Gaussian 09 GINC-KIMIK2063 CBGUSER 000195959 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 295.1752095999998 0 1 AuxInfo=1/0/N:22,18,19,16,14,12,8,9,10,11,15,21,17,13,20,1,2,3,7,5,6,4/E:(7,8)(9,10)(16,17,18)/CRV:2.3,3.3,4.3,11.3,12.3,13.3,14.3,22.1/rA:42FFFO1NNNCCCCCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s6s8;s6s9;s5;s6;s7s12;s13;s13;s15;s16;s17s18;s1s2s3s17;s4s7;s21;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s7;s18;s19;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30856.inp" -scrdir="/scratch/" chk=000195959.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000195959 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 19 19 19 16 14 14 14 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 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 21 22 22 22 20 20 20 21 8 9 12 10 11 13 14 21 37 10 23 24 11 25 26 27 28 29 30 14 31 32 15 16 33 34 17 35 18 36 19 20 19 38 39 22 40 41 42 1.3432 1.346 1.3455 1.2192 1.5002 1.4995 1.4978 1.4962 1.4956 1.4154 1.4796 1.4001 1.0113 1.541 1.113 1.1127 1.5425 1.1122 1.1114 1.1138 1.1137 1.1139 1.1141 1.5461 1.112 1.11 1.4154 1.4187 1.1116 1.1178 1.3966 1.0911 1.3895 1.0901 1.3963 1.5105 1.4016 1.0913 1.0878 1.5034 1.1033 1.0968 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 10 10 11 14 14 21 5 5 5 10 10 23 5 5 5 11 11 25 6 6 6 8 8 27 6 6 6 9 9 29 5 5 5 14 14 31 6 6 15 7 7 7 12 12 33 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 1 1 1 2 2 3 4 4 7 21 21 21 40 40 41 5 5 5 6 6 6 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 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 9 12 12 11 13 13 21 37 37 10 23 24 23 24 24 11 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 14 31 32 31 32 32 15 16 16 12 33 34 33 34 34 17 35 35 18 36 36 19 20 20 19 38 38 18 39 39 2 3 17 3 17 17 7 22 22 40 41 42 41 42 42 109.334 111.0012 111.2486 110.9291 118.2328 118.3214 120.6576 117.1291 121.9436 109.2441 108.48 112.9345 109.2846 109.8815 106.9333 109.0642 113.0269 108.5191 109.7689 108.8875 107.4839 109.3184 109.7061 111.1648 109.0896 110.0004 107.5229 109.4079 111.19 109.7143 109.9062 109.0704 107.5103 107.2762 113.5662 109.8074 110.0259 109.721 106.4303 120.6717 120.6464 118.4139 110.7012 109.5442 109.1298 110.4323 110.0386 106.9101 120.0131 119.7953 120.1862 120.4133 120.0065 119.574 121.3939 117.8097 120.7961 121.1149 119.6013 119.2837 118.649 121.7936 119.5573 103.2992 103.3341 116.6351 103.598 114.142 114.2378 120.8258 124.0973 115.0696 109.6717 112.5408 112.4245 106.9439 106.8388 108.1193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 11 11 11 13 13 13 10 10 10 13 13 13 10 10 11 11 21 21 21 37 37 37 14 14 37 37 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 5 5 5 31 31 31 32 32 32 6 6 16 16 6 6 15 15 13 13 35 35 13 13 36 36 15 15 20 20 15 15 15 19 19 19 16 16 38 38 4 4 4 7 7 7 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 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 21 21 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 21 21 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 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 20 20 20 20 20 20 19 19 19 19 22 22 22 22 22 22 10 23 24 10 23 24 11 25 26 11 25 26 14 31 32 14 31 32 8 27 28 8 27 28 9 29 30 9 29 30 15 16 15 16 12 33 34 12 33 34 4 22 4 22 6 27 28 6 27 28 6 27 28 6 29 30 6 29 30 6 29 30 7 33 34 7 33 34 7 33 34 17 35 17 35 18 36 18 36 19 20 19 20 19 38 19 38 18 39 18 39 1 2 3 1 2 3 17 39 17 39 40 41 42 40 41 42 -61.3658 179.5891 61.2385 175.5347 56.4896 -61.8609 61.3151 -61.0776 179.802 -175.7325 61.8748 -57.2456 -83.4754 38.3218 157.3402 154.5344 -83.6683 35.35 -58.5278 -178.1104 63.0981 160.0407 40.4581 -78.3333 58.6403 -62.9441 178.2591 -159.9663 78.4493 -40.3475 161.2535 -24.7868 22.6678 -163.3725 -92.9814 145.0023 28.2698 81.1681 -40.8482 -157.5807 -2.2566 178.6827 -176.1195 4.8198 59.3758 179.3378 -62.9506 177.9201 -62.1179 55.5937 -65.0367 54.9253 172.6369 -59.4868 62.8686 -179.5011 64.8451 -172.7994 -55.1692 -177.7427 -55.3873 62.243 178.88 -59.6257 58.1673 54.8933 176.3876 -65.8194 -61.8801 59.6142 177.4072 173.6939 -5.4599 -0.3982 -179.552 -173.6469 5.445 0.4467 179.5387 0.2891 -179.8889 179.4396 -0.7384 -0.3838 179.7043 -179.4797 0.6085 -0.2119 179.8468 179.9714 0.0301 -179.6511 -59.2003 59.7686 0.1721 120.6228 -120.4083 0.259 -179.7983 -179.8288 0.1138 -0.8133 118.0993 -119.52 178.2127 -62.8748 59.506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 75988 LenC2= 11640 LenP2D= 36513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.16D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 55 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00070 0.00102 0.00261 0.00327 0.00487 0.00572 0.00642 0.00796 0.00867 0.00945 0.01411 0.01711 0.01798 0.01872 0.01950 0.02014 0.02056 0.02131 0.02161 0.02211 0.02538 0.02907 0.03794 0.04153 0.04223 0.04446 0.04669 0.04939 0.05310 0.05368 0.05468 0.05586 0.06017 0.06161 0.06841 0.06886 0.07889 0.08748 0.08922 0.08940 0.09004 0.09104 0.09220 0.09488 0.09967 0.11145 0.11342 0.12347 0.12564 0.12862 0.14755 0.15405 0.15577 0.15742 0.15982 0.16013 0.16088 0.16144 0.16330 0.16416 0.18096 0.21046 0.21188 0.21529 0.21911 0.22449 0.22778 0.23208 0.23459 0.23847 0.23933 0.24803 0.25419 0.25549 0.27153 0.28007 0.28370 0.28385 0.30046 0.30699 0.31016 0.31792 0.31981 0.32131 0.32197 0.32221 0.32317 0.32321 0.32360 0.32380 0.32451 0.32487 0.32561 0.32647 0.33090 0.33362 0.33424 0.33886 0.34036 0.34186 0.34477 0.34656 0.34686 0.35161 0.35431 0.36193 0.40183 0.40638 0.43216 0.44752 0.45271 0.45802 0.46094 0.46335 0.47599 0.51098 0.53412 0.57989 0.92199 RFO step: Lambda=-4.79412959D-08. 