA:37FOO1O1O1NNNC3CC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s4s5;;s9;s6;s9;s9;s11s12;s11s13;s2s10;s7;s3s6s7;s17;s8s19;s17;s1s20;s21s22;s10;s10;s12;s13;s14;s15;s16;s16;s6;s7;s19;s21;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.089914 0.000000 6.375371 6.885224 0.000000 4.032460 13.729217 7.009049 0.000000 2.457897 14.400584 7.529933 2.166278 0.000000 7.802935 6.787269 2.327920 7.202064 8.328921 0.000000 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4.360243 2.720921 3.637022 4.724489 2.417760 2.469751 8.981212 10.500471 6.130362 8.426956 8.249255 7.058048 6.845995 11.199501 1.414081 3.770931 0.000000 2.466937 12.244872 5.354080 2.373509 2.386338 6.058373 3.725985 1.482211 10.266866 11.778661 7.438305 9.781997 9.448987 8.429072 8.039249 12.432515 2.459096 4.986500 1.411876 0.000000 3.695846 9.787057 2.865962 5.005285 5.096344 4.428303 2.504528 4.314373 8.185350 9.636496 5.565271 8.018192 7.146899 6.826129 5.771439 10.178357 1.426691 3.059728 2.448433 2.833570 0.000000 1.393386 12.221080 5.293578 3.688232 2.883013 6.518992 4.252450 2.552168 10.529440 12.007567 7.800052 10.227754 9.556156 8.944936 8.163925 12.574209 2.838165 5.263839 2.444439 1.417301 2.448093 0.000000 2.394384 11.059247 4.217792 4.813434 4.285626 5.819657 3.768897 3.823948 9.571232 11.008893 6.970758 9.423720 8.497028 8.226498 7.138963 11.515387 2.448821 4.461627 2.809451 2.440986 1.405560 1.405932 0.000000 13.605003 2.545762 7.075784 13.307589 14.511171 6.293708 8.505086 13.369294 2.175438 1.107639 4.884907 3.296426 2.870931 4.508638 4.210758 2.141757 9.707890 7.191330 10.909354 12.152701 9.921699 12.313906 11.268555 0.000000 13.981548 3.367209 7.528319 13.193064 14.610781 6.250267 8.575336 13.407368 2.161556 1.106842 4.864512 2.626788 3.465609 4.033962 4.634112 2.155670 9.892350 7.378452 10.974083 12.299441 10.321461 12.635994 11.713823 1.778578 0.000000 12.495118 4.916680 6.421740 11.192224 12.794316 4.593287 6.888900 11.546880 2.180588 2.763242 3.440475 1.096872 3.429006 2.166275 3.922386 3.867216 8.283847 5.914586 9.192604 10.575442 8.972098 11.111210 10.375712 3.548600 2.369353 0.000000 11.232617 2.446404 4.721325 11.503017 12.423019 4.674583 6.575023 11.367358 2.166929 2.756885 3.435165 3.418045 1.093972 3.903553 2.169449 3.067314 7.592099 5.164723 8.915740 10.036826 7.560584 10.004219 8.849542 2.792606 3.819428 4.330949 0.000000 10.341914 6.417360 4.902583 8.731915 10.412637 2.637530 4.699657 9.148043 3.452219 4.728894 2.187530 2.173151 3.908177 1.098591 3.448769 5.733577 6.115138 4.032361 6.864901 8.269861 7.020248 8.948547 8.389102 5.411499 4.707314 2.485353 5.002091 0.000000 8.742086 4.813281 2.210695 9.103967 9.925159 2.761215 4.199843 8.893931 3.462296 4.746998 2.175410 3.916523 2.181625 3.437601 1.090940 5.250335 5.109020 2.789437 6.462548 7.540007 5.058193 7.497615 6.370716 4.967956 5.603132 5.013300 2.510806 4.349358 0.000000 14.964384 2.129477 8.442917 14.659183 15.882384 7.653880 9.877379 14.737246 3.506894 2.175938 6.248308 4.469579 4.263123 5.760836 5.604758 1.111035 11.082926 8.570018 12.280160 13.525420 11.284027 13.680314 