Gaussian 09 GINC-KIMIK2067 CBGUSER 000272051 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 262.19809999999984 0 1 AuxInfo=1/0/N:10,11,12,20,21,18,17,19,16,15,6,9,8,7,5,14,13,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:38O1O1NCC3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s5;s6;s4;s4;s4;s1s3s7;s2s8s9;s7;s8;s6;s15s16;s9;s17;s19s20;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23389.inp" -scrdir="/scratch/" chk=000272051.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000272051 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 15 15 16 16 17 17 18 19 19 20 20 21 13 14 4 13 22 10 11 12 6 7 8 9 17 13 15 14 16 14 19 23 24 25 26 27 28 29 30 31 18 32 18 33 20 34 35 21 36 21 37 38 1.2206 1.203 1.5079 1.3924 1.0169 1.5392 1.5361 1.5354 1.4813 1.3851 1.4316 1.431 1.3818 1.5022 1.416 1.5066 1.3788 1.5034 1.3791 1.0954 1.0971 1.0952 1.1019 1.094 1.094 1.0938 1.0939 1.1027 1.3886 1.092 1.413 1.0916 1.4131 1.0928 1.0895 1.4131 1.0905 1.3904 1.0908 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 13 3 3 3 10 10 11 6 6 7 5 5 9 5 5 13 5 5 14 6 6 14 4 4 4 23 23 24 4 4 4 26 26 27 4 4 4 29 29 30 1 1 3 2 2 8 7 7 18 8 8 18 6 6 20 15 15 16 9 9 21 17 17 21 19 19 20 3 3 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 10 10 10 11 11 11 11 11 11 12 12 12 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 13 22 22 10 11 12 11 12 12 7 8 8 9 17 17 13 15 15 14 16 16 14 19 19 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 3 7 7 8 9 9 18 32 32 18 33 33 20 34 34 16 35 35 21 36 36 21 37 37 20 38 38 123.3286 116.9088 119.7395 107.1625 109.0326 108.9135 110.4436 110.5324 110.6655 132.099 108.2594 119.6389 108.3528 131.3122 120.3242 121.9044 118.6794 119.4074 109.3747 121.6208 129.0045 109.4432 121.2753 129.2732 112.2633 110.381 112.266 106.7525 108.1338 106.7398 110.6617 112.1258 111.3822 107.4078 107.2097 107.8303 112.1969 111.4428 110.7446 107.8587 107.1558 107.2033 122.7829 123.5708 113.6452 127.3817 128.0738 104.5442 121.1411 118.8925 119.9648 118.2895 120.9411 120.7694 118.2712 121.469 120.2432 120.5881 120.1504 119.2614 118.1766 121.0387 120.7842 121.2633 118.7852 119.9506 120.6773 119.1652 120.1559 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 22 22 22 4 4 22 22 3 3 3 11 11 11 12 12 12 3 3 3 10 10 10 12 12 12 3 3 3 10 10 10 11 11 11 7 7 8 8 6 6 8 8 6 6 7 7 5 5 17 17 5 5 9 9 5 5 15 15 5 5 13 13 5 5 16 16 5 5 14 14 6 6 19 19 6 6 14 14 7 7 32 32 8 8 33 33 6 6 34 34 9 9 36 36 17 17 37 37 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 4 4 4 4 4 4 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 17 17 17 17 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 10 11 12 10 11 12 1 7 1 7 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 9 17 9 17 13 15 13 15 14 16 14 16 14 19 14 19 20 34 20 34 1 3 1 3 18 32 18 32 2 9 2 9 18 33 18 33 2 8 2 8 21 36 21 36 16 35 16 35 15 35 15 35 21 37 21 37 20 38 20 38 19 38 19 38 -179.8555 -60.3017 60.5505 -1.6145 117.9393 -121.2086 0.7879 -179.587 -177.4056 2.2195 61.3083 -179.7219 -60.7663 -57.3359 61.634 -179.4104 179.8583 -61.1718 57.7838 62.4713 -57.4282 -178.3699 179.9694 60.0699 -60.8718 -57.3026 -177.202 61.8563 58.9988 -179.9299 -60.6848 -58.4795 62.5918 -178.1631 178.8441 -60.0846 59.1605 177.7677 -3.4584 -1.6252 177.1486 -0.6601 178.2536 178.6767 -2.4096 1.5503 -178.4911 -177.9315 2.0271 1.0593 -179.8956 -177.8738 1.1714 -179.8011 -1.2826 -1.1493 177.3691 65.8023 -113.8194 -113.1037 67.2746 1.2715 -178.2593 -179.787 0.6821 178.9258 -0.8912 -1.0288 179.1542 -0.3885 179.5377 179.5612 -0.5125 -179.9418 -0.1265 1.1124 -179.0724 -0.3086 179.9526 178.5283 -1.2105 0.3602 -179.5835 179.8861 -0.0576 -0.7906 179.1535 179.283 -0.7728 0.3248 179.9943 -178.2125 1.457 -0.5253 179.9331 179.2143 -0.3273 0.5286 -179.9343 -179.1372 0.3999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 228 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= 12880 NPrTT= 66195 LenC2= 11441 LenP2D= 36852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.12D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00245 0.00279 0.00297 0.00433 0.00694 0.00920 0.01060 0.01429 0.01603 0.01678 0.01696 0.01730 0.01837 0.01958 0.02006 0.02064 0.02072 0.02080 0.02086 0.02131 0.02163 0.02189 0.02197 0.02219 0.02246 0.04245 0.04602 0.04875 0.05357 0.05519 0.05549 0.05578 0.05618 0.05634 0.05894 0.06019 0.14562 0.15016 0.15303 0.15591 0.15888 0.15985 0.15989 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16008 0.16016 0.16034 0.16104 0.16497 0.21933 0.22044 0.22234 0.22759 0.23054 0.23354 0.24340 0.24591 0.24956 0.24978 0.25000 0.26419 0.28088 0.28611 0.28886 0.29153 0.30962 0.31496 0.32304 0.32884 0.33572 0.33923 0.34031 0.34196 0.34219 0.34347 0.34354 0.34370 0.34411 0.34581 0.34632 0.34720 0.34751 0.34874 0.34881 0.34912 0.36021 0.36905 0.39456 0.41039 0.42101 0.42736 0.43506 0.44804 0.45399 0.46109 0.46825 0.47384 0.48611 0.50033 0.56827 0.79290 0.98226 RFO step: Lambda=-2.44684113D-08. 