1 2 3 0.00493423 0.00003220 0.00000000 0.00003020 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 2.67434 2.68493 2.70112 2.40009 2.80462 2.79668 2.79967 2.80361 2.79282 2.66315 2.78048 2.62291 1.92807 2.90270 2.08570 2.11472 2.91124 2.11604 2.08909 2.07924 2.10302 2.10479 2.08506 2.92916 2.10841 2.09136 2.69751 2.70651 2.08590 2.08478 2.66789 2.06379 2.65701 2.06662 2.66787 2.83615 2.66989 2.06969 2.06530 2.88398 2.08548 2.08558 2.08632 1.90498 1.97101 1.98847 1.97652 2.10479 2.09387 2.11545 2.08184 2.08552 1.92070 1.91533 1.93764 1.90328 1.90877 1.87734 1.93510 1.94871 1.90415 1.89535 1.89336 1.88574 1.94292 1.92218 1.91614 1.90021 1.89725 1.88397 1.93862 1.93864 1.90649 1.90516 1.88179 1.89167 1.93265 1.95935 1.89338 1.89482 1.90838 1.87391 2.11985 2.11745 2.04547 1.96273 1.91488 1.87038 1.91578 1.90888 1.88933 2.10584 2.10885 2.06787 2.11604 2.09873 2.06814 2.12542 2.06966 2.08770 2.11741 2.07874 2.08696 2.05604 2.10964 2.11745 1.85757 1.84047 1.97602 1.83398 1.97399 1.96977 2.12400 2.13710 2.02206 1.90183 1.90532 1.98370 1.86988 1.89942 1.90034 -1.06155 3.12713 1.05415 2.99084 0.89634 -1.17664 1.05590 -1.06008 3.14002 -3.00634 1.16086 -0.92223 -1.41912 0.70182 2.76976 2.67776 -1.48449 0.58345 -0.90325 -3.01265 1.19840 2.72133 0.61193 -1.46021 0.88724 -1.23677 2.96071 -2.73401 1.42517 -0.66054 2.56697 -0.60620 -0.05957 3.05045 -1.52437 2.62135 0.57384 1.58771 -0.54976 -2.59727 -0.01067 3.13843 -3.12269 0.02641 0.98317 3.10541 -1.12957 3.08496 -1.07599 0.97222 -1.14972 0.97252 3.02073 -0.96413 1.17931 -3.05240 1.18300 -2.95675 -0.90527 -3.05471 -0.91127 1.14021 2.98503 -1.16120 0.90922 0.82653 2.96349 -1.24928 -1.21284 0.92412 2.99454 3.09297 -0.08742 -0.01830 3.08450 -3.10338 0.01203 0.00793 3.12334 0.01401 -3.09658 -3.08968 0.08292 0.00732 3.13539 -3.10854 0.01953 0.00145 3.13103 3.11173 -0.04188 -2.71064 -0.59581 1.48339 0.46127 2.57610 -1.62788 -0.01203 -3.14155 -3.14004 0.01362 -1.00768 1.02910 -3.12902 2.12634 -2.12006 0.00500 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 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-0.00003 0.00016 0.00019 0.00017 0.00015 0.00017 0.00015 0.00003 0.00002 0.00003 -0.00023 -0.00024 -0.00023 -0.00007 -0.00005 -0.00005 0.00018 0.00021 0.00020 0.00008 0.00010 -0.00020 -0.00018 -0.00012 -0.00009 -0.00010 0.00004 0.00007 0.00007 0.00012 0.00015 -0.00004 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00009 0.00007 0.00008 0.00010 0.00008 0.00008 0.00006 0.00003 0.00004 -0.00029 -0.00030 -0.00028 -0.00031 -0.00032 -0.00030 -0.00031 -0.00031 -0.00030 0.00005 -0.00006 0.00003 -0.00008 -0.00008 -0.00006 -0.00007 -0.00004 0.00004 -0.00002 0.00015 0.00009 0.00004 0.00006 0.00001 0.00004 -0.00007 -0.00011 -0.00001 -0.00005 0.00000 0.00001 -0.00004 -0.00005 -0.00004 -0.00009 0.00003 0.00007 0.00000 0.00004 0.00016 0.00012 0.00015 0.00013 0.00009 0.00012 -0.00035 0.00029 0.00004 -0.00001 0.00005 0.00006 0.00003 -0.00009 -0.00005 -0.00010 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00003 0.00001 0.00000 -0.00006 0.00009 0.00000 0.00000 0.00012 0.00007 -0.00006 0.00000 -0.00013 -0.00004 0.00008 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00004 -0.00024 -0.00007 0.00038 0.00029 0.00003 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00004 0.00002 0.00010 -0.00003 -0.00002 -0.00006 0.00001 -0.00001 -0.00007 0.00006 0.00001 0.00005 -0.00003 -0.00002 -0.00008 -0.00001 0.00006 0.00003 -0.00002 0.00002 0.00014 -0.00002 -0.00007 0.00000 -0.00006 0.00000 0.00004 0.00001 -0.00005 -0.00009 0.00002 -0.00003 -0.00003 0.00009 0.00004 0.00001 -0.00009 0.00008 0.00001 0.00000 -0.00001 0.00003 -0.00081 0.00077 0.00003 -0.00002 -0.00001 -0.00004 -0.00002 0.00006 0.00006 0.00033 0.00036 -0.00036 -0.00025 -0.00014 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00027 0.00028 0.00023 0.00056 0.00057 0.00052 -0.00033 -0.00030 -0.00027 -0.00051 -0.00048 -0.00045 0.00045 0.00053 0.00047 0.00058 0.00067 0.00061 -0.00048 -0.00054 -0.00056 -0.00180 -0.00185 -0.00187 0.00036 0.00039 0.00033 0.00170 0.00172 0.00166 0.00085 0.00069 -0.00046 -0.00061 -0.00036 -0.00028 -0.00033 -0.00039 -0.00031 -0.00035 -0.00005 -0.00008 -0.00002 -0.00005 0.00015 0.00021 0.00021 0.00016 0.00022 0.00021 0.00016 0.00022 0.00021 0.00004 0.00000 0.00003 0.00003 -0.00001 0.00002 -0.00001 -0.00005 -0.00002 0.00057 0.00052 0.00060 0.00050 0.00045 0.00053 0.00054 0.00049 0.00057 -0.00058 -0.00063 -0.00044 -0.00048 0.00037 0.00032 0.00023 0.00018 0.00032 0.00061 0.00037 0.00065 0.00011 0.00000 0.00016 0.00005 0.00003 0.00011 -0.00029 -0.00021 -0.01396 -0.01380 -0.01456 -0.01367 -0.01350 -0.01426 -0.00024 -0.00033 -0.00014 -0.00022 0.00002 0.00000 0.00000 0.00004 0.00003 0.00003 2.67399 2.68522 2.70116 2.40008 2.80467 2.79674 2.79970 2.80352 2.79277 2.66305 2.78047 2.62291 1.92807 2.90272 2.08570 2.11472 2.91127 2.11603 2.08909 2.07923 2.10302 2.10477 2.08505 2.92913 2.10843 2.09137 2.69745 2.70661 2.08590 2.08478 2.66801 2.06386 2.65695 2.06663 2.66774 2.83611 2.66997 2.06969 2.06526 2.88398 2.08548 2.08558 2.08632 1.90505 1.97096 1.98823 1.97645 2.10517 2.09416 2.11549 2.08181 2.08552 1.92071 1.91534 1.93765 1.90327 1.90873 1.87736 1.93520 1.94869 1.90413 1.89529 1.89337 1.88574 1.94285 1.92224 1.91614 1.90026 1.89722 1.88396 1.93853 1.93864 1.90655 1.90519 1.88177 1.89169 1.93279 1.95933 1.89331 1.89482 1.90833 1.87391 2.11989 2.11746 2.04542 1.96265 1.91491 1.87035 1.91575 1.90897 1.88937 2.10585 2.10876 2.06795 2.11605 2.09872 2.06813 2.12545 2.06885 2.08847 2.11743 2.07872 2.08695 2.05600 2.10962 2.11751 1.85763 1.84081 1.97638 1.83362 1.97374 1.96963 2.12401 2.13709 2.02206 1.90184 1.90531 1.98372 1.86987 1.89942 1.90034 -1.06128 3.12741 1.05439 2.99140 0.89691 -1.17611 1.05557 -1.06038 3.13975 -3.00685 1.16038 -0.92267 -1.41867 0.70235 2.77023 2.67834 -1.48382 0.58406 -0.90373 -3.01319 1.19784 2.71954 0.61008 -1.46208 0.88760 -1.23638 2.96104 -2.73232 1.42689 -0.65887 2.56781 -0.60551 -0.06003 3.04984 -1.52473 2.62107 0.57351 1.58732 -0.55007 -2.59763 -0.01072 3.13835 -3.12271 0.02636 0.98332 3.10562 -1.12936 3.08512 -1.07577 0.97244 -1.14956 0.97274 3.02094 -0.96409 1.17931 -3.05237 1.18303 -2.95676 -0.90526 -3.05472 -0.91132 1.14019 2.98560 -1.16068 0.90982 0.82703 2.96394 -1.24875 -1.21230 0.92461 2.99511 3.09238 -0.08805 -0.01874 3.08401 -3.10301 0.01235 0.00816 3.12352 0.01433 -3.09597 -3.08931 0.08357 0.00743 3.13539 -3.10838 0.01958 0.00148 3.13115 3.11144 -0.04208 -2.72460 -0.60960 1.46884 0.44760 2.56260 -1.64214 -0.01227 3.14130 -3.14017 0.01340 -1.00766 1.02911 -3.12902 2.12639 -2.12003 0.00503 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.034192 0.004934 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -6.108205e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 21 22 22 22 20 20 20 21 8 9 12 10 11 13 14 21 37 10 23 24 11 25 26 27 28 29 30 14 31 32 15 16 33 34 17 35 18 36 19 20 19 38 39 22 40 41 42 1.4152 1.4208 1.4294 1.2701 1.4841 1.4799 1.4815 1.4836 1.4779 1.4093 1.4714 1.388 1.0203 1.536 1.1037 1.1191 1.5406 1.1198 1.1055 1.1003 1.1129 1.1138 1.1034 1.55 1.1157 1.1067 1.4275 1.4322 