12.622280 2.530260 2.388701 4.469181 4.066040 6.578372 6.335423 0.000000 13.598213 2.140934 7.204682 13.224066 14.451258 6.364474 8.522653 13.308609 2.758340 2.188124 5.043002 3.554461 3.400707 4.630985 4.517590 1.110422 9.718507 7.265854 10.881682 12.121728 9.965675 12.310536 11.300458 3.071145 2.595267 3.743712 3.451849 5.436944 5.263724 1.807535 0.000000 8.075413 7.417315 3.243289 6.659812 8.201213 1.022536 2.443161 6.954374 4.761725 6.254479 2.069945 3.919625 4.514257 2.512814 3.378757 7.124402 3.854866 2.082537 4.613829 6.011564 4.848884 6.682215 6.182344 6.805314 6.536161 4.593483 5.490730 2.270966 3.759827 8.122676 6.819415 0.000000 6.120091 9.137824 3.247689 4.609710 6.080877 2.452929 1.022115 4.835012 6.720350 8.238050 3.875884 6.010887 6.210093 4.614841 4.877952 9.030372 2.065278 2.100269 2.517236 3.927000 3.378856 4.742249 4.514096 8.720395 8.606394 6.714062 7.043007 4.350965 4.823162 10.073667 8.707065 2.120668 0.000000 4.605946 11.362960 4.917570 2.300851 3.888888 4.752436 2.667520 2.606945 9.033744 10.553161 6.180963 8.319768 8.459641 6.917230 7.089154 11.316757 2.201018 4.082888 1.095124 2.143369 3.458338 3.417160 3.903680 11.014548 10.922548 8.982153 9.226929 6.557749 6.866524 12.370623 10.962600 4.406580 2.319232 0.000000 4.572330 8.894618 2.140841 6.064888 6.170915 4.150308 2.751744 5.404851 7.507841 8.907297 5.077285 7.506290 6.368156 6.429310 5.044795 9.387430 2.178592 2.760019 3.433749 3.924352 1.090818 3.439893 2.179008 9.144566 9.665572 8.517626 6.676949 6.787521 4.215314 10.490608 9.226484 4.778381 3.753341 4.362582 0.000000 2.586338 11.254076 4.664418 5.785863 4.947940 6.544744 4.672431 4.701516 10.026124 11.409273 7.576843 10.017763 8.856427 8.898865 7.557840 11.838258 3.446007 5.152645 3.903222 3.423280 2.175495 2.153368 1.093922 11.611032 12.185307 11.014252 9.083031 9.163372 6.683157 12.939551 11.663793 7.019140 5.496318 4.997138 2.523672 0.000000 13.798805 0.989563 7.457954 14.137748 15.054920 7.341781 9.277161 14.013181 3.937294 3.300565 6.059938 5.193488 3.843129 6.122658 5.022014 2.034601 10.281179 7.904936 11.587702 12.689639 10.200153 12.615278 11.432318 3.495281 4.140494 5.665614 3.183204 7.115651 5.371699 2.452304 2.376370 8.044441 9.697804 11.879102 9.289071 11.578326 0.000000 0.8980264 0.0682065 0.0638645 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 234 234 234 234 235 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 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= 13861 NPrTT= 72156 LenC2= 10273 LenP2D= 32470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.57D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 233 233 233 233 233 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1142.95699097288 -1142.99023828002 -0.033247307134 -1140.34352580655 2.646712473472 -1143.13437794178 -2.790852135237 -1143.34324193253 -0.208863990746 -1143.01956398130 0.323677951226 -1143.44173738637 -0.422173405065 -1143.48917675354 -0.047439367178 -1143.49777751453 -0.008600760983 -1143.49908682181 -0.001309307281 -1143.49918628241 -0.000099460603 -1143.49919366864 -0.000007386224 -1143.49923790232 -0.000044233682 -1143.49922976393 0.000008138391 -1143.49923888433 -0.000009120406 -1143.49923965263 -0.000000768295 -1143.49923970005 -0.000000047421 -1143.49923974284 -0.000000042789 -1143.49923974708 -0.000000004245 -1143.49923974725 -0.000000000165 -1143.49923974726 -0.000000000015 -1143.49923974730 -0.000000000034 -1143.49923975 22 1.139552868298e+03 -6.152036734131e+03 2.130966957790e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.82034942e+00 -8.31856191e-01 -5.35781877e-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 37 9 8 8 8 8 7 7 7 6 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 0.043083148 0.038248617 -0.004339633 0.005760696 0.016981668 0.012588529 -0.011502281 0.062940154 -0.005036245 -0.009496987 -0.097753864 0.008003662 0.088500746 0.044043861 -0.006200880 0.000597724 0.009749492 -0.000508035 -0.002635422 0.006409270 -0.000405036 -0.065182421 0.038264422 -0.001021496 -0.009755439 0.000628116 0.002324732 -0.009588849 -0.005687342 0.005237751 0.020099763 -0.009927999 -0.000144417 -0.001619678 -0.005388862 0.000440072 -0.003665047 0.007232067 -0.000243559 0.001651456 0.000061767 -0.000147663 0.007568102 0.013846931 -0.000984925 -0.006894197 -0.000705945 0.001836778 -0.013968972 -0.010889389 0.001275301 0.012678736 -0.071272459 0.005602963 0.002617415 -0.005412089 0.000375425 -0.012219130 -0.003103228 0.000679859 -0.017224673 0.009845177 -0.000227972 -0.029679495 -0.011959545 0.001837270 0.006350330 0.001445197 -0.000321174 -0.002535322 -0.000274190 -0.007275388 0.002453029 -0.000885303 -0.001422193 -0.003688789 -0.003025715 0.000294791 -0.000033373 -0.001351068 0.000680131 0.004163244 -0.006230469 0.000094196 -0.001481179 -0.004784192 0.000253051 -0.002988035 -0.006595175 -0.001413432 0.000679023 -0.007747772 -0.002319087 0.001409853 0.000030151 -0.000120622 -0.001382373 -0.000106526 0.000003078 0.000889859 0.000473919 -0.000097539 0.006890604 -0.006282118 0.000222575 0.002439685 -0.000313230 -0.000032285 -0.002291751 0.009495671 -0.009488584 0.097753864 0.019520743 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1143.52825851893 -1143.52827491715 -0.000016398217 -1143.52827467036 0.000000246794 -1143.52827487659 -0.000000206233 -1143.52827502049 -0.000000143904 -1143.52827504099 -0.000000020500 -1143.52827504259 -0.000000001601 -1143.52827504272 -0.000000000123 -1143.52827504273 -0.000000000015 -1143.52827504 9 1.138299064317e+03 -6.101688769135e+03 2.106547093094e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072438. IVT= 221412 IEndB= 221412 NGot= 939524096 MDV= 381138519 LenX= 381138519 LenY= 381071514 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.296676 -18.805226 -18.803352 -18.765557 -18.758676 -14.219209 -14.070922 -14.063411 -10.060053 -10.024425 -9.993982 -9.993871 -9.964036 -9.953440 -9.950320 -9.944704 -9.940645 -9.917475 -9.914491 -9.912671 -9.906470 -9.903316 -9.901137 -1.130415 -1.114472 -0.990732 -0.958847 -0.930300 -0.900040 -0.879927 -0.825560 -0.781445 -0.753499 -0.727195 -0.709728 -0.681476 -0.665826 -0.658967 -0.616424 -0.598310 -0.577936 -0.572862 -0.547369 -0.535669 -0.524926 -0.513006 -0.502089 -0.484405 -0.476320 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0.000006873 0.000018498 -0.000017922 -0.000003810 0.000001944 0.000035125 -0.000009318 -0.000013741 0.000016606 -0.000004910 0.000026338 -0.000034047 -0.000004765 -0.000017031 0.000010254 0.000006517 0.000002340 0.000035054 -0.000002810 -0.000004575 -0.000010962 0.000000090 0.000005470 -0.000004394 0.000005611 -0.000005561 0.000000235 0.000001861 -0.000003166 -0.000001551 -0.000001368 -0.000002734 0.000003430 -0.000001218 -0.000001600 -0.000004077 -0.000003640 0.000001748 0.000004520 -0.000001224 0.000000094 0.000002391 0.000010479 -0.000005689 -0.000002487 -0.000005309 -0.000002332 0.000001841 0.000006303 0.000002544 0.000001494 -0.000001142 -0.000000403 -0.000004585 -0.000001685 -0.000001496 -0.000002580 -0.000002362 0.000006909 0.000000588 0.000000522 0.000026063 -0.000004626 -0.000016236 305.17660319999976 AuxInfo=1/0/N:12,13,14,15,21,23,10,16,19,9,11,17,22,20,18,1,6,7,8,2,3,4,5/E:(1,2)(3,4)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1,23.1/rA:37FOO1O1O1NNNC3CC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s4s5;;s9;s6;s9;s9;s11s12;s11s13;s2s10;s7;s3s6s7;s17;s8s19;s17;s1s20;s21s22;s10;s10;s12;s13;s14;s15;s16;s16;s6;s7;s19;s21;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000285401 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H14FN3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 305.17660319999976 0 1 AuxInfo=1/0/N:12,13,14,15,21,23,10,16,19,9,11,17,22,20,18,1,6,7,8,2,3,4,5/E:(1,2)(3,4)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1,23.1/rA:37FOO1O1O1NNNC3CC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s4s5;;s9;s6;s9;s9;s11s12;s11s13;s2s10;s7;s3s6s7;s17;s8s19;s17;s1s20;s21s22;s10;s10;s12;s13;s14;s15;s16;s16;s6;s7;s19;s21;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14872.inp" -scrdir="/scratch/" chk=000285401-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000285401 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 19 16 16 16 16 14 14 14 12 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 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000028 0.042516 0.009189 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.151524e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1713.3143651454 258 608 258 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.17660319999976 AuxInfo=1/0/N:12,13,14,15,21,23,10,16,19,9,11,17,22,20,18,1,6,7,8,2,3,4,5/E:(1,2)(3,4)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1,23.1/rA:37FOO1O1O1NNNC3CC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s4s5;;s9;s6;s9;s9;s11s12;s11s13;s2s10;s7;s3s6s7;s17;s8s19;s17;s1s20;s21s22;s10;s10;s12;s13;s14;s15;s16;s16;s6;s7;s19;s21;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.437913 0.000000 6.561034 6.974711 0.000000 4.274135 13.644908 7.059802 0.000000 2.672187 14.624353 7.734337 2.278968 0.000000 7.901871 6.728642 2.359009 7.052007 8.361501 0.000000 5.645360 8.748599 2.359555 4.928332 6.047392 2.333229 0.000000 2.985589 13.555856 6.741343 1.296057 1.286361 