Gaussian 09 GINC-KIMIK2069 CBGUSER 000063185 EM64L-G09RevD.01 2-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 385.7212999999997 0 1 AuxInfo=1/0/N:14,29,27,28,22,15,23,16,25,26,20,12,21,13,11,24,18,8,19,9,17,10,1,4,7,6,5,3,2/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2,26.2,27.2,29.1/rA:45ClO1NN2N2N2N2C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;;s6;;s4s8;s2s3s8;s3s4;s8;s9;s11;s12;s13s15;s5s6;s17;s1s18;s18;s19;s20;s21s22;s7;s24;s24;s25;s26;s27s28;s12;s13;s14;s14;s14;s15;s16;s20;s21;s22;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12463.inp" -scrdir="/scratch/" chk=000063185.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000063185 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 35 16 14 14 14 14 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 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 3 4 4 5 6 6 7 8 8 8 9 11 12 12 13 13 14 14 14 15 15 16 17 18 18 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 27 28 28 29 19 10 5 10 11 9 11 17 7 17 24 9 10 12 13 14 15 30 16 31 32 33 34 16 35 36 18 19 20 21 22 37 23 38 23 39 40 25 26 27 41 28 42 29 43 29 44 45 1.7272 1.2266 1.3584 1.3926 1.3843 1.4062 1.2966 1.3009 1.2519 1.3791 1.4049 1.4017 1.4799 1.3984 1.3993 1.5077 1.394 1.0862 1.3962 1.0874 1.0934 1.0943 1.0935 1.3939 1.0862 1.0862 1.4933 1.3766 1.3786 1.395 1.3949 1.086 1.3948 1.0871 1.3948 1.0861 1.0861 1.3917 1.3918 1.3949 1.0851 1.395 1.0868 1.3947 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A71 A72 A73 A74 A75 A76 5 5 10 9 3 7 6 9 9 10 4 4 8 2 2 3 3 3 4 8 8 15 9 9 16 11 11 11 32 32 33 12 12 16 13 13 15 5 5 6 17 17 19 1 1 18 18 18 22 19 19 23 20 20 23 21 21 22 7 7 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 3 3 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 10 11 11 11 17 17 24 10 12 12 8 13 13 3 8 8 4 14 14 15 30 30 16 31 31 32 33 34 33 34 34 16 35 35 15 36 36 6 18 18 19 20 20 18 21 21 22 37 37 23 38 38 23 39 39 22 40 40 25 26 26 27 41 41 28 42 42 29 43 43 29 44 44 28 45 45 118.2186 118.2302 123.5512 118.0011 115.8158 110.0596 109.6524 118.6224 120.9466 120.4311 122.4584 118.8473 118.6943 125.4366 120.5321 114.0312 123.3356 117.7073 118.957 119.5928 121.3759 119.0312 120.5806 120.225 119.1944 109.6904 110.0993 110.9055 108.3533 109.272 108.4685 120.0579 119.9794 119.9626 120.1278 119.9132 119.959 122.9545 119.9667 117.0598 120.698 116.7649 122.537 122.7235 118.5291 118.7474 118.7105 121.6771 119.6124 120.0038 120.9206 119.0756 120.0009 120.0 119.9991 120.0005 120.0103 119.9893 119.7581 119.7817 120.4602 119.7754 120.914 119.3106 119.757 120.7019 119.5411 119.9984 119.9867 120.0149 120.0056 119.9967 119.9978 120.0034 120.0027 119.9939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 10 11 5 5 11 11 5 5 10 10 11 11 9 9 3 3 17 7 7 6 6 10 10 12 12 9 9 12 12 9 9 10 10 4 4 8 8 3 3 3 4 4 4 8 8 30 30 9 9 31 31 12 12 35 35 5 5 6 6 17 17 20 20 17 17 19 19 1 1 18 18 18 18 37 37 19 19 38 38 20 20 39 39 7 7 26 26 7 7 25 25 24 24 41 41 24 24 42 42 25 25 43 43 26 26 44 44 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 5 5 10 10 10 10 11 11 11 11 9 9 11 11 17 17 7 17 17 24 24 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 17 17 2 8 2 8 4 14 4 14 8 13 3 14 6 18 24 5 18 25 26 4 13 4 13 2 3 2 3 15 30 15 30 16 31 16 31 32 33 34 32 33 34 16 35 16 35 15 36 15 36 13 36 13 36 19 20 19 20 1 21 1 21 22 37 22 37 23 38 23 38 23 39 23 39 22 40 22 40 21 40 21 40 27 41 27 41 28 42 28 42 29 43 29 43 29 44 29 44 28 45 28 45 27 45 27 45 -90.0067 89.9944 -0.1388 179.9225 179.8599 -0.0788 -179.9442 0.0046 0.057 -179.9941 0.0131 179.9825 -0.0189 -179.9671 0.0554 -178.3118 179.6792 91.5885 -89.9999 89.9969 -89.9773 -0.0405 179.99 179.9535 -0.016 -179.8725 0.0695 0.1335 -179.9245 -0.0031 -179.9412 179.9908 0.0526 -179.9597 0.0256 0.0108 179.9962 -72.2028 168.6489 48.5909 107.7484 -11.4 -131.4579 0.0275 -179.9746 179.9671 -0.035 0.0133 179.9873 -179.9722 0.0018 -0.0327 179.9934 179.9694 -0.0046 -89.92 90.0007 91.6186 -88.4608 -0.1018 179.9149 179.9822 -0.0011 -179.9211 0.0564 -0.002 179.9755 -179.9754 0.0128 0.0086 179.9968 -0.0025 -180.0 -179.9804 0.0221 -0.0131 179.9931 179.9985 0.0048 0.01 -179.9963 -179.9925 0.0012 -179.9661 0.1129 0.0079 -179.9131 179.9621 -0.075 -0.0118 179.951 -0.0008 -179.9913 179.9215 -0.069 0.0087 179.9906 -179.9546 0.0273 -0.0023 -179.9966 179.9882 -0.0061 -0.0017 179.9926 -179.9836 0.0107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 270 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 45 45 45 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= 22155 NPrTT= 114182 LenC2= 18718 LenP2D= 57406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 6.53D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00227 0.00536 0.01109 0.01440 0.01554 0.01748 0.01809 0.01852 0.01940 0.01996 0.02084 0.02107 0.02118 0.02127 0.02137 0.02148 0.02154 0.02156 0.02157 0.02158 0.02158 0.02158 0.02160 0.02161 0.02166 0.02169 0.02181 0.02186 0.02193 0.02205 0.02217 0.02274 0.02304 0.02348 0.02426 0.02763 0.03526 0.04278 0.07212 0.07245 0.08149 0.15103 0.15623 0.15704 0.15975 0.15993 0.15996 0.15998 0.16000 0.16000 0.16000 0.16001 0.16003 0.16005 0.16009 0.16057 0.16117 0.16363 0.20799 0.21928 0.21976 0.22006 0.22026 0.22569 0.22665 0.23051 0.23572 0.24054 0.24439 0.24568 0.24724 0.24889 0.24970 0.25031 0.25245 0.25895 0.27067 0.27727 0.28780 0.30938 0.31824 0.33899 0.34320 0.34364 0.34442 0.34895 0.35117 0.35155 0.35196 0.35227 0.35253 0.35259 0.35261 0.35269 0.35271 0.35272 0.35281 0.35358 0.35715 0.38032 0.39854 0.40208 0.41974 0.42324 0.42458 0.42844 0.43220 0.43736 0.44991 0.45220 0.45813 0.46109 0.46285 0.46333 0.46428 0.46504 0.46586 0.46686 0.47173 0.47567 0.47946 0.49035 0.50822 0.55355 0.56113 0.65928 0.71785 0.84508 0.90597 RFO step: Lambda=-1.88746347D-07. 