Gaussian 09 GINC-KIMIK2027 CBGUSER 000210680 EM64L-G09RevD.01 20-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 331.20730959999975 0 1 AuxInfo=1/0/N:23,24,20,19,21,22,17,15,14,13,12,16,18,11,9,8,10,25,1,2,3,6,7,5,4/E:(1,2)(19,20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2/rA:43FFFONN2NC3C3C3C3CCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s8;s4s6s9;s5;s4;s7s12;s8;s9;s11;s11;s16;s14;s15s19;s17;s18s21;s7;s7;s1s2s3s18;s12;s12;s13;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27414.inp" -scrdir="/scratch/" chk=000210680.chk nprocshared=4 mem=7GB #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 000210680 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 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 4 5 5 5 6 7 7 7 8 8 9 9 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 23 23 23 24 24 24 25 25 25 10 12 6 8 11 10 13 23 24 9 14 10 15 16 17 13 26 27 28 29 19 30 20 31 18 32 21 33 22 25 20 34 35 22 36 37 38 39 40 41 42 43 1.3428 1.3447 1.3454 1.3459 1.4802 1.3963 1.4154 1.4278 1.3552 1.4974 1.4922 1.4928 1.4362 1.4085 1.4532 1.4008 1.4048 1.4152 1.5334 1.102 1.1019 1.112 1.1114 1.3856 1.0898 1.3865 1.0896 1.402 1.0946 1.3898 1.0947 1.3956 1.5081 1.4174 1.0918 1.0882 1.403 1.0916 1.0901 1.1024 1.0995 1.1027 1.1025 1.0998 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 6 6 8 5 13 13 23 5 5 9 8 8 10 4 4 6 5 5 16 4 4 4 13 13 26 7 7 7 12 12 28 8 8 19 9 9 20 11 11 18 11 11 21 16 16 22 14 14 20 15 15 19 17 17 22 18 18 21 7 7 7 38 38 39 7 7 7 41 41 42 1 1 1 2 2 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 12 8 11 11 10 23 24 24 9 14 14 10 15 15 6 9 9 16 17 17 13 26 27 26 27 27 12 28 29 28 29 29 19 30 30 20 31 31 18 32 32 21 33 33 22 25 25 20 34 34 19 35 35 22 36 36 21 37 37 38 39 40 39 40 40 41 42 43 42 43 43 2 3 18 3 18 18 116.168 110.5911 118.8919 130.517 106.7209 111.0208 111.0015 110.5136 106.755 132.7489 120.4925 104.4673 120.7025 134.8297 126.219 122.3159 111.465 120.3726 119.65 119.9771 101.7263 108.7273 108.3022 113.4485 113.9035 110.1886 106.3885 114.2558 111.1859 109.9103 109.4171 105.6646 117.5658 120.9718 121.4624 118.2141 119.8171 121.9687 119.2828 120.6231 120.0933 119.5713 119.9656 120.4625 121.0645 117.8625 121.0722 122.0383 119.448 118.5137 120.9856 120.1834 118.831 120.928 119.6572 119.4147 119.172 121.5595 119.2685 109.0319 115.0807 108.8072 108.5989 106.8046 108.2058 108.6437 115.0069 109.3813 108.2719 106.9867 108.2572 103.5149 103.4024 116.4369 103.7182 114.1025 114.1338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 10 10 10 8 11 6 6 11 11 6 6 8 8 5 5 23 23 23 24 24 24 13 13 13 24 24 24 13 13 13 23 23 23 5 5 14 14 5 5 9 9 8 8 15 15 8 8 10 10 5 5 17 17 5 5 16 16 4 4 4 26 26 26 27 27 27 8 8 30 30 9 9 31 31 11 11 32 32 11 11 33 