Gaussian 09 GINC-KIMIK2079 CBGUSER 000215522 EM64L-G09RevD.01 23-Nov-2017 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 278.20079999999984 0 1 AuxInfo=1/0/N:20,6,21,22,7,8,18,19,9,10,17,11,16,14,13,15,12,5,4,3,1,2/E:(5,6)(9,10)/CRV:3.3,4.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1/rA:43O1ONNN2CCCCCCC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s3s7;s3s8;s3;s1s4s11;;s13;s2s14;s2s13;s5s13;s14;s15;s16;s18;s19s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s17;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26352.inp" -scrdir="/scratch/" chk=000215522.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 000215522 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 16 16 14 14 14 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 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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 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 (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 1 2 2 3 3 3 4 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 13 13 13 14 14 15 16 17 18 18 19 19 20 20 20 21 21 22 12 15 16 9 10 11 5 12 35 17 7 8 23 24 9 25 26 10 27 28 29 30 31 32 12 33 34 14 16 17 15 18 19 20 36 21 37 22 38 39 40 41 22 42 43 1.2093 1.4066 1.4128 1.5027 1.5018 1.495 1.371 1.4187 1.0329 1.3082 1.5334 1.5334 1.1066 1.1059 1.5367 1.1082 1.1058 1.5377 1.1055 1.1083 1.1127 1.1114 1.1113 1.1116 1.5349 1.1147 1.1143 1.4575 1.3772 1.4535 1.4223 1.3988 1.3923 1.4682 1.1005 1.395 1.0941 1.3954 1.0843 1.1045 1.1018 1.1017 1.4102 1.0892 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A77 A78 A79 A80 15 9 9 10 5 5 12 4 7 7 7 8 8 23 6 6 6 9 9 25 6 6 6 10 10 27 3 3 3 7 7 29 3 3 3 8 8 31 3 3 3 12 12 33 1 1 4 14 14 16 13 13 15 2 2 14 2 2 13 5 5 13 14 14 21 15 15 22 16 16 16 39 39 40 18 18 22 19 19 21 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 16 10 11 11 12 35 35 17 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 12 33 34 33 34 34 4 11 11 16 17 17 15 18 18 14 19 19 13 20 20 13 36 36 21 37 37 22 38 38 39 40 41 40 41 41 22 42 42 21 43 43 105.3434 111.2579 110.3152 110.4118 118.3338 122.1087 118.9502 118.9977 110.009 110.1687 110.1731 110.1998 110.1642 106.059 111.1158 109.7239 110.5303 109.5552 109.5053 106.2905 111.1794 110.511 109.6336 109.5258 109.4922 106.3788 109.703 107.9169 112.643 109.683 109.9856 106.8215 109.604 112.6358 107.9596 109.8973 109.5115 107.1506 110.7941 114.2465 110.0056 107.6895 107.826 105.9826 124.5978 121.7392 113.5922 106.5709 127.4743 125.9549 105.9625 135.3542 118.6833 110.2473 125.5499 124.2028 111.8759 113.0925 135.0317 118.7062 126.0706 115.2232 118.0462 120.2523 121.7014 115.6265 121.7827 122.5908 111.4169 111.609 111.6322 107.0306 107.041 107.8608 121.8229 119.2922 118.8849 121.6183 119.3409 119.0408 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 16 16 15 15 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 12 35 5 5 35 35 4 4 8 8 8 23 23 23 24 24 24 7 7 7 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 3 3 33 33 34 34 16 16 17 17 14 14 17 17 14 14 16 16 13 13 18 18 13 13 15 15 2 2 14 14 2 2 2 13 13 13 14 14 37 37 15 15 38 38 18 18 42 42 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 15 15 16 16 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 5 12 12 12 12 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 14 19 13 20 7 29 30 7 29 30 8 31 32 8 31 32 12 33 34 12 33 34 17 17 1 11 1 11 13 36 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 3 29 30 3 29 30 3 29 30 3 31 32 3 31 32 3 31 32 1 4 1 4 1 4 15 18 15 18 2 20 2 20 5 36 5 36 2 19 2 19 21 37 21 37 22 38 22 38 39 40 41 39 40 41 22 42 22 42 21 43 21 43 19 43 19 43 -0.0007 -179.9982 0.0145 -179.9724 -59.8709 -179.3284 62.9996 177.2358 57.7782 -59.8938 59.8207 -62.8592 179.04 -177.3414 59.9787 -58.1221 -75.8954 45.942 164.9779 160.718 -77.4445 41.5913 -175.642 -4.676 -1.4158 -178.3929 -172.6732 10.3497 -178.9029 1.0203 -55.0716 66.2355 -176.8627 66.6125 -172.0804 -55.1786 -176.7141 -55.407 61.4948 55.1163 176.9634 -66.0928 -66.5493 55.2978 172.2417 176.7641 -61.3888 55.555 57.2654 175.6344 -67.1629 -64.1405 54.2285 171.4312 179.652 -61.979 55.2237 -57.2918 66.9995 -175.5512 -179.7104 -55.4191 62.0302 64.0001 -171.7086 -54.2593 141.168 -41.7578 15.563 -167.3627 -98.3999 78.6743 0.0204 -179.9905 -179.9359 0.0532 -0.022 179.9609 179.9352 -0.0819 -1.1476 178.921 178.9041 -1.0273 -0.0122 179.9855 179.9965 -0.0058 -179.9817 0.0387 0.0064 -179.9732 -179.9993 -0.0092 0.0034 179.9936 0.0991 119.687 -119.5177 -179.8837 -60.2958 60.4996 -0.0051 -179.993 179.9742 -0.0137 -0.0018 179.9921 -179.9919 0.002 0.0028 -179.9911 179.9907 -0.0032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 249 258 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 43 43 43 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= 15225 NPrTT= 77553 LenC2= 12347 LenP2D= 38391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.00D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00234 0.00469 0.00522 0.00701 0.00750 0.01224 0.01261 0.01462 0.01610 0.01720 0.01759 0.01826 0.01881 0.01948 0.02027 0.02065 0.02068 0.02082 0.02116 0.02161 0.02171 0.02677 0.02849 0.02947 0.03303 0.03657 0.03967 0.04305 0.04410 0.04675 0.04869 0.04961 0.05131 0.05374 0.05823 0.05947 0.06261 0.06588 0.07453 0.07502 0.07862 0.07974 0.07997 0.08383 0.08508 0.08875 0.09159 0.09340 0.11509 0.12159 0.12738 0.13720 0.14373 0.15326 0.15784 0.15876 0.15983 0.16000 0.16000 0.16022 0.16153 0.16838 0.17743 0.19695 0.21075 0.21774 0.22019 0.22351 0.22464 0.22669 0.23678 0.24155 0.24611 0.24871 0.25132 0.25677 0.26954 0.27306 0.27885 0.28400 0.28774 0.29322 0.31283 0.31950 0.32048 0.32116 0.32268 0.32355 0.32398 0.32503 0.32736 0.32816 0.32941 0.32968 0.33036 0.33067 0.33248 0.33530 0.33603 0.33917 0.34254 0.34359 0.34880 0.34932 0.35434 0.35470 0.36248 0.37123 0.37922 0.39308 0.41597 0.42280 0.42408 0.43055 0.43616 0.45610 0.46444 0.47288 0.48723 0.49706 0.63027 0.85892 RFO step: Lambda=-6.22425808D-09. 1 2 0.00117087 0.00000041 0.00000017 0.00000002 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 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 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.37897 2.68280 2.67900 2.82069 2.81644 2.80594 2.61319 2.63158 1.97155 2.49758 2.92200 2.92166 2.09685 2.09016 2.91257 2.09397 2.09095 2.91310 2.09110 2.09329 2.08990 2.11487 2.11517 2.08979 2.92142 2.10154 2.09184 2.77105 2.63776 2.73942 2.68511 2.67714 2.64565 2.81992 2.09482 2.66952 2.06547 2.67443 2.06631 2.08978 2.08277 2.08993 2.69013 2.07012 2.07015 1.85326 1.95086 1.95124 1.97990 2.12128 2.17836 1.98349 2.03925 1.92346 1.90849 1.92854 1.90785 1.92844 1.86605 1.93442 1.91240 1.93302 1.90365 1.90566 1.87348 1.93414 1.93244 1.91180 1.90769 1.89963 1.87696 1.93991 1.88883 1.92465 1.92903 1.90902 1.87114 1.93405 1.93502 1.88839 1.90529 1.92451 1.87573 1.97357 1.98060 1.90542 1.87142 1.86246 1.86364 2.20318 2.13822 1.94097 1.86405 2.22103 2.19809 1.85522 2.34997 2.07800 1.91786 2.19625 2.16907 1.93439 2.01129 2.33750 2.09352 2.13443 2.05522 2.05652 2.09552 2.13115 2.02366 2.12645 2.13308 1.93835 