1.1038 1.1032 1.4118 1.0921 1.406 1.0936 1.4118 1.5008 1.4128 1.0952 1.0929 1.5261 1.1036 1.1036 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 10 10 11 14 14 21 5 5 5 10 10 23 5 5 5 11 11 25 6 6 6 8 8 27 6 6 6 9 9 29 5 5 5 14 14 31 6 6 15 7 7 7 12 12 33 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 1 1 1 2 2 3 4 4 7 21 21 21 40 40 41 5 5 5 6 6 6 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 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 9 12 12 11 13 13 21 37 37 10 23 24 23 24 24 11 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 14 31 32 31 32 32 15 16 16 12 33 34 33 34 34 17 35 35 18 36 36 19 20 20 19 38 38 18 39 39 2 3 17 3 17 17 7 22 22 40 41 42 41 42 42 109.1473 112.9303 113.9309 113.2465 120.5954 119.9699 121.2066 119.2805 119.4915 110.0482 109.7406 111.0185 109.0499 109.3646 107.5634 110.873 111.653 109.0999 108.5955 108.4814 108.0452 111.3213 110.1329 109.7865 108.8737 108.7045 107.9436 111.0746 111.076 109.2337 109.1578 107.8186 108.3849 110.7329 112.2625 108.4826 108.5652 109.3423 107.3673 121.4587 121.321 117.1969 112.4564 109.7148 107.1649 109.766 109.3709 108.2507 120.6555 120.8282 118.4801 121.2399 120.2481 118.4955 121.7775 118.5825 119.6164 121.3184 119.1031 119.574 117.8022 120.8734 121.3207 106.4308 105.4514 113.2174 105.0796 113.1014 112.8598 121.696 122.4471 115.8555 108.9671 109.1671 113.6578 107.1361 108.829 108.8816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 11 11 11 13 13 13 10 10 10 13 13 13 10 10 11 11 21 21 21 37 37 37 14 14 37 37 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 5 5 5 31 31 31 32 32 32 6 6 16 16 6 6 15 15 13 13 35 35 13 13 36 36 15 15 20 20 15 15 15 19 19 19 16 16 38 38 4 4 4 7 7 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 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 21 21 21 21 21 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 21 21 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 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 20 20 20 20 20 20 19 19 19 19 22 22 22 22 22 10 23 24 10 23 24 11 25 26 11 25 26 14 31 32 14 31 32 8 27 28 8 27 28 9 29 30 9 29 30 15 16 15 16 12 33 34 12 33 34 4 22 4 22 6 27 28 6 27 28 6 27 28 6 29 30 6 29 30 6 29 30 7 33 34 7 33 34 7 33 34 17 35 17 35 18 36 18 36 19 20 19 20 19 38 19 38 18 39 18 39 1 2 3 1 2 3 17 39 17 39 40 41 42 40 41 -60.8225 179.1714 60.3986 171.3626 51.3565 -67.4163 60.4987 -60.7383 179.9097 -172.2508 66.5122 -52.8398 -81.3093 40.2112 158.6953 153.4246 -85.0548 33.4293 -51.7522 -172.6119 68.6632 155.9209 35.0612 -83.6637 50.8348 -70.8617 169.6364 -156.6474 81.656 -37.8459 147.0763 -34.7329 -3.413 174.7778 -87.3399 150.1925 32.8784 90.9689 -31.4987 -148.8128 -0.6115 179.8186 -178.9168 1.5133 56.3314 177.9267 -64.7194 176.755 -61.6497 55.7042 -65.8741 55.7212 173.0751 -55.2404 67.5696 -174.8896 67.7808 -169.4091 -51.8683 -175.0219 -52.2118 65.329 171.0295 -66.5318 52.0945 47.3565 169.7953 -71.5785 -69.4907 52.948 171.5743 177.2139 -5.009 -1.0485 176.7286 -177.8105 0.6894 0.4544 178.9543 0.8028 -177.4209 -177.0255 4.7508 0.4192 179.6444 -178.1063 1.1188 0.0831 179.3949 178.2889 -2.3993 -155.3082 -34.1372 84.9922 26.4288 147.5997 -93.2708 -0.6893 180.0022 -179.9108 0.7806 -57.7359 58.9633 -179.2797 121.8305 -121.4704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.1752095999998 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6.480252 4.993707 5.609288 6.836453 2.487615 1.477897 6.239648 2.894562 1.540564 2.473067 0.000000 10.271114 8.798838 9.351799 3.465156 1.481522 4.328369 2.511956 2.472027 2.482715 3.812386 3.832042 0.000000 4.876411 4.238487 4.499480 8.020723 4.305150 1.409278 8.022048 3.781909 3.776807 2.513063 2.500224 5.736369 0.000000 11.204619 9.733243 10.511655 2.823280 2.494689 5.281487 1.471368 3.189870 3.789310 4.435727 4.909546 1.550046 6.663488 0.000000 3.692428 2.834797 3.232326 9.216213 5.180963 2.474560 8.970336 4.967001 4.361622 3.766760 2.894157 6.607236 1.427462 7.591152 0.000000 5.051013 5.036228 5.009804 8.356023 5.209892 2.477054 8.719644 4.320064 4.917681 3.003572 3.823615 6.580713 1.432225 7.408494 2.440848 0.000000 2.435136 2.438127 2.441787 10.475795 6.560978 3.761255 10.342307 6.226073 5.753368 4.937942 4.303716 7.990485 2.466956 8.959895 1.411789 2.802617 0.000000 4.213406 4.810440 4.534965 9.731566 6.581293 3.763287 10.123638 5.726094 6.181555 4.386380 4.970605 7.966485 2.473246 8.802772 2.814671 1.406031 2.418658 0.000000 2.817237 3.676708 3.317969 10.733880 7.188343 4.291936 10.888294 6.572743 6.559747 5.217317 5.191695 8.614598 2.883271 9.524836 2.466881 2.457276 1.411774 1.412847 0.000000 1.415199 1.420802 1.429371 11.716316 7.601924 4.977392 11.386909 7.470567 6.636222 6.245138 5.184749 8.999042 3.826802 10.004938 2.504603 4.302860 1.500824 3.799194 2.517893 0.000000 13.310527 11.985116 12.523735 1.270073 4.558298 7.202817 1.387982 4.793164 5.772200 6.229527 7.038552 3.323616 8.556088 2.491522 9.637775 9.068862 10.963684 10.468243 11.365215 12.109287 0.000000 14.776238 13.405492 13.908206 2.453990 5.978794 8.671982 2.470454 6.282813 7.093775 7.741568 8.438161 4.636843 10.033356 3.854318 11.093710 10.551237 12.428928 11.948411 12.845788 13.549917 1.526139 0.000000 9.440683 8.439701 8.972124 3.515238 2.127764 3.436610 3.972629 1.103707 3.380060 2.164319 3.899028 2.663770 4.630140 2.842028 5.872057 4.979063 7.082183 6.364933 7.320706 8.370702 4.186797 5.700469 0.000000 8.797249 7.867479 7.991840 4.297835 2.155541 2.795967 4.772943 1.119062 2.687806 2.179826 3.297994 2.814824 3.959653 3.779899 5.179414 4.351787 6.368429 5.722389 6.625253 7.637433 4.939777 6.342562 1.793290 0.000000 8.149656 6.787145 6.879236 5.769957 2.160328 2.796709 5.309619 2.699320 1.119759 3.300525 2.174257 2.830881 3.957770 4.316290 4.586864 4.963991 5.895013 6.192421 6.613420 6.799984 5.923272 7.171693 3.708149 2.485076 0.000000 8.389519 6.648958 7.235410 6.122956 2.117318 3.427850 4.988134 3.377569 1.105497 3.877630 2.162223 2.680017 4.620430 3.917491 4.957097 5.867898 6.342117 7.069882 7.298740 7.031734 5.968067 7.175128 4.221543 3.699988 1.800806 0.000000 7.351156 6.784983 7.155117 5.893438 3.419433 2.129658 6.411285 2.159509 3.856634 1.100285 3.416803 4.618022 2.672374 5.156644 4.068041 2.588880 5.018717 3.926187 4.992292 6.443212 6.658165 8.157579 2.492631 2.466106 4.076118 4.903082 0.000000 7.376874 6.378811 7.271430 5.880259 