Gaussian 09 GINC-KIMIK2133 CBGUSER 000087320 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 323.66849999999977 0 1 AuxInfo=1/0/N:10,11,7,8,18,17,23,24,21,15,14,6,9,20,22,19,13,12,16,1,5,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:47ClOO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s2s6;s7;s8;s2;s12;s12;s13;s3s5s13;s14;s15s17;s5;s19;s19;s1s20;s21;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s17;s18;s5;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31605.inp" -scrdir="/scratch/" chk=000087320.chk nprocshared=8 mem=31GB #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 000087320 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 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 13 13 14 14 15 15 17 17 18 19 19 20 20 21 21 22 23 23 24 22 9 12 16 6 7 8 16 19 43 9 25 26 10 27 28 11 29 30 31 32 33 34 35 36 37 38 13 14 15 16 17 39 18 40 18 41 42 20 21 22 44 23 45 24 24 46 47 1.7211 1.4216 1.3704 1.2406 1.4625 1.4624 1.4625 1.4011 1.4165 1.0173 1.5204 1.0973 1.0951 1.5194 1.0972 1.0932 1.5193 1.0973 1.0948 1.0978 1.0953 1.0942 1.0956 1.096 1.0942 1.094 1.0961 1.3912 1.3913 1.3949 1.4562 1.3949 1.0856 1.3949 1.087 1.3948 1.0861 1.0862 1.3843 1.3844 1.395 1.0798 1.3947 1.0864 1.395 1.3948 1.086 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A81 A82 9 6 6 7 16 16 19 4 4 4 9 9 25 4 4 4 10 10 27 4 4 4 11 11 29 2 2 2 6 6 31 7 7 7 33 33 34 8 8 8 36 36 37 2 2 13 12 12 15 12 12 17 13 13 18 3 3 5 14 14 18 15 15 17 5 5 20 19 19 22 19 19 23 1 1 20 21 21 24 22 22 23 2 4 4 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 12 7 8 8 19 43 43 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 6 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 13 14 14 15 16 16 17 39 39 18 40 40 5 13 13 18 41 41 17 42 42 20 21 21 22 44 44 23 45 45 20 24 24 24 46 46 23 47 47 116.7971 110.4613 110.4491 110.456 128.4309 117.6112 113.9482 110.6721 111.8392 110.5489 109.8522 105.6682 108.045 111.1798 112.0704 111.4266 109.8558 104.33 107.6452 111.1826 111.9682 110.6051 109.57 105.6519 107.6106 108.7417 107.6407 114.338 107.9259 111.235 106.7008 112.5129 111.7293 109.5712 109.013 106.4745 107.2747 112.6494 111.801 109.4184 109.2083 106.3376 107.1361 120.6168 118.8565 120.5267 119.7327 121.1482 119.1191 119.737 122.8672 117.3549 119.9999 121.2351 118.7638 125.1867 118.9922 115.8101 119.9944 120.0377 119.9657 120.0092 120.0101 119.9803 119.2895 119.1809 121.5296 119.2326 124.3308 116.4365 119.242 121.3361 119.4217 120.0048 120.006 119.9891 119.9953 119.9894 120.0152 120.0113 120.8031 119.1856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 9 9 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 19 19 43 43 16 16 43 43 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 2 2 14 14 2 2 13 13 12 12 16 16 12 12 15 15 12 12 39 39 13 13 40 40 14 14 41 41 5 5 21 21 5 5 20 20 19 19 44 44 19 19 45 45 1 1 20 20 21 21 46 46 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 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 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 9 9 9 12 12 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 16 16 16 16 19 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 6 31 32 13 14 9 25 26 9 25 26 10 27 28 10 27 28 11 29 30 11 29 30 3 13 3 13 20 21 20 21 2 31 32 2 31 32 2 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 15 16 15 16 17 39 17 39 18 40 18 40 3 5 3 5 18 41 18 41 17 42 17 42 15 42 15 42 22 44 22 44 23 45 23 45 1 24 1 24 24 46 24 46 23 47 23 47 22 47 22 47 -150.9232 92.4003 -25.9462 150.0643 -29.9957 59.2733 -63.563 175.998 -178.2312 58.9324 -61.5065 -177.5019 59.1198 -61.5766 60.0066 -63.3716 175.932 57.497 -65.4373 174.55 179.9955 57.0613 -62.9514 -0.0007 -178.7794 -178.7929 2.4284 0.0678 179.9972 178.8968 -1.1738 59.265 175.7587 -67.5145 -176.7516 -60.2579 56.469 -60.4359 56.0578 172.7846 -74.656 48.3564 167.1043 49.9799 172.9923 -68.2598 165.123 -71.8646 46.8833 -75.2757 48.1505 166.6716 49.0266 172.4529 -69.026 164.6887 -71.885 46.6361 179.9301 -0.0098 -0.0089 -179.9488 -179.9242 -2.3115 0.0159 177.6286 0.0004 -179.5979 179.9415 0.3433 -148.9196 29.9393 31.1401 -150.001 -0.0145 179.4496 -177.7569 1.7072 0.001 -179.7909 179.6091 -0.1827 0.0061 179.798 -179.4584 0.3335 179.9302 -0.03 0.0026 -179.9577 -179.9314 -0.0529 -0.0036 179.8748 -179.9688 -0.0118 -0.0055 179.9515 0.0139 179.929 -179.8669 0.0482 179.9791 -0.0102 0.0221 -179.9672 -0.0232 179.9663 -179.9383 0.0513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 282 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 47 47 47 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= 18915 NPrTT= 94967 LenC2= 16512 LenP2D= 51035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 6.09D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00350 0.00354 0.00506 0.00576 0.00631 0.00683 0.00873 0.01085 0.01385 0.01602 0.01901 0.01983 0.02053 0.02115 0.02151 0.02155 0.02157 0.02158 0.02158 0.02161 0.02163 0.02170 0.02178 0.02196 0.02214 0.02236 0.02302 0.02360 0.02704 0.03511 0.04102 0.04215 0.04232 0.04547 0.05429 0.05446 0.05533 0.05576 0.05681 0.05764 0.05797 0.05895 0.06007 0.09471 0.09732 0.09795 0.11289 0.11581 0.12645 0.12990 0.13122 0.14775 0.15602 0.15874 0.15988 0.15997 0.15999 0.16000 0.16001 0.16003 0.16006 0.16027 0.16038 0.16064 0.16135 0.16219 0.17651 0.18585 0.20007 0.21859 0.21995 0.22131 0.22325 0.22571 0.23123 0.23359 0.23798 0.24363 0.24633 0.25004 0.25028 0.25417 0.26556 0.29042 0.30224 0.30510 0.30999 0.33479 0.33840 0.33926 0.33982 0.34031 0.34118 0.34172 0.34181 0.34249 0.34265 0.34327 0.34337 0.34390 0.34530 0.34810 0.35088 0.35152 0.35185 0.35259 0.35266 0.35304 0.35546 0.35730 0.36557 0.37138 0.37397 0.38294 0.39771 0.40771 0.41970 0.42514 0.42777 0.43088 0.43891 0.44558 0.44873 0.46276 0.46484 0.46519 0.46693 0.47065 0.47243 0.47306 0.48184 0.53533 0.54882 0.85899 1.31174 RFO step: Lambda=-6.48260742D-08. 1 2 0.00092934 0.00000052 0.00000020 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 3.45806 2.78002 2.66676 2.40756 2.80658 2.82320 2.82582 2.62828 2.67808 1.95351 2.89313 2.12479 2.08481 2.91054 2.11989 2.08702 2.91254 2.11977 2.08510 2.09453 2.09267 2.08601 2.08706 2.08820 2.08616 2.08734 2.08838 2.70153 2.67491 2.68029 2.86450 2.66701 2.06588 2.66106 2.06922 2.66903 2.07034 2.06806 2.68956 2.69216 2.65489 2.06074 2.65978 2.07420 2.65981 2.67557 2.07061 2.06575 2.08251 1.96035 1.93274 1.95419 2.22906 2.01768 2.03643 2.02281 1.94976 1.88611 1.84594 1.88355 1.86920 1.98994 1.93572 1.87581 1.91053 1.87620 1.87060 1.99406 1.93127 1.87192 1.90792 1.88994 1.86348 1.89629 1.91228 1.90490 1.88804 1.96904 1.89280 1.97134 1.92970 1.90965 1.89470 1.87105 1.88461 1.97032 1.93524 1.90948 1.89196 1.86893 1.88493 2.04299 2.13124 2.10891 2.05284 2.21484 2.01545 2.09360 2.10794 2.08164 2.12958 2.03029 2.12332 2.15182 2.09485 2.03629 2.09792 2.08332 2.10194 2.08337 2.09759 2.10221 2.15503 2.03618 2.09198 2.05856 2.09275 2.13187 2.09626 2.07279 2.11410 2.06008 2.06616 2.15694 2.11214 2.08968 2.08136 2.05048 2.11162 2.12108 3.04893 0.98956 -1.08062 3.09751 -0.05402 0.93129 -1.18451 3.04677 3.13044 1.01463 -1.03727 -3.06285 1.05425 -0.98525 1.03287 -1.13321 3.11047 1.01689 -1.14530 3.11156 -3.06371 1.05728 -0.96904 0.01797 -3.10075 -3.11589 0.04857 -0.05931 3.08332 3.07448 -0.06608 0.97734 3.05201 -1.13735 -3.13535 -1.06068 1.03315 -1.13952 0.93515 3.02898 -1.24493 0.88212 2.95561 0.93463 3.06168 -1.14801 2.96088 -1.19526 0.87824 -1.25062 0.87620 2.95337 0.92405 3.05087 -1.15514 2.94801 -1.20835 0.86882 3.11377 -0.03963 -0.01802 3.11176 -3.11922 0.02169 0.01207 -3.13021 0.01062 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-0.00001 0.00002 -0.00005 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00005 0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00005 -0.00003 -0.00001 0.00001 0.00000 0.00004 -0.00002 -0.00002 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00003 0.00000 0.00073 0.00075 0.00079 -0.00105 -0.00102 0.00010 0.00014 0.00020 0.00018 0.00023 0.00029 0.00037 