1 2 3 0.00155423 0.00000103 0.00000000 0.00000047 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 A71 A72 A73 A74 A75 A76 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 3.45437 2.37606 2.65576 2.76244 2.67985 2.65990 2.49997 2.56402 2.45770 2.62870 2.70798 2.70547 2.78007 2.68269 2.68769 2.84309 2.65501 2.06906 2.65512 2.06758 2.08827 2.07735 2.08656 2.69096 2.06937 2.07043 2.80763 2.68463 2.69564 2.66384 2.65544 2.06622 2.66547 2.06679 2.67364 2.06865 2.06909 2.68397 2.69128 2.66347 2.06951 2.65875 2.06804 2.67507 2.06910 2.68151 2.07023 2.07052 2.06803 2.05346 2.14059 2.07386 2.01766 2.16393 2.00792 2.09623 2.09959 2.08737 2.13585 2.06868 2.07857 2.10543 2.20304 1.97416 2.13983 2.04054 2.10267 2.09354 2.06384 2.12581 2.09725 2.05876 2.12718 1.94325 1.89004 1.93500 1.91139 1.86089 1.92343 2.09349 2.09642 2.09327 2.10392 2.08999 2.08927 2.15777 2.03552 2.04702 2.18374 2.06103 2.03818 2.13994 2.01278 2.12990 2.12708 2.04337 2.11272 2.09049 2.08501 2.10764 2.09264 2.09140 2.09914 2.08768 2.08754 2.10787 2.00357 2.17675 2.10270 2.09027 2.06761 2.12530 2.08158 2.07731 2.12420 2.09304 2.09371 2.09643 2.10088 2.09192 2.09038 2.09781 2.09348 2.09189 -1.02341 2.33155 0.07398 -3.03410 2.99094 -0.11715 3.02602 -0.13407 0.10730 -3.05280 -0.03597 3.11991 -0.02445 3.13629 -0.58583 2.87527 -2.84751 0.76548 -2.69756 3.08938 -0.07189 0.01588 -3.14008 -3.12799 -0.00076 -3.04864 0.05722 0.09521 -3.08212 -0.00129 3.14045 3.13805 -0.00340 3.13049 -0.00946 0.00270 -3.13724 -1.05926 3.12158 1.00945 2.06425 -0.03809 -2.15023 0.00140 3.14014 -3.14034 -0.00160 -0.00263 -3.14106 3.13725 -0.00118 0.00056 3.13899 -3.13819 0.00024 -3.06876 0.04892 0.37152 -2.79399 0.04159 -3.13781 -3.07637 0.02742 3.13475 -0.01207 -0.02875 3.10761 3.09823 -0.03256 -0.00814 -3.13893 0.01081 -3.13625 -3.12535 0.01078 -0.01110 -3.13819 3.11955 -0.00754 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-0.00009 -0.00003 -0.00008 -0.00002 0.00005 -0.00002 -0.00022 0.00004 -0.00006 -0.00001 0.00020 0.00019 -0.00022 -0.00040 0.00004 -0.00006 0.00003 0.00002 -0.00006 -0.00001 0.00002 0.00003 0.00001 0.00002 0.00003 0.00002 0.00003 0.00002 0.00001 0.00010 0.00006 -0.00002 -0.00005 0.00005 0.00003 0.00010 0.00000 -0.00002 0.00002 0.00002 0.00022 0.00009 -0.00003 0.00004 -0.00005 0.00003 0.00003 0.00001 0.00004 0.00002 0.00002 -0.00010 0.00007 0.00002 0.00003 -0.00027 -0.00006 0.00022 -0.00002 -0.00001 0.00003 -0.00003 0.00002 0.00001 0.00006 -0.00011 0.00008 -0.00002 -0.00004 0.00005 0.00000 -0.00004 0.00004 -0.00001 0.00000 0.00001 -0.00004 -0.00003 0.00004 0.00009 0.00002 -0.00008 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00026 0.00028 0.00003 0.00000 -0.00002 -0.00006 -0.00001 0.00006 -0.00003 0.00001 0.00002 -0.00006 0.00001 0.00004 0.00003 0.00004 -0.00008 0.00000 0.00008 -0.00008 0.00004 0.00010 -0.00014 0.00010 -0.00020 0.00009 0.00002 -0.00010 0.00008 -0.00005 0.00004 0.00001 0.00006 0.00004 -0.00010 0.00000 0.00006 -0.00006 -0.00081 -0.00071 0.00136 0.00052 0.00126 0.00043 -0.00051 -0.00079 -0.00040 -0.00067 0.00024 0.00017 0.00004 0.00033 -0.00044 -0.00063 -0.00008 0.00071 0.00081 -0.00035 -0.00044 -0.00017 -0.00010 -0.00012 -0.00005 -0.00105 -0.00016 -0.00110 -0.00020 0.00010 0.00005 0.00015 0.00010 0.00004 0.00006 -0.00002 -0.00001 0.00107 0.00101 0.00110 0.00080 0.00074 0.00083 -0.00007 -0.00002 -0.00003 0.00002 0.00005 0.00001 0.00003 -0.00001 0.00000 0.00004 -0.00005 -0.00001 -0.00109 -0.00059 -0.00123 -0.00073 0.00075 0.00058 0.00026 0.00009 -0.00054 -0.00064 -0.00008 -0.00018 -0.00009 -0.00016 0.00007 0.00000 -0.00009 -0.00022 0.00002 -0.00012 -0.00024 -0.00028 -0.00017 -0.00021 0.00025 0.00029 0.00039 0.00043 -0.00010 -0.00008 -0.00003 0.00000 0.00011 0.00017 0.00002 0.00008 0.00000 -0.00004 -0.00003 -0.00006 0.00001 0.00005 -0.00005 -0.00001 0.00003 0.00007 0.00007 0.00011 -0.00004 -0.00008 -0.00007 -0.00011 3.45435 2.37611 2.65574 2.76222 2.67989 2.65984 2.49996 2.56421 2.45790 2.62848 2.70758 2.70552 2.78001 2.68272 2.68771 2.84303 2.65499 2.06908 2.65514 2.06759 2.08828 2.07738 2.08658 2.69100 2.06939 2.07044 2.80773 2.68469 2.69562 2.66379 2.65549 2.06626 2.66556 2.06679 2.67362 2.06867 2.06911 2.68420 2.69137 2.66343 2.06955 2.65870 2.06807 2.67510 2.06911 2.68155 2.07025 2.07053 2.06793 2.05352 2.14060 2.07389 2.01738 2.16387 2.00813 2.09620 2.09958 2.08740 2.13582 2.06870 2.07858 2.10549 2.20293 1.97424 2.13981 2.04050 2.10272 2.09354 2.06380 2.12585 2.09724 2.05876 2.12719 1.94321 1.89001 1.93503 1.91148 1.86091 1.92335 2.09350 2.09640 2.09328 2.10392 2.08997 2.08928 2.15779 2.03526 2.04730 2.18377 2.06103 2.03817 2.13988 2.01277 2.12996 2.12705 2.04338 2.11274 2.09043 2.08502 2.10768 2.09267 2.09144 2.09906 2.08769 2.08763 2.10778 2.00360 2.17684 2.10257 2.09038 2.06741 2.12539 2.08160 2.07721 2.12428 2.09298 2.09375 2.09645 2.10095 2.09195 2.09028 2.09780 2.09354 2.09182 -1.02422 2.33083 0.07534 -3.03358 2.99220 -0.11672 3.02551 -0.13486 0.10690 -3.05347 -0.03573 3.12008 -0.02441 3.13662 -0.58626 2.87464 -2.84760 0.76619 -2.69674 3.08903 -0.07233 0.01571 -3.14018 -3.12811 -0.00081 -3.04969 0.05706 0.09411 -3.08232 -0.00119 3.14050 3.13819 -0.00330 3.13053 -0.00940 0.00268 -3.13725 -1.05818 3.12259 1.01055 2.06505 -0.03735 -2.14940 0.00132 3.14012 -3.14037 -0.00158 -0.00258 -3.14105 3.13729 -0.00119 0.00056 3.13903 -3.13824 0.00023 -3.06985 0.04833 0.37029 -2.79472 0.04234 -3.13723 -3.07611 0.02751 3.13421 -0.01271 -0.02883 3.10743 3.09814 -0.03272 -0.00806 -3.13893 0.01072 -3.13647 -3.12533 0.01066 -0.01134 -3.13847 3.11938 -0.00775 0.01002 3.13698 -3.12595 0.00102 3.13782 -0.00702 0.01507 -3.12977 -3.12963 -0.00189 -0.00885 3.11889 -0.01074 3.13485 3.13420 -0.00339 -0.00161 3.13546 -3.12897 0.00811 0.00037 -3.13518 3.13795 0.00240 0.00588 3.14143 -3.13120 0.00436 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000175 0.000021 0.009215 0.001554 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.636720e-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 R43 R44 R45 R46 R47 R48 1 2 3 3 3 4 4 5 6 6 7 8 8 8 9 11 12 12 13 13 14 14 14 15 15 16 17 18 18 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 27 28 28 29 19 10 5 10 11 9 11 17 7 17 24 9 10 12 13 14 15 30 16 31 32 33 34 16 35 36 18 19 20 21 22 37 23 38 23 39 40 25 26 27 41 28 42 29 43 29 44 45 1.828 1.2574 1.4054 1.4618 1.4181 1.4076 1.3229 1.3568 1.3006 1.391 1.433 1.4317 1.4711 1.4196 1.4223 1.5045 1.405 1.0949 1.405 1.0941 1.1051 1.0993 1.1042 1.424 1.0951 1.0956 1.4857 1.4206 1.4265 1.4096 1.4052 1.0934 1.4105 1.0937 1.4148 1.0947 1.0949 1.4203 1.4242 1.4094 1.0951 1.407 1.0944 1.4156 1.0949 1.419 1.0955 1.0957 -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 = 0.0001|-DE/DX = 0.0002|-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|-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 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 A71 A72 A73 A74 A75 A76 5 5 10 9 3 7 6 9 9 10 4 4 8 2 2 3 3 3 4 8 8 15 9 9 16 11 11 11 32 32 33 12 12 16 13 13 15 5 5 6 17 17 19 1 1 18 18 18 22 19 19 23 20 20 23 21 21 22 7 7 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 3 3 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 10 11 11 11 17 17 24 10 12 12 8 13 13 3 8 8 4 14 14 15 30 30 16 31 31 32 33 34 33 34 34 16 35 35 15 36 36 6 18 18 19 20 20 18 21 21 22 37 37 23 38 38 23 39 39 22 40 40 25 26 26 27 41 41 28 42 42 29 43 43 29 44 44 28 45 45 118.4893 117.6545 122.6467 118.8235 115.6031 123.9843 115.0452 120.1049 120.2978 119.5972 122.375 118.5268 119.0933 120.6322 126.225 113.1112 122.6032 116.9142 120.4741 119.951 118.2492 121.7999 120.1635 117.9582 121.8782 111.3402 108.2911 110.8672 109.5148 106.6211 110.2043 119.9483 120.116 119.9355 120.5459 119.7476 119.7062 123.6313 116.6268 