33 16 16 25 25 16 16 16 22 22 22 14 14 34 34 17 17 36 36 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 10 10 12 12 12 6 6 8 8 8 8 11 11 11 11 10 10 13 13 13 13 13 13 23 23 23 23 23 23 24 24 24 24 24 24 9 9 9 9 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 13 13 13 13 13 13 13 13 13 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 25 25 25 25 25 25 20 20 20 20 22 22 22 22 6 9 13 26 27 10 10 9 14 9 14 16 17 16 17 4 9 12 28 29 12 28 29 38 39 40 38 39 40 41 42 43 41 42 43 10 15 10 15 19 30 19 30 4 6 4 6 20 31 20 31 18 32 18 32 21 33 21 33 7 28 29 7 28 29 7 28 29 20 34 20 34 19 35 19 35 22 25 22 25 22 36 22 36 21 37 21 37 1 2 3 1 2 3 15 35 15 35 18 37 18 37 -0.6276 179.5244 -178.5492 -58.5826 61.1499 0.2915 -179.7861 -0.2044 179.0868 179.8849 -0.8239 167.1909 -12.6079 -12.9046 167.2965 179.8725 -0.2655 -144.1244 94.4186 -25.0707 92.5326 -28.9244 -148.4137 61.2308 -61.042 177.3701 -175.1466 62.5806 -59.0073 -173.1488 65.3516 -56.6909 63.2174 -58.2821 179.6753 0.0403 179.8123 -179.3556 0.4163 -179.5306 0.4161 -0.3182 179.6284 -179.9903 0.1414 0.2862 -179.5821 -0.2088 179.8385 179.4798 -0.4729 179.4329 -0.889 -0.7689 178.9092 -179.8057 0.4702 0.3946 -179.3295 -169.9182 -45.7273 69.8774 73.5011 -162.3079 -46.7032 -53.6349 70.556 -173.8393 0.0327 -179.986 -179.9136 0.0676 -0.0778 179.9773 179.8739 -0.0711 0.6136 -179.7042 -179.0663 0.6159 0.1501 -179.9294 179.8728 -0.2067 -0.0766 179.812 -179.7486 0.14 177.3024 -62.1431 56.877 -3.0154 117.5391 -123.4407 0.1711 -179.8833 -179.8104 0.1353 -0.3098 179.799 179.7695 -0.1217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 89832 LenC2= 13629 LenP2D= 42064. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.60D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00176 0.00414 0.00458 0.00487 0.00588 0.00599 0.01245 0.01543 0.01574 0.01705 0.01727 0.01834 0.01892 0.01967 0.01988 0.02027 0.02049 0.02051 0.02078 0.02114 0.02120 0.02147 0.02155 0.02180 0.02251 0.02311 0.02494 0.03172 0.03749 0.05023 0.05389 0.05450 0.05589 0.06843 0.06865 0.07217 0.07298 0.08848 0.10178 0.11025 0.11497 0.12384 0.12890 0.14158 0.15074 0.15835 0.15982 0.15990 0.15999 0.16000 0.16003 0.16006 0.16028 0.16031 0.16069 0.16145 0.16177 0.18181 0.19085 0.20836 0.21888 0.22011 0.22215 0.22605 0.22799 0.23082 0.23874 0.24144 0.24291 0.24690 0.25011 0.25151 0.25827 0.26059 0.27112 0.27775 0.29127 0.31853 0.32395 0.32439 0.32878 0.33236 0.33388 0.33399 0.33447 0.33455 0.33512 0.33543 0.33711 0.33784 0.34215 0.34599 0.34611 0.34638 0.34701 0.34859 0.34924 0.35016 0.35121 0.35671 0.35903 0.37852 0.39696 0.40978 0.41450 0.41688 0.42041 0.42526 0.42835 0.43996 0.45010 0.45603 0.45836 0.46399 0.46853 0.47185 0.48178 0.49789 0.52035 0.55507 0.56637 0.63217 RFO step: Lambda=-5.19063028D-08. 