1 2 0.00083465 0.00000035 0.00000016 0.00000004 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 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 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 2.40818 2.38658 2.83452 2.61456 1.93299 2.92465 2.93239 2.93014 2.83542 2.68008 2.70474 2.70430 2.66180 2.86276 2.70229 2.84308 2.64627 2.82687 2.65154 2.09171 2.08507 2.09078 2.08242 2.08865 2.08850 2.08851 2.08831 2.08211 2.66562 2.07168 2.67683 2.06888 2.68547 2.06354 2.06889 2.67835 2.06938 2.67488 2.07096 2.06981 2.19255 2.03806 2.04961 1.85573 1.91759 1.91355 1.92247 1.92247 1.93062 2.33285 1.87888 2.07068 1.88931 2.31282 2.08095 2.15589 2.05891 2.06811 1.91146 2.14950 2.22207 1.90944 2.13425 2.23939 1.94291 1.91663 1.94145 1.87958 1.89932 1.88188 1.92458 1.93331 1.91843 1.89857 1.89673 1.89146 1.93198 1.91588 1.92773 1.89171 1.89799 1.89779 2.14750 2.14274 1.99288 2.21398 2.23389 1.83532 2.13564 2.07088 2.07602 2.06129 2.09338 2.12851 2.07008 2.10420 2.10822 2.08937 2.09081 2.10300 2.06414 2.09534 2.12371 2.12357 2.07623 2.08331 2.09307 2.09756 2.09249 3.11385 -1.08930 1.03597 -0.11287 1.96717 -2.19076 0.03958 -3.08966 -3.01638 0.13757 1.05571 3.13560 -1.06575 -1.02113 1.05875 3.14059 3.12774 -1.07556 1.00628 1.07309 -1.02954 -3.11931 3.11175 1.00911 -1.08065 -1.04195 3.13860 1.04883 1.04295 3.13056 -1.06017 -0.99332 1.09429 -3.09644 -3.12281 -1.03520 1.05726 3.07049 -0.08656 -0.02652 3.09961 0.02898 -3.13797 3.12216 -0.04479 0.02000 -3.13910 -3.08485 0.03924 0.02263 -3.13359 -3.10591 0.02105 3.13213 -0.04877 -0.02628 3.07600 0.75061 -2.40330 -2.36550 0.76378 0.01874 -3.08387 3.13628 0.03367 3.13456 -0.00647 0.01140 -3.12963 -0.00448 3.13408 3.11636 -0.02826 3.13179 -0.01038 0.00596 -3.13621 -0.00143 -3.13937 3.12258 -0.01537 0.01606 -3.12438 3.11856 -0.02188 -0.02301 3.11742 3.12168 -0.02107 0.01322 3.14137 -3.08897 0.03917 -0.01216 3.14091 3.12572 -0.00439 0.00640 3.13655 -3.12170 0.00845 -0.00004 -0.00004 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00001 0.00003 0.00005 -0.00003 -0.00001 -0.00006 -0.00005 0.00003 0.00004 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00004 -0.00002 -0.00005 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00005 0.00000 -0.00003 -0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00005 0.00001 -0.00025 -0.00026 -0.00020 -0.00011 -0.00018 0.00010 0.00003 -0.00022 -0.00023 -0.00023 -0.00024 -0.00025 -0.00025 -0.00020 -0.00022 -0.00021 0.00003 0.00003 0.00001 0.00002 0.00002 0.00000 -0.00005 -0.00005 -0.00007 -0.00009 -0.00007 -0.00008 -0.00007 -0.00005 -0.00005 -0.00001 0.00001 0.00000 0.00009 -0.00001 0.00019 0.00009 -0.00005 0.00016 -0.00016 0.00005 -0.00014 -0.00006 -0.00006 0.00002 -0.00016 -0.00015 -0.00008 -0.00006 0.00017 0.00019 0.00006 0.00008 0.00113 0.00120 0.00092 0.00099 -0.00007 -0.00005 0.00013 0.00015 0.00036 0.00004 0.00027 -0.00004 -0.00007 0.00002 0.00002 0.00012 -0.00024 0.00008 -0.00026 0.00006 0.00003 -0.00001 0.00005 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00005 0.00005 -0.00005 -0.00004 -0.00003 0.00000 -0.00005 -0.00002 0.00000 -0.00005 0.00004 0.00000 0.00000 0.00004 -0.00003 0.00001 2.40812 2.38653 2.83455 2.61460 1.93297 2.92462 2.93237 2.93013 2.83541 2.68007 2.70477 2.70431 2.66177 2.86277 2.70230 2.84307 2.64625 2.82687 2.65152 2.09169 2.08505 2.09075 2.08242 2.08862 2.08848 2.08850 2.08829 2.08209 2.66559 2.07167 2.67681 2.06888 2.68546 2.06355 2.06888 2.67834 2.06937 2.67485 2.07096 2.06980 2.19256 2.03805 2.04960 1.85571 1.91762 1.91360 1.92245 1.92242 1.93063 2.33285 1.87888 2.07067 1.88931 2.31281 2.08096 2.15591 2.05891 2.06810 1.91147 2.14949 2.22208 1.90944 2.13424 2.23939 1.94291 1.91661 1.94146 1.87957 1.89932 1.88189 1.92457 1.93333 1.91848 1.89857 1.89670 1.89144 1.93199 1.91592 1.92771 1.89171 1.89799 1.89777 2.14748 2.14273 1.99290 2.21398 2.23389 1.83532 2.13564 2.07090 2.07600 2.06129 2.09340 2.12849 2.07008 2.10420 2.10823 2.08938 2.09081 2.10299 2.06413 2.09535 2.12370 2.12357 2.07624 2.08330 2.09308 2.09756 2.09249 3.11381 -1.08935 1.03598 -0.11312 1.96691 -2.19096 0.03947 -3.08984 -3.01627 0.13760 1.05549 3.13536 -1.06598 -1.02137 1.05850 3.14034 3.12754 -1.07577 1.00607 1.07312 -1.02952 -3.11930 3.11176 1.00913 -1.08065 -1.04201 3.13855 1.04876 1.04286 3.13049 -1.06025 -0.99339 1.09424 -3.09649 -3.12282 -1.03519 1.05726 3.07058 -0.08658 -0.02633 3.09970 0.02893 -3.13781 3.12200 -0.04474 0.01986 -3.13916 -3.08491 0.03925 0.02247 -3.13374 -3.10598 0.02100 3.13230 -0.04857 -0.02623 3.07608 0.75174 -2.40209 -2.36458 0.76477 0.01867 -3.08392 3.13641 0.03382 3.13491 -0.00643 0.01167 -3.12967 -0.00455 3.13411 3.11639 -0.02814 3.13155 -0.01030 0.00571 -3.13615 -0.00140 -3.13939 3.12263 -0.01536 0.01608 -3.12436 3.11856 -0.02189 -0.02296 3.11748 3.12163 -0.02112 0.01319 3.14137 -3.08902 0.03916 -0.01216 3.14086 3.12576 -0.00439 0.00640 3.13659 -3.12173 0.00846 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000008 0.002692 0.000835 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.234571e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 