7.166955 4.883631 0.000000 11.860847 3.095664 5.373242 11.329713 12.610973 4.286715 6.564623 11.440080 0.000000 13.324833 2.429691 6.793065 12.847725 14.127991 5.808159 8.083223 12.960795 1.521760 0.000000 9.163816 5.390289 2.995748 8.479991 9.765104 1.428955 3.718927 8.583835 2.859655 4.381411 0.000000 11.600253 4.421828 5.388678 10.579298 12.056747 3.730630 6.061537 10.834265 1.417940 2.556437 2.453099 0.000000 10.842643 3.073905 4.283156 10.755291 11.827327 3.779953 5.854219 10.717752 1.419702 2.566340 2.444427 2.429204 0.000000 10.329095 5.403758 4.391542 9.171536 10.678131 2.427586 4.727881 9.446038 2.463159 3.857609 1.419170 1.409318 2.809626 0.000000 9.464616 4.365037 2.922929 9.377831 10.417967 2.512024 4.461298 9.313108 2.473510 3.870311 1.419683 2.825589 1.409763 2.450256 0.000000 13.856095 1.475353 7.342616 13.606174 14.792650 6.608553 8.801795 13.656990 2.575770 1.539906 5.213415 3.650602 3.212404 4.846188 4.527267 0.000000 4.230452 9.805328 2.964120 4.134622 4.840529 3.699737 1.415724 3.786299 7.830625 9.336117 5.030089 7.425921 6.989973 6.118543 5.580220 9.989994 0.000000 6.625553 7.363477 1.264811 6.341859 7.354895 1.396945 1.416362 6.238090 5.297731 6.800598 2.538264 4.980489 4.480390 3.766594 3.075336 7.484718 2.535876 0.000000 3.739090 11.104588 4.360242 2.720920 3.637022 4.724489 2.417761 2.469751 8.981213 10.500472 6.130362 8.426956 8.249255 7.058049 6.845995 11.199501 1.414082 3.770932 0.000000 2.466937 12.244872 5.354080 2.373509 2.386338 6.058373 3.725986 1.482211 10.266866 11.778661 7.438305 9.781998 9.448988 8.429072 8.039249 12.432515 2.459096 4.986500 1.411876 0.000000 3.695846 9.787057 2.865962 5.005285 5.096344 4.428303 2.504527 4.314373 8.185350 9.636495 5.565270 8.018192 7.146899 6.826129 5.771439 10.178356 1.426691 3.059728 2.448433 2.833570 0.000000 1.393386 12.221081 5.293578 3.688232 2.883014 6.518991 4.252450 2.552168 10.529440 12.007567 7.800052 10.227755 9.556156 8.944936 8.163925 12.574209 2.838164 5.263839 2.444439 1.417301 2.448093 0.000000 2.394384 11.059247 4.217792 4.813433 4.285627 5.819656 3.768897 3.823948 9.571232 11.008893 6.970757 9.423720 8.497029 8.226498 7.138963 11.515386 2.448821 4.461627 2.809451 2.440986 1.405560 1.405932 0.000000 13.605003 2.545762 7.075785 13.307589 14.511172 6.293709 8.505086 13.369295 2.175438 1.107639 4.884908 3.296425 2.870931 4.508638 4.210759 2.141758 9.707890 7.191330 10.909355 12.152701 9.921699 12.313906 11.268556 0.000000 13.981548 3.367209 7.528320 13.193064 14.610782 6.250268 8.575336 13.407369 2.161556 1.106842 4.864513 2.626788 3.465609 4.033962 4.634113 2.155669 9.892350 7.378452 10.974084 12.299442 10.321461 12.635994 11.713823 1.778578 0.000000 12.495117 4.916681 6.421740 11.192224 12.794316 4.593287 6.888899 11.546880 2.180588 2.763242 3.440475 1.096872 3.429006 2.166274 3.922386 3.867216 8.283847 5.914585 9.192604 10.575442 8.972098 11.111209 10.375712 3.548600 2.369353 0.000000 11.232617 2.446405 4.721326 11.503017 12.423020 4.674584 6.575023 11.367359 2.166929 2.756885 3.435166 3.418044 1.093972 3.903552 2.169450 3.067313 7.592100 5.164723 