Gaussian 09 GINC-KIMIK2065 CBGUSER 000030879 EM64L-G09RevD.01 30-Apr-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 273.62969999999984 0 1 AuxInfo=1/0/N:11,8,9,12,6,16,17,18,19,7,10,13,5,15,20,14,1,4,3,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,14.3,15.3,16.3,19.1/rA:42ClOO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s4;s5;s10;s2s12;s2s3;s14;s15;s15;s16;s17;s1s18s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8725.inp" -scrdir="/scratch/" chk=000030879.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 000030879 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 35 16 16 14 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 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 0 0 2 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 13 14 14 5 7 10 6 11 21 8 22 23 9 24 25 9 26 27 28 29 12 30 31 32 33 34 13 35 36 37 38 15 16 17 18 39 19 40 20 41 20 42 1.7207 1.421 1.362 1.2213 1.4813 1.4737 1.4659 1.5422 1.5354 1.099 1.5231 1.0968 1.0982 1.5269 1.0927 1.098 1.5206 1.0968 1.0955 1.0976 1.096 1.5253 1.0972 1.0948 1.0942 1.096 1.0958 1.5227 1.0944 1.0992 1.095 1.0958 1.4848 1.3799 1.3797 1.3948 1.086 1.395 1.0858 1.395 1.087 1.3948 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 5 5 7 4 4 4 6 6 11 5 5 5 8 8 22 4 4 4 9 9 24 6 6 6 9 9 26 7 7 7 8 8 28 4 4 4 12 12 30 5 5 5 32 32 33 10 10 10 13 13 35 2 2 2 12 12 37 2 2 3 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 1 1 18 2 4 4 4 5 5 5 5 5 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 7 10 10 6 11 21 11 21 21 8 22 23 22 23 23 9 24 25 24 25 25 9 26 27 26 27 27 8 28 29 28 29 29 12 30 31 30 31 31 32 33 34 33 34 34 13 35 36 35 36 36 12 37 38 37 38 38 3 15 15 16 17 17 18 39 39 19 40 40 20 41 41 20 42 42 18 19 19 116.0838 111.1663 112.5226 109.132 110.3087 112.6752 109.4896 108.1265 108.245 107.8683 111.9341 110.0269 109.8826 108.9076 109.1769 106.7692 111.8092 112.3097 110.8141 104.5584 109.6308 107.4517 110.1715 109.5989 110.0891 109.6873 110.1103 107.1314 110.986 109.6955 109.8334 109.6128 109.6661 106.9605 110.3053 111.4106 111.1305 109.8756 106.7694 107.1988 111.9102 110.687 111.3911 106.4869 108.4847 107.6623 111.5245 114.0404 108.0422 111.4429 107.8381 103.3951 108.8654 110.6632 108.2125 110.3363 110.2804 108.4576 125.9395 110.7909 123.2695 118.8706 118.9428 122.1865 118.9109 121.7673 119.3215 118.9103 122.5219 118.5625 119.9999 119.2027 120.7973 119.9996 119.2103 120.7897 119.9979 120.0093 119.9928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 13 13 7 7 7 10 10 10 5 5 5 10 10 10 5 5 5 7 7 7 4 4 4 11 11 11 21 21 21 4 4 4 6 6 6 21 21 21 5 5 5 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 4 4 4 30 30 30 31 31 31 10 10 10 35 35 35 36 36 36 2 2 3 3 14 14 17 17 14 14 16 16 15 15 39 39 15 15 40 40 16 16 41 41 17 17 42 42 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 14 14 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 12 37 38 3 15 6 11 21 6 11 21 9 24 25 9 24 25 12 30 31 12 30 31 8 22 23 8 22 23 8 22 23 32 33 34 32 33 34 32 33 34 9 26 27 9 26 27 9 26 27 8 28 29 8 28 29 8 28 29 7 28 29 7 28 29 7 28 29 13 35 36 13 35 36 13 35 36 2 37 38 2 37 38 2 37 38 16 17 16 17 18 39 18 39 19 40 19 40 20 41 20 41 20 42 20 42 1 19 1 19 1 18 1 18 -150.0036 -28.579 90.1261 0.0076 -179.9387 57.6742 178.6147 -61.3449 -179.5715 -58.6309 61.4094 -58.8693 -176.0531 63.7626 176.4435 59.2597 -60.9246 174.6684 -63.0239 56.4511 -61.4418 60.8658 -179.6592 -55.5952 -176.8332 65.8846 -179.2148 59.5472 -57.735 64.1788 -57.0591 -174.3413 70.5914 -170.7984 -51.0477 -167.2295 -48.6194 71.1313 -50.3793 68.2309 -172.0184 53.319 -67.4633 174.9456 175.2011 54.4188 -63.1723 -68.5664 170.6513 53.0602 56.4625 -64.8133 177.8972 178.2226 56.9469 -60.3426 -66.8414 171.8828 54.5933 -53.0914 68.2329 -174.6243 67.6378 -171.0378 -53.895 -174.7054 -53.3811 63.7617 -59.103 68.215 -177.4489 177.6905 -54.9915 59.3446 61.7576 -170.9244 -56.5883 179.367 57.7431 -62.0534 50.656 -70.9679 169.2356 -62.1649 176.2112 56.4147 -150.055 29.8913 29.997 -150.0567 179.9534 0.1725 0.0089 -179.7721 -179.9582 0.8952 -0.0137 -179.1603 0.0018 -179.9742 179.7882 -0.1878 0.0079 -179.794 179.1885 -0.6133 179.9163 -0.0074 -0.1081 179.9683 -179.9212 0.0025 -0.1225 179.8011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 252 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 42 42 42 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= 14196 NPrTT= 70610 LenC2= 11596 LenP2D= 36407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 7.04D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00131 0.00275 0.00333 0.00487 0.00595 0.00609 0.00703 0.00977 0.01754 0.01918 0.02124 0.02153 0.02160 0.02164 0.02191 0.02239 0.02255 0.02293 0.02317 0.02398 0.03137 0.03791 0.04009 0.04039 0.04438 0.04570 0.04828 0.04921 0.04943 0.05132 0.05265 0.05596 0.05615 0.05654 0.05701 0.05763 0.06024 0.06154 0.06282 0.07072 0.07905 0.07950 0.08118 0.08327 0.09001 0.09390 0.09492 0.10692 0.11245 0.12051 0.12164 0.12934 0.13613 0.14534 0.15532 0.15834 0.15963 0.15989 0.16001 0.16007 0.16043 0.16188 0.17542 0.20303 0.20615 0.21606 0.21738 0.21988 0.22480 0.23157 0.24013 0.24820 0.25070 0.26324 0.26723 0.27102 0.28223 0.29012 0.29104 0.29325 0.29806 0.29958 0.30829 0.31865 0.33794 0.33846 0.33884 0.33922 0.33950 0.34020 0.34041 0.34081 0.34110 0.34142 0.34158 0.34164 0.34195 0.34256 0.34321 0.34380 0.34431 0.34549 0.34774 0.35113 0.35150 0.35280 0.35484 0.35770 0.38714 0.41054 0.42598 0.43183 0.44160 0.46547 0.46825 0.48814 0.49826 0.55311 0.92531 RFO step: Lambda=-6.92214492D-09. 1 2 3 0.00685889 0.00001788 0.00000000 0.00001059 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 3.44239 2.82440 2.63530 2.37560 2.83807 2.81724 2.81452 2.93060 2.91858 2.12528 2.91306 2.09213 2.09465 2.90826 2.08715 2.12298 2.91312 2.09746 2.09107 2.09229 2.09220 2.92408 2.11727 2.08423 2.08632 2.08832 2.08947 2.88808 2.08834 2.09152 2.08427 2.08958 2.82111 2.68115 2.68130 2.66315 2.06864 2.66523 2.06561 2.66464 2.06645 2.66402 2.06644 2.02622 1.94576 1.98726 1.92984 1.91047 1.95960 1.91306 1.90605 1.87739 1.89541 1.96630 1.89341 1.88566 1.92618 1.91319 1.87650 1.95735 1.89423 1.92846 1.91068 1.90364 1.86724 1.91361 1.91225 1.92711 1.90916 1.93447 1.86660 1.92178 1.90232 1.90804 1.91477 1.93695 1.87921 1.97470 1.94645 1.89317 1.89919 1.88185 1.86415 1.98136 1.90864 1.92026 1.86735 1.89591 1.88753 1.93936 1.94450 1.89431 1.90990 1.91212 1.86181 1.86396 1.90332 1.89589 1.95122 1.96037 1.88779 2.14891 1.95582 2.17846 2.06017 2.13312 2.08990 2.10359 2.07182 2.10777 2.09963 2.08319 2.10036 2.06889 2.11131 2.10298 2.07204 2.11024 2.10091 2.07618 2.07469 2.13232 3.01047 -1.16140 0.89236 -0.01370 3.13049 0.99360 3.11342 -1.06164 -3.09142 -0.97160 1.13652 -1.03291 3.13724 1.09498 3.02081 0.90777 -1.13449 2.81177 -1.32352 0.72465 -1.26489 0.88300 2.93118 -0.97269 -3.11052 1.14334 -3.12450 1.02085 -1.00847 1.10475 -1.03309 -3.06240 1.28560 -2.91386 -0.84311 -2.87524 -0.79151 1.27924 -0.83267 1.25105 -2.96138 0.95421 -1.14121 3.09052 3.07353 0.97811 -1.07336 -1.14607 3.04170 0.99024 0.99769 -1.10345 3.12994 3.10123 1.00008 -1.04971 -1.14430 3.03773 0.98794 -0.94061 1.15302 -3.05566 1.15670 -3.03286 -0.95835 -3.07252 -0.97889 1.09562 -1.01065 1.12403 -3.11426 3.09871 -1.04979 0.99510 1.08295 -3.06555 -1.02066 -3.13329 1.06937 -1.05660 0.99529 -1.08524 3.07198 -1.04023 -3.12076 1.03646 3.12291 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0.00002 