15 15 16 16 17 17 18 19 19 20 20 21 13 14 4 13 22 10 11 12 6 7 8 9 17 13 15 14 16 14 19 23 24 25 26 27 28 29 30 31 18 32 18 33 20 34 35 21 36 21 37 38 1.2744 1.2629 1.5 1.3836 1.0229 1.5477 1.5518 1.5506 1.5004 1.4182 1.4313 1.4311 1.4086 1.5149 1.43 1.5045 1.4003 1.4959 1.4031 1.1069 1.1034 1.1064 1.102 1.1053 1.1052 1.1052 1.1051 1.1018 1.4106 1.0963 1.4165 1.0948 1.4211 1.092 1.0948 1.4173 1.0951 1.4155 1.0959 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 13 3 3 3 10 10 11 6 6 7 5 5 9 5 5 13 5 5 14 6 6 14 4 4 4 23 23 24 4 4 4 26 26 27 4 4 4 29 29 30 1 1 3 2 2 8 7 7 18 8 8 18 6 6 20 15 15 16 9 9 21 17 17 21 19 19 20 3 3 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 10 10 10 11 11 11 11 11 11 12 12 12 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 13 22 22 10 11 12 11 12 12 7 8 8 9 17 17 13 15 15 14 16 16 14 19 19 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 3 7 7 8 9 9 18 32 32 18 33 33 20 34 34 16 35 35 21 36 36 21 37 37 20 38 38 125.6238 116.7723 117.4341 106.3254 109.8699 109.6385 110.1494 110.1496 110.6166 133.6624 107.652 118.6409 108.2495 132.5151 119.2299 123.5235 117.9669 118.4942 109.5186 123.1574 127.3152 109.4026 122.2835 128.3077 111.3204 109.8146 111.2369 107.6919 108.8229 107.824 110.27 110.7708 109.9181 108.7799 108.6745 108.3726 110.6943 109.7721 110.4507 108.3873 108.747 108.7351 123.0425 122.7701 114.1835 126.8516 127.9924 105.156 122.3633 118.6529 118.947 118.1029 119.9421 121.9547 118.607 120.5621 120.7919 119.7123 119.7946 120.4931 118.2663 120.0539 121.6795 121.6715 118.9592 119.3649 119.9242 120.1816 119.8909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 22 22 22 4 4 22 22 3 3 3 11 11 11 12 12 12 3 3 3 10 10 10 12 12 12 3 3 3 10 10 10 11 11 11 7 7 8 8 6 6 8 8 6 6 7 7 5 5 17 17 5 5 9 9 5 5 15 15 5 5 13 13 5 5 16 16 5 5 14 14 6 6 19 19 6 6 14 14 7 7 32 32 8 8 33 33 6 6 34 34 9 9 36 36 17 17 37 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 4 4 4 4 4 4 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 17 17 17 17 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 10 11 12 10 11 12 1 7 1 7 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 9 17 9 17 13 15 13 15 14 16 14 16 14 19 14 19 20 34 20 34 1 3 1 3 18 32 18 32 2 9 2 9 18 33 18 33 2 8 2 8 21 36 21 36 16 35 16 35 15 35 15 35 21 37 21 37 20 38 20 38 19 38 19 178.4104 -62.4121 59.3564 -6.4672 112.7104 -125.5211 2.2678 -177.0245 -172.8257 7.882 60.4879 179.6565 -61.0631 -58.5067 60.6619 179.9423 179.2065 -61.6248 57.6555 61.4835 -58.9885 -178.7234 178.2899 57.8179 -61.917 -59.6994 179.8285 60.0937 59.7564 179.3676 -60.7432 -56.9132 62.698 -177.4128 -178.9237 -59.3125 60.5767 175.9259 -4.9597 -1.5197 177.5946 1.6604 -179.7925 178.8868 -2.5661 1.146 -179.8572 -176.7487 2.248 1.2966 -179.5417 -177.9554 1.2064 179.4579 -2.7941 -1.506 176.242 43.0068 -137.6987 -135.5331 43.7613 1.0738 -176.6928 179.6957 1.9291 179.5969 -0.3706 0.653 -179.3146 -0.2567 179.5697 178.5543 -1.6193 179.4384 -0.5945 0.3416 -179.6914 -0.0818 -179.8728 178.9105 -0.8805 0.9202 -179.0138 178.6804 -1.2536 -1.3182 178.6153 178.8591 -1.2074 0.7574 179.9872 -176.9852 2.2445 -0.6968 179.9608 179.0906 -0.2517 0.3666 179.7109 -178.8601 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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6.986828 7.137272 2.174542 7.663912 3.441258 1.095907 2.173930 6.917349 8.116459 8.746753 8.865400 5.109649 5.930361 6.756246 8.135870 7.979474 6.663898 7.699771 7.904129 2.511082 8.756343 4.360037 0.000000 6.440690 5.291768 7.955801 8.784282 5.406829 3.934070 6.594801 5.788988 3.419604 10.008774 8.145639 9.424876 6.868446 4.777525 7.838800 7.169639 3.462920 8.096796 2.183888 2.179112 1.095294 8.342870 9.817229 10.726198 10.597532 7.330589 7.887627 8.984393 10.048483 10.161049 8.748766 8.764252 7.635989 4.361266 9.161594 2.543114 2.498744 0.000000 0.5161461 0.2025904 0.1542326 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= 236 236 236 236 236 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 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= 12880 NPrTT= 66195 LenC2= 11324 LenP2D= 36315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.19D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 236 236 236 236 236 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -899.747518050116 -899.875319019757 -0.127800969641 -899.956923415729 -0.081604395972 -899.312884505542 0.644038910187 -900.104110962460 -0.791226456918 -900.149340671141 -0.045229708681 -900.155850309634 -0.006509638493 -900.156375008286 -0.000524698653 -900.156421481047 -0.000046472761 -900.156425728676 -0.000004247629 -900.156520940077 -0.000095211401 -900.156532605083 -0.000011665005 -900.156528847404 0.000003757679 -900.156533004787 -0.000004157384 -900.156533164323 -0.000000159536 -900.156533166762 -0.000000002439 -900.156533166850 -0.000000000088 -900.156533166857 -0.000000000007 -900.156533166845 0.000000000012 -900.156533167 19 8.966622592169e+02 -5.284868276993e+03 1.893665146933e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200162 IEndB= 200162 NGot= 402653184 MDV= 402529443 LenX= 402529443 LenY= 402469466 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. 