Gaussian 09 GINC-KIMIK2024 CBGUSER 000167004 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 334.2209999999998 0 1 AuxInfo=1/0/N:14,23,24,19,20,12,13,25,26,21,22,10,11,15,16,8,9,17,18,6,7,5,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.2,23.1,24.1/rA:41OOO1O1N2N2N2C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s1s8;s2s9;s8;s9;s12s13;;;s1s3s15;s2s4s16;s15;s16;s6s15;s7s16;s19;s20;s6s23;s7s24;s10;s10;s11;s11;s12;s13;s14;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26997.inp" -scrdir="/scratch/" chk=000167004.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000167004 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 16 16 16 16 14 14 14 12 12 12 12 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 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 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 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 16 16 19 19 20 20 21 22 23 23 24 24 25 26 10 17 11 18 17 18 8 9 21 25 22 26 10 12 11 13 27 28 29 30 14 31 14 32 33 17 19 21 18 20 22 23 34 24 35 36 37 25 38 26 39 40 41 1.4316 1.3689 1.422 1.3616 1.2392 1.2212 1.3483 1.352 1.3519 1.3519 1.3519 1.3519 1.5005 1.3815 1.4924 1.3855 1.0966 1.0968 1.097 1.0971 1.3905 1.0845 1.3905 1.0848 1.0858 1.4525 1.3904 1.3856 1.4847 1.3741 1.3693 1.3905 1.0866 1.3905 1.0855 1.0853 1.0843 1.3856 1.084 1.3856 1.084 1.0852 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 10 11 8 21 22 5 5 10 5 5 11 1 1 1 8 8 27 2 2 2 9 9 29 8 8 14 9 9 14 12 12 13 17 17 19 18 18 20 1 1 3 2 2 4 15 15 23 16 16 24 6 6 15 7 7 16 19 19 25 20 20 26 6 6 23 7 7 24 1 2 5 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 17 18 9 25 26 10 12 12 11 13 13 8 27 28 27 28 28 9 29 30 29 30 30 14 31 31 14 32 32 13 33 33 19 21 21 20 22 22 3 15 15 4 16 16 23 34 34 24 35 35 15 36 36 16 37 37 25 38 38 26 39 39 23 40 40 24 41 41 116.9446 116.0423 116.0563 116.3653 116.3675 116.2653 124.6463 119.0884 116.5828 124.037 119.3801 109.0542 109.9465 109.2303 110.6932 109.5362 108.3594 109.3556 110.1124 109.4025 110.5363 109.3902 108.0193 117.616 122.0314 120.3525 117.914 121.8238 120.2621 119.7304 120.135 120.1346 121.0389 121.0541 117.907 119.8863 119.8993 120.2144 123.8395 111.6525 124.5079 125.9834 110.7509 123.2657 119.7359 121.2078 119.0562 118.5828 122.1191 119.2981 124.0443 113.0907 122.865 122.8861 113.2215 123.8924 117.9049 121.0156 121.0795 117.9048 121.0219 121.0733 124.0426 115.1777 120.7797 124.0444 115.1811 120.7745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 10 10 18 18 18 11 11 9 9 8 8 25 25 21 21 26 26 22 22 5 5 5 12 12 12 5 5 10 10 5 5 5 13 13 13 5 5 11 11 8 8 31 31 9 9 32 32 19 19 21 21 17 17 21 21 17 17 19 19 20 20 22 22 18 18 22 22 18 18 20 20 15 15 34 34 16 16 35 35 19 19 38 38 20 20 39 39 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 10 10 10 17 17 11 11 11 18 18 8 8 9 9 21 21 25 25 22 22 26 26 10 10 10 10 10 10 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19 21 21 21 21 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 8 27 28 3 15 9 29 30 4 16 10 12 11 13 15 36 23 40 16 37 24 41 1 27 28 1 27 28 14 31 14 31 2 29 30 2 29 30 14 32 14 32 13 33 13 33 12 33 12 33 1 3 1 3 23 34 23 34 6 36 6 36 2 4 2 4 24 35 24 35 7 37 7 37 25 38 25 38 26 39 26 39 6 40 6 40 7 41 7 41 179.9989 58.4619 -60.3198 -0.0012 -179.937 -179.9979 -58.3567 60.2135 0.0087 -179.9378 -179.9476 -0.0057 -179.9792 0.0013 0.0068 -179.9872 -0.006 180.0 -0.0007 179.9968 0.0041 179.9971 89.9447 -148.9729 -29.5469 -90.0006 31.0819 150.5078 0.0075 -179.8355 179.9478 0.1048 -90.0241 148.5907 29.7719 89.9944 -31.3907 -150.2095 0.0011 179.8646 179.9811 -0.1554 -0.0046 -179.9255 179.8412 -0.0797 0.0007 179.9216 -179.8651 0.0558 179.9488 0.0134 -0.0655 179.9992 -179.9981 -0.0074 0.0157 -179.9936 -179.9981 -0.0046 -0.0119 179.9816 179.9461 -0.0022 -0.0551 179.9966 -179.9967 0.0027 0.0045 -179.9961 179.9976 0.0005 -0.0036 179.9993 -0.0149 179.9925 179.9942 0.0015 -0.0013 179.9975 179.9992 -0.002 0.0103 -179.996 -179.9971 -0.0034 -0.0031 -179.9958 179.9981 0.0054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 211 246 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 41 41 41 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= 17391 NPrTT= 90691 LenC2= 13592 LenP2D= 41466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 1.24D-03 