0.00031 0.00032 0.00027 0.00021 0.00023 0.00089 0.00086 0.00085 0.00095 0.00091 0.00091 -0.00027 -0.00007 -0.00040 -0.00020 0.00000 0.00000 0.00014 0.00013 -0.00026 -0.00031 -0.00031 -0.00030 -0.00034 -0.00035 -0.00038 -0.00043 -0.00043 -0.00005 -0.00003 -0.00004 0.00002 0.00005 0.00003 -0.00005 -0.00003 -0.00004 -0.00030 -0.00033 -0.00031 -0.00026 -0.00028 -0.00026 -0.00028 -0.00030 -0.00028 0.00003 0.00000 0.00000 -0.00004 -0.00002 -0.00005 0.00002 -0.00001 -0.00006 -0.00001 -0.00003 0.00002 0.00018 -0.00001 0.00015 -0.00004 0.00002 -0.00004 0.00006 -0.00001 0.00010 0.00002 0.00005 -0.00003 -0.00008 0.00000 -0.00002 0.00006 -0.00001 -0.00004 -0.00001 -0.00004 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00004 0.00002 0.00006 0.00004 0.00004 0.00003 0.00004 0.00003 -0.00006 -0.00005 -0.00003 -0.00002 0.00005 -0.00004 -0.00007 -0.00003 -0.00003 -0.00013 0.00003 0.00006 -0.00002 0.00005 0.00001 0.00005 -0.00002 0.00003 -0.00001 0.00000 0.00004 -0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00006 -0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00008 -0.00008 -0.00004 0.00000 0.00003 -0.00004 0.00002 -0.00002 -0.00001 0.00000 0.00006 0.00012 -0.00008 -0.00001 -0.00015 0.00003 0.00012 0.00011 -0.00006 0.00002 -0.00009 0.00011 -0.00010 0.00000 0.00007 0.00009 -0.00002 -0.00009 -0.00006 -0.00001 -0.00002 0.00007 0.00000 -0.00006 0.00002 0.00010 -0.00007 0.00007 0.00005 -0.00009 -0.00007 0.00004 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00004 -0.00002 0.00005 -0.00002 -0.00004 -0.00001 0.00007 -0.00002 -0.00004 0.00002 -0.00011 0.00009 0.00003 0.00000 -0.00003 0.00000 0.00007 -0.00007 -0.00008 0.00006 0.00002 -0.00003 0.00003 0.00000 0.00002 -0.00003 0.00001 -0.00008 0.00011 -0.00003 0.00001 -0.00002 0.00000 0.00003 0.00003 -0.00006 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00003 -0.00005 -0.00013 -0.00005 -0.00012 0.00003 -0.00047 -0.00038 -0.00023 -0.00046 -0.00037 -0.00022 0.00015 0.00012 0.00010 0.00017 0.00015 0.00013 0.00113 0.00115 0.00109 0.00121 0.00123 0.00118 -0.00012 -0.00015 -0.00062 -0.00065 -0.00011 -0.00004 0.00039 0.00046 -0.00072 -0.00071 -0.00082 -0.00079 -0.00079 -0.00090 -0.00091 -0.00090 -0.00101 -0.00015 -0.00013 -0.00014 -0.00008 -0.00006 -0.00007 -0.00021 -0.00019 -0.00020 -0.00010 -0.00012 -0.00011 -0.00013 -0.00015 -0.00014 -0.00014 -0.00015 -0.00015 0.00030 0.00036 0.00015 0.00021 -0.00026 -0.00032 -0.00011 -0.00017 -0.00011 -0.00002 -0.00016 -0.00007 0.00027 0.00029 0.00032 0.00034 0.00002 0.00001 0.00008 0.00007 0.00003 0.00002 -0.00007 -0.00008 0.00002 0.00003 0.00003 0.00004 -0.00001 -0.00002 -0.00009 -0.00009 0.00005 0.00006 0.00012 0.00013 -0.00008 -0.00002 -0.00007 -0.00002 -0.00005 -0.00011 -0.00006 -0.00012 0.00015 0.00016 0.00010 0.00010 -0.00006 -0.00007 0.00000 -0.00001 3.45811 2.77998 2.66669 2.40753 2.80655 2.82306 2.82585 2.62834 2.67806 1.95357 2.89314 2.12484 2.08479 2.91057 2.11989 2.08702 2.91258 2.11973 2.08507 2.09452 2.09266 2.08602 2.08704 2.08819 2.08615 2.08733 2.08839 2.70152 2.67497 2.68026 2.86449 2.66699 2.06587 2.66106 2.06920 2.66903 2.07033 2.06806 2.68963 2.69208 2.65485 2.06074 2.65981 2.07415 2.65983 2.67556 2.07060 2.06575 2.08257 1.96047 1.93265 1.95418 2.22890 2.01771 2.03655 2.02292 1.94969 1.88614 1.84585 1.88366 1.86910 1.98994 1.93579 1.87591 1.91050 1.87612 1.87055 1.99405 1.93125 1.87198 1.90792 1.88988 1.86350 1.89640 1.91221 1.90497 1.88809 1.96895 1.89274 1.97138 1.92971 1.90964 1.89470 1.87103 1.88460 1.97035 1.93522 1.90953 1.89194 1.86889 1.88492 2.04305 2.13122 2.10887 2.05287 2.21472 2.01554 2.09364 2.10794 2.08161 2.12958 2.03035 2.12325 2.15174 2.09491 2.03631 2.09789 2.08335 2.10195 2.08339 2.09756 2.10222 2.15495 2.03628 2.09195 2.05857 2.09274 2.13187 2.09629 2.07282 2.11404 2.06011 2.06614 2.15694 2.11213 2.08970 2.08136 2.05048 2.11165 2.12105 3.04888 0.98943 -1.08067 3.09739 -0.05399 0.93082 -1.18490 3.04654 3.12998 1.01426 -1.03749 -3.06270 1.05438 -0.98515 1.03305 -1.13306 3.11060 1.01801 -1.14416 3.11265 -3.06250 1.05851 -0.96787 0.01785 -3.10090 -3.11651 0.04792 -0.05943 3.08327 3.07487 -0.06561 0.97662 3.05129 -1.13817 -3.13614 -1.06147 1.03225 -1.14042 0.93425 3.02797 -1.24509 0.88198 2.95547 0.93455 3.06162 -1.14808 2.96067 -1.19545 0.87804 -1.25072 0.87609 2.95326 0.92392 3.05073 -1.15528 2.94787 -1.20851 0.86867 3.11407 -0.03928 -0.01787 3.11197 -3.11948 0.02137 0.01196 -3.13038 0.01051 -3.13319 -3.12067 0.01882 3.07305 -0.09060 -0.08008 3.03945 0.00192 3.14146 -3.13894 0.00060 0.00287 3.13950 -3.13651 0.00012 -0.00926 3.13731 3.13441 -0.00221 -3.13793 0.00627 0.00252 -3.13647 3.13707 -0.01337 -0.00345 3.12929 3.14106 0.00019 -0.00320 3.13911 0.00167 3.14138 -3.13086 0.00885 3.14038 0.00023 -0.00193 3.14110 0.00097 3.14112 -3.13875 0.00140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000012 0.004954 0.000929 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.126410e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 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 13 13 14 14 15 15 17 17 18 19 19 20 20 21 21 22 23 23 24 22 9 12 16 6 7 8 16 19 43 9 25 26 10 27 28 11 29 30 31 32 33 34 35 36 37 38 13 14 15 16 17 39 18 40 18 41 42 20 21 22 44 23 45 24 24 46 47 1.8299 1.4711 1.4112 1.274 1.4852 1.494 1.4954 1.3908 1.4172 1.0338 1.531 1.1244 1.1032 1.5402 1.1218 1.1044 1.5413 1.1217 1.1034 1.1084 1.1074 1.1039 1.1044 1.105 1.1039 1.1046 1.1051 1.4296 1.4155 1.4183 1.5158 1.4113 1.0932 1.4082 1.095 1.4124 1.0956 1.0944 1.4233 1.4246 1.4049 1.0905 1.4075 1.0976 1.4075 1.4159 1.0957 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A81 A82 9 6 6 7 16 16 19 4 4 4 9 9 25 4 4 4 10 10 27 4 4 4 11 11 29 2 2 2 6 6 31 7 7 7 33 33 34 8 8 8 36 36 37 2 2 13 12 12 15 12 12 17 13 13 18 3 3 5 14 14 18 15 15 17 5 5 20 19 19 22 19 19 23 1 1 20 21 21 24 22 22 23 2 4 4 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 12 7 8 8 19 43 43 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 6 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 13 14 14 15 16 16 17 39 39 18 40 40 5 13 13 18 41 41 17 42 42 20 21 21 22 44 44 23 45 45 20 24 24 24 46 46 23 47 47 119.3191 112.3195 110.7376 111.9668 127.7155 115.6046 116.6786 115.8983 111.7128 108.0664 105.7645 107.9195 107.0974 114.0154 110.9086 107.4761 109.4652 107.4986 107.1777 114.251 110.6538 107.2529 109.3159 108.2856 106.7696 108.6496 109.5655 109.1425 108.1767 112.8177 108.4497 112.9496 110.5638 109.4147 108.5585 107.2032 107.9801 112.8908 110.8811 109.4049 108.4011 107.0817 107.9986 117.0546 122.1113 120.8316 117.6193 126.9007 115.4768 119.9547 120.7759 119.2694 122.0159 116.3268 121.6571 123.2902 120.026 116.6709 120.202 119.3654 120.4325 119.3685 120.1831 120.4478 123.4739 116.6643 119.8617 117.9469 119.9058 122.1472 120.1068 118.7623 121.1289 118.0341 118.3823 123.5835 121.0167 119.73 119.2533 117.4841 120.987 121.5289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 12 9 9 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 19 19 43 43 16 16 43 43 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 2 2 14 14 2 2 13 13 12 12 16 16 12 12 15 15 12 12 39 39 13 13 40 40 14 14 41 41 5 5 21 21 5 5 20 20 19 19 44 44 19 19 45 45 1 1 20 20 21 21 46 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 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 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 9 9 9 12 12 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 16 16 16 16 19 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 6 31 32 13 14 9 25 26 9 25 26 10 27 28 10 27 28 11 29 30 11 29 30 3 13 3 13 20 21 20 21 2 31 32 2 31 32 2 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 15 16 15 16 17 39 17 39 18 40 18 40 3 5 3 5 18 41 18 41 17 42 17 42 15 42 15 42 22 44 22 44 23 45 23 45 1 24 1 24 24 46 24 46 23 47 23 47 22 47 22 174.6906 56.6978 -61.9151 177.4742 -3.0951 53.359 -67.8676 174.5673 179.3608 58.1342 -59.4309 -175.4885 60.4041 -56.4508 59.1793 -64.9281 178.2169 58.2634 -65.621 178.2793 -175.5379 60.5776 -55.5221 1.0299 -177.6599 -178.5274 