0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00019 0.00025 0.00020 -0.00012 -0.00010 0.00006 0.00007 0.00008 0.00003 0.00003 0.00004 -0.00008 -0.00012 -0.00011 -0.00004 -0.00008 -0.00006 0.00025 0.00028 0.00025 0.00018 0.00021 0.00018 -0.00003 -0.00003 -0.00003 -0.00008 -0.00009 -0.00009 -0.00002 -0.00003 -0.00003 -0.00005 -0.00008 -0.00007 -0.00003 -0.00005 -0.00005 -0.00008 -0.00011 -0.00010 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00007 0.00007 0.00007 0.00009 0.00009 0.00009 0.00010 0.00010 0.00010 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00031 0.00033 0.00030 0.00028 0.00031 0.00027 0.00026 0.00029 0.00025 0.00016 0.00014 0.00014 0.00014 0.00012 0.00012 0.00019 0.00017 0.00017 -0.00021 -0.00019 -0.00018 -0.00017 0.00004 0.00005 0.00003 0.00003 -0.00003 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00006 -0.00004 -0.00001 -0.00005 -0.00001 -0.00004 0.00002 0.00006 0.00000 0.00004 -0.00007 0.00009 0.00002 -0.00001 0.00005 -0.00004 -0.00002 -0.00004 -0.00005 0.00004 -0.00005 0.00000 -0.00002 0.00006 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00007 0.00010 0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00011 -0.00013 -0.00062 0.00028 0.00012 0.00008 -0.00017 0.00008 -0.00003 -0.00009 -0.00005 -0.00001 0.00006 0.00000 0.00002 -0.00002 -0.00005 0.00005 0.00008 -0.00014 0.00004 0.00002 -0.00006 0.00003 0.00003 0.00000 0.00001 0.00000 0.00007 -0.00007 -0.00002 -0.00001 0.00002 0.00001 0.00032 0.00004 -0.00031 -0.00014 -0.00004 0.00012 -0.00012 0.00000 0.00010 0.00002 0.00004 -0.00005 0.00027 0.00020 -0.00024 0.00007 -0.00017 -0.00016 -0.00025 -0.00004 0.00005 0.00043 0.00001 -0.00022 -0.00004 0.00001 0.00003 0.00003 -0.00003 0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00004 -0.00002 0.00243 0.00278 0.00253 -0.00014 -0.00013 0.00009 0.00033 0.00015 -0.00013 0.00011 -0.00007 0.00000 0.00017 0.00007 0.00070 0.00087 0.00077 0.00524 0.00532 0.00530 0.00481 0.00490 0.00487 -0.00008 -0.00004 -0.00005 -0.00032 -0.00027 -0.00028 -0.00024 -0.00020 -0.00021 -0.00010 -0.00015 -0.00015 0.00016 0.00011 0.00011 0.00012 0.00008 0.00008 -0.00003 -0.00001 -0.00004 -0.00008 -0.00006 -0.00009 -0.00009 -0.00007 -0.00010 0.00009 0.00010 0.00015 0.00003 0.00004 0.00008 0.00000 0.00001 0.00005 -0.00004 -0.00009 -0.00007 -0.00005 -0.00009 -0.00008 -0.00004 -0.00009 -0.00008 0.00328 0.00371 0.00348 0.00312 0.00354 0.00331 0.00307 0.00350 0.00327 0.00121 0.00116 0.00112 0.00072 0.00067 0.00063 0.00097 0.00092 0.00088 -0.00011 -0.00002 -0.00011 -0.00002 0.00013 0.00011 0.00004 0.00003 -0.00011 -0.00007 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00004 -0.00003 -0.00007 -0.00007 -0.00003 -0.00006 -0.00003 -0.00006 0.00005 0.00008 0.00005 0.00008 3.44232 2.82450 2.63532 2.37559 2.83812 2.81720 2.81450 2.93056 2.91853 2.12531 2.91301 2.09213 2.09463 2.90833 2.08714 2.12298 2.91313 2.09746 2.09107 2.09231 2.09220 2.92401 2.11737 2.08425 2.08631 2.08833 2.08946 2.88808 2.08833 2.09152 2.08425 2.08955 2.82111 2.68114 2.68130 2.66315 2.06864 2.66523 2.06562 2.66464 2.06645 2.66403 2.06645 2.02610 1.94564 1.98665 1.93012 1.91059 1.95968 1.91289 1.90613 1.87736 1.89532 1.96624 1.89340 1.88573 1.92618 1.91321 1.87648 1.95730 1.89429 1.92854 1.91054 1.90368 1.86726 1.91355 1.91228 1.92714 1.90916 1.93448 1.86660 1.92185 1.90225 1.90802 1.91476 1.93696 1.87922 1.97501 1.94649 1.89286 1.89905 1.88181 1.86426 1.98124 1.90864 1.92035 1.86737 1.89596 1.88748 1.93963 1.94470 1.89406 1.90998 1.91195 1.86165 1.86371 1.90328 1.89594 1.95165 1.96039 1.88757 2.14887 1.95583 2.17849 2.06019 2.13309 2.08990 2.10357 2.07185 2.10776 2.09964 2.08319 2.10036 2.06893 2.11130 2.10296 2.07203 2.11023 2.10092 2.07616 2.07473 2.13230 3.01290 -1.15861 0.89489 -0.01384 3.13036 0.99369 3.11375 -1.06149 -3.09155 -0.97149 1.13645 -1.03290 3.13741 1.09505 3.02151 0.90864 -1.13372 2.81701 -1.31820 0.72995 -1.26008 0.88790 2.93605 -0.97277 -3.11056 1.14330 -3.12482 1.02057 -1.00875 1.10451 -1.03328 -3.06261 1.28550 -2.91401 -0.84325 -2.87508 -0.79140 1.27936 -0.83255 1.25113 -2.96130 0.95418 -1.14121 3.09048 3.07345 0.97805 -1.07345 -1.14616 3.04163 0.99014 0.99779 -1.10335 3.13008 3.10126 1.00012 -1.04963 -1.14430 3.03774 0.98799 -0.94065 1.15294 -3.05573 1.15665 -3.03295 -0.95843 -3.07256 -0.97898 1.09554 -1.00737 1.12774 -3.11078 3.10182 -1.04625 0.99841 1.08602 -3.06206 -1.01739 -3.13208 1.07053 -1.05548 0.99600 -1.08457 3.07260 -1.03927 -3.11984 1.03733 3.12279 -0.02153 -0.01614 3.12272 3.13925 -0.00154 0.00032 -3.14047 -3.13813 0.00278 0.00068 3.14159 -0.00099 3.14130 3.13978 -0.00112 -0.00096 3.14070 3.14132 -0.00021 -3.14018 0.00071 0.00071 -3.14158 3.14116 0.00027 -0.00050 -3.14139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.025734 0.006858 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -3.108533e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 13 14 14 5 7 10 6 11 21 8 22 23 9 24 25 9 26 27 28 29 12 30 31 32 33 34 13 35 36 37 38 15 16 17 18 39 19 40 20 41 20 42 1.8216 1.4946 1.3945 1.2571 1.5018 1.4908 1.4894 1.5508 1.5444 1.1246 1.5415 1.1071 1.1084 1.539 1.1045 1.1234 1.5416 1.1099 1.1065 1.1072 1.1071 1.5474 1.1204 1.1029 1.104 1.1051 1.1057 1.5283 1.1051 1.1068 1.1029 1.1058 1.4929 1.4188 1.4189 1.4093 1.0947 1.4104 1.0931 1.4101 1.0935 1.4097 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 5 5 7 4 4 4 6 6 11 5 5 5 8 8 22 4 4 4 9 9 24 6 6 6 9 9 26 7 7 7 8 8 28 4 4 4 12 12 30 5 5 5 32 32 33 10 10 10 13 13 35 2 2 2 12 12 37 2 2 3 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 1 1 18 2 4 4 4 5 5 5 5 5 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 7 10 10 6 11 21 11 21 21 8 22 23 22 23 23 9 24 25 24 25 25 9 26 27 26 27 27 8 28 29 28 29 29 12 30 31 30 31 31 32 33 34 33 34 34 13 35 36 35 36 36 12 37 38 37 38 38 3 15 15 16 17 17 18 39 39 19 40 40 20 41 41 20 42 42 18 19 19 116.0936 111.4841 113.8617 110.5718 109.4621 112.2768 109.6103 109.2086 107.5667 108.5987 112.6606 108.4846 108.0405 110.3618 109.6177 107.5155 112.1479 108.5314 110.4929 109.4739 109.0704 106.985 109.6418 109.564 110.4151 109.3871 110.8372 106.9481 110.1098 108.9948 109.3227 109.7081 110.9789 107.6708 113.1418 111.5235 108.4707 108.8154 107.822 106.8077 113.5237 109.3567 110.0228 106.9912 108.6277 108.1477 111.1174 111.4116 108.5358 109.4294 109.5562 106.6739 106.7968 109.0523 108.6267 111.7964 112.3211 108.1623 123.1233 112.0601 124.8165 118.0389 122.2186 119.7423 120.527 118.7066 120.7663 120.2999 119.3581 120.342 118.5389 120.969 120.4921 118.7189 120.9077 120.3734 118.9562 118.8708 122.1729 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 13 13 7 7 7 10 10 10 5 5 5 10 10 10 5 5 5 7 7 7 4 4 4 11 11 11 21 21 21 4 4 4 6 6 6 21 21 21 5 5 5 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 4 4 4 30 30 30 31 31 31 10 10 10 35 35 35 36 36 36 2 2 3 3 14 14 17 17 14 14 16 16 15 15 39 39 15 15 40 40 16 16 41 41 17 17 42 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 13 13 13 14 14 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 12 37 38 3 15 6 11 21 6 11 21 9 24 25 9 24 25 12 30 31 12 30 31 8 22 23 8 22 23 8 22 23 32 33 34 32 33 34 32 33 34 9 26 27 9 26 27 9 26 27 8 28 29 8 28 29 8 28 29 7 28 29 7 28 29 7 28 29 13 35 36 13 35 36 13 35 36 2 37 38 2 37 38 2 37 38 16 17 16 17 18 39 18 39 19 40 19 40 20 41 20 41 20 42 20 42 1 19 1 19 1 18 1 172.4874 -66.5431 51.1287 -0.785 179.3638 56.9293 178.386 -60.8275 -177.1254 -55.6687 65.1178 -59.1812 179.7506 62.7376 173.0798 52.0115 -65.0014 161.1024 -75.8324 41.5194 -72.4729 50.5924 167.9442 -55.731 -178.2198 65.5088 -179.0208 58.4903 -57.781 63.2974 -59.1914 -175.4628 73.6593 -166.952 -48.3065 -164.739 -45.3503 73.2952 -47.7086 71.6801 -169.6744 54.6724 -65.3863 177.0735 176.1001 56.0414 -61.4988 -65.6647 174.2765 56.7364 57.1637 -63.2233 179.3322 177.6874 57.3004 -60.1441 -65.5637 174.0494 56.6048 -53.8928 66.0633 -175.0763 66.2738 -173.7701 -54.9096 -176.0423 -56.0863 62.7742 -57.9063 64.4021 -178.4341 177.5428 -60.1488 57.015 62.0484 -175.6432 -58.4794 -179.5242 61.2702 -60.5385 57.0257 -62.1799 176.0114 -59.601 -178.8066 59.3847 178.9293 -1.2322 -0.9189 178.9195 179.8583 -0.0945 0.0157 -179.9372 -179.7955 0.1633 0.0403 179.9991 -0.0568 179.9834 179.8951 -0.0647 -0.0531 179.9505 179.9886 -0.0078 -179.9173 0.044 0.0426 -179.996 179.9721 0.0108 -0.0315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 273.62969999999984 AuxInfo=1/0/N:11,8,9,12,6,16,17,18,19,7,10,13,5,15,20,14,1,4,3,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,14.3,15.3,16.3,19.1/rA:42ClOO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s4;s5;s10;s2s12;s2s3;s14;s15;s15;s16;s17;s1s18s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.573196 0.000000 6.712593 2.301966 0.000000 10.635092 4.227168 4.891846 0.000000 12.090562 5.628666 6.126451 1.481251 0.000000 12.679290 6.436732 6.441354 2.481591 1.542221 0.000000 10.429797 4.484102 5.106541 1.473669 2.437657 2.889685 0.000000 12.502063 6.624667 6.600584 2.932599 2.540339 1.523143 2.511294 0.000000 11.059439 5.433184 5.453709 2.484938 2.920187 2.495903 1.526867 1.520605 0.000000 10.198598 3.754709 5.056297 1.465903 2.450807 3.806397 2.395120 4.304702 3.768800 0.000000 12.562129 6.003595 6.467254 2.510976 1.535381 2.491831 3.817806 3.866600 4.331194 2.963930 0.000000 8.697976 2.395240 4.108565 2.455033 3.792507 4.931949 2.867403 5.187231 4.240445 1.525284 4.326779 0.000000 7.987981 1.420966 2.718801 2.935749 4.269283 5.153291 3.504443 5.522170 4.520169 2.519833 4.582665 1.522742 0.000000 5.964832 1.361981 1.221274 4.976870 6.340503 6.889001 5.135419 7.007255 5.766340 4.822147 6.721588 3.596785 2.361357 0.000000 4.480070 2.344167 2.384430 6.332912 7.741465 8.307371 6.343122 8.314900 6.983651 6.058172 8.158498 4.679183 3.663023 1.484762 0.000000 3.999778 3.562041 2.885043 7.197802 8.590855 8.960281 7.033965 8.817341 7.438031 7.123743 9.108539 5.794620 4.772026 2.467175 1.379859 0.000000 3.999893 2.713197 3.550116 6.925817 8.340703 9.104139 7.016356 9.181973 7.870248 6.365931 8.669229 4.903823 4.110653 2.467993 1.379743 2.415777 0.000000 2.703162 4.688902 4.259087 8.490585 9.910107 10.315347 8.268615 10.121025 8.704729 8.322156 10.436937 6.918805 6.001414 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2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 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1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74381 1.22405 0.97435 1.00990 1.08832 0.92271 1.78439 1.80361 1.80098 0.22818 0.22686 0.22757 0.69690 0.93896 0.89982 0.54890 0.94911 0.92858 1.13228 0.85936 0.94492 0.88126 1.05518 1.18966 1.22194 0.20490 0.34913 0.40646 1.13247 0.85921 0.97301 0.84556 1.27166 1.08327 1.04768 0.39089 0.33275 0.28934 1.15939 0.83081 0.82924 0.78943 0.98109 0.92688 1.11145 0.13178 0.06744 0.26991 1.17435 0.81411 0.73329 0.52076 0.79853 0.89414 0.90623 0.01092 0.02408 0.08512 1.17426 0.81416 0.72474 0.61371 0.91750 0.86368 0.89663 0.19558 0.06897 0.15968 1.17426 0.81417 0.73134 0.61315 0.94973 0.85266 0.85896 0.19070 0.04580 0.14815 1.17424 0.81423 0.72431 0.60368 0.88101 0.90247 0.89934 0.10461 0.17074 0.15654 1.17424 0.81420 0.72409 0.61001 0.88231 0.88067 0.92124 0.10471 0.11541 0.18635 1.17427 0.81415 0.73195 0.61806 0.87683 0.84851 0.93449 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AuxInfo=1/0/N:11,8,9,12,6,16,17,18,19,7,10,13,5,15,20,14,1,4,3,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,14.3,15.3,16.3,19.1/rA:42ClOO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s4;s5;s10;s2s12;s2s3;s14;s15;s15;s16;s17;s1s18s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.798184 0.000000 6.886765 2.332596 0.000000 11.080118 4.374448 5.403375 0.000000 12.452668 5.694599 6.396600 1.501842 0.000000 13.077334 6.507831 6.929278 2.492497 1.550806 0.000000 11.221794 4.869365 6.174455 1.490817 2.473475 2.902695 0.000000 13.208858 6.879519 7.569801 2.959191 2.573588 1.541523 2.525127 0.000000 11.878986 5.784071 6.717566 2.514150 2.968775 2.519972 1.538987 1.541559 0.000000 10.523728 3.821018 5.208165 1.489377 2.506689 3.852447 2.449731 4.373127 3.827945 0.000000 12.591339 5.854158 6.173017 2.529705 1.544446 2.523164 3.855505 3.916256 4.384265 2.989505 0.000000 9.003129 2.426884 4.239786 2.534561 3.863415 4.997651 3.106107 5.355119 4.433248 1.547356 4.266474 0.000000 8.279566 1.494610 2.754169 3.005589 4.238763 5.122633 3.780687 5.649683 4.746243 2.536541 4.364526 1.528307 0.000000 6.117391 1.394541 1.257112 5.361029 6.559515 7.218575 5.945285 7.686631 6.650884 4.973120 6.535269 3.720638 2.451961 0.000000 4.625298 2.395248 2.439671 6.676434 7.954635 8.607369 7.090058 8.951812 7.793954 6.210013 7.997470 4.806610 3.775687 1.492869 0.000000 4.100347 3.698186 2.886025 7.827575 9.022193 9.572928 8.299907 9.979211 8.875104 7.449751 8.946708 6.118799 4.944472 2.496589 1.418802 0.000000 4.101697 2.774765 3.713107 7.028123 8.417615 9.155395 7.237750 9.336827 8.056755 6.425910 8.627754 4.903823 4.268524 2.549615 1.418884 2.454311 0.000000 2.791736 4.850852 4.294757 9.090689 10.339614 10.895255 9.460734 11.219646 10.040472 8.662759 10.314088 7.255699 6.205870 3.801845 2.455670 1.409277 2.838602 0.000000 2.790267 4.185123 4.891840 8.408273 9.813767 10.528373 8.538573 10.649049 9.320576 7.794870 10.037563 6.259165 5.678819 3.836358 2.453913 2.834361 1.410381 2.468316 0.000000 1.821635 5.016945 5.097273 9.320664 10.668551 11.302356 9.541359 11.498954 10.216019 8.787525 10.779012 7.289216 6.485676 4.295845 2.803665 2.423450 2.426378 1.410065 1.409738 0.000000 13.165652 6.410662 7.345927 2.157340 1.124647 2.173162 2.737903 2.823725 3.357082 2.814714 2.181309 4.307625 4.992684 7.400595 8.747983 9.888388 9.084071 11.172855 10.463928 11.406622 0.000000 14.109463 7.499367 7.804705 3.442439 2.172410 1.107105 3.901826 2.188517 3.488504 4.665405 2.727036 5.932991 6.074316 8.174855 9.595493 10.525061 10.186311 11.870491 11.569773 12.322153 2.474285 0.000000 12.566438 6.159185 6.251593 2.758992 2.167563 1.108440 3.319598 2.179974 2.804037 4.126484 2.714676 5.038762 4.829008 6.680917 8.082367 8.932379 8.764479 10.271970 10.125611 10.786485 3.082532 1.786891 0.000000 10.279227 4.197111 5.748516 2.118734 3.420181 3.904740 1.104473 3.483104 2.172941 2.614870 4.644765 2.680477 3.381658 5.332249 6.331293 7.587183 6.343164 8.666811 7.594857 8.645397 3.736128 4.948546 4.138922 0.000000 11.959851 5.657861 7.140590 2.158082 2.763736 3.325328 1.123431 2.808130 2.181828 2.758153 4.201657 3.613090 4.591036 6.836595 7.935438 9.204213 7.957120 10.329331 9.228871 10.315708 2.548617 4.135379 4.017737 1.790778 0.000000 13.909407 7.522127 8.419223 3.388776 2.863312 2.180391 2.813616 1.109928 2.178138 4.618303 4.264554 5.736424 6.278940 8.449878 9.695373 10.797031 9.974696 12.018838 11.281673 12.214945 2.656925 2.498208 3.095124 3.817858 2.635163 0.000000 13.744924 