1 2 3 0.00166627 0.00000155 0.00000000 0.00000100 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 2.67608 2.69581 2.68013 2.59179 2.81631 2.68931 2.66214 2.67861 2.54768 2.79808 2.79090 2.79234 2.71224 2.68062 2.72925 2.67151 2.67635 2.68611 2.89744 2.08662 2.08981 2.11219 2.08766 2.66195 2.06318 2.65839 2.06759 2.66695 2.06110 2.65984 2.06351 2.67058 2.83738 2.69509 2.07047 2.06890 2.66864 2.06858 2.06660 2.08643 2.11563 2.08803 2.08715 2.11613 2.08551 2.02783 1.93952 2.05328 2.29033 1.83402 1.97555 1.97553 1.95349 1.85487 2.32391 2.10324 1.82964 2.11681 2.33643 2.15744 2.15933 1.96641 2.11574 2.08108 2.08613 1.84925 1.91133 1.89493 1.94362 1.96842 1.89493 1.92635 1.96835 1.90069 1.90758 1.89053 1.86795 2.04951 2.14387 2.08938 2.06124 2.09954 2.12236 2.08552 2.11455 2.08247 2.09439 2.06999 2.11880 2.11933 2.07683 2.08593 2.13212 2.07207 2.07899 2.10286 2.09667 2.08359 2.11186 2.08336 2.08795 2.06844 2.10300 2.11173 1.91719 1.98245 1.91005 1.88762 1.88259 1.88111 1.91198 1.97158 1.92945 1.88659 1.87779 1.88358 1.84072 1.86092 1.96858 1.84129 1.97136 1.97019 -0.00752 3.13452 -3.12089 -1.02277 1.04357 0.02348 -3.12841 -0.02348 3.06463 3.13025 -0.06483 2.76695 -0.35136 -0.38741 2.77746 3.12775 -0.01425 -2.63843 1.50561 -0.56522 1.39821 -0.74093 -2.81176 0.97923 -1.13725 3.04297 -3.04612 1.12058 -0.98238 -3.02674 1.15235 -0.96032 0.99861 -1.10549 3.06503 0.01382 3.13240 -3.08249 0.03609 -3.11212 -0.00212 -0.03013 3.07988 -3.14157 0.00042 0.02730 -3.11389 -0.01340 3.13786 3.09733 -0.03460 3.12377 -0.05654 -0.04117 3.06171 -3.13180 0.01141 0.03267 -3.10730 -3.08765 -0.91328 1.11614 1.11859 -2.99022 -0.96080 -1.01694 1.15743 -3.09633 0.00337 3.13896 -3.10767 0.02792 -0.01350 3.14112 3.11830 -0.01027 0.02158 3.11253 -3.08202 0.00893 -0.00393 3.13102 3.13599 -0.01224 0.00698 -3.13065 -3.08371 0.06184 2.58085 -1.61711 0.47003 -0.61040 1.47483 -2.72121 0.01891 -3.13561 -3.11666 0.01201 -0.01584 3.12177 3.13241 -0.01317 0.00010 -0.00005 0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00003 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 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0.00011 -0.00026 0.00100 0.00113 0.00112 0.00081 0.00093 0.00092 -0.00020 -0.00019 -0.00018 -0.00006 -0.00005 -0.00003 0.00043 0.00033 0.00047 0.00019 0.00010 0.00024 0.00005 -0.00005 0.00002 -0.00008 -0.00006 0.00001 -0.00002 0.00005 -0.00023 0.00014 -0.00012 0.00025 0.00013 0.00005 0.00001 -0.00008 -0.00011 -0.00019 -0.00019 -0.00027 0.00005 0.00019 0.00014 0.00028 0.00158 0.00146 0.00155 0.00150 0.00139 0.00148 0.00165 0.00154 0.00163 0.00005 0.00005 -0.00001 -0.00001 -0.00010 -0.00009 -0.00001 0.00000 0.00006 0.00029 0.00015 0.00037 0.00005 0.00012 -0.00010 -0.00003 0.00012 -0.00001 -0.00011 -0.00024 0.00081 