8.915741 10.036826 7.560584 10.004219 8.849543 2.792606 3.819428 4.330949 0.000000 10.341915 6.417360 4.902583 8.731915 10.412638 2.637531 4.699657 9.148044 3.452219 4.728895 2.187530 2.173152 3.908177 1.098592 3.448769 5.733577 6.115139 4.032361 6.864902 8.269861 7.020248 8.948547 8.389102 5.411499 4.707314 2.485353 5.002091 0.000000 8.742086 4.813281 2.210696 9.103967 9.925159 2.761216 4.199843 8.893932 3.462297 4.746998 2.175410 3.916523 2.181625 3.437601 1.090940 5.250334 5.109020 2.789436 6.462548 7.540007 5.058193 7.497615 6.370716 4.967956 5.603133 5.013300 2.510806 4.349359 0.000000 14.964383 2.129476 8.442917 14.659182 15.882384 7.653880 9.877378 14.737246 3.506894 2.175938 6.248308 4.469579 4.263122 5.760836 5.604758 1.111035 11.082925 8.570018 12.280160 13.525419 11.284026 13.680314 12.622280 2.530260 2.388701 4.469181 4.066040 6.578372 6.335423 0.000000 13.598212 2.140933 7.204682 13.224065 14.451258 6.364474 8.522652 13.308609 2.758340 2.188124 5.043002 3.554460 3.400706 4.630985 4.517590 1.110421 9.718507 7.265854 10.881683 12.121728 9.965674 12.310536 11.300458 3.071145 2.595267 3.743712 3.451849 5.436944 5.263724 1.807534 0.000000 8.075413 7.417315 3.243289 6.659812 8.201214 1.022536 2.443161 6.954375 4.761725 6.254479 2.069945 3.919625 4.514257 2.512814 3.378756 7.124402 3.854867 2.082538 4.613830 6.011565 4.848884 6.682215 6.182344 6.805314 6.536161 4.593482 5.490730 2.270966 3.759827 8.122676 6.819415 0.000000 6.120091 9.137824 3.247688 4.609710 6.080877 2.452928 1.022115 4.835012 6.720350 8.238051 3.875883 6.010887 6.210094 4.614842 4.877952 9.030372 2.065279 2.100270 2.517237 3.927000 3.378855 4.742249 4.514095 8.720395 8.606394 6.714062 7.043007 4.350965 4.823162 10.073666 8.707065 2.120669 0.000000 4.605946 11.362960 4.917570 2.300851 3.888889 4.752436 2.667520 2.606945 9.033744 10.553161 6.180962 8.319768 8.459641 6.917230 7.089153 11.316756 2.201018 4.082889 1.095124 2.143370 3.458338 3.417160 3.903679 11.014548 10.922548 8.982152 9.226929 6.557749 6.866524 12.370623 10.962600 4.406580 2.319232 0.000000 4.572330 8.894618 2.140840 6.064888 6.170916 4.150308 2.751745 5.404851 7.507842 8.907297 5.077285 7.506290 6.368156 6.429310 5.044794 9.387430 2.178592 2.760019 3.433749 3.924353 1.090818 3.439894 2.179008 9.144566 9.665573 8.517626 6.676949 6.787522 4.215314 10.490607 9.226483 4.778382 3.753341 4.362582 0.000000 2.586338 11.254076 4.664418 5.785863 4.947941 6.544744 4.672432 4.701517 10.026125 11.409273 7.576843 10.017763 8.856428 8.898866 7.557840 11.838258 3.446007 5.152645 3.903222 3.423280 2.175496 2.153368 1.093923 11.611032 12.185307 11.014252 9.083031 9.163372 6.683157 12.939551 11.663793 7.019140 5.496318 4.997138 2.523672 0.000000 13.798804 0.989563 7.457954 14.137747 15.054920 7.341781 9.277160 14.013181 3.937293 3.300565 6.059938 5.193487 3.843128 6.122657 5.022014 2.034601 10.281178 7.904935 11.587702 12.689639 10.200152 12.615277 11.432317 3.495281 4.140493 5.665614 3.183203 7.115651 5.371698 2.452303 2.376370 8.044440 9.697804 11.879101 9.289070 11.578325 0.000000 