Gaussian 09 GINC-KIMIK2019 CBGUSER 000033204 EM64L-G09RevD.01 2-May-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 236.18399999999986 0 1 AuxInfo=1/0/N:8,9,10,11,15,16,17,18,13,6,12,7,4,5,14,19,3,2,1/E:(1,2,3,4)(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,15.3,16.3/rA:47ONNCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s1s6;s4;s4;s5;s5;s1;s12;s13;s14;s14;s15;s16;s3s17s18;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s16;s17;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27320.inp" -scrdir="/scratch/" chk=000033204.chk nprocshared=4 mem=7GB #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 000033204 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 16 14 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 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 7 12 4 5 6 19 46 47 8 9 20 10 11 21 7 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 13 38 39 14 40 41 15 16 17 42 18 43 19 44 19 45 1.4216 1.4211 1.4625 1.4623 1.4625 1.4105 1.0112 1.0113 1.526 1.5253 1.0947 1.5261 1.5254 1.0935 1.5204 1.0968 1.0911 1.0968 1.0924 1.1038 1.0886 1.0909 1.0951 1.0971 1.096 1.1047 1.0919 1.0895 1.096 1.0971 1.0947 1.5248 1.0968 1.0963 1.5094 1.0969 1.0977 1.3859 1.3859 1.3949 1.0862 1.3949 1.0862 1.3949 1.0871 1.3948 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 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 A83 A84 A85 7 4 4 5 19 19 46 2 2 2 8 8 9 2 2 2 10 10 11 2 2 2 7 7 22 1 1 1 6 6 24 4 4 4 26 26 27 4 4 4 29 29 30 5 5 5 32 32 33 5 5 5 35 35 36 1 1 1 13 13 38 12 12 12 14 14 40 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 3 3 17 1 2 2 2 3 3 3 4 4 4 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 12 5 6 6 46 47 47 8 9 20 9 20 20 10 11 21 11 21 21 7 22 23 22 23 23 6 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 13 38 39 38 39 39 14 40 41 40 41 41 15 16 16 17 42 42 18 43 43 19 44 44 19 45 45 17 18 18 111.5219 110.4617 110.4457 110.4652 120.0356 120.034 119.9302 110.286 109.4474 111.8048 111.0562 109.6771 104.4459 110.2831 109.4468 111.1221 111.051 110.3952 104.41 110.6689 110.2249 118.324 104.5403 107.9572 104.0963 108.7386 109.7028 106.0015 110.6235 112.4718 109.1786 105.6194 120.2808 113.6063 100.1182 99.1458 114.0728 113.3695 109.7244 111.6131 106.2364 108.8153 106.7372 103.6431 115.8593 119.5053 99.2227 99.623 114.2012 111.6363 109.3743 113.9388 106.7672 108.8109 105.9208 109.7593 109.6953 109.4115 110.2064 109.1653 108.5801 112.3441 109.7923 109.6573 109.7754 108.8398 106.2424 119.3434 119.3605 121.2961 119.3491 121.1608 119.49 119.3523 121.261 119.3867 120.0045 119.302 120.6935 119.9979 119.2997 120.7025 120.0068 119.9931 120.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 7 7 7 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 46 46 47 47 2 2 2 9 9 9 20 20 20 2 2 2 8 8 8 20 20 20 2 2 2 11 11 11 21 21 21 2 2 2 10 10 10 21 21 21 2 2 2 22 22 22 23 23 23 1 1 1 38 38 38 39 39 39 12 12 40 40 41 41 13 13 16 16 13 13 15 15 14 14 42 42 14 14 43 43 15 15 44 44 16 16 45 45 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 7 12 12 12 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 19 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 6 24 25 13 38 39 8 9 20 8 9 20 10 11 21 10 11 21 7 22 23 7 22 23 17 18 17 18 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 1 24 25 1 24 25 1 24 25 14 40 41 14 40 41 14 40 41 15 16 15 16 15 16 17 42 17 42 18 43 18 43 19 44 19 44 19 45 19 45 3 18 3 18 3 17 3 17 179.9953 58.8941 -58.8617 179.9971 58.7719 -60.2382 -62.4957 175.043 59.8161 60.0095 -62.4518 -177.6787 62.4926 -59.9599 -174.7515 -60.0011 177.5464 62.7548 177.5029 62.3555 -57.2108 -59.9939 -175.1414 65.2923 -0.1148 179.9329 -179.9314 0.1162 -154.2823 -42.2902 98.1224 -32.7714 79.2206 -140.3667 82.162 -165.846 -25.4333 75.6452 -165.7675 -47.6607 -46.3553 72.2321 -169.6611 -164.5043 -45.917 72.1898 152.1039 -100.3829 42.531 -86.3914 21.1217 164.0357 28.9232 136.4364 -80.6497 -48.2227 -166.1575 75.5316 -170.2156 71.8496 -46.4613 70.8089 -47.1259 -165.4369 179.2587 -60.2068 62.1724 -62.0847 58.4498 -179.171 48.3143 168.8488 -68.772 -61.7277 175.8142 59.4415 59.1896 -63.2685 -179.6412 178.3573 55.8992 -60.4735 -90.0129 90.0022 32.4547 -147.5302 148.3503 -31.6346 -179.989 0.1382 -0.0044 -179.8772 179.9929 0.0077 0.0083 -179.9769 0.006 -179.9664 179.8809 -0.0914 -0.0138 179.9833 179.9717 -0.0311 -179.9639 -0.0116 0.008 179.9604 179.9679 0.0155 -0.0292 -179.9816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 282 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= 14535 NPrTT= 72114 LenC2= 12584 LenP2D= 39191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.09D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00237 0.00293 0.00311 0.00367 0.00434 0.00461 0.00512 0.00700 0.00852 0.01152 0.01219 0.01334 0.01552 0.01554 0.01622 0.01978 0.02153 0.02157 0.02160 0.02181 0.02220 0.02246 0.02258 0.04065 0.04210 0.04346 0.04396 0.04778 0.05083 0.05255 0.05447 0.05530 0.05565 0.05581 0.05606 0.05631 0.05649 0.05662 0.05663 0.05696 0.05849 0.05921 0.05937 0.06103 0.06260 0.09199 0.09601 0.11180 0.11385 0.12609 0.13035 0.13576 0.13669 0.14923 0.15673 0.15879 0.15898 0.15926 0.15967 0.15998 0.15999 0.16000 0.16001 0.16003 0.16019 0.16024 0.16041 0.16050 0.16125 0.16212 0.16332 0.17858 0.18499 0.19313 0.19797 0.20927 0.21916 0.22021 0.22336 0.22878 0.23325 0.23995 0.24356 0.24989 0.25317 0.26989 0.27675 0.29547 0.29918 0.30416 0.30511 0.30685 0.30880 0.32679 0.33143 0.33285 0.33964 0.33967 0.34022 0.34034 0.34048 0.34082 0.34099 0.34127 0.34151 0.34154 0.34269 0.34313 0.34399 0.34532 0.34595 0.34687 0.34777 0.34868 0.35054 0.35130 0.35157 0.35243 0.35596 0.36197 0.36447 0.38250 0.41025 0.42232 0.42331 0.43214 0.43415 0.43972 0.45751 0.45766 0.46471 0.46681 0.47851 0.48601 RFO step: Lambda=-1.30895889D-08. 1 2 0.00091572 0.00000033 0.00000016 0.00000007 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 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 A83 A84 A85 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 2.77372 2.77840 2.80736 2.81083 2.78649 2.64505 1.91843 1.91841 2.94609 2.92812 2.09278 2.94333 2.92433 2.09616 2.90948 2.08768 2.10282 2.10158 2.10319 2.09117 2.09067 2.08470 2.09141 2.09088 2.08589 2.09113 2.08957 2.08952 2.08606 2.09007 2.09025 2.91053 2.10226 2.10496 2.87768 2.09259 2.09425 2.67957 2.68523 2.66600 2.07493 2.66108 2.06912 2.68977 2.07408 2.69374 2.07468 1.96379 2.07913 2.05633 2.01278 2.10914 2.10777 2.06622 2.01350 1.92918 1.84938 1.92168 1.87143 1.87110 2.00390 1.95345 1.83279 1.93297 1.86689 1.86332 1.94233 1.92839 1.96055 1.88667 1.88819 1.85402 1.87646 1.93247 1.92161 1.91847 1.92980 1.88545 1.92298 1.94395 1.94711 1.87286 1.88832 1.88607 1.93550 1.93737 1.92413 1.87808 1.88614 1.90113 1.92967 1.93928 1.93758 1.87849 1.88545 1.89135 1.92359 1.92766 1.95044 1.89992 1.88795 1.87266 1.89336 1.91934 1.90383 1.93166 1.92360 1.89197 2.00243 1.88153 1.86661 1.90863 1.93556 1.86324 2.11189 2.12110 2.05019 2.12667 2.08255 