0.00094 0.00098 0.00103 0.00116 0.00120 0.00001 0.00000 0.00001 0.00000 -0.00017 -0.00004 -0.00025 -0.00011 0.00022 -0.00015 0.00016 0.00003 0.00003 -0.00007 -0.00001 -0.00009 0.00004 0.00007 -0.00002 0.00003 -0.00003 -0.00001 -0.00001 0.00004 -0.00001 -0.00007 0.00003 0.00000 -0.00001 -0.00001 -0.00005 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00007 0.00003 0.00003 0.00002 0.00004 0.00005 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00007 0.00005 -0.00012 -0.00004 0.00011 -0.00001 0.00011 -0.00006 -0.00004 0.00009 0.00003 -0.00005 0.00001 -0.00003 0.00004 -0.00002 -0.00007 -0.00001 0.00008 0.00014 -0.00008 0.00008 0.00016 -0.00020 -0.00009 -0.00016 -0.00001 -0.00003 0.00002 0.00018 0.00001 -0.00004 -0.00002 0.00006 -0.00001 0.00003 -0.00002 -0.00005 -0.00005 0.00010 -0.00005 0.00004 0.00001 0.00001 -0.00015 0.00015 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00008 -0.00006 -0.00002 0.00005 0.00008 0.00004 0.00009 -0.00006 -0.00013 0.00007 0.00006 -0.00002 0.00018 -0.00013 0.00004 -0.00013 0.00007 -0.00004 0.00056 0.00097 -0.00046 -0.00023 -0.00034 0.00032 -0.00041 -0.00028 -0.00029 0.00059 0.00057 -0.00085 -0.00089 -0.00176 -0.00180 0.00012 -0.00025 0.00112 0.00122 0.00123 0.00088 0.00098 0.00099 -0.00028 -0.00025 -0.00024 -0.00010 -0.00007 -0.00006 0.00043 0.00031 0.00047 0.00018 0.00007 0.00022 0.00012 -0.00006 0.00014 -0.00004 -0.00001 0.00010 -0.00004 0.00007 -0.00029 0.00008 -0.00007 0.00030 0.00010 0.00006 -0.00013 -0.00018 -0.00028 -0.00024 -0.00024 -0.00020 0.00019 0.00031 0.00015 0.00026 0.00130 0.00119 0.00132 0.00123 0.00112 0.00125 0.00137 0.00126 0.00139 0.00005 0.00006 -0.00005 -0.00005 -0.00009 -0.00005 -0.00004 0.00000 0.00008 0.00030 0.00004 0.00026 0.00010 0.00008 -0.00001 -0.00004 0.00017 -0.00007 -0.00005 -0.00029 0.00275 0.00307 0.00291 0.00296 0.00328 0.00313 0.00001 -0.00003 0.00000 -0.00004 -0.00026 -0.00002 -0.00023 0.00000 2.67630 2.69566 2.68028 2.59182 2.81634 2.68923 2.66213 2.67852 2.54772 2.79815 2.79088 2.79237 2.71221 2.68061 2.72924 2.67155 2.67635 2.68604 2.89747 2.08662 2.08979 2.11218 2.08761 2.66194 2.06320 2.65839 2.06760 2.66694 2.06117 2.65987 2.06354 2.67060 2.83743 2.69514 2.07047 2.06891 2.66865 2.06858 2.06658 2.08642 2.11565 2.08803 2.08714 2.11616 2.08551 2.02781 1.93959 2.05333 2.29020 1.83398 1.97566 1.97553 1.95360 1.85482 2.32387 2.10333 1.82968 2.11675 2.33645 2.15741 2.15938 1.96639 2.11567 2.08108 2.08621 1.84939 1.91125 1.89501 1.94379 1.96822 1.89485 1.92619 1.96834 1.90066 1.90760 1.89072 1.86797 2.04946 2.14386 2.08944 2.06124 2.09957 2.12234 2.08547 2.11450 2.08258 2.09434 2.07003 2.11881 2.11934 2.07667 2.08608 2.13211 2.07208 2.07899 2.10288 2.09665 2.08358 2.11187 2.08335 2.08795 2.06843 2.10300 2.11175 1.91711 1.98239 