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00150 0.00166 0.00907 0.01006 0.01131 0.01698 0.01904 0.01971 0.01974 0.02116 0.02195 0.02214 0.02220 0.02234 0.02244 0.02248 0.02249 0.02257 0.02274 0.02277 0.02293 0.02297 0.02303 0.02312 0.02320 0.02329 0.02338 0.02435 0.02448 0.02642 0.02960 0.04629 0.05973 0.06243 0.06396 0.06875 0.07257 0.11170 0.11424 0.13890 0.14551 0.14973 0.15928 0.15989 0.15998 0.16000 0.16000 0.16001 0.16001 0.16012 0.16029 0.16052 0.21325 0.21986 0.22005 0.22115 0.22274 0.22990 0.23197 0.23269 0.23439 0.23557 0.23832 0.24206 0.24819 0.24912 0.25003 0.25071 0.25161 0.25198 0.25844 0.28391 0.29386 0.31533 0.32843 0.33970 0.34004 0.34041 0.34203 0.34401 0.35139 0.35235 0.35312 0.35348 0.35381 0.35404 0.35447 0.35480 0.35516 0.35567 0.35784 0.36121 0.38169 0.39368 0.43788 0.44110 0.44403 0.44981 0.45347 0.46176 0.46513 0.47382 0.47821 0.48304 0.49085 0.50202 0.50758 0.51866 0.52929 0.53120 0.53897 0.54024 0.54318 0.58931 0.87951 0.91938 RFO step: Lambda=-1.12981882D-08. 1 2 3 0.00209481 0.00000293 0.00000000 0.00000157 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.80299 2.64207 2.80331 2.64204 2.37098 2.37096 2.57945 2.57907 2.57736 2.58514 2.57748 2.58510 2.86271 2.67202 2.86269 2.67242 2.08918 2.08755 2.08948 2.08712 2.66983 2.06314 2.66946 2.06335 2.06933 2.81661 2.68031 2.68373 2.81676 2.68031 2.68390 2.66237 2.06890 2.66234 2.06891 2.06707 2.06717 2.67520 2.06737 2.67518 2.06737 2.07093 2.07095 2.01744 2.02002 2.06916 2.04751 2.04756 1.98395 2.14108 2.15811 1.98543 2.14111 2.15653 1.89895 1.90847 1.90908 1.93913 1.93275 1.87519 1.89867 1.90768 1.90839 1.94114 1.93112 1.87653 2.06304 2.09375 2.12639 2.06300 2.09357 2.12661 2.08895 2.09703 2.09720 2.06820 2.14733 2.06765 2.06811 2.14722 2.06784 2.14579 1.95556 2.18183 2.14693 1.95466 2.18160 2.07412 2.07841 2.13066 2.07402 2.07852 2.13065 2.15168 2.03049 2.10100 2.15145 2.03073 2.10098 2.07031 2.11454 2.09834 2.07033 2.11452 2.09834 2.15508 2.01849 2.10961 2.15516 2.01852 2.10951 3.00839 0.88763 -1.16146 -0.01424 3.12842 -2.94933 -0.82675 1.22310 0.01954 -3.12315 3.12628 -0.00542 -3.12114 0.00521 0.00176 -3.13440 0.00313 -3.13932 -0.00223 3.13203 -0.00362 3.13901 3.02934 -1.15190 0.93058 -0.12226 1.97968 -2.22102 0.00206 -3.13829 -3.12864 0.01420 -2.97949 1.20165 -0.88277 0.17750 -1.92454 2.27422 -0.00165 3.13799 3.12320 -0.02035 0.00161 -3.14070 -3.14125 -0.00038 -0.00181 3.14051 -3.14141 0.00091 3.09859 -0.04190 -0.04726 3.09544 -3.14114 0.00047 0.00451 -3.13707 3.14026 -0.00697 -0.00558 3.13037 -3.08935 0.05112 0.05827 -3.08445 -3.14134 0.00022 -0.00549 3.13607 -3.14083 0.00838 0.00679 -3.12719 -0.00005 3.14094 3.14152 -0.00067 0.00016 -3.14080 -3.14140 0.00082 -0.00399 3.13851 3.13820 -0.00249 0.00465 -3.13803 -3.13756 0.00294 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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0.00026 0.00029 0.00030 0.00008 0.00021 -0.00130 -0.00138 -0.00140 -0.00017 -0.00010 -0.00009 0.00002 -0.00003 -0.00005 -0.00002 0.00005 -0.00010 0.00004 0.00003 0.00003 -0.00002 0.00002 0.00030 0.00030 0.00026 0.00018 0.00019 0.00015 -0.00001 0.00001 0.00012 0.00013 -0.00069 -0.00065 -0.00059 -0.00068 -0.00063 -0.00057 0.00005 0.00002 0.00003 0.00001 0.00001 0.00003 0.00000 0.00002 -0.00003 -0.00005 0.00000 -0.00002 0.00045 0.00058 0.00053 0.00066 0.00001 -0.00001 -0.00007 -0.00009 0.00002 -0.00006 0.00011 0.00003 -0.00018 -0.00011 -0.00021 -0.00014 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00004 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00013 -0.00001 0.00012 -0.00003 0.00001 -0.00003 0.00000 -0.00004 0.00008 0.00007 -0.00017 0.00011 -0.00002 -0.00003 -0.00006 0.00004 0.00002 -0.00003 0.00000 -0.00002 0.00001 0.00004 0.00000 -0.00004 -0.00003 0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00004 0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00011 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00003 0.00005 0.00002 0.00006 -0.00011 0.00002 -0.00001 0.00003 0.00000 0.00005 0.00020 -0.00012 0.00000 -0.00012 -0.00002 0.00000 0.00002 0.00001 0.00002 -0.00004 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00009 0.00000 0.00008 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00041 -0.00047 -0.00048 0.00001 0.00004 -0.00322 -0.00334 -0.00334 -0.00004 0.00003 0.00017 0.00006 -0.00009 -0.00009 -0.00002 0.00004 -0.00012 0.00000 0.00002 0.00007 0.00004 0.00006 0.00103 0.00112 0.00117 0.00115 0.00124 0.00128 0.00000 -0.00008 -0.00013 -0.00020 -0.00045 -0.00043 -0.00020 -0.00045 -0.00043 -0.00020 0.00006 0.00007 0.00006 0.00007 -0.00003 -0.00001 0.00005 0.00007 0.00000 -0.00002 -0.00001 -0.00003 0.00092 0.00094 0.00101 0.00103 -0.00002 -0.00005 -0.00011 -0.00013 0.00004 -0.00002 0.00013 0.00007 -0.00059 -0.00052 -0.00063 -0.00056 0.00004 0.00004 0.00008 0.00008 -0.00004 -0.00009 -0.00008 -0.00013 -0.00002 0.00001 0.00001 0.00003 -0.00003 -0.00003 -0.00002 -0.00002 0.00014 0.00001 0.00011 -0.00001 -0.00004 -0.00006 -0.00003 -0.00006 2.80307 2.64214 2.80314 2.64215 2.37096 2.37093 2.57939 2.57911 2.57738 2.58512 2.57748 2.58509 2.86273 2.67206 2.86268 2.67238 2.08916 2.08756 2.08950 2.08713 2.66980 2.06313 2.66949 2.06334 2.06933 2.81660 2.68034 2.68371 2.81672 2.68034 2.68388 2.66235 2.06890 2.66233 2.06891 2.06707 2.06716 2.67523 2.06737 2.67520 2.06737 2.07093 2.07095 2.01742 2.01992 2.06918 2.04751 2.04756 1.98393 2.14108 2.15812 1.98541 2.14109 2.15658 1.89897 1.90852 1.90896 1.93915 1.93273 1.87522 1.89867 1.90773 1.90859 1.94102 1.93112 1.87641 2.06303 2.09375 2.12641 2.06302 2.09359 2.12658 2.08896 2.09705 2.09717 2.06819 2.14734 2.06764 2.06810 2.14724 2.06783 2.14580 1.95553 2.18185 2.14684 1.95467 2.18168 2.07412 2.07839 2.13067 2.07402 2.07851 2.13065 2.15169 2.03046 2.10102 2.15146 2.03071 2.10099 2.07030 2.11456 2.09832 2.07033 2.11453 2.09833 2.15508 2.01851 2.10959 2.15516 2.01853 2.10950 3.00799 0.88715 -1.16194 -0.01423 3.12846 -2.95255 -0.83009 1.21976 0.01950 -3.12312 3.12645 -0.00536 -3.12123 0.00512 0.00174 -3.13437 0.00301 -3.13932 -0.00221 3.13210 -0.00359 3.13907 3.03037 -1.15078 0.93175 -0.12112 1.98092 -2.21974 0.00206 -3.13836 -3.12877 0.01399 -2.97994 1.20122 -0.88296 0.17705 -1.92497 2.27403 -0.00159 3.13806 3.12326 -0.02027 0.00158 -3.14071 -3.14120 -0.00032 -0.00181 3.14049 -3.14142 0.00088 3.09951 -0.04096 -0.04625 3.09647 -3.14117 0.00042 0.00440 -3.13720 3.14031 -0.00698 -0.00545 3.13045 -3.08994 0.05060 0.05763 -3.08501 -3.14129 0.00026 -0.00541 3.13615 -3.14087 0.00829 0.00671 -3.12732 -0.00007 3.14095 3.14153 -0.00064 0.00013 -3.14083 -3.14142 0.00080 -0.00385 3.13852 3.13832 -0.00250 0.00462 -3.13809 -3.13759 0.00288 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.008667 0.002094 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.096619e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 15 16 16 16 19 19 20 20 21 22 23 23 24 24 25 26 10 17 11 18 17 18 8 9 21 25 22 26 10 12 11 13 27 28 29 30 14 31 14 32 33 17 19 21 18 20 22 23 34 24 35 36 37 25 38 26 39 40 41 1.4833 1.3981 1.4834 1.3981 1.2547 1.2547 1.365 1.3648 1.3639 1.368 1.3639 1.368 1.5149 1.414 1.5149 1.4142 1.1055 1.1047 1.1057 1.1045 1.4128 1.0918 1.4126 1.0919 1.095 1.4905 1.4184 1.4202 1.4906 1.4184 1.4203 1.4089 1.0948 1.4089 1.0948 1.0938 1.0939 1.4157 1.094 1.4156 1.094 1.0959 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 10 11 8 21 22 5 5 10 5 5 11 1 1 1 8 8 27 2 2 2 9 9 29 8 8 14 9 9 14 12 12 13 17 17 19 18 18 20 1 1 3 2 2 4 15 15 23 16 16 24 6 6 15 7 7 16 19 19 25 20 20 26 6 6 23 7 7 24 1 2 5 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 17 18 9 25 26 10 12 12 11 13 13 8 27 28 27 28 28 9 29 30 29 30 30 14 31 31 14 32 32 13 33 33 19 21 21 20 22 22 3 15 15 4 16 16 23 34 34 24 35 35 15 36 36 16 37 37 25 38 38 26 39 39 23 40 40 24 41 41 115.5909 115.7389 118.5541 117.3138 117.3164 113.6719 122.6751 123.6504 113.7569 122.6768 123.5602 108.802 109.3471 109.382 111.1038 110.7382 107.4405 108.7858 109.3019 109.3424 111.2194 110.6452 107.5175 118.2037 119.963 121.8333 118.2015 119.9525 121.846 119.6882 120.151 120.1608 118.4989 123.0332 118.4675 118.494 123.0268 118.4783 122.945 112.0451 125.0099 123.0098 111.994 124.9962 118.8384 119.084 122.0776 118.8324 119.0902 122.0773 123.2824 116.3382 120.3786 123.269 116.3525 120.3772 118.6199 121.1542 120.2259 118.621 121.1531 120.2258 123.4771 115.6511 120.8718 123.4815 115.6524 120.8661 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 10 10 18 18 18 11 11 9 9 8 8 25 25 21 21 26 26 22 22 5 5 5 12 12 12 5 5 10 10 5 5 5 13 13 13 5 5 11 11 8 8 31 31 9 9 32 32 19 19 21 21 17 17 21 21 17 17 19 19 20 20 22 22 18 18 22 22 18 18 20 20 15 15 34 34 16 16 35 35 19 19 38 38 20 20 39 