1.93427 1.93866 1.88971 1.87140 1.88922 2.12314 2.08186 2.07819 2.11599 2.08082 2.08638 -0.00102 3.13836 0.00056 -3.14098 -1.01556 -3.13689 1.10464 3.02668 0.90535 -1.13630 1.02066 -1.09791 3.13249 -3.03689 1.12773 -0.92506 -1.47418 0.66232 2.73863 2.58356 -1.56312 0.51319 -3.14096 -0.01130 0.01170 -3.08731 -3.11920 0.06498 -3.13048 0.00488 -0.94106 1.16067 -3.05898 1.15648 -3.02497 -0.96144 -3.07734 -0.97561 1.08793 0.94909 3.06901 -1.14708 -1.14884 0.97108 3.03818 3.08543 -1.07784 0.98926 0.97302 3.07070 -1.15629 -1.13390 0.96378 3.01997 3.10697 -1.07854 0.97766 -0.98703 1.14895 -3.07738 -3.12145 -0.98547 1.07139 1.11638 -3.03082 -0.97396 2.83935 -0.34298 0.64305 -2.53928 -1.34870 1.75215 -0.00070 -3.13908 3.13530 -0.00308 0.00009 -3.14157 -3.13601 0.00552 0.01457 -3.12107 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0.00002 0.00008 -0.00003 -0.00004 0.00002 0.00000 -0.00013 -0.00014 -0.00014 -0.00002 -0.00002 -0.00003 -0.00001 0.00002 -0.00006 -0.00004 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00004 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00008 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00004 -0.00001 0.00011 0.00003 0.00004 -0.00007 -0.00002 0.00003 -0.00001 0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00003 -0.00004 0.00001 0.00002 -0.00002 -0.00001 0.00003 0.00002 -0.00003 -0.00002 0.00001 -0.00001 -0.00003 0.00002 0.00004 0.00001 -0.00002 -0.00001 -0.00004 0.00004 -0.00001 -0.00005 0.00004 0.00002 0.00003 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00004 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00004 0.00002 -0.00002 -0.00005 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00006 -0.00002 0.00013 -0.00008 -0.00009 -0.00007 -0.00019 -0.00019 -0.00017 0.00008 0.00008 0.00006 0.00012 0.00012 0.00010 0.00014 0.00007 0.00012 0.00011 0.00005 0.00009 -0.00017 -0.00064 -0.00021 -0.00015 0.00021 0.00028 -0.00015 -0.00016 0.00013 0.00009 0.00010 0.00013 0.00010 0.00010 0.00014 0.00010 0.00011 -0.00007 -0.00005 -0.00008 -0.00008 -0.00006 -0.00008 -0.00005 -0.00003 -0.00006 -0.00003 -0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00035 -0.00041 -0.00033 -0.00040 -0.00035 -0.00041 0.00001 -0.00002 0.00019 0.00016 0.00000 -0.00018 -0.00017 -0.00036 -0.00048 -0.00047 -0.00028 -0.00027 -0.00003 -0.00006 0.00000 -0.00004 0.00006 0.00012 0.00003 0.00008 -0.00002 -0.00003 0.00002 0.00001 -0.00015 -0.00017 -0.00015 0.00004 0.00002 0.00005 -0.00001 0.00001 -0.00006 -0.00004 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00001 2.37897 2.68280 2.67900 2.82069 2.81641 2.80594 2.61318 2.63159 1.97159 2.49760 2.92201 2.92168 2.09685 2.09016 2.91259 2.09397 2.09096 2.91311 2.09110 2.09329 2.08990 2.11486 2.11517 2.08979 2.92149 2.10155 2.09184 2.77107 2.63776 2.73943 2.68511 2.67715 2.64565 2.81993 2.09481 2.66953 2.06546 2.67443 2.06631 2.08979 2.08277 2.08992 2.69013 2.07012 2.07016 1.85327 1.95082 1.95123 1.98001 2.12131 2.17839 1.98342 2.03923 1.92348 1.90848 1.92856 1.90784 1.92841 1.86604 1.93441 1.91239 1.93302 1.90363 1.90568 1.87348 1.93417 1.93241 1.91181 1.90771 1.89961 1.87695 1.93994 1.88885 1.92462 1.92901 1.90903 1.87113 1.93402 1.93505 1.88843 1.90530 1.92449 1.87571 1.97353 1.98064 1.90541 1.87137 1.86250 1.86366 2.20321 2.13822 1.94094 1.86405 2.22104 2.19808 1.85522 2.34997 2.07800 1.91786 2.19626 2.16906 1.93439 2.01129 2.33751 2.09357 2.13440 2.05520 2.05652 2.09551 2.13115 2.02367 2.12645 2.13307 1.93839 1.93429 1.93864 1.88966 1.87139 1.88924 2.12314 2.08187 2.07818 2.11599 2.08082 2.08638 -0.00099 3.13842 0.00054 -3.14085 -1.01564 -3.13698 1.10457 3.02649 0.90516 -1.13648 1.02074 -1.09783 3.13255 -3.03677 1.12785 -0.92496 -1.47404 0.66239 2.73875 2.58368 -1.56307 0.51328 -3.14113 -0.01194 0.01149 -3.08745 -3.11899 0.06526 -3.13064 0.00471 -0.94093 1.16076 -3.05888 1.15662 -3.02488 -0.96133 -3.07720 -0.97551 1.08803 0.94902 3.06896 -1.14716 -1.14891 0.97103 3.03809 3.08538 -1.07787 0.98920 0.97298 3.07069 -1.15632 -1.13391 0.96380 3.01997 3.10695 -1.07852 0.97765 -0.98706 1.14894 -3.07741 -3.12146 -0.98546 1.07137 1.11639 -3.03081 -0.97397 2.83901 -0.34339 0.64272 -2.53967 -1.34906 1.75174 -0.00069 -3.13909 3.13549 -0.00292 0.00009 3.14143 -3.13618 0.00516 0.01409 -3.12154 -3.13391 0.01365 0.00104 -3.13841 3.14004 0.00059 3.13710 -0.00479 -0.00099 3.14031 -3.13895 0.00170 0.00016 3.14081 1.03521 3.13643 -1.04589 -2.10612 -0.00490 2.09597 0.00069 -3.14110 -3.14060 0.00080 -0.00048 3.14088 -3.14113 0.00024 0.00006 -3.14130 -3.14133 0.00049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.004284 0.001171 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.697261e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 3 3 4 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 13 13 13 14 14 15 16 17 18 18 19 19 20 20 20 21 21 22 12 15 16 9 10 11 5 12 35 17 7 8 23 24 9 25 26 10 27 28 29 30 31 32 12 33 34 14 16 17 15 18 19 20 36 21 37 22 38 39 40 41 22 42 43 1.2589 1.4197 1.4177 1.4926 1.4904 1.4848 1.3828 1.3926 1.0433 1.3217 1.5463 1.5461 1.1096 1.1061 1.5413 1.1081 1.1065 1.5415 1.1066 1.1077 1.1059 1.1191 1.1193 1.1059 1.5459 1.1121 1.107 1.4664 1.3958 1.4496 1.4209 1.4167 1.4 1.4922 1.1085 1.4127 1.093 1.4152 1.0934 1.1059 1.1022 1.1059 1.4236 1.0955 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A77 A78 A79 A80 15 9 9 10 5 5 12 4 7 7 7 8 8 23 6 6 6 9 9 25 6 6 6 10 10 27 3 3 3 7 7 29 3 3 3 8 8 31 3 3 3 12 12 33 1 1 4 14 14 16 13 13 15 2 2 14 2 2 13 5 5 13 14 14 21 15 15 22 16 16 16 39 39 40 18 18 22 19 19 21 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 16 10 11 11 12 35 35 17 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 12 33 34 33 34 34 4 11 11 16 17 17 15 18 18 14 19 19 13 20 20 13 36 36 21 37 37 22 38 38 39 40 41 40 41 41 22 42 42 21 43 43 106.184 111.7758 111.7978 113.44 121.5405 124.8106 113.6458 116.8407 110.206 109.3482 110.4972 109.3116 110.4914 106.9166 110.834 109.5722 110.7537 109.0713 109.1861 107.3424 110.8182 110.7208 109.5382 109.3027 108.8409 107.5417 111.1488 108.2221 110.2744 110.5254 109.379 107.2082 110.8131 110.8688 108.1969 109.165 110.2661 107.4713 113.0772 113.4798 109.1725 107.2245 106.7111 106.7788 126.2329 122.5113 111.2095 106.8021 127.2556 125.9415 106.2961 134.6433 119.0604 109.8854 125.836 124.2785 110.8325 115.2386 133.9289 119.9501 122.2938 117.7552 117.8297 120.0644 122.1059 115.9472 121.8365 122.2163 111.0591 110.8254 111.0771 108.2726 107.2235 108.2442 121.647 119.2817 119.0713 121.2371 119.222 119.5408 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 16 16 15 15 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 12 35 5 5 35 35 4 4 8 8 8 23 23 23 24 24 24 7 7 7 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 3 3 33 33 34 34 16 16 17 17 14 14 17 17 14 14 16 16 13 13 18 18 13 13 15 15 2 2 14 14 2 2 2 13 13 13 14 14 37 37 15 15 38 38 18 18 42 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 15 15 16 16 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 5 12 12 12 12 17 17 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 14 19 13 20 7 29 30 7 29 30 8 31 32 8 31 32 12 33 34 12 33 34 17 