1.65426432e+00 -8.14556790e-02 9.95660801e-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 8 8 7 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 1 1 0.007816269 -0.031649351 -0.063700456 -0.082291461 0.024026260 0.019281465 0.004804494 -0.002839231 -0.004660631 -0.005341786 0.004182518 0.002860950 -0.018879765 -0.002173460 0.001005542 -0.010092829 0.013020587 0.004716328 0.012054386 0.003264066 -0.000214874 0.003858134 -0.014541731 -0.003765997 0.010909654 0.011507309 -0.000253818 0.002047237 -0.001165607 0.000149575 -0.003432698 -0.005730402 -0.007582612 -0.001015054 0.000427079 -0.011002761 0.000292739 0.028075595 0.060905006 0.076453277 -0.023005571 -0.017565750 0.012334060 -0.002550373 -0.000037939 -0.004006407 0.013756330 0.003337508 0.013448372 -0.010643844 -0.003783018 -0.009145229 0.013370459 0.002531322 -0.010317413 -0.009874088 0.000357197 0.013687660 -0.004505721 -0.003305361 -0.015046165 -0.006324328 0.002048747 -0.003518262 0.002828050 0.002966745 -0.005553164 -0.003139211 0.004353112 0.003697541 -0.002754974 -0.001880625 0.000097076 0.007773741 -0.000198501 0.000230891 0.001268493 -0.000744865 -0.003711061 -0.000955411 0.007088306 0.007683784 -0.001893734 0.000861761 0.000870425 0.007103169 0.003943320 0.006487663 -0.004486953 0.001766124 -0.000918478 -0.000920723 0.000811165 0.002436289 0.001315481 -0.000062653 -0.002425127 0.000685214 0.000580927 -0.001075035 -0.000697856 -0.000241393 0.001159828 0.003829426 0.000201042 -0.003239939 0.000614506 0.000649234 0.001014697 -0.003145237 -0.000865571 -0.001374603 -0.004050476 -0.000548552 0.082291461 0.015621994 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -900.171636421818 -900.171653199970 -0.000016778153 -900.171652860746 0.000000339225 -900.171653283655 -0.000000422909 -900.171653293237 -0.000000009582 -900.171653304341 -0.000000011104 -900.171653304674 -0.000000000333 -900.171653304679 -0.000000000005 -900.171653304718 -0.000000000040 -900.171653305 9 8.956520081527e+02 -5.232415441579e+03 1.868095834023e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200162 IEndB= 200162 NGot= 402653184 MDV= 402529443 LenX= 402529443 LenY= 402469466 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. (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 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 -18.762198 -18.738613 -14.033510 -10.010423 -9.991086 -9.963837 -9.941113 -9.939199 -9.931847 -9.929595 -9.926922 -9.926206 -9.923583 -9.919316 -9.918703 -9.917160 -9.916992 -9.910319 -9.903433 -9.886409 -9.885649 -0.952300 -0.950785 -0.854101 -0.820936 -0.785417 -0.742533 -0.732699 -0.704898 -0.687633 -0.666600 -0.635471 -0.623279 -0.612878 -0.598917 -0.568048 -0.546853 -0.528296 -0.516403 -0.512311 -0.469744 -0.467042 -0.445445 -0.436990 -0.424911 -0.411227 -0.407134 -0.399507 -0.396169 -0.391044 -0.389393 -0.387184 -0.372667 -0.366896 -0.361949 -0.354345 -0.342636 -0.338525 -0.335598 -0.329996 -0.328959 -0.326509 -0.323475 -0.317831 -0.308489 -0.302368 -0.300852 -0.271229 -0.247074 -0.236814 -0.225251 -0.214043 -0.209833 -0.205177 -0.122164 -0.085129 -0.049633 -0.023344 -0.014567 0.013853 0.050672 0.081317 0.089207 0.098399 0.103380 0.106297 0.108914 0.115550 0.117427 0.120577 0.122278 0.125442 0.129111 0.137303 0.139902 0.153491 0.156166 0.163391 0.171680 0.178086 0.180409 0.182190 0.185867 0.188674 0.195812 0.203576 0.209289 0.215351 0.233312 0.235267 0.242400 0.245275 0.258125 0.258616 0.262019 0.268001 0.269302 0.275477 0.279303 0.282118 0.285602 0.292651 0.300514 0.303269 0.307664 0.315925 0.326275 0.334440 0.338291 0.343369 0.350793 0.355630 0.362982 0.363926 0.365734 0.369724 0.371013 0.373706 0.375021 0.380248 0.383355 0.391265 0.404949 0.410017 0.412236 0.423234 0.426920 0.430172 0.441190 0.445167 0.449262 0.464823 0.473839 0.482421 0.484978 0.495267 0.517774 0.528042 0.535133 0.541083 0.550366 0.552329 0.558412 0.578455 0.594259 0.599465 0.612924 0.625730 0.630217 0.648446 0.659660 0.677067 0.715887 0.719366 0.761753 0.772261 0.786303 0.794798 0.811143 0.823853 0.830218 0.845355 0.852971 0.875594 0.894672 0.908383 0.935998 0.938778 0.951169 0.956166 0.963680 0.972827 0.982715 0.991409 1.017873 1.022663 1.036422 1.061147 1.065868 1.097231 1.105449 1.130721 1.132985 1.137484 1.144106 1.154857 1.171247 1.177845 1.197068 1.209715 1.215759 1.222658 1.235306 1.248690 1.263825 1.267384 1.284681 1.385050 1.448930 1.468620 1.479767 1.700311 1.762672 22.251901 22.444514 22.501888 22.514011 22.542605 22.578622 22.600031 22.607844 22.615693 22.625282 22.630843 22.638862 22.680816 22.703973 22.708307 22.734663 22.792075 22.796546 31.502232 41.549668 41.586495 29.116890 29.117040 22.045150 15.956091 15.954090 15.962590 15.952558 15.953088 15.954493 15.952678 15.953888 15.955558 15.951112 15.953958 