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 10 10 10 17 17 11 11 11 18 18 8 8 9 9 21 21 25 25 22 22 26 26 10 10 10 10 10 10 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19 21 21 21 21 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 8 27 28 3 15 9 29 30 4 16 10 12 11 13 15 36 23 40 16 37 24 41 1 27 28 1 27 28 14 31 14 31 2 29 30 2 29 30 14 32 14 32 13 33 13 33 12 33 12 33 1 3 1 3 23 34 23 34 6 36 6 36 2 4 2 4 24 35 24 35 7 37 7 37 25 38 25 38 26 39 26 39 6 40 6 40 7 41 7 172.3683 50.8572 -66.5468 -0.8161 179.2454 -168.9842 -47.3693 70.0786 1.1196 -178.9434 179.1225 -0.3104 -178.8283 0.2983 0.101 -179.5881 0.1794 -179.8699 -0.1277 179.4524 -0.2076 179.8521 173.5682 -65.9991 53.3184 -7.0052 113.4274 -127.255 0.1181 -179.8105 -179.258 0.8134 -170.7124 68.8496 -50.5787 10.1698 -110.2682 130.3035 -0.0945 179.7935 178.9462 -1.1658 0.0925 -179.949 -179.9803 -0.0219 -0.1036 179.9379 -179.9894 0.0521 177.536 -2.401 -2.7077 177.3554 -179.9741 0.027 0.2583 -179.7406 179.9237 -0.3993 -0.3199 179.3571 -177.0066 2.9289 3.3386 -176.7259 -179.9853 0.0129 -0.3145 179.6836 -179.956 0.4801 0.3891 -179.1748 -0.003 179.9626 179.9958 -0.0386 0.0092 -179.9548 -179.9889 0.0471 -0.2283 179.8234 179.8057 -0.1426 0.2667 -179.796 -179.769 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 334.2209999999998 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4.736234 10.996568 6.478761 11.096214 6.800710 5.131564 4.720429 1.782574 0.000000 2.419659 6.113601 4.715483 8.071943 3.414316 4.779815 9.107750 2.175607 3.871723 2.816410 5.381089 1.091768 3.445269 2.194342 4.157774 8.334508 3.713613 7.478788 5.559368 9.715337 3.697803 8.038988 6.346905 10.644042 5.975925 10.326424 3.520059 3.639300 5.837307 5.826411 0.000000 6.114698 2.425510 8.083027 4.683967 3.414335 9.111115 4.800497 3.871870 2.175774 5.381149 2.814690 3.445481 1.091876 2.194388 8.344180 4.147215 7.487128 3.695666 9.732231 5.533271 8.040925 3.718586 10.661112 6.327383 10.337542 5.975574 5.834795 5.827916 3.488589 3.661098 4.371003 0.000000 4.853949 4.856309 7.110290 7.082752 3.915273 6.958639 6.971275 3.425165 3.425255 4.753168 4.752256 2.179288 2.179218 1.095041 6.684160 6.671768 6.208075 6.192328 8.083204 8.055243 6.071376 6.083290 8.789221 8.765077 8.251597 8.244907 5.369131 5.445566 5.349751 5.459833 2.538755 2.538985 0.000000 4.055075 11.117571 2.569279 12.386163 7.461574 3.941236 14.820298 6.398985 8.707484 5.051285 9.849682 6.784877 9.074207 8.189065 2.172560 13.512085 2.685032 12.286883 1.094816 14.769873 3.430251 13.593541 2.195861 15.942360 3.439579 15.918023 5.000278 5.188736 9.961001 9.844187 6.168119 10.149098 8.704508 0.000000 11.119346 4.054609 12.385394 2.569396 7.464293 14.823967 3.941326 8.703238 6.391122 9.853670 5.054293 9.055570 6.757998 8.159384 13.513926 2.172631 12.288027 2.685089 14.770942 1.094820 13.596923 3.430478 15.944027 2.195850 15.920934 3.439572 9.932321 9.887248 4.970662 5.234129 10.128100 6.129678 8.665021 14.867192 0.000000 2.461375 8.700279 4.054171 10.574906 5.595038 2.092959 11.698269 4.244713 6.380301 3.860576 7.837650 3.730638 6.127016 4.884660 2.187369 10.965663 2.802595 10.061602 3.437685 12.352715 1.093849 10.655187 3.868405 13.293149 3.310054 12.948515 4.518034 4.407027 8.278072 8.074473 2.740041 7.055010 5.025260 4.343813 12.738958 0.000000 8.690964 2.460781 10.556121 4.053812 5.584128 11.706418 2.093215 6.373639 4.248133 7.820642 3.858112 6.134840 3.759291 4.909710 10.962892 2.187478 10.050658 2.802607 12.351924 3.437880 10.657356 1.093900 13.298120 3.868591 12.957664 3.310245 8.277445 8.028280 4.531680 4.381127 7.063018 2.798902 5.063823 12.734762 4.344001 9.649384 0.000000 5.822735 13.028617 4.994926 14.524729 9.470533 3.428777 16.446504 8.252345 10.598037 7.109745 11.882938 8.279837 10.704655 9.602857 3.437558 15.401683 4.682524 14.286664 2.185524 16.722675 3.868082 15.306622 1.094006 17.807618 2.181796 17.631719 7.220016 7.340621 12.085818 11.949537 7.424098 11.725180 9.873202 2.556276 16.927181 4.961183 14.364839 0.000000 13.023543 5.821860 14.519554 4.994804 9.468392 16.443180 3.428782 10.590077 8.245085 11.879469 7.111346 10.686512 8.259490 9.578116 15.398404 3.437489 14.282406 4.682507 16.721012 2.185502 15.302550 3.868229 17.806648 1.094007 17.630028 2.181787 12.066433 11.965555 7.201758 7.369374 11.704206 7.397203 9.840778 16.926022 2.556244 14.358945 