17 1 11 1 11 13 36 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 3 29 30 3 29 30 3 29 30 3 31 32 3 31 32 3 31 32 1 4 1 4 1 4 15 18 15 18 2 20 2 20 5 36 5 36 2 19 2 19 21 37 21 37 22 38 22 38 39 40 41 39 40 41 22 42 22 42 21 43 21 43 19 43 19 -0.0583 179.8146 0.0322 -179.9648 -58.1872 -179.7307 63.2913 173.416 51.8725 -65.1054 58.4793 -62.9055 179.4785 -174.001 64.6141 -53.0018 -84.4644 37.9481 156.912 148.0273 -89.5602 29.4037 -179.9638 -0.6473 0.6703 -176.8896 -178.7171 3.7231 -179.3635 0.2795 -53.9187 66.5017 -175.2665 66.2615 -173.3181 -55.0863 -176.3185 -55.8981 62.3337 54.3789 175.8413 -65.723 -65.8234 55.639 174.0747 176.7821 -61.7555 56.6803 55.7498 175.9381 -66.2507 -64.9679 55.2204 173.0316 178.0161 -61.7957 56.0156 -56.5528 65.8299 -176.3208 -178.8457 -56.463 61.3863 63.9641 -173.6531 -55.8038 162.6828 -19.6512 36.8441 -145.4899 -77.275 100.391 -0.0402 -179.856 179.6395 -0.1763 0.0051 180.0013 -179.6801 0.3161 0.8349 -178.824 -179.5438 0.7973 0.0614 -179.8139 179.9114 0.0361 179.7391 -0.2809 -0.0586 179.9215 -179.8474 0.0991 0.0079 179.9544 59.3217 179.7145 -59.9166 -120.6744 -0.2816 120.0873 0.0402 -179.9724 -179.9394 0.048 -0.0278 179.9602 -179.974 0.0139 0.0039 -179.984 -179.9835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.20079999999984 AuxInfo=1/0/N:20,6,21,22,7,8,18,19,9,10,17,11,16,14,13,15,12,5,4,3,1,2/E:(5,6)(9,10)/CRV:3.3,4.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1/rA:43O1ONNN2CCCCCCC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s3s7;s3s8;s3;s1s4s11;;s13;s2s14;s2s13;s5s13;s14;s15;s16;s18;s19s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s17;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.145788 0.000000 3.542635 8.564935 0.000000 2.328800 5.951730 2.804947 0.000000 2.764259 4.672807 4.130733 1.371030 0.000000 6.266139 10.470057 2.932068 5.407963 6.577130 0.000000 5.290177 9.293569 2.485312 4.468206 5.488806 1.533390 0.000000 6.025147 10.220083 2.483887 4.957560 6.226392 1.533412 2.512315 0.000000 3.872033 8.863175 1.502703 3.506973 4.617674 2.531926 1.536734 2.930321 0.000000 4.816681 9.818697 1.501804 4.105431 5.463947 2.533730 2.932584 1.537731 2.479917 0.000000 2.402303 8.405062 1.495049 2.472155 3.745740 4.332355 3.816010 3.816301 2.460339 2.461043 0.000000 1.209281 7.054706 2.494063 1.418689 2.395555 5.317693 4.429438 4.948329 3.101849 3.798080 1.534886 0.000000 4.981408 2.311391 6.287266 3.640655 2.377115 8.369130 7.222020 8.070311 6.660644 7.561280 6.095369 4.770763 0.000000 5.022180 2.320858 7.064272 4.339711 2.968750 9.311201 8.076346 9.084361 7.338622 8.422108 6.633870 5.160850 1.457549 0.000000 6.438257 1.406646 8.395637 5.686594 4.322377 10.518101 9.270967 10.308727 8.642662 9.734192 8.031767 6.573502 2.299488 1.422310 0.000000 6.342720 1.412816 7.340395 4.827746 3.670388 9.181972 8.076050 8.878215 7.709244 8.535963 7.299702 6.056354 1.377161 2.272879 2.241967 0.000000 4.069153 3.713444 4.879345 2.308673 1.308173 7.007221 5.940202 6.638501 5.362589 6.118166 4.779280 3.590571 1.453527 2.610576 3.718200 2.521894 0.000000 4.380071 3.625631 7.033065 4.391154 3.124067 9.452578 8.188153 9.271542 7.242692 8.433694 6.367529 4.835549 2.642343 1.398758 2.426777 3.660619 3.341407 0.000000 7.226596 2.488848 9.530773 6.818397 5.449095 11.713555 10.419125 11.549698 9.715973 10.904922 9.052108 7.546029 3.647873 2.487497 1.392266 3.596392 5.018811 2.877288 0.000000 7.327231 2.403942 7.705462 5.484683 4.567035 9.224583 8.248298 8.874208 8.121759 8.749291 7.895259 6.838840 2.629333 3.734376 3.591956 1.468233 3.272320 5.111197 4.859380 0.000000 5.420771 4.133098 8.323432 5.740974 4.508045 10.742921 9.441722 10.610378 8.462529 9.733617 7.576768 6.047545 3.826897 2.395274 2.737364 4.584089 4.705440 1.394971 2.449259 6.049418 0.000000 6.751703 3.699818 9.464328 6.804999 5.486745 11.785083 10.464794 11.655548 9.601447 10.871324 8.815289 7.282343 4.214067 2.796471 2.359212 4.560783 5.387871 2.451362 1.395357 5.948473 1.410197 0.000000 6.542848 11.330573 3.388057 6.048432 7.256962 1.106628 2.178540 2.178956 2.836485 2.838240 4.588841 5.714633 9.183337 10.027865 11.282069 10.076026 7.822928 10.041098 12.425691 10.207000 11.285901 12.395591 0.000000 7.245455 10.879809 3.922640 6.202138 7.293133 1.105872 2.178029 2.177934 3.492375 3.493940 5.371180 6.270658 8.888321 9.911758 11.043069 9.575249 7.567486 10.164686 12.271014 9.471622 11.465699 12.435802 1.767666 0.000000 5.418828 8.505987 2.762591 4.161280 5.047254 2.173990 1.108155 2.804953 2.174754 3.360505 4.121021 4.474717 6.525793 7.501220 8.614144 7.255048 5.275785 7.786361 9.819655 7.307123 9.076968 9.997898 3.090772 2.484853 0.000000 5.813765 9.711518 3.443464 5.221908 6.108836 2.182495 1.105766 3.479986 2.172330 3.933816 4.623924 5.113269 7.733298 8.498227 9.651491 8.568324 6.557654 8.562474 10.737178 8.775264 9.743433 10.748230 2.495093 2.534879 1.771489 0.000000 6.939372 11.202237 3.442181 5.935208 7.226596 2.182066 3.479624 1.105496 3.931878 2.173268 4.625190 5.877573 9.065058 10.102285 11.322334 9.842050 7.625641 10.293054 12.574830 9.771258 11.634475 12.687015 2.495902 2.533647 3.819139 4.333304 0.000000 6.171110 9.556376 2.759015 4.705830 5.876584 2.172962 2.802475 1.108307 3.355756 2.174930 4.119395 5.011799 7.496304 8.626704 9.773830 8.179467 6.086332 8.970937 11.067754 8.039548 10.343448 11.296256 3.090511 2.484329 2.640051 3.817603 1.772417 0.000000 3.308650 8.054521 2.127170 3.060170 3.938441 3.493276 2.179763 3.924161 1.112656 3.428239 2.663164 2.712715 5.900718 6.466312 7.757050 6.986486 4.717407 6.325504 8.776903 7.525018 7.505913 8.631229 3.854701 4.332478 2.473538 2.521818 4.972748 4.158792 0.000000 4.123906 9.765518 2.186161 4.312780 5.418933 2.841361 2.182722 3.383031 1.111410 2.798853 2.752432 3.583906 7.553374 8.101743 9.437906 8.666396 6.292948 7.847287 10.433638 9.159296 8.987264 10.196009 2.697402 3.850584 3.093718 2.482005 4.205913 4.072081 1.785768 0.000000 5.081286 10.701499 2.185231 4.846887 6.206736 2.840690 3.382773 2.182417 2.797370 1.111348 2.753985 4.243100 8.414297 9.163295 10.516727 9.461451 6.993700 9.034361 11.626400 9.759763 10.275971 11.483088 2.696721 3.849785 4.074135 4.204844 2.482937 3.093411 3.802838 2.659067 0.000000 5.000864 9.766450 2.126172 4.142351 5.486728 3.492268 3.924081 2.177643 3.427838 1.111610 2.667283 3.948390 7.530797 8.427125 9.719534 8.470946 6.089288 8.482614 10.906992 8.642690 9.793497 10.907433 3.854782 4.330640 4.160953 4.972714 2.520108 2.470540 4.239907 3.804621 1.788677 0.000000 2.525859 9.198307 2.201443 3.387151 4.535202 4.622992 4.145897 4.310670 2.673977 2.919844 1.114659 2.153617 6.908491 7.284344 8.702090 8.170167 5.671642 6.834635 9.622779 8.857982 7.935073 9.244780 4.620479 5.716177 4.683835 4.783170 5.029257 4.836022 2.896728 2.500226 2.780489 3.281316 0.000000 2.968631 8.686197 2.148683 2.871614 4.120603 4.876750 4.622555 4.031327 3.418052 2.575510 1.114340 2.155184 6.400663 6.976371 8.352023 7.564214 5.083635 6.747427 9.384588 8.105455 7.954415 9.172658 5.142237 5.886557 4.864239 5.529310 4.664426 4.274029 3.733773 3.693551 2.869565 2.307924 1.779954 0.000000 3.221787 6.275731 