2.750981 2.134805 5.801123 2.166629 3.333316 1.112871 2.806618 4.069443 2.988618 4.380153 4.043245 3.529277 5.190366 4.799141 5.531456 6.416995 6.372311 7.895017 2.457027 3.092061 4.024035 4.144650 1.789856 0.000000 6.489171 4.816919 5.871701 7.157367 2.798254 2.146772 6.329802 3.389162 2.177180 2.842647 1.113806 4.120371 2.978467 4.935131 3.150241 4.312970 4.516891 5.382628 5.494667 5.264453 7.265759 8.669925 4.220296 4.057298 3.090371 2.438502 3.848660 2.725180 0.000000 5.957619 4.397428 4.790738 7.727129 3.419882 2.115645 7.091845 3.847795 2.151990 3.409898 1.103368 4.625136 2.654429 5.833892 2.589968 4.031188 3.911695 4.977764 4.956130 4.583508 7.895889 9.240469 4.903929 4.036071 2.418571 2.500027 4.220601 3.824303 1.798109 0.000000 10.693141 9.360773 9.676317 2.989470 2.166151 4.667867 2.665844 2.634659 2.987954 4.129120 4.376290 1.115725 6.033748 2.179157 7.006078 6.728623 8.342420 8.111945 8.856107 9.417276 3.028935 4.272311 2.772291 2.541302 2.921990 3.345351 4.746555 4.608956 4.879819 5.080662 0.000000 10.466304 8.828348 9.396394 4.262368 2.111696 4.813925 2.843959 3.384419 2.545499 4.579328 3.997678 1.106702 6.196626 2.182608 6.876128 7.194750 8.278221 8.540462 9.045217 9.141912 3.847937 4.937830 3.729127 3.661981 2.885934 2.281653 5.478493 4.807097 4.228313 4.615147 1.790749 0.000000 11.104888 9.507190 10.499584 3.815427 2.800761 5.467859 2.116382 3.724470 3.964793 4.711747 4.926178 2.185923 6.813451 1.103810 7.602376 7.671085 8.977255 9.029657 9.641644 9.925322 3.346362 4.552543 3.465399 4.497481 4.708226 3.893372 5.542894 4.428575 4.710076 5.851653 3.090653 2.471005 0.000000 11.079894 9.778387 10.554471 2.474050 2.680835 5.118389 2.083296 2.853581 4.138777 4.019641 5.049348 2.180392 6.434055 1.103217 7.493966 6.998574 8.804344 8.385725 9.225167 9.954676 2.597949 4.079683 2.165079 3.515039 4.651776 4.510783 4.570763 3.915186 5.088206 6.061354 2.581561 3.087661 1.788357 0.000000 3.992518 2.484072 3.267933 9.286169 5.015277 2.736986 8.769743 5.120525 4.032461 4.092537 2.558202 6.389573 2.197309 7.398884 1.092111 3.444761 2.157848 3.905330 3.438616 2.676284 9.566337 10.986221 6.070868 5.416542 4.372286 4.404283 4.638066 4.262249 2.631815 2.049168 6.897762 6.496531 7.300912 7.446352 0.000000 6.111559 6.107891 6.062701 7.677026 5.055080 2.728084 8.293976 3.917403 5.026631 2.739842 4.196765 6.322059 2.196651 7.053577 3.442252 1.093610 3.895602 2.154089 3.433157 5.395640 8.497778 9.966560 4.411144 3.867173 5.018618 6.066549 1.974888 3.369804 4.742228 4.592446 6.356276 7.066826 7.430017 6.525671 4.369319 0.000000 13.153234 11.543127 12.300618 3.227500 4.408121 7.296334 1.020292 5.232891 5.424076 6.562070 6.732964 3.074639 8.699679 2.162031 9.546629 9.497169 10.941442 10.894588 11.579944 11.900260 2.088495 2.601644 4.889038 5.609010 5.796528 5.237478 7.272802 6.531554 6.748609 7.521461 3.335781 3.050857 2.404825 2.963022 9.244314 9.141985 0.000000 4.872804 5.776946 5.372458 10.124980 7.338896 4.636771 10.727923 6.331139 7.060117 5.038159 5.938854 8.675845 3.456800 9.449382 3.909830 2.162045 3.415818 1.095230 2.173266 4.686562 10.958320 12.425355 6.853684 6.259308 7.017253 8.002392 4.376100 5.460251 6.371960 6.003260 8.740107 9.328696 9.739516 8.938880 5.000507 2.460556 11.551503 0.000000 2.498222 4.015723 3.438342 11.785258 8.281180 5.384805 11.977293 7.649639 7.633520 6.284900 6.255439 9.706565 3.976163 10.612645 3.456713 3.451281 2.184276 2.189963 1.092911 2.739336 12.440096 13.920706 8.375526 7.678757 7.663327 8.348393 6.002652 6.569173 6.526017 5.960541 9.936026 10.129743 10.720721 10.296990 4.334926 4.335925 12.672068 2.521624 0.000000 15.424554 14.117643 14.671653 2.762133 6.703091 9.314425 3.197682 6.865651 7.920309 8.262149 9.187579 5.457716 10.645622 4.492979 11.762491 11.071192 13.073251 12.456727 13.417942 14.243152 2.154494 1.103589 6.144328 6.971687 8.043243 8.063736 8.590558 8.348480 9.376885 10.048990 5.126617 5.866303 5.135396 4.507713 11.709186 10.420088 3.382308 12.870673 14.481605 0.000000 15.025708 13.712452 14.042265 2.772683 6.325319 8.918272 3.197708 6.554281 7.321720 8.061174 8.718830 4.969683 10.257607 4.492425 11.333973 10.732471 12.647074 12.113783 13.030153 13.778264 2.157108 1.103639 6.055653 6.424357 7.229967 7.439930 8.421784 8.355024 9.076456 9.447066 4.381033 5.240178 5.309806 4.727800 11.258515 10.124122 3.367818 12.562263 14.094380 1.775854 0.000000 15.115587 13.612494 14.198796 3.371121 6.274501 9.091184 2.585423 6.806938 7.304501 8.251629 8.687307 4.864052 10.483370 4.056791 11.449244 11.121600 12.819313 12.526673 13.339971 13.859432 2.213639 1.104031 6.310419 6.942694 7.447850 7.218363 8.781328 8.340960 8.840222 9.451881 4.662255 4.940086 4.548969 4.508259 11.239684 10.618277 2.266956 13.073948 14.426337 1.795343 1.795973 0.000000 0.9025731 0.0769072 0.0727736 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= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14878 NPrTT= 75988 LenC2= 11621 LenP2D= 36411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.37D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 237 237 238 238 238 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1120.84286965788 -1120.84312718620 -0.000257528323 -1121.11453410851 -0.271406922307 -1121.03896214880 0.075571959705 -1121.22710997900 -0.188147830200 -1121.23948374646 -0.012373767456 -1121.24030145465 -0.000817708195 -1121.24054106926 -0.000239614609 -1121.24054833069 -0.000007261423 -1121.24043905531 0.000109275371 -1121.24044025156 -0.000001196243 -1121.24044032080 -0.000000069247 -1121.24044233072 -0.000002009917 -1121.24044241784 -0.000000087122 -1121.24044242367 -0.000000005828 -1121.24044242392 -0.000000000247 -1121.24044242395 -0.000000000034 -1121.24044242400 -0.000000000046 -1121.24044242 18 1.116845913267e+03 -6.162789879246e+03 2.156804948982e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224554 IEndB= 224554 NGot= 402653184 MDV= 402513131 LenX= 402513131 LenY= 402445090 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.23218963e+00 -2.04645579e-01 5.99572430e-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 9 9 9 8 7 7 7 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 0.058258081 0.032489962 -0.026579715 -0.016239450 0.008776808 0.072738732 -0.019424282 -0.067280875 -0.027446785 0.025418428 0.038489576 -0.053100973 0.001333140 -0.015935420 -0.011776691 -0.002955448 