4.961367 18.832571 0.000000 6.018250 12.860334 6.166365 14.657618 9.596296 2.090537 15.820979 8.260013 10.501984 7.487792 11.929265 7.869761 10.282245 9.003222 3.866371 15.138604 5.356838 14.208453 3.431946 16.521570 3.306184 14.813507 2.190241 17.463245 1.095887 17.091000 7.850871 7.865357 12.281163 12.109722 6.849370 11.192174 9.003226 4.366067 16.884430 4.176645 13.794311 2.528716 18.529422 0.000000 12.848126 6.017235 14.644106 6.166085 9.588001 15.815359 2.090543 10.491596 8.256155 11.915464 7.487457 10.272769 7.867557 8.997405 15.131067 3.866265 14.197375 5.356813 16.517876 3.431912 14.804934 3.306270 17.462139 2.190183 17.089102 1.095901 12.275616 12.083614 7.848573 7.868386 11.180871 6.851913 8.998738 16.881225 4.366013 13.781324 4.176895 18.530638 2.528620 17.894837 0.000000 0.7997778 0.0502512 0.0474253 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= 266 266 266 266 266 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 17391 NPrTT= 90691 LenC2= 12008 LenP2D= 37482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 1.04D-03 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 262 262 262 262 262 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1196.26574552912 -1196.36477092896 -0.099025399844 -1196.41938788167 -0.054616952708 -1196.00596966212 0.413418219551 -1196.58155465512 -0.575584993001 -1196.61205877880 -0.030504123684 -1196.61547769182 -0.003418913019 -1196.61583126199 -0.000353570166 -1196.61588084410 -0.000049582106 -1196.61588704385 -0.000006199750 -1196.61602334022 -0.000136296370 -1196.61602363372 -0.000000293506 -1196.61602373686 -0.000000103139 -1196.61602397924 -0.000000242383 -1196.61602401638 -0.000000037140 -1196.61602401765 -0.000000001265 -1196.61602401780 -0.000000000151 -1196.61602401776 0.000000000036 -1196.61602402 18 1.193043181874e+03 -6.892262200616e+03 2.453049530645e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825462. IVT= 274412 IEndB= 274412 NGot= 939524096 MDV= 49019575 LenX= 49019575 LenY= 48935034 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.01106231e-02 7.83249413e-01 6.43622944e-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 38 39 40 41 8 8 8 8 7 7 7 6 6 6 6 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 1 0.008602130 -0.015243718 0.016291861 -0.008648857 -0.015068632 0.016109649 -0.012740056 0.016483434 -0.016806440 0.023631370 0.032311904 -0.031906321 0.002954335 -0.001677101 -0.004499065 0.004715247 -0.004995879 0.006056342 -0.005791038 -0.007739304 0.008112670 -0.023680494 -0.012340505 -0.019292872 0.015547246 -0.009418224 -0.014052234 0.006537552 0.023039848 -0.014077234 -0.006693353 0.029315894 -0.016937923 -0.001546267 0.007984257 0.016449057 0.002797294 0.006485011 0.013585734 0.000029439 0.009674405 0.020042282 0.000559579 0.001057650 -0.000264611 -0.009399434 0.038179088 -0.012477549 -0.002274863 -0.001335586 -0.001530194 -0.000661843 -0.038105654 0.018505365 -0.019867570 0.001981006 -0.014638763 0.028319533 -0.008254803 -0.015313564 0.022851754 -0.009753233 0.020836671 -0.026766622 -0.019836156 0.028411056 -0.010875615 -0.000459266 -0.007304381 0.013078192 -0.002232626 -0.007909487 0.004094159 -0.018757248 0.012313397 -0.004628266 -0.018532312 0.012371441 -0.005826961 0.002911855 0.000555616 -0.000284103 0.000615201 -0.005368059 0.005767194 0.002878958 0.000714040 0.000188759 0.000566228 -0.005450038 -0.006484325 0.000437067 0.000546078 0.006421485 0.000419529 0.000656420 0.000078133 0.003014591 0.005806749 -0.000781696 0.006461205 -0.003895579 0.000661589 0.007000911 -0.004015355 0.003564252 0.007671730 -0.001747416 -0.003460306 0.008078898 -0.001974766 -0.005030998 -0.003694887 -0.001632845 0.005047424 -0.004037260 -0.001494060 -0.001644088 -0.007523058 0.002634302 0.001640088 -0.007563217 0.002590024 0.038179088 0.012687090 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1196.64683642604 -1196.64692081248 -0.000084386441 -1196.64692131283 -0.000000500349 -1196.64692133400 -0.000000021165 -1196.64692160758 -0.000000273583 -1196.64692161233 -0.000000004744 -1196.64692161314 -0.000000000818 -1196.64692161319 -0.000000000049 -1196.64692161320 -0.000000000010 -1196.64692161 9 1.191082368899e+03 -6.680158300711e+03 2.348034714326e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825462. IVT= 274412 IEndB= 274412 NGot= 939524096 MDV= 