2.07396 2.11940 2.07130 2.09241 2.09957 2.09424 2.08936 2.10677 2.09181 2.08461 2.11091 2.10850 2.06377 3.10490 1.00893 -1.07487 3.05560 0.94081 -1.13190 -1.61916 2.46985 0.44826 0.96315 -1.23103 3.03057 1.07416 -1.14878 3.11937 -1.52158 2.53866 0.52363 2.13746 0.04134 -2.02556 -1.54254 2.64453 0.57763 -0.00607 3.13327 -3.13685 0.00249 3.06131 -1.14558 0.96359 -1.02385 1.05244 -3.12157 1.00620 3.08249 -1.09152 1.11385 -3.08257 -0.97437 -1.13109 0.95567 3.06388 3.12184 -1.07458 1.03362 2.98499 -1.21350 0.89267 -1.06489 1.01981 3.12598 0.95927 3.04396 -1.13305 -0.91750 -3.01752 1.18235 3.10520 1.00518 -1.07814 1.07883 -1.02119 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0.00028 0.00027 0.00024 0.00025 0.00025 0.00018 0.00018 0.00019 0.00021 0.00021 0.00021 0.00024 0.00024 0.00024 -0.00039 -0.00037 -0.00043 -0.00038 -0.00037 -0.00042 -0.00035 -0.00033 -0.00038 -0.00021 -0.00014 -0.00015 -0.00021 -0.00014 -0.00014 -0.00022 -0.00015 -0.00016 -0.00023 -0.00023 -0.00029 -0.00029 -0.00030 -0.00030 0.00003 0.00000 0.00003 0.00000 -0.00004 0.00004 -0.00004 0.00004 -0.00002 -0.00001 0.00001 0.00002 0.00004 0.00001 -0.00004 -0.00007 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00003 0.00002 0.00000 -0.00004 0.00001 -0.00005 -0.00005 0.00006 -0.00001 0.00000 0.00000 0.00006 -0.00001 0.00000 0.00003 -0.00002 -0.00003 -0.00005 -0.00002 -0.00001 0.00001 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00004 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00012 -0.00004 0.00008 0.00004 0.00000 0.00000 0.00000 0.00006 0.00005 -0.00003 -0.00005 -0.00001 -0.00002 -0.00003 0.00001 0.00005 0.00000 -0.00006 0.00003 -0.00015 -0.00015 0.00011 0.00009 0.00004 0.00007 0.00013 -0.00003 -0.00001 -0.00006 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00000 -0.00004 -0.00001 0.00004 0.00000 -0.00002 0.00003 0.00000 0.00002 -0.00001 0.00004 -0.00001 -0.00005 -0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00007 -0.00003 -0.00002 -0.00003 0.00001 0.00000 -0.00002 -0.00004 0.00006 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00006 0.00007 0.00013 0.00066 0.00067 0.00070 -0.00018 -0.00020 -0.00018 -0.00001 -0.00003 -0.00002 -0.00023 -0.00021 -0.00029 -0.00041 -0.00039 -0.00046 0.00080 0.00088 0.00082 0.00093 0.00102 0.00095 0.00012 0.00011 0.00010 0.00009 -0.00057 -0.00055 -0.00058 -0.00050 -0.00048 -0.00050 -0.00056 -0.00054 -0.00056 -0.00016 -0.00020 -0.00014 -0.00024 -0.00027 -0.00021 -0.00018 -0.00021 -0.00016 0.00032 0.00039 0.00034 0.00031 0.00038 0.00033 0.00031 0.00038 0.00033 -0.00005 -0.00005 -0.00007 -0.00001 -0.00001 -0.00003 0.00004 0.00004 0.00002 -0.00075 -0.00074 -0.00082 -0.00097 -0.00096 -0.00105 -0.00082 -0.00081 -0.00089 -0.00007 0.00000 -0.00003 -0.00009 -0.00001 -0.00004 -0.00010 -0.00002 -0.00005 -0.00021 -0.00024 -0.00029 -0.00032 -0.00028 -0.00031 0.00001 -0.00001 0.00004 0.00002 -0.00002 0.00000 -0.00005 -0.00003 -0.00001 0.00001 0.00002 0.00003 0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00002 -0.00005 -0.00004 0.00002 0.00001 0.00005 0.00004 2.77368 2.77841 2.80731 2.81078 2.78655 2.64504 1.91843 1.91840 2.94614 2.92810 2.09279 2.94337 2.92432 2.09613 2.90942 2.08766 2.10281 2.10158 2.10318 2.09114 2.09067 2.08469 2.09140 2.09086 2.08588 2.09109 2.08958 2.08952 2.08606 2.09007 2.09024 2.91051 2.10226 2.10496 2.87767 2.09260 2.09423 2.67955 2.68522 2.66599 2.07493 2.66106 2.06912 2.68975 2.07408 2.69374 2.07467 1.96367 2.07909 2.05641 2.01282 2.10914 2.10777 2.06622 2.01356 1.92923 1.84935 1.92163 1.87141 1.87108 2.00387 1.95347 1.83285 1.93297 1.86683 1.86335 1.94219 1.92824 1.96067 1.88676 1.88822 1.85410 1.87659 1.93244 1.92161 1.91841 1.92979 1.88541 1.92298 1.94392 1.94711 1.87289 1.88832 1.88607 1.93546 1.93736 1.92417 1.87807 1.88611 1.90116 1.92967 1.93930 1.93757 1.87852 1.88544 1.89131 1.92357 1.92769 1.95043 1.89992 1.88795 1.87267 1.89343 1.91931 1.90381 1.93163 1.92361 1.89197 2.00241 1.88149 1.86667 1.90860 1.93558 1.86326 2.11187 2.12112 2.05020 2.12667 2.08257 2.07395 2.11939 2.07130 2.09242 2.09957 2.09423 2.08938 2.10677 2.09181 2.08460 2.11092 2.10850 2.06377 3.10496 1.00900 -1.07474 3.05626 0.94148 -1.13120 -1.61934 2.46965 0.44807 0.96314 -1.23106 3.03055 1.07393 -1.14900 3.11908 -1.52199 2.53827 0.52316 2.13826 0.04222 -2.02474 -1.54161 2.64554 0.57858 -0.00595 3.13338 -3.13675 0.00258 3.06074 -1.14613 0.96302 -1.02435 1.05196 -3.12207 1.00564 3.08195 -1.09208 1.11368 -3.08277 -0.97450 -1.13133 0.95540 3.06367 3.12166 -1.07479 1.03347 2.98531 -1.21312 0.89301 -1.06457 1.02018 3.12631 0.95958 3.04434 -1.13272 -0.91755 -3.01757 1.18228 3.10518 1.00517 -1.07817 1.07887 -1.02115 -3.10449 3.06760 -1.11075 0.96929 -1.09518 1.00965 3.08969 0.90570 3.01054 -1.19261 -1.30306 2.84942 0.85130 0.80411 -1.32660 2.95846 2.89678 0.76607 -1.23205 -2.02482 1.11485 0.09111 -3.05240 2.14130 -1.00221 3.13831 -0.00551 -0.00144 3.13792 -3.13890 -0.01067 0.00083 3.12906 0.00141 3.13963 -3.13797 0.00025 -0.00020 -3.13978 -3.12827 0.01534 3.13868 -0.00071 0.00045 -3.13893 -3.13927 0.00012 0.00032 3.13971 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.003327 0.000916 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.060114e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 7 12 4 5 6 19 46 47 8 9 20 10 11 21 7 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 13 38 39 14 40 41 15 16 17 42 18 43 19 44 19 45 1.4678 1.4703 1.4856 1.4874 1.4745 1.3997 1.0152 1.0152 1.559 1.5495 1.1075 1.5575 1.5475 1.1092 1.5396 1.1048 1.1128 1.1121 1.113 1.1066 1.1063 1.1032 1.1067 1.1064 1.1038 1.1066 1.1058 1.1057 1.1039 1.106 1.1061 1.5402 1.1125 1.1139 1.5228 1.1074 1.1082 1.418 1.421 1.4108 1.098 1.4082 1.0949 1.4234 1.0976 1.4255 1.0979 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A83 A84 A85 7 4 4 5 19 19 46 2 2 2 8 8 9 2 2 2 10 10 11 2 2 2 7 7 22 1 1 1 6 6 24 4 4 4 26 26 27 4 4 4 29 29 30 5 5 5 32 32 33 5 5 5 35 35 36 1 1 1 13 13 38 12 12 12 14 14 40 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 3 3 17 1 2 2 2 3 3 3 4 4 4 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 12 5 6 6 46 47 47 8 9 20 9 20 20 10 11 21 11 21 21 7 22 23 22 23 23 6 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 13 38 39 38 39 39 14 40 41 40 41 41 15 16 16 17 42 42 18 43 43 19 44 44 19 45 45 17 18 18 112.5167 119.1255 117.819 115.3239 120.8449 120.7665 118.3858 115.365 110.5339 105.9617 110.1042 107.225 107.2062 114.8153 111.9247 105.0112 110.751 106.9647 106.7604 111.2876 110.4886 112.3313 108.098 108.1853 106.2276 107.5131 110.7226 110.1002 109.9203 110.5693 108.0282 110.1786 111.3804 111.5611 107.3067 108.1928 108.0638 110.8961 111.003 110.2445 107.6059 108.0676 108.9265 110.5617 111.1124 111.0149 107.6293 108.0282 108.3666 110.2137 110.4468 111.7518 108.8575 108.1714 107.2958 108.4816 109.9702 109.0816 110.6759 110.2141 108.4018 114.7307 107.8037 106.9489 109.3563 110.8995 106.7558 121.0022 121.5303 117.4674 121.8493 119.3216 118.829 121.4325 118.6769 119.8862 120.2967 119.9913 