7.618807 8.107970 3.955569 3.530350 2.188776 3.494678 1.106545 2.194175 5.410837 4.708708 6.307006 6.446865 8.307608 9.550539 10.491268 9.994512 11.721066 11.276009 12.056019 3.834830 2.544442 2.503246 4.336661 3.828522 1.781131 0.000000 11.257508 5.356805 6.011074 2.785428 3.380982 2.808250 2.168770 2.180238 1.107191 4.108293 4.567198 4.458198 4.415038 6.039122 7.172742 8.149077 7.557339 9.321293 8.805387 9.590992 4.046772 3.827885 2.637808 2.478768 3.093732 3.092927 2.506490 0.000000 12.136688 6.384837 7.473775 3.459942 3.965998 3.492778 2.172979 2.196422 1.107144 4.616692 5.436572 5.086700 5.511902 7.289741 8.302573 9.405376 8.424751 10.483849 9.608410 10.552088 4.165245 4.348851 3.831252 2.502326 2.482237 2.497968 2.568289 1.787689 0.000000 11.103908 4.607637 6.222386 2.167488 2.926082 4.312557 2.657920 4.638356 4.145968 1.120410 3.570732 2.183556 3.496679 5.863666 6.987889 8.291454 7.019702 9.434353 8.332414 9.427237 2.789421 5.028957 4.817799 2.846205 2.492362 4.620248 5.732189 4.667077 4.764881 0.000000 10.815307 4.113956 5.166506 2.115551 2.610331 4.066277 3.388274 4.914811 4.622753 1.102927 2.476192 2.157642 2.768314 5.103981 6.412669 7.561409 6.772023 8.821752 8.151759 9.055179 2.963856 4.712929 4.270533 3.671204 3.680842 5.178192 5.922089 4.832298 5.515021 1.785053 0.000000 12.581482 5.875856 6.361010 2.947805 2.228302 3.500914 4.307655 4.772567 5.120667 2.851918 1.104035 4.147420 4.432662 6.630466 8.050116 9.042425 8.606230 10.381467 10.002224 10.787440 2.490404 3.673535 3.789564 4.998143 4.494802 4.967132 5.655892 5.387055 6.122346 3.265803 2.053464 0.000000 13.608039 6.910042 7.053104 3.462981 2.176680 2.635650 4.635679 4.116353 4.917391 4.053417 1.105089 5.366609 5.425093 7.516852 8.995244 9.881591 9.681318 11.266168 11.090451 11.790248 2.583574 2.375647 2.867153 5.530486 4.899200 4.394396 4.747960 5.127019 5.944842 4.527820 3.540240 1.775719 0.000000 11.880031 5.277893 5.264759 2.702189 2.185700 2.875768 4.106487 4.278063 4.549241 3.169604 1.105698 4.121245 3.833317 5.769946 7.257260 8.102250 8.023108 9.492329 9.424903 10.059138 3.098465 3.242085 2.622678 4.734793 4.698682 4.856699 4.964392 4.463589 5.648310 4.014346 2.622767 1.794799 1.790237 0.000000 8.794780 2.632301 4.688605 2.854561 4.311624 5.270435 2.860370 5.308554 4.152513 2.205465 5.017910 1.105103 2.163471 3.989219 4.870059 6.239736 4.738145 7.268838 6.021244 7.150528 4.675270 6.277135 5.358323 2.096801 3.329634 5.651520 6.223446 4.211755 4.592656 2.538316 3.090608 5.010441 6.087413 4.930821 0.000000 8.818858 2.656487 4.575591 3.467414 4.648537 5.923559 4.068566 6.343098 5.473747 2.169826 4.860597 1.106787 2.166357 3.935318 4.848693 6.174968 4.799077 7.226030 6.085418 7.162492 4.957330 6.787872 6.014112 3.635482 4.388397 6.631852 7.332920 5.556216 6.086217 2.474726 2.460630 4.501820 5.955094 4.761332 1.774292 0.000000 8.644267 2.127575 2.819292 2.697146 3.900758 4.480143 3.357055 4.934016 4.013518 2.817417 4.185059 2.191804 1.102946 2.776155 4.132884 5.182604 4.742507 6.476067 6.127334 6.849708 4.789405 5.480429 4.047913 3.035654 4.341928 5.695024 5.617240 3.505496 4.809939 3.843487 3.173672 4.526169 5.168532 3.576780 2.540432 3.098469 0.000000 8.625062 2.124215 2.598407 3.378797 4.316048 5.278501 4.463777 6.074273 5.403088 2.820682 4.042177 2.200474 1.105757 2.660199 4.066365 5.063925 4.762375 6.385884 6.148288 6.818986 5.108712 6.105848 4.927333 4.268951 5.229995 6.710204 6.866567 5.073268 6.281881 3.827852 2.599020 3.998580 5.058970 3.386017 3.102039 2.534567 1.788716 0.000000 4.973859 4.038764 2.544852 7.844492 8.915786 9.384003 8.439633 9.902983 8.917169 7.575808 8.712692 6.384818 5.048373 2.670399 2.168716 1.094677 3.438009 2.182357 3.928827 3.425569 9.851824 10.278872 8.653665 7.839284 9.401452 10.780358 10.357782 8.126247 9.530863 8.507269 7.584095 8.863884 9.575124 7.785228 6.630852 6.524006 5.174475 5.000140 0.000000 4.967675 2.414954 4.023242 6.382637 7.815326 8.629715 6.500551 8.739401 7.431925 5.697719 8.137654 4.152012 3.820863 2.768155 2.174580 3.441054 1.093075 3.931609 2.177510 3.423499 8.386468 9.670121 8.357460 5.567834 7.126029 9.289085 9.462667 7.056562 7.755390 6.176933 6.140204 8.073380 9.219364 7.651657 3.869605 4.001446 4.379622 4.459177 4.332724 0.000000 2.920489 5.831183 4.965013 9.995568 11.193852 11.690844 10.404194 12.054016 10.913519 9.616843 11.100243 8.249961 7.123359 4.679276 3.451806 2.183537 3.932042 1.093518 3.454706 2.179191 12.068090 12.640443 11.004621 9.641571 11.306861 12.894977 12.504109 10.140019 11.373525 10.427885 9.725953 11.192850 12.011607 10.224666 8.301788 8.236622 7.338893 7.223872 2.531944 5.025081 0.000000 2.915987 4.838862 5.859219 8.882270 10.327605 11.084172 8.889487 11.105963 9.724714 8.205988 10.645752 6.659405 6.302537 4.729765 3.450336 3.927778 2.183882 3.453928 1.093514 2.177629 10.892323 12.140719 10.764434 7.890678 9.483886 11.663896 11.762222 9.293284 9.918983 8.617783 8.636018 10.568403 11.721506 10.115712 6.302252 6.411248 6.792124 6.852447 5.022304 2.524254 4.349740 0.000000 0.8571866 0.0831460 0.0815271 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= 231 231 231 231 231 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14196 NPrTT= 70610 LenC2= 11390 LenP2D= 35536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 8.01D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 231 231 231 231 231 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1286.50953942476 -1286.54524594001 -0.035706515256 -1286.80611911714 -0.260873177132 -1285.58055626517 1.225562851971 -1286.81757743344 -1.237021168266 -1286.95481031881 -0.137232885373 -1286.95726442692 -0.002454108111 -1286.95773078435 -0.000466357429 -1286.95786930343 -0.000138519073 -1286.95787858291 -0.000009279481 -1286.95803654602 -0.000157963116 -1286.95804049937 -0.000003953345 -1286.95803880874 0.000001690627 -1286.95804097898 -0.000002170237 -1286.95804107184 -0.000000092865 -1286.95804107390 -0.000000002053 -1286.95804107418 -0.000000000289 -1286.95804107417 0.000000000015 -1286.95804107 18 1.282915401998e+03 -6.236345990834e+03 2.058049779439e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212170 IEndB= 212170 NGot= 402653184 MDV= 402521411 LenX= 402521411 LenY= 402457466 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. -9.16517045e-01 5.21728534e-01 -7.00728299e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 17 8 8 7 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 1 0.043449391 -0.001781789 -0.011830163 0.015915260 0.009681792 -0.015164011 -0.027255299 -0.028568835 0.033906203 0.000534055 -0.002373323 0.004584254 -0.003456624 -0.005216067 0.018733813 -0.001030516 -0.001054462 -0.002433426 0.001420754 -0.016761828 0.007269048 -0.002316428 -0.004205900 0.001412344 -0.002741783 -0.003114895 -0.000683995 0.011097219 -0.001756536 0.004842412 0.001828866 0.004433585 -0.002550014 0.011304037 0.016689772 -0.004012100 -0.033519816 0.001632274 -0.000234612 0.038444795 0.006827571 -0.017008788 -0.037354858 0.005289122 0.005646235 0.012776606 -0.017800058 0.002832263 0.015951123 0.018046919 -0.009649214 0.004707476 -0.015031225 0.002737396 0.004779192 0.014326128 -0.004287653 -0.027846592 0.001289717 0.007312338 -0.008696630 0.002930455 -0.012860588 -0.006296762 0.004157779 0.001671108 0.004745095 0.001293358 0.005149182 0.007528224 0.007097146 -0.000175682 -0.006805223 0.003810855 -0.012860182 -0.004617554 0.001187193 -0.006778120 -0.003494546 -0.006617447 0.002018448 0.004143931 -0.000097920 0.004957603 0.002665625 -0.004022342 -0.006337620 -0.005755735 0.005277798 -0.012743720 -0.003990340 0.002555971 0.005788228 0.001356214 0.007108194 -0.000730570 -0.005815370 -0.002045578 0.000502157 0.004767735 -0.002092098 0.003696821 -0.000695858 -0.007511107 -0.001458140 0.001392037 0.007327324 -0.001615033 -0.002055317 -0.003975706 0.003806608 -0.003391055 0.004238315 0.006307427 -0.004894287 -0.002211404 0.002958201 -0.005819733 0.001469733 -0.000289443 0.004508907 -0.003585769 -0.000559064 0.004533787 0.003153290 -0.001869953 0.043449391 0.011023838 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1286.98353553231 -1286.98356578824 -0.000030255926 -1286.98356578215 0.000000006088 -1286.98356590352 -0.000000121376 -1286.98356591545 -0.000000011928 -1286.98356592655 -0.000000011097 -1286.98356592662 -0.000000000073 -1286.98356592661 0.000000000009 -1286.98356593 8 1.281476971181e+03 -6.153662925225e+03 2.017626864632e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212170 IEndB= 212170 NGot= 402653184 MDV= 402521411 LenX= 402521411 LenY= 402457466 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 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 -100.710799 -18.804404 -18.757731 -13.988170 -10.028635 -9.980567 -9.948117 -9.936187 -9.930954 -9.930624 -9.929452 -9.928201 -9.926514 -9.922665 -9.915360 -9.902173 -9.890133 -9.889944 -9.887936 -9.883808 -9.189820 -7.015541 -7.001980 -7.001421 -1.004950 -0.927306 -0.839540 -0.820326 -0.774049 -0.732058 -0.707845 -0.700331 -0.697933 -0.687430 -0.632862 -0.617185 -0.581121 -0.573329 -0.561737 -0.538080 -0.522122 -0.515101 -0.488318 -0.482992 -0.446594 -0.440916 -0.428308 -0.423971 -0.418637 -0.409917 -0.402956 -0.397387 -0.396091 -0.390155 -0.385940 -0.383266 -0.367957 -0.359707 -0.349268 -0.344315 -0.335388 -0.332950 -0.327920 -0.324788 -0.321781 -0.316162 -0.307476 -0.297089 -0.293340 -0.292461 -0.280441 -0.275738 -0.268479 -0.264232 -0.256481 -0.247759 -0.231674 -0.228043 -0.166014 -0.090739 -0.058381 -0.020759 -0.003390 0.051014 0.078448 0.083885 0.090427 0.094339 0.097216 0.102649 0.103969 0.104918 0.117057 0.126705 0.128631 0.130202 0.136447 0.139621 0.142168 0.151947 0.153986 0.159619 0.163743 0.167359 0.170612 0.175494 0.180131 0.184608 0.187963 0.193408 0.196619 0.199669 0.205943 0.213538 0.217278 0.218119 0.230062 0.236916 0.239004 0.244174 0.248624 0.252660 0.258735 0.273898 0.274608 0.278145 0.290053 0.293752 0.298145 0.308125 0.316212 0.317904 0.325252 0.328556 0.333826 0.343982 0.345940 0.348983 0.353885 0.362076 0.367529 0.369598 0.376099 0.381143 0.384577 0.386130 0.389991 0.404618 0.405773 0.413780 0.418585 0.432903 0.438760 0.447661 0.454972 0.462697 0.468948 0.476371 0.487375 0.492213 0.498713 0.502262 0.512244 0.518988 0.536584 0.539724 0.550787 0.578711 0.605307 0.611982 0.623772 0.628619 0.663430 0.679735 0.680992 0.704095 0.724867 0.728001 0.747582 0.774547 0.797005 0.828671 0.843233 0.847163 0.863250 0.875841 0.885091 0.892128 0.907385 0.927041 0.935722 0.939481 0.945318 0.966328 0.968405 0.977609 1.003572 1.025608 1.037759 1.038789 1.043333 1.052358 1.061271 1.080544 1.088854 1.091758 1.109791 1.123670 1.149230 1.166273 1.176638 1.178911 1.193539 1.202500 1.209772 1.229100 1.237693 1.268506 1.294714 1.322407 1.337491 1.407943 1.424930 1.448040 1.471493 1.584721 1.675504 1.765709 5.867036 5.898878 5.901833 8.798081 22.255396 22.457499 22.470560 22.513885 22.551945 22.558134 22.578585 22.589714 22.621343 22.645425 22.651444 22.663749 22.678486 22.682870 22.684577 22.758744 31.559658 41.516943 41.557524 217.699491 137.016882 29.115594 29.117151 22.049348 15.956252 15.956714 15.958809 15.953588 15.954612 15.954756 15.954578 15.954592 15.960248 15.958150 15.958036 15.956636 15.958405 15.957306 15.957118 15.956189 21.398074 20.479086 20.497392 20.497681 2.482748 2.806758 1.667236 1.880938 2.244628 1.419704 1.664360 1.636072 1.437388 1.839095 1.635286 1.495525 1.642419 1.510564 1.568070 1.440733 1.438379 1.447394 1.160783 1.538409 1.039998 1.711248 1.564027 1.213760 1.203469 1.368958 1.563220 1.173283 1.040773 1.447450 1.523327 1.187875 1.212101 1.184383 1.564792 1.543837 1.297628 1.275816 1.391314 1.217791 1.422244 1.374605 1.482367 1.769000 1.788728 1.167877 1.118871 2.377394 1.393781 1.432124 2.008409 1.373171 1.760899 2.448741 1.661540 1.851468 1.401901 2.673508 2.006443 2.066720 1.135693 1.236061 1.263701 1.833581 1.228194 1.184179 1.201434 1.342503 1.103328 1.187414 1.275946 1.079227 1.248472 1.300225 1.270595 1.483711 1.471700 1.238702 1.413706 1.302744 1.555686 1.357633 1.282725 1.335775 1.357715 1.242479 1.389613 1.352114 1.424150 1.315354 1.153965 1.244728 1.777879 1.493048 1.294752 1.330089 1.472248 1.559698 1.631233 1.599012 1.510288 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25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74384 1.22402 0.97463 1.01034 1.08891 0.92834 1.78340 1.80230 1.80179 0.22877 0.22781 0.22737 0.67753 0.91255 0.91137 0.59142 0.97361 0.93948 1.13239 0.85929 0.94827 0.90392 1.00545 1.23291 1.17991 0.21218 0.44066 0.37585 1.13253 0.85916 0.97514 0.85949 1.27858 1.03744 1.05885 0.41915 0.37870 0.25535 1.15944 0.83082 0.82847 0.79723 0.99669 0.98666 1.01209 0.17669 0.15920 0.18106 1.17441 0.81413 0.73242 0.53576 0.80515 0.89195 0.87189 0.04448 0.05507 0.04569 1.17430 0.81418 0.72413 0.62554 0.91286 0.86277 0.88257 0.18440 0.09014 0.14008 1.17434 0.81418 0.73100 0.63018 0.93703 0.87294 0.81772 0.18923 0.08443 0.11396 1.17429 0.81425 0.72312 0.62250 0.87605 0.90698 0.87442 0.12227 0.19345 0.10781 1.17428 0.81423 0.72401 0.62143 0.87818 0.87061 0.91303 0.10556 0.11443 0.17588 1.17433 0.81417 0.72924 0.64233 0.85827 0.82582 0.94446 0.08130 0.09439 0.17754 1.17424 0.81427 0.72461 0.70827 0.92527 0.91158 0.87378 0.25118 0.21414 0.16295 1.17426 0.81418 0.72403 0.63289 0.86665 0.91504 0.88982 0.09370 0.19019 0.15090 1.17444 0.81414 0.75015 0.61072 0.66386 0.97626 0.93521 0.00018 0.20385 0.10995 1.17459 0.81388 0.80431 0.22093 0.89258 0.74332 0.81895 0.06645 0.16242 0.10753 1.17434 0.81391 0.75356 0.47159 0.88760 0.81398 0.91113 -0.05618 0.18204 -0.17793 1.17441 0.81401 0.75668 0.55725 0.90921 0.75624 0.93706 0.03845 0.20584 0.18188 1.17441 0.81399 0.75608 0.56362 0.92943 0.76038 0.91281 0.08269 0.21659 0.11561 1.17438 0.81409 0.75341 0.52312 0.93179 0.79097 0.89617 0.07861 0.21885 0.02813 1.17438 0.81409 0.75334 0.51728 0.90474 0.78880 0.92506 -0.03545 0.20792 0.15095 1.17454 0.81397 0.75639 0.63044 0.76356 0.82782 0.93040 -0.03209 0.21773 0.01134 0.51256 0.31512 0.51469 0.29635 0.51133 0.28453 0.51960 0.27101 0.51032 0.31598 0.51324 0.29657 0.51530 0.26904 0.51219 0.28224 0.51381 0.29312 0.51207 0.29452 0.51821 0.26840 0.51360 0.27400 0.51012 0.27128 0.50743 0.26165 0.51434 0.26874 0.51154 0.26939 0.51041 0.23035 0.51216 0.26784 0.50899 0.21463 0.51073 0.21423 0.51083 0.22835 0.51105 0.23043 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 Cl O O N 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 H -0.047465 -0.290824 -0.254406 -0.128358 0.029047 -0.410965 -0.365003 -0.415146 -0.391636 -0.341861 -0.760300 -0.451658 -0.238760 0.195018 0.225965 -0.331031 -0.325606 -0.209504 -0.201121 -0.094104 0.172324 0.188963 0.204143 0.209391 0.173699 0.190185 0.215669 0.205577 0.193062 0.193415 0.213385 0.212396 0.218602 0.230917 0.216915 0.219068 0.259249 0.220004 0.276383 