2.7828 -3.3985 176.661 176.1547 -3.7858 55.9973 174.867 -65.1654 -179.6421 -60.7724 59.1952 -65.2896 53.5802 173.5478 -71.3293 50.5416 169.3441 53.5505 175.4214 -65.7761 169.6458 -68.4833 50.3193 -71.655 50.2027 169.2159 52.9443 174.802 -66.1848 168.9087 -69.2336 49.7797 178.406 -2.2709 -1.0325 178.2907 -178.7182 1.2426 0.6913 -179.3478 0.6084 -179.5174 -178.792 1.0822 176.0576 -5.2073 -4.6067 174.1283 0.1091 179.9916 -179.8523 0.0302 0.1629 179.8794 -179.7046 0.0119 -0.5317 179.7526 179.587 -0.1287 -179.7895 0.3602 0.1492 -179.7011 179.7379 -0.7699 -0.2049 179.2874 179.974 0.0122 -0.1792 179.859 0.0984 179.994 -179.3817 0.514 179.922 0.0041 -0.1164 179.9657 0.0592 179.9766 -179.8369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.66849999999977 AuxInfo=1/0/N:10,11,7,8,18,17,23,24,21,15,14,6,9,20,22,19,13,12,16,1,5,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:47ClOO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s2s6;s7;s8;s2;s12;s12;s13;s3s5s13;s14;s15s17;s5;s19;s19;s1s20;s21;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s17;s18;s5;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.483164 0.000000 4.888879 3.989568 0.000000 7.256650 2.831777 5.036927 0.000000 5.118171 2.582234 2.346342 3.949881 0.000000 8.173654 2.391912 5.687869 1.462538 4.195217 0.000000 7.963499 3.391757 5.231272 1.462396 4.735697 2.402700 0.000000 7.234535 4.164467 5.991984 1.462511 4.852538 2.402617 2.402601 0.000000 8.530727 1.421578 5.223110 2.453660 3.893883 1.520359 2.865575 3.754889 0.000000 7.388315 4.441283 5.068847 2.460220 5.110024 3.758632 1.519382 2.882147 4.244520 0.000000 6.878032 4.468317 6.331259 2.460307 4.764218 2.856819 3.758991 1.519325 4.247632 4.278457 0.000000 7.770921 1.370426 3.538402 3.853538 2.857762 3.610809 4.004818 5.265841 2.378139 4.856637 5.725068 0.000000 6.913387 2.399028 2.326129 4.494600 2.420837 4.609945 4.608687 5.813326 3.615795 5.070897 6.245621 1.391166 0.000000 9.136705 2.377873 4.703252 4.707829 4.224916 4.234405 4.601611 6.158780 2.759374 5.583128 6.728287 1.391326 2.416078 0.000000 7.639675 3.667254 2.808274 5.741192 3.643312 5.869941 5.625613 7.084832 4.744438 5.957253 7.608633 2.409558 1.394911 2.789717 0.000000 5.460768 2.843149 1.240562 4.344530 1.401112 4.741199 4.709410 5.429176 4.164176 4.905953 5.683767 2.480275 1.456241 3.755773 2.458334 0.000000 9.697848 3.653503 4.959446 5.909688 5.026227 5.579929 5.619936 7.370997 4.129239 6.399032 8.009610 2.409738 2.789882 1.394898 2.415991 4.246008 0.000000 9.027167 4.152606 4.180726 6.349903 4.793111 6.276678 6.067796 7.775691 4.949433 6.565402 8.394173 2.782289 2.416004 2.415851 1.394851 3.741217 1.394765 0.000000 3.984496 3.744382 2.997959 4.391525 1.416497 4.803559 5.372031 4.899538 4.890426 5.547618 4.502190 4.241193 3.789369 5.614670 4.932662 2.537086 6.441729 6.156140 0.000000 2.703568 4.839510 2.829155 5.146592 2.416888 5.840429 5.946177 5.513826 5.980816 5.766861 5.232875 5.144493 4.406331 6.522984 5.338856 2.966649 7.185849 6.679252 1.384301 0.000000 4.510833 4.168928 4.364681 4.618932 2.415641 4.795403 5.851055 4.876164 5.114191 6.203567 4.070514 4.962891 4.813161 6.268840 6.038977 3.754283 7.252614 7.154331 1.384412 2.416041 0.000000 1.721068 6.038428 4.153083 5.992446 3.691265 6.730066 6.890969 6.053451 7.084262 6.606523 5.548165 6.476320 5.796182 7.862603 6.723636 4.360951 8.569207 8.069910 2.397580 1.394987 2.789765 0.000000 4.000274 5.515344 5.319137 5.545697 3.690262 5.846079 6.808900 5.478854 6.369338 6.990867 4.468502 6.332782 6.110966 7.652818 7.291789 4.930503 8.625020 8.467093 2.397534 2.789869 1.394689 2.416145 0.000000 2.703569 6.321285 5.233701 6.167606 4.184771 6.732218 7.278966 6.037237 7.251344 7.172874 5.202983 6.982768 6.523630 8.356154 7.585436 5.174055 9.208986 8.869086 2.768274 2.416040 2.415709 1.394968 1.394798 0.000000 9.143630 3.342599 6.725301 2.130025 5.291753 1.097272 2.710295 2.673418 2.156050 4.127255 3.220973 4.467603 5.564715 4.848066 6.755096 5.799396 6.178194 7.016529 5.871289 6.890655 5.776400 7.722698 6.747074 7.658738 0.000000 7.885767 2.586344 5.840812 2.112465 3.989163 1.095064 3.360422 2.673611 2.099981 4.565617 2.493853 3.944763 4.874208 4.695619 6.209475 4.829494 6.070337 6.715757 4.403217 5.559037 4.113792 6.333807 5.112274 6.142445 1.774143 0.000000 8.971612 4.117540 6.309049 2.132637 5.740751 2.678413 1.097168 2.711924 3.248041 2.155161 4.116660 4.761371 5.526169 5.127903 6.489501 5.751978 6.154031 6.766026 6.373075 6.996040 6.732778 7.891663 7.659087 8.193413 2.521446 3.703588 0.000000 8.171123 2.924849 4.788509 2.121688 4.495735 2.686420 1.093150 3.365331 2.517846 2.079826 4.575528 3.217214 3.850091 3.666654 4.736026 4.227914 4.588289 5.054071 5.382932 5.989308 6.015307 7.092251 7.114038 7.593737 3.110077 3.671307 1.768011 0.000000 8.276978 4.840450 6.974585 2.131598 5.861360 2.727170 2.660929 1.097301 4.133740 3.237331 2.151575 5.936938 6.625101 6.654274 7.856022 6.389403 7.880718 8.415578 5.974684 6.610931 5.890363 7.128242 6.465480 7.060903 2.535932 3.125046 2.504813 3.691975 0.000000 6.675078 4.770493 5.836625 2.112944 5.034473 3.359740 2.686052 1.094810 4.559556 2.536893 2.098687 5.727536 6.049222 6.706783 7.258623 5.494736 7.815142 8.057754 4.928904 5.268386 5.055757 5.701962 5.506047 5.812847 3.703738 3.649912 3.119230 3.668564 1.769067 0.000000 9.292862 2.042539 6.022953 3.384192 4.495575 2.131695 3.875105 4.527859 1.097815 5.305291 4.799891 2.885293 4.223210 2.945979 5.269121 4.878167 4.313651 5.305518 5.483748 6.689837 5.526054 7.762704 6.785232 7.803727 2.462398 2.369083 4.086235 3.544944 4.797841 5.437124 0.000000 9.111613 2.122284 5.469291 2.787041 4.568731 2.172003 2.606436 4.134048 1.095341 3.984678 4.931891 2.549713 3.771816 2.546523 4.687974 4.533479 3.773112 4.688398 5.653176 6.614609 6.039988 7.775936 7.293156 8.073375 2.487209 3.030940 2.826919 1.994625 4.364562 4.845083 1.759571 0.000000 7.582706 5.282473 5.919023 2.869923 5.848305 4.202561 2.186104 2.721930 4.977749 1.094239 4.131284 5.845646 6.083794 6.593555 7.017589 5.795699 7.463948 7.654680 6.080336 6.231740 6.594120 6.881429 7.211160 7.343922 4.411213 4.929893 2.466966 3.015361 2.878704 2.139273 5.988114 4.789587 0.000000 6.357899 4.270686 4.154994 2.658920 4.395185 4.032767 2.177497 3.127529 4.426764 1.095619 4.280497 4.608511 4.553011 5.534228 5.446559 4.143847 6.289984 6.251470 4.735571 4.795852 5.527972 5.644581 6.278414 6.329877 4.638516 4.670462 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3.752408 7.458552 7.327416 1.424632 2.464620 0.000000 1.829928 6.303662 4.227708 6.414494 3.751059 7.234234 6.990536 6.736836 7.466369 6.565247 6.548920 6.739825 5.944309 8.141974 6.840612 4.452166 8.793031 8.222358 2.423546 1.404905 2.791008 0.000000 4.099219 5.592966 5.347876 4.666393 3.718175 5.723187 5.331415 4.625789 6.374912 4.833343 4.485188 6.486677 6.190522 7.869133 7.414815 4.963108 8.845071 8.650903 2.454026 2.839351 1.407493 2.413527 0.000000 2.788979 6.538423 5.320319 6.003082 4.266809 6.989667 6.614956 6.036315 7.496178 6.050705 5.815743 7.232644 6.675922 8.643863 7.741996 5.273754 9.468139 9.072808 2.851742 2.478402 2.457520 1.407512 1.415851 0.000000 10.099543 3.384103 7.470324 2.169240 5.411969 1.124392 2.829669 2.722592 2.131554 4.274053 3.329255 4.595596 5.801873 4.950850 7.022903 6.209407 6.352871 7.271258 6.104797 7.517847 5.591405 8.299473 6.657075 7.972813 0.000000 8.749917 2.702052 6.307576 2.106925 4.253162 1.103232 3.410375 2.668030 2.144848 4.643712 2.571094 4.005848 4.956761 4.723025 6.260124 5.114250 6.085009 6.749045 4.866672 6.215477 4.449585 6.998144 5.539815 6.756834 1.791861 0.000000 9.877703 4.144134 7.652185 2.164855 5.570725 2.758099 1.121800 2.794688 3.327041 2.186812 4.248553 5.238565 6.234432 5.703384 7.436177 6.460763 7.004126 7.783170 6.065599 7.435262 5.411587 8.088534 6.334950 7.655175 2.647576 3.775714 0.000000 8.711480 2.838648 6.008584 2.107756 4.116733 2.666099 1.104402 3.411964 2.562259 2.148213 4.652352 3.746456 4.592714 4.368418 5.759769 4.841741 5.587316 6.194665 