Gaussian 09 GINC-KIMIK2023 CBGUSER 000095199 EM64L-G09RevD.01 20-Jun-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 310.2408999999998 0 1 AuxInfo=1/0/N:25,24,20,21,23,22,16,17,19,14,18,12,15,13,10,8,9,11,5,4,6,7,3,1,2/E:(3,4)(7,8)(16,17)(21,22)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,23.2,24.1,25.1/rA:38O1O1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;s1s4;s2s4;s6;s7s8;;s3s10;s5;s10;s10s12;s13;s8;s9;s11;s15s18;s16;s17s20;s13;s15;s22;s23s24;s4;s12;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1557.inp" -scrdir="/scratch/" chk=000095199.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 000095199 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 16 16 14 12 12 12 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 15.9949146 15.9949146 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 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 0 0 2 0 0 0 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 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 1 2 3 3 4 4 4 4 5 6 7 8 8 9 10 10 10 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 20 21 22 22 23 23 24 24 25 6 7 5 11 5 6 7 26 12 8 9 9 16 17 11 13 14 18 14 27 15 22 28 19 23 20 29 21 30 19 31 32 21 33 34 24 35 25 36 25 37 38 1.2167 1.2166 1.3487 1.3458 1.492 1.5196 1.5195 1.0965 1.3751 1.4644 1.4645 1.3922 1.3813 1.3812 1.4143 1.4403 1.4139 1.385 1.3894 1.0842 1.416 1.4174 1.0866 1.3953 1.4056 1.3977 1.0839 1.3976 1.084 1.3927 1.089 1.0884 1.4084 1.0869 1.0868 1.3975 1.087 1.3915 1.0885 1.3866 1.0861 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A69 A70 5 5 5 5 6 6 7 3 3 4 1 1 4 2 2 4 6 6 9 7 7 8 11 11 13 3 3 10 5 5 14 10 10 15 10 10 12 13 13 19 8 8 20 9 9 21 11 11 19 15 15 18 16 16 21 17 17 20 13 13 24 15 15 25 22 22 25 23 23 24 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 11 6 7 26 7 26 26 4 12 12 4 8 8 4 9 9 9 16 16 8 17 17 13 14 14 10 18 18 14 27 27 15 22 22 12 28 28 19 23 23 20 29 29 21 30 30 19 31 31 18 32 32 21 33 33 20 34 34 24 35 35 25 36 36 25 37 37 24 38 38 118.5599 111.8118 111.8157 113.3464 103.8392 107.7433 107.7371 116.7329 123.6663 119.6008 127.347 124.5901 108.0628 127.4067 124.5341 108.0592 109.9625 128.3363 121.6989 109.9643 128.3279 121.7055 120.1757 115.5805 124.2438 123.1526 118.0334 118.814 117.4223 122.248 120.3298 118.9234 124.3208 116.7558 121.6185 121.2703 117.1111 119.5322 120.6565 119.8113 117.3926 121.8804 120.727 117.4006 121.8838 120.7155 121.7815 119.8599 118.3586 120.7732 120.7489 118.4779 120.9078 119.6681 119.424 120.8943 119.6794 119.4263 122.0974 121.0756 116.827 120.9516 120.5402 118.5082 119.9739 119.9248 120.1014 119.5649 120.1731 120.262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 11 11 5 5 6 6 7 7 26 26 5 5 7 7 26 26 5 5 6 6 26 26 3 3 4 4 1 1 4 4 2 2 4 4 6 6 16 16 6 6 9 9 7 7 8 8 13 13 14 14 11 11 14 14 11 11 13 13 3 3 10 10 5 5 27 27 10 10 22 22 10 10 15 15 13 13 23 23 13 13 19 19 8 8 29 29 9 9 30 30 11 11 31 31 16 16 33 33 13 13 35 35 15 15 36 36 22 22 37 37 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 5 5 11 11 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 8 8 8 8 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 11 11 11 11 13 13 13 13 14 14 14 14 18 18 18 18 14 14 14 14 15 15 15 15 22 22 22 22 19 19 19 19 23 23 23 23 20 20 20 20 21 21 21 21 19 19 19 19 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 25 4 12 10 18 3 12 3 12 3 12 1 8 1 8 1 8 2 9 2 9 2 9 14 27 14 27 9 16 9 16 8 17 8 17 7 17 7 17 20 29 20 29 21 30 21 30 3 18 3 18 15 22 15 22 12 28 12 28 19 31 19 31 10 28 10 28 19 23 19 23 24 35 24 35 18 32 18 32 25 36 25 36 21 33 21 33 20 34 20 34 15 32 15 32 17 34 17 34 25 37 25 37 24 38 24 38 23 38 23 38 -179.9651 -0.0035 0.0054 179.9988 -58.0275 122.0092 57.9307 -122.0326 179.949 -0.0143 -62.4797 117.5146 176.8008 -3.2049 62.7056 -117.3001 62.4774 -117.506 -176.8057 3.211 -62.7061 117.3106 0.0075 -179.9948 179.9681 -0.0341 -177.9098 1.5478 2.0957 -178.4467 177.903 -1.5499 -2.1131 178.434 0.0108 179.5064 -179.4891 0.0064 -179.5219 0.4324 -0.1211 179.8332 179.5099 -0.4486 0.1144 -179.8442 179.9967 0.0034 -0.0109 179.9958 -0.0003 179.9878 -179.992 -0.0039 0.015 -179.9969 -179.993 -0.0049 -179.9968 0.0048 -0.0031 179.9985 -0.0135 179.9979 179.9887 0.0001 -0.0032 -179.9988 -179.9921 0.0123 -179.9962 0.0075 -0.0079 179.9958 0.0035 179.9983 179.9992 -0.006 -0.0133 179.9958 179.9911 0.0002 0.1144 -179.9807 -179.8404 0.0644 -0.1191 179.9739 179.84 -0.0671 -0.0003 -179.9953 179.998 0.0031 0.0053 179.9125 -179.8998 0.0075 0.0043 -179.9941 -179.9993 0.0024 0.0092 -179.9977 -179.9997 -0.0066 -0.0047 -179.9978 179.9936 0.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 15576 NPrTT= 81567 LenC2= 13016 LenP2D= 41502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 2.78D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00872 0.01098 0.01693 0.01769 0.01803 0.01817 0.01863 0.01940 0.01955 0.02000 0.02015 0.02027 0.02058 0.02061 0.02066 0.02072 0.02098 0.02111 0.02168 0.02187 0.02194 0.02199 0.02212 0.02233 0.02234 0.02236 0.02242 0.02247 0.02252 0.02318 0.02391 0.02895 0.05248 0.05741 0.07159 0.12126 0.14057 0.15989 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16008 0.16065 0.16253 0.21359 0.22000 0.22003 0.22374 0.22543 0.22627 0.22945 0.23732 0.24363 0.24520 0.24606 0.24814 0.24967 0.24987 0.24996 0.25389 0.25884 0.29597 0.29940 0.32780 0.34021 0.34837 0.34933 0.34944 0.34992 0.35176 0.35182 0.35194 0.35258 0.35287 0.35322 0.35435 0.35516 0.35527 0.35831 0.38045 0.38817 0.39681 0.40693 0.40707 0.42404 0.42893 0.42911 0.44099 0.44948 0.45370 0.45607 0.45797 0.46038 0.46068 0.47347 0.47800 0.47823 0.48692 0.48855 0.54302 0.55093 0.93526 0.96879 RFO step: Lambda=-1.45308202D-07. 