119.7117 120.7088 119.8518 119.4393 120.9463 120.8084 118.2453 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 7 7 7 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 46 46 47 47 2 2 2 9 9 9 20 20 20 2 2 2 8 8 8 20 20 20 2 2 2 11 11 11 21 21 21 2 2 2 10 10 10 21 21 21 2 2 2 22 22 22 23 23 23 1 1 1 38 38 38 39 39 39 12 12 40 40 41 41 13 13 16 16 13 13 15 15 14 14 42 42 14 14 43 43 15 15 44 44 16 16 45 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 7 12 12 12 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 19 19 19 19 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 6 24 25 13 38 39 8 9 20 8 9 20 10 11 21 10 11 21 7 22 23 7 22 23 17 18 17 18 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 1 24 25 1 24 25 1 24 25 14 40 41 14 40 41 14 40 41 15 16 15 16 15 16 17 42 17 42 18 43 18 43 19 44 19 44 19 45 19 45 3 18 3 18 3 17 3 177.8977 57.8075 -61.5857 175.0729 53.9045 -64.853 -92.7711 141.5118 25.6832 55.1842 -70.5328 173.6386 61.5447 -65.8205 178.7266 -87.1803 145.4545 30.0016 122.4673 2.3684 -116.0561 -88.3809 151.5202 33.0957 -0.3475 179.5232 -179.7282 0.1426 175.4003 -65.6369 55.2099 -58.6623 60.3005 -178.8527 57.6509 176.6136 -62.5395 63.8187 -176.6183 -55.8271 -64.8069 54.7561 175.5473 178.8682 -61.5688 59.2223 171.0273 -69.5286 51.1463 -61.0135 58.4307 179.1056 54.962 174.4062 -64.9189 -52.5688 -172.8911 67.7437 177.9147 57.5924 -61.7728 61.8125 -58.5098 -177.8751 175.8034 -63.5988 55.5835 -62.6937 57.9041 177.0863 51.9398 172.5376 -68.2801 -74.6555 163.2593 48.7771 46.0771 -76.0081 169.5097 165.9787 43.8935 -70.5887 -116.0018 63.8899 5.237 -174.8713 122.7035 -57.4048 179.8108 -0.3153 -0.0851 179.7888 -179.8447 -0.6116 0.0507 179.2837 0.0812 179.8867 -179.7933 0.0123 -0.0126 -179.8959 -179.2365 0.8802 179.8347 -0.0394 0.0286 -179.8454 -179.8682 0.006 0.0156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.18399999999986 AuxInfo=1/0/N:8,9,10,11,15,16,17,18,13,6,12,7,4,5,14,19,3,2,1/E:(1,2,3,4)(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,15.3,16.3/rA:47ONNCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s1s6;s4;s4;s5;s5;s1;s12;s13;s14;s14;s15;s16;s3s17s18;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s16;s17;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.685819 0.000000 6.341357 8.813128 0.000000 4.794227 1.462501 9.376273 0.000000 4.158800 1.462334 8.734195 2.402625 0.000000 2.391940 1.462458 7.617218 2.402492 2.402640 0.000000 1.421612 2.453594 7.347110 3.754569 2.872886 1.520416 0.000000 5.068961 2.452580 8.553118 1.526005 2.894562 2.868435 4.278404 0.000000 5.058160 2.439478 9.866196 1.525346 3.745723 2.877476 4.240412 2.515545 0.000000 4.442141 2.452451 7.808286 2.894452 1.526065 2.868547 3.490167 2.517824 4.311935 0.000000 5.605593 2.439375 10.164221 2.851446 1.525394 3.747284 4.247914 3.522848 4.202285 2.515556 0.000000 1.421135 4.801857 6.427883 6.050205 5.055509 3.679627 2.350091 6.391156 6.356341 5.410225 6.426883 0.000000 2.410356 6.081565 5.691564 7.198658 6.413361 4.797597 3.694107 7.374440 7.360930 6.571187 7.843794 1.524804 0.000000 2.936091 6.439103 4.182152 7.421537 6.643889 5.097752 4.246175 7.283371 7.701634 6.448646 8.142097 2.520576 1.509411 0.000000 3.959583 7.255254 3.705337 8.291769 7.205208 6.025362 5.088124 8.057657 8.754850 6.876041 8.661601 3.333522 2.499848 1.385892 0.000000 3.160245 6.341262 3.705186 7.087704 6.706247 4.923256 4.473448 6.772372 7.245662 6.352227 8.231300 3.333694 2.500114 1.385949 2.416006 0.000000 4.921692 7.919899 2.429634 8.815584 7.787548 6.708075 5.990641 8.345190 9.345567 7.194086 9.240130 4.558677 3.781615 2.400262 1.394851 2.789675 0.000000 4.304962 7.092122 2.429375 7.693965 7.328354 5.738672 5.478247 7.112071 7.949383 6.695188 8.838042 4.558895 3.781918 2.400435 2.789819 1.394948 2.415947 0.000000 5.064675 7.845767 1.410490 8.540378 7.844902 6.581273 6.160347 7.903909 8.978519 7.108403 9.323404 5.061383 4.281074 2.771663 2.416050 2.415961 1.394900 1.394794 0.000000 5.737686 2.127602 10.343707 1.094714 2.678780 3.370239 4.574567 2.156871 2.087632 3.303925 2.489621 6.916811 8.147560 8.416578 9.235104 8.142455 9.765008 8.738889 9.534036 0.000000 3.834360 2.118149 8.611090 3.362622 1.093477 2.691499 2.532081 3.909494 4.548492 2.165096 2.086313 4.459134 5.895000 6.235949 6.699483 6.519990 7.392835 7.230587 7.639028 3.663069 0.000000 2.583572 2.109665 7.964808 2.676296 3.358884 1.096767 2.086114 3.286113 2.516102 3.887877 4.543323 3.899492 4.845508 5.269040 6.372921 4.966193 7.107836 5.879727 6.892092 3.671278 3.668813 0.000000 2.526557 2.200802 6.752849 2.753192 2.811891 1.091122 2.127240 2.599136 3.308914 2.664132 4.228815 3.880938 4.777547 4.748887 5.624691 4.372251 6.110102 4.981289 5.824308 3.786567 3.197332 1.725215 0.000000 2.067702 2.720462 8.298060 4.062710 3.264590 2.165515 1.096826 4.904967 4.367502 4.234429 4.389834 2.598533 4.006645 4.872794 5.743914 5.226228 6.785839 6.353693 7.052449 4.747745 2.809710 2.408722 3.041983 0.000000 2.017537 2.761268 7.181691 4.127115 2.583864 2.185094 1.092382 4.501428 4.922927 3.067489 3.952810 2.539817 3.942443 4.334317 4.895796 4.734797 5.737071 5.600346 6.050836 4.829458 1.955838 3.031150 2.551527 1.784250 0.000000 5.802140 3.327109 9.011422 2.110485 3.955429 3.644666 5.134571 1.103814 2.496873 3.598027 4.441374 7.181258 8.056810 7.932175 8.781556 7.268223 9.012459 7.545596 8.434234 2.588007 4.977554 3.785424 3.338694 5.717083 5.483998 0.000000 4.460363 2.743013 7.490793 2.277910 3.161630 2.593808 3.928262 1.088559 3.047824 2.494398 4.146416 5.799687 6.636780 6.397891 7.161884 5.802358 7.373228 6.061307 6.862174 3.129867 4.010070 3.039765 1.938411 4.732355 4.156376 1.680936 0.000000 5.849247 3.060876 8.935759 2.202727 3.026704 3.704936 4.977423 1.090894 3.394381 2.388522 3.324137 7.096713 8.129394 7.963845 8.603324 7.505216 8.803718 7.734109 8.390890 2.374113 4.078015 4.277450 3.417469 5.615457 4.993716 1.670702 1.828596 0.000000 4.631568 2.865491 9.158365 2.202510 4.215835 2.730699 4.107440 2.711553 1.095088 4.571019 4.963724 5.987579 6.809212 7.071018 8.195010 6.481372 8.744471 7.163568 8.279272 3.028811 4.942063 2.109516 2.950225 4.359638 4.906451 2.575592 2.863672 3.748683 0.000000 6.124757 3.377207 10.628272 2.158642 4.534221 3.927025 5.324617 2.858222 1.097054 4.983075 4.741805 7.441452 8.410539 8.696018 9.749884 8.153221 10.272465 8.771496 9.821643 2.317379 5.430927 3.576006 4.235452 5.453430 5.966175 2.455244 3.550896 3.560167 1.753441 0.000000 5.099088 2.623764 10.446859 2.181623 3.990480 3.122039 4.217271 3.472537 1.096008 4.874250 4.341780 6.270805 7.336202 7.885190 8.976003 7.563253 9.707754 8.418772 9.454920 2.520062 4.618504 2.627587 3.831459 4.063688 4.974058 3.576026 3.982759 4.295948 1.781752 1.759912 0.000000 4.710929 3.301067 7.644175 3.948478 2.084338 3.610728 3.829091 3.606385 5.366584 1.104679 2.904612 5.439871 6.599677 6.417824 6.630001 6.495050 6.907848 6.778404 6.979614 4.276306 2.230639 4.691893 3.405664 4.570804 3.108265 4.669644 3.488232 