4.815420 6.142038 4.519737 6.987434 5.661674 6.829778 3.151571 3.641630 1.791629 0.000000 9.664806 4.966332 8.324720 2.162798 6.001129 2.769262 2.755796 1.121734 4.197222 3.395547 2.185745 6.344745 7.249853 7.044248 8.614031 7.169765 8.444701 9.150817 6.130916 7.472197 5.095860 7.848098 5.700586 7.115435 2.563676 3.124020 2.601557 3.757165 0.000000 8.138255 4.916402 7.455677 2.105302 5.129963 3.388349 2.654888 1.103390 4.654035 2.568526 2.158717 6.265375 6.856742 7.240319 8.254447 6.437190 8.570619 9.024368 4.923282 6.154765 3.706621 6.351031 4.103344 5.511013 3.731569 3.654065 3.091226 3.649222 1.786050 0.000000 9.863869 2.117735 6.195232 3.474802 4.699725 2.151998 4.021440 4.603666 1.108380 5.486322 4.933294 2.758856 4.112373 2.777095 5.093614 4.971410 4.120115 5.114879 5.828101 7.119042 5.895454 8.211237 7.211523 8.297020 2.434984 2.410338 4.202204 3.629719 4.832786 5.511124 0.000000 9.713184 2.111622 6.150418 2.913555 4.543652 2.210241 2.769028 4.268850 1.107393 4.185036 5.122872 2.788086 4.103684 2.884234 5.117042 4.903108 4.225222 5.184232 5.629824 6.963467 5.615668 8.023079 6.924218 8.052961 2.493164 3.092340 2.920013 2.114834 4.454918 4.952367 1.797695 0.000000 8.676339 5.395546 7.774056 2.942235 5.641295 4.314968 2.217340 2.844113 5.141763 1.103871 4.244300 6.533327 7.102448 7.378262 8.378502 6.791619 8.608234 9.062472 5.547407 6.713077 4.545010 6.967334 4.979181 6.244657 4.568442 5.007284 2.524054 3.090560 3.050981 2.150174 6.160210 4.984267 0.000000 7.189696 4.381348 6.082723 2.751356 4.082727 4.129604 2.187905 3.271474 4.606504 1.104426 4.428614 5.358209 5.659679 6.380558 6.903283 5.187697 7.496186 7.731941 3.982322 5.102822 3.225369 5.498868 3.883016 5.024190 4.775425 4.739422 3.109233 2.547203 3.946290 2.709749 5.701234 4.541338 1.792855 0.000000 8.822294 5.062267 7.254816 3.474436 5.418420 4.635004 2.173650 4.058281 4.933875 1.105028 5.500180 5.908902 6.433748 6.614782 7.544080 6.304494 7.695078 8.119958 5.592752 6.713361 4.980663 7.192569 5.661449 6.769711 4.962971 5.520405 2.550444 2.410290 4.298962 3.635044 6.002956 4.475260 1.777966 1.787260 0.000000 9.032932 4.731494 7.757253 2.949888 5.565668 2.815411 4.326513 2.217614 4.233688 5.155498 1.103949 6.082770 6.859339 6.890962 8.217145 6.682645 8.245951 8.838062 5.666931 6.903731 4.787937 7.297132 5.400815 6.680448 2.967682 2.174116 4.552248 5.006855 2.518135 3.096922 4.506545 5.023833 5.059610 5.265063 6.191827 0.000000 7.286031 4.425288 6.583340 2.760590 4.378247 3.240491 4.146291 2.192970 4.464819 4.585603 1.104571 5.740769 6.182394 6.838203 7.578726 5.644176 8.116939 8.444512 4.145227 5.290225 3.133277 5.553388 3.631365 4.890830 3.886567 2.678756 4.762128 4.766101 3.111159 2.568969 5.005599 5.266966 4.568296 4.332036 5.678140 1.791263 0.000000 8.633758 5.820579 8.316913 3.478651 6.055219 4.027240 4.639716 2.174522 5.498908 4.947566 1.105123 7.207519 7.806221 8.172741 9.214318 7.348847 9.522973 9.992782 5.761219 6.872141 4.561355 6.938954 4.734023 6.024180 4.231645 3.643550 4.925359 5.528599 2.551852 2.420135 6.001541 6.149435 4.541892 4.971003 6.026088 1.776715 1.787664 0.000000 10.334905 2.737121 5.880362 5.024283 5.100544 4.056862 5.069862 6.394286 2.547399 6.366092 6.926882 2.186865 3.467835 1.093216 3.906127 4.814401 2.166938 3.432729 6.462736 7.575498 6.912180 8.850515 8.313217 9.217075 4.388351 4.488790 5.298407 4.239403 6.672794 7.126668 2.226563 2.388333 7.263783 6.514505 6.560759 6.645670 6.862034 8.016611 0.000000 7.304604 4.562112 2.333009 7.212246 3.965513 6.992105 7.398160 8.534163 5.874250 7.930772 8.769785 3.412015 2.142019 3.907422 1.094984 2.585217 3.440446 2.190991 5.031356 5.183993 6.321904 6.553952 7.480076 7.605508 7.932731 7.048747 8.250212 6.530188 9.355252 8.829099 6.095824 6.102527 8.948628 7.360061 8.117678 8.892565 8.082042 9.776526 5.000631 0.000000 11.088788 4.638975 6.122725 7.299513 6.284651 6.455751 7.244552 8.726286 4.932959 8.346955 9.208086 3.436367 3.948461 2.169921 3.432397 5.458367 1.095575 2.182360 7.697458 8.503868 8.496337 9.887166 9.890957 10.547338 6.866455 6.786756 7.560473 6.271465 9.093938 9.370601 4.611221 4.741783 9.347062 8.348005 8.381546 8.959036 8.986124 10.311116 2.483056 4.357327 0.000000 9.823579 5.333199 4.794713 8.196055 5.882094 7.637713 8.216975 9.629893 6.218733 9.024126 9.992812 3.922959 3.458670 3.441701 2.174893 4.656267 2.181521 1.094368 7.164740 7.570918 8.288977 8.966476 9.578315 9.906387 8.335073 7.826606 8.816123 7.218296 10.240418 10.101791 6.136160 6.212086 10.084269 8.723121 9.069095 9.914542 9.508437 11.075263 4.337690 2.533104 2.521899 0.000000 6.165296 1.794056 3.228588 3.032131 1.033756 3.274447 3.643935 4.176064 3.022419 4.197793 4.442006 2.540683 2.553723 3.922013 3.953926 2.060517 4.941880 4.960381 2.095851 3.400031 2.545755 4.518818 3.950107 4.783238 4.385196 3.317504 4.652589 3.270765 5.113403 4.440959 3.788456 3.602755 5.009354 3.625193 4.843616 4.782888 3.808882 5.416314 4.434330 4.439402 5.965227 5.991419 0.000000 2.928141 5.365181 2.157301 6.470165 2.758796 6.966119 6.972209 7.218716 6.750753 6.867275 7.143677 5.369138 4.273361 6.683860 4.904067 2.776925 7.080255 6.311504 2.182307 1.090498 3.452283 2.189369 3.929835 3.468554 8.088353 6.776491 8.081458 6.642005 8.308274 7.085790 7.374789 7.273602 7.555075 5.872374 7.367701 7.682206 6.159232 7.811513 7.555667 4.466433 8.167715 6.950769 3.775746 0.000000 5.718374 3.614671 4.854629 2.565075 2.606620 3.579650 3.368706 2.929163 4.223891 3.348591 3.121986 4.717039 4.809215 6.014600 6.182548 3.993599 7.148435 7.225403 2.176965 3.450733 1.097617 3.888472 2.187032 3.456799 4.550034 3.546557 4.390924 3.663617 4.033771 2.756355 5.105358 4.770214 3.735270 2.612746 4.290015 3.917214 2.426846 3.800817 6.310545 6.543372 8.130112 8.249632 2.276582 4.347971 0.000000 4.961621 6.120585 6.385429 4.653873 4.588289 5.817345 5.316927 4.280605 6.689065 4.711694 4.122651 7.159123 7.028685 8.497529 8.311890 5.902864 9.567906 9.490807 3.445924 3.935070 2.170542 3.409537 1.095721 2.172893 6.626652 5.651052 6.211345 5.844931 5.272150 3.608559 7.538082 7.213427 4.611474 3.891833 5.596492 5.132868 3.433606 4.141070 8.827976 8.454444 10.581866 10.456085 4.633623 5.025551 2.518348 0.000000 2.918779 7.597884 6.327707 6.858126 5.359935 7.902090 7.453155 6.719408 8.502915 6.768652 6.438757 8.321913 7.764420 9.732249 8.809955 6.349544 10.560623 10.150803 3.944792 3.462675 3.454005 2.181822 2.195065 1.093146 8.839226 7.649645 8.453120 7.750532 7.755430 6.099274 9.307491 9.054775 6.828634 5.767271 7.474051 7.342082 5.562248 6.478549 10.290162 8.633323 11.640028 10.968611 5.857689 4.365129 4.370249 2.523052 0.000000 0.2273804 0.1556803 0.1000447 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= 281 281 282 282 282 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18915 NPrTT= 94967 LenC2= 16243 LenP2D= 49888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 6.33D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 280 281 281 281 282 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1455.89917800072 -1455.90884514678 -0.009667146061 -1456.19177387204 -0.282928725260 -1454.99046781875 1.201306053292 -1456.26755124475 -1.277083425999 -1456.38169820154 -0.114146956792 -1456.38912873765 -0.007430536103 -1456.39006871979 -0.000939982144 -1456.39036081775 -0.000292097965 -1456.39036943670 -0.000008618948 -1456.39032679671 0.000042639995 -1456.39032633451 0.000000462201 -1456.39032748784 -0.000001153335 -1456.39032802189 -0.000000534051 -1456.39032818379 -0.000000161896 -1456.39032818780 -0.000000004015 -1456.39032818810 -0.000000000291 -1456.39032818813 -0.000000000038 -1456.39032818813 0.000000000005 -1456.39032819 19 1.451908136265e+03 -7.870220934298e+03 2.733990633610e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=953401403. IVT= 282068 IEndB= 282068 NGot= 4160749568 MDV= 3220184206 LenX= 3220184206 LenY= 3220097329 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= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.69831763e+00 -1.76280008e+00 -1.50070327e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024517158 0.017071534 0.033506903 0.020294721 0.002806303 0.001977957 0.022277389 0.021578714 0.033994324 -0.002088179 -0.001557401 -0.000414948 0.007928616 0.010273833 -0.003617529 0.003569002 0.018850914 -0.003212644 0.004726360 0.014320528 0.014251042 0.017593719 0.008350614 -0.003609880 -0.009635404 -0.028856676 -0.019417799 -0.001226850 -0.003666544 0.012839462 0.009375731 -0.008386102 -0.005120929 -0.020116658 -0.004005460 -0.007005087 0.004851516 0.002456525 -0.008904426 -0.021665869 0.002010774 -0.003196211 -0.007416220 0.010476416 0.004024404 0.010627624 -0.019746824 -0.020972077 -0.008425658 -0.000672155 -0.001880768 -0.005937131 0.010552910 0.005944714 -0.038667420 0.011207241 0.012504721 0.024001373 0.011760296 0.024725148 0.005501265 -0.012405457 -0.019840156 -0.019596545 -0.015914876 -0.030284959 -0.000811984 -0.002982546 -0.005293801 0.021125825 -0.003324839 -0.001573836 -0.009271173 -0.012544392 -0.003948766 0.006316229 -0.002531207 -0.001789487 -0.008321252 -0.013609157 -0.000610762 -0.004643744 0.004614019 -0.006932544 -0.006581556 -0.014423541 0.001608902 -0.002678935 0.002496823 0.007022617 -0.005754651 -0.003792570 -0.007532956 -0.002537863 0.005603602 0.006257847 0.004805463 -0.003832342 0.002547004 0.003284548 0.003897196 -0.002644438 -0.004537470 0.000883782 0.005139516 -0.001485556 -0.001281564 -0.006828659 0.000028291 0.006774271 0.000101119 0.005606827 -0.003863032 0.001163945 0.001066002 -0.005915099 -0.002508483 0.007294806 0.000177763 0.002597767 -0.006194297 -0.000500918 -0.001625168 -0.003062075 0.004702867 0.001965797 -0.006152807 -0.005157960 0.001750800 -0.011584141 0.002292116 0.001790942 -0.005302211 -0.001771221 -0.004206175 0.003183048 -0.002716232 -0.004172952 0.005720137 0.000299074 0.001430513 0.038667420 0.011209657 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1456.43539508586 -1456.43540389024 -0.000008804377 -1456.43540383064 0.000000059597 -1456.43540393147 -0.000000100827 -1456.43540393580 -0.000000004327 -1456.43540393833 -0.000000002534 -1456.43540393851 -0.000000000181 -1456.43540393860 -0.000000000094 -1456.43540394 8 1.450099680844e+03 -7.739581039982e+03 2.669554725951e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=953401403. IVT= 282068 IEndB= 282068 NGot= 4160749568 MDV= 3220184206 LenX= 3220184206 LenY= 3220097329 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= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.686630 -18.819107 -18.729541 -14.027875 -14.009988 -10.003406 -9.987742 -9.981442 -9.955727 -9.953080 -9.946362 -9.933637 -9.933585 -9.928581 -9.923840 -9.922644 -9.912839 -9.912111 -9.910662 -9.906813 -9.901092 -9.899957 -9.897194 -9.894807 -9.165680 -6.991377 -6.977785 -6.977385 -0.993772 -0.943273 -0.855349 -0.853653 -0.793523 -0.789617 -0.744999 -0.726610 -0.702885 -0.701085 -0.682044 -0.674800 -0.659862 -0.656154 -0.598845 -0.595302 -0.576471 -0.562693 -0.552127 -0.542212 -0.518879 -0.516790 -0.499908 -0.473632 -0.463328 -0.460106 -0.449784 -0.437665 -0.432049 -0.424374 -0.414935 -0.412934 -0.403619 -0.399740 -0.394649 -0.385014 -0.382347 -0.376084 -0.373194 -0.367415 -0.354390 -0.349456 -0.347207 -0.343025 -0.337877 -0.331891 -0.330266 -0.327849 -0.322604 -0.320085 -0.312771 -0.309108 -0.303927 -0.296338 -0.294038 -0.287300 -0.256999 -0.253275 -0.235566 -0.215016 -0.213154 -0.202255 -0.190924 -0.185127 -0.079602 -0.041417 -0.035914 -0.029174 -0.001524 0.018427 0.022401 0.054682 0.062316 0.071692 0.081367 0.085964 0.099502 0.101389 0.105500 0.108867 0.112080 0.119751 0.122678 0.124165 0.128899 0.132046 0.136265 0.138088 0.144630 0.151555 0.154180 0.158668 0.158965 0.162003 0.165633 0.172554 0.179498 0.181055 0.183512 0.186503 0.195461 0.198287 0.202164 0.208708 0.214195 0.218208 0.232183 0.238815 0.242498 0.244278 0.252191 0.258675 0.266175 0.266878 0.271428 0.279197 0.282436 0.292049 0.296978 0.300376 0.302678 0.305711 0.313361 0.319468 0.321820 0.332086 0.338883 0.340047 0.343150 0.348169 0.356392 0.359205 0.365226 0.365288 0.367448 0.371768 0.374319 0.381274 0.385157 0.391819 0.397081 0.403365 0.404757 0.407176 0.412779 0.420967 0.422585 0.431743 0.432774 0.435994 0.440319 0.446618 0.455189 0.464853 0.474416 0.477234 0.478913 0.499702 0.505324 0.521995 0.525876 0.533450 0.541673 0.548803 0.559761 0.570799 0.582006 0.606251 0.608595 0.611096 0.625578 0.637519 0.642942 0.657198 0.666810 0.678351 0.693883 0.703331 0.714941 0.728814 0.761808 0.769004 0.786122 0.796783 0.805483 0.815774 0.832320 0.853142 0.866451 0.879239 0.888530 0.896591 0.905481 0.927033 0.933692 0.939213 0.955234 0.969709 0.975440 0.982547 0.996999 1.005438 1.009555 1.025245 1.037289 1.049683 1.057757 1.062563 1.067896 1.076806 1.098738 1.109942 1.114011 1.128618 1.138569 1.156348 1.160510 1.174188 1.182410 1.212179 1.224187 1.240372 1.242351 1.258447 1.269115 1.284847 1.321731 1.339817 1.350876 1.364221 1.382761 1.412164 1.469821 1.489470 1.526274 1.571170 1.743181 1.811572 5.890518 5.925227 5.928595 8.833786 22.260349 22.326481 22.472344 22.500882 22.531515 22.546935 22.558371 22.568264 22.576640 22.605451 22.625340 22.634220 22.637443 22.658912 22.661725 22.689304 22.708901 22.771633 22.791599 31.520758 31.539245 41.543811 41.577703 217.736610 137.016887 29.116102 29.117355 22.043502 22.049871 15.956910 15.955838 15.958309 15.956227 15.956781 15.957115 15.958803 15.958968 15.953154 15.955668 15.954250 15.954082 15.955506 15.955771 15.954980 15.953442 15.953344 15.956735 15.956713 21.398056 20.479107 20.497385 20.497513 2.514500 2.437442 1.745268 2.077303 1.835152 1.693511 2.239110 1.581663 1.639313 1.395815 1.674338 1.684170 1.984035 1.587984 1.519025 1.684097 1.367964 1.542064 1.526144 1.624798 1.564660 1.433407 1.426961 1.564710 1.301530 1.273645 1.179862 1.260248 1.228591 1.181600 1.489921 1.202363 1.454935 1.100663 1.285037 1.227630 1.414979 1.181022 1.605109 1.604525 1.198436 1.933634 1.149669 1.439313 1.250885 1.309573 1.453839 1.255897 1.408177 1.310341 1.332800 1.594055 1.362725 1.587674 1.844416 1.627837 1.554566 2.396828 1.365116 1.680162 1.604637 2.396143 1.612946 1.666701 1.653893 1.575271 1.460652 1.564439 2.653441 1.938285 2.070879 1.124180 1.157909 1.201441 1.575201 1.148512 1.623767 1.480143 1.369270 1.527603 1.323841 1.546357 1.425115 1.349347 1.200339 1.367204 1.159928 1.224839 1.332410 1.468823 1.500727 1.558298 1.485914 1.508273 1.240076 1.130230 1.638947 1.417379 1.538964 1.580177 1.351908 1.303824 1.374076 1.420173 1.231860 1.905369 1.340913 1.410220 1.558772 1.350674 1.331631 1.479142 1.501326 1.413854 1.773356 1.296157 1.195713 1.496119 1.589592 1.531807 1.466958 1.588738 1.686089 1.694280 1.731723 1.821831 1.801243 1.671167 1.836954 1.708181 1.638246 1.512354 2.096087 1.920593 1.714860 2.105072 1.805729 1.683915 1.734364 1.590089 1.844381 1.832562 2.105511 1.909003 1.699829 2.068780 2.151381 1.933074 2.176289 2.100428 2.018671 2.278904 2.173680 2.230490 1.716295 2.035058 2.237421 1.991912 1.910853 2.304728 1.788854 2.311009 2.115736 2.272840 1.926163 1.950389 2.390314 2.949250 2.236967 2.708419 2.940929 1.968763 2.452545 2.205020 2.188173 2.792456 2.506875 3.208916 2.723634 2.670025 2.391008 2.504409 2.774299 2.479279 2.702916 2.604893 2.613686 2.707518 2.838567 2.797227 2.646083 2.821406 2.915172 2.886582 2.832074 2.952005 2.986812 2.906867 2.934487 2.941273 2.985423 2.975293 2.879067 2.849004 2.849072 2.823726 2.839343 2.862177 2.717386 2.673555 2.724081 2.734528 2.661212 2.692466 2.739230 2.644812 2.809136 2.942167 2.709378 2.975624 3.202688 2.669375 2.824557 2.949120 2.755663 3.074854 2.907490 2.755235 3.101740 3.117131 2.962888 2.988989 3.950071 2.969323 3.277924 3.687871 5.082150 5.348237 16.519860 16.523049 16.573328 34.863585 57.409878 57.408814 57.401873 57.406684 57.405942 57.406569 57.410981 57.404824 57.406885 57.400883 57.387906 57.380737 57.383024 57.394791 57.394205 57.396187 57.399868 57.382698 57.383924 80.071953 80.071625 105.841866 105.843575 561.932247 1.450099680844D+03 PT13438.200S 2017-06-15T17:27:11.