15.955666 15.955941 15.951259 15.953741 15.955895 15.956130 15.956071 2.643063 2.443553 2.050349 1.525359 1.500246 1.518070 1.538148 1.663654 1.648086 1.680798 1.339098 1.338536 1.592201 1.660108 1.574676 1.526195 1.549130 1.422679 1.509618 1.432386 1.317372 1.299988 1.368571 1.357631 1.229012 1.276684 1.427523 1.416835 1.233892 1.095574 1.223045 1.468816 1.718541 1.874455 1.152375 1.264969 1.416666 1.494715 1.442263 1.177278 1.230142 1.296884 1.581511 1.379684 1.288863 1.420665 1.137129 1.419832 1.249119 1.987718 1.357330 2.275264 2.325819 1.716714 1.569903 1.550480 1.715151 1.663453 1.855140 1.269471 1.205818 1.382244 1.757117 1.091493 1.287927 1.623754 1.226193 1.293746 1.222225 1.300284 1.651650 1.249491 1.231844 1.214849 0.917558 1.093858 0.976042 1.378218 1.108032 1.145740 1.579095 1.620371 1.709021 1.304177 1.246251 1.583271 1.275337 1.473906 1.505421 1.288604 1.489906 1.521512 1.648055 1.757722 1.428368 1.460982 1.733638 1.386528 1.495639 1.477022 1.762080 1.955161 1.533985 1.588095 1.426492 1.408329 1.572659 1.979232 1.938248 1.906662 1.492916 2.081032 1.663917 1.806764 1.762664 1.899690 1.466188 1.214939 1.934466 1.669002 2.413532 2.262227 2.482513 2.076772 1.904249 2.478419 1.674918 1.970132 1.873059 2.034759 1.810289 2.280990 1.998892 1.975079 2.191204 2.166566 1.633701 2.074818 2.071575 2.031890 2.093018 2.027603 2.485710 2.333000 2.321017 2.610917 2.703105 3.264637 2.153566 2.721206 2.531941 2.635023 2.349837 2.380619 2.501736 2.614466 2.515791 2.447752 2.746194 2.721029 2.575115 2.364794 2.832499 2.782449 2.802217 2.926548 2.893911 2.945348 2.934266 2.820100 3.004988 2.887786 2.895522 2.779072 2.765744 2.770494 2.668832 2.652379 2.700185 3.027872 2.660656 2.673827 2.634978 2.984975 2.566648 2.840995 2.699584 2.993123 2.942645 2.939144 2.844718 2.767033 2.963028 2.661466 2.832446 2.819609 2.920899 2.901216 3.599955 3.270586 5.174086 5.207858 57.414165 57.407102 57.416476 57.411110 57.412892 57.404114 57.406325 57.402950 57.405536 57.388178 57.400250 57.381072 57.401165 57.392312 57.398475 57.397121 57.386519 57.383044 80.073054 105.842416 105.842981 8.956520081527D+02 PT5485.600S 2018-03-15T03:17:18.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 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 H H H H H H H H H H H H H H H H H -0.237425 -0.111562 -0.431004 0.348297 0.101042 0.249893 0.215071 0.220230 0.194090 -0.772921 -0.719602 -0.719713 0.116074 -0.313771 -0.391604 -0.444105 -0.341011 -0.227647 -0.442774 -0.261856 -0.230816 0.318499 0.225700 0.233044 0.224160 0.262323 0.217016 0.215764 0.213416 0.214725 0.272114 0.254388 0.280798 0.276599 0.240212 0.278939 0.236166 0.237251 0.00000 -9.96384 -9.94111 -9.93920 -9.93185 -9.92960 -9.92692 -9.92621 -9.92358 -9.91932 -9.91870 -9.91716 -9.91699 -9.91032 -9.90343 -9.88641 -9.88565 -0.95230 -0.95079 -0.85410 -0.82094 -0.78542 -0.74253 -0.73270 -0.70490 -0.68763 -0.66660 -0.63547 -0.62328 -0.61288 -0.59892 -0.56805 -0.54685 -0.52830 -0.51640 -0.51231 -0.46974 -0.46704 -0.44545 -0.43699 -0.42491 -0.41123 -0.40713 -0.39951 -0.39617 -0.39104 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13249 0.85919 0.96666 0.88377 1.28585 1.04624 1.05056 0.44950 0.32060 0.29876 1.13255 0.85912 0.97975 0.86136 1.09959 1.29312 0.96583 0.24131 0.38092 0.34342 1.15922 0.83106 0.82383 0.75101 0.97785 1.09248 1.02362 0.14308 0.38989 0.23582 1.17448 0.81408 0.74021 0.44714 0.75319 0.86884 0.89337 0.01518 -0.00387 -0.01543 1.17436 0.81363 0.75092 0.51846 0.92604 0.89946 0.76544 -0.11731 -0.06863 0.18333 1.17436 0.81370 0.75240 0.47387 0.91204 0.90354 0.78314 -0.17957 -0.07963 0.18659 1.17433 0.81378 0.74701 0.50278 0.90764 0.90444 0.79406 -0.14669 -0.10934 0.21940 1.17433 0.81372 0.75010 0.47590 0.90085 0.92290 0.79228 -0.17185 -0.07200 0.21042 1.17432 0.81372 0.74870 0.47981 0.91780 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AuxInfo=1/0/N:10,11,12,20,21,18,17,19,16,15,6,9,8,7,5,14,13,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:38O1O1NCC3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s5;s6;s4;s4;s4;s1s3s7;s2s8s9;s7;s8;s6;s15s16;s9;s17;s19s20;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000272051 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.19809999999984 0 1 AuxInfo=1/0/N:10,11,12,20,21,18,17,19,16,15,6,9,8,7,5,14,13,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:38O1O1NCC3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s5;s6;s4;s4;s4;s1s3s7;s2s8s9;s7;s8;s6;s15s16;s9;s17;s19s20;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32437.inp" -scrdir="/scratch/" chk=000272051-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 000272051 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 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| 0.000154 0.000049 0.034671 0.012305 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.013066e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1568.4959358528 244 572 244 74 74 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 0 