3.361918 5.614936 6.067073 5.849165 0.000000 5.484471 3.103060 8.409966 3.081248 2.230402 3.734627 4.534773 2.434933 4.554331 1.091902 2.624143 6.493398 7.623305 7.426069 7.821803 7.234502 8.024178 7.452818 7.846740 3.235235 3.025868 4.657984 3.473833 5.234689 4.153302 3.382683 2.662126 1.837616 4.915760 5.009572 5.229116 1.673084 0.000000 3.879030 2.732483 6.812989 3.156608 2.270178 2.580265 3.235214 2.495724 4.356457 1.089527 3.512339 4.929544 5.915789 5.631351 6.096747 5.403124 6.331200 5.666342 6.128144 3.840751 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5.450870 6.085476 0.000000 4.862996 2.911307 10.408746 2.216309 4.022672 2.898595 4.261352 1.106333 2.813870 4.076256 5.101116 6.230436 7.089091 7.675815 9.078586 7.079715 9.847049 8.023224 9.389949 3.098578 4.668614 2.211675 3.257928 4.416813 5.045825 1.782399 0.000000 5.707588 2.836758 10.569279 2.216203 3.306158 3.388771 4.894416 1.103175 3.519968 2.803764 4.294027 7.118513 8.057259 8.402903 9.748097 7.617392 10.336615 8.337976 9.708953 2.534863 4.145780 3.259091 3.464037 5.237806 5.357834 1.789930 1.788253 0.000000 4.277969 2.795171 10.839125 2.202059 4.251462 2.894654 3.389715 2.841587 1.106724 5.156467 4.839329 5.229207 6.396699 7.379683 8.700229 7.254842 9.729883 8.448605 9.635890 3.088125 4.772538 2.349572 3.914639 2.846878 4.215036 3.195008 2.658793 3.854464 0.000000 5.943482 3.458073 12.336218 2.203206 4.645534 4.162412 4.873344 2.761342 1.106446 5.350092 4.845675 6.915667 8.145795 9.072753 10.386417 8.860396 11.364069 9.974462 11.194237 2.512989 5.463960 3.776023 5.098864 4.355884 5.494879 2.535853 3.103181 3.785425 1.786008 0.000000 5.005508 2.721087 11.397687 2.191566 3.829934 3.487595 3.739384 3.510930 1.103805 4.981870 3.826336 5.774905 7.170245 8.091248 9.304459 8.016157 10.295881 9.136078 10.237274 2.484684 4.445514 3.491083 4.545730 3.079629 4.150904 3.777519 3.844536 4.372843 1.789123 1.798577 0.000000 6.100284 3.502399 9.102207 4.226663 2.204797 4.232482 5.177980 4.549378 5.687356 1.106576 2.817242 7.247057 8.246338 8.082473 9.113492 7.163456 9.330696 7.419954 8.550202 3.995556 2.467618 5.036752 3.833407 5.887829 4.824765 5.346310 5.169470 3.832597 6.193982 6.368022 5.879796 0.000000 6.235190 2.927382 10.285508 3.008855 2.211187 3.944977 5.191227 3.094367 4.533347 1.105754 2.804606 7.514549 8.591246 8.695989 9.883866 7.849744 10.290485 8.337573 9.587211 2.645318 3.092608 4.452112 3.842843 5.682366 5.153872 3.709130 3.928511 2.363381 5.161222 4.998059 4.923548 1.785596 0.000000 5.103534 2.790611 8.634952 3.433118 2.209929 3.118151 4.386292 3.330252 4.909802 1.105725 3.522538 6.440417 7.306755 7.236546 8.421579 6.256135 8.745053 6.664915 7.955853 3.628316 2.539814 3.684423 2.557354 5.156751 4.400891 4.268634 3.695069 2.563197 5.182404 5.595483 5.379373 1.790110 1.793274 0.000000 5.359511 2.722357 10.170893 3.429516 2.189476 3.851651 3.940944 4.846018 3.990751 3.516291 1.103896 6.041812 7.486678 7.870986 8.851114 7.586545 9.496876 8.319216 9.265062 3.085667 2.493751 4.702098 4.385518 3.970732 3.410875 5.484614 5.479665 4.990177 4.660700 4.788786 3.433128 3.817311 3.828504 4.370261 0.000000 6.266911 3.465879 10.064876 4.195097 2.194041 4.591209 4.992062 5.263797 5.217237 2.785004 1.106017 7.086238 8.390351 8.482906 9.414021 7.943226 9.822830 8.410483 9.363580 3.667921 2.476184 5.522317 4.736006 5.337561 4.366670 5.925323 6.014980 5.023321 5.928132 5.928161 4.916879 2.592457 3.118312 3.809555 1.797528 0.000000 6.347356 2.863514 11.119531 2.959129 2.210629 4.296525 4.953740 4.086542 3.895293 2.838618 1.106114 7.298395 8.671593 9.019597 10.109915 8.529372 10.694341 9.200415 10.285286 2.140897 3.090368 4.964255 4.725203 5.048269 4.675620 4.523969 4.988406 4.050311 4.798651 4.402671 3.674165 3.210699 2.637732 3.848327 1.789878 1.781627 0.000000 2.125204 5.051010 6.341120 6.277953 5.471735 4.091350 2.660913 7.149173 6.262791 6.638413 6.198993 1.112467 2.195382 2.757580 3.552122 3.398633 4.630219 4.508541 5.050272 6.998868 4.685547 4.602075 4.263865 2.985608 2.461844 8.112540 6.804480 7.471505 5.760789 7.331088 5.997552 7.045354 7.520976 6.502420 5.685750 6.666640 7.105542 0.000000 2.115002 5.137468 7.645849 6.036193 5.995058 4.104659 2.734371 6.828693 5.634201 7.208584 6.739672 1.113898 2.190555 3.517907 4.471068 4.285207 5.767451 5.619375 6.272741 6.890365 5.484604 4.206807 4.579065 2.520079 3.155244 7.659761 6.333212 7.380929 4.908947 6.592265 5.431493 7.841061 7.921593 7.030095 6.171768 7.439507 7.456601 1.805744 0.000000 3.371955 7.040253 6.250858 8.064844 7.710632 5.790236 4.576414 8.637801 7.848177 8.715597 8.620720 2.154382 1.107353 2.159389 2.627746 3.465743 4.036781 4.625946 4.876405 8.964391 6.999155 5.879642 5.871285 4.748339 4.832230 9.543105 8.003994 9.036979 7.056031 8.805104 7.757243 9.216307 9.563150 8.344493 8.154421 9.165286 9.450153 2.612321 2.395824 0.000000 2.558467 6.222410 6.283900 7.121277 7.031630 4.819958 3.978775 7.424011 7.005914 7.842330 8.162838 2.143717 1.108228 2.179710 3.305046 2.875757 4.524008 4.213131 4.908979 8.116512 6.451092 4.689647 4.805052 4.298226 4.548918 8.317779 6.663680 7.795122 6.130450 7.908751 7.156008 8.455403 8.621830 7.311912 7.876123 8.792793 8.897801 3.076797 2.556172 1.778198 0.000000 4.933389 8.467488 4.619124 9.693846 8.794344 7.255198 6.100280 10.260756 9.731392 9.655838 9.693545 3.857230 2.762030 2.177414 1.098004 3.426043 2.165600 3.907863 3.444779 10.508975 7.882028 7.561079 7.053763 6.530099 6.020735 11.260463 9.694240 10.463909 9.050015 10.757305 9.608422 9.921477 10.638747 9.258498 9.294781 10.003926 10.657453 3.739630 4.458178 2.365347 3.553376 0.000000 2.517547 5.306559 4.625857 6.456909 5.635513 3.958008 3.657085 6.604801 6.960099 6.049501 6.968586 3.088787 2.763430 2.170535 3.418306 1.094930 3.913398 2.172190 3.452763 7.321888 4.907748 4.210756 3.318314 4.582977 3.900450 7.657268 6.014915 6.579255 6.366028 7.939571 7.226341 6.449651 6.971227 5.370919 7.000513 7.364967 7.791850 3.454462 4.100964 3.824497 2.798784 4.330784 0.000000 6.461489 9.629751 2.698470 10.974364 9.637116 8.473886 7.553034 11.433705 11.312155 10.227090 10.581709 5.736979 4.737426 3.460601 2.177834 3.916034 1.097557 3.443769 2.186133 11.708781 8.617403 8.920621 7.983313 8.232209 7.286706 12.502503 10.930879 11.409290 10.736488 12.373170 11.247114 10.264095 11.290866 9.765515 10.353509 10.669075 11.614220 5.435104 6.578950 4.710041 5.426765 2.488901 5.010907 0.000000 4.872523 7.009217 2.693216 8.250190 6.871897 5.895719 5.763486 8.299705 9.037384 6.913404 8.158377 5.257605 4.742629 3.457222 3.907768 2.174252 3.441896 1.097871 2.185325 8.954439 6.014352 6.327435 4.986940 6.795746 5.665638 9.378012 7.841514 7.983558 8.594132 10.018029 9.296639 6.953716 7.919263 6.187863 8.358444 8.245258 9.054970 5.252883 6.350680 5.595862 4.965096 5.005723 2.500283 4.354962 0.000000 7.534440 10.153925 1.015188 11.521955 9.898181 9.086264 8.507503 11.802189 12.161078 10.137384 10.921088 7.233324 6.380373 4.877363 4.076473 4.566572 2.675035 3.378868 