2.411224 1.032863 2.109954 4.754504 3.955653 4.195899 3.269658 3.553624 2.590364 2.120861 4.017385 4.970989 6.227060 5.015213 2.569648 5.232298 7.454348 5.399365 6.611695 7.586040 5.513379 5.464864 3.520730 4.825223 5.163373 3.799603 3.059584 4.216465 4.456464 3.559470 3.642304 2.902387 0.000000 4.764931 4.107625 4.781531 2.639047 2.148861 6.613304 5.671687 6.176446 5.337998 5.865465 4.966963 4.047735 2.164969 3.538925 4.442597 2.733754 1.100477 4.412814 5.808644 2.952798 5.754950 6.334838 7.525853 7.058104 4.874940 6.355545 7.120548 5.480023 4.849100 6.362562 6.842844 5.796659 5.962081 5.210438 2.446636 0.000000 3.311939 4.487702 6.171494 3.645288 2.555582 8.689932 7.457868 8.502069 6.392401 7.570448 5.399642 3.869244 2.988027 2.166954 3.426310 4.234448 3.191437 1.094120 3.971407 5.606752 2.178790 3.449086 9.209355 9.471804 7.167652 7.855935 9.511441 8.298324 5.503479 6.924984 8.100095 7.644373 5.797749 5.805334 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1.417664 7.077905 4.838759 3.708704 8.504808 7.503976 8.213104 7.406254 8.116128 7.248039 6.100679 1.395842 2.298253 2.268738 0.000000 4.177628 3.716255 4.654592 2.304226 1.321664 6.515252 5.499135 6.150188 5.104288 5.792825 4.716232 3.596115 1.449639 2.612547 3.722982 2.534801 0.000000 4.634150 3.652423 7.091011 4.439171 3.139429 9.443937 8.281091 9.096043 7.494429 8.372781 6.510472 4.982651 2.660217 1.416681 2.445702 3.702106 3.342619 0.000000 7.492494 2.510544 9.496162 6.865830 5.483143 11.481896 10.317284 11.178500 9.828206 10.715568 9.156785 7.684272 3.666695 2.493950 1.400016 3.629435 5.030036 2.898683 0.000000 7.459576 2.457763 7.304474 5.462879 4.596566 8.249142 7.388152 7.993702 7.587049 8.173182 7.751026 6.826246 2.658060 3.780719 3.655433 1.492240 3.283481 5.170426 4.933223 0.000000 5.702156 4.174399 8.441616 5.809150 4.540218 10.833355 9.642980 10.495307 8.820053 9.729982 7.769272 6.227293 3.860924 2.423045 2.766357 4.640556 4.724337 1.412652 2.473660 6.131741 0.000000 7.039518 3.741428 9.533999 6.873950 5.528665 11.763033 10.566038 11.443248 9.883966 10.802114 8.986456 7.457354 4.250151 2.821238 2.386803 4.616083 5.412171 2.476363 1.415246 6.038799 1.423558 0.000000 6.879982 10.843716 3.373910 5.845115 7.086723 1.109607 2.181518 2.180883 2.831708 2.827168 4.614818 5.813656 8.782925 9.882340 11.045113 9.479155 7.389712 10.155439 12.325351 9.294563 11.522052 12.521095 0.000000 7.516133 10.150221 3.942952 5.956899 7.019544 1.106063 2.193633 2.193398 3.505141 3.505251 5.400116 6.329110 8.298727 9.557873 10.570206 8.754589 6.997170 10.073572 11.916697 8.316167 11.470199 12.310222 1.780124 0.000000 5.667020 7.907846 2.786336 3.894065 4.772244 2.183280 1.108083 2.827884 2.172422 3.368440 4.112935 4.514311 6.000913 7.197907 8.226228 6.555970 4.731796 7.706559 9.540739 6.340753 9.083451 9.904640 3.094999 2.502485 0.000000 6.250746 9.308742 3.450837 5.018226 5.975762 2.197215 1.106485 3.504362 2.172723 3.935681 4.629980 5.253657 7.391148 8.445807 9.516989 8.026150 6.150970 8.787386 10.758813 7.898582 10.105464 11.004621 2.498829 2.560682 1.784124 0.000000 7.024428 10.536024 3.446634 5.724783 6.950622 2.196694 3.504544 1.106563 3.936153 2.174532 4.650794 5.858229 8.524223 9.706364 10.826310 9.138501 7.130797 10.077988 12.146329 8.849211 11.473215 12.420800 2.501057 2.556242 3.847118 4.359473 0.000000 6.179980 8.792956 2.767138 4.435832 5.508021 2.182410 2.820515 1.107721 3.350025 2.169406 4.110588 4.932159 6.849714 8.101654 9.154243 7.386999 5.499012 8.606349 10.500768 7.064221 10.015506 10.869660 3.094412 2.506426 2.660884 3.843549 1.786174 0.000000 3.759829 8.011342 2.117418 2.941491 3.959276 3.506071 2.189491 3.933580 1.105927 3.412548 2.631961 2.887946 5.851401 6.645385 7.894813 6.830081 4.564763 6.698492 9.032503 7.151514 7.983808 9.045040 3.847811 4.353332 2.486188 2.529431 4.978106 4.161278 0.000000 4.627720 9.694227 2.153641 4.218705 5.452537 2.835197 2.184645 3.366767 1.119141 2.762747 2.774536 3.795845 7.487807 8.300020 9.586438 8.464768 6.123538 8.280781 10.727336 8.691475 9.556733 10.687092 2.669832 3.849173 3.095225 2.480842 4.180944 4.050885 1.791055 0.000000 5.258478 10.429202 2.159313 4.737509 6.115589 2.828281 3.366514 2.182220 2.768069 1.119298 2.806661 4.302879 8.187245 9.097802 10.394827 9.125145 6.740202 9.128063 11.589994 9.233499 10.449567 11.588486 2.657176 3.841096 4.062939 4.172805 2.482557 3.091627 3.763317 2.589252 0.000000 4.912559 9.386881 2.115097 4.013665 5.294758 3.503987 3.938099 2.186389 3.412769 1.105871 2.669156 3.860443 7.207999 8.159950 9.404506 8.089658 5.799961 8.287401 10.616670 8.178082 9.622012 10.689112 3.841325 4.350916 4.181574 4.978711 2.524885 2.482298 4.220295 3.757524 1.794163 0.000000 2.638653 9.182818 2.181125 3.278162 4.503519 4.696877 4.131133 4.412517 2.625442 3.040257 1.112089 2.155198 6.873520 7.387405 8.788644 8.091539 5.564808 7.047235 9.786690 8.655331 8.227226 9.506044 4.707981 5.782923 4.631228 4.738470 5.162952 4.884641 2.730245 2.497682 2.962066 3.389887 0.000000 2.865516 8.796872 2.123605 2.985574 4.227125 4.853681 4.611005 4.009365 3.384181 2.536057 1.106956 2.144634 6.508484 7.111704 8.481701 7.670288 5.180147 6.884740 9.527966 8.167139 8.109523 9.332883 5.079254 5.872305 4.871978 5.502174 4.627777 4.263847 3.703410 3.620192 2.813756 2.269519 1.781247 0.000000 3.227010 6.297495 2.074419 1.043299 2.155904 4.285532 3.464131 3.802960 2.823617 3.230831 2.420729 2.047723 4.042655 5.023607 6.271167 5.032084 2.595335 5.295095 7.512076 5.371777 6.693546 7.667300 5.041028 5.000618 3.037585 4.344191 4.807158 3.423834 2.678524 3.816006 4.146508 3.373362 3.383150 2.971130 0.000000 4.781556 4.159662 4.360981 2.555575 2.130993 5.814185 4.912322 5.451930 4.794355 5.342671 4.758359 3.947613 2.197046 3.571684 4.490518 2.789206 1.108531 4.432810 5.861610 2.997182 5.796795 6.392830 6.772673 6.176719 4.026716 5.608592 6.405706 4.690253 4.424852 5.883521 6.362767 5.389989 5.681121 5.216322 2.376916 0.000000 3.570177 4.505379 6.284676 3.695427 2.558077 8.792079 7.649374 8.427357 6.721049 7.581401 5.571718 4.029250 2.996237 2.180154 3.439933 4.265121 3.183542 1.092997 3.991636 5.646944 2.198063 3.475638 9.430416 9.505947 7.188610 8.179176 9.403207 8.038665 5.940655 7.435673 8.266062 7.504748 6.047789 5.944395 4.647820 4.285703 0.000000 8.575848 2.816738 10.461610 7.858561 6.478910 12.331071 11.175889 12.042720 10.772986 11.656749 10.185771 8.732099 4.486387 3.483525 2.184190 4.150890 5.907085 3.992043 1.093443 5.257808 3.475242 2.201937 13.208011 12.704297 10.350069 11.595404 12.999685 11.316235 9.983703 11.697749 12.560240 11.554928 10.837618 10.555126 8.448551 6.643402 5.084949 0.000000 8.167017 2.753084 7.996379 6.181817 5.326465 8.925955 8.195330 8.537111 8.412104 8.747399 8.431943 7.536806 3.361894 4.343283 4.031015 2.153060 4.038169 5.730196 5.192042 1.105866 6.593034 6.374106 9.994795 8.955445 7.141777 8.773318 9.311190 7.545149 8.054143 9.524689 9.837895 8.639848 9.393291 8.733148 6.069414 3.740130 6.268805 5.379840 0.000000 7.051804 3.397124 6.438795 4.877809 4.254375 7.213443 6.432652 6.951488 6.727744 7.223039 7.027442 6.269076 2.852579 4.214978 