49019575 LenX= 49019575 LenY= 48935034 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= 42195 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13237 0.85930 0.94767 0.90249 0.97542 1.23558 1.21129 0.16980 0.43953 0.42010 1.13237 0.85930 0.94765 0.90271 0.97558 1.22930 1.21729 0.16958 0.43149 0.42811 1.13254 0.85914 0.97652 0.86230 1.30721 1.02747 1.03821 0.45130 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0.75436 0.46656 0.90513 0.85862 0.85406 -0.11634 0.03348 0.04522 1.17460 0.81386 0.80517 0.22914 0.84263 0.78594 0.82545 0.04603 0.13943 0.10533 1.17460 0.81386 0.80522 0.22952 0.84231 0.79810 0.81347 0.04665 0.13201 0.11235 1.17443 0.81403 0.76138 0.53683 0.91606 0.81351 0.86598 0.00124 0.19320 0.17967 1.17443 0.81403 0.76137 0.53678 0.91560 0.84059 0.83936 0.00185 0.19019 0.18224 1.17443 0.81398 0.76541 0.56258 0.94137 0.80247 0.83124 0.16047 0.18585 0.17640 1.17443 0.81398 0.76540 0.56325 0.94127 0.82236 0.81140 0.16159 0.18164 0.18047 1.17440 0.81415 0.75760 0.50859 0.94581 0.81738 0.85073 0.13364 0.12353 0.05466 1.17440 0.81415 0.75761 0.50850 0.94541 0.83475 0.83377 0.13420 0.09290 0.08485 1.17447 0.81417 0.77359 0.49894 0.89929 0.81061 0.85776 0.11305 0.19296 0.18331 1.17447 0.81417 0.77358 0.49890 0.89878 0.83145 0.83746 0.11311 0.18654 0.18948 0.50602 0.23142 0.50754 0.23177 0.50565 0.23154 0.50782 0.23217 0.51157 0.22408 0.51142 0.22371 0.51428 0.24230 0.50886 0.21066 0.50887 0.21069 0.51383 0.21814 0.51363 0.21627 0.51249 0.24727 0.51249 0.24727 0.51523 0.23503 0.51523 0.23506 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 38 39 40 41 O O O O N N N C C C C 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 H -0.293557 -0.293396 -0.244744 -0.245275 0.005343 0.000928 0.000801 0.043848 0.047239 -0.324692 -0.326544 -0.329361 -0.329149 -0.155055 0.210834 0.210666 0.232437 0.231918 -0.256334 -0.256446 -0.414200 -0.415781 -0.180503 -0.180545 -0.318145 -0.317951 0.262557 0.260685 0.262802 0.260007 0.264349 0.264873 0.243416 0.280474 0.280446 0.268027 0.270107 0.240241 0.240238 0.249741 0.249704 0.00000 -2.14329720e-03 8.00637141e-02 4.02972770e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0054 0.2035 1.0243 1.0443 -101.0354 -159.5243 -159.2016 0.5411 0.7549 8.2904 38.8851 -19.6039 -19.2812 0.5411 0.7549 8.2904 -1.4304 -2.8492 -1.2042 -4.8417 46.8650 -23.5028 5.0838 -15.6718 -3.9109 0.8725 -18425.1450 -783.0369 -1217.6408 59.1815 77.1742 38.4133 406.4661 33.4826 418.1371 -4870.1475 -4984.7888 -373.9378 309.4236 9.6387 7.5983 0 -1196.6469216 5.02E-9 6.744E-6 28.9100843,-14.5749915,-14.3350928,0.4022611,0.5612626,6.1636791 C01 [X(C19H15N3O4)] -0.0021433 0.0800637 0.4029728 @ -0.000008048 -0.000016823 -0.000012421 -0.000026885 0.000013155 0.000005628 -0.000001815 0.000009840 0.000011472 -0.000004046 -0.000008521 0.000006861 -0.000007522 0.000000033 -0.000001834 0.000000639 0.000001119 0.000005308 -0.000001006 -0.000003101 0.000002930 0.000002644 -0.000005375 0.000002011 -0.000000695 -0.000005485 0.000002007 0.000002541 0.000006800 -0.000004505 0.000030720 -0.000023690 0.000004792 0.000003245 0.000003150 0.000007567 0.000006028 0.000005138 -0.000008327 -0.000006983 0.000000874 0.000004443 -0.000003662 -0.000005893 0.000001965 -0.000008416 -0.000003851 0.000001007 0.000009098 0.000002387 -0.000009953 0.000016343 0.000009506 -0.000020911 0.000000002 -0.000005950 -0.000008040 0.000001339 0.000001618 -0.000002524 0.000001558 0.000011385 0.000011411 -0.000000184 0.000000109 0.000003029 0.000000152 0.000002581 -0.000001275 0.000000442 0.000000546 -0.000002232 -0.000002250 -0.000003157 -0.000000604 0.000002672 0.000001010 0.000001797 -0.000000660 0.000002898 -0.000002307 0.000002283 -0.000001915 0.000003509 -0.000005496 0.000004844 0.000000209 -0.000001607 0.000006678 -0.000003657 -0.000000436 -0.000001252 -0.000001791 -0.000001689 -0.000001431 0.000003423 0.000002109 -0.000000490 0.000000057 -0.000000548 0.000001650 0.000000136 0.000000923 -0.000000368 -0.000001352 0.000000255 0.000000648 -0.000000423 -0.000000635 0.000000675 0.000000683 -0.000001107 0.000001258 0.000000754 0.000000978 0.000000267 0.000000249 -0.000000490 0.000000234 0.000000726 0.000000207 -0.000001099 0.000000180 334.2209999999998 