2.108759 12.174433 8.874998 9.607679 8.338219 9.395329 8.170995 12.897675 11.368613 11.545536 11.693986 13.211967 12.210568 9.985352 11.213414 9.590745 10.923244 10.834975 11.946698 6.918738 8.243347 6.686373 6.923517 4.780231 5.519500 2.485111 3.705345 0.000000 7.035694 9.250278 1.015176 10.568833 8.923248 8.225640 7.922649 10.698186 11.369238 8.942191 10.050008 7.081918 6.378496 4.873403 4.561907 4.072292 3.377621 2.672368 2.107956 11.195391 7.965668 8.741195 7.342425 8.919088 7.634880 11.785176 10.293301 10.326144 10.957890 12.382885 11.530403 8.765184 9.986913 8.311241 10.211735 9.947892 11.020510 6.857961 8.167219 6.951014 6.780222 5.511484 4.783942 3.710321 2.476160 1.743873 0.000000 0.6224011 0.1287928 0.1165609 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= 238 238 238 238 238 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 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= 14535 NPrTT= 72114 LenC2= 12208 LenP2D= 37637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.21D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 234 234 234 234 234 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -809.575457627248 -809.714536825634 -0.139079198386 -810.015810989917 -0.301274164283 -810.021011863575 -0.005200873657 -810.031978515268 -0.010966651693 -810.032907079516 -0.000928564248 -810.032945299040 -0.000038219524 -810.032949852127 -0.000004553087 -810.032785445189 0.000164406938 -810.032786258842 -0.000000813653 -810.032786141667 0.000000117174 -810.032786372611 -0.000000230944 -810.032786379481 -0.000000006869 -810.032786379900 -0.000000000419 -810.032786379973 -0.000000000073 -810.032786379944 0.000000000029 -810.032786380 16 8.073119245370e+02 -4.833063296447e+03 1.741837177805e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255403. IVT= 203144 IEndB= 203144 NGot= 939524096 MDV= 477803182 LenX= 477803182 LenY= 477742225 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.28705344e-01 6.30975899e-01 5.05923801e-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 43 44 45 46 47 8 7 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 1 1 1 1 1 1 -0.010810518 0.013916616 -0.028390859 -0.003792763 -0.019194026 -0.001277625 0.003892424 -0.008107490 -0.000744558 -0.008814789 -0.003322877 -0.015718352 0.017437762 0.008985358 -0.003656937 -0.009270638 -0.030669529 -0.010540602 0.005169886 0.002116213 0.005422050 0.034747879 0.041667724 -0.045066166 0.006188436 0.000425470 -0.012174831 -0.022847940 0.005771704 0.071720168 0.005187547 0.000523858 0.014253386 -0.011951612 -0.011107787 0.000663222 -0.002556868 0.002661480 -0.004248925 0.013876443 -0.034790754 -0.003821433 -0.008165393 0.008143529 0.009176567 -0.001813199 0.014123369 -0.009099698 -0.005463755 -0.007207464 0.016353353 0.008974551 0.001227563 -0.015721566 -0.016092992 0.032168444 0.003454300 0.002018302 -0.001540253 0.008665519 -0.006746124 -0.005289274 -0.002609971 0.004153385 -0.001570957 -0.004969636 -0.004353242 0.013010029 0.004420095 0.008319831 -0.007938261 0.001528909 0.004676849 0.001991263 0.013420372 0.004447405 0.002146465 -0.011081167 -0.004334403 -0.005646008 0.008045429 -0.006343120 0.000534799 0.007593091 -0.005448948 0.000127444 -0.002322054 0.004253871 0.004137376 -0.002829358 -0.000369110 -0.005918510 0.001996442 -0.004930225 -0.000646740 0.011385790 0.001930977 0.002093953 -0.009285174 0.002698469 -0.000001285 -0.010009231 0.001148170 -0.004961876 -0.003720290 0.000020591 0.000900761 0.007029771 0.002841821 0.004422102 -0.003610542 -0.001724094 0.001041860 0.011955885 0.004909977 -0.012098262 0.001764820 -0.000549312 -0.005608622 0.004859461 0.004002418 -0.003068624 -0.004938028 -0.000466840 -0.005791768 0.003954287 0.004094032 -0.003051451 -0.003151652 -0.004583730 0.003282861 0.004764212 -0.000449047 0.006073337 -0.004021382 -0.002166570 0.002664732 0.001560551 -0.000945797 0.003373509 -0.000977644 0.071720168 0.012254468 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -810.100182110611 -810.100346727259 -0.000164616648 -810.100345836548 0.000000890711 -810.100573664805 -0.000227828257 -810.100574089614 -0.000000424809 -810.100574017545 0.000000072069 -810.100574250005 -0.000000232460 -810.100574258331 -0.000000008326 -810.100574258560 -0.000000000229 -810.100574258701 -0.000000000141 -810.100574258672 0.000000000029 -810.100574259 11 8.057700361920e+02 -4.716904168414e+03 1.684742392198e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255403. IVT= 203144 IEndB= 203144 NGot= 939524096 MDV= 477803182 LenX= 477803182 LenY= 477742225 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.748122 -13.996381 -13.970407 -9.936271 -9.931501 -9.925115 -9.923128 -9.921782 -9.908619 -9.887679 -9.887367 -9.885976 -9.885020 -9.883961 -9.880946 -9.876245 -9.875733 -9.874105 -9.873139 -0.917299 -0.827144 -0.823704 -0.748535 -0.702456 -0.699021 -0.679202 -0.655926 -0.639703 -0.614370 -0.610817 -0.603399 -0.554686 -0.540610 -0.536289 -0.535007 -0.507126 -0.473115 -0.461584 -0.459299 -0.433937 -0.430698 -0.420074 -0.408307 -0.393008 -0.382946 -0.378983 -0.374701 -0.371517 -0.367655 -0.359212 -0.353745 -0.348400 -0.348254 -0.334325 -0.330083 -0.327066 -0.325378 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8.057700361920D+02 PT10811.900S Tue May 2 21:55:31 2017 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 O N 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 H H H H H H -0.256235 -0.057238 -0.708379 -0.010237 -0.039873 -0.435632 -0.281913 -0.776484 -0.791342 -0.768467 -0.783106 -0.236117 -0.600755 0.531704 -0.436726 -0.377945 -0.427385 -0.436404 0.503743 0.241251 0.234142 0.245307 0.194714 0.203358 0.195869 0.236563 0.246628 0.222162 0.227746 0.217271 0.238315 0.228724 0.223778 0.251977 0.241419 0.219088 0.215619 0.190779 0.189383 0.202122 0.216435 0.233567 0.244076 0.217326 0.218196 0.296041 0.296940 0.00000 -9.92512 -9.92313 -9.92178 -9.90862 -9.88768 -9.88737 -9.88598 -9.88502 -9.88396 -9.88095 -9.87624 -9.87573 -9.87411 -9.87314 -0.91730 -0.82714 -0.82370 -0.74853 -0.70246 -0.69902 -0.67920 -0.65593 -0.63970 -0.61437 -0.61082 -0.60340 -0.55469 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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 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1.17432 0.81417 0.74342 0.52929 0.89668 0.89175 0.84495 0.20467 0.05564 0.25421 1.17432 0.81415 0.74337 0.53733 0.87448 0.92141 0.83672 0.09447 0.18772 0.23000 1.17444 0.81413 0.76835 0.31780 0.86841 0.88742 0.79811 -0.07833 -0.14089 0.10837 0.52039 0.28489 0.51990 0.27864 0.51611 0.27120 0.51362 0.27451 0.51475 0.28606 0.51541 0.29666 0.50996 0.28015 0.51136 0.28267 0.51388 0.24984 0.51151 0.27907 0.51033 0.28868 0.51039 0.26333 0.50988 0.28114 0.51178 0.28014 0.51121 0.27051 0.50985 0.26206 0.51023 0.28283 0.51190 0.28690 0.51351 0.29236 0.51593 0.29670 0.51300 0.28974 0.50843 0.26770 0.51763 0.26116 0.51326 0.22389 0.51585 0.27408 0.51588 0.27506 0.49658 0.20412 0.49649 0.20352 