117.2855 125.119 118.0884 116.7793 122.6097 115.3237 122.0343 121.8728 117.0764 121.0501 119.776 119.4624 120.7586 119.8992 119.8283 120.2718 119.6155 119.6073 120.7719 114.7959 124.7183 120.4761 119.7638 118.4654 121.7706 119.2657 119.0214 121.708 119.9221 119.9607 120.1168 120.3717 119.8581 119.7697 120.1954 119.9475 119.8562 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 10 11 5 5 11 11 5 5 10 10 11 11 9 9 3 3 17 7 7 6 6 10 10 12 12 9 9 12 12 9 9 10 10 4 4 8 8 3 3 3 4 4 4 8 8 30 30 9 9 31 31 12 12 35 35 5 5 6 6 17 17 20 20 17 17 19 19 1 1 18 18 18 18 37 37 19 19 38 38 20 20 39 39 7 7 26 26 7 7 25 25 24 24 41 41 24 24 42 42 25 25 43 43 26 26 44 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 5 5 10 10 10 10 11 11 11 11 9 9 11 11 17 17 7 17 17 24 24 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 17 17 2 8 2 8 4 14 4 14 8 13 3 14 6 18 24 5 18 25 26 4 13 4 13 2 3 2 3 15 30 15 30 16 31 16 31 32 33 34 32 33 34 16 35 16 35 15 36 15 36 13 36 13 36 19 20 19 20 1 21 1 21 22 37 22 37 23 38 23 38 23 39 23 39 22 40 22 40 21 40 21 40 27 41 27 41 28 42 28 42 29 43 29 43 29 44 29 44 28 45 28 45 27 45 27 -58.6372 133.5878 4.239 -173.8414 171.3682 -6.7122 173.3781 -7.6819 6.1476 -174.9124 -2.0612 178.7574 -1.4006 179.6961 -33.5654 164.7408 -163.1505 43.8589 -154.5586 177.0085 -4.1189 0.9096 -179.9134 -179.2205 -0.0435 -174.674 3.2784 5.4552 -176.5924 -0.0736 179.9344 179.7969 -0.195 179.3638 -0.5417 0.1549 -179.7506 -60.691 178.8536 57.837 118.2729 -2.1825 -123.1991 0.08 179.9169 -179.9284 -0.0915 -0.1505 -179.9694 179.7512 -0.0676 0.0319 179.8509 -179.8052 0.0137 -175.8268 2.8029 21.2867 -160.0836 2.3827 -179.783 -176.2632 1.5711 179.608 -0.6915 -1.6475 178.053 177.5156 -1.8655 -0.4662 -179.8473 0.6194 -179.6937 -179.0693 0.6176 -0.6358 -179.8052 178.7371 -0.4323 0.5597 179.7192 -179.1258 0.0337 179.7897 -0.3975 0.865 -179.3223 -179.3207 -0.1179 -0.5082 178.6946 -0.6155 179.6158 179.5781 -0.1906 -0.0931 179.6459 -179.2737 0.4653 0.0191 -179.637 179.7874 0.1313 0.3389 179.9953 -179.4004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.7212999999997 AuxInfo=1/0/N:14,29,27,28,22,15,23,16,25,26,20,12,21,13,11,24,18,8,19,9,17,10,1,4,7,6,5,3,2/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2,26.2,27.2,29.1/rA:45ClO1NN2N2N2N2C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;;s6;;s4s8;s2s3s8;s3s4;s8;s9;s11;s12;s13s15;s5s6;s17;s1s18;s18;s19;s20;s21s22;s7;s24;s24;s25;s26;s27s28;s12;s13;s14;s14;s14;s15;s16;s20;s21;s22;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.760088 0.000000 4.521740 2.329146 0.000000 6.818851 4.094145 2.360115 0.000000 3.606819 2.753267 1.358450 3.564171 0.000000 3.652477 3.563258 2.643513 4.155174 2.355046 0.000000 3.207928 3.176169 3.145210 4.749117 2.996127 1.251898 0.000000 5.900216 2.353529 2.410023 2.461275 3.667791 4.236867 4.170759 0.000000 6.872132 3.595600 2.718844 1.406158 4.075780 4.576046 4.812564 1.401746 0.000000 4.503501 1.226611 1.392648 2.867550 2.360915 3.243309 3.206619 1.479908 2.478405 0.000000 5.779244 3.586932 1.384263 1.296627 2.353834 3.238983 4.001190 2.767468 2.317439 2.446746 0.000000 6.478146 2.815315 3.705535 3.736435 4.851177 5.271235 4.920836 1.398422 2.436500 2.498431 4.165144 0.000000 8.178185 4.760168 4.118014 2.415364 5.474409 5.820307 5.983235 2.409659 1.399296 3.758419 3.585465 2.792863 0.000000 6.210081 4.804596 2.475910 2.418135 2.731330 3.558677 4.631108 4.274720 3.711631 3.791844 1.507702 5.672687 4.833053 0.000000 7.850524 4.207180 4.822265 4.213412 6.068769 6.376582 6.069363 2.413332 2.807675 3.773101 4.975471 1.393999 2.417789 6.451861 0.000000 8.606333 5.005242 4.986473 3.700771 6.327956 6.610830 6.528490 2.782757 2.427986 4.262605 4.744789 2.415069 1.396159 6.101267 1.393869 0.000000 3.077296 3.308736 2.253214 4.258795 1.300923 1.379109 2.157212 4.370211 4.786924 3.090624 3.084435 5.484180 6.152181 3.236746 6.703818 6.987365 0.000000 2.729247 4.436375 3.645929 5.660976 2.421379 2.450644 3.056253 5.809940 6.261041 4.452213 4.425646 6.869203 7.634287 4.235483 8.134877 8.468670 1.493306 0.000000 1.727151 4.617391 4.492864 6.700818 3.281272 3.311143 3.437432 6.416082 7.101734 4.981942 5.502775 7.285462 8.473602 5.505241 8.624746 9.150705 2.494797 1.376627 0.000000 4.019072 5.636360 4.409927 6.095582 3.228730 3.233911 4.111497 6.723253 6.938767 5.459637 4.844485 7.901424 8.282837 4.209347 9.096517 9.264591 2.446366 1.378609 2.416018 0.000000 2.688984 5.963510 5.807304 7.976489 4.531231 4.546599 4.709633 7.798714 8.455008 6.355458 6.740603 8.667733 9.834290 6.550535 10.013726 10.538143 3.765810 2.385046 1.395023 2.789703 0.000000 4.516623 6.783112 5.743339 7.475228 4.493306 4.490611 5.221898 8.053247 8.318537 6.736380 6.214817 9.191437 9.670341 5.506419 10.422726 10.637107 3.733872 2.386205 2.789827 1.394921 2.415894 0.000000 3.992338 6.921549 6.334376 8.313398 5.024280 5.027095 5.468609 8.524270 8.992649 7.118329 7.043215 9.530501 10.371528 6.551013 10.834966 11.214145 4.247335 2.754602 2.416126 2.415982 1.394826 1.394802 0.000000 4.400478 4.128539 4.118917 5.175785 4.244087 2.173476 1.404900 4.626138 5.128897 4.053004 4.702600 5.204778 6.076394 5.361841 6.139988 6.527590 3.418359 4.273326 4.661876 5.148094 5.819081 6.215330 6.504517 0.000000 5.454606 4.190436 4.233817 4.733548 4.769858 3.030364 2.418958 4.044912 4.440964 3.935412 4.617253 4.447108 5.144170 5.511044 5.150704 5.465139 4.250524 5.365980 5.851583 6.223998 7.088316 7.398643 7.777646 1.391677 0.000000 4.870204 5.402672 5.364392 6.414630 5.289131 3.030559 2.419312 6.016232 6.464856 5.405983 5.892944 6.560885 7.368780 6.334093 7.451912 7.819947 4.246711 4.724287 4.979657 5.433535 5.898023 6.285844 6.491715 1.391752 2.416090 0.000000 6.678168 5.504517 5.547746 5.695364 6.128066 4.260159 3.693824 5.115492 5.354615 5.236307 5.762620 5.334976 5.779629 6.591506 5.763272 5.973547 5.556977 6.594197 7.065573 7.355239 8.226653 8.476634 8.867974 2.410485 1.394869 2.789928 0.000000 6.210078 6.475203 6.451983 7.153758 6.540355 4.260255 3.694021 6.782358 7.123346 6.415226 6.827459 7.192264 7.825464 7.293551 7.887598 8.183171 5.554055 6.083512 6.362336 6.699648 7.226470 7.525052 7.764870 2.410415 2.789629 1.394974 2.415911 0.000000 7.000249 6.517884 6.528987 6.842559 6.896695 4.757270 4.188198 6.402065 6.646834 6.344407 6.771560 6.666075 7.126728 7.406670 7.145352 7.364100 6.104869 6.898579 7.282915 7.561243 8.286504 8.532055 8.862346 2.783298 2.415824 2.416169 1.394707 1.394899 0.000000 6.058107 2.550723 4.102079 4.628882 5.042753 5.459529 4.906346 2.171924 3.426861 2.735854 4.841859 1.086238 3.878980 6.325106 2.143082 3.392607 5.609724 6.880282 7.090174 8.033661 8.441523 9.248062 9.427935 5.253725 4.632931 6.559470 5.549830 7.236146 6.800603 0.000000 9.000148 5.718844 4.750171 2.641326 