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.011090 -0.287070 -0.252350 -0.030715 -0.468082 -0.374159 -0.327463 -0.312373 -0.388394 -0.742818 -0.762909 0.278578 0.076148 -0.357715 -0.338914 0.135735 -0.241396 -0.241878 0.557163 -0.284854 -0.485574 -0.190059 -0.191625 -0.257341 0.183971 0.235776 0.181529 0.224008 0.173812 0.236612 0.222847 0.238232 0.220578 0.250755 0.216783 0.215874 0.264184 0.221590 0.260510 0.278656 0.235578 0.238746 0.339572 0.336202 0.238286 0.233826 0.251233 0.00000 -10.00341 -9.98774 -9.98144 -9.95573 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0.17255 0.17950 0.18105 0.18351 0.18650 0.19546 0.19829 0.20216 0.20871 0.21419 0.21821 0.23218 0.23881 0.24250 0.24428 0.25219 0.25867 0.26618 0.26688 0.27143 0.27920 0.28244 0.29205 0.29698 0.30038 0.30268 0.30571 0.31336 0.31947 0.32182 0.33209 0.33888 0.34005 0.34315 0.34817 0.35639 0.35921 0.36523 0.36529 0.36745 0.37177 0.37432 0.38127 0.38516 0.39182 0.39708 0.40336 0.40476 0.40718 0.41278 0.42097 0.42259 0.43174 0.43277 0.43599 0.44032 0.44662 0.45519 0.46485 0.47442 0.47723 0.47891 0.49970 0.50532 0.52200 0.52588 0.53345 0.54167 0.54880 0.55976 0.57080 0.58201 0.60625 0.60860 0.61110 0.62558 0.63752 0.64294 0.65720 0.66681 0.67835 0.69388 0.70333 0.71494 0.72881 0.76181 0.76900 0.78612 0.79678 0.80548 0.81577 0.83232 0.85314 0.86645 0.87924 0.88853 0.89659 0.90548 0.92703 0.93369 0.93921 0.95523 0.96971 0.97544 0.98255 0.99700 1.00544 1.00955 1.02524 1.03729 1.04968 1.05776 1.06256 1.06790 1.07681 1.09874 1.10994 1.11401 1.12862 1.13857 1.15635 1.16051 1.17419 1.18241 1.21218 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 0.74383 1.22403 0.97457 1.01035 1.08682 0.92934 1.79544 1.78980 1.80237 0.22794 0.22836 0.22799 0.82959 0.75788 0.91151 0.82585 0.72469 0.98540 1.13227 0.85944 0.93362 0.91780 1.16838 0.96704 1.30958 0.40779 0.17123 0.47998 1.13250 0.85921 0.96979 0.86696 1.27720 1.06726 1.03687 0.42253 0.25835 0.39521 1.15945 0.83085 0.83169 0.77826 0.96942 1.12926 0.89282 0.14446 0.31858 0.05438 1.15913 0.83105 0.82253 0.77174 0.97682 1.01529 1.13218 0.14674 0.17306 0.46421 1.17431 0.81413 0.72801 0.65581 0.85089 0.90292 0.88672 0.06535 0.13901 0.13764 1.17434 0.81424 0.73232 0.61712 0.89114 0.93845 0.79474 0.13422 0.18969 0.02894 1.17435 0.81422 0.73257 0.61275 0.87344 0.84299 0.90690 0.12522 0.12667 0.09278 1.17441 0.81409 0.74362 0.64447 0.89810 0.71716 0.96948 0.14426 0.03200 0.20022 1.17423 0.81433 0.72297 0.70363 0.89482 0.92893 0.88934 0.17827 0.23416 0.18135 1.17423 0.81434 0.72282 0.70503 0.90847 0.93073 0.87410 0.21231 0.24281 0.14499 1.17445 0.81380 0.77173 0.33477 0.90499 0.80460 0.81686 -0.03558 -0.09854 0.19185 1.17431 0.81384 0.74591 0.51810 0.89506 0.90797 0.81439 -0.02669 -0.12225 0.24038 1.17430 0.81412 0.74709 0.52162 0.89745 0.94075 0.80581 0.05003 0.11145 0.28428 1.17441 0.81398 0.75655 0.56802 0.93126 0.94452 0.72719 0.00608 0.16282 0.21632 1.17450 0.81395 0.78562 0.26084 0.89932 0.84127 0.75245 0.08009 0.08828 0.17100 1.17443 0.81409 0.75621 0.54078 0.94281 0.91050 0.74409 0.14271 -0.02736 0.23442 1.17438 0.81415 0.75173 0.53609 0.92028 0.92792 0.76978 0.02043 0.09062 0.24512 1.17440 0.81406 0.76662 0.31795 0.82006 0.95065 0.79751 -0.10039 -0.20365 0.20176 1.17432 0.81402 0.74988 0.54996 0.89413 0.96168 0.78028 -0.06269 0.21586 0.22052 1.17433 0.81397 0.74849 0.57310 0.92921 0.91936 0.78378 0.13531 0.12848 0.25685 1.17452 0.81390 0.74915 0.67364 0.88353 0.81996 0.82308 -0.05391 -0.05392 0.25325 1.17441 0.81413 0.75580 0.51267 0.91696 0.93077 0.75892 -0.04627 0.12395 0.24893 1.17436 0.81412 0.75100 0.53021 0.94344 0.89041 0.78831 0.17073 -0.01497 0.23914 0.50672 0.31662 0.51502 0.24020 0.51125 0.30912 0.51978 0.25057 0.51117 0.30682 0.51838 0.25615 0.51325 0.26375 0.51499 0.25530 0.51300 0.26898 0.50811 0.24617 0.50915 0.26898 0.51361 0.26491 0.50854 0.24712 0.50910 0.26729 0.51725 0.23459 0.50716 0.20768 0.51552 0.25412 0.51504 0.24943 0.47153 0.12053 0.49952 0.16440 0.50908 0.21064 0.51580 0.25679 0.51195 0.23424 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.075741 -0.347130 -0.285897 -0.109174 -0.492752 -0.354784 -0.315199 -0.301892 -0.337802 -0.722034 -0.729804 0.321075 0.038985 -0.346902 -0.301136 0.132680 -0.232693 -0.250512 0.461036 -0.297951 -0.462867 -0.083201 -0.190262 -0.286736 0.176664 0.244780 0.179634 0.229651 0.182006 0.225479 0.222999 0.229711 0.218021 0.245718 0.221869 0.221474 0.244344 0.223606 0.248156 0.285162 0.230359 0.235537 0.407940 0.336071 0.280284 0.227410 0.253816 0.00000 -2.19284914e+00 -3.22820078e+00 -1.60768835e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5737 -8.2053 -0.4086 9.9277 -140.3055 -149.4557 -152.4258 -11.7681 1.8464 0.6242 7.0902 -2.0600 -5.0302 -11.7681 1.8464 0.6242 -196.0627 -138.5675 0.1437 -80.9080 -68.5099 -10.4000 -31.6634 -39.5014 -3.7990 -8.1039 -7300.8245 -5623.1709 -828.6090 -614.8517 -235.4704 -462.2372 39.7319 -329.2321 29.8849 -2192.2140 -1508.6488 -1092.7733 0.1866 -107.6032 -53.1632 0 -1456.4354039 8.098E-9 1.343E-5 5.271369,-1.5315658,-3.7398033,-8.7493069,1.3727508,0.4640518 C01 [X(C19H23Cl1N2O2)] -2.1928491 -3.2282008 -0.1607688 @ 0.000007216 0.000015775 -0.000000373 -0.000027181 0.000010033 0.000002248 0.000015661 -0.000028760 0.000010211 -0.000019070 -0.000006475 0.000015945 0.000013958 -0.000010038 -0.000016945 0.000027013 0.000022398 0.000016195 0.000028902 0.000014583 -0.000042708 0.000002879 -0.000009447 0.000023853 0.000007966 0.000013799 0.000002439 0.000004673 0.000006895 -0.000005593 0.000007742 0.000004709 0.000003188 0.000052811 -0.000025702 -0.000007305 -0.000015776 0.000013829 -0.000002564 -0.000019574 0.000008845 0.000001113 0.000003332 -0.000012848 0.000004868 -0.000012753 0.000032606 -0.000006145 -0.000011079 -0.000019374 0.000001035 -0.000002107 -0.000001145 -0.000005089 -0.000020087 -0.000049169 0.000004130 0.000017886 0.000021687 0.000003080 -0.000019853 0.000036489 -0.000005432 -0.000038872 0.000004485 -0.000001803 0.000018111 0.000000093 0.000000460 0.000002291 -0.000004023 0.000000733 -0.000004252 -0.000018974 -0.000000564 -0.000010036 -0.000011744 0.000000875 0.000000412 -0.000001315 0.000005232 0.000002961 -0.000004943 0.000010591 0.000004399 0.000008897 -0.000011241 -0.000003102 -0.000005769 -0.000001466 0.000002852 0.000006007 -0.000000627 -0.000005448 -0.000010890 -0.000010319 0.000006323 -0.000001743 0.000001768 0.000000855 0.000000346 0.000000259 0.000000678 0.000000666 0.000001055 0.000007512 -0.000000167 -0.000001231 -0.000000943 0.000000966 -0.000002094 0.000008012 0.000001145 -0.000004497 -0.000004223 0.000000570 -0.000002411 -0.000012395 -0.000003534 -0.000001769 -0.000001332 -0.000003777 -0.000000951 -0.000002708 -0.000002228 -0.000000135 -0.000015725 -0.000013711 0.000014665 -0.000004172 0.000005996 -0.000001786 0.000007606 0.000007817 0.000005817 0.000000300 0.000005147 0.000000483 -0.000001663 0.000001993 0.000002807 323.66849999999977 AuxInfo=1/0/N:10,11,7,8,18,17,23,24,21,15,14,6,9,20,22,19,13,12,16,1,5,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:47ClOO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s2s6;s7;s8;s2;s12;s12;s13;s3s5s13;s14;s15s17;s5;s19;s19;s1s20;s21;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s17;s18;s5;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000087320 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H23ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 323.66849999999977 0 1 AuxInfo=1/0/N:10,11,7,8,18,17,23,24,21,15,14,6,9,20,22,19,13,12,16,1,5,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:47ClOO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s2s6;s7;s8;s2;s12;s12;s13;s3s5s13;s14;s15s17;s5;s19;s19;s1s20;s21;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s17;s18;s5;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12726.inp" -scrdir="/scratch/" chk=000087320-Freq.chk nprocshared=8 mem=31GB #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 000087320 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000172 