0.275038 0.260818 0.258514 0.00000 -1.16221325e+00 4.05888839e-01 -7.28437600e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9541 1.0317 -1.8515 3.6358 -127.1981 -125.9566 -126.8355 -1.5852 2.8521 -0.9650 -0.5347 0.7068 -0.1721 -1.5852 2.8521 -0.9650 -232.2762 -0.9744 -3.4111 -45.7128 -5.5305 34.7777 -17.0151 0.1800 6.0757 -15.5585 -15774.5173 -834.7547 -1078.3036 -59.8826 125.0372 -29.4275 -50.1643 -64.9286 -60.6021 -2693.2359 -2566.7555 -316.2985 -87.8379 -15.1431 -13.5668 0 -1286.9835659 5.702E-9 5.467E-6 -0.3975104,0.5254803,-0.1279698,-1.1785584,2.1204841,-0.7174704 C01 [X(C16H22Cl1N1O2)] -1.1622132 0.4058888 -0.7284376 @ -0.000018867 -0.000001692 0.000004347 0.000009175 0.000006445 -0.000008314 -0.000003151 -0.000005984 0.000000815 -0.000003377 -0.000001271 -0.000003223 0.000005384 0.000002272 0.000001409 0.000001747 -0.000000204 -0.000004189 0.000003105 0.000009364 0.000011443 -0.000001811 0.000005329 -0.000000996 -0.000000552 0.000000526 -0.000006694 0.000010113 0.000001248 0.000002017 0.000002252 -0.000003600 0.000000758 -0.000008101 0.000000509 0.000005587 -0.000007281 0.000002764 0.000002647 -0.000000394 -0.000004811 -0.000002650 -0.000000338 -0.000008563 0.000005588 -0.000005229 -0.000002333 -0.000004447 0.000000928 -0.000000811 -0.000001879 -0.000008029 -0.000003380 -0.000003264 -0.000009628 -0.000000102 0.000002525 0.000034309 -0.000005591 -0.000007090 -0.000003022 0.000004329 0.000002373 -0.000000959 0.000001134 -0.000000180 -0.000002521 -0.000001541 -0.000002634 0.000000999 0.000006256 -0.000003612 -0.000001392 0.000006186 -0.000003483 -0.000000332 0.000005386 -0.000003478 -0.000002841 0.000003125 -0.000004620 0.000000322 0.000003151 -0.000002889 -0.000001427 0.000006236 -0.000004430 0.000000739 0.000005108 0.000002732 -0.000001256 0.000000726 0.000006441 0.000002603 -0.000001401 0.000003030 -0.000001435 -0.000002887 0.000002535 -0.000001163 -0.000002136 0.000003920 -0.000001691 0.000001324 0.000000085 0.000005080 0.000002262 0.000007339 0.000003975 -0.000004840 0.000004365 0.000000712 -0.000005142 0.000003738 0.000003302 -0.000009602 -0.000000422 0.000000093 0.000001087 -0.000001384 0.000000016 -0.000008957 -0.000001984 -0.000000058 0.000000081 -0.000001832 273.62969999999984 AuxInfo=1/0/N:11,8,9,12,6,16,17,18,19,7,10,13,5,15,20,14,1,4,3,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,14.3,15.3,16.3,19.1/rA:42ClOO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s4;s5;s10;s2s12;s2s3;s14;s15;s15;s16;s17;s1s18s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000030879 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H22ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.62969999999984 0 1 AuxInfo=1/0/N:11,8,9,12,6,16,17,18,19,7,10,13,5,15,20,14,1,4,3,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,14.3,15.3,16.3,19.1/rA:42ClOO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s4;s5;s10;s2s12;s2s3;s14;s15;s15;s16;s17;s1s18s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30074.inp" -scrdir="/scratch/" chk=000030879-Freq.chk nprocshared=8 mem=21GB #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 000030879 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 35 16 16 14 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 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 0 0 2 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 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 (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| 0.000345 0.000079 0.100416 0.026663 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.800212e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1567.5755823455 252 580 252 79 79 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 42 42 42 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 0 273.62969999999984 AuxInfo=1/0/N:11,8,9,12,6,16,17,18,19,7,10,13,5,15,20,14,1,4,3,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,14.3,15.3,16.3,19.1/rA:42ClOO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s4;s5;s10;s2s12;s2s3;s14;s15;s15;s16;s17;s1s18s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.798183 0.000000 6.886765 2.332596 0.000000 11.080118 4.374448 5.403375 0.000000 12.452668 5.694599 6.396600 1.501841 0.000000 13.077333 6.507831 6.929278 2.492497 1.550806 0.000000 11.221794 4.869366 6.174455 1.490817 2.473475 2.902695 0.000000 13.208858 6.879520 7.569802 2.959192 2.573589 1.541523 2.525127 0.000000 11.878986 5.784071 6.717566 2.514150 2.968775 2.519971 1.538987 1.541558 0.000000 10.523728 3.821019 5.208165 1.489377 2.506688 3.852447 2.449731 4.373127 3.827945 0.000000 12.591339 5.854158 6.173017 2.529705 1.544446 2.523164 3.855505 3.916256 4.384265 2.989505 0.000000 9.003129 2.426884 4.239787 2.534561 3.863414 4.997650 3.106106 5.355119 4.433247 1.547355 4.266474 0.000000 8.279565 1.494610 2.754169 3.005590 4.238763 5.122633 3.780687 5.649684 4.746243 2.536541 4.364526 1.528307 0.000000 6.117391 1.394541 1.257112 5.361029 6.559514 7.218575 5.945285 7.686631 6.650884 4.973120 6.535268 3.720638 2.451961 0.000000 4.625298 2.395248 2.439671 6.676434 7.954634 8.607368 7.090058 8.951812 7.793954 6.210012 7.997470 4.806610 3.775687 1.492870 0.000000 4.100347 3.698185 2.886025 7.827574 9.022192 9.572927 8.299906 9.979211 8.875103 7.449750 8.946707 6.118799 4.944471 2.496589 1.418801 0.000000 4.101697 2.774764 3.713106 7.028123 8.417614 9.155395 7.237750 9.336828 8.056755 6.425910 8.627754 4.903824 4.268524 2.549615 1.418883 2.454310 0.000000 2.791735 4.850851 4.294757 9.090689 10.339614 10.895255 9.460734 11.219647 10.040473 8.662758 10.314088 7.255699 6.205870 3.801846 2.455670 1.409277 2.838601 0.000000 2.790267 4.185123 4.891840 8.408274 9.813767 10.528373 8.538573 10.649049 9.320576 7.794870 10.037563 6.259165 5.678819 3.836358 2.453912 2.834360 1.410381 2.468315 0.000000 1.821634 5.016945 5.097273 9.320665 10.668551 11.302356 9.541359 11.498954 10.216020 8.787526 10.779012 7.289217 6.485676 4.295846 2.803665 2.423450 2.426378 1.410064 1.409738 0.000000 13.165652 6.410662 7.345927 2.157340 1.124647 2.173161 2.737903 2.823725 3.357081 2.814714 2.181309 4.307625 4.992685 7.400595 8.747983 9.888388 9.084071 11.172855 10.463928 11.406622 0.000000 14.109463 7.499368 7.804706 3.442439 2.172411 1.107106 3.901827 2.188517 3.488504 4.665405 2.727036 5.932990 6.074317 8.174855 9.595493 10.525061 10.186311 11.870492 11.569773 12.322153 2.474284 0.000000 12.566437 6.159185 6.251593 2.758992 2.167564 1.108440 3.319598 2.179975 2.804036 4.126484 2.714676 5.038761 4.829008 6.680917 8.082367 8.932378 8.764479 10.271970 10.125611 10.786485 3.082532 1.786892 0.000000 10.279227 4.197111 5.748517 2.118735 3.420180 3.904740 1.104473 3.483104 2.172941 2.614870 4.644765 2.680477 3.381658 5.332249 6.331293 7.587182 6.343164 8.666812 7.594857 8.645398 3.736128 4.948546 4.138921 0.000000 11.959850 5.657861 7.140590 2.158082 2.763735 3.325328 1.123430 2.808129 2.181827 2.758153 4.201657 3.613089 4.591037 6.836595 7.935437 9.204212 7.957120 10.329331 9.228871 10.315708 2.548617 4.135378 4.017736 1.790777 0.000000 13.909407 7.522127 8.419224 3.388777 2.863313 2.180392 2.813616 1.109928 2.178138 4.618304 4.264555 5.736424 6.278941 8.449878 9.695373 10.797031 9.974697 12.018838 11.281673 12.214946 2.656925 2.498208 3.095124 3.817858 2.635163 0.000000 13.744923 7.618807 8.107970 3.955569 3.530350 2.188776 3.494679 1.106545 2.194174 5.410837 4.708708 6.307005 