1 2 0.00115762 0.00000064 0.00000033 0.00000013 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 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 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.37146 2.37145 2.55942 2.60937 2.87308 2.94055 2.94056 2.09008 2.69264 2.81967 2.81967 2.67931 2.66577 2.66575 2.72917 2.76284 2.69593 2.72887 2.64519 2.06737 2.72658 2.69989 2.06725 2.73480 2.70014 2.67015 2.06822 2.67016 2.06822 2.61001 2.06679 2.07172 2.69063 2.07024 2.07023 2.64873 2.06860 2.64522 2.07189 2.69228 2.06995 2.06966 2.06899 1.95964 1.95951 1.90621 1.81425 1.91100 1.91116 2.02371 2.13846 2.12102 2.19417 2.20922 1.87970 2.19416 2.20920 1.87969 1.92451 2.24430 2.11431 1.92453 2.24428 2.11432 2.08563 2.03488 2.16268 2.14538 2.04491 2.09290 2.07921 2.09353 2.11045 2.07420 2.14521 2.06377 2.09947 2.10400 2.07972 2.09080 2.08799 2.10440 2.05801 2.10016 2.12501 2.05802 2.10016 2.12500 2.10427 2.04400 2.13491 2.11857 2.06414 2.10048 2.11085 2.09168 2.08066 2.11084 2.09169 2.08065 2.11536 2.09592 2.07190 2.11037 2.07255 2.10027 2.10070 2.09224 2.09025 2.08818 2.10147 2.09353 -3.14157 0.00004 0.00002 3.14159 -1.01868 2.12289 1.01809 -2.12352 3.14135 -0.00026 -1.09179 2.06410 3.06932 -0.05797 1.02862 -2.09867 1.09370 -2.06448 -3.06732 0.05768 -1.02673 2.09827 -0.00006 3.14154 3.14155 -0.00004 -3.08877 0.04089 0.03836 -3.11516 3.08726 -0.04277 -0.03756 3.11560 -0.00051 3.13053 -3.13120 -0.00017 -3.13318 0.01168 -0.00466 3.14020 3.13382 -0.01134 0.00490 -3.14026 3.14153 -0.00003 -0.00006 3.14156 0.00003 -3.14156 -3.14156 0.00004 0.00004 -3.14155 -3.14156 0.00003 -3.14155 0.00003 0.00002 -3.14158 0.00002 -3.14157 -3.14158 0.00001 0.00000 3.14159 3.14158 -0.00001 3.14159 0.00000 0.00000 -3.14158 -0.00002 3.14158 3.14158 -0.00001 0.00001 -3.14158 -3.14158 0.00001 0.00475 -3.13733 -3.14016 0.00095 -0.00480 3.13717 3.14042 -0.00081 0.00001 -3.14159 -3.14158 0.00001 -0.00002 3.14120 -3.14113 0.00009 0.00000 -3.14158 3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 -0.00001 3.14159 3.14158 -0.00001 0.00007 0.00007 0.00004 -0.00002 0.00004 0.00005 0.00004 0.00001 0.00003 0.00005 0.00005 0.00001 0.00001 0.00001 0.00011 0.00001 -0.00002 0.00001 0.00000 0.00002 0.00008 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00003 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00001 -0.00004 0.00000 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0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00004 0.00000 0.00004 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00017 0.00020 -0.00010 -0.00008 -0.00016 -0.00015 0.00003 0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00006 0.00001 0.00003 0.00021 0.00011 0.00009 -0.00003 0.00009 0.00014 0.00014 0.00004 0.00001 0.00001 0.00021 0.00005 -0.00001 -0.00002 0.00000 0.00003 0.00015 0.00000 0.00000 0.00000 0.00001 0.00006 0.00002 0.00006 0.00002 0.00002 0.00001 0.00003 -0.00002 0.00001 0.00002 0.00003 0.00000 0.00002 0.00002 0.00003 0.00002 0.00001 0.00002 -0.00029 -0.00022 -0.00023 0.00004 0.00045 0.00030 0.00005 -0.00002 -0.00003 -0.00004 0.00008 -0.00006 -0.00002 0.00011 -0.00006 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00003 0.00008 -0.00005 0.00003 0.00000 -0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00007 -0.00004 0.00010 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00015 -0.00016 0.00010 0.00001 -0.00011 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00003 0.00001 0.00000 -0.00001 0.00003 -0.00007 0.00004 0.00001 -0.00005 0.00005 -0.00001 -0.00004 0.00005 0.00004 -0.00001 0.00000 0.00001 0.00012 0.00016 -0.00017 -0.00012 -0.00010 -0.00005 -0.00238 -0.00103 -0.00199 -0.00064 -0.00255 -0.00121 0.00026 0.00142 -0.00018 0.00098 0.00049 0.00165 0.00001 0.00002 -0.00004 -0.00003 0.00142 0.00150 0.00005 0.00014 0.00016 0.00050 -0.00101 -0.00067 0.00060 0.00029 0.00052 0.00021 -0.00027 -0.00008 -0.00018 0.00001 -0.00048 -0.00034 -0.00011 0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00011 -0.00014 -0.00008 -0.00002 0.00006 -0.00016 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00001 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.37151 2.37151 2.55943 2.60940 2.87329 2.94066 2.94065 2.09005 2.69273 2.81982 2.81981 2.67935 2.66578 2.66576 2.72938 2.76288 2.69593 2.72885 2.64520 2.06740 2.72673 2.69989 2.06725 2.73480 2.70015 2.67021 2.06824 2.67022 2.06824 2.61004 2.06680 2.07175 2.69061 2.07025 2.07025 2.64876 2.06860 2.64524 2.07191 2.69231 2.06998 2.06968 2.06901 1.95935 1.95929 1.90597 1.81428 1.91145 1.91145 2.02376 2.13844 2.12099 2.19413 2.20931 1.87963 2.19413 2.20931 1.87963 1.92454 2.24429 2.11430 1.92454 2.24427 2.11431 2.08566 2.03486 2.16267 2.14535 2.04499 2.09284 2.07923 2.09354 2.11042 2.07418 2.14524 2.06377 2.09948 2.10399 2.07971 2.09073 2.08795 2.10450 2.05802 2.10018 2.12498 2.05802 2.10018 2.12498 2.10427 2.04416 2.13475 2.11868 2.06415 2.10036 2.11084 2.09166 2.08068 2.11084 2.09167 2.08068 2.11537 2.09592 2.07189 