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 O N 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 H H H H H H -0.284720 -0.130608 -0.699278 -0.030127 -0.045498 -0.404060 -0.240832 -0.699163 -0.692310 -0.693365 -0.688413 -0.225872 -0.574092 0.486389 -0.439179 -0.371327 -0.409106 -0.413969 0.482196 0.194717 0.201459 0.212682 0.211863 0.199185 0.187935 0.209884 0.205970 0.236281 0.209413 0.200991 0.226287 0.208982 0.208078 0.218280 0.228085 0.206944 0.201201 0.194132 0.187368 0.197253 0.223868 0.221212 0.262848 0.210070 0.209059 0.299299 0.299988 0.00000 -8.69062727e-02 3.22421914e-01 6.37927466e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2209 0.8195 1.6214 1.8302 -102.0171 -107.2394 -118.6236 -4.0606 -10.2650 4.7989 7.2762 2.0540 -9.3302 -4.0606 -10.2650 4.7989 -132.3330 -16.2136 -13.5090 -59.4805 37.9045 65.7250 -16.3616 -1.4025 5.6844 -21.4521 -9124.1458 -1410.7281 -1143.7339 -440.0945 -285.4630 -331.0565 -198.3171 300.7646 -228.2131 -1770.6944 -1812.6593 -430.2409 66.2927 47.8912 -109.2735 0 -810.1005743 6.624E-9 7.225E-6 5.4096882,1.527104,-6.9367922,-3.0189651,-7.6317951,3.5678531 C01 [X(C16H28N2O1)] -0.0869063 0.3224219 0.6379275 @ 0.000005996 0.000003940 0.000013611 0.000012968 0.000013027 0.000004663 0.000001360 0.000002844 -0.000008337 -0.000013354 -0.000010397 0.000012567 -0.000005756 -0.000030940 0.000000366 -0.000027056 -0.000008788 -0.000001777 -0.000003046 0.000016564 0.000002519 0.000021987 0.000004315 -0.000021246 0.000010065 0.000002366 0.000001381 -0.000001072 0.000011646 0.000015037 0.000003745 0.000005662 -0.000002317 -0.000004441 -0.000006728 0.000002436 0.000003781 -0.000003100 -0.000001360 -0.000002740 0.000004488 0.000001478 0.000005695 0.000002734 0.000000745 -0.000004493 -0.000000590 0.000006240 0.000002267 0.000005793 -0.000003443 0.000004811 -0.000005817 -0.000008538 -0.000002504 -0.000001213 -0.000000401 0.000000961 0.000000118 0.000003759 0.000005635 0.000011292 -0.000003544 0.000011741 -0.000010866 0.000005461 -0.000001151 -0.000006220 -0.000008674 -0.000001044 -0.000001280 0.000001433 0.000002171 -0.000001959 -0.000001492 -0.000009092 -0.000004884 0.000007522 0.000001552 -0.000006158 -0.000001348 -0.000002185 -0.000007298 -0.000005003 0.000000678 -0.000002942 0.000006536 -0.000005010 -0.000003986 0.000006458 -0.000002538 -0.000003506 0.000002355 0.000001566 -0.000002460 -0.000018210 0.000000971 0.000004977 -0.000011702 0.000001149 0.000001880 -0.000006735 -0.000002428 0.000007632 0.000000617 -0.000001386 0.000005961 -0.000000063 -0.000004606 0.000004769 0.000000272 -0.000002280 0.000005528 0.000002793 0.000001656 0.000001321 0.000009587 0.000000719 -0.000003069 0.000007194 -0.000003488 -0.000005753 0.000008038 -0.000001684 0.000001764 0.000003313 -0.000000803 -0.000000760 -0.000003577 0.000001883 0.000002278 -0.000000989 -0.000001007 -0.000000417 -0.000004791 0.000000868 0.000004838 -0.000004190 -0.000001060 0.000003394 -0.000008646 236.18399999999986 AuxInfo=1/0/N:8,9,10,11,15,16,17,18,13,6,12,7,4,5,14,19,3,2,1/E:(1,2,3,4)(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,15.3,16.3/rA:47ONNCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s1s6;s4;s4;s5;s5;s1;s12;s13;s14;s14;s15;s16;s3s17s18;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s16;s17;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000033204 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C16H28N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.18399999999986 0 1 AuxInfo=1/0/N:8,9,10,11,15,16,17,18,13,6,12,7,4,5,14,19,3,2,1/E:(1,2,3,4)(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,15.3,16.3/rA:47ONNCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s1s6;s4;s4;s5;s5;s1;s12;s13;s14;s14;s15;s16;s3s17s18;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s16;s17;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28732.inp" -scrdir="/scratch/" chk=000033204-Freq.chk nprocshared=4 mem=7GB #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 000033204 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 16 14 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 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 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| 0.000283 0.000060 0.086117 0.025212 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.337578e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1416.2911596032 246 568 246 73 73 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 0 236.18399999999986 AuxInfo=1/0/N:8,9,10,11,15,16,17,18,13,6,12,7,4,5,14,19,3,2,1/E:(1,2,3,4)(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,15.3,16.3/rA:47ONNCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s1s6;s4;s4;s5;s5;s1;s12;s13;s14;s14;s15;s16;s3s17s18;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s16;s17;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.743874 0.000000 6.747767 9.272140 0.000000 4.815139 1.485589 10.617910 0.000000 4.505402 1.487425 9.031937 2.563287 0.000000 2.425889 1.474547 8.194310 2.534927 2.502599 0.000000 1.467787 2.488608 7.710736 3.639157 3.299112 1.539628 0.000000 5.371183 2.573280 10.845196 1.559003 3.482704 3.108377 4.507808 0.000000 4.917443 2.494544 11.298878 1.549493 3.784803 3.150924 3.785177 2.547958 0.000000 5.457348 2.565739 9.220999 3.184027 1.557546 3.357497 4.487272 3.458393 4.678178 0.000000 5.606271 2.515167 10.118219 3.161253 1.547490 3.775917 4.244264 4.362917 4.114186 2.555119 0.000000 1.470265 4.926251 6.594924 6.009264 5.602748 3.769198 2.443140 6.720863 5.893381 6.699296 6.488510 0.000000 2.443263 6.175882 5.799664 7.233693 6.823446 4.861146 3.777866 7.725391 7.166662 7.735552 7.846335 1.540187 0.000000 3.134320 6.643759 4.276880 7.849558 7.013805 5.338582 4.427047 8.264593 8.051712 7.737950 8.107199 2.579440 1.522801 0.000000 4.454182 7.895016 3.741598 9.156829 8.144123 6.657244 5.652361 9.636316 9.348175 8.880534 9.139480 3.649724 2.560061 1.417965 0.000000 3.134220 6.168614 3.743007 7.394679 6.395836 4.867593 4.322949 7.642940 7.849127 6.872676 7.631580 3.225224 2.569285 1.420964 2.426616 0.000000 5.453169 8.620876 2.456443 9.946240 8.671830 7.432366 6.574836 10.362169 10.310830 9.240535 9.685374 4.853011 3.866737 2.472278 1.410785 2.818522 0.000000 4.427670 7.057958 2.456601 8.336268 7.039440 5.866626 5.461263 8.521844 8.960136 7.313488 8.263839 4.535446 3.867810 2.467613 2.809920 1.408184 2.445057 0.000000 5.461288 8.262523 1.399699 9.591751 8.183111 7.105396 6.510791 9.873291 10.153370 8.531627 9.293183 5.235276 4.399966 2.877187 2.458113 2.462744 1.423363 1.425465 0.000000 5.722189 2.082854 11.280129 1.107453 2.578584 3.425836 4.438347 2.163210 2.154670 3.078003 2.684028 6.858927 8.148682 8.706292 9.967456 8.225094 10.702597 9.086334 10.314962 0.000000 3.970580 2.073047 8.036819 3.442543 1.109239 2.497435 2.910062 4.329275 4.494812 2.159764 2.148286 4.951198 6.118533 6.165718 7.214175 5.553355 7.679827 6.130544 7.202395 3.622938 0.000000 2.667718 2.129588 8.702298 2.570175 3.400277 1.104752 2.155847 2.762989 2.897567 4.058914 