0.008951740 0.014207650 0.007143630 0.009669320 -0.005269411 -0.003049234 0.008943694 0.009034163 0.000413960 0.007159870 0.009610052 0.000430450 -0.003318973 -0.009905228 0.002627584 -0.008191543 -0.007341896 0.003679180 0.009596231 0.008100298 -0.011872258 -0.007657659 -0.003170642 -0.006706756 0.001201014 -0.000699709 -0.004371788 -0.003294226 0.003624712 -0.006653757 0.002757143 -0.001009347 0.010787354 -0.005630657 0.004844565 0.005185694 0.007142151 -0.004660571 0.010257208 0.004884859 -0.004559783 -0.024717681 0.025413611 -0.018102787 -0.012196994 -0.031210046 0.052495000 -0.016100345 -0.002533374 -0.007624428 0.004344200 -0.002915914 0.000776716 0.001416567 -0.003581513 -0.000149028 0.000358000 0.000409392 -0.003549428 0.000275206 0.002663957 -0.002018436 -0.004919883 -0.006283085 0.005821938 0.000212182 -0.001874533 0.000252974 -0.000832477 0.000662616 -0.001720715 -0.008617054 0.004224814 -0.001885548 0.000717258 0.001683342 -0.002122000 0.002061556 0.002816998 0.000921863 0.000691877 -0.003335644 -0.003839296 -0.004560348 -0.009124354 0.003418899 0.003999956 0.000022846 0.000319258 0.002037752 0.001742527 -0.001213721 -0.006658274 -0.004536761 0.004410093 0.000345750 0.002126435 -0.001576433 0.004516653 -0.001319710 0.000850364 0.002668124 0.000746166 0.000327130 0.001674595 -0.005705578 0.002066707 -0.000978356 0.001154794 0.005501457 0.072738732 0.015477418 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1121.26881268084 -1121.26885861230 -0.000045931455 -1121.26885851340 0.000000098902 -1121.26885891550 -0.000000402107 -1121.26885894436 -0.000000028853 -1121.26885896096 -0.000000016607 -1121.26885896116 -0.000000000200 -1121.26885896116 0.000000000003 -1121.26885896119 -0.000000000035 -1121.26885896 9 1.115983673551e+03 -6.137912910754e+03 2.144985351714e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224554 IEndB= 224554 NGot= 402653184 MDV= 402513131 LenX= 402513131 LenY= 402445090 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 -24.295455 -24.294250 -24.287267 -18.732639 -14.034399 -14.027040 -14.002759 -10.141648 -10.005447 -9.960046 -9.939589 -9.939110 -9.938843 -9.937626 -9.933801 -9.930563 -9.928941 -9.917544 -9.917189 -9.914754 -9.913490 -9.908101 -1.176066 -1.103069 -1.094500 -0.946592 -0.885173 -0.852551 -0.841573 -0.790108 -0.722112 -0.710836 -0.706509 -0.690222 -0.664119 -0.634236 -0.624808 -0.599564 -0.577362 -0.556228 -0.553177 -0.538231 -0.520390 -0.503788 -0.502519 -0.498644 -0.467037 -0.459223 -0.450840 -0.441216 -0.433489 -0.426179 -0.423990 -0.412151 -0.403702 -0.401395 -0.395922 -0.390090 -0.382863 -0.378755 -0.377646 -0.364946 -0.359634 -0.353202 -0.352147 -0.348639 -0.347347 -0.342063 -0.335979 -0.332892 -0.330176 -0.328995 -0.323616 -0.320258 -0.314981 -0.307501 -0.297911 -0.264410 -0.240976 -0.223830 -0.204680 -0.181168 -0.175905 -0.065552 -0.037125 -0.024443 0.039367 0.041103 0.051136 0.052677 0.063372 0.070737 0.082722 0.088600 0.092055 0.094248 0.099514 0.112355 0.116470 0.119170 0.125791 0.127797 0.130922 0.134632 0.141024 0.143421 0.148980 0.151918 0.158171 0.160031 0.166220 0.171292 0.177640 0.180986 0.187201 0.193182 0.194178 0.198089 0.208063 0.208476 0.212335 0.221105 0.231935 0.239164 0.245155 0.246699 0.256569 0.261594 0.264625 0.271975 0.281715 0.291818 0.301739 0.307199 0.309371 0.316528 0.320623 0.324334 0.326190 0.329341 0.338472 0.342878 0.350289 0.367053 0.368591 0.370915 0.377398 0.379117 0.384649 0.393912 0.396662 0.405991 0.408322 0.409931 0.423075 0.431974 0.433607 0.449351 0.453258 0.457562 0.466628 0.484881 0.495895 0.501531 0.505774 0.516625 0.530140 0.567784 0.572018 0.579624 0.595130 0.614561 0.630515 0.636089 0.646833 0.658263 0.675068 0.690523 0.709093 0.738207 0.751367 0.763193 0.771360 0.782762 0.796875 0.806944 0.816863 0.824828 0.832590 0.867311 0.878435 0.884778 0.888541 0.908040 0.917773 0.927880 0.933453 0.945117 0.957944 0.965138 0.970345 0.990650 1.002030 1.012734 1.018653 1.027678 1.036518 1.051477 1.054030 1.063105 1.085720 1.091182 1.097006 1.108738 1.116038 1.122419 1.131371 1.134666 1.146899 1.157705 1.170373 1.203479 1.212026 1.244484 1.261538 1.273016 1.295259 1.331457 1.346116 1.445966 1.469015 1.508727 1.557358 1.571437 1.687375 1.808327 1.857255 2.179393 22.244228 22.389966 22.420427 22.490743 22.537907 22.553928 22.555268 22.575860 22.600962 22.604946 22.636382 22.646603 22.668064 22.710667 22.774637 31.462594 31.527994 31.557694 41.549759 52.919340 52.940917 53.067464 37.166723 37.166880 37.167249 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13102 0.86124 1.03025 0.91147 1.17197 1.33214 1.40692 0.36207 0.45585 0.50426 1.13102 0.86125 1.02952 0.91409 1.39295 1.39996 1.11714 0.49422 0.49457 0.33937 1.13104 0.86125 1.03079 0.91345 1.39096 1.14375 1.37001 0.49265 0.35369 0.48257 1.13252 0.85922 0.97172 0.85948 1.22954 1.03457 1.11458 0.39804 0.34302 0.33385 1.15939 0.83090 0.82980 0.75235 0.89650 0.98732 1.12983 0.06038 0.14699 0.29198 1.15915 0.83110 0.81119 0.74091 0.93719 1.01120 1.12847 0.08780 0.17723 0.29704 1.15919 0.83117 0.82785 0.69020 0.98168 1.11269 1.00998 0.17959 0.39404 0.17196 1.17431 0.81416 0.73143 0.63306 0.90231 0.88566 0.85118 0.08988 0.14663 0.13529 1.17433 0.81415 0.73085 0.63961 0.83550 0.85385 0.94414 0.05193 0.12720 0.20535 1.17430 0.81416 0.73175 0.64113 0.83041 0.85557 0.95568 0.05130 0.12821 0.19822 1.17429 0.81418 0.73068 0.64625 0.91201 0.86317 0.86885 0.09775 0.12960 0.15803 1.17436 0.81419 0.73612 0.61693 0.79536 0.89103 0.94030 0.01442 0.12707 0.20675 1.17440 0.81406 0.76716 0.29693 0.84585 0.85074 0.87283 -0.12096 0.03663 -0.04057 1.17432 0.81422 0.73417 0.62969 0.75913 0.92745 0.94680 0.03249 0.16040 0.22370 1.17428 0.81399 0.74148 0.59359 0.90089 0.85925 0.88166 0.05001 0.25997 0.21520 1.17434 0.81411 0.74959 0.53857 0.93158 0.84482 0.84926 0.13049 0.18808 0.15934 1.17429 0.81399 0.75388 0.41259 0.89736 0.85991 0.87275 -0.16256 0.05818 0.00984 1.17441 0.81411 0.75557 0.52551 0.91388 0.83022 0.86185 -0.03852 0.19846 0.17536 1.17434 0.81409 0.74826 0.56450 0.94920 0.82731 0.84920 0.17623 0.16267 0.13023 1.17491 0.81365 0.81402 0.38099 0.79805 0.73252 0.74468 0.10553 0.09332 0.10054 1.17460 0.81424 0.79596 0.22478 0.88818 0.76334 0.81484 0.07732 0.12983 0.06797 1.17420 0.81434 0.72695 0.70886 0.87306 0.92878 0.93461 0.15642 0.22803 0.22528 0.51517 0.26011 0.50924 0.29264 0.50960 0.30165 