6.071964 6.374582 6.683773 3.401206 2.161566 4.637256 3.931097 3.880146 1.087391 4.931359 3.397077 2.147727 6.729623 8.189260 9.141067 8.689570 10.470459 10.078640 10.892152 6.714933 5.775726 7.939909 6.292692 8.323348 7.586559 4.966174 0.000000 5.970723 5.079877 2.852975 3.054229 2.863653 2.989336 4.177472 4.749908 4.275153 4.161633 2.139978 6.123997 5.397488 1.093374 6.943517 6.636066 2.896889 3.773822 5.114641 3.610088 6.102987 4.911196 6.018823 4.802470 5.103728 5.604566 6.119423 6.542892 6.769559 6.721033 5.503185 0.000000 7.302629 5.683359 3.378620 2.522921 3.800079 4.517914 5.582789 4.780701 3.924145 4.581557 2.145816 6.147055 4.801878 1.094272 6.729569 6.159342 4.317123 5.285421 6.578213 5.127220 7.583087 6.365457 7.491731 6.167623 6.161328 7.119446 7.114032 7.958166 7.955703 6.921268 4.659537 1.773798 0.000000 6.005540 4.921335 2.710818 3.200620 2.562088 3.949793 5.014326 4.763703 4.386263 4.060272 2.155308 6.140938 5.568405 1.093456 7.023953 6.781710 3.239356 3.976071 5.192466 3.860898 6.128964 5.050690 6.069450 5.951238 6.257655 6.898788 7.428679 7.976178 8.210629 6.689003 5.728542 1.783342 1.775152 0.000000 8.454461 4.878579 5.799664 5.299511 6.993187 7.248475 6.810417 3.399253 3.893844 4.649090 6.040808 2.153181 3.401570 7.525780 1.086174 2.152886 7.597226 8.993093 9.376817 10.019685 10.755998 11.320718 11.653605 6.808520 5.779637 8.068245 6.261690 8.420134 7.612786 2.463900 4.290848 8.001958 7.815334 8.075955 0.000000 9.674645 6.072541 6.041629 4.568421 7.390511 7.612620 7.527888 3.868983 3.409878 5.348818 5.701284 3.398973 2.154463 6.986545 2.152890 1.086227 8.038835 9.525394 10.225081 10.289987 11.612918 11.670028 12.275036 7.422196 6.272279 8.665655 6.602948 8.907735 7.974985 4.286240 2.468261 7.523822 6.928945 7.699006 2.478782 0.000000 4.886157 5.880532 4.261302 5.579874 3.277557 3.276582 4.372184 6.589921 6.584977 5.474909 4.380091 7.862162 7.872832 3.486984 8.958979 8.963938 2.653103 2.156911 3.402713 1.085968 3.875654 2.149928 3.397456 5.283219 6.208920 5.633789 7.287936 6.804638 7.549132 8.139426 8.157303 2.801173 4.287719 3.213110 9.939520 9.947552 0.000000 2.839406 6.438090 6.606544 8.850252 5.365572 5.382256 5.346163 8.446755 9.220425 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4.668345 6.118612 2.171871 3.445002 7.602796 1.095063 2.187065 7.509807 8.767507 9.529097 9.460562 10.792468 10.728116 11.348190 6.789877 6.002780 8.199937 6.854570 8.830952 8.242489 2.531436 4.364372 8.141168 7.865696 8.129153 0.000000 10.409581 6.213738 6.120163 4.598882 7.511089 8.021703 6.970802 3.920226 3.442328 5.391351 5.765506 3.438683 2.168439 7.054967 2.185052 1.095626 8.187868 9.585386 10.553617 10.156458 11.873042 11.514930 12.317520 7.314482 6.442804 8.655292 7.122202 9.162625 8.480698 4.360830 2.526575 7.692544 6.960709 7.723270 2.513401 0.000000 5.008474 4.421671 3.656593 5.666384 2.340487 3.988641 4.977890 5.849467 6.291082 4.519610 4.408768 6.950006 7.687475 4.170215 8.218627 8.537677 2.645307 2.156436 3.405840 1.093398 3.905420 2.180609 3.439747 6.202265 7.315340 6.601874 8.575547 7.975942 8.866181 6.928245 8.195304 4.154963 5.174289 3.447123 9.095608 9.602386 0.000000 2.818106 6.603027 7.048859 9.394622 5.868729 5.030286 6.156556 8.772169 9.657456 7.339018 8.200814 9.437218 11.028829 8.217179 10.822027 11.548697 4.744879 3.456434 2.167919 3.905855 1.093696 3.439669 2.182567 6.833325 8.147466 6.542002 9.066691 7.657815 8.851910 8.960001 11.748730 7.683515 9.285601 7.919162 11.437195 12.631232 4.998710 0.000000 5.727748 6.485265 6.134747 8.175505 4.782520 5.854715 7.021437 8.239361 8.781017 6.853141 6.913527 9.219604 10.174217 6.523871 10.538429 10.966368 4.666203 3.460621 3.904389 2.168679 3.436729 1.094683 2.182102 8.149004 9.395351 8.277827 10.590153 9.614395 10.689403 9.032773 10.697427 6.381836 7.462165 5.706528 11.339764 12.036783 2.513711 4.350434 0.000000 4.914007 7.366375 7.483524 9.758205 6.125338 6.246677 7.478908 9.461861 10.211074 7.993752 8.483103 10.279239 11.625481 8.238659 11.669548 12.283283 5.442544 3.958630 3.429750 3.437894 2.171263 2.187626 1.094918 8.399211 9.734673 8.251440 10.793639 9.479904 10.681119 9.898488 12.258485 7.861512 9.257375 7.631468 12.368204 13.378102 4.354140 2.510831 2.526849 0.000000 5.880042 4.140020 4.171508 4.467333 5.067973 3.858144 2.565645 3.495705 3.913655 3.694648 4.568933 3.725467 4.472357 5.668843 4.302375 4.642319 4.841549 6.184443 6.650938 7.334251 8.051107 8.624017 8.943668 2.167784 1.095139 3.449137 2.193461 3.927004 3.450290 3.968797 5.159125 5.497787 6.159994 6.488610 4.909138 5.429056 7.307232 8.549746 9.501427 10.011979 0.000000 3.343004 5.523915 5.008937 6.426154 4.718772 2.509982 2.780025 6.324381 6.727841 5.461163 5.625328 7.117881 7.825113 5.785563 8.148128 8.463509 3.744766 4.307999 4.195866 5.568814 5.340487 6.478727 6.382532 2.176714 3.451684 1.094358 3.936357 2.189895 3.454383 7.110467 8.326794 4.933911 6.559484 6.301074 8.885355 9.392875 6.008325 5.632079 7.466148 7.313550 4.336071 0.000000 7.318549 6.642374 6.484696 6.413422 7.283408 5.708766 4.577390 5.893150 6.003243 6.202908 6.633589 5.993763 6.203987 7.473112 6.190980 6.291799 6.925103 8.159454 8.405648 9.394837 9.752028 10.618294 10.782219 3.441175 2.174115 3.937261 1.094919 3.449578 2.181319 6.261936 6.616847 7.102223 7.773818 8.424561 6.600117 6.766603 9.457602 10.085553 11.546683 11.811192 2.532928 5.031265 0.000000 5.473201 7.578334 7.049935 7.906878 7.038761 4.888286 4.693465 7.907680 8.126929 7.390630 7.400992 8.529315 8.934857 7.561111 9.289732 9.475885 6.198350 6.834845 6.619020 8.080778 7.651099 8.950695 8.759599 3.438304 3.927790 2.171267 3.447208 1.095521 2.181147 8.604020 9.308101 6.672600 8.095268 8.278716 9.925326 10.232470 8.485127 7.749009 9.927305 9.614622 5.022473 2.527627 4.351215 0.000000 7.146081 8.007238 7.619411 7.894174 8.049410 6.078808 5.345237 7.732534 7.831230 7.670111 7.799081 8.080053 8.268332 8.259225 8.496240 8.584163 7.433944 8.401405 8.379180 9.682438 9.575292 10.738186 10.691707 3.916348 3.437803 3.441417 2.180122 2.182204 1.095671 8.262195 8.588837 7.579250 8.607710 9.165356 8.985914 9.132920 9.923899 9.742429 11.709942 11.630016 4.359639 4.359615 2.511945 2.508390 0.000000 0.2083930 0.1193689 0.0907987 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= 315 315 315 315 316 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 22155 NPrTT= 114182 LenC2= 18472 LenP2D= 56333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 6.98D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 317 317 317 317 317 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1654.65606753199 -1653.38405546633 1.272012065660 -1654.56027470142 -1.176219235086 -1653.43333064029 1.126944061130 -1655.16460082621 -1.731270185919 -1655.17926669060 -0.014665864395 -1655.19189609668 -0.012629406079 -1655.19357134955 -0.001675252868 -1655.19366938060 -0.000098031047 -1655.19373163118 -0.000062250587 -1655.19375507313 -0.000023441948 -1655.19376209592 -0.000007022787 -1655.19376651610 -0.000004420182 -1655.19387914550 -0.000112629406 -1655.19389932700 -0.000020181496 -1655.19388355613 0.000015770867 -1655.19390108018 -0.000017524048 -1655.19390179314 -0.000000712957 -1655.19390179615 -0.000000003010 -1655.19390179637 -0.000000000226 -1655.19390179641 -0.000000000038 -1655.19390179643 -0.000000000023 -1655.19390180 22 1.650383710819e+03 -9.490921324321e+03 3.377742878287e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349300 IEndB= 349300 NGot= 402653184 MDV= 402429755 LenX= 402429755 LenY= 402320414 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. -9.59415944e-01 9.37246969e-01 1.23207646e+00 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 17 8 7 7 7 7 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 1 1 1 0.019367114 0.007567105 -0.031007437 -0.034865249 0.006799300 -0.044837684 0.030145234 0.008840643 0.006839823 0.027261079 0.001182281 0.004060833 -0.058428486 -0.024465246 -0.005015715 -0.007821042 -0.011121912 0.037685598 0.009601037 0.030379883 -0.032302106 -0.019439451 -0.004552905 -0.000537179 0.001773477 -0.003110987 0.016554836 0.050569669 0.001546665 0.009226070 -0.010264144 -0.011055854 0.023848610 0.005039720 0.003794853 -0.011091923 0.017009023 0.000167124 0.009827122 0.002680024 -0.001576371 -0.003002785 0.001167202 0.004276599 -0.014673246 0.006879915 -0.002088316 0.012473917 -0.022995089 -0.040124415 -0.011662185 0.047225052 -0.001120537 0.008337569 -0.027596603 -0.001070126 0.001059265 -0.015996895 -0.004718873 0.018218586 -0.011926013 0.001420974 -0.009051285 -0.007481444 -0.003877774 0.014038685 -0.008651851 -0.000520349 -0.000165343 0.010278370 0.022120707 -0.003038728 0.014959781 -0.006439421 -0.002315242 -0.015957505 0.005352528 -0.001260713 0.007885976 0.001096332 0.000363373 -0.004817478 0.006498447 0.001075807 0.005509811 0.013019471 0.003907780 -0.007276983 -0.000458800 -0.003259285 -0.002204315 -0.001781835 0.005654309 -0.006961638 0.004838411 0.003314478 0.005064688 0.001386489 0.000533216 -0.006587692 -0.003491037 -0.002418163 0.003585642 0.001658669 -0.004906341 0.006034456 0.000329275 0.001914093 0.004998104 -0.000705717 0.003246918 0.000052928 0.001083156 -0.005694394 -0.003100332 -0.001597467 0.004960215 -0.005883811 -0.000170963 -0.001095359 0.002661879 -0.006436325 -0.002206260 -0.005650112 -0.002495519 -0.001275636 0.006094212 -0.000362504 0.000700093 -0.004387089 0.004254972 0.001278560 0.002448826 0.005729370 0.001697252 0.058428486 0.014409945 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1655.26498149512 -1655.26502993322 -0.000048438098 -1655.26502636216 0.000003571055 -1655.26503034203 -0.000003979865 -1655.26503035701 -0.000000014979 -1655.26503041319 -0.000000056176 -1655.26503041585 -0.000000002665 -1655.26503041613 -0.000000000280 -1655.26503041625 -0.000000000116 -1655.26503041615 0.000000000093 -1655.26503042 10 1.648181936493e+03 -9.356462428608e+03 3.312421714479e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349300 IEndB= 349300 NGot= 402653184 MDV= 402429755 LenX= 402429755 LenY= 402320414 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74384 1.22400 0.97495 1.00967 1.09336 0.92679 1.80192 1.78698 1.79828 0.22725 0.22861 0.22794 0.91373 0.72152 0.86328 0.92560 0.67186 0.88542 1.13252 0.85913 0.97403 0.86800 1.23237 1.03576 1.10828 0.35421 0.36872 0.27998 1.15936 0.83077 0.83685 0.76049 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0.75682 0.52947 0.91510 0.91505 0.77337 0.03141 0.05978 0.23171 1.17445 0.81415 0.76033 0.53542 0.90369 0.92904 0.75771 -0.00240 0.14717 0.20929 0.51001 0.21557 0.51201 0.22699 0.50477 0.25225 0.50665 0.23631 0.50331 0.24504 0.51517 0.25074 0.51532 0.25129 0.51021 0.20613 0.51124 0.23170 0.51484 0.24940 0.51453 0.24752 0.51043 0.22773 0.50919 0.21214 0.51482 0.24896 0.51470 0.25162 0.51497 0.25058 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O N N N N 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 H H H -0.025000 -0.213002 -0.280411 -0.037182 -0.116344 -0.079538 -0.070597 0.180006 0.029228 0.201753 0.157664 -0.336513 -0.347418 -0.757566 -0.246665 -0.210524 0.086047 0.408999 -0.286078 -0.337683 -0.224573 -0.229964 -0.220024 0.186692 -0.321545 -0.289295 -0.204190 -0.201276 -0.228849 0.274419 0.260997 0.242981 0.257037 0.251653 0.234085 0.233383 0.283658 0.257059 0.235756 0.237950 0.261848 0.278671 0.236219 0.233680 0.234452 0.00000 -1.20451658e-01 8.45769816e-01 7.01088698e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3062 2.1497 1.7820 2.8090 -138.7671 -156.3869 -176.2954 10.5146 -7.1345 -0.0132 18.3827 0.7629 -19.1456 10.5146 -7.1345 -0.0132 53.2203 40.1306 -4.9791 11.4830 -55.7313 -54.9401 37.1159 -25.0917 34.1727 6.7896 -8173.9126 -4497.4069 -1639.7922 213.3954 -235.6568 203.4071 172.5798 -401.6214 22.2068 -2355.4904 -1903.6346 -1183.5762 26.3544 -160.8408 -35.2296 0 -1655.2650304 6.12E-9 4.627E-5 13.6670823,0.5671925,-14.2342748,7.8173325,-5.304345,-0.0098478 C01 [X(C22H16Cl1N5O1)] -0.1204517 0.8457698 0.7010887 @ 0.000001489 -0.000001556 -0.000005873 -0.000004820 0.000045628 -0.000039276 0.000010754 0.000036305 -0.000082945 0.000003637 -0.000011069 -0.000029260 0.000011978 -0.000090642 0.000044351 -0.000179962 -0.000085157 0.000064371 0.000160480 0.000189482 -0.000039010 -0.000028128 0.000017124 -0.000024133 -0.000007261 0.000001527 0.000037830 -0.000029289 -0.000098589 0.000130969 0.000010832 0.000004158 0.000042755 0.000018795 -0.000000817 -0.000005178 0.000005502 -0.000004710 0.000015485 -0.000000228 0.000042056 -0.000019930 -0.000017385 -0.000010594 -0.000004009 0.000012546 -0.000005422 0.000008467 0.000053614 0.000155079 -0.000005452 -0.000012643 -0.000061689 -0.000045626 -0.000039966 -0.000001041 0.000006378 0.000033784 0.000037215 0.000011973 0.000036628 0.000058619 -0.000026753 -0.000030939 0.000009346 -0.000001950 -0.000008499 -0.000035547 0.000013423 -0.000069430 -0.000222125 -0.000026464 0.000076599 0.000090086 0.000005769 -0.000000674 0.000044642 0.000004106 0.000017038 -0.000026406 -0.000016889 -0.000011032 -0.000030004 -0.000015821 0.000014197 0.000017817 0.000002939 -0.000007796 -0.000003544 -0.000001232 -0.000001777 -0.000003136 0.000009521 -0.000015069 0.000005289 -0.000010821 0.000006976 -0.000006823 0.000004756 -0.000003696 -0.000015226 0.000012402 0.000004680 -0.000005691 -0.000005542 0.000004187 -0.000004325 0.000005736 0.000002252 -0.000012176 0.000000666 -0.000000631 0.000002071 -0.000008435 -0.000009442 -0.000006585 -0.000007101 -0.000009986 -0.000001952 0.000011978 0.000001381 -0.000024240 -0.000005035 -0.000008789 -0.000005927 -0.000002266 0.000010367 -0.000001710 -0.000002462 0.000003589 0.000010464 0.000002068 -0.000003861 0.000009795 -0.000004479 385.7212999999997 AuxInfo=1/0/N:14,29,27,28,22,15,23,16,25,26,20,12,21,13,11,24,18,8,19,9,17,10,1,4,7,6,5,3,2/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2,26.2,27.2,29.1/rA:45ClO1NN2N2N2N2C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;;s6;;s4s8;s2s3s8;s3s4;s8;s9;s11;s12;s13s15;s5s6;s17;s1s18;s18;s19;s20;s21s22;s7;s24;s24;s25;s26;s27s28;s12;s13;s14;s14;s14;s15;s16;s20;s21;s22;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000063185 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C22H16ClN5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 385.7212999999997 0 1 AuxInfo=1/0/N:14,29,27,28,22,15,23,16,25,26,20,12,21,13,11,24,18,8,19,9,17,10,1,4,7,6,5,3,2/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2,26.2,27.2,29.1/rA:45ClO1NN2N2N2N2C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;;s6;;s4s8;s2s3s8;s3s4;s8;s9;s11;s12;s13s15;s5s6;s17;s1s18;s18;s19;s20;s21s22;s7;s24;s24;s25;s26;s27s28;s12;s13;s14;s14;s14;s15;s16;s20;s21;s22;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13689.inp" -scrdir="/scratch/" chk=000063185-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 000063185 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 35 16 14 14 14 14 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 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 2 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000235 0.000059 0.064132 0.024403 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.412599e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2740.5937209629 330 772 330 104 104 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.7212999999997 AuxInfo=1/0/N:14,29,27,28,22,15,23,16,25,26,20,12,21,13,11,24,18,8,19,9,17,10,1,4,7,6,5,3,2/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2,26.2,27.2,29.1/rA:45ClO1NN2N2N2N2C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;;s6;;s4s8;s2s3s8;s3s4;s8;s9;s11;s12;s13s15;s5s6;s17;s1s18;s18;s19;s20;s21s22;s7;s24;s24;s25;s26;s27s28;s12;s13;s14;s14;s14;s15;s16;s20;s21;s22;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.826552 0.000000 5.407716 2.364510 0.000000 7.608010 4.176166 2.404765 0.000000 4.629341 2.778378 1.405367 3.646095 0.000000 2.866031 3.193289 2.824754 4.815465 2.422114 0.000000 3.704604 2.919138 2.737943 4.305055 2.986013 1.300559 0.000000 6.758377 2.435463 2.447337 2.487767 3.744583 4.401578 3.613068 0.000000 7.677575 3.696342 2.766061 1.407557 4.163195 5.036760 4.269524 1.431676 0.000000 5.481544 1.257356 1.461820 2.924538 2.464112 3.228935 2.763814 1.471149 2.515324 0.000000 6.598615 3.656946 1.418114 1.322928 2.415809 3.845080 3.648417 2.812728 2.350922 2.526773 0.000000 7.323174 2.925575 3.766401 3.774716 4.951974 5.305362 4.386480 1.419617 2.472995 2.498515 4.230950 0.000000 8.949011 4.890085 4.187743 2.432317 5.584499 6.335216 5.436991 2.460223 1.422266 3.809715 3.636504 2.839469 0.000000 6.944351 4.846676 2.491202 2.456104 2.758556 4.301926 4.446297 4.315977 3.747356 3.865647 1.504498 5.734820 4.887904 0.000000 8.633877 4.327747 4.890797 4.250479 6.178414 6.535734 5.516120 2.445570 2.843394 3.787060 5.043317 1.404970 2.456736 6.519641 0.000000 9.367388 5.137320 5.055243 3.721824 6.438995 6.976613 5.962963 2.824613 2.450538 4.295748 4.800540 2.449337 1.405028 6.159542 1.423997 0.000000 3.277078 2.845387 2.337527 4.651689 1.356819 1.391050 2.376756 4.344638 4.992303 2.956705 3.495186 5.361561 6.391482 3.836744 6.668052 7.104661 0.000000 2.856347 3.849950 3.678998 6.010453 2.419773 2.457091 3.648733 5.690649 6.395534 4.242203 4.785847 6.624818 7.806111 4.867514 7.979138 8.494127 1.485733 0.000000 1.827972 4.658371 4.893911 7.231118 3.755980 2.974757 4.154671 6.685747 7.508852 5.253343 6.052852 7.460572 8.888135 6.169561 8.832390 9.468175 2.579556 1.420645 0.000000 4.147219 4.561673 4.149805 6.351162 2.766496 3.721549 4.858576 6.293934 6.881075 4.871067 5.078003 7.304095 8.298551 4.915170 8.636014 9.071480 2.497588 1.426470 2.424697 0.000000 2.744620 5.856685 6.133883 8.478983 4.891909 4.371417 5.563548 7.975545 8.803945 6.519183 7.256795 8.730587 10.197831 7.235166 10.119433 10.782099 3.866304 2.475844 1.409646 2.812360 0.000000 4.633546 5.776131 5.549579 7.732176 4.170459 4.909652 6.106729 7.643746 8.266851 6.209101 6.455504 8.592695 9.680327 6.187574 9.943589 10.428978 3.807324 2.475130 2.809767 1.405198 2.442057 0.000000 4.078560 6.341520 6.410908 8.700767 5.060192 5.174877 6.405556 8.400530 9.141970 6.932165 7.431283 9.242954 10.557265 7.244023 10.628938 11.222446 4.347678 2.863753 2.439561 2.440978 1.410504 1.414829 0.000000 4.199965 4.250159 3.940843 5.001647 4.258922 2.307135 1.433000 4.528610 4.973044 4.005385 4.535608 5.169212 5.928679 5.201754 6.082018 6.416563 3.618030 4.752892 5.025654 6.020178 6.389831 7.199611 7.360950 0.000000 5.435803 4.673012 4.507770 5.001305 5.179373 3.568957 2.403722 4.358045 4.705015 4.295395 4.909060 4.743357 5.361421 5.783287 5.386483 5.666587 4.759615 6.009628 6.339213 7.237290 7.717888 8.472038 8.686044 1.420297 0.000000 4.027048 5.423354 4.963400 6.089981 4.981463 2.795977 2.531090 5.895785 6.255166 5.254606 5.491405 6.588541 7.222167 5.841089 7.499471 7.783114 4.152556 4.985524 4.998944 6.272072 6.233856 7.297625 7.282981 1.424166 2.469265 0.000000 6.328680 6.072785 5.836007 6.070825 6.484536 4.750761 3.711632 5.619916 5.808888 5.683548 6.083032 5.903359 6.255719 6.830596 6.336467 6.501127 6.022947 7.199614 7.404224 8.456382 8.736613 9.646561 9.774262 2.447713 1.409445 2.842351 0.000000 5.167735 6.659849 6.190743 6.990838 6.325649 4.198655 3.789312 6.873012 7.115945 6.432259 6.559281 7.457013 7.901204 6.880005 8.197796 8.400759 5.553855 6.369543 6.295042 7.647235 7.459323 8.634935 8.553437 2.442713 2.832336 1.406950 2.457230 0.000000 6.215945 6.938010 6.562171 6.984093 6.974946 5.001655 4.249898 6.759959 6.926908 6.615231 6.816496 7.168674 7.480597 7.321498 7.695859 7.840595 6.354382 7.353595 7.386311 8.635996 8.624777 9.719827 9.716968 2.820680 2.445589 2.451914 1.415585 1.418992 0.000000 6.881965 2.603112 4.118439 4.648441 5.092897 5.246683 4.398357 2.164595 3.452382 2.682964 4.876102 1.094899 3.934018 6.351693 2.189514 3.454839 5.296087 6.419397 7.108498 7.155972 8.325311 8.362936 8.896210 5.250705 4.927175 6.638532 6.116074 7.552203 7.333043 0.000000 9.709044 5.829301 4.787894 2.621412 6.146276 6.985833 6.136504 3.441091 2.163110 4.675637 3.939895 3.933318 1.094118 4.944971 3.459990 2.189727 7.037535 8.452622 9.587301 8.873338 10.888295 10.256292 11.193337 6.522072 5.947224 7.721516 6.710461 8.317202 7.868646 5.027632 0.000000 6.377429 5.092522 2.807006 3.180413 