4.415929 2.147315 2.951820 5.508803 5.769980 1.102154 6.635400 6.747258 8.275554 7.251802 5.369337 6.987559 7.789653 6.004597 6.398412 7.843628 8.293599 7.259538 7.957483 7.445219 4.610340 2.322847 5.785610 6.212599 1.789410 0.000000 8.154677 2.757697 7.929884 6.180131 5.319913 8.642037 7.711327 8.562396 8.027968 8.837779 8.448536 7.532204 3.359441 4.342887 4.034146 2.153344 4.035727 5.730053 5.197667 1.105943 6.595575 6.379063 9.680426 8.624600 6.646027 8.085652 9.438322 7.657598 7.536887 9.117661 9.872622 8.949262 9.292016 8.961014 6.070851 3.745678 6.266564 5.387498 1.780541 1.789152 0.000000 5.679344 5.269450 8.767414 6.217961 5.071284 11.296692 10.104447 10.952937 9.149214 10.063014 7.935956 6.403306 4.799803 3.418741 3.861613 5.686233 5.484796 2.170114 3.454411 7.178226 1.095459 2.177616 11.907608 12.006529 9.643988 10.553020 11.920974 10.560502 8.300792 9.787523 10.695272 9.945431 8.279097 8.243101 7.177235 6.585584 2.529532 4.369315 7.652377 7.624148 7.654814 0.000000 7.881893 4.662255 10.547864 7.894059 6.568697 12.821333 11.608407 12.504772 10.888481 11.824224 9.935356 8.396257 5.343314 3.916522 3.387187 5.648647 6.502330 3.458785 2.171811 7.035769 2.182744 1.095478 13.558967 13.383245 10.967819 12.024766 13.481116 11.947379 10.027771 11.656720 12.583708 11.698965 10.405892 10.263249 8.717602 7.488100 4.371296 2.533176 7.316870 7.791368 7.323087 2.495961 0.000000 0.5406801 0.1147815 0.0988257 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= 249 249 249 249 249 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15225 NPrTT= 77553 LenC2= 12475 LenP2D= 38705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.55D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 250 250 250 251 251 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -973.391428091538 -973.339081714829 0.052346376709 -973.675901727402 -0.336820012573 -973.721282063754 -0.045380336352 -973.795091690760 -0.073809627006 -973.798241267011 -0.003149576251 -973.798716132176 -0.000474865165 -973.798834656797 -0.000118524620 -973.798874636469 -0.000039979672 -973.799139124823 -0.000264488354 -973.799141749220 -0.000002624397 -973.799140277637 0.000001471582 -973.799143096805 -0.000002819168 -973.799143190135 -0.000000093330 -973.799143196862 -0.000000006727 -973.799143197075 -0.000000000213 -973.799143197126 -0.000000000051 -973.799143197123 0.000000000003 -973.799143197 18 9.696378371800e+02 -5.645101806951e+03 2.013520595757e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227712 IEndB= 227712 NGot= 402653184 MDV= 402511019 LenX= 402511019 LenY= 402441934 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. -1.64719479e+00 -1.15282405e+00 -1.25563316e+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 8 8 7 7 7 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 1 1 1 1 0.035558765 0.046347660 0.041707084 0.000334385 0.001354081 0.001692339 -0.008654728 0.000762152 0.014407925 -0.008061324 0.004175113 0.002590676 -0.000023152 0.003326996 0.006202890 -0.003709141 0.000361761 -0.005404351 0.002129717 0.005819536 -0.003927266 -0.003973812 -0.006415804 0.000557324 0.011330805 -0.004614831 -0.006366913 0.007560690 -0.006600193 -0.006970324 0.000130431 -0.006120868 -0.006082602 -0.028542320 -0.044330426 -0.036779581 -0.008842761 0.004003920 0.007715336 0.005956446 -0.005129619 -0.008584831 -0.000669885 0.001453000 0.002065928 0.011505076 -0.002486237 -0.007801052 0.015067087 -0.001306049 -0.007167692 -0.015757524 0.001441428 0.007769985 0.001106503 -0.005403145 -0.007328845 -0.005165809 -0.012012897 -0.013243747 0.002570017 0.006757588 0.007645938 0.006885273 0.008387880 0.008134532 -0.000327881 0.000943106 0.002243003 -0.000126772 -0.000254666 -0.000731699 0.000345840 -0.000930532 0.001664986 -0.000325265 0.001430819 0.000609730 -0.001377819 -0.000425466 0.001022195 0.001255433 0.001169689 0.001087475 -0.002996299 -0.001904404 0.001127399 -0.003076961 -0.000851940 0.004124059 -0.001572652 0.004190891 0.001995781 0.000044286 0.003109842 -0.000390516 0.000979017 0.001124856 -0.002784505 -0.000693860 0.001473050 -0.004753454 -0.004809126 0.001433720 0.002213426 -0.007541287 -0.003037162 -0.000276818 0.000391867 -0.000336321 -0.000639803 0.005581977 -0.000518362 -0.002761089 -0.000304605 0.002135976 0.002803167 -0.002237152 -0.002859595 -0.000062135 -0.003008305 -0.000304184 -0.002124791 -0.000412735 0.002526046 0.003404554 0.003477563 0.002113589 0.001396281 0.046347660 0.009817396 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -973.811201470621 -973.811219044316 -0.000017573696 -973.811219025393 0.000000018923 -973.811219056401 -0.000000031008 -973.811219062043 -0.000000005642 -973.811219063063 -0.000000001020 -973.811219063139 -0.000000000076 -973.811219063169 -0.000000000030 -973.811219063 8 9.690549494244e+02 -5.642167075738e+03 2.012270787861e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227712 IEndB= 227712 NGot= 402653184 MDV= 402511019 LenX= 402511019 LenY= 402441934 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.822813 -18.731470 -14.050561 -14.036801 -14.013494 -9.996469 -9.973418 -9.955516 -9.946709 -9.936376 -9.933212 -9.931180 -9.921400 -9.915248 -9.911129 -9.907570 -9.904780 -9.904691 -9.903886 -9.903869 -9.897069 -9.896126 -1.010921 -0.956683 -0.911597 -0.860125 -0.786610 -0.771692 -0.740615 -0.729112 -0.698727 -0.693910 -0.669329 -0.658424 -0.636402 -0.597369 -0.575540 -0.569808 -0.553610 -0.536957 -0.529133 -0.506629 -0.504530 -0.483679 -0.461611 -0.449283 -0.436195 -0.433292 -0.418773 -0.415170 -0.413950 -0.405269 -0.400717 -0.386419 -0.384024 -0.378199 -0.376338 -0.369297 -0.367114 -0.365861 -0.357212 -0.356355 -0.346085 -0.338833 -0.331830 -0.317130 -0.314272 -0.306378 -0.300760 -0.295602 -0.292920 -0.288504 -0.285746 -0.265115 -0.234922 -0.217596 -0.209119 -0.204301 -0.185052 -0.182333 -0.075723 -0.041228 -0.020374 -0.006594 0.044491 0.059045 0.063423 0.069455 0.082250 0.085623 0.088319 0.091512 0.099116 0.105976 0.115379 0.118434 0.121129 0.125290 0.126513 0.134391 0.140608 0.142969 0.145423 0.149456 0.154747 0.159789 0.164550 0.169142 0.169744 0.172747 0.176656 0.187376 0.189107 0.192764 0.198380 0.203884 0.205236 0.212685 0.216490 0.223240 0.229415 0.232294 0.238802 0.243010 0.243785 0.259190 0.267140 0.277751 0.277991 0.279417 0.283401 0.291256 0.296814 0.304350 0.311899 0.316708 0.323410 0.326232 0.329237 0.334839 0.339531 0.342820 0.347473 0.349550 0.357306 0.363913 0.368576 0.370877 0.373923 0.381156 0.384190 0.397718 0.398114 0.405794 0.406961 0.414681 0.417831 0.421164 0.438214 0.443189 0.449663 0.457612 0.464088 0.468786 0.482069 0.485407 0.493076 0.497536 0.500842 0.513457 0.530637 0.534390 0.541917 0.560049 0.574748 0.593725 0.597665 0.618442 0.627598 0.641036 0.644568 0.678161 0.694584 0.707408 0.718547 0.725382 0.754689 0.766620 0.790072 0.805389 0.813431 0.825036 0.841502 0.845581 0.853750 0.859440 0.872666 0.888105 0.905200 0.919768 0.932710 0.945743 0.947717 0.957323 0.973981 0.979023 0.983581 0.998970 1.021131 1.028830 1.051248 1.054575 1.066823 1.091395 1.095174 1.107840 1.113420 1.119318 1.137285 1.142664 1.147426 