0.51549 0.27202 0.51770 0.27593 0.51051 0.26681 0.51046 0.27222 0.51531 0.26583 0.51117 0.26432 0.51670 0.28626 0.51369 0.25393 0.51038 0.23858 0.51462 0.22313 0.51715 0.25645 0.49715 0.20441 0.51560 0.25423 0.51226 0.22483 0.50374 0.24023 0.50409 0.24248 0.51077 0.28034 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 F F F O N N N 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 -0.167202 -0.174082 -0.170179 -0.276539 -0.085435 -0.181274 -0.358363 -0.363916 -0.376921 -0.380737 -0.394789 -0.316514 0.502917 -0.402354 -0.490333 -0.380177 0.309758 -0.210853 -0.396034 0.241794 0.248942 -0.770518 0.224722 0.198112 0.188756 0.212497 0.206374 0.222677 0.217320 0.218860 0.224512 0.197036 0.232376 0.251048 0.262253 0.226401 0.298437 0.230164 0.262911 0.256034 0.253429 0.208890 0.00000 -2.57018742e+00 -3.83190858e-01 4.60512448e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.5328 -0.9740 1.1705 6.7079 -136.9078 -127.5058 -131.1273 21.7987 -27.4974 -4.4080 -5.0609 4.3412 0.7196 21.7987 -27.4974 -4.4080 -319.4302 -60.6047 -66.5599 16.7608 -70.9693 21.1976 14.3482 -21.0100 -27.1429 -16.5913 -14250.6826 -839.4844 -885.9874 639.7044 -1201.1896 -127.0826 197.7060 -346.8959 206.4323 -2744.6053 -2768.5416 -257.6499 70.4927 -136.8107 36.0083 0 -1121.268859 4.307E-9 6.722E-6 -3.7626301,3.2275965,0.5350336,16.2067954,-20.4436166,-3.2772187 C01 [X(C15H20F3N3O1)] -2.5701874 -0.3831909 0.4605124 @ 0.000014979 -0.000005110 -0.000010736 0.000000268 -0.000004295 -0.000028201 -0.000014531 -0.000010771 -0.000004908 -0.000002249 0.000004615 0.000007865 0.000000300 -0.000002085 -0.000002080 0.000001716 0.000002215 0.000006854 0.000001334 -0.000004707 -0.000000008 -0.000003667 0.000007288 0.000002725 -0.000000312 -0.000003710 -0.000001381 -0.000001818 0.000002266 0.000001468 0.000001245 -0.000008426 -0.000004260 -0.000002895 -0.000001177 -0.000001348 -0.000001883 0.000000261 -0.000008188 -0.000000580 -0.000002383 0.000001879 0.000009110 -0.000016529 -0.000012750 -0.000003470 0.000002618 0.000005908 -0.000001545 0.000019064 0.000024183 0.000002816 -0.000000169 0.000001773 0.000000276 0.000002339 -0.000007543 -0.000004352 -0.000021259 0.000000915 0.000000909 0.000006715 0.000003690 0.000003321 0.000004658 0.000001744 0.000002550 0.000006149 0.000004671 0.000000179 0.000007688 0.000001449 -0.000000204 0.000001511 -0.000008478 0.000002158 -0.000007683 -0.000008825 0.000000347 0.000005344 0.000006753 -0.000001163 -0.000002932 0.000006723 0.000000348 -0.000009134 -0.000004088 0.000001618 -0.000004709 -0.000007890 -0.000000168 0.000003873 -0.000003767 -0.000000232 -0.000003326 -0.000005877 0.000001453 -0.000009172 0.000001932 -0.000000387 -0.000000113 0.000006576 0.000000160 -0.000000928 0.000003512 -0.000001438 0.000009840 0.000007401 0.000001395 -0.000003169 -0.000000181 -0.000000940 0.000010240 0.000008032 -0.000001158 0.000009477 0.000008053 -0.000000382 0.000005658 0.000006553 -0.000001181 0.000009297 -0.000000424 -0.000001926 0.000000667 0.000000274 295.1752095999998 AuxInfo=1/0/N:22,18,19,16,14,12,8,9,10,11,15,21,17,13,20,1,2,3,7,5,6,4/E:(7,8)(9,10)(16,17,18)/CRV:2.3,3.3,4.3,11.3,12.3,13.3,14.3,22.1/rA:42FFFO1NNNCCCCCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s6s8;s6s9;s5;s6;s7s12;s13;s13;s15;s16;s17s18;s1s2s3s17;s4s7;s21;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s7;s18;s19;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000195959 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H20F3N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 295.1752095999998 0 1 AuxInfo=1/0/N:22,18,19,16,14,12,8,9,10,11,15,21,17,13,20,1,2,3,7,5,6,4/E:(7,8)(9,10)(16,17,18)/CRV:2.3,3.3,4.3,11.3,12.3,13.3,14.3,22.1/rA:42FFFO1NNNCCCCCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s6s8;s6s9;s5;s6;s7s12;s13;s13;s15;s16;s17s18;s1s2s3s17;s4s7;s21;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s7;s18;s19;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22213.inp" -scrdir="/scratch/" chk=000195959-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 000195959 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 19 19 19 16 14 14 14 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 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000360 0.000069 0.106012 0.026418 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.876932e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1755.6750631348 260 608 260 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.1752095999998 AuxInfo=1/0/N:22,18,19,16,14,12,8,9,10,11,15,21,17,13,20,1,2,3,7,5,6,4/E:(7,8)(9,10)(16,17,18)/CRV:2.3,3.3,4.3,11.3,12.3,13.3,14.3,22.1/rA:42FFFO1NNNCCCCCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s6s8;s6s9;s5;s6;s7s12;s13;s13;s15;s16;s17s18;s1s2s3s17;s4s7;s21;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s7;s18;s19;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.271334 0.000000 2.263569 2.262405 0.000000 12.863045 11.724155 12.161656 0.000000 8.841703 7.433328 8.047570 4.422522 0.000000 6.135521 5.127769 5.541016 6.742931 2.897551 0.000000 12.612596 11.125916 11.821297 2.322070 3.800318 6.629430 0.000000 8.608700 7.546801 7.986697 4.255099 1.484139 2.493531 4.413998 0.000000 7.964090 6.445642 6.905662 5.698487 1.479938 2.488959 4.970196 2.415312 0.000000 7.281277 6.382555 6.932019 5.649344 2.474894 1.483605 5.781676 1.536041 2.881041 0.000000 6.480251 4.993707 5.609288 6.836453 2.487616 1.477897 6.239648 2.894561 1.540565 2.473067 0.000000 10.271114 8.798838 9.351799 3.465156 1.481522 4.328369 2.511956 2.472027 2.482715 3.812387 3.832043 0.000000 4.876411 4.238487 4.499480 8.020723 4.305151 1.409279 8.022048 3.781909 3.776808 2.513063 2.500223 5.736369 0.000000 11.204619 9.733244 10.511655 2.823279 2.494689 5.281486 1.471368 3.189870 3.789310 4.435728 4.909547 1.550046 6.663489 0.000000 3.692428 2.834797 3.232326 9.216213 5.180963 2.474561 8.970336 4.967001 4.361623 3.766760 2.894157 6.607237 1.427462 7.591152 0.000000 5.051014 5.036229 5.009804 8.356022 5.209892 2.477054 8.719643 4.320064 4.917681 3.003571 3.823614 6.580712 1.432224 7.408493 2.440848 0.000000 2.435137 2.438128 2.441788 10.475794 6.560978 3.761255 10.342306 6.226072 5.753369 4.937941 4.303716 7.990485 2.466955 8.959895 1.411789 2.802616 0.000000 4.213406 4.810440 4.534965 9.731566 6.581292 3.763287 10.123637 5.726094 6.181555 4.386380 4.970604 7.966485 2.473245 