1.91002 1.88767 1.88267 1.88114 1.91207 1.97152 1.92932 1.88666 1.87785 1.88357 1.84091 1.86079 1.96862 1.84116 1.97143 1.97015 -0.00696 3.13549 -3.12135 -1.02300 1.04323 0.02381 -3.12883 -0.02375 3.06434 3.13084 -0.06426 2.76611 -0.35225 -0.38917 2.77565 3.12787 -0.01449 -2.63731 1.50683 -0.56399 1.39909 -0.73995 -2.81077 0.97895 -1.13750 3.04273 -3.04622 1.12051 -0.98244 -3.02631 1.15266 -0.95985 0.99879 -1.10542 3.06525 0.01394 3.13234 -3.08235 0.03605 -3.11214 -0.00202 -0.03017 3.07995 3.14133 0.00051 0.02723 -3.11359 -0.01329 3.13792 3.09720 -0.03478 3.12348 -0.05678 -0.04141 3.06151 -3.13161 0.01172 0.03282 -3.10704 -3.08635 -0.91209 1.11747 1.11983 -2.98910 -0.95954 -1.01557 1.15869 -3.09494 0.00342 3.13902 -3.10772 0.02788 -0.01358 3.14108 3.11826 -0.01027 0.02165 3.11283 -3.08198 0.00920 -0.00383 3.13110 3.13598 -0.01228 0.00715 -3.13072 -3.08376 0.06155 2.58359 -1.61404 0.47294 -0.60744 1.47811 -2.71809 0.01892 -3.13564 -3.11665 0.01197 -0.01610 3.12175 3.13217 -0.01316 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000011 0.006893 0.001666 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.288413e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 4 5 5 5 6 7 7 7 8 8 9 9 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 23 23 23 24 24 24 25 25 25 10 12 6 8 11 10 13 23 24 9 14 10 15 16 17 13 26 27 28 29 19 30 20 31 18 32 21 33 22 25 20 34 35 22 36 37 38 39 40 41 42 43 1.4161 1.4266 1.4183 1.3715 1.4903 1.4231 1.4087 1.4175 1.3482 1.4807 1.4769 1.4776 1.4353 1.4185 1.4443 1.4137 1.4163 1.4214 1.5333 1.1042 1.1059 1.1177 1.1047 1.4086 1.0918 1.4068 1.0941 1.4113 1.0907 1.4075 1.092 1.4132 1.5015 1.4262 1.0956 1.0948 1.4122 1.0946 1.0936 1.1041 1.1195 1.1049 1.1045 1.1198 1.1036 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 6 6 8 5 13 13 23 5 5 9 8 8 10 4 4 6 5 5 16 4 4 4 13 13 26 7 7 7 12 12 28 8 8 19 9 9 20 11 11 18 11 11 21 16 16 22 14 14 20 15 15 19 17 17 22 18 18 21 7 7 7 38 38 39 7 7 7 41 41 42 1 1 1 2 2 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 12 8 11 11 10 23 24 24 9 14 14 10 15 15 6 9 9 16 17 17 13 26 27 26 27 27 12 28 29 28 29 29 19 30 30 20 31 31 18 32 32 21 33 33 22 25 25 20 34 34 19 35 35 22 36 36 21 37 37 38 39 40 39 40 40 41 42 43 42 43 43 2 3 18 3 18 18 116.1862 111.1262 117.6443 131.2261 105.0813 113.1905 113.1897 111.9268 106.2764 133.1502 120.5067 104.8308 121.2841 133.8677 123.6122 123.7208 112.6671 121.2228 119.2374 119.5266 105.9544 109.5111 108.5716 111.3615 112.7823 108.5718 110.3717 112.7781 108.9015 109.2962 108.3195 107.0259 117.4281 122.8349 119.7125 118.1005 120.2949 121.6022 119.4915 121.1549 119.3169 119.9997 118.6018 121.3985 121.4284 118.9933 119.5153 122.1613 118.7207 119.1171 120.4849 120.1302 119.3808 121.0005 119.3679 119.6305 