AuxInfo=1/0/N:14,23,24,19,20,12,13,25,26,21,22,10,11,15,16,8,9,17,18,6,7,5,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.2,23.1,24.1/rA:41OOO1O1N2N2N2C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s1s8;s2s9;s8;s9;s12s13;;;s1s3s15;s2s4s16;s15;s16;s6s15;s7s16;s19;s20;s6s23;s7s24;s10;s10;s11;s11;s12;s13;s14;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000167004 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H15N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.2209999999998 0 1 AuxInfo=1/0/N:14,23,24,19,20,12,13,25,26,21,22,10,11,15,16,8,9,17,18,6,7,5,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.2,23.1,24.1/rA:41OOO1O1N2N2N2C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s1s8;s2s9;s8;s9;s12s13;;;s1s3s15;s2s4s16;s15;s16;s6s15;s7s16;s19;s20;s6s23;s7s24;s10;s10;s11;s11;s12;s13;s14;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28278.inp" -scrdir="/scratch/" chk=000167004-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 000167004 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 16 16 16 16 14 14 14 12 12 12 12 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 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 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 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 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| 0.000123 0.000028 0.078393 0.027026 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.092749e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1944.3943276020 290 684 290 91 91 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 41 41 41 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 0 0 0 0 334.2209999999998 AuxInfo=1/0/N:14,23,24,19,20,12,13,25,26,21,22,10,11,15,16,8,9,17,18,6,7,5,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.2,23.1,24.1/rA:41OOO1O1N2N2N2C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s1s8;s2s9;s8;s9;s12s13;;;s1s3s15;s2s4s16;s15;s16;s6s15;s7s16;s19;s20;s6s23;s7s24;s10;s10;s11;s11;s12;s13;s14;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.210041 0.000000 2.331716 8.748273 0.000000 8.758048 2.332411 9.874678 0.000000 3.671457 3.668676 5.082978 5.090873 0.000000 4.154870 10.790206 4.883914 12.634521 7.606922 0.000000 10.778779 4.154004 12.618471 4.883671 7.597367 13.738487 0.000000 2.437908 4.780252 4.219069 6.400605 1.364984 6.258521 8.444882 0.000000 4.782557 2.437785 6.398313 4.214898 1.364788 8.453990 6.257339 2.346642 0.000000 1.483280 6.071176 2.736066 7.421336 2.412152 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AuxInfo=1/0/N:14,23,24,19,20,12,13,25,26,21,22,10,11,15,16,8,9,17,18,6,7,5,3,4,1,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2,22.2,23.1,24.1/rA:41OOO1O1N2N2N2C3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s1s8;s2s9;s8;s9;s12s13;;;s1s3s15;s2s4s16;s15;s16;s6s15;s7s16;s19;s20;s6s23;s7s24;s10;s10;s11;s11;s12;s13;s14;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7997778 0.0502512 0.0474253 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= 17391 NPrTT= 90691 LenC2= 12008 LenP2D= 37482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 1.04D-03 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 261 262 262 262 262 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1196.30604088264 -1196.12573270988 0.180308172751 -1196.50005550963 -0.374322799750 -1196.51504610474 -0.014990595110 -1196.63867399995 -0.123627895202 -1196.64583131079 -0.007157310846 -1196.64675848963 -0.000927178839 -1196.64695833187 -0.000199842238 -1196.64697063001 -0.000012298141 -1196.64688683100 0.000083799006 -1196.64688501603 0.000001814975 -1196.64688755021 -0.000002534182 -1196.64688751639 0.000000033823 -1196.64688760699 -0.000000090602 -1196.64688760906 -0.000000002071 -1196.64688760910 -0.000000000040 -1196.64688760914 -0.000000000042 -1196.64688761 17 1.191082480988e+03 -6.680158510482e+03 2.348034814283e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825938. IVT= 274888 IEndB= 274888 NGot= 939524096 MDV= 49019099 LenX= 49019099 LenY= 48934558 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= 42195 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902563507. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 5.94D+02 7.89D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 2.76D+02 2.44D+00. 123 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 2.03D+00 1.30D-01. 123 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 2.13D-03 3.81D-03. 