2.11040 2.07248 2.10031 2.10071 2.09219 2.09029 2.08817 2.10143 2.09358 -3.14153 0.00003 0.00002 -3.14159 -1.01856 2.12306 1.01792 -2.12364 3.14126 -0.00031 -1.09417 2.06307 3.06734 -0.05861 1.02607 -2.09988 1.09396 -2.06306 -3.06750 0.05866 -1.02624 2.09993 -0.00006 3.14156 3.14151 -0.00007 -3.08736 0.04239 0.03842 -3.11502 3.08743 -0.04226 -0.03857 3.11493 0.00009 3.13082 -3.13068 0.00004 -3.13345 0.01160 -0.00484 3.14021 3.13333 -0.01168 0.00479 -3.14023 3.14154 -0.00003 -0.00005 3.14156 0.00003 -3.14156 -3.14157 0.00003 0.00003 -3.14156 -3.14157 0.00003 -3.14156 0.00003 0.00002 -3.14158 0.00002 -3.14157 -3.14159 0.00000 0.00000 3.14159 3.14158 -0.00001 3.14159 0.00000 0.00000 -3.14158 -0.00002 3.14158 3.14158 -0.00001 0.00001 -3.14158 -3.14158 0.00001 0.00480 -3.13722 -3.14030 0.00086 -0.00481 3.13723 3.14026 -0.00089 0.00001 -3.14158 -3.14158 0.00001 0.00002 3.14117 -3.14114 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 0.00000 3.14159 3.14158 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000018 0.005605 0.001158 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.765209e-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 R39 R40 R41 R42 1 2 3 3 4 4 4 4 5 6 7 8 8 9 10 10 10 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 20 21 22 22 23 23 24 24 25 6 7 5 11 5 6 7 26 12 8 9 9 16 17 11 13 14 18 14 27 15 22 28 19 23 20 29 21 30 19 31 32 21 33 34 24 35 25 36 25 37 38 1.2549 1.2549 1.3544 1.3808 1.5204 1.5561 1.5561 1.106 1.4249 1.4921 1.4921 1.4178 1.4107 1.4107 1.4442 1.462 1.4266 1.4441 1.3998 1.094 1.4428 1.4287 1.0939 1.4472 1.4289 1.413 1.0945 1.413 1.0945 1.3812 1.0937 1.0963 1.4238 1.0955 1.0955 1.4016 1.0947 1.3998 1.0964 1.4247 1.0954 1.0952 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A69 A70 5 5 5 5 6 6 7 3 3 4 1 1 4 2 2 4 6 6 9 7 7 8 11 11 13 3 3 10 5 5 14 10 10 15 10 10 12 13 13 19 8 8 20 9 9 21 11 11 19 15 15 18 16 16 21 17 17 20 13 13 24 15 15 25 22 22 25 23 23 24 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 11 6 7 26 7 26 26 4 12 12 4 8 8 4 9 9 9 16 16 8 17 17 13 14 14 10 18 18 14 27 27 15 22 22 12 28 28 19 23 23 20 29 29 21 30 30 19 31 31 18 32 32 21 33 33 20 34 34 24 35 35 25 36 36 25 37 37 24 38 38 118.5441 112.2791 112.2715 109.2176 103.9488 109.4923 109.5011 115.9502 122.5245 121.5253 125.7165 126.5792 107.6986 125.716 126.5778 107.6986 110.2665 128.5888 121.1412 110.2676 128.5877 121.1414 119.498 116.5898 123.9122 122.9212 117.1647 119.9141 119.1297 119.9505 120.9197 118.8427 122.9117 118.2456 120.2906 120.5501 119.1592 119.7941 119.6328 120.5731 117.9155 120.3303 121.7539 117.9156 120.3302 121.7538 120.566 117.1126 122.3214 121.3852 118.2664 120.3485 120.9427 119.8445 119.2128 120.9425 119.845 119.2125 121.2014 120.0876 118.711 120.9152 118.7483 120.3366 120.3611 119.8767 119.7622 119.644 120.4053 119.9507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 11 11 5 5 6 6 7 7 26 26 5 5 7 7 26 26 5 5 6 6 26 26 3 3 4 4 1 1 4 4 2 2 4 4 6 6 16 16 6 6 9 9 7 7 8 8 13 13 14 14 11 11 14 14 11 11 13 13 3 3 10 10 5 5 27 27 10 10 22 22 10 10 15 15 13 13 23 23 13 13 19 19 8 8 29 29 9 9 30 30 11 11 31 31 16 16 33 33 13 13 35 35 15 15 36 36 22 22 37 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 5 5 11 11 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 8 8 8 8 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 11 11 11 11 13 13 13 13 14 14 14 14 18 18 18 18 14 14 14 14 15 15 15 15 22 22 22 22 19 19 19 19 23 23 23 23 20 20 20 20 21 21 21 21 19 19 19 19 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 4 12 10 18 3 12 3 12 3 12 1 8 1 8 1 8 2 9 2 9 2 9 14 27 14 27 9 16 9 16 8 17 8 17 7 17 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 310.2408999999998 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7.706375 3.957094 6.348165 3.455029 12.060213 12.060577 5.896491 4.666329 12.880344 12.880523 3.441037 2.170425 2.187986 1.095219 10.236300 8.497806 6.180996 12.229109 12.229592 6.831860 4.799443 13.652803 13.653044 4.332176 2.507864 2.515233 0.000000 0.5725411 0.1074032 0.1019179 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= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 15576 NPrTT= 81567 LenC2= 12883 LenP2D= 40995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.05D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 38 MxSgA2= 38. 1 Closed 1 0 1 -1049.63196481254 -1049.73845055100 -0.106485738460 -1049.83807419401 -0.099623643011 -1049.24785503127 0.590219162742 -1049.92361119828 -0.675756167011 -1049.96766444248 -0.044053244197 -1049.96842023434 -0.000755791860 -1049.96844542430 -0.000025189964 -1049.96846218356 -0.000016759264 -1049.96824165662 0.000220526947 -1049.96824148784 0.000000168776 -1049.96824204491 -0.000000557068 -1049.96824224521 -0.000000200302 -1049.96824228252 -0.000000037308 -1049.96824228478 -0.000000002259 -1049.96824228506 -0.000000000284 -1049.96824228511 -0.000000000047 -1049.96824228511 0.000000000004 -1049.96824229 18 1.046667060683e+03 -6.298754848211e+03 2.275326019153e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509945. IVT= 250466 IEndB= 250466 NGot= 939524096 MDV= 208640980 LenX= 208640980 LenY= 208564363 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.35092012e-01 -4.99944384e-01 -2.66765160e-04 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 8 8 7 6 6 6 