1.154673 1.161968 1.174099 1.192321 1.213575 1.236724 1.244581 1.256443 1.279156 1.321359 1.341277 1.363571 1.389194 1.442473 1.467690 1.539470 1.567099 1.699626 1.753817 22.294910 22.422969 22.481218 22.481734 22.559626 22.565781 22.572353 22.578800 22.598417 22.622820 22.629264 22.655880 22.660840 22.664249 22.684497 22.746085 22.794618 31.431708 31.531970 31.546971 41.530765 41.560404 29.115782 29.117544 22.044523 22.046574 22.049439 15.957279 15.955666 15.953244 15.953329 15.956162 15.958553 15.958283 15.952761 15.955471 15.952196 15.954885 15.957847 15.957787 15.958351 15.956601 15.955889 15.954869 2.474248 2.244939 2.408968 1.721624 1.881225 1.641117 1.614588 1.604764 1.547915 1.437524 1.673150 1.643591 1.632555 1.692050 1.408809 1.541685 1.684354 1.560888 1.526168 1.622123 1.250147 1.398897 1.220426 1.449366 1.390602 1.197275 1.224138 1.292574 1.185665 1.186644 1.153095 1.301341 1.299233 1.422996 1.374515 1.215543 1.175163 1.351089 1.506712 1.321591 1.843364 1.692447 1.945605 1.125140 1.461112 1.514942 1.259463 1.146538 1.688065 1.378491 1.359013 1.567784 1.815650 1.431257 1.370995 2.173868 1.952889 1.698516 1.839759 1.504556 1.624881 2.151562 1.645719 1.296047 1.503702 1.506683 1.237913 1.754778 1.395156 1.099946 1.526867 1.253027 1.078776 1.348816 1.272580 1.826142 1.697663 1.663123 1.262638 1.224431 1.060223 1.197888 1.439023 1.391539 1.582859 1.407262 1.051704 1.920523 1.494630 1.225069 1.355131 1.373068 1.302765 1.232651 1.146499 1.439928 1.484025 1.802609 1.461761 1.356241 1.702034 1.436646 1.511436 1.267793 1.462673 1.319744 1.274901 1.483623 1.396054 1.379206 2.008718 1.486065 1.588187 1.463804 1.778652 1.661816 1.577037 1.516443 1.544235 1.832828 1.472167 2.179883 1.571300 1.768965 1.895754 1.910514 1.824729 1.877481 1.932674 2.667358 1.959770 2.038309 1.691816 1.902299 2.187758 2.115890 2.056400 2.152173 2.028128 1.715905 2.014800 2.363247 1.668923 2.329780 2.145533 2.100434 2.102024 3.249633 2.472541 2.308569 1.633228 2.543276 2.059579 2.246848 2.399210 2.277954 2.502064 2.295241 2.119844 2.307328 2.633669 2.308940 2.861629 2.506684 2.339986 2.657715 2.430592 2.505753 2.726353 2.427643 2.570746 2.561541 2.824161 2.711648 2.936123 2.768384 2.704232 2.887920 2.869917 2.924727 2.976752 2.931371 2.882639 2.852716 2.851970 3.045971 2.811548 2.734974 2.555858 2.660870 2.919530 2.719296 2.608378 2.616432 2.843201 2.663937 2.818154 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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AuxInfo=1/0/N:20,6,21,22,7,8,18,19,9,10,17,11,16,14,13,15,12,5,4,3,1,2/E:(5,6)(9,10)/CRV:3.3,4.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1/rA:43O1ONNN2CCCCCCC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s3s7;s3s8;s3;s1s4s11;;s13;s2s14;s2s13;s5s13;s14;s15;s16;s18;s19s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s17;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000215522 EM64L-G09RevD.01 23-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H21N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.20079999999984 0 1 AuxInfo=1/0/N:20,6,21,22,7,8,18,19,9,10,17,11,16,14,13,15,12,5,4,3,1,2/E:(5,6)(9,10)/CRV:3.3,4.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1/rA:43O1ONNN2CCCCCCC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s3s7;s3s8;s3;s1s4s11;;s13;s2s14;s2s13;s5s13;s14;s15;s16;s18;s19s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s17;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19657.inp" -scrdir="/scratch/" chk=000215522-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 000215522 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 16 16 14 14 14 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 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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 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 (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| 0.000313 0.000055 0.101137 0.026267 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.419814e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1687.0300858897 262 612 262 80 80 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 43 43 43 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 0 278.20079999999984 AuxInfo=1/0/N:20,6,21,22,7,8,18,19,9,10,17,11,16,14,13,15,12,5,4,3,1,2/E:(5,6)(9,10)/CRV:3.3,4.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1/rA:43O1ONNN2CCCCCCC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s3s7;s3s8;s3;s1s4s11;;s13;s2s14;s2s13;s5s13;s14;s15;s16;s18;s19s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s17;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.351942 0.000000 3.691551 8.355057 0.000000 2.365691 5.966031 2.671583 0.000000 2.864709 4.701046 4.033155 1.382842 0.000000 6.550030 9.887932 2.945756 5.184078 6.353285 0.000000 5.637810 8.835288 2.502709 4.246533 5.307184 1.546259 0.000000 6.141948 9.605848 2.496068 4.737062 5.957738 1.546076 2.536276 0.000000 4.264803 8.667574 1.492647 3.350714 4.557425 2.541976 1.541267 2.937190 0.000000 4.901792 9.442161 1.490397 3.948741 5.292096 2.541813 2.941564 1.541545 2.469789 0.000000 2.463085 8.390817 1.484839 2.426297 3.743678 4.364350 3.829481 3.840221 2.465510 2.487296 0.000000 1.258897 7.121729 2.528681 1.392572 2.422021 5.390961 4.532127 4.941920 3.249565 3.793960 1.545947 0.000000 5.154715 2.316385 6.096850 3.650632 2.400270 7.887000 6.826429 7.557273 6.481897 7.238558 6.075190 4.821331 0.000000 5.257813 2.325231 7.003548 4.378987 2.997303 9.059416 7.927720 8.727759 7.385824 8.226959 6.707049 5.274985 1.466374 0.000000 6.675652 1.419676 8.295697 5.719599 4.351352 10.168804 9.041844 9.862889 8.636900 9.481298 8.087528 6.680533 2.310520 1.420898 0.000000 6.523537 1.417663 7.077906 4.838760 3.708705 8.504809 7.503976 8.213104 7.406254 8.116128 7.248039 6.100679 1.395842 2.298253 2.268738 0.000000 4.177628 3.716255 4.654592 2.304226 1.321664 6.515252 5.499135 6.150188 5.104287 5.792824 4.716231 3.596115 1.449640 2.612547 3.722982 2.534801 0.000000 4.634151 3.652423 7.091011 4.439171 3.139430 9.443938 8.281091 9.096043 7.494429 8.372781 6.510472 4.982650 2.660218 1.416682 2.445702 3.702107 3.342620 0.000000 7.492495 2.510544 9.496163 6.865830 5.483143 11.481897 10.317284 11.178500 9.828205 10.715568 9.156784 7.684271 3.666694 2.493950 1.400016 3.629435 5.030037 2.898684 0.000000 7.459576 2.457764 7.304474 5.462879 4.596566 8.249141 7.388151 7.993702 7.587049 8.173181 7.751025 6.826245 2.658060 3.780719 3.655434 1.492240 3.283481 5.170426 4.933223 0.000000 5.702155 4.174400 8.441616 5.809149 4.540218 10.833355 9.642979 10.495306 8.820053 9.729982 7.769271 6.227292 3.860924 2.423045 2.766357 4.640556 4.724338 1.412651 2.473661 6.131741 0.000000 7.039519 3.741428 9.534000 6.873950 5.528666 11.763034 10.566037 11.443248 9.883967 10.802115 8.986456 7.457354 4.250151 2.821239 2.386803 4.616083 5.412172 2.476363 1.415247 6.038800 1.423558 0.000000 6.879982 10.843717 3.373910 5.845115 7.086723 1.109607 2.181519 2.180883 2.831708 2.827168 4.614818 5.813657 8.782926 9.882340 11.045113 9.479156 7.389712 10.155440 12.325352 9.294562 11.522052 12.521096 0.000000 