0.000057 0.054657 0.017901 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.527212e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2163.4912006609 294 680 294 92 92 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.66849999999977 AuxInfo=1/0/N:10,11,7,8,18,17,23,24,21,15,14,6,9,20,22,19,13,12,16,1,5,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:47ClOO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s2s6;s7;s8;s2;s12;s12;s13;s3s5s13;s14;s15s17;s5;s19;s19;s1s20;s21;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s17;s18;s5;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.917747 0.000000 5.057452 4.248914 0.000000 8.237948 2.944152 6.246733 0.000000 5.283172 2.657945 2.345784 3.970326 0.000000 9.020840 2.438964 6.384884 1.485178 4.296151 0.000000 8.772302 3.436970 6.627191 1.493971 4.515185 2.474468 0.000000 8.555098 4.322463 7.343259 1.495360 5.001700 2.452475 2.477783 0.000000 9.164860 1.471121 5.719510 2.556542 4.002239 1.530979 2.989994 3.860663 0.000000 8.279171 4.536961 6.881749 2.545010 4.833481 3.863813 1.540192 3.014390 4.413324 0.000000 8.306217 4.730318 7.433379 2.550455 5.158355 2.982583 3.872703 1.541250 4.421468 4.417653 0.000000 8.167387 1.411189 3.756340 4.309940 3.002096 3.768836 4.570305 5.720994 2.487730 5.572683 6.118002 0.000000 7.172770 2.422885 2.419420 5.124005 2.474826 4.851191 5.402174 6.471517 3.777228 6.116640 6.763579 1.429587 0.000000 9.529792 2.473612 4.891309 5.176919 4.413031 4.387957 5.268866 6.600470 2.885983 6.413057 7.070614 1.415504 2.474189 0.000000 7.821018 3.709959 2.770772 6.493571 3.730130 6.143572 6.660912 7.869442 4.923816 7.351501 8.166592 2.436277 1.418348 2.812985 0.000000 5.659972 2.982335 1.274025 5.062504 1.390824 5.134068 5.466497 6.233885 4.451692 5.881721 6.402984 2.635096 1.515828 3.909933 2.481743 0.000000 9.998985 3.753039 5.056362 6.536907 5.208372 5.795016 6.555694 7.975029 4.297253 7.595172 8.420550 2.447543 2.852926 1.411320 2.434866 4.363185 0.000000 9.228954 4.239015 4.177736 7.107719 4.938828 6.551379 7.169497 8.538210 5.148147 8.017326 8.908355 2.828611 2.472324 2.447888 1.408170 3.807927 1.412388 0.000000 4.104596 3.884126 2.957656 4.353999 1.417181 5.001924 4.962579 5.039702 5.069794 4.921567 5.056918 4.407222 3.841745 5.820011 4.992492 2.520781 6.618033 6.274838 0.000000 2.781906 5.140168 2.866686 5.764601 2.501807 6.410637 6.321527 6.365819 6.415290 6.123995 6.275215 5.426867 4.557029 6.813088 5.438164 3.055000 7.408728 6.819095 1.423252 0.000000 4.620935 4.197038 4.359890 3.645562 2.418687 4.575588 4.349655 3.984672 5.055011 4.145445 3.997558 5.084516 4.862282 6.462770 6.144076 3.752408 7.458552 7.327416 1.424632 2.464620 0.000000 1.829928 6.303662 4.227709 6.414494 3.751060 7.234234 6.990536 6.736836 7.466369 6.565248 6.548920 6.739825 5.944309 8.141974 6.840613 4.452166 8.793032 8.222359 2.423547 1.404906 2.791008 0.000000 4.099219 5.592966 5.347876 4.666393 3.718175 5.723188 5.331415 4.625789 6.374912 4.833344 4.485188 6.486677 6.190522 7.869133 7.414815 4.963108 8.845071 8.650903 2.454026 2.839351 1.407493 2.413527 0.000000 2.788980 6.538422 5.320319 6.003082 4.266809 6.989667 6.614955 6.036315 7.496179 6.050705 5.815743 7.232644 6.675922 8.643862 7.741997 5.273754 9.468139 9.072808 2.851742 2.478403 2.457520 1.407511 1.415851 0.000000 10.099544 3.384104 7.470324 2.169240 5.411969 1.124393 2.829670 2.722592 2.131554 4.274053 3.329255 4.595596 5.801874 4.950850 7.022903 6.209408 6.352872 7.271258 6.104797 7.517848 5.591405 8.299474 6.657075 7.972813 0.000000 8.749916 2.702053 6.307576 2.106925 4.253162 1.103232 3.410375 2.668030 2.144848 4.643712 2.571094 4.005848 4.956761 4.723025 6.260123 5.114250 6.085010 6.749045 4.866672 6.215477 4.449585 6.998144 5.539815 6.756833 1.791862 0.000000 9.877702 4.144134 7.652185 2.164854 5.570725 2.758099 1.121800 2.794688 3.327041 2.186811 4.248552 5.238565 6.234432 5.703384 7.436176 6.460763 7.004127 7.783170 6.065599 7.435262 5.411587 8.088534 6.334950 7.655175 2.647576 3.775714 0.000000 8.711480 2.838648 6.008585 2.107756 4.116733 2.666099 1.104403 3.411964 2.562259 2.148212 4.652352 3.746456 4.592714 4.368419 5.759770 4.841742 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7.192569 5.661450 6.769711 4.962972 5.520405 2.550444 2.410290 4.298963 3.635045 6.002956 4.475261 1.777966 1.787260 0.000000 9.032932 4.731495 7.757253 2.949888 5.565668 2.815411 4.326514 2.217615 4.233689 5.155499 1.103949 6.082771 6.859339 6.890962 8.217145 6.682646 8.245952 8.838063 5.666931 6.903732 4.787938 7.297132 5.400815 6.680448 2.967682 2.174116 4.552249 5.006855 2.518135 3.096922 4.506545 5.023833 5.059610 5.265064 6.191827 0.000000 7.286031 4.425288 6.583340 2.760591 4.378247 3.240492 4.146291 2.192971 4.464820 4.585604 1.104572 5.740769 6.182394 6.838203 7.578726 5.644177 8.116939 8.444512 4.145227 5.290226 3.133277 5.553388 3.631365 4.890830 3.886567 2.678756 4.762129 4.766102 3.111159 2.568970 5.005599 5.266966 4.568296 4.332037 5.678141 1.791263 0.000000 8.633758 5.820580 8.316913 3.478651 6.055219 4.027240 4.639715 2.174521 5.498909 4.947566 1.105123 7.207519 7.806221 8.172741 9.214318 7.348847 9.522973 9.992782 5.761219 6.872141 4.561355 6.938954 4.734022 6.024180 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7.697458 8.503868 8.496337 9.887166 9.890957 10.547338 6.866455 6.786756 7.560473 6.271465 9.093938 9.370601 4.611221 4.741782 9.347061 8.348005 8.381545 8.959036 8.986124 10.311116 2.483056 4.357328 0.000000 9.823578 5.333199 4.794713 8.196055 5.882094 7.637713 8.216975 9.629893 6.218733 9.024126 9.992812 3.922959 3.458670 3.441700 2.174893 4.656267 2.181520 1.094368 7.164740 7.570917 8.288977 8.966476 9.578315 9.906387 8.335073 7.826606 8.816123 7.218296 10.240418 10.101792 6.136160 6.212086 10.084268 8.723121 9.069095 9.914543 9.508437 11.075263 4.337691 2.533105 2.521899 0.000000 6.165296 1.794056 3.228588 3.032131 1.033755 3.274447 3.643936 4.176064 3.022419 4.197793 4.442006 2.540683 2.553722 3.922013 3.953926 2.060517 4.941880 4.960380 2.095852 3.400031 2.545755 4.518819 3.950107 4.783238 4.385196 3.317504 4.652588 3.270766 5.113403 4.440960 3.788456 3.602755 5.009354 3.625194 4.843616 4.782888 3.808883 5.416315 4.434329 4.439402 5.965227 5.991418 0.000000 2.928141 5.365180 2.157300 6.470164 2.758796 6.966119 6.972208 7.218716 6.750752 6.867275 7.143677 5.369138 4.273360 6.683860 4.904067 2.776924 7.080255 6.311504 2.182306 1.090498 3.452282 2.189370 3.929835 3.468554 8.088353 6.776490 8.081457 6.642005 8.308274 7.085790 7.374788 7.273601 7.555074 5.872373 7.367700 7.682206 6.159232 7.811512 7.555666 4.466432 8.167715 6.950769 3.775746 0.000000 5.718373 3.614671 4.854629 2.565076 2.606620 3.579651 3.368707 2.929163 4.223892 3.348592 3.121986 4.717039 4.809215 6.014600 6.182548 3.993599 7.148436 7.225403 2.176964 3.450733 1.097617 3.888471 2.187032 3.456799 4.550035 3.546557 4.390925 3.663618 4.033771 2.756355 5.105358 4.770215 3.735270 2.612746 4.290015 3.917215 2.426847 3.800817 6.310545 6.543372 8.130112 8.249632 2.276583 4.347970 0.000000 4.961621 6.120585 6.385429 4.653873 4.588289 5.817346 5.316926 4.280605 6.689066 4.711694 4.122652 7.159123 7.028684 8.497529 8.311890 5.902865 9.567906 9.490807 3.445924 3.935070 2.170543 3.409536 1.095721 2.172893 6.626652 5.651052 6.211345 5.844931 5.272151 3.608559 7.538082 7.213427 4.611474 3.891833 5.596492 5.132868 3.433606 4.141069 8.827976 8.454444 10.581865 10.456084 4.633624 5.025551 2.518348 0.000000 2.918779 7.597884 6.327707 6.858127 5.359936 7.902090 7.453155 6.719408 8.502916 6.768653 6.438758 8.321913 7.764420 9.732249 8.809955 6.349545 10.560624 10.150803 3.944792 3.462676 3.454005 2.181822 2.195065 1.093147 8.839226 7.649645 8.453120 7.750532 7.755430 6.099274 9.307491 9.054775 6.828633 5.767270 7.474051 7.342082 5.562247 6.478549 10.290163 8.633324 11.640028 10.968612 5.857690 4.365129 4.370249 2.523052 0.000000 C19H23ClN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.66849999999977 