4.626839 4.028218 4.970407 5.616028 7.000499 5.195361 7.859220 6.288063 7.567039 3.636530 3.564503 0.000000 2.583559 2.158571 7.405706 3.268844 2.639584 1.112762 2.162884 3.509723 4.148432 3.082678 4.118413 3.991093 4.842187 5.013084 6.317858 4.275406 6.920743 5.104930 6.411717 4.060327 2.409601 1.773639 0.000000 2.132220 2.779364 8.641981 3.609024 3.810154 2.184947 1.112107 4.640493 3.303226 5.131483 4.472908 2.701614 4.140773 5.071502 6.246270 5.196476 7.300108 6.414173 7.391636 4.392562 3.625944 2.478816 3.088166 0.000000 2.125062 2.726946 7.417663 4.079686 3.042221 2.193904 1.112961 5.109564 4.388680 4.336695 3.792592 2.722163 4.093905 4.502919 5.563982 4.390425 6.367068 5.360225 6.294805 4.665132 2.383030 3.089403 2.564584 1.800439 0.000000 6.347091 3.507422 11.938283 2.201196 4.378609 4.144882 5.464587 1.106602 2.782338 4.299544 5.018027 7.653423 8.669497 9.286983 10.668482 8.702757 11.430133 9.603596 10.959576 2.483714 5.310535 3.706946 4.609909 5.450871 6.085477 0.000000 4.862996 2.911306 10.408746 2.216309 4.022672 2.898594 4.261351 1.106333 2.813870 4.076256 5.101115 6.230436 7.089091 7.675815 9.078585 7.079714 9.847048 8.023223 9.389949 3.098578 4.668613 2.211674 3.257928 4.416812 5.045825 1.782400 0.000000 5.707588 2.836758 10.569279 2.216202 3.306158 3.388771 4.894416 1.103174 3.519967 2.803764 4.294027 7.118513 8.057259 8.402903 9.748096 7.617391 10.336614 8.337976 9.708953 2.534863 4.145780 3.259091 3.464036 5.237805 5.357834 1.789931 1.788253 0.000000 4.277969 2.795172 10.839125 2.202059 4.251461 2.894654 3.389715 2.841587 1.106724 5.156468 4.839329 5.229208 6.396700 7.379683 8.700229 7.254842 9.729883 8.448606 9.635890 3.088125 4.772538 2.349572 3.914639 2.846878 4.215037 3.195008 2.658792 3.854464 0.000000 5.943483 3.458073 12.336218 2.203206 4.645535 4.162412 4.873345 2.761343 1.106447 5.350093 4.845675 6.915668 8.145796 9.072754 10.386417 8.860396 11.364069 9.974463 11.194238 2.512989 5.463961 3.776024 5.098864 4.355885 5.494880 2.535853 3.103181 3.785426 1.786008 0.000000 5.005508 2.721087 11.397687 2.191565 3.829933 3.487595 3.739384 3.510930 1.103805 4.981870 3.826336 5.774906 7.170244 8.091248 9.304459 8.016156 10.295881 9.136079 10.237274 2.484685 4.445514 3.491083 4.545730 3.079629 4.150904 3.777519 3.844535 4.372843 1.789123 1.798577 0.000000 6.100284 3.502399 9.102207 4.226664 2.204798 4.232482 5.177980 4.549378 5.687356 1.106576 2.817242 7.247057 8.246338 8.082474 9.113491 7.163456 9.330696 7.419955 8.550202 3.995556 2.467618 5.036752 3.833408 5.887829 4.824765 5.346311 5.169470 3.832597 6.193982 6.368023 5.879797 0.000000 6.235190 2.927381 10.285509 3.008855 2.211188 3.944976 5.191227 3.094367 4.533346 1.105754 2.804606 7.514549 8.591246 8.695989 9.883865 7.849743 10.290485 8.337573 9.587211 2.645318 3.092608 4.452113 3.842842 5.682366 5.153872 3.709130 3.928511 2.363381 5.161221 4.998058 4.923548 1.785597 0.000000 5.103533 2.790611 8.634952 3.433118 2.209929 3.118150 4.386292 3.330251 4.909801 1.105726 3.522537 6.440417 7.306754 7.236546 8.421578 6.256134 8.745053 6.664915 7.955853 3.628316 2.539814 3.684423 2.557354 5.156750 4.400891 4.268635 3.695068 2.563197 5.182404 5.595483 5.379372 1.790110 1.793274 0.000000 5.359511 2.722357 10.170893 3.429516 2.189476 3.851651 3.940944 4.846018 3.990751 3.516291 1.103896 6.041812 7.486678 7.870986 8.851114 7.586545 9.496876 8.319217 9.265062 3.085667 2.493751 4.702099 4.385519 3.970732 3.410875 5.484614 5.479665 4.990178 4.660700 4.788786 3.433129 3.817311 3.828504 4.370261 0.000000 6.266911 3.465878 10.064876 4.195098 2.194041 4.591209 4.992062 5.263797 5.217237 2.785004 1.106017 7.086238 8.390351 8.482906 9.414021 7.943226 9.822830 8.410483 9.363580 3.667921 2.476184 5.522318 4.736007 5.337561 4.366670 5.925324 6.014980 5.023321 5.928133 5.928162 4.916880 2.592458 3.118312 3.809556 1.797528 0.000000 6.347355 2.863513 11.119531 2.959129 2.210628 4.296525 4.953739 4.086542 3.895293 2.838618 1.106114 7.298395 8.671592 9.019597 10.109914 8.529371 10.694340 9.200415 10.285285 2.140897 3.090367 4.964255 4.725203 5.048269 4.675620 4.523969 4.988406 4.050311 4.798651 4.402671 3.674165 3.210699 2.637731 3.848326 1.789877 1.781627 0.000000 2.125203 5.051010 6.341121 6.277953 5.471734 4.091350 2.660913 7.149172 6.262790 6.638414 6.198993 1.112466 2.195381 2.757581 3.552122 3.398634 4.630219 4.508541 5.050273 6.998868 4.685547 4.602074 4.263865 2.985607 2.461843 8.112540 6.804479 7.471504 5.760789 7.331088 5.997551 7.045354 7.520975 6.502420 5.685750 6.666640 7.105541 0.000000 2.115002 5.137468 7.645848 6.036193 5.995058 4.104659 2.734371 6.828693 5.634201 7.208585 6.739672 1.113898 2.190555 3.517907 4.471068 4.285207 5.767451 5.619375 6.272741 6.890365 5.484603 4.206807 4.579065 2.520079 3.155243 7.659761 6.333212 7.380929 4.908948 6.592266 5.431492 7.841061 7.921593 7.030095 6.171768 7.439507 7.456601 1.805744 0.000000 3.371955 7.040253 6.250857 8.064845 7.710631 5.790236 4.576414 8.637801 7.848177 8.715598 8.620721 2.154382 1.107353 2.159389 2.627746 3.465743 4.036780 4.625946 4.876405 8.964392 6.999154 5.879642 5.871285 4.748339 4.832230 9.543106 8.003994 9.036979 7.056031 8.805104 7.757243 9.216307 9.563150 8.344493 8.154422 9.165286 9.450152 2.612321 2.395824 0.000000 2.558467 6.222411 6.283899 7.121277 7.031630 4.819958 3.978775 7.424011 7.005914 7.842330 8.162838 2.143717 1.108228 2.179710 3.305045 2.875756 4.524007 4.213131 4.908979 8.116512 6.451091 4.689647 4.805052 4.298226 4.548918 8.317780 6.663679 7.795122 6.130450 7.908752 7.156008 8.455403 8.621830 7.311912 7.876124 8.792793 8.897801 3.076797 2.556172 1.778198 0.000000 4.933389 8.467488 4.619124 9.693846 8.794343 7.255198 6.100280 10.260755 9.731391 9.655839 9.693545 3.857229 2.762029 2.177414 1.098005 3.426043 2.165600 3.907863 3.444779 10.508975 7.882027 7.561078 7.053763 6.530098 6.020735 11.260463 9.694239 10.463908 9.050015 10.757306 9.608422 9.921477 10.638747 9.258498 9.294781 10.003925 10.657452 3.739630 4.458177 2.365346 3.553375 0.000000 2.517546 5.306559 4.625857 6.456909 5.635512 3.958008 3.657085 6.604800 6.960099 6.049501 6.968586 3.088788 2.763430 2.170536 3.418306 1.094930 3.913398 2.172190 3.452764 7.321888 4.907748 4.210755 3.318314 4.582976 3.900450 7.657268 6.014915 6.579255 6.366028 7.939571 7.226341 6.449651 6.971227 5.370919 7.000513 7.364967 7.791849 3.454462 4.100964 3.824497 2.798784 4.330784 0.000000 6.461488 9.629751 2.698470 10.974364 9.637115 8.473886 7.553034 11.433704 11.312155 10.227090 10.581709 5.736978 4.737426 3.460601 2.177834 3.916035 1.097557 3.443769 2.186133 11.708781 8.617403 8.920620 7.983314 8.232209 7.286706 12.502504 10.930879 11.409289 10.736488 12.373170 11.247114 10.264094 11.290866 9.765515 10.353509 10.669075 11.614220 5.435105 6.578950 4.710041 5.426765 2.488901 5.010907 0.000000 4.872523 7.009217 2.693216 8.250191 6.871896 5.895719 5.763486 8.299704 9.037383 6.913404 8.158377 5.257605 4.742629 3.457222 3.907768 2.174252 3.441896 1.097871 2.185325 