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 0.013701226 0.017013923 -0.057373705 0.013854985 0.016987928 0.057610193 -0.030164654 0.003894431 -0.000008621 -0.004519419 0.006217229 0.000035944 -0.022176306 -0.012978722 0.000056495 -0.009371971 -0.013279100 0.029269537 -0.009518942 -0.013405226 -0.029453525 0.002428807 0.002634185 -0.000454549 0.002466803 0.002685057 0.000384080 0.005683074 0.020421277 -0.000004728 0.001862379 0.013468430 0.000013854 0.025858817 0.017998584 -0.000011528 0.008715345 0.012670431 -0.000011539 0.012232683 0.011568627 0.000024058 0.014725546 0.000572833 0.000020721 -0.008887084 -0.008111802 -0.012306048 -0.008847719 -0.008125907 0.012442166 0.019607134 -0.055154075 -0.000039996 -0.041047916 -0.016436089 -0.000017389 -0.006707811 -0.006555471 -0.002930380 -0.006666713 -0.006534755 0.002784897 0.001847972 0.010984431 0.000019197 0.016921921 -0.004839725 -0.000021069 -0.006458781 0.022515397 0.000011401 0.007976549 -0.022880917 0.000000352 0.006261355 0.007659973 -0.000007368 -0.003324525 0.004835094 0.000001494 0.006639092 0.002137040 0.000001042 0.001632667 0.001460132 -0.007102341 0.001654776 0.001461112 0.007038771 -0.005595333 0.001024473 0.000000566 0.003328415 -0.004208638 0.000000344 -0.003900296 -0.003879504 -0.002439854 -0.003942682 -0.003924350 0.002469741 -0.003838610 0.005426043 0.000003902 -0.002523166 -0.005717514 -0.000002700 0.003932148 0.004897197 -0.000000591 0.006160231 -0.002502033 -0.000002821 0.057610193 0.013952245 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1049.99391959987 -1049.99397393144 -0.000054331570 -1049.99397285747 0.000001073968 -1049.99380157271 0.000171284759 -1049.99380179214 -0.000000219426 -1049.99380178843 0.000000003709 -1049.99380207368 -0.000000285258 -1049.99380208234 -0.000000008655 -1049.99380208271 -0.000000000374 -1049.99380208296 -0.000000000246 -1049.99380208299 -0.000000000034 -1049.99380208 11 1.044825676389e+03 -6.228773523505e+03 2.241456158940e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509945. IVT= 250466 IEndB= 250466 NGot= 939524096 MDV= 208640980 LenX= 208640980 LenY= 208564363 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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 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 V V V V V V V V V V V V V V V V V -18.770225 -18.770224 -14.001883 -10.003899 -10.003896 -9.958754 -9.948976 -9.939277 -9.939004 -9.938767 -9.938485 -9.936546 -9.936531 -9.931977 -9.930447 -9.929671 -9.928502 -9.926161 -9.921443 -9.916280 -9.916132 -9.915711 -9.915347 -9.914473 -9.909943 -0.967137 -0.963060 -0.875972 -0.818117 -0.801718 -0.763618 -0.746633 -0.743460 -0.711900 -0.708361 -0.690568 -0.672549 -0.657497 -0.604268 -0.600430 -0.587364 -0.572166 -0.562406 -0.538978 -0.519858 -0.516700 -0.499477 -0.482294 -0.466542 -0.447726 -0.444298 -0.436662 -0.434849 -0.433218 -0.413829 -0.410177 -0.402912 -0.393369 -0.384655 -0.382273 -0.380425 -0.374950 -0.372114 -0.366367 -0.358823 -0.353865 -0.351954 -0.346797 -0.337071 -0.336127 -0.329119 -0.317751 -0.311894 -0.300554 -0.291437 -0.277864 -0.256025 -0.255521 -0.253526 -0.228874 -0.222907 -0.212370 -0.207732 -0.201265 -0.119677 -0.100297 -0.088170 -0.076966 -0.042852 -0.022862 -0.022285 -0.016636 0.022224 0.069872 0.082244 0.088540 0.092923 0.100970 0.109047 0.110223 0.110644 0.115819 0.123505 0.125489 0.128647 0.129352 0.139261 0.148651 0.150738 0.151832 0.160827 0.181052 0.186045 0.186335 0.193952 0.198652 0.203463 0.215856 0.215890 0.219921 0.223687 0.233580 0.240759 0.243803 0.246829 0.249723 0.259246 0.259264 0.267915 0.278784 0.283829 0.285268 0.289421 0.290302 0.298788 0.307622 0.316064 0.316734 0.324350 0.327360 0.329145 0.331531 0.333563 0.339216 0.346661 0.350456 0.351443 0.353523 0.357335 0.359969 0.363731 0.366270 0.371049 0.378729 0.380430 0.384299 0.386054 0.388399 0.393734 0.404823 0.405449 0.414716 0.419119 0.426524 0.426956 0.430129 0.431238 0.437694 0.438678 0.447325 0.453279 0.468140 0.472505 0.475219 0.481278 0.489614 0.513174 0.515153 0.529906 0.536571 0.544477 0.551845 0.566559 0.575453 0.583842 0.588028 0.591624 0.594412 0.598914 0.602394 0.615237 0.637000 0.647273 0.653594 0.661103 0.661892 0.679075 0.691077 0.709686 0.726374 0.728693 0.751173 0.763321 0.786601 0.799855 0.807965 0.811008 0.817255 0.831393 0.836459 0.852251 0.872058 0.883066 0.919371 0.922404 0.936596 0.940161 0.948400 0.956106 0.959386 0.975907 0.988433 0.995973 0.999351 1.011787 1.031215 1.036500 1.060328 1.084600 1.111525 1.116154 1.136390 1.138250 1.159784 1.170251 1.199973 1.208690 1.211401 1.218666 1.235287 1.273869 1.285415 1.341210 1.388601 1.422498 1.436573 1.452681 1.495723 1.528458 1.711882 1.721659 22.243586 22.310960 22.452549 22.477775 22.491957 22.543452 22.552381 22.557493 22.565904 22.584437 22.614998 22.635524 22.666292 22.670045 22.672327 22.682525 22.711023 22.738945 22.754982 22.758395 22.765651 22.792039 31.573547 41.535813 41.553998 29.116593 29.116638 22.044950 15.954748 15.954747 15.954833 15.953311 15.956129 15.955864 15.951896 15.950930 15.953664 15.955607 15.952877 15.952842 15.953223 15.953830 15.953431 15.953691 15.954008 15.954893 15.954576 15.955558 15.954461 15.953549 2.613671 2.688808 1.809314 1.552056 1.510340 1.537087 1.593676 1.615403 1.626720 1.662099 1.614418 1.679357 1.678828 1.520404 1.772405 1.581364 1.479635 1.544366 1.503452 