7.516133 10.150221 3.942953 5.956899 7.019543 1.106063 2.193633 2.193398 3.505141 3.505251 5.400116 6.329110 8.298726 9.557873 10.570205 8.754590 6.997169 10.073572 11.916697 8.316166 11.470198 12.310222 1.780124 0.000000 5.667020 7.907847 2.786337 3.894066 4.772244 2.183279 1.108082 2.827885 2.172422 3.368440 4.112934 4.514312 6.000914 7.197907 8.226228 6.555971 4.731796 7.706560 9.540739 6.340753 9.083451 9.904641 3.094999 2.502485 0.000000 6.250746 9.308742 3.450837 5.018227 5.975763 2.197214 1.106486 3.504363 2.172724 3.935681 4.629980 5.253658 7.391148 8.445807 9.516989 8.026151 6.150970 8.787387 10.758813 7.898582 10.105464 11.004621 2.498830 2.560682 1.784124 0.000000 7.024428 10.536025 3.446634 5.724783 6.950621 2.196694 3.504544 1.106563 3.936153 2.174532 4.650794 5.858229 8.524224 9.706364 10.826310 9.138501 7.130797 10.077988 12.146329 8.849211 11.473215 12.420800 2.501056 2.556242 3.847118 4.359473 0.000000 6.179981 8.792956 2.767139 4.435833 5.508021 2.182411 2.820515 1.107721 3.350026 2.169405 4.110587 4.932159 6.849714 8.101654 9.154243 7.387000 5.499012 8.606349 10.500768 7.064221 10.015506 10.869661 3.094412 2.506426 2.660885 3.843550 1.786174 0.000000 3.759829 8.011342 2.117418 2.941491 3.959276 3.506071 2.189491 3.933580 1.105927 3.412548 2.631961 2.887947 5.851401 6.645384 7.894813 6.830082 4.564763 6.698492 9.032503 7.151514 7.983807 9.045040 3.847811 4.353332 2.486189 2.529432 4.978106 4.161278 0.000000 4.627720 9.694227 2.153641 4.218705 5.452536 2.835197 2.184645 3.366767 1.119141 2.762747 2.774536 3.795846 7.487807 8.300020 9.586438 8.464769 6.123537 8.280781 10.727337 8.691475 9.556733 10.687092 2.669832 3.849173 3.095225 2.480843 4.180944 4.050885 1.791054 0.000000 5.258478 10.429203 2.159313 4.737509 6.115588 2.828281 3.366515 2.182220 2.768069 1.119299 2.806662 4.302879 8.187245 9.097801 10.394827 9.125145 6.740202 9.128063 11.589994 9.233499 10.449567 11.588486 2.657176 3.841096 4.062939 4.172805 2.482556 3.091627 3.763317 2.589252 0.000000 4.912559 9.386882 2.115097 4.013665 5.294758 3.503988 3.938100 2.186388 3.412770 1.105870 2.669156 3.860443 7.207999 8.159950 9.404506 8.089658 5.799960 8.287401 10.616670 8.178082 9.622011 10.689113 3.841325 4.350916 4.181574 4.978711 2.524885 2.482297 4.220295 3.757524 1.794164 0.000000 2.638653 9.182818 2.181125 3.278162 4.503519 4.696877 4.131133 4.412516 2.625443 3.040257 1.112090 2.155199 6.873520 7.387404 8.788643 8.091540 5.564808 7.047235 9.786691 8.655331 8.227225 9.506045 4.707981 5.782923 4.631228 4.738470 5.162952 4.884641 2.730244 2.497682 2.962066 3.389888 0.000000 2.865516 8.796872 2.123604 2.985574 4.227125 4.853681 4.611004 4.009364 3.384181 2.536057 1.106956 2.144634 6.508484 7.111704 8.481700 7.670288 5.180147 6.884740 9.527966 8.167139 8.109523 9.332884 5.079253 5.872304 4.871977 5.502174 4.627776 4.263847 3.703409 3.620191 2.813756 2.269520 1.781246 0.000000 3.227010 6.297496 2.074419 1.043299 2.155903 4.285532 3.464131 3.802960 2.823617 3.230831 2.420728 2.047722 4.042655 5.023606 6.271167 5.032085 2.595335 5.295095 7.512076 5.371777 6.693545 7.667300 5.041028 5.000618 3.037585 4.344192 4.807158 3.423835 2.678524 3.816006 4.146508 3.373362 3.383149 2.971130 0.000000 4.781556 4.159663 4.360981 2.555575 2.130993 5.814185 4.912322 5.451929 4.794355 5.342670 4.758359 3.947612 2.197046 3.571684 4.490519 2.789206 1.108530 4.432811 5.861611 2.997182 5.796796 6.392831 6.772673 6.176719 4.026716 5.608593 6.405706 4.690253 4.424852 5.883520 6.362767 5.389989 5.681121 5.216322 2.376916 0.000000 3.570177 4.505379 6.284676 3.695426 2.558077 8.792080 7.649373 8.427357 6.721049 7.581401 5.571718 4.029250 2.996237 2.180154 3.439932 4.265121 3.183542 1.092997 3.991636 5.646944 2.198063 3.475638 9.430416 9.505946 7.188610 8.179176 9.403207 8.038665 5.940655 7.435673 8.266062 7.504748 6.047789 5.944395 4.647820 4.285703 0.000000 8.575849 2.816738 10.461610 7.858562 6.478910 12.331072 11.175889 12.042720 10.772986 11.656749 10.185771 8.732099 4.486387 3.483526 2.184191 4.150890 5.907086 3.992043 1.093443 5.257808 3.475242 2.201938 13.208012 12.704297 10.350070 11.595405 12.999685 11.316235 9.983704 11.697750 12.560241 11.554928 10.837618 10.555127 8.448551 6.643402 5.084949 0.000000 8.167017 2.753085 7.996380 6.181817 5.326465 8.925956 8.195329 8.537110 8.412104 8.747399 8.431943 7.536806 3.361894 4.343284 4.031016 2.153060 4.038169 5.730197 5.192042 1.105867 6.593034 6.374107 9.994795 8.955445 7.141778 8.773318 9.311190 7.545149 8.054144 9.524689 9.837895 8.639848 9.393291 8.733148 6.069415 3.740130 6.268805 5.379841 0.000000 7.051805 3.397124 6.438796 4.877809 4.254375 7.213443 6.432652 6.951488 6.727744 7.223039 7.027441 6.269076 2.852579 4.214978 4.415929 2.147315 2.951820 5.508803 5.769980 1.102153 6.635400 6.747259 8.275554 7.251802 5.369338 6.987559 7.789654 6.004597 6.398412 7.843628 8.293599 7.259538 7.957483 7.445220 4.610340 2.322848 5.785610 6.212599 1.789410 0.000000 8.154677 2.757698 7.929884 6.180131 5.319913 8.642037 7.711327 8.562395 8.027968 8.837778 8.448535 7.532204 3.359440 4.342886 4.034146 2.153344 4.035727 5.730054 5.197667 1.105943 6.595575 6.379064 9.680426 8.624600 6.646027 8.085652 9.438322 7.657598 7.536887 9.117660 9.872622 8.949262 9.292015 8.961014 6.070851 3.745678 6.266564 5.387498 1.780542 1.789152 0.000000 5.679345 5.269450 8.767414 6.217961 5.071284 11.296693 10.104447 10.952937 9.149214 10.063014 7.935956 6.403306 4.799803 3.418741 3.861612 5.686233 5.484796 2.170113 3.454412 7.178226 1.095458 2.177615 11.907608 12.006529 9.643989 10.553020 11.920974 10.560502 8.300792 9.787523 10.695273 9.945431 8.279097 8.243102 7.177235 6.585585 2.529532 4.369315 7.652377 7.624148 7.654814 0.000000 7.881893 4.662255 10.547865 7.894059 6.568697 12.821334 11.608406 12.504772 10.888481 11.824224 9.935355 8.396257 5.343314 3.916522 3.387187 5.648647 6.502330 3.458785 2.171811 7.035770 2.182744 1.095478 13.558967 13.383245 10.967819 12.024766 13.481117 11.947380 10.027772 11.656720 12.583708 11.698966 10.405893 10.263250 8.717603 7.488100 4.371296 2.533176 7.316870 7.791368 7.323087 2.495961 0.000000 C17H21N3O2 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 0 278.20079999999984 AuxInfo=1/0/N:20,6,21,22,7,8,18,19,9,10,17,11,16,14,13,15,12,5,4,3,1,2/E:(5,6)(9,10)/CRV:3.3,4.3,7.3,8.3,11.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1/rA:43O1ONNN2CCCCCCC3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s3s7;s3s8;s3;s1s4s11;;s13;s2s14;s2s13;s5s13;s14;s15;s16;s18;s19s21;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s17;s18;s19;s20;s20;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5406800 0.1147815 0.0988257 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= 15225 NPrTT= 77553 LenC2= 12475 LenP2D= 38705. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.55D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 250 250 250 251 251 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -973.414904795750 -972.834739043204 0.580165752546 -973.456453181420 -0.621714138216 -973.721365062285 -0.264911880865 -973.783603017652 -0.062237955367 -973.807877575838 -0.024274558186 -973.810809269416 -0.002931693578 -973.810956078994 -0.000146809578 -973.811038399329 -0.000082320335 -973.811052523575 -0.000014124245 -973.811158209709 -0.000105686135 -973.811158532995 -0.000000323285 -973.811157413009 0.000001119986 -973.811162492065 -0.000005079056 -973.811162729445 -0.000000237380 -973.811162741363 -0.000000011918 -973.811162742209 -0.000000000846 -973.811162742331 -0.000000000122 -973.811162742351 -0.000000000020 -973.811162742 19 9.690552997863e+02 -5.642167940842e+03 2.012271392424e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228148 IEndB= 228148 NGot= 402653184 MDV= 402510583 LenX= 402510583 LenY= 402441498 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652488 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= 690000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 6.39D+02 1.64D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 2.86D+02 3.43D+00. 129 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 1.48D+00 1.02D-01. 129 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 3.50D-04 1.42D-03. 80 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 6.24D-08 2.36D-05. 11 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 5.92D-12 2.78D-07. 2 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 1.60D-15 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 609 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.221 13.205 251.183 9.872 -5.836 125.644 508.677 88.891 569.881 16.310 -22.402 199.764 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5039.500S 2017-11-23T20:32:46.000+01:00 -18.82281 -18.73146 -14.05056 -14.03679 -14.01349 -9.99646 -9.97341 -9.95551 -9.94669 -9.93637 -9.93321 -9.93118 -9.92139 -9.91525 -9.91113 -9.90756 -9.90478 -9.90469 -9.90389 -9.90386 -9.89706 -9.89612 -1.01092 -0.95668 -0.91159 -0.86012 -0.78660 -0.77168 -0.74061 -0.72911 -0.69872 -0.69391 -0.66933 -0.65842 -0.63640 -0.59737 -0.57554 -0.56981 -0.55361 -0.53695 -0.52913 -0.50663 -0.50453 -0.48367 -0.46161 -0.44928 -0.43619 -0.43329 -0.41877 -0.41517 -0.41395 -0.40526 -0.40071 -0.38642 -0.38402 -0.37820 -0.37633 -0.36929 -0.36711 -0.36586 -0.35721 -0.35635 -0.34608 -0.33883 -0.33183 -0.31713 -0.31427 -0.30637 -0.30075 -0.29560 -0.29292 -0.28850 -0.28575 -0.26511 -0.23492 -0.21759 -0.20912 -0.20429 -0.18505 -0.18233 -0.07572 -0.04122 -0.02037 -0.00659 0.04451 0.05906 0.06343 0.06946 0.08225 0.08563 0.08832 0.09152 0.09913 0.10597 0.11538 0.11844 0.12114 0.12529 0.12653 0.13440 0.14061 0.14297 0.14543 0.14946 0.15475 0.15979 0.16455 0.16915 0.16976 0.17275 0.17667 0.18738 0.18911 0.19277 0.19839 0.20389 0.20526 0.21271 0.21651 0.22326 0.22943 0.23234 0.23881 0.24303 0.24380 0.25922 0.26713 0.27777 0.27804 0.27943 0.28340 0.29127 0.29683 0.30439 0.31191 0.31673 0.32344 0.32624 0.32927 0.33484 0.33953 0.34285 0.34749 0.34957 0.35734 0.36392 0.36859 0.37089 0.37393 0.38117 0.38422 0.39773 0.39812 0.40580 0.40697 0.41468 0.41784 0.42117 0.43823 0.44319 0.44968 0.45763 0.46410 0.46882 0.48206 0.48542 0.49308 0.49756 0.50087 0.51346 0.53064 0.53439 0.54192 0.56006 0.57474 0.59373 0.59766 0.61845 0.62761 0.64100 0.64458 0.67815 0.69458 0.70741 0.71854 0.72540 0.75470 0.76661 0.79008 0.80541 0.81344 0.82504 0.84152 0.84559 0.85375 0.85945 0.87267 0.88812 0.90519 0.91978 0.93272 0.94575 0.94772 0.95733 0.97401 0.97903 0.98359 0.99897 1.02115 1.02883 1.05125 1.05458 1.06679 1.09140 1.09517 1.10783 1.11344 1.11933 1.13732 1.14267 1.14742 1.15467 1.16197 1.17409 1.19234 1.21357 1.23672 1.24458 1.25648 1.27917 1.32137 1.34129 1.36356 1.38919 1.44247 1.46768 1.53949 1.56712 1.69961 1.75383 22.29492 22.42298 22.48123 22.48173 22.55963 22.56578 22.57236 22.57880 22.59842 22.62283 22.62927 22.65588 22.66084 22.66426 22.68450 22.74609 22.79462 31.43171 31.53198 31.54698 41.53077 41.56042 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 O O N N N 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 H H H H -0.225408 -0.265214 -0.145713 -0.375972 0.045175 -0.398781 -0.390218 -0.389234 -0.373390 -0.364870 -0.446798 0.174517 0.167184 0.156751 0.163923 0.223544 -0.388093 -0.361380 -0.360203 -0.776548 -0.250814 -0.212939 0.194991 0.219713 0.196437 0.204982 0.200944 0.199786 0.234023 0.193324 0.183704 0.217849 0.232410 0.244496 0.334033 0.196497 0.307915 0.249039 0.251705 0.225848 0.251559 0.228242 0.226985 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 O O N N N C C C C C C C C C C C C C C C C C -0.225408 -0.265214 -0.145713 -0.041939 0.045175 0.015923 0.011200 0.011496 0.053956 0.036683 0.030108 0.174517 0.167184 0.156751 0.163923 0.223544 -0.191596 -0.053465 -0.111163 -0.047436 -0.022572 0.014047 0.00000 -1.78802938e+00 1.94839928e+00 -1.63771254e-01 3.18220525e+02 1.32047895e+01 2.51183175e+02 9.87244816e+00 -5.83606988e+00 1.25643538e+02 -5.8454 -3.7847 -0.0003 0.0007 0.0009 2.6454 16.9057 27.7344 36.5217 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.8632 27.7149 36.5039 56.2331 68.7898 78.1792 92.7341 123.8535 125.1186 143.4324 192.2802 206.3568 226.9494 237.7624 273.9420 279.0303 303.3598 318.8804 321.8196 359.9912 380.0370 407.7641 420.0277 438.1474 449.3286 475.3359 480.5456 534.1017 556.1059 564.4799 589.3191 603.9286 645.1019 648.6299 673.6915 748.3804 759.0087 765.9945 770.5584 800.6415 827.4081 829.2123 853.5039 856.4432 874.3534 894.9552 898.6655 919.9223 951.4863 953.6238 954.5538 977.6963 994.7632 996.3921 1004.0221 1021.6852 1040.1846 1047.6484 1070.1419 1078.5325 1090.0257 1108.6945 1118.5889 1141.9117 1148.1549 1153.5192 1157.6985 1167.8539 1175.6793 1184.1619 1235.1790 1254.0365 1263.3252 1273.5027 1278.7908 1291.8852 1315.5519 1325.6892 1333.6349 1340.3274 1349.7102 1361.0825 1376.5562 1387.7449 1404.2623 1411.5597 1438.1707 1448.8638 1451.2419 1453.1794 1460.6509 1462.6320 1466.4740 1469.7615 1470.3019 1479.7014 1488.4917 1553.7771 1594.0730 1621.8276 1627.1914 1646.9091 2865.9186 2873.1457 2943.6815 2973.5395 2974.0449 2982.6787 2982.8956 2984.9474 3026.7336 3031.3722 3032.6784 3040.5454 3046.3879 3055.7806 3057.8706 3102.2138 3134.8338 3153.7492 3173.6962 3181.9945 3217.1418 4.7523 4.7527 3.1460 5.0040 3.8745 5.1940 1.1103 3.4200 3.5106 5.2861 5.0483 3.1162 2.8909 1.8984 4.8769 3.2410 4.5110 4.3519 2.0887 5.2303 2.5260 2.9910 5.0114 3.2906 2.8489 2.9679 4.3422 4.5980 3.0567 4.2276 3.2938 3.8859 4.5827 5.6493 5.0334 5.0038 3.0913 1.5275 3.8370 1.4610 1.2071 4.1120 2.7652 1.4149 1.3575 2.4043 4.0684 1.5245 3.8510 1.3592 1.3753 2.0419 2.4697 1.3034 2.2235 2.3861 1.4665 2.1485 5.1043 1.4648 2.5813 2.6061 2.6909 1.8755 1.6429 1.6841 1.9684 1.8118 1.7363 1.3079 3.3075 1.3589 1.2770 1.2780 1.4906 1.3444 1.4524 1.4441 1.3292 1.4219 1.4838 1.4203 1.5275 2.2792 2.2201 2.4389 2.6521 1.0921 1.0437 1.0936 1.0874 1.3900 1.1893 1.2217 1.4164 1.3077 1.7613 7.1366 7.2110 6.6457 8.1062 9.8458 1.0707 1.0696 1.0655 1.0852 1.0635 1.0400 1.0598 1.0620 1.0901 1.0918 1.0929 1.0949 1.1022 1.1039 1.0978 1.0974 1.0863 1.0920 1.0965 1.0980 1.0759 0.0008 0.0022 0.0025 0.0093 0.0108 0.0187 0.0056 0.0309 0.0324 0.0641 0.1100 0.0782 0.0877 0.0632 0.2156 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