8.802772 2.814670 1.406031 2.418657 0.000000 2.817238 3.676709 3.317970 10.733880 7.188343 4.291936 10.888293 6.572743 6.559748 5.217316 5.191695 8.614598 2.883270 9.524836 2.466881 2.457276 1.411774 1.412846 0.000000 1.415199 1.420803 1.429371 11.716317 7.601924 4.977393 11.386910 7.470568 6.636223 6.245138 5.184749 8.999043 3.826802 10.004939 2.504604 4.302861 1.500825 3.799193 2.517893 0.000000 13.310527 11.985116 12.523735 1.270073 4.558298 7.202817 1.387981 4.793164 5.772200 6.229528 7.038552 3.323616 8.556089 2.491522 9.637775 9.068862 10.963684 10.468242 11.365215 12.109287 0.000000 14.776238 13.405491 13.908206 2.453989 5.978793 8.671981 2.470453 6.282812 7.093774 7.741568 8.438161 4.636842 10.033356 3.854317 11.093709 10.551236 12.428927 11.948410 12.845787 13.549916 1.526138 0.000000 9.440682 8.439701 8.972124 3.515238 2.127764 3.436609 3.972629 1.103707 3.380060 2.164319 3.899028 2.663771 4.630140 2.842028 5.872057 4.979062 7.082182 6.364932 7.320705 8.370702 4.186798 5.700469 0.000000 8.797249 7.867479 7.991840 4.297835 2.155541 2.795967 4.772942 1.119062 2.687806 2.179826 3.297994 2.814824 3.959653 3.779898 5.179414 4.351786 6.368428 5.722389 6.625253 7.637433 4.939777 6.342561 1.793290 0.000000 8.149656 6.787146 6.879236 5.769957 2.160329 2.796709 5.309619 2.699320 1.119759 3.300525 2.174258 2.830881 3.957770 4.316290 4.586864 4.963991 5.895013 6.192421 6.613420 6.799985 5.923271 7.171693 3.708149 2.485076 0.000000 8.389519 6.648958 7.235410 6.122955 2.117317 3.427849 4.988133 3.377568 1.105497 3.877630 2.162224 2.680016 4.620430 3.917491 4.957097 5.867897 6.342117 7.069881 7.298740 7.031734 5.968067 7.175127 4.221543 3.699987 1.800805 0.000000 7.351157 6.784984 7.155117 5.893438 3.419433 2.129658 6.411285 2.159509 3.856635 1.100285 3.416803 4.618023 2.672375 5.156645 4.068041 2.588880 5.018716 3.926187 4.992292 6.443213 6.658165 8.157578 2.492631 2.466105 4.076118 4.903081 0.000000 7.376874 6.378810 7.271430 5.880259 2.750981 2.134804 5.801123 2.166629 3.333316 1.112870 2.806617 4.069443 2.988618 4.380153 4.043244 3.529276 5.190365 4.799140 5.531455 6.416995 6.372311 7.895017 2.457026 3.092060 4.024035 4.144649 1.789855 0.000000 6.489172 4.816920 5.871702 7.157366 2.798254 2.146772 6.329802 3.389161 2.177180 2.842646 1.113805 4.120371 2.978467 4.935131 3.150241 4.312969 4.516892 5.382628 5.494667 5.264454 7.265758 8.669924 4.220295 4.057297 3.090370 2.438501 3.848660 2.725179 0.000000 5.957619 4.397428 4.790737 7.727129 3.419883 2.115646 7.091845 3.847796 2.151991 3.409898 1.103369 4.625136 2.654430 5.833892 2.589968 4.031188 3.911695 4.977764 4.956131 4.583508 7.895890 9.240469 4.903929 4.036072 2.418572 2.500027 4.220602 3.824303 1.798109 0.000000 10.693142 9.360773 9.676318 2.989470 2.166151 4.667867 2.665843 2.634659 2.987954 4.129121 4.376290 1.115725 6.033748 2.179156 7.006079 6.728623 8.342420 8.111945 8.856107 9.417277 3.028934 4.272310 2.772291 2.541302 2.921990 3.345350 4.746555 4.608956 4.879818 5.080662 0.000000 10.466304 8.828348 9.396394 4.262368 2.111696 4.813924 2.843959 3.384418 2.545499 4.579328 3.997678 1.106702 6.196626 2.182608 6.876128 7.194750 8.278221 8.540462 9.045216 9.141912 3.847937 4.937830 3.729127 3.661980 2.885934 2.281652 5.478493 4.807097 4.228313 4.615147 1.790750 0.000000 11.104889 9.507191 10.499584 3.815426 2.800761 5.467859 2.116381 3.724470 3.964794 4.711747 4.926179 2.185923 6.813451 1.103810 7.602377 7.671085 8.977255 9.029656 9.641644 9.925322 3.346361 4.552542 3.465399 4.497480 4.708226 3.893372 5.542894 4.428575 4.710076 5.851653 3.090653 2.471006 0.000000 11.079894 9.778388 10.554472 2.474049 2.680835 5.118389 2.083296 2.853581 4.138777 4.019642 5.049349 2.180393 6.434056 1.103218 7.493967 6.998574 8.804344 8.385725 9.225167 9.954676 2.597949 4.079682 2.165079 3.515039 4.651777 4.510783 4.570763 3.915187 5.088206 6.061355 2.581561 3.087662 1.788357 0.000000 3.992518 2.484072 3.267933 9.286169 5.015277 2.736986 8.769742 5.120525 4.032461 4.092536 2.558201 6.389573 2.197309 7.398884 1.092111 3.444761 2.157848 3.905330 3.438616 2.676284 9.566337 10.986221 6.070868 5.416542 4.372286 4.404283 4.638067 4.262249 2.631815 2.049168 6.897762 6.496531 7.300912 7.446352 0.000000 6.111560 6.107891 6.062701 7.677027 5.055080 2.728084 8.293976 3.917403 5.026632 2.739842 4.196765 6.322059 2.196651 7.053577 3.442251 1.093609 3.895601 2.154088 3.433156 5.395639 8.497778 9.966560 4.411144 3.867173 5.018618 6.066549 1.974888 3.369804 4.742228 4.592447 6.356276 7.066826 7.430017 6.525671 4.369319 0.000000 13.153234 11.543128 12.300618 3.227499 4.408121 7.296334 1.020292 5.232891 5.424076 6.562070 6.732965 3.074639 8.699679 2.162031 9.546629 9.497169 10.941442 10.894588 11.579944 11.900261 2.088494 2.601643 4.889038 5.609010 5.796528 5.237478 7.272802 6.531554 6.748609 7.521462 3.335781 3.050858 2.404825 2.963022 9.244315 9.141985 0.000000 4.872804 5.776946 5.372458 10.124981 7.338897 4.636771 10.727923 6.331140 7.060118 5.038159 5.938853 8.675846 3.456800 9.449382 3.909830 2.162046 3.415817 1.095231 2.173266 4.686561 10.958320 12.425355 6.853684 6.259309 7.017254 8.002393 4.376101 5.460251 6.371960 6.003261 8.740107 9.328696 9.739517 8.938881 5.000507 2.460557 11.551504 0.000000 2.498223 4.015724 3.438343 11.785258 8.281180 5.384805 11.977293 7.649638 7.633520 6.284900 6.255439 9.706565 3.976162 10.612645 3.456713 3.451281 2.184276 2.189963 1.092911 2.739336 12.440096 13.920706 8.375525 7.678757 7.663327 8.348393 6.002652 6.569172 6.526017 5.960541 9.936026 10.129743 10.720721 10.296990 4.334926 4.335924 12.672069 2.521623 0.000000 15.424554 14.117643 14.671653 2.762133 6.703090 9.314424 3.197682 6.865651 7.920309 8.262149 9.187580 5.457716 10.645622 4.492979 11.762491 11.071191 13.073251 12.456726 13.417941 14.243152 2.154494 1.103589 6.144328 6.971686 8.043243 8.063735 8.590557 8.348480 9.376884 10.048990 5.126616 5.866303 5.135395 4.507713 11.709186 10.420088 3.382307 12.870673 14.481605 0.000000 15.025708 13.712452 14.042266 2.772683 6.325319 8.918272 3.197708 6.554282 7.321720 8.061175 8.718831 4.969683 10.257607 4.492425 11.333973 10.732471 12.647074 12.113783 13.030153 13.778265 2.157108 1.103639 6.055654 6.424358 7.229967 7.439930 8.421784 8.355024 9.076456 9.447067 4.381033 5.240179 5.309806 4.727800 11.258515 10.124123 3.367818 12.562264 14.094380 1.775854 0.000000 15.115587 13.612494 