2.790237 3.801214 4.079478 4.826387 4.385108 4.222482 2.166727 6.224591 5.550004 1.105062 7.075148 6.783462 3.538071 4.510023 5.689421 4.709680 6.757911 5.945694 6.867931 4.662602 5.402721 5.075350 6.359074 6.085508 6.660579 6.764579 5.634102 0.000000 7.983640 5.730905 3.396274 2.522609 3.841269 5.285249 5.297033 4.804118 3.927930 4.645129 2.123690 6.188260 4.817588 1.099285 6.770740 6.182664 4.919200 5.960371 7.251642 5.964575 8.307031 7.197856 8.284494 5.896120 6.306762 6.524558 7.232984 7.424412 7.745365 6.936279 4.630043 1.800330 0.000000 7.003137 4.967929 2.779324 3.201726 2.636702 4.609503 4.980688 4.795313 4.394418 4.153197 2.160123 6.192567 5.581928 1.104158 7.066990 6.802833 3.826001 4.591407 5.963212 4.331695 6.881306 5.512457 6.691259 5.906595 6.616404 6.504771 7.736284 7.641742 8.195625 6.712978 5.689723 1.771542 1.807207 0.000000 9.220661 5.006885 5.877691 5.345367 7.112253 7.335229 6.286335 3.439916 3.938419 4.668346 6.118612 2.171871 3.445002 7.602796 1.095063 2.187065 7.509808 8.767507 9.529098 9.460563 10.792469 10.728116 11.348191 6.789877 6.002780 8.199937 6.854571 8.830952 8.242489 2.531437 4.364372 8.141167 7.865696 8.129153 0.000000 10.409581 6.213738 6.120163 4.598882 7.511089 8.021703 6.970802 3.920226 3.442328 5.391351 5.765505 3.438683 2.168439 7.054967 2.185051 1.095626 8.187868 9.585385 10.553616 10.156459 11.873042 11.514929 12.317520 7.314481 6.442804 8.655292 7.122202 9.162625 8.480697 4.360830 2.526575 7.692543 6.960709 7.723269 2.513401 0.000000 5.008474 4.421671 3.656593 5.666385 2.340487 3.988641 4.977889 5.849467 6.291082 4.519609 4.408768 6.950006 7.687475 4.170215 8.218627 8.537677 2.645307 2.156436 3.405840 1.093398 3.905420 2.180609 3.439747 6.202265 7.315341 6.601874 8.575547 7.975942 8.866181 6.928245 8.195304 4.154962 5.174288 3.447123 9.095608 9.602386 0.000000 2.818106 6.603027 7.048859 9.394622 5.868730 5.030286 6.156556 8.772168 9.657456 7.339018 8.200814 9.437218 11.028829 8.217179 10.822027 11.548697 4.744879 3.456434 2.167918 3.905854 1.093695 3.439669 2.182566 6.833325 8.147466 6.542003 9.066691 7.657815 8.851911 8.960000 11.748730 7.683515 9.285601 7.919162 11.437196 12.631232 4.998710 0.000000 5.727748 6.485265 6.134746 8.175505 4.782520 5.854715 7.021437 8.239361 8.781017 6.853140 6.913527 9.219603 10.174217 6.523871 10.538428 10.966368 4.666202 3.460621 3.904389 2.168679 3.436729 1.094683 2.182102 8.149004 9.395351 8.277827 10.590153 9.614394 10.689403 9.032773 10.697427 6.381835 7.462165 5.706528 11.339764 12.036783 2.513711 4.350433 0.000000 4.914007 7.366375 7.483524 9.758205 6.125339 6.246677 7.478908 9.461861 10.211075 7.993752 8.483104 10.279239 11.625481 8.238659 11.669548 12.283283 5.442544 3.958631 3.429750 3.437893 2.171263 2.187627 1.094918 8.399211 9.734673 8.251440 10.793640 9.479905 10.681119 9.898489 12.258486 7.861512 9.257375 7.631468 12.368205 13.378102 4.354140 2.510832 2.526849 0.000000 5.880043 4.140021 4.171507 4.467332 5.067973 3.858144 2.565646 3.495704 3.913655 3.694648 4.568933 3.725467 4.472357 5.668843 4.302375 4.642319 4.841549 6.184443 6.650938 7.334251 8.051107 8.624016 8.943669 2.167784 1.095139 3.449137 2.193462 3.927004 3.450289 3.968796 5.159125 5.497787 6.159995 6.488610 4.909138 5.429055 7.307232 8.549746 9.501427 10.011980 0.000000 3.343004 5.523916 5.008936 6.426154 4.718772 2.509982 2.780025 6.324380 6.727841 5.461163 5.625328 7.117881 7.825113 5.785563 8.148128 8.463509 3.744766 4.307998 4.195866 5.568814 5.340487 6.478727 6.382532 2.176713 3.451684 1.094359 3.936357 2.189895 3.454383 7.110467 8.326794 4.933911 6.559485 6.301074 8.885356 9.392874 6.008325 5.632079 7.466147 7.313550 4.336071 0.000000 7.318549 6.642375 6.484696 6.413422 7.283408 5.708766 4.577390 5.893150 6.003243 6.202908 6.633588 5.993763 6.203987 7.473112 6.190980 6.291799 6.925103 8.159453 8.405648 9.394837 9.752028 10.618293 10.782219 3.441175 2.174114 3.937261 1.094919 3.449578 2.181318 6.261936 6.616848 7.102223 7.773819 8.424561 6.600117 6.766603 9.457602 10.085553 11.546683 11.811193 2.532928 5.031264 0.000000 5.473202 7.578335 7.049935 7.906878 7.038761 4.888286 4.693466 7.907680 8.126929 7.390630 7.400992 8.529315 8.934857 7.561112 9.289732 9.475885 6.198351 6.834844 6.619020 8.080778 7.651099 8.950695 8.759599 3.438304 3.927790 2.171267 3.447207 1.095521 2.181148 8.604020 9.308102 6.672600 8.095269 8.278717 9.925326 10.232470 8.485127 7.749010 9.927305 9.614622 5.022474 2.527627 4.351215 0.000000 7.146081 8.007239 7.619411 7.894174 8.049409 6.078807 5.345237 7.732534 7.831229 7.670110 7.799080 8.080052 8.268331 8.259225 8.496239 8.584163 7.433944 8.401404 8.379180 9.682438 9.575292 10.738186 10.691706 3.916348 3.437802 3.441416 2.180121 2.182204 1.095671 8.262194 8.588837 7.579249 8.607710 9.165356 8.985913 9.132919 9.923899 9.742429 11.709942 11.630016 4.359638 4.359615 2.511944 2.508390 0.000000 C22H16ClN5O 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 0 0 0 0 0 0 0 385.7212999999997 AuxInfo=1/0/N:14,29,27,28,22,15,23,16,25,26,20,12,21,13,11,24,18,8,19,9,17,10,1,4,7,6,5,3,2/E:(3,4)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.2,25.2,26.2,27.2,29.1/rA:45ClO1NN2N2N2N2C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3;;s6;;s4s8;s2s3s8;s3s4;s8;s9;s11;s12;s13s15;s5s6;s17;s1s18;s18;s19;s20;s21s22;s7;s24;s24;s25;s26;s27s28;s12;s13;s14;s14;s14;s15;s16;s20;s21;s22;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2083930 0.1193689 0.0907987 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= 22155 NPrTT= 114182 LenC2= 18472 LenP2D= 56333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 6.98D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 317 317 317 317 317 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1654.75731704405 -1653.99589707664 0.761419967408 -1654.73474890892 -0.738851832277 -1655.13581644600 -0.401067537083 -1655.17246719382 -0.036650747820 -1655.24093468865 -0.068467494827 -1655.25983619970 -0.018901511048 -1655.26400089422 -0.004164694526 -1655.26481951935 -0.000818625126 -1655.26494392415 -0.000124404801 -1655.26496486310 -0.000020938945 -1655.26496197699 0.000002886107 -1655.26496607474 -0.000004097754 -1655.26494743792 0.000018636825 -1655.26497901212 -0.000031574204 -1655.26498055738 -0.000001545260 -1655.26498085751 -0.000000300129 -1655.26498086070 -0.000000003188 -1655.26498086116 -0.000000000465 -1655.26498086122 -0.000000000060 -1655.26498086119 0.000000000029 -1655.26498086 21 1.648182268455e+03 -9.356462929699e+03 3.312421959420e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349840 IEndB= 349840 NGot= 402653184 MDV= 402429215 LenX= 402429215 LenY= 402319874 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652400 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= 720000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.35D-14 1.00D-09 XBig12= 1.55D+03 2.52D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.35D-14 1.00D-09 XBig12= 8.26D+02 4.12D+00. 