AuxInfo=1/0/N:10,11,7,8,18,17,23,24,21,15,14,6,9,20,22,19,13,12,16,1,5,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1/rA:47ClOO1NNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s2s6;s7;s8;s2;s12;s12;s13;s3s5s13;s14;s15s17;s5;s19;s19;s1s20;s21;s22s23;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s15;s17;s18;s5;s20;s21;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2273804 0.1556803 0.1000447 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= 18915 NPrTT= 94967 LenC2= 16243 LenP2D= 49888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 6.33D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 280 281 281 281 282 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1455.98627564250 -1455.93485693864 0.051418703854 -1456.23827397937 -0.303417040725 -1456.15645166755 0.081822311813 -1456.39827512402 -0.241823456467 -1456.43212830343 -0.033853179411 -1456.43477349369 -0.002645190257 -1456.43525422590 -0.000480732208 -1456.43528118776 -0.000026961863 -1456.43528617514 -0.000004987379 -1456.43536620613 -0.000080030995 -1456.43536657501 -0.000000368872 -1456.43536644659 0.000000128418 -1456.43536679822 -0.000000351628 -1456.43536682720 -0.000000028988 -1456.43536682880 -0.000000001601 -1456.43536682896 -0.000000000159 -1456.43536682898 -0.000000000015 -1456.43536683 18 1.450099885885e+03 -7.739581358188e+03 2.669554904813e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=953401891. IVT= 282556 IEndB= 282556 NGot= 4160749568 MDV= 3220183718 LenX= 3220183718 LenY= 3220096841 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= 43365 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 4160748800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=953133182. 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= 43365 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.86D-14 1.00D-09 XBig12= 6.45D+02 1.13D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.86D-14 1.00D-09 XBig12= 1.90D+02 2.21D+00. 141 vectors produced by pass 2 Test12= 1.86D-14 1.00D-09 XBig12= 7.38D-01 1.44D-01. 141 vectors produced by pass 3 Test12= 1.86D-14 1.00D-09 XBig12= 3.63D-04 1.88D-03. 89 vectors produced by pass 4 Test12= 1.86D-14 1.00D-09 XBig12= 9.59D-08 2.30D-05. 9 vectors produced by pass 5 Test12= 1.86D-14 1.00D-09 XBig12= 1.20D-11 2.50D-07. 2 vectors produced by pass 6 Test12= 1.86D-14 1.00D-09 XBig12= 3.28D-15 4.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 664 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.396 -25.422 287.455 -0.997 -8.448 134.536 574.770 -24.356 546.981 -3.046 -21.062 204.990 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4405.700S 2017-06-16T13:29:48.000+02:00 -100.68663 -18.81911 -18.72954 -14.02788 -14.00997 -10.00341 -9.98774 -9.98144 -9.95572 -9.95308 -9.94635 -9.93363 -9.93358 -9.92857 -9.92384 -9.92265 -9.91284 -9.91211 -9.91066 -9.90681 -9.90109 -9.89996 -9.89719 -9.89480 -9.16568 -6.99138 -6.97778 -6.97738 -0.99377 -0.94327 -0.85534 -0.85365 -0.79352 -0.78962 -0.74500 -0.72661 -0.70288 -0.70108 -0.68204 -0.67480 -0.65986 -0.65615 -0.59884 -0.59530 -0.57647 -0.56269 -0.55212 -0.54221 -0.51888 -0.51679 -0.49991 -0.47363 -0.46333 -0.46010 -0.44978 -0.43766 -0.43205 -0.42437 -0.41493 -0.41293 -0.40362 -0.39974 -0.39465 -0.38501 -0.38235 -0.37608 -0.37319 -0.36741 -0.35439 -0.34946 -0.34720 -0.34302 -0.33788 -0.33189 -0.33026 -0.32785 -0.32260 -0.32008 -0.31277 -0.30911 -0.30393 -0.29634 -0.29404 -0.28730 -0.25700 -0.25328 -0.23556 -0.21502 -0.21316 -0.20225 -0.19093 -0.18511 -0.07960 -0.04141 -0.03592 -0.02917 -0.00152 0.01842 0.02239 0.05468 0.06232 0.07170 0.08137 0.08596 0.09950 0.10139 0.10550 0.10887 0.11208 0.11976 0.12268 0.12417 0.12890 0.13204 0.13627 0.13809 0.14463 0.15156 0.15419 0.15867 0.15897 0.16201 0.16563 0.17255 0.17949 0.18104 0.18352 0.18650 0.19546 0.19829 0.20217 0.20870 0.21418 0.21820 0.23218 0.23881 0.24249 0.24427 0.25218 0.25866 0.26616 0.26689 0.27143 0.27918 0.28238 0.29204 0.29698 0.30039 0.30267 0.30571 0.31336 0.31945 0.32182 0.33208 0.33890 0.34004 0.34314 0.34816 0.35639 0.35921 0.36524 0.36530 0.36745 0.37177 0.37433 0.38128 0.38516 0.39182 0.39708 0.40338 0.40474 0.40720 0.41280 0.42100 0.42260 0.43174 0.43278 0.43600 0.44032 0.44663 0.45519 0.46481 0.47439 0.47724 0.47890 0.49970 0.50531 0.52199 0.52584 0.53345 0.54168 0.54880 0.55976 0.57076 0.58202 0.60624 0.60857 0.61107 0.62558 0.63749 0.64292 0.65720 0.66681 0.67835 0.69386 0.70333 0.71494 0.72883 0.76181 0.76902 0.78612 0.79679 0.80545 0.81576 0.83233 0.85314 0.86646 0.87924 0.88855 0.89659 0.90548 0.92703 0.93369 0.93922 0.95523 0.96972 0.97540 0.98255 0.99699 1.00544 1.00954 1.02524 1.03730 1.04969 1.05776 1.06255 1.06788 1.07680 1.09874 1.10995 1.11401 1.12860 1.13855 1.15635 1.16050 1.17417 1.18240 1.21217 1.22417 1.24037 1.24234 1.25844 1.26911 1.28486 1.32171 1.33983 1.35087 1.36423 1.38276 1.41215 1.46981 1.48946 1.52629 1.57118 1.74317 1.81153 5.89050 5.92521 5.92859 8.83378 22.26035 22.32648 22.47235 22.50088 22.53152 22.54694 22.55838 22.56826 22.57664 22.60545 22.62535 22.63423 22.63745 22.65891 22.66173 22.68931 22.70890 22.77163 22.79160 31.52078 31.53924 41.54380 41.57771 217.73661 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.075723 -0.347112 -0.285871 -0.109146 -0.492870 -0.354618 -0.315286 -0.301686 -0.337855 -0.722064 -0.729949 0.321055 0.039077 -0.346807 -0.301243 0.132564 -0.232745 -0.250419 0.461041 -0.297775 -0.462981 -0.083228 -0.190261 -0.286734 0.176616 0.244765 0.179633 0.229672 0.181950 0.225435 0.223014 0.229708 0.218027 0.245732 0.221882 0.221487 0.244364 0.223614 0.248164 0.285196 0.230381 0.235497 0.407926 0.336034 0.280302 0.227421 0.253817 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl O O N N C C C C C C C C C C C C C C C C C C C -0.075723 -0.347112 -0.285871 -0.109146 -0.084944 0.066762 0.094019 0.105700 0.114867 -0.036424 -0.040484 0.321055 0.039077 -0.098643 -0.016047 0.132564 -0.002364 -0.014922 0.461041 0.038259 -0.182679 -0.083228 0.037160 -0.032917 0.00000 2.99728143e+00 2.50410932e+00 -2.56145845e-02 3.34396238e+02 -2.54222447e+01 2.87454853e+02 -9.96775253e-01 -8.44768042e+00 1.34536049e+02 -3.0389 -0.0011 0.0015 0.0015 2.6984 5.3636 21.3635 26.1733 41.3334 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.3049 26.1326 41.3320 43.6941 61.9060 66.5394 78.3154 92.6147 103.4797 106.4643 123.4309 136.5892 178.5977 193.5536 203.9069 231.1729 242.2130 255.3200 267.9289 272.5306 284.9554 295.0935 304.4495 330.2103 364.3127 383.2354 398.4680 411.3532 438.6628 445.8189 480.0802 491.5482 524.2705 533.6499 574.1351 575.9029 620.6952 663.5545 674.4737 678.6566 698.0754 710.5377 754.5962 770.0335 771.8112 785.0302 798.8930 812.4538 846.5278 858.3895 865.7286 884.2459 899.7334 911.0028 922.8917 928.9697 929.5782 964.0492 978.4835 988.3382 1002.7307 1008.1259 1041.2184 1044.0850 1060.9940 1070.8055 1073.1874 1085.4177 1087.1511 1097.9040 1115.4601 1126.1978 1136.6155 1166.3625 1172.8897 1183.4901 1193.4605 1202.8680 1225.3207 1239.7316 1262.3887 1269.9918 1279.5221 1286.7549 1294.6003 1296.9090 1362.4685 1370.9029 1379.1392 1381.5471 1386.0679 1390.1000 1398.9362 1399.4389 1423.2668 1434.0855 1453.2258 1466.2225 1469.9254 1471.5099 1474.3793 1479.4852 1483.6715 1491.4027 1491.9794 1496.8996 1526.7494 1568.8759 1588.3797 1598.6775 1611.8091 1623.0438 2819.4697 2837.8767 2848.5378 2975.8332 2989.1087 2990.3865 3027.4315 3035.9027 3046.3554 3061.2171 3082.7023 3084.7296 3090.7105 3092.6554 3107.8793 3135.9333 3140.6799 3151.5084 3165.0553 3174.9517 3176.7474 3199.9150 3329.1651 4.3218 4.5137 6.1766 3.9957 5.2648 3.8579 4.1699 2.4999 3.4731 3.0007 4.0068 5.2077 4.5319 4.9879 2.2929 1.9566 4.9197 2.3806 1.7094 1.9866 4.7445 2.6972 2.9790 2.1749 7.9019 6.6882 7.7448 2.8366 3.4846 3.2990 2.8122 5.7125 3.7344 4.1829 6.1959 5.3801 4.8925 5.6213 4.5569 6.3625 2.5530 2.8304 2.6893 2.2405 2.2460 1.3842 1.1530 1.1770 6.2081 1.1994 1.4263 5.0161 3.1102 1.3441 1.8693 1.8926 1.4015 1.3534 5.7191 1.3076 1.3363 3.3936 2.4426 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