1.298853 1.742529 1.486981 1.073863 1.310160 1.361189 1.428357 1.199273 1.567334 1.457751 1.303465 1.237260 1.474652 1.278499 2.101622 1.441471 1.269297 1.363636 1.349513 1.923729 1.217869 1.626689 1.452433 1.558550 1.395145 1.180436 1.527247 1.604963 1.579599 1.478377 1.058663 1.252729 1.450251 1.250685 1.189739 2.273217 1.447503 1.908889 1.375902 2.064267 1.882217 1.628864 1.544919 1.441078 1.458084 1.634993 1.826017 1.674681 1.610117 1.783863 1.263388 1.363227 1.209308 1.878316 1.206603 1.224638 1.241437 1.271747 1.131581 1.212670 1.296987 1.204552 1.745962 1.628128 1.482354 1.191844 1.693276 1.344138 1.678202 1.700656 1.495921 1.324377 1.320261 1.272056 1.359967 1.324028 1.219529 1.433925 1.358141 1.365020 1.662127 1.458285 1.503426 1.510435 1.625765 1.376716 1.918388 1.442206 1.815852 1.346517 1.321537 1.574016 2.363253 2.055440 1.460594 1.560517 1.634344 1.704001 1.530450 1.748057 1.589216 1.925213 1.874911 1.996867 1.847284 2.115204 1.444096 1.964533 1.646717 1.574266 1.654839 1.533506 1.733425 1.729353 2.390704 1.990166 1.970720 2.388878 1.906950 2.362924 1.662773 2.132481 1.989361 1.810897 2.059773 1.911651 1.764987 2.117610 1.926121 1.834883 1.628911 2.287294 1.555401 2.552342 2.618753 2.512474 1.791277 2.593362 1.644705 2.397658 2.670073 2.313064 2.245553 2.373968 2.338951 2.583669 2.630202 2.477732 2.721398 2.676517 2.578409 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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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13255 0.85910 0.98163 0.85240 1.15012 1.12687 1.08500 0.37806 0.37039 0.21970 1.13255 0.85910 0.98163 0.85240 1.15013 1.12705 1.08482 0.37807 0.37056 0.21952 1.15973 0.83026 0.88318 0.76705 1.03508 1.05428 0.84052 0.08748 0.07170 0.28869 1.17422 0.81382 0.71626 0.73763 0.87949 0.92965 0.86358 0.09482 0.23990 0.07620 1.17441 0.81393 0.76914 0.36627 0.89954 0.88320 0.77262 -0.10151 -0.05953 0.21348 1.17464 0.81364 0.78949 0.37440 0.79649 0.78622 0.87240 0.16182 0.14321 0.08726 1.17464 0.81364 0.78950 0.37435 0.79648 0.78622 0.87240 0.16186 0.14320 0.08720 1.17437 0.81375 0.75831 0.45772 0.84527 0.83790 0.92448 0.08314 0.08521 -0.22648 1.17437 0.81375 0.75831 0.45773 0.84526 0.83794 0.92446 0.08299 0.08549 -0.22657 1.17432 0.81377 0.75196 0.45388 0.91518 0.91948 0.77808 -0.16908 -0.13837 0.22144 1.17437 0.81379 0.76449 0.42091 0.86916 0.93758 0.77427 0.13469 0.03214 0.20836 1.17436 0.81401 0.75260 0.54145 0.92130 0.93691 0.76501 0.06533 0.17589 0.24077 1.17433 0.81375 0.75042 0.48657 0.91282 0.91737 0.77764 -0.10169 -0.18872 0.21599 1.17438 0.81396 0.75328 0.55628 0.94133 0.93315 0.73686 0.07489 0.06589 0.23014 1.17435 0.81381 0.75469 0.45669 0.92566 0.91318 0.76850 -0.07670 -0.36396 0.20814 1.17439 0.81400 0.75625 0.55664 0.82554 0.81882 0.96280 0.12686 0.13441 0.19810 1.17439 0.81400 0.75625 0.55663 0.82556 0.81880 0.96280 0.12686 0.13439 0.19812 1.17438 0.81398 0.75312 0.55906 0.94897 0.91644 0.74988 0.07191 0.14898 0.23128 1.17439 0.81398 0.75356 0.56748 0.92705 0.93499 0.74956 0.13553 0.14181 0.24995 1.17445 0.81413 0.76005 0.53204 0.84083 0.83314 0.91760 0.16968 0.17495 -0.00901 1.17445 0.81413 0.76005 0.53204 0.84083 0.83318 0.91755 0.16971 0.17515 -0.00924 1.17436 0.81400 0.75103 0.54883 0.91969 0.93860 0.76061 0.04862 0.17710 0.24665 1.17438 0.81399 0.75268 0.56010 0.91547 0.94234 0.75542 0.07029 0.19880 0.25012 1.17441 0.81410 0.75381 0.53873 0.93197 0.92155 0.75107 0.08957 0.03911 0.24504 1.17441 0.81413 0.75457 0.53713 0.94204 0.91315 0.75074 0.12966 -0.01562 0.24300 0.50513 0.21009 0.51443 0.24862 0.51774 0.24973 0.51079 0.21159 0.51079 0.21159 0.51234 0.22091 0.51525 0.24303 0.51428 0.24585 0.51428 0.24585 0.51884 0.25655 0.51593 0.24119 0.51584 0.25354 0.51572 0.25253 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 O O N C C C 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 -0.155825 -0.155834 -0.017963 -0.525566 0.268432 0.000422 0.000515 0.246327 0.246273 0.279348 -0.129756 -0.387630 0.241535 -0.280162 0.425636 -0.367809 -0.367801 -0.368000 -0.448305 -0.207847 -0.207853 -0.379488 -0.433595 -0.259376 -0.243219 0.284771 0.236947 0.232524 0.277619 0.277620 0.266750 0.241713 0.239865 0.239865 0.224610 0.242884 0.230618 0.231751 0.00000 3.11265430e-02 -6.21935912e-01 -8.29323263e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0791 -1.5808 -0.0021 1.5828 -102.4589 -124.4006 -159.2163 12.9226 0.0139 0.0297 26.2330 4.2914 -30.5244 12.9226 0.0139 0.0297 -16.1586 7.2906 -0.1171 13.0144 -77.5197 -0.1029 -14.8508 -30.7651 0.0537 0.0333 -10089.3913 -1510.7489 -987.3526 373.8087 0.6161 -56.7832 -0.1016 0.6398 -0.4548 -1922.4865 -2203.4715 -475.6169 0.2107 -0.1281 93.0992 0 -1049.9938021 8.885E-9 3.891E-5 19.5035891,3.1905393,-22.6941284,9.6076202,0.0103056,0.0220785 C01 [X(C22H13N1O2)] 0.0311265 -0.6219359 -0.0008293 @ -0.000018402 0.000066063 -0.000061394 0.000053717 -0.000005393 0.000068281 0.000042996 -0.000027435 0.000001653 -0.000074275 0.000036951 0.000002347 -0.000008266 0.000040683 -0.000018783 0.000104934 -0.000152366 -0.000019682 -0.000102861 0.000072333 0.000000416 -0.000054632 0.000009029 0.000023435 0.000008884 -0.000061412 -0.000022390 0.000081358 0.000098102 -0.000001187 -0.000130414 -0.000079512 0.000004049 0.000031647 -0.000010326 -0.000000783 0.000000615 0.000080900 -0.000000448 -0.000004082 -0.000017755 0.000001233 0.000039893 -0.000135782 0.000000043 0.000001041 0.000019803 -0.000009249 0.000025420 -0.000004061 0.000010813 0.000004811 0.000000517 0.000000297 -0.000024192 0.000062617 0.000000316 -0.000013671 -0.000023784 0.000047546 -0.000017813 -0.000019536 -0.000047728 -0.000008114 0.000003529 -0.000000045 0.000021112 0.000046033 0.000000161 -0.000000447 -0.000000124 -0.000000109 0.000001566 0.000005051 0.000000135 0.000040574 0.000012576 0.000020221 -0.000009966 0.000016452 0.000000306 -0.000000446 0.000004875 -0.000000380 0.000002561 -0.000005317 -0.000008708 0.000000853 -0.000003921 0.000009009 0.000012568 -0.000015189 -0.000000111 0.000005550 -0.000014850 0.000000195 0.000003462 -0.000009459 -0.000010284 -0.000000852 -0.000004775 0.000011025 -0.000007958 0.000007171 -0.000000194 -0.000011890 -0.000008298 0.000000130 0.000000637 0.000018213 -0.000000194 0.000004080 -0.000001604 0.000000059 310.2408999999998 AuxInfo=1/0/N:25,24,20,21,23,22,16,17,19,14,18,12,15,13,10,8,9,11,5,4,6,7,3,1,2/E:(3,4)(7,8)(16,17)(21,22)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,23.2,24.1,25.1/rA:38O1O1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;s1s4;s2s4;s6;s7s8;;s3s10;s5;s10;s10s12;s13;s8;s9;s11;s15s18;s16;s17s20;s13;s15;s22;s23s24;s4;s12;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000095199 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C22H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2408999999998 0 1 AuxInfo=1/0/N:25,24,20,21,23,22,16,17,19,14,18,12,15,13,10,8,9,11,5,4,6,7,3,1,2/E:(3,4)(7,8)(16,17)(21,22)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,23.2,24.1,25.1/rA:38O1O1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;s1s4;s2s4;s6;s7s8;;s3s10;s5;s10;s10s12;s13;s8;s9;s11;s15s18;s16;s17s20;s13;s15;s22;s23s24;s4;s12;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8211.inp" -scrdir="/scratch/" chk=000095199-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000095199 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 16 16 14 12 12 12 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 15.9949146 15.9949146 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 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 0 0 2 0 0 0 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 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| 0.000157 0.000040 0.013660 0.004069 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.364692e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1892.4978767323 276 652 276 84 84 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 38 38 38 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 0 310.2408999999998 AuxInfo=1/0/N:25,24,20,21,23,22,16,17,19,14,18,12,15,13,10,8,9,11,5,4,6,7,3,1,2/E:(3,4)(7,8)(16,17)(21,22)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,23.2,24.1,25.1/rA:38O1O1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;s1s4;s2s4;s6;s7s8;;s3s10;s5;s10;s10s12;s13;s8;s9;s11;s15s18;s16;s17s20;s13;s15;s22;s23s24;s4;s12;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.857654 0.000000 3.605105 3.605744 0.000000 2.505219 2.505215 2.438855 0.000000 3.147167 3.147788 1.354387 1.520367 0.000000 1.254920 3.671971 3.003836 1.556074 2.554745 0.000000 3.672035 1.254919 3.003394 1.556076 2.554632 2.451551 0.000000 2.456207 3.594459 3.635060 2.461599 3.547078 1.492108 2.387948 0.000000 3.594486 2.456189 3.635122 2.461599 3.547174 2.387934 1.492106 1.417829 0.000000 5.358141 5.359101 2.481946 4.332675 2.812993 5.113304 5.113087 6.035567 6.035704 0.000000 4.693172 4.694010 1.380819 3.719722 2.351230 4.294712 4.294314 4.968297 4.968394 1.444216 0.000000 3.987562 3.988426 2.437184 2.570462 1.424885 3.679134 3.679284 4.855366 4.855527 2.451349 2.780319 0.000000 6.678452 6.679424 3.795701 5.791135 4.272815 6.511168 6.510900 7.391590 7.391722 1.462030 2.510509 3.815612 0.000000 5.021494 5.022484 2.835630 3.842016 2.435464 4.822003 4.822025 5.947996 5.948165 1.426627 2.442428 1.399776 2.549547 0.000000 7.292187 7.293109 4.248216 6.540772 5.079317 7.091651 7.091245 7.768967 7.769073 2.500915 2.869197 4.949528 1.442842 3.836394 0.000000 3.121566 4.870201 4.740251 3.843907 4.838902 2.615736 3.727586 1.410664 2.463511 7.139256 5.978114 6.151498 8.420151 7.174754 8.647339 0.000000 4.870222 3.121540 4.740446 3.843901 4.839089 3.727567 2.615716 2.463508 1.410656 7.139587 5.978393 6.151787 8.420499 7.175098 8.647671 2.876875 0.000000 5.572043 5.572806 2.410945 4.845479 3.653048 5.178001 5.177456 5.565888 5.565951 2.500232 1.444055 4.223995 2.884336 3.774146 2.466551 6.346547 6.346809 0.000000 6.783254 6.784083 3.681887 6.113803 4.802908 6.489576 6.489056 6.937803 6.937878 2.867329 2.453852 5.086152 2.500244 4.290920 1.447193 7.685110 7.685403 1.381158 0.000000 4.511487 5.222039 5.615140 4.829190 5.837088 3.853381 4.282417 2.419266 2.805632 8.082119 6.825605 7.207320 9.325500 8.210196 9.432779 1.412985 2.468336 7.025243 8.352061 0.000000 5.222066 4.511461 5.615229 4.829190 5.837169 4.282414 3.853373 2.805634 2.419263 8.082271 6.825734 7.207446 9.325663 8.210350 9.432939 2.468337 1.412986 7.025370 8.352205 1.423822 0.000000 7.628923 7.629912 5.017543 6.737393 5.232816 7.549090 7.548916 8.556721 8.556869 2.539427 3.838392 4.432464 1.428720 3.034305 2.464583 9.639675 9.640039 4.311746 3.791748 10.603969 10.604140 0.000000 8.651153 