262.19809999999984 AuxInfo=1/0/N:10,11,12,20,21,18,17,19,16,15,6,9,8,7,5,14,13,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:38O1O1NCC3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s5;s6;s4;s4;s4;s1s3s7;s2s8s9;s7;s8;s6;s15s16;s9;s17;s19s20;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.611578 0.000000 2.336874 7.172644 0.000000 2.956294 8.594845 1.499962 0.000000 3.101768 3.616084 3.661464 5.044450 0.000000 3.331432 3.613132 4.459788 5.631489 1.500439 0.000000 2.451284 4.880003 2.434434 3.878619 1.418240 2.683481 0.000000 4.486551 2.477413 4.802994 6.263040 1.431286 2.366923 2.450700 0.000000 4.744633 2.481652 5.768966 7.004655 2.375719 1.431051 3.775332 2.382874 0.000000 4.427713 9.433123 2.439304 1.547659 6.042176 6.781537 4.814592 7.094320 8.074198 0.000000 3.139778 8.836954 2.498008 1.551754 5.387477 5.573242 4.529750 6.716872 6.942348 2.541206 0.000000 3.119335 9.295187 2.493482 1.550563 5.687508 6.290102 4.470829 6.913283 7.696191 2.540234 2.550807 0.000000 1.274352 6.198043 1.383565 2.565482 2.584472 3.295762 1.514908 3.872237 4.650206 3.784530 3.146704 3.116878 0.000000 5.360913 1.262924 5.998930 7.393404 2.398126 2.389140 3.730438 1.504492 1.495916 8.301888 7.607211 8.084511 4.978271 0.000000 3.603314 5.207069 2.918974 4.357768 2.440994 3.908877 1.429990 2.775475 4.745055 4.947739 5.354309 4.855836 2.531161 4.267481 0.000000 5.218731 3.112546 5.084055 6.581250 2.490384 3.715518 2.878283 1.400346 3.751436 7.197150 7.301395 7.179900 4.391415 2.603605 2.444789 0.000000 3.021003 4.877754 4.558154 5.421856 2.663054 1.408563 3.432672 3.754832 2.449607 6.712985 5.027561 6.021441 3.426893 3.716288 4.825290 5.064270 0.000000 4.845069 4.510639 4.285617 5.737839 2.850904 4.320025 2.488793 2.415842 4.753231 6.211260 6.697341 6.252100 3.849678 3.854924 1.410584 1.416520 5.498792 0.000000 5.664365 3.144883 6.891006 8.004837 3.720566 2.482263 5.080599 3.759131 1.403135 9.128190 7.721545 8.697085 5.768280 2.609366 6.128654 5.093669 2.868735 6.149993 0.000000 4.310790 5.231360 5.907705 6.657702 3.894553 2.433180 4.822481 4.737332 2.787978 7.945753 6.046516 7.253625 4.826576 4.269294 6.188019 6.120297 1.421089 6.741077 2.452345 0.000000 5.477067 4.540825 6.941373 7.844013 4.313111 2.838933 5.503996 4.751676 2.420981 9.061625 7.318971 8.494103 5.832611 3.856949 6.743753 6.144239 2.476973 7.024425 1.417320 1.415486 0.000000 3.223473 7.025263 1.022897 2.162972 3.751201 4.734411 2.525128 4.668082 5.909009 2.466598 3.191194 3.267411 2.065105 5.934891 2.623268 4.745038 5.060142 3.857036 7.101767 6.407419 7.308805 0.000000 4.814619 9.182575 2.701502 2.205935 5.986151 6.686980 4.884138 6.959766 7.892115 1.106887 2.790958 3.515008 4.038891 8.097533 5.033386 7.076098 6.674704 6.187353 8.915743 7.853249 8.888478 2.437700 0.000000 5.133199 10.474083 3.410159 2.184120 7.040690 7.683064 5.832079 8.146464 9.009229 1.103371 2.784038 2.791280 4.682740 9.322219 6.014957 8.286758 7.473337 7.296255 10.000418 8.638938 9.824023 3.557358 1.784638 0.000000 4.806914 9.506009 2.704852 2.204503 6.186868 7.127458 4.854156 7.103875 8.377749 1.106391 3.515024 2.781947 4.027686 8.426402 4.674305 6.999285 7.235231 5.861623 9.534282 8.546678 9.601626 2.519082 1.799876 1.785739 0.000000 2.484386 8.426343 2.763353 2.192513 5.001966 4.975232 4.319618 6.404039 6.363258 3.502357 1.101970 2.794431 2.898172 7.173369 5.355951 7.145787 4.245604 6.684696 7.047307 5.199948 6.534891 3.629536 3.798410 3.799597 4.364889 0.000000 3.649376 8.565719 2.752379 2.201363 5.319059 5.444883 4.601726 6.573224 6.718693 2.777457 1.105264 3.517416 3.440665 7.378763 5.439320 7.186301 4.955589 6.682751 7.454569 5.901003 7.083483 3.174244 2.569043 3.120523 3.802341 1.794480 0.000000 4.051228 9.934371 3.456115 2.190406 6.479618 6.624282 5.596148 7.816471 7.995673 2.797807 1.105185 2.793563 4.175213 8.701427 6.359604 8.380712 5.979563 7.722064 8.715848 6.902608 8.218171 4.107109 3.153407 2.585401 3.812601 1.793233 1.792506 0.000000 3.631798 9.373066 2.751819 2.199286 5.842613 6.662540 4.514218 6.926173 8.016148 2.767985 3.516912 1.105193 3.405457 8.215537 4.579002 6.985438 6.597981 5.908436 9.124215 7.906778 9.068631 3.308826 3.791869 3.119808 2.550052 3.814141 4.370769 3.802835 0.000000 4.027888 10.344921 3.451514 2.187408 6.729995 7.237850 5.545803 7.985153 8.659213 2.801034 2.784597 1.105086 4.148575 9.122112 5.942324 8.273613 6.836636 7.336440 9.592546 7.982618 9.282118 4.168388 3.818429 2.597927 3.149314 3.132711 3.799637 2.570842 1.792534 0.000000 2.455155 8.904829 2.754609 2.193642 5.321112 5.773291 4.248417 6.604161 7.184454 3.502561 2.803920 1.101803 2.859187 7.677591 4.839233 7.009477 5.399472 6.220565 8.115496 6.582795 7.844927 3.692067 4.366670 3.809052 3.787967 2.595776 3.818520 3.156811 1.793916 1.793697 0.000000 3.798476 6.295229 2.670137 3.922641 3.430607 4.836188 2.179479 3.871362 5.783010 4.326765 5.159564 4.280172 2.703995 5.362663 1.096287 3.432300 5.587746 2.165298 7.148933 6.991403 7.670868 2.318352 4.552001 5.360556 3.867291 