135 vectors produced by pass 2 Test12= 2.35D-14 1.00D-09 XBig12= 2.44D+00 9.40D-02. 135 vectors produced by pass 3 Test12= 2.35D-14 1.00D-09 XBig12= 2.10D-03 2.49D-03. 115 vectors produced by pass 4 Test12= 2.35D-14 1.00D-09 XBig12= 5.23D-07 4.15D-05. 23 vectors produced by pass 5 Test12= 2.35D-14 1.00D-09 XBig12= 4.75D-11 5.60D-07. 3 vectors produced by pass 6 Test12= 2.35D-14 1.00D-09 XBig12= 6.71D-15 9.75D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 681 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 340.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 461.021 25.341 346.288 -16.948 -8.742 213.163 900.708 57.941 777.432 -14.025 -66.714 457.389 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11250.200S Fri Jun 2 20:10:43 2017 -100.70919 -18.74574 -14.09166 -14.06368 -14.06101 -14.04211 -14.00123 -10.01274 -9.99727 -9.99306 -9.97860 -9.95232 -9.95213 -9.94446 -9.92748 -9.92726 -9.92660 -9.92601 -9.92458 -9.92420 -9.92356 -9.92281 -9.92047 -9.92036 -9.92013 -9.91702 -9.91660 -9.91340 -9.90000 -9.18807 -7.01379 -7.00020 -6.99974 -0.98846 -0.96069 -0.92856 -0.87760 -0.82513 -0.80419 -0.78865 -0.77993 -0.76539 -0.73062 -0.71350 -0.70737 -0.69330 -0.68958 -0.67757 -0.66015 -0.65819 -0.61173 -0.58897 -0.57525 -0.56625 -0.55909 -0.55145 -0.54763 -0.52519 -0.50834 -0.50077 -0.48240 -0.46217 -0.45515 -0.44304 -0.43031 -0.42645 -0.42462 -0.42023 -0.41202 -0.40459 -0.40268 -0.39238 -0.39056 -0.38990 -0.38488 -0.38322 -0.37689 -0.36914 -0.36413 -0.35655 -0.35407 -0.34365 -0.33724 -0.33425 -0.33041 -0.32684 -0.32417 -0.32108 -0.31817 -0.31583 -0.30039 -0.29253 -0.29013 -0.27283 -0.24812 -0.24431 -0.24167 -0.23705 -0.22996 -0.22735 -0.22063 -0.21916 -0.19983 -0.18939 -0.13492 -0.08787 -0.07550 -0.06637 -0.05320 -0.05200 -0.03110 -0.02142 -0.01413 -0.00512 0.01976 0.07623 0.08859 0.09038 0.09250 0.09765 0.10436 0.11294 0.11900 0.12072 0.12238 0.12679 0.12790 0.12967 0.13148 0.13486 0.13887 0.14603 0.15001 0.15257 0.15740 0.16206 0.17155 0.17982 0.18492 0.18933 0.19602 0.19944 0.20190 0.21075 0.21413 0.21906 0.22898 0.23299 0.23809 0.24182 0.25095 0.25461 0.25891 0.26092 0.26228 0.26615 0.26714 0.27448 0.27806 0.28403 0.28544 0.29279 0.29367 0.30233 0.31014 0.31958 0.32174 0.32544 0.32840 0.33248 0.33401 0.33770 0.34005 0.34645 0.34990 0.35259 0.35590 0.35678 0.35871 0.36133 0.36301 0.36482 0.37372 0.37882 0.38367 0.39017 0.39069 0.39361 0.39440 0.39717 0.40231 0.40434 0.40869 0.41280 0.41419 0.41860 0.42137 0.42605 0.43134 0.43515 0.44442 0.44818 0.46009 0.46306 0.47470 0.47917 0.48777 0.49228 0.50073 0.50630 0.51315 0.51958 0.52871 0.54376 0.54581 0.55695 0.56353 0.57776 0.58828 0.59254 0.59885 0.60512 0.61096 0.61386 0.61479 0.61971 0.62467 0.63530 0.64693 0.64893 0.65564 0.66177 0.67196 0.68002 0.68523 0.69556 0.70232 0.71410 0.72534 0.73740 0.74933 0.75835 0.78870 0.81594 0.82895 0.83576 0.84299 0.85073 0.85342 0.88237 0.89146 0.89929 0.90835 0.91159 0.92107 0.93152 0.93967 0.94992 0.96083 0.96972 0.97968 0.98620 0.99018 1.00383 1.01496 1.02256 1.03008 1.05757 1.05979 1.07248 1.09405 1.09891 1.11894 1.12554 1.13121 1.13986 1.15893 1.16482 1.17361 1.18918 1.21145 1.21907 1.23655 1.27036 1.29527 1.30630 1.30954 1.32987 1.39897 1.43129 1.45809 1.47405 1.47673 1.49748 1.52800 1.57416 1.80298 5.88479 5.91227 5.95648 8.84583 22.25908 22.27286 22.32117 22.43667 22.50191 22.50429 22.52861 22.53969 22.55652 22.57133 22.59406 22.60209 22.61720 22.62982 22.65858 22.66123 22.67313 22.68095 22.69645 22.75485 22.76285 22.77278 31.44662 31.47527 31.53075 31.55739 31.59109 41.59359 217.75195 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O N N N N 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 H H H -0.025012 -0.213033 -0.280706 -0.037266 -0.116421 -0.079517 -0.070640 0.179989 0.029349 0.201920 0.157924 -0.336549 -0.347465 -0.757630 -0.246677 -0.210499 0.086029 0.409137 -0.286143 -0.337679 -0.224555 -0.229952 -0.220019 0.186724 -0.321533 -0.289341 -0.204197 -0.201275 -0.228839 0.274430 0.261013 0.242989 0.257044 0.251669 0.234089 0.233375 0.283647 0.257054 0.235755 0.237943 0.261839 0.278690 0.236218 0.233679 0.234443 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl O N N N N N C C C C C C C C C C C C C C C C C C C C C C -0.025012 -0.213033 -0.280706 -0.037266 -0.116421 -0.079517 -0.070640 0.179989 0.029349 0.201920 0.157924 -0.062120 -0.086453 -0.005928 -0.012588 0.022876 0.086029 0.409137 -0.286143 -0.054031 0.032499 0.005802 0.017924 0.186724 -0.059694 -0.010651 0.032021 0.032404 0.005604 0.00000 -5.99788288e-02 8.16732627e-01 7.42127769e-01 4.61020750e+02 2.53407534e+01 3.46288265e+02 -1.69484745e+01 -8.74215034e+00 2.13163445e+02 -7.7227 -4.5987 -0.0011 -0.0007 0.0009 4.0657 11.3702 20.6113 26.7029 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.8583 20.5062 26.6986 32.5440 39.7976 52.0102 82.1040 94.6094 111.9076 124.0300 137.9333 159.6859 162.5424 173.7214 202.8570 223.8253 237.2175 262.4326 288.3359 296.9007 317.7154 326.6786 364.7942 370.2667 394.7517 405.7057 422.1844 432.8908 444.0717 454.2048 480.5920 499.7550 508.0088 526.1914 526.4193 539.4354 600.9045 608.2251 618.0470 626.0098 635.4909 640.9334 650.1797 675.1030 676.2389 688.7162 721.1044 728.8443 769.6941 779.4625 780.9356 784.4794 809.0435 846.1409 851.5776 857.6785 878.9843 895.7901 916.5478 944.5796 964.7826 977.8092 978.4514 985.3969 988.6195 999.3157 1001.6817 1003.1534 1006.7415 1016.2351 1021.8030 1028.9347 1043.9507 1048.8178 1069.5602 1082.0460 1098.6566 1113.3085 1135.0315 1159.0584 1164.0434 1172.8436 1173.0800 1200.6069 1212.5864 1236.2549 1248.8941 1273.9158 1294.5265 1309.0635 1312.6416 1342.1973 1373.9595 1389.4023 1390.2044 1393.9738 1412.4435 1425.4186 1443.1193 1443.5609 1452.1330 1455.3242 1458.1006 1466.2919 1471.9397 1563.1241 1567.9555 1569.4997 1580.7618 1602.8798 1604.4685 1613.9389 1631.7244 2998.8071 3077.7760 3132.6575 3134.6597 3137.1517 3140.9160 3144.2496 3149.1650 3154.9844 3156.6601 3163.9689 3166.6589 3170.5734 3173.5836 3174.0172 3179.0453 8.3978 5.8908 5.0361 4.2978 5.7222 6.4650 7.0655 3.7848 4.9508 5.4298 5.7937 3.4699 2.6005 1.7987 5.9195 9.2996 6.9003 4.2828 5.5307 4.9357 4.5131 7.1522 7.0280 6.4005 9.6164 3.0908 5.7328 4.9979 4.9453 3.7094 7.1069 4.6541 3.5964 6.2041 4.3406 7.9027 5.8723 6.3778 5.3212 5.0340 6.6614 6.3548 6.0498 7.0709 5.5542 1.8964 5.3096 4.5143 1.3286 4.1747 1.7979 1.3450 6.5087 4.9733 1.2989 6.0033 1.4029 1.4738 8.4125 1.4334 1.3667 2.8634 1.4854 4.2635 1.5343 1.3449 1.3299 1.3460 6.2897 2.2022 2.3398 3.4032 1.5646 2.4061 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