8.652082 5.676536 7.960263 6.486093 8.502588 8.502174 9.177383 9.177490 3.809531 4.297987 6.250207 2.482356 5.029601 1.428853 10.014274 10.014615 3.765048 2.497907 10.775898 10.776064 2.825515 0.000000 8.913362 8.914348 6.249371 8.099387 6.585335 8.862883 8.862661 9.826136 9.826278 3.819011 4.975624 5.832601 2.465909 4.435369 2.838585 10.854548 10.854918 5.143123 4.285777 11.785417 11.785594 1.401649 2.441709 0.000000 9.376206 9.377172 6.532014 8.644797 7.129651 9.292138 9.291808 10.108771 10.108895 4.323436 5.166475 6.622827 2.861913 5.275190 2.460937 11.028382 11.028743 4.926969 3.782273 11.867966 11.868141 2.452153 1.399791 1.424694 0.000000 2.844713 2.844242 3.354640 1.106024 2.154484 2.189342 2.189458 3.202997 3.202927 4.834044 4.502979 2.634962 6.285852 4.029560 7.207059 4.530874 4.530726 5.753219 6.949886 5.535661 5.535601 7.049770 8.597242 8.444633 9.142765 0.000000 4.177026 4.177829 3.413744 2.787847 2.187156 3.941596 3.941980 5.192251 5.192432 3.449782 3.873673 1.094007 4.718535 2.174848 5.945155 6.511088 6.511377 5.316897 6.165122 7.594954 7.595079 5.114074 7.191669 6.506902 7.435265 2.391589 0.000000 5.836790 5.837821 3.929261 4.723156 3.426055 5.734309 5.734432 6.933080 6.933271 2.195107 3.449770 2.155984 2.811481 1.093940 4.238002 8.173244 8.173621 4.684081 4.980428 9.240091 9.240261 2.740661 5.218328 4.091191 5.168834 4.717431 2.494983 0.000000 2.946599 5.769664 5.167678 4.360207 5.256077 2.902513 4.565424 2.178784 3.453868 7.425513 6.320788 6.481306 8.663097 7.458066 8.885601 1.094455 3.971250 6.672270 7.955090 2.195920 3.469082 9.850344 10.219840 11.041295 11.213433 4.974198 6.822231 8.420990 0.000000 5.769688 2.946583 5.167891 4.360199 5.256331 4.565400 2.902483 3.453864 2.178778 7.425969 6.321131 6.481752 8.663570 7.458582 8.886020 3.971250 1.094455 6.672551 7.955424 3.469080 2.195919 9.850863 10.220272 11.041815 11.213915 4.974002 6.822715 8.421578 5.065564 0.000000 5.459971 5.460582 2.585516 4.855438 3.937423 4.981163 4.980517 5.091551 5.091570 3.470186 2.172793 4.805787 3.977345 4.614535 3.472825 5.708461 5.708663 1.093698 2.172344 6.246227 6.246329 5.405186 4.667518 6.215850 5.911590 5.873230 5.870605 5.600590 6.071336 6.071498 0.000000 7.559763 7.560541 4.563609 6.999426 5.771193 7.263112 7.262532 7.562292 7.562349 3.963509 3.452479 6.153066 3.481134 5.387197 2.190655 8.171630 8.171905 2.153970 1.096308 8.724380 8.724519 4.653263 2.706113 4.900115 4.102003 7.894913 7.238258 6.062922 8.427213 8.427504 2.519936 0.000000 5.262632 6.309196 6.559909 5.866549 6.843466 4.775196 5.377229 3.418002 3.900975 8.999916 7.713963 8.211367 10.197848 9.183104 10.224383 2.176549 3.451074 7.801956 9.085854 1.095521 2.179449 11.497862 11.531270 12.644350 12.663824 6.555661 8.608022 10.217115 2.534226 4.364816 6.960175 9.372353 0.000000 6.309223 5.262612 6.560009 5.866549 6.843572 5.377225 4.775186 3.900977 3.418001 9.000120 7.714123 8.211549 10.198067 9.183324 10.224589 3.451071 2.176556 7.802101 9.086026 2.179445 1.095521 11.498101 11.531486 12.644595 12.664060 6.555586 8.608215 10.217366 4.364813 2.534233 6.960274 9.372513 2.493165 0.000000 7.513448 7.514425 5.198552 6.564730 5.126162 7.468149 7.468085 8.586864 8.587024 2.786015 4.218014 4.079612 2.192627 2.723887 3.463776 9.742190 9.742552 4.980445 4.686449 10.766501 10.766670 1.094656 3.919899 2.153380 3.435591 6.706877 4.558053 2.065691 9.949612 9.950150 6.054105 5.624439 11.698127 11.698370 0.000000 9.244002 9.244894 6.257181 8.631534 7.208418 9.076279 9.075799 9.623760 9.623850 4.678469 4.913720 7.128602 3.469093 5.981961 2.179600 10.355797 10.356124 4.084648 2.707293 11.028373 11.028535 3.921878 1.096399 3.440667 2.170674 9.352685 8.115116 6.256590 10.555709 10.556105 4.806735 2.451753 11.718812 11.719017 5.016296 0.000000 9.691532 9.692517 7.175529 8.873820 7.380977 9.684776 9.684607 10.717254 10.717404 4.703306 5.954400 6.482855 3.455326 5.090445 3.933956 11.780084 11.780460 6.215016 5.381146 12.747451 12.747631 2.166579 3.431865 1.095373 2.186077 9.117591 7.026950 4.538148 11.950952 11.951493 7.294336 5.977381 13.622533 13.622789 2.473178 4.344121 0.000000 10.432776 10.433739 7.605659 9.738679 8.224240 10.369397 10.369052 11.170191 11.170312 5.418654 6.233537 7.706375 3.957094 6.348165 3.455029 12.060213 12.060577 5.896490 4.666329 12.880345 12.880523 3.441037 2.170424 2.187987 1.095219 10.236299 8.497806 6.180996 12.229109 12.229593 6.831860 4.799443 13.652803 13.653044 4.332176 2.507864 2.515232 0.000000 C22H13NO2 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 0 310.2408999999998 AuxInfo=1/0/N:25,24,20,21,23,22,16,17,19,14,18,12,15,13,10,8,9,11,5,4,6,7,3,1,2/E:(3,4)(7,8)(16,17)(21,22)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,23.2,24.1,25.1/rA:38O1O1N2CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;s1s4;s2s4;s6;s7s8;;s3s10;s5;s10;s10s12;s13;s8;s9;s11;s15s18;s16;s17s20;s13;s15;s22;s23s24;s4;s12;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5725411 0.1074032 0.1019179 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= 15576 NPrTT= 81567 LenC2= 12883 LenP2D= 40995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 3.05D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 38 MxSgA2= 38. 