110 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 3.04D-07 3.93D-05. 21 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 1.82D-11 2.98D-07. 2 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 3.60D-15 5.63D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 625 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 375.456 -0.260 240.037 -1.282 0.278 100.853 574.312 -0.467 571.270 -3.919 -2.326 158.643 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3872.100S Sat Sep 9 23:41:33 2017 -18.82484 -18.82476 -18.77635 -18.77631 -14.01829 -14.01820 -14.01311 -10.04768 -10.04768 -9.97258 -9.97240 -9.96512 -9.96505 -9.95859 -9.95843 -9.95832 -9.95826 -9.95042 -9.95035 -9.94474 -9.94469 -9.93713 -9.93708 -9.93685 -9.92638 -9.92635 -1.02607 -1.02591 -0.94849 -0.94825 -0.88709 -0.88442 -0.88430 -0.76415 -0.76192 -0.74662 -0.74440 -0.72601 -0.72011 -0.68527 -0.65390 -0.61612 -0.61062 -0.59216 -0.58977 -0.57150 -0.56954 -0.53524 -0.51912 -0.50198 -0.49784 -0.47583 -0.47119 -0.46886 -0.45386 -0.45150 -0.44847 -0.44479 -0.43498 -0.42638 -0.42012 -0.41147 -0.40887 -0.40840 -0.39952 -0.39179 -0.39042 -0.37444 -0.37285 -0.36856 -0.36775 -0.36162 -0.35051 -0.34765 -0.34499 -0.33650 -0.32467 -0.32435 -0.28227 -0.28124 -0.27611 -0.27454 -0.26528 -0.26125 -0.25935 -0.25022 -0.24937 -0.24196 -0.22475 -0.21751 -0.21739 -0.10813 -0.10804 -0.07759 -0.07745 -0.07589 -0.05884 -0.02034 -0.02015 0.03343 0.04364 0.06456 0.07659 0.07841 0.08111 0.08768 0.09274 0.09400 0.09827 0.11062 0.11849 0.11882 0.12246 0.12825 0.12837 0.14385 0.15502 0.16279 0.16338 0.16872 0.17022 0.17337 0.17874 0.18798 0.19291 0.19719 0.20005 0.20435 0.20751 0.21797 0.21812 0.21952 0.22083 0.22934 0.23194 0.24137 0.24511 0.25140 0.25477 0.25767 0.25830 0.26405 0.27412 0.28123 0.28963 0.29585 0.29652 0.30790 0.31345 0.31474 0.32047 0.32859 0.33050 0.33665 0.33681 0.34021 0.34105 0.34159 0.35295 0.35449 0.35920 0.36878 0.37046 0.37301 0.37604 0.37984 0.38153 0.38480 0.39111 0.40243 0.40371 0.40710 0.40766 0.41680 0.41944 0.42558 0.43021 0.43433 0.44118 0.44212 0.44470 0.45231 0.45592 0.45825 0.47074 0.47111 0.50393 0.52785 0.53375 0.54461 0.54607 0.56825 0.58325 0.58455 0.58828 0.59497 0.60126 0.61024 0.61065 0.61416 0.61600 0.63124 0.63871 0.64801 0.64862 0.65657 0.67211 0.69959 0.70795 0.70908 0.73650 0.73743 0.75563 0.77840 0.78196 0.82093 0.82419 0.82820 0.82990 0.84590 0.86551 0.86754 0.86986 0.87125 0.89833 0.90578 0.90946 0.91128 0.91408 0.94279 0.94548 0.97296 0.97625 0.98630 1.00192 1.01317 1.01769 1.05903 1.06432 1.06978 1.08556 1.10899 1.11183 1.14634 1.16655 1.17458 1.18243 1.22269 1.24027 1.25369 1.29383 1.30995 1.33077 1.34005 1.34699 1.39846 1.40058 1.46030 1.46218 1.46980 1.65900 1.66247 1.75171 1.76160 22.27578 22.28188 22.36012 22.44582 22.44591 22.48022 22.50469 22.53782 22.53869 22.57803 22.58017 22.59010 22.60517 22.62819 22.63300 22.64564 22.70349 22.70376 22.73577 31.49859 31.49899 31.54010 41.49719 41.49897 41.53910 41.53989 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 38 39 40 41 O O O O N N N C C C C 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 H -0.293584 -0.293397 -0.244774 -0.245278 0.005368 0.000894 0.000798 0.043855 0.047274 -0.324624 -0.326446 -0.329405 -0.329187 -0.155188 0.210880 0.210619 0.232486 0.231865 -0.256420 -0.256452 -0.414114 -0.415673 -0.180515 -0.180546 -0.318080 -0.317928 0.262537 0.260665 0.262775 0.259972 0.264373 0.264886 0.243447 0.280478 0.280445 0.267986 0.270101 0.240237 0.240234 0.249741 0.249696 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 24 25 26 O O O O N N N C C C C C C C C C C C C C C C C C C C -0.293584 -0.293397 -0.244774 -0.245278 0.005368 0.000894 0.000798 0.043855 0.047274 0.198578 0.196300 -0.065032 -0.064301 0.088259 0.210880 0.210619 0.232486 0.231865 0.024057 0.023994 -0.146128 -0.145572 0.059721 0.059688 -0.068339 -0.068232 0.00000 3.08620730e-03 2.74365448e-01 3.05743307e-01 3.75456131e+02 -2.60271497e-01 2.40036853e+02 -1.28193267e+00 2.78051855e-01 1.00853011e+02 -7.2133 -2.1594 -0.0009 -0.0006 0.0007 1.0575 5.9053 10.0864 13.1762 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -3.7305 9.3363 12.6914 24.1931 27.6409 53.7808 58.4153 61.6445 106.5797 109.2647 113.9998 165.1168 174.4634 190.4919 193.1986 202.8679 204.8226 252.3396 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