14.198796 3.371121 6.274501 9.091183 2.585423 6.806938 7.304500 8.251629 8.687307 4.864051 10.483370 4.056790 11.449244 11.121600 12.819313 12.526673 13.339971 13.859432 2.213638 1.104031 6.310418 6.942694 7.447849 7.218362 8.781328 8.340960 8.840221 9.451881 4.662254 4.940086 4.548968 4.508259 11.239684 10.618277 2.266956 13.073948 14.426336 1.795342 1.795972 0.000000 C15H20F3N3O 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 0 295.1752095999998 AuxInfo=1/0/N:22,18,19,16,14,12,8,9,10,11,15,21,17,13,20,1,2,3,7,5,6,4/E:(7,8)(9,10)(16,17,18)/CRV:2.3,3.3,4.3,11.3,12.3,13.3,14.3,22.1/rA:42FFFO1NNNCCCCCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s6s8;s6s9;s5;s6;s7s12;s13;s13;s15;s16;s17s18;s1s2s3s17;s4s7;s21;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s7;s18;s19;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9025731 0.0769072 0.0727736 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= 14878 NPrTT= 75988 LenC2= 11621 LenP2D= 36411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.37D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 236 237 237 237 238 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1120.85775910797 -1120.12992928198 0.727829825997 -1120.96779516280 -0.837865880827 -1121.19486394379 -0.227068780985 -1121.20517353820 -0.010309594417 -1121.26712782085 -0.061954282648 -1121.26863576389 -0.001507943035 -1121.26882013412 -0.000184370230 -1121.26886873279 -0.000048598678 -1121.26887252629 -0.000003793497 -1121.26883328047 0.000039245820 -1121.26883316391 0.000000116561 -1121.26883351284 -0.000000348933 -1121.26883359938 -0.000000086534 -1121.26883361472 -0.000000015342 -1121.26883361613 -0.000000001406 -1121.26883361627 -0.000000000147 -1121.26883361627 0.000000000003 -1121.26883362 18 1.115983746877e+03 -6.137912902989e+03 2.144985259361e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754061. IVT= 224986 IEndB= 224986 NGot= 939524096 MDV= 363659696 LenX= 363659696 LenY= 363591655 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584541574. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 4.03D+02 1.08D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 1.43D+02 2.46D+00. 126 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 4.33D-01 7.13D-02. 126 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 1.68D-04 1.73D-03. 76 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 2.38D-08 1.39D-05. 7 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 3.43D-12 1.27D-07. 3 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 9.62D-16 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 590 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.704 -10.774 184.931 1.185 3.540 117.397 408.945 -20.471 374.681 0.153 17.240 199.219 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3560.600S Wed Nov 1 06:37:46 2017 -24.29546 -24.29425 -24.28727 -18.73263 -14.03439 -14.02704 -14.00274 -10.14165 -10.00545 -9.96006 -9.93958 -9.93911 -9.93884 -9.93764 -9.93379 -9.93056 -9.92893 -9.91755 -9.91720 -9.91477 -9.91350 -9.90810 -1.17607 -1.10307 -1.09450 -0.94659 -0.88517 -0.85255 -0.84157 -0.79011 -0.72211 -0.71084 -0.70651 -0.69022 -0.66412 -0.63424 -0.62481 -0.59956 -0.57736 -0.55623 -0.55318 -0.53823 -0.52039 -0.50379 -0.50252 -0.49864 -0.46703 -0.45922 -0.45084 -0.44122 -0.43349 -0.42618 -0.42399 -0.41215 -0.40370 -0.40139 -0.39592 -0.39009 -0.38286 -0.37876 -0.37765 -0.36495 -0.35964 -0.35321 -0.35215 -0.34864 -0.34735 -0.34206 -0.33598 -0.33290 -0.33018 -0.32900 -0.32362 -0.32026 -0.31498 -0.30750 -0.29791 -0.26441 -0.24098 -0.22383 -0.20468 -0.18117 -0.17591 -0.06556 -0.03714 -0.02445 0.03937 0.04109 0.05113 0.05267 0.06339 0.07074 0.08273 0.08860 0.09205 0.09426 0.09951 0.11235 0.11647 0.11918 0.12579 0.12781 0.13093 0.13463 0.14103 0.14341 0.14898 0.15191 0.15816 0.16003 0.16620 0.17128 0.17764 0.18098 0.18720 0.19319 0.19418 0.19810 0.20807 0.20848 0.21235 0.22110 0.23194 0.23917 0.24516 0.24666 0.25654 0.26159 0.26462 0.27195 0.28171 0.29182 0.30172 0.30716 0.30938 0.31651 0.32062 0.32434 0.32621 0.32934 0.33852 0.34289 0.35025 0.36705 0.36858 0.37090 0.37742 0.37914 0.38464 0.39390 0.39663 0.40599 0.40831 0.40990 0.42304 0.43197 0.43360 0.44937 0.45326 0.45752 0.46663 0.48487 0.49589 0.50153 0.50577 0.51662 0.53013 0.56779 0.57203 0.57962 0.59512 0.61456 0.63053 0.63611 0.64687 0.65829 0.67511 0.69050 0.70909 0.73822 0.75136 0.76321 0.77134 0.78277 0.79688 0.80694 0.81690 0.82487 0.83260 0.86730 0.87845 0.88480 0.88855 0.90804 0.91778 0.92788 0.93345 0.94510 0.95795 0.96514 0.97035 0.99064 1.00203 1.01272 1.01865 1.02765 1.03646 1.05147 1.05401 1.06312 1.08574 1.09119 1.09701 1.10873 1.11605 1.12243 1.13136 1.13468 1.14690 1.15771 1.17037 1.20348 1.21203 1.24447 1.26156 1.27303 1.29528 1.33146 1.34610 1.44597 1.46901 1.50873 1.55736 1.57144 1.68736 1.80828 1.85723 2.17936 22.24422 22.38997 22.42042 22.49075 22.53791 22.55393 22.55526 22.57586 22.60096 22.60495 22.63639 22.64659 22.66807 22.71066 22.77463 31.46260 31.52801 31.55770 41.54977 52.91933 52.94091 53.06746 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 F F F O N N N 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 -0.167174 -0.174066 -0.170157 -0.276561 -0.085386 -0.181175 -0.358358 -0.363656 -0.377238 -0.380862 -0.394541 -0.316539 0.502828 -0.402369 -0.490081 -0.380196 0.309657 -0.210833 -0.396203 0.241683 0.248966 -0.770577 0.224632 0.198061 0.188813 0.212521 0.206395 0.222708 0.217210 0.218839 0.224548 0.197045 0.232415 0.251007 0.262263 0.226412 0.298431 0.230183 0.262959 0.256037 0.253452 0.208906 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 F F F O N N N C C C C C C C C C C C C C C C -0.167174 -0.174066 -0.170157 -0.276561 -0.085386 -0.181175 -0.059927 0.059037 0.024095 0.048241 0.041508 0.105054 0.502828 0.081052 -0.227818 -0.153784 0.309657 0.019351 -0.133244 0.241683 0.248966 -0.052183 0.00000 2.54808765e+00 -6.71819304e-01 -1.41927728e-01 2.79704236e+02 -1.07742525e+01 1.84931078e+02 1.18498883e+00 3.53977316e+00 1.17396793e+02 -9.3606 -3.7462 -1.1429 -0.0009 -0.0002 0.0007 14.4280 14.8578 16.7251 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.2240 14.3388 16.3814 30.4508 46.7616 59.8709 63.1465 82.7995 106.8086 115.4209 126.6980 151.8642 206.2949 225.6776 245.6510 249.4951 279.9907 293.1177 305.7547 310.2334 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