1 Closed 1 0 1 -1049.66966520743 -1049.76188503448 -0.092219827045 -1049.85529960756 -0.093414573083 -1049.31971243252 0.535587175039 -1049.95694971728 -0.637237284758 -1049.99310133583 -0.036151618553 -1049.99387907626 -0.000777740433 -1049.99390342583 -0.000024349568 -1049.99392131667 -0.000017890841 -1049.99377500588 0.000146310796 -1049.99378849436 -0.000013488479 -1049.99378459605 0.000003898311 -1049.99378898497 -0.000004388927 -1049.99378916071 -0.000000175740 -1049.99378916353 -0.000000002820 -1049.99378916389 -0.000000000360 -1049.99378916389 0.000000000003 -1049.99378916395 -0.000000000063 -1049.99378916 18 1.044825764561e+03 -6.228773675272e+03 2.241456244815e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 250918 IEndB= 250918 NGot= 402653184 MDV= 402495359 LenX= 402495359 LenY= 402418742 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652524 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 1.03D+03 1.51D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 2.65D+02 4.02D+00. 114 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 1.17D+00 9.55D-02. 114 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 7.15D-04 4.16D-03. 100 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 1.88D-07 4.01D-05. 26 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 3.17D-11 4.73D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 6.98D-15 8.42D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 585 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 266.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 399.618 19.986 234.791 0.010 0.000 164.468 708.835 48.038 532.818 0.048 -0.011 371.160 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5685.400S 2017-06-20T23:20:24.000+02:00 -18.77023 -18.77022 -14.00188 -10.00390 -10.00390 -9.95875 -9.94897 -9.93928 -9.93900 -9.93877 -9.93848 -9.93655 -9.93653 -9.93198 -9.93045 -9.92967 -9.92850 -9.92616 -9.92144 -9.91628 -9.91613 -9.91571 -9.91535 -9.91447 -9.90994 -0.96714 -0.96306 -0.87597 -0.81812 -0.80172 -0.76362 -0.74663 -0.74346 -0.71190 -0.70836 -0.69057 -0.67255 -0.65750 -0.60427 -0.60043 -0.58736 -0.57216 -0.56240 -0.53898 -0.51986 -0.51670 -0.49948 -0.48229 -0.46654 -0.44773 -0.44430 -0.43666 -0.43485 -0.43322 -0.41383 -0.41018 -0.40291 -0.39337 -0.38465 -0.38227 -0.38042 -0.37495 -0.37211 -0.36637 -0.35882 -0.35387 -0.35195 -0.34680 -0.33707 -0.33613 -0.32912 -0.31775 -0.31189 -0.30055 -0.29144 -0.27786 -0.25602 -0.25552 -0.25353 -0.22887 -0.22291 -0.21237 -0.20773 -0.20127 -0.11968 -0.10030 -0.08817 -0.07697 -0.04285 -0.02286 -0.02229 -0.01664 0.02222 0.06987 0.08225 0.08854 0.09293 0.10097 0.10905 0.11022 0.11065 0.11582 0.12351 0.12549 0.12865 0.12935 0.13926 0.14865 0.15074 0.15183 0.16083 0.18105 0.18604 0.18633 0.19395 0.19865 0.20347 0.21586 0.21590 0.21992 0.22369 0.23358 0.24076 0.24381 0.24683 0.24973 0.25925 0.25927 0.26792 0.27879 0.28383 0.28527 0.28942 0.29031 0.29879 0.30763 0.31606 0.31674 0.32435 0.32736 0.32915 0.33154 0.33356 0.33922 0.34666 0.35046 0.35144 0.35352 0.35734 0.35997 0.36373 0.36628 0.37105 0.37873 0.38043 0.38430 0.38606 0.38841 0.39374 0.40483 0.40545 0.41472 0.41912 0.42653 0.42696 0.43013 0.43124 0.43770 0.43868 0.44733 0.45328 0.46814 0.47251 0.47522 0.48128 0.48962 0.51317 0.51515 0.52991 0.53657 0.54448 0.55185 0.56656 0.57545 0.58384 0.58803 0.59163 0.59441 0.59892 0.60239 0.61524 0.63700 0.64727 0.65359 0.66110 0.66189 0.67908 0.69108 0.70969 0.72637 0.72869 0.75117 0.76332 0.78661 0.79985 0.80797 0.81101 0.81726 0.83139 0.83646 0.85225 0.87206 0.88307 0.91937 0.92240 0.93660 0.94016 0.94840 0.95610 0.95939 0.97591 0.98844 0.99598 0.99935 1.01179 1.03122 1.03650 1.06033 1.08460 1.11153 1.11616 1.13639 1.13825 1.15978 1.17025 1.19997 1.20869 1.21140 1.21866 1.23529 1.27387 1.28542 1.34121 1.38860 1.42250 1.43657 1.45268 1.49572 1.52845 1.71188 1.72166 22.24359 22.31096 22.45255 22.47778 22.49196 22.54345 22.55238 22.55749 22.56591 22.58444 22.61500 22.63553 22.66629 22.67005 22.67233 22.68253 22.71102 22.73895 22.75498 22.75840 22.76565 22.79204 31.57355 41.53581 41.55400 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 O O N C C C 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 -0.155826 -0.155836 -0.017964 -0.525530 0.268388 0.000409 0.000501 0.246335 0.246280 0.279326 -0.129731 -0.387621 0.241544 -0.280173 0.425668 -0.367807 -0.367797 -0.368008 -0.448296 -0.207846 -0.207853 -0.379497 -0.433596 -0.259376 -0.243219 0.284769 0.236948 0.232528 0.277619 0.277619 0.266748 0.241711 0.239863 0.239864 0.224606 0.242883 0.230615 0.231749 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 O O N C C C C C C C C C C C C C C C C C C C C C C -0.155826 -0.155836 -0.017964 -0.240761 0.268388 0.000409 0.000501 0.246335 0.246280 0.279326 -0.129731 -0.150673 0.241544 -0.047644 0.425668 -0.090189 -0.090178 -0.101260 -0.206585 0.032017 0.032011 -0.154890 -0.190713 -0.028761 -0.011470 0.00000 -2.56473286e-02 6.22135131e-01 -2.20444536e-04 3.99618033e+02 1.99859058e+01 2.34791026e+02 9.86304224e-03 4.36972952e-05 1.64467659e+02 -0.0002 0.0005 0.0008 4.0140 4.5458 11.3074 14.5051 20.4281 34.3194 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.1456 20.4163 34.1432 91.7531 94.0707 103.1057 120.3867 154.2909 175.5505 197.0734 224.2380 235.9239 305.2860 332.8180 333.5168 364.2385 401.2718 419.0877 431.2381 441.6827 446.1902 506.1995 516.8680 525.1824 533.3594 541.7190 545.6039 552.6664 601.4379 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