6.446865 8.307607 9.550539 10.491267 9.994512 11.721066 11.276009 12.056019 3.834830 2.544442 2.503245 4.336661 3.828522 1.781131 0.000000 11.257508 5.356805 6.011074 2.785429 3.380982 2.808250 2.168771 2.180239 1.107192 4.108293 4.567198 4.458197 4.415039 6.039122 7.172742 8.149076 7.557338 9.321293 8.805387 9.590992 4.046772 3.827885 2.637808 2.478768 3.093733 3.092927 2.506490 0.000000 12.136687 6.384837 7.473775 3.459942 3.965998 3.492778 2.172979 2.196422 1.107145 4.616692 5.436573 5.086699 5.511902 7.289741 8.302573 9.405375 8.424751 10.483849 9.608410 10.552088 4.165245 4.348852 3.831252 2.502326 2.482238 2.497968 2.568290 1.787689 0.000000 11.103908 4.607637 6.222387 2.167488 2.926081 4.312556 2.657920 4.638355 4.145968 1.120410 3.570733 2.183556 3.496679 5.863665 6.987889 8.291453 7.019702 9.434353 8.332414 9.427237 2.789421 5.028957 4.817799 2.846205 2.492362 4.620248 5.732189 4.667078 4.764881 0.000000 10.815307 4.113957 5.166507 2.115550 2.610330 4.066276 3.388274 4.914810 4.622753 1.102927 2.476192 2.157642 2.768315 5.103981 6.412669 7.561408 6.772023 8.821752 8.151760 9.055180 2.963856 4.712929 4.270532 3.671204 3.680841 5.178192 5.922088 4.832298 5.515021 1.785053 0.000000 12.581482 5.875857 6.361010 2.947805 2.228302 3.500915 4.307655 4.772568 5.120667 2.851918 1.104035 4.147420 4.432663 6.630466 8.050116 9.042425 8.606230 10.381468 10.002224 10.787441 2.490404 3.673535 3.789565 4.998143 4.494802 4.967132 5.655892 5.387055 6.122347 3.265804 2.053464 0.000000 13.608039 6.910043 7.053104 3.462981 2.176680 2.635651 4.635679 4.116354 4.917391 4.053417 1.105089 5.366610 5.425094 7.516852 8.995245 9.881591 9.681318 11.266168 11.090451 11.790249 2.583574 2.375648 2.867153 5.530486 4.899200 4.394397 4.747961 5.127019 5.944843 4.527820 3.540240 1.775719 0.000000 11.880031 5.277894 5.264760 2.702189 2.185700 2.875767 4.106487 4.278063 4.549240 3.169604 1.105697 4.121245 3.833317 5.769945 7.257260 8.102249 8.023108 9.492330 9.424903 10.059138 3.098465 3.242085 2.622678 4.734792 4.698681 4.856700 4.964391 4.463589 5.648310 4.014345 2.622767 1.794799 1.790237 0.000000 8.794779 2.632301 4.688605 2.854561 4.311623 5.270435 2.860370 5.308554 4.152512 2.205465 5.017909 1.105102 2.163471 3.989219 4.870059 6.239735 4.738145 7.268838 6.021245 7.150529 4.675270 6.277135 5.358322 2.096801 3.329634 5.651521 6.223445 4.211755 4.592656 2.538316 3.090608 5.010441 6.087413 4.930821 0.000000 8.818858 2.656487 4.575591 3.467415 4.648537 5.923559 4.068566 6.343098 5.473747 2.169826 4.860597 1.106788 2.166357 3.935318 4.848693 6.174967 4.799077 7.226030 6.085418 7.162492 4.957331 6.787872 6.014112 3.635482 4.388397 6.631853 7.332920 5.556216 6.086218 2.474726 2.460631 4.501821 5.955095 4.761332 1.774292 0.000000 8.644267 2.127575 2.819291 2.697147 3.900757 4.480143 3.357055 4.934016 4.013518 2.817417 4.185059 2.191804 1.102947 2.776155 4.132884 5.182603 4.742507 6.476067 6.127334 6.849709 4.789405 5.480429 4.047912 3.035654 4.341928 5.695024 5.617240 3.505496 4.809940 3.843487 3.173672 4.526169 5.168533 3.576780 2.540432 3.098469 0.000000 8.625062 2.124215 2.598407 3.378797 4.316048 5.278501 4.463777 6.074273 5.403087 2.820682 4.042177 2.200474 1.105756 2.660198 4.066364 5.063924 4.762375 6.385884 6.148288 6.818985 5.108712 6.105848 4.927333 4.268950 5.229995 6.710204 6.866567 5.073268 6.281880 3.827852 2.599021 3.998581 5.058971 3.386017 3.102038 2.534567 1.788715 0.000000 4.973859 4.038763 2.544851 7.844491 8.915785 9.384002 8.439632 9.902983 8.917169 7.575807 8.712691 6.384818 5.048372 2.670398 2.168716 1.094677 3.438008 2.182357 3.928826 3.425569 9.851823 10.278872 8.653664 7.839284 9.401451 10.780358 10.357782 8.126246 9.530862 8.507268 7.584095 8.863884 9.575124 7.785227 6.630851 6.524005 5.174475 5.000139 0.000000 4.967675 2.414955 4.023243 6.382638 7.815326 8.629716 6.500552 8.739401 7.431926 5.697719 8.137655 4.152012 3.820863 2.768156 2.174580 3.441054 1.093075 3.931609 2.177510 3.423499 8.386469 9.670122 8.357460 5.567834 7.126029 9.289086 9.462667 7.056562 7.755390 6.176933 6.140204 8.073381 9.219364 7.651658 3.869605 4.001446 4.379623 4.459177 4.332723 0.000000 2.920489 5.831183 4.965013 9.995569 11.193851 11.690844 10.404194 12.054016 10.913519 9.616843 11.100243 8.249961 7.123359 4.679277 3.451806 2.183537 3.932041 1.093518 3.454706 2.179191 12.068090 12.640444 11.004621 9.641572 11.306861 12.894978 12.504109 10.140019 11.373525 10.427885 9.725953 11.192851 12.011607 10.224666 8.301788 8.236621 7.338893 7.223872 2.531945 5.025081 0.000000 2.915988 4.838861 5.859218 8.882269 10.327605 11.084171 8.889486 11.105963 9.724714 8.205988 10.645752 6.659405 6.302536 4.729765 3.450335 3.927778 2.183882 3.453928 1.093514 2.177630 10.892322 12.140719 10.764433 7.890678 9.483886 11.663896 11.762221 9.293284 9.918982 8.617783 8.636018 10.568403 11.721506 10.115712 6.302251 6.411247 6.792124 6.852446 5.022303 2.524253 4.349740 0.000000 C16H22ClNO2 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 0 273.62969999999984 AuxInfo=1/0/N:11,8,9,12,6,16,17,18,19,7,10,13,5,15,20,14,1,4,3,2/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,14.3,15.3,16.3,19.1/rA:42ClOO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s4;s5;s10;s2s12;s2s3;s14;s15;s15;s16;s17;s1s18s19;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8571867 0.0831460 0.0815271 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= 14196 NPrTT= 70610 LenC2= 11390 LenP2D= 35536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 8.01D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 231 231 231 231 231 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1286.56891893803 -1286.55689108477 0.012027853255 -1286.80317952674 -0.246288441967 -1285.92899982456 0.874179702174 -1286.90014446657 -0.971144642011 -1286.97970971519 -0.079565248620 -1286.98309046969 -0.003380754491 -1286.98338870803 -0.000298238347 -1286.98345210326 -0.000063395228 -1286.98345756680 -0.000005463540 -1286.98345161450 0.000005952300 -1286.98345160445 0.000000010045 -1286.98345176897 -0.000000164512 -1286.98345195440 -0.000000185431 -1286.98345201786 -0.000000063465 -1286.98345201948 -0.000000001614 -1286.98345201969 -0.000000000214 -1286.98345201973 -0.000000000040 -1286.98345202 18 1.281477525610e+03 -6.153663576644e+03 2.017627016669e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516429487. IVT= 213094 IEndB= 213094 NGot= 2818572288 MDV= 2310239814 LenX= 2310239814 LenY= 2310175869 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 2818571612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516228792. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 4.24D+02 1.39D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 1.12D+02 2.49D+00. 126 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 7.16D-01 1.55D-01. 126 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 6.00D-04 3.93D-03. 70 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 1.42D-07 3.59D-05. 9 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 2.06D-11 4.42D-07. 1 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 4.40D-15 6.