8.954439 6.014352 6.327435 4.986939 6.795746 5.665638 9.378012 7.841513 7.983558 8.594132 10.018030 9.296639 6.953716 7.919263 6.187863 8.358444 8.245258 9.054969 5.252883 6.350680 5.595862 4.965096 5.005723 2.500283 4.354962 0.000000 7.534440 10.153925 1.015189 11.521955 9.898181 9.086264 8.507503 11.802189 12.161079 10.137385 10.921089 7.233324 6.380373 4.877363 4.076473 4.566572 2.675035 3.378868 2.108758 12.174433 8.874998 9.607679 8.338219 9.395329 8.170995 12.897676 11.368612 11.545536 11.693986 13.211967 12.210568 9.985352 11.213414 9.590745 10.923245 10.834975 11.946698 6.918739 8.243347 6.686373 6.923517 4.780231 5.519501 2.485110 3.705345 0.000000 7.035694 9.250278 1.015177 10.568834 8.923247 8.225640 7.922649 10.698186 11.369238 8.942191 10.050008 7.081918 6.378496 4.873404 4.561907 4.072292 3.377622 2.672368 2.107956 11.195391 7.965668 8.741195 7.342425 8.919088 7.634880 11.785177 10.293300 10.326144 10.957890 12.382886 11.530403 8.765184 9.986913 8.311241 10.211735 9.947892 11.020510 6.857961 8.167219 6.951014 6.780221 5.511485 4.783942 3.710321 2.476160 1.743873 0.000000 C16H28N2O 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 0 236.18399999999986 AuxInfo=1/0/N:8,9,10,11,15,16,17,18,13,6,12,7,4,5,14,19,3,2,1/E:(1,2,3,4)(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,15.3,16.3/rA:47ONNCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s2;s1s6;s4;s4;s5;s5;s1;s12;s13;s14;s14;s15;s16;s3s17s18;s4;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s15;s16;s17;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6224011 0.1287928 0.1165609 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= 14535 NPrTT= 72114 LenC2= 12208 LenP2D= 37637. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.21D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 234 234 234 234 234 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -809.677046485962 -809.815793748330 -0.138747262369 -810.084384284718 -0.268590536388 -810.085458354494 -0.001074069776 -810.099824142688 -0.014365788194 -810.100428572670 -0.000604429982 -810.100458687297 -0.000030114627 -810.100463466177 -0.000004778879 -810.100499543488 -0.000036077311 -810.100499723383 -0.000000179896 -810.100499902823 -0.000000179440 -810.100500006497 -0.000000103674 -810.100500019680 -0.000000013183 -810.100500020008 -0.000000000327 -810.100500020018 -0.000000000010 -810.100500020038 -0.000000000020 -810.100500020 16 8.057704138475e+02 -4.716904532580e+03 1.684742459109e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255819. IVT= 203560 IEndB= 203560 NGot= 939524096 MDV= 477802766 LenX= 477802766 LenY= 477741809 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= 30381 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= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469065898. 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= 30381 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= 1.26D-14 1.00D-09 XBig12= 2.89D+02 8.50D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 6.51D+01 1.84D+00. 141 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 1.92D-01 4.89D-02. 141 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 4.02D-05 7.72D-04. 61 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 3.50D-09 4.35D-06. 3 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 2.98D-13 5.91D-08. 2 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 2.78D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 630 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.935 -18.923 205.349 -15.300 -10.774 149.027 349.059 -37.987 358.611 -39.209 -29.457 250.992 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3832.500S Tue May 2 22:11:43 2017 -18.74814 -13.99638 -13.97038 -9.93627 -9.93150 -9.92511 -9.92313 -9.92177 -9.90862 -9.88768 -9.88736 -9.88597 -9.88501 -9.88396 -9.88094 -9.87625 -9.87573 -9.87410 -9.87315 -0.91731 -0.82714 -0.82370 -0.74853 -0.70246 -0.69902 -0.67920 -0.65592 -0.63970 -0.61437 -0.61082 -0.60340 -0.55469 -0.54061 -0.53629 -0.53501 -0.50713 -0.47312 -0.46158 -0.45930 -0.43394 -0.43070 -0.42007 -0.40831 -0.39301 -0.38294 -0.37898 -0.37471 -0.37152 -0.36765 -0.35921 -0.35374 -0.34840 -0.34826 -0.33433 -0.33008 -0.32707 -0.32537 -0.31761 -0.31654 -0.30950 -0.29673 -0.29572 -0.28699 -0.28544 -0.27871 -0.27498 -0.27170 -0.25569 -0.24640 -0.20692 -0.19208 -0.15630 -0.14317 -0.01914 -0.00058 0.06359 0.06612 0.07823 0.09254 0.09511 0.10306 0.10676 0.11141 0.11446 0.11653 0.11924 0.12476 0.12711 0.12808 0.13787 0.14032 0.14173 0.14812 0.15036 0.15486 0.16330 0.16817 0.16843 0.17334 0.17525 0.18280 0.18371 0.18389 0.18743 0.19065 0.19331 0.20041 0.20387 0.20547 0.21540 0.22049 0.22342 0.23025 0.23253 0.23718 0.23871 0.25038 0.26054 0.26465 0.27481 0.27690 0.28960 0.29730 0.29991 0.30498 0.30992 0.31431 0.32185 0.33053 0.33470 0.33934 0.34012 0.34946 0.35184 0.35838 0.36332 0.36772 0.37420 0.37867 0.38268 0.38659 0.40053 0.40183 0.40749 0.40822 0.41767 0.42446 0.42853 0.43828 0.44432 0.45194 0.45363 0.45778 0.46099 0.47033 0.47949 0.48796 0.49530 0.50305 0.51107 0.53949 0.54185 0.54519 0.55715 0.57218 0.59703 0.62136 0.64149 0.66265 0.66910 0.68689 0.69456 0.73270 0.75875 0.78406 0.80835 0.81563 0.82017 0.84943 0.88020 0.89757 0.91086 0.91373 0.92108 0.92784 0.94656 0.95165 0.96387 0.96600 0.97257 0.97554 0.99306 1.00881 1.01836 1.03315 1.04101 1.06030 1.06791 1.07469 1.07953 1.09799 1.10257 1.11774 1.12286 1.12895 1.13675 1.14736 1.14867 1.17262 1.17447 1.18181 1.20132 1.21459 1.23484 1.24022 1.25528 1.27069 1.28478 1.32831 1.36597 1.37346 1.42788 1.44180 1.46129 1.47742 1.49676 1.77596 22.32185 22.48478 22.51998 22.54500 22.55201 22.57794 22.59782 22.63092 22.64224 22.64955 22.65619 22.66718 22.67972 22.69485 22.72454 22.80248 31.50331 31.55500 41.54808 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 O N 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 H H H H H H -0.284620 -0.130627 -0.699322 -0.029902 -0.045707 -0.403971 -0.240970 -0.698991 -0.692454 -0.693219 -0.688340 -0.225834 -0.574184 0.486614 -0.439096 -0.371723 -0.409154 -0.413822 0.482183 0.194648 0.201470 0.212650 0.211858 0.199185 0.187918 0.209876 0.205916 0.236217 0.209427 0.201014 0.226325 0.208984 0.208031 0.218248 0.228049 0.206940 0.201180 0.194118 0.187378 0.197257 0.223862 0.221206 0.262986 0.210084 0.209016 0.299304 0.299991 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 O N N C C C C C C C C C C C C C C C C -0.284620 -0.130627 -0.100028 0.164747 0.155763 0.020537 0.146132 -0.046982 -0.055687 -0.057956 -0.052171 0.155663 -0.153065 0.486614 -0.217890 -0.108736 -0.199071 -0.204806 0.482183 0.00000 -1.16379399e-01 6.26270443e-01 3.35855904e-01 2.29935205e+02 -1.89228073e+01 2.05349486e+02 -1.52997389e+01 -1.07737429e+01 1.49027187e+02 -21.4667 -7.7001 -2.8719 -0.0009 -0.0007 -0.0002 3.4411 7.6481 20.3307 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 -17.4000 6.3583 20.1733 33.7264 42.5287 58.9895 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