5.312631 5.358703 6.063220 3.816316 5.329478 4.438498 0.000000 6.294972 2.909103 6.149742 7.647093 3.472750 4.525716 3.972657 2.165639 4.256128 8.194501 8.372479 8.248258 5.486114 2.869695 3.450064 1.094805 5.919667 2.201513 5.478084 6.847223 6.675214 5.750253 8.028921 9.291566 7.949634 8.225801 8.215863 9.453485 8.009560 9.342528 8.086875 4.353222 0.000000 2.165617 5.783379 3.887593 4.551703 2.982798 2.177304 3.292662 4.297521 3.446251 5.929107 4.092990 5.065191 2.818631 4.564900 4.719295 5.471756 1.091981 5.636963 3.959781 2.191054 3.464750 4.553471 6.000199 6.611813 6.504558 3.231062 4.171129 5.001550 5.725850 5.823075 4.413198 5.299948 6.431874 0.000000 5.738251 5.257900 4.945021 6.317451 3.945284 5.412877 3.472041 3.416379 5.789023 6.596455 7.421006 6.759235 4.704362 4.775093 2.173264 2.186095 6.589041 1.094809 7.174705 7.835430 8.096259 4.406578 6.590737 7.663826 6.080823 7.507467 7.426862 8.396261 6.261029 7.814129 6.832059 2.485295 2.551605 6.692563 0.000000 6.715183 2.960864 7.866700 9.030561 4.540880 3.468669 5.944408 4.277864 2.169562 10.106475 8.778229 9.740147 6.760211 2.887759 6.863160 5.490217 3.963529 6.690911 1.095070 3.455681 2.199582 8.005788 9.852149 11.004491 10.477037 8.129133 8.471109 9.780763 10.126568 10.654643 9.169805 7.922356 5.669265 5.054397 7.651515 0.000000 4.619668 6.320540 6.316822 6.844424 4.816765 3.422974 5.577459 5.771675 3.883812 8.170250 6.031028 7.373964 5.317757 5.363801 6.986829 7.137272 2.174542 7.663913 3.441258 1.095906 2.173931 6.917349 8.116460 8.746753 8.865400 5.109650 5.930362 6.756246 8.135870 7.979475 6.663899 7.699771 7.904129 2.511083 8.756343 4.360037 0.000000 6.440690 5.291767 7.955800 8.784282 5.406828 3.934071 6.594801 5.788987 3.419604 10.008773 8.145640 9.424877 6.868446 4.777524 7.838801 7.169639 3.462919 8.096796 2.183887 2.179112 1.095294 8.342870 9.817229 10.726198 10.597532 7.330590 7.887628 8.984393 10.048483 10.161050 8.748766 8.764252 7.635988 4.361266 9.161594 2.543113 2.498744 0.000000 C18H17NO2 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 0 262.19809999999984 AuxInfo=1/0/N:10,11,12,20,21,18,17,19,16,15,6,9,8,7,5,14,13,4,3,2,1/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1/rA:38O1O1NCC3C3C3C3C3CCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s5;s6;s4;s4;s4;s1s3s7;s2s8s9;s7;s8;s6;s15s16;s9;s17;s19s20;s3;s10;s10;s10;s11;s11;s11;s12;s12;s12;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5161461 0.2025904 0.1542326 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= 12880 NPrTT= 66195 LenC2= 11324 LenP2D= 36315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.19D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 236 236 236 236 236 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -899.771865379388 -899.878712360606 -0.106846981218 -899.923642797331 -0.044930436725 -899.489780643921 0.433862153410 -900.146647986810 -0.656867342889 -900.161825919523 -0.015177932713 -900.170755289975 -0.008929370452 -900.171581576341 -0.000826286365 -900.171615328717 -0.000033752377 -900.171626831895 -0.000011503178 -900.171586483736 0.000040348159 -900.171597248387 -0.000010764651 -900.171593547174 0.000003701213 -900.171597786877 -0.000004239703 -900.171597951538 -0.000000164660 -900.171597955345 -0.000000003807 -900.171597955537 -0.000000000192 -900.171597955574 -0.000000000038 -900.171597955552 0.000000000022 -900.171597956 19 8.956523852320e+02 -5.232416106686e+03 1.868096187646e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200566 IEndB= 200566 NGot= 402653184 MDV= 402529039 LenX= 402529039 LenY= 402469062 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= 402652556 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= 780000000 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= 1.26D-14 1.00D-09 XBig12= 7.46D+02 1.55D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 2.61D+02 2.35D+00. 114 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 9.08D-01 9.83D-02. 114 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 4.99D-04 1.89D-03. 79 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 8.49D-08 2.03D-05. 13 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 1.41D-11 5.76D-07. 2 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 4.40D-15 7.75D-09. InvSVY: IOpt=1 It= 1 EMax= 7.00D-15 Solved reduced A of dimension 550 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.701 15.485 261.993 -9.876 3.487 109.870 523.312 16.210 566.189 -33.256 29.940 188.961 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4829S 2018-03-15T03:37:43.000+01:00 -18.76219 -18.73861 -14.03354 -10.01042 -9.99108 -9.96383 -9.94110 -9.93918 -9.93183 -9.92960 -9.92691 -9.92620 -9.92357 -9.91932 -9.91870 -9.91716 -9.91698 -9.91032 -9.90343 -9.88640 -9.88564 -0.95230 -0.95079 -0.85411 -0.82093 -0.78542 -0.74253 -0.73270 -0.70489 -0.68763 -0.66660 -0.63547 -0.62327 -0.61287 -0.59891 -0.56805 -0.54685 -0.52830 -0.51640 -0.51231 -0.46974 -0.46704 -0.44544 -0.43699 -0.42491 -0.41123 -0.40713 -0.39950 -0.39617 -0.39104 -0.38939 -0.38718 -0.37267 -0.36689 -0.36195 -0.35434 -0.34263 -0.33852 -0.33559 -0.32999 -0.32895 -0.32651 -0.32347 -0.31783 -0.30849 -0.30237 -0.30085 -0.27123 -0.24707 -0.23681 -0.22526 -0.21404 -0.20983 -0.20517 -0.12216 -0.08512 -0.04963 -0.02334 -0.01457 0.01386 0.05068 0.08134 0.08923 0.09841 0.10339 0.10631 0.10892 0.11556 0.11743 0.12058 0.12228 0.12544 0.12912 0.13732 0.13991 0.15351 0.15618 0.16340 0.17169 0.17811 0.18042 0.18221 0.18587 0.18867 0.19582 0.20358 0.20929 0.21538 0.23332 0.23528 0.24239 0.24532 0.25816 0.25868 0.26205 0.26802 0.26932 0.27548 0.27940 0.28213 0.28565 0.29268 0.30052 0.30331 0.30766 0.31594 0.32628 0.33443 0.33829 0.34337 0.35082 0.35560 0.36298 0.36394 0.36574 0.36975 0.37104 0.37373 0.37501 0.38027 0.38335 0.39130 0.40496 0.41003 0.41226 0.42323 0.42691 0.43026 0.44121 0.44517 0.44928 0.46484 0.47384 0.48243 0.48498 0.49530 0.51779 0.52806 0.53512 0.54108 0.55037 0.55229 0.55844 0.57845 0.59429 0.59946 0.61295 0.62575 0.63022 0.64844 0.65965 0.67708 0.71590 0.71940 0.76178 0.77228 0.78631 0.79480 0.81116 0.82385 0.83024 0.84537 0.85297 0.87561 0.89470 0.90838 0.93602 0.93878 0.95119 0.95619 0.96371 0.97285 0.98279 0.99144 1.01790 1.02269 1.03645 1.06116 1.06587 1.09724 1.10549 1.13073 1.13299 1.13749 1.14412 1.15486 1.17125 1.17784 1.19716 1.20966 1.21574 1.22268 1.23532 1.24871 1.26384 1.26742 1.28467 1.38508 1.44895 1.46865 1.47975 1.70027 1.76269 22.25191 22.44452 22.50190 22.51402 22.54261 22.57862 22.60004 22.60786 22.61570 22.62529 22.63085 22.63887 22.68082 22.70399 22.70831 22.73467 22.79208 22.79656 31.50221 41.54967 41.58650 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 H H H H H H H H H H H H H H H H H -0.293706 -0.156932 -0.427948 0.313021 0.154581 0.259255 0.192624 0.203353 0.196988 -0.750741 -0.688675 -0.694052 0.150315 -0.324659 -0.392890 -0.430187 -0.356023 -0.239108 -0.429114 -0.244937 -0.228235 0.322680 0.217741 0.231254 0.219684 0.262669 0.208604 0.208467 0.207355 0.208433 0.270952 0.250570 0.285058 0.307833 0.239207 0.279792 0.231630 0.235140 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 O O N C C C C C C C C C C C C C C C C C C -0.293706 -0.156932 -0.105267 0.313021 0.154581 0.259255 0.192624 0.203353 0.196988 -0.082062 -0.008935 -0.007311 0.150315 -0.324659 -0.142321 -0.145129 -0.048190 0.000098 -0.149322 -0.013308 0.006905 0.00000 1.94511367e+00 1.40583470e-01 7.85696444e-01 2.74700966e+02 1.54852331e+01 2.61993120e+02 -9.87581332e+00 3.48685502e+00 1.09870154e+02 -9.3942 -6.3287 -0.0007 -0.0006 -0.0002 5.2828 24.9738 36.3804 52.4712 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 24.7946 36.2556 52.4561 100.9638 112.8359 118.6719 149.6263 164.5793 189.9407 198.6293 222.5499 240.3295 248.0929 253.6726 276.2221 280.4236 311.6897 336.5793 360.3982 405.7004 408.9466 433.4999 441.7653 443.9957 465.1000 508.9716 543.7400 546.3314 563.4574 577.2029 627.7143 660.7267 680.4210 709.5679 737.5812 756.5976 765.6165 780.0259 790.9765 803.8957 859.1317 865.5434 906.1497 912.9622 913.3739 923.3365 948.2867 950.9549 959.4786 977.5681 992.4085 994.9930 1001.8013 1029.2257 1030.8815 1038.0757 1075.8145 1086.2415 1142.1587 1169.9619 1171.9792 1192.2239 1209.7075 1222.6182 1230.1600 1235.6892 1247.6488 1286.4816 1297.0834 1366.2915 1370.6770 1374.9014 1393.0796 1398.4021 1427.7218 1447.7332 1449.5667 1452.8536 1457.5444 1465.2134 1472.4743 1473.3108 1483.3446 1486.9585 1500.6940 1571.9395 1591.8131 1595.8817 1604.3160 1614.2099 1633.8642 2973.2503 2983.3812 2988.2129 3064.7249 3077.3921 3081.7211 3092.7664 3104.2358 3108.7365 3129.7647 3132.6376 3147.2919 3148.1540 3163.7062 3166.2686 3181.8727 3526.1358 3.8768 4.2695 4.3024 4.7435 4.0433 3.8360 6.7272 5.6662 1.1012 3.0875 4.2084 4.6646 1.0816 1.0817 8.4267 5.0494 3.1285 2.4503 4.4403 3.1849 3.8215 3.8931 2.7702 3.7188 3.8656 5.8149 4.2199 1.3182 3.4112 4.7377 7.1457 6.9110 5.3304 5.7220 4.7231 1.4094 6.0238 4.1693 1.5471 3.6176 2.9267 6.5060 2.8113 1.5074 1.6944 1.6556 1.5704 1.2071 3.9462 1.4555 3.2136 1.8089 1.3710 2.0920 1.3977 1.4614 1.9203 1.9943 2.7427 1.5178 1.2890 1.8269 2.2677 2.2451 2.8390 3.0315 2.2957 3.6397 1.5288 8.1423 1.2112 1.2148 2.4400 1.2267 2.8133 2.1169 1.0482 1.9758 2.7386 1.0532 1.1122 2.5471 1.0833 1.3174 1.0651 6.9021 7.5678 6.6923 7.7861 7.3899 10.7872 1.0366 1.0356 1.0365 1.1002 1.1002 1.0995 1.0979 1.1001 1.0996 1.0871 1.0862 1.0915 1.0910 1.0983 1.0993 1.0960 1.0774 0.0014 0.0033 0.0070 0.0285 0.0303 0.0318 0.0887 0.0904 0.0234 0.0718 0.1228 0.1587 0.0392 0.0410 0.3788 0.2339 0.1791 0.1635 0.3398 0.3089 0.3765 0.4311 0.3185 0.4319 0.4927 0.8875 0.7351 0.2318 0.6381 0.9300 1.6589 1.7776 1.4540 1.6974 1.5139 0.4753 2.0804 1.4946 0.5703 1.3774 1.2727 2.8717 1.3601 0.7403 0.8328 0.8316 0.8320 0.6431 2.1404 0.8195 1.8648 1.0551 0.8107 1.3057 0.8752 0.9279 1.3095 1.3864 2.1081 1.2241 1.0432 1.5300 1.9552 1.9773 2.5313 2.7272 2.1054 3.5491 1.5155 8.9554 1.3407 1.3530 2.7899 1.4134 3.3788 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