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 584 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.475 17.889 167.894 2.219 -19.343 147.611 430.319 40.517 310.948 10.639 -73.040 261.631 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2710.100S Mon May 1 14:05:04 2017 -100.71080 -18.80441 -18.75774 -13.98814 -10.02864 -9.98057 -9.94812 -9.93619 -9.93095 -9.93062 -9.92945 -9.92820 -9.92650 -9.92265 -9.91534 -9.90217 -9.89013 -9.88993 -9.88792 -9.88381 -9.18983 -7.01555 -7.00198 -7.00143 -1.00495 -0.92731 -0.83953 -0.82033 -0.77405 -0.73205 -0.70784 -0.70033 -0.69793 -0.68743 -0.63286 -0.61718 -0.58112 -0.57333 -0.56174 -0.53808 -0.52212 -0.51510 -0.48831 -0.48299 -0.44658 -0.44092 -0.42831 -0.42396 -0.41864 -0.40992 -0.40296 -0.39739 -0.39609 -0.39015 -0.38594 -0.38326 -0.36796 -0.35971 -0.34927 -0.34432 -0.33539 -0.33295 -0.32792 -0.32480 -0.32178 -0.31616 -0.30748 -0.29709 -0.29334 -0.29246 -0.28044 -0.27573 -0.26848 -0.26423 -0.25648 -0.24776 -0.23168 -0.22805 -0.16600 -0.09074 -0.05839 -0.02076 -0.00339 0.05102 0.07848 0.08389 0.09044 0.09434 0.09722 0.10265 0.10397 0.10492 0.11706 0.12671 0.12863 0.13022 0.13645 0.13963 0.14217 0.15194 0.15399 0.15963 0.16375 0.16736 0.17061 0.17549 0.18013 0.18461 0.18796 0.19340 0.19662 0.19968 0.20595 0.21354 0.21728 0.21812 0.23006 0.23692 0.23900 0.24417 0.24862 0.25266 0.25873 0.27390 0.27459 0.27815 0.29006 0.29375 0.29815 0.30814 0.31624 0.31792 0.32525 0.32856 0.33383 0.34404 0.34594 0.34900 0.35391 0.36208 0.36753 0.36960 0.37609 0.38113 0.38461 0.38615 0.39000 0.40463 0.40578 0.41378 0.41858 0.43292 0.43875 0.44766 0.45498 0.46271 0.46898 0.47639 0.48739 0.49222 0.49872 0.50227 0.51225 0.51899 0.53663 0.53973 0.55080 0.57873 0.60531 0.61198 0.62381 0.62864 0.66346 0.67973 0.68102 0.70408 0.72487 0.72800 0.74758 0.77460 0.79701 0.82875 0.84326 0.84716 0.86331 0.87584 0.88509 0.89212 0.90739 0.92704 0.93574 0.93949 0.94532 0.96633 0.96841 0.97760 1.00357 1.02561 1.03777 1.03881 1.04331 1.05235 1.06126 1.08055 1.08886 1.09174 1.10977 1.12367 1.14924 1.16627 1.17664 1.17892 1.19354 1.20250 1.20978 1.22910 1.23770 1.26848 1.29471 1.32240 1.33749 1.40795 1.42490 1.44805 1.47149 1.58473 1.67547 1.76568 5.86703 5.89888 5.90182 8.79806 22.25539 22.45750 22.47057 22.51389 22.55195 22.55813 22.57859 22.58972 22.62135 22.64542 22.65145 22.66375 22.67850 22.68287 22.68458 22.75874 31.55969 41.51694 41.55752 217.69948 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 Cl O O N 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 H -0.047455 -0.290785 -0.254369 -0.128279 0.029103 -0.410835 -0.365195 -0.415461 -0.391214 -0.341617 -0.760242 -0.451904 -0.238603 0.194930 0.225860 -0.331066 -0.325489 -0.209482 -0.201135 -0.094108 0.172265 0.188956 0.204089 0.209399 0.173666 0.190190 0.215689 0.205464 0.193021 0.193342 0.213330 0.212395 0.218597 0.230906 0.216975 0.219108 0.259189 0.219988 0.276409 0.275022 0.260810 0.258538 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 Cl O O N C C C C C C C C C C C C C C C C -0.047455 -0.290785 -0.254369 -0.128279 0.201368 -0.017790 0.017869 -0.009582 0.007271 0.065054 -0.098344 -0.015821 0.240574 0.194930 0.225860 -0.054657 -0.050467 0.051329 0.057403 -0.094108 0.00000 1.16580336e+00 -5.46547996e-01 6.22645056e-01 2.84474929e+02 1.78889632e+01 1.67894192e+02 2.21901702e+00 -1.93428671e+01 1.47610518e+02 -22.6344 -4.4089 -0.0026 -0.0023 -0.0023 1.5392 5.8157 14.1540 21.4722 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -20.5497 12.6821 20.1556 43.1858 53.6570 73.4718 81.1595 89.2876 152.7941 163.3251 178.0423 197.1079 214.5949 251.8404 276.1761 286.1165 299.9461 310.9416 324.7488 330.2471 364.1199 409.9811 412.7216 439.1651 445.7159 474.9344 484.7587 501.2320 542.3158 557.6086 622.4252 669.2504 694.2704 697.7162 740.7760 787.4584 801.8355 815.1963 825.7091 839.0965 851.1191 864.0738 877.7703 894.3761 925.9619 933.8555 977.1243 978.3144 988.5322 988.7992 997.4705 999.8295 1046.4269 1066.7797 1069.7338 1077.4122 1084.6070 1103.6995 1107.7645 1115.8369 1125.9749 1134.5971 1154.7453 1169.9887 1177.0830 1210.9029 1223.5123 1243.8988 1250.4328 1262.7571 1271.2435 1274.8036 1289.8213 1302.2484 1315.8999 1323.2948 1338.9097 1348.5325 1353.2035 1363.8074 1368.4819 1376.8133 1382.5794 1386.0556 1395.9743 1448.7354 1457.7325 1463.8897 1464.4472 1471.6250 1472.0751 1475.7084 1478.7081 1486.4424 1488.0656 1576.7452 1598.2861 1617.6170 2807.9595 2824.4823 2853.2924 2967.4077 2976.9231 2981.6395 2985.9457 3004.0080 3013.5327 3031.2461 3038.4187 3040.6119 3048.2230 3052.5077 3066.1621 3076.9159 3081.5716 3093.4137 3156.6996 3164.6228 3176.2672 3185.0867 3.2366 5.9478 4.7113 4.3238 5.8298 4.1826 7.6428 3.1233 3.5302 2.7356 2.7424 1.4721 2.7473 2.4804 6.4373 5.0044 5.6522 2.7623 1.9321 2.3086 2.7949 2.9070 3.2098 3.4197 3.4585 3.4116 3.1080 6.1347 1.6794 3.4361 7.1401 4.7364 4.4531 3.3344 3.8001 1.4212 5.8967 1.5560 1.8951 1.2574 1.5979 2.1771 2.1185 1.4539 1.9404 4.0414 1.4963 1.8129 1.3828 1.6882 1.4142 4.1987 1.9407 5.5965 2.6308 2.1192 2.5120 2.6349 1.3783 1.7398 1.7028 2.1911 2.1831 1.3028 1.1222 1.7470 1.5258 3.2207 1.3268 1.2599 1.2239 1.2231 1.2480 1.2901 1.3201 1.2626 1.4023 1.5154 1.6273 1.5064 1.3850 5.7480 1.2561 1.3743 4.0216 1.0905 1.0876 1.0789 1.0853 1.2841 1.8084 1.0697 1.0800 1.0899 1.0568 8.5330 6.2890 11.0656 1.0800 1.0719 1.0716 1.0620 1.0553 1.0417 1.0614 1.0611 1.0596 1.0955 1.0884 1.1029 1.0935 1.1034 1.0934 1.0969 1.0998 1.1061 1.0889 1.0891 1.0971 1.0972 0.0008 0.0006 0.0011 0.0048 0.0099 0.0133 0.0297 0.0147 0.0486 0.0430 0.0512 0.0337 0.0745 0.0927 0.2893 0.2414 0.2996 0.1574 0.1201 0.1483 0.2183 0.2879 0.3221 0.3886 0.4048 0.4534 0.4303 0.9081 0.2910 0.6295 1.6298 1.2499 1.2646 0.9564 1.2286 0.5192 2.2337 0.6092 0.7613 0.5216 0.6820 0.9577 0.9617 0.6852 0.9803 2.0765 0.8417 1.0223 0.7962 0.9725 0.8290 2.4730 1.2521 3.7524 1.7738 1.4494 1.7410 1.8911 0.9965 1.2763 1.2719 1.6619 1.7151 1.0507 0.9161 1.5093 1.3457 2.9361 1.2223 1.1837 1.1654 1.1711 1.2233 1.2890 1.3468 1.3027 1.4811 1.6237 1.7557 1.6508 1.5282 6.4197 1.4147 1.5556 4.6175 1.3485 1.3617 1.3622 1.3714 1.6385 2.3089 1.3725 1.3913 1.4188 1.3787 12.4990 9.4654 17.0598 5.0170 5.0382 5.1401 5.5095 5.5100 5.4564 5.5756 5.6415 5.6692 5.9309 5.9203 6.0077 5.9862 6.0576 6.0567 6.1186 6.1532 6.2359 6.3931 6.4263 6.5210 6.5583 0.0571 0.1640 0.0410 0.0454 0.0778 0.4321 0.7328 0.4525 3.0061 0.8063 1.9607 1.7840 2.2141 0.2890 2.6268 6.6373 0.2212 16.5091 8.1116 3.0975 0.4723 0.0025 0.7338 0.3881 1.8429 11.6635 3.7977 23.2341 0.8292 2.9533 1.5590 20.9795 20.1596 3.6588 24.9610 1.2942 6.0540 2.0635 0.7966 1.9130 49.4360 4.4359 3.8809 6.1667 3.5330 24.0140 0.4683 2.4682 1.6054 5.3253 16.0549 100.2089 17.8031 310.2365 70.7317 20.3208 16.9709 22.7204 12.8057 5.3370 7.8780 13.1950 19.0321 0.3748 42.4050 12.0136 17.5235 360.8863 40.8025 8.7809 7.8137 6.4061 0.6036 4.9963 16.7581 11.7276 1.0444 1.3380 6.6277 7.9769 5.2591 5.6556 16.8767 2.1844 15.9797 6.9931 7.7862 6.1190 8.2621 6.6721 44.3106 9.9325 2.2788 13.8000 15.6980 13.8588 87.3420 181.4610 52.3050 107.9705 163.1629 41.4598 16.4796 44.2107 29.0540 17.0435 19.3299 75.5215 34.3798 24.3693 2.0023 82.7441 28.7616 46.8870 39.5253 44.3879 0.0001 0.8448 3.5823 1.8896 17 8 8 7 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 1 0.01 -0.06 0.01 0.00 0.03 -0.01 -0.02 0.01 -0.03 -0.01 0.07 -0.01 0.06 -0.07 0.05 0.08 -0.07 0.06 -0.16 0.07 -0.08 -0.06 -0.07 0.00 -0.14 0.07 -0.07 0.00 0.09 -0.01 0.21 -0.06 0.11 0.00 0.10 0.02 0.00 0.04 -0.03 -0.01 0.02 -0.02 -0.01 0.00 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.03 0.00 0.02 -0.02 0.00 0.00 -0.03 0.00 0.00 -0.17 0.05 0.14 -0.17 0.11 0.16 0.03 0.06 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