C15H14FN3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.17660319999976 AuxInfo=1/0/N:12,13,14,15,21,23,10,16,19,9,11,17,22,20,18,1,6,7,8,2,3,4,5/E:(1,2)(3,4)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1,23.1/rA:37FOO1O1O1NNNC3CC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s4s5;;s9;s6;s9;s9;s11s12;s11s13;s2s10;s7;s3s6s7;s17;s8s19;s17;s1s20;s21s22;s10;s10;s12;s13;s14;s15;s16;s16;s6;s7;s19;s21;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8980265 0.0682065 0.0638645 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= 13861 NPrTT= 72156 LenC2= 10273 LenP2D= 32470. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.57D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 233 233 233 233 233 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1142.96471381937 -1142.99769882718 -0.032985007808 -1140.32554457844 2.672154248734 -1143.07024582804 -2.744701249597 -1143.24265988958 -0.172414061547 -1143.21909745832 0.023562431266 -1143.45498270950 -0.235885251184 -1143.52480053115 -0.069817821648 -1143.52693912470 -0.002138593549 -1143.52809011417 -0.001150989471 -1143.52812873851 -0.000038624338 -1143.52814632289 -0.000017584386 -1143.52828166926 -0.000135346367 -1143.52823001080 0.000051658461 -1143.52828328009 -0.000053269292 -1143.52829173520 -0.000008455108 -1143.52829218778 -0.000000452581 -1143.52829230337 -0.000000115583 -1143.52829232169 -0.000000018321 -1143.52829232361 -0.000000001922 -1143.52829232377 -0.000000000164 -1143.52829232375 0.000000000020 -1143.52829232 22 1.138298948873e+03 -6.101688668630e+03 2.106547062287e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072862. IVT= 221836 IEndB= 221836 NGot= 939524096 MDV= 381138095 LenX= 381138095 LenY= 381071090 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566862248. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 8.45D+02 1.50D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 6.54D+02 7.13D+00. 111 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 1.56D+00 1.16D-01. 111 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 2.02D-03 3.60D-03. 95 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 4.71D-07 7.12D-05. 23 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 3.76D-11 1.13D-06. 2 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 9.53D-15 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 564 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 385.150 -4.676 208.942 -4.017 -6.590 90.395 621.637 -33.131 512.322 -12.228 -29.513 137.820 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2891S 2018-03-29T01:16:57.000+02:00 -24.29668 -18.80523 -18.80335 -18.76556 -18.75868 -14.21921 -14.07092 -14.06341 -10.06005 -10.02443 -9.99398 -9.99387 -9.96404 -9.95344 -9.95032 -9.94470 -9.94065 -9.91748 -9.91449 -9.91267 -9.90647 -9.90332 -9.90114 -1.13042 -1.11447 -0.99073 -0.95885 -0.93030 -0.90004 -0.87993 -0.82556 -0.78145 -0.75350 -0.72720 -0.70973 -0.68148 -0.66583 -0.65897 -0.61642 -0.59831 -0.57794 -0.57286 -0.54737 -0.53567 -0.52492 -0.51301 -0.50209 -0.48440 -0.47632 -0.46819 -0.46677 -0.46418 -0.43831 -0.43731 -0.42640 -0.42417 -0.41252 -0.41019 -0.40460 -0.40092 -0.38475 -0.38090 -0.37278 -0.36935 -0.36775 -0.35976 -0.33885 -0.33590 -0.33537 -0.31533 -0.30433 -0.29791 -0.28529 -0.27406 -0.27258 -0.26898 -0.26077 -0.24068 -0.23731 -0.23206 -0.22571 -0.22335 -0.19824 -0.14306 -0.07305 -0.06082 -0.04301 -0.03645 -0.00387 0.00117 0.01248 0.03321 0.05948 0.07420 0.07611 0.08333 0.08917 0.09874 0.10343 0.10812 0.11923 0.12655 0.12920 0.13684 0.13853 0.14437 0.14871 0.15861 0.16522 0.16743 0.17905 0.18375 0.19007 0.19536 0.21041 0.22159 0.22419 0.22842 0.23395 0.23872 0.23992 0.25221 0.25406 0.25993 0.26865 0.28033 0.28332 0.29832 0.30031 0.30117 0.30538 0.30914 0.31075 0.32144 0.32542 0.32985 0.33983 0.34277 0.34551 0.35440 0.35736 0.36279 0.36784 0.36970 0.37486 0.37712 0.37905 0.38823 0.39428 0.40326 0.40896 0.41151 0.41730 0.43376 0.44124 0.45093 0.46339 0.46428 0.46931 0.47900 0.48329 0.49808 0.51045 0.51246 0.51424 0.53549 0.54193 0.54806 0.54979 0.57027 0.57922 0.58883 0.61002 0.62125 0.62355 0.63365 0.64569 0.64950 0.65864 0.66238 0.67196 0.68178 0.72917 0.73542 0.74775 0.75553 0.76950 0.78236 0.78758 0.80061 0.80303 0.83653 0.85312 0.85760 0.86780 0.89408 0.90647 0.90684 0.91871 0.92396 0.93989 0.94243 0.95735 0.96308 0.98000 0.98917 0.99283 1.00653 1.02994 1.03964 1.06531 1.07385 1.08292 1.09864 1.11562 1.11928 1.12646 1.13733 1.19540 1.20106 1.23432 1.28285 1.33120 1.33743 1.36591 1.37063 1.38614 1.43091 1.48021 1.51273 1.55038 1.62062 1.72046 1.74612 1.94125 22.22140 22.31186 22.38962 22.50182 22.50341 22.54275 22.55728 22.57536 22.59286 22.62474 22.65810 22.66997 22.71540 22.73357 22.78370 31.33531 31.44855 31.50494 41.44539 41.46386 41.53577 41.55182 52.97579 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 F O O O O N N N C 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 -0.152600 -0.463393 -0.284036 -0.216334 -0.173071 -0.495677 -0.515463 0.020720 0.483076 -0.542639 0.474440 -0.428664 -0.378441 -0.453508 -0.332804 -0.307041 0.546341 0.277466 -0.601446 0.282752 -0.308858 0.201622 -0.313357 0.236052 0.199344 0.231424 0.282754 0.212935 0.300280 0.198182 0.202910 0.291501 0.301543 0.284302 0.324270 0.266515 0.348902 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 F O O O O N N N C C C C C C C C C C C C C C C -0.152600 -0.114491 -0.284036 -0.216334 -0.173071 -0.204176 -0.213920 0.020720 0.483076 -0.107242 0.474440 -0.197240 -0.095687 -0.240573 -0.032524 0.094051 0.546341 0.277466 -0.317144 0.282752 0.015412 0.201622 -0.046842 0.00000 3.17669530e+00 -8.16758483e-01 5.95877823e-01 3.85150095e+02 -4.67598966e+00 2.08942302e+02 -4.01687458e+00 -6.58993842e+00 9.03947769e+01 -6.0578 -0.0012 -0.0009 0.0006 0.7328 4.4589 11.1688 19.6973 23.9059 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0261 19.6953 23.8906 30.7844 45.1095 58.8480 68.5889 95.8404 118.7002 126.2156 147.7134 179.0772 181.3371 213.9635 233.0232 252.9176 274.2837 303.2698 344.6057 355.8189 363.1109 376.4328 392.4406 409.0544 426.0396 435.3702 454.8349 487.8969 529.8410 549.4857 557.8862 584.9121 617.5034 632.9539 656.4529 679.2379 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