118.5131 120.4931 120.9934 109.847 113.586 109.4376 108.1525 107.8644 107.7795 109.5486 112.963 110.5496 108.0936 107.5895 107.9213 105.4658 106.6229 112.7912 105.4983 112.9508 112.8834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 10 10 10 8 11 6 6 11 11 6 6 8 8 5 5 23 23 23 24 24 24 13 13 13 24 24 24 13 13 13 23 23 23 5 5 14 14 5 5 9 9 8 8 15 15 8 8 10 10 5 5 17 17 5 5 16 16 4 4 4 26 26 26 27 27 27 8 8 30 30 9 9 31 31 11 11 32 32 11 11 33 33 16 16 25 25 16 16 16 22 22 22 14 14 34 34 17 17 36 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 10 10 12 12 12 6 6 8 8 8 8 11 11 11 11 10 10 13 13 13 13 13 13 23 23 23 23 23 23 24 24 24 24 24 24 9 9 9 9 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 13 13 13 13 13 13 13 13 13 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 25 25 25 25 25 25 20 20 20 20 22 22 22 6 9 13 26 27 10 10 9 14 9 14 16 17 16 17 4 9 12 28 29 12 28 29 38 39 40 38 39 40 41 42 43 41 42 43 10 15 10 15 19 30 19 30 4 6 4 6 20 31 20 31 18 32 18 32 21 33 21 33 7 28 29 7 28 29 7 28 29 20 34 20 34 19 35 19 35 22 25 22 25 22 36 22 36 21 37 21 37 1 2 3 1 2 3 15 35 15 35 18 37 18 -0.4307 179.5948 -178.8139 -58.6004 59.792 1.3454 -179.2447 -1.3451 175.5904 179.35 -3.7145 158.5347 -20.1314 -22.1972 159.1367 179.2067 -0.8164 -151.171 86.2649 -32.3847 80.1118 -42.4523 -161.102 56.1057 -65.1597 174.3496 -174.5301 64.2045 -56.2863 -173.4192 66.0247 -55.0222 57.2162 -63.3398 175.6132 0.7919 179.4731 -176.6135 2.0677 -178.3116 -0.1213 -1.7263 176.464 180.001 0.0241 1.5644 -178.4126 -0.7676 179.786 177.4639 -1.9824 178.9787 -3.2395 -2.3589 175.4229 -179.4392 0.6538 1.8717 -178.0353 -176.9093 -52.3271 63.9504 64.0907 -171.3271 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 331.20730959999975 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1.03532 1.11562 1.30066 0.21614 0.29781 0.45141 1.15918 0.83099 0.82252 0.76058 0.92722 0.96658 1.17406 0.09017 0.14335 0.41605 1.15987 0.83015 0.88789 0.82761 0.79732 1.11840 0.95571 -0.04349 0.23392 0.33318 1.15952 0.83081 0.84112 0.75516 1.00910 1.04947 0.91488 0.21839 0.25594 0.06766 1.17431 0.81391 0.75936 0.33552 0.95050 0.81630 0.83209 -0.13724 -0.02751 0.20013 1.17425 0.81381 0.74740 0.48416 0.88985 0.92684 0.83108 -0.08147 -0.03130 0.23775 1.17428 0.81398 0.77752 0.22793 0.81022 0.91110 0.84812 0.00254 0.11239 0.20037 1.17435 0.81403 0.76754 0.27673 0.86730 0.90192 0.81881 -0.13756 -0.15091 0.17991 1.17448 0.81403 0.75712 0.61218 0.86989 0.71822 0.98171 0.05228 0.06114 0.23396 1.17435 0.81414 0.73246 0.65078 0.84842 0.82749 0.95247 0.06879 0.10392 0.21156 1.17430 0.81405 0.75250 0.49567 0.93660 0.91999 0.79332 0.13142 -0.01180 0.24625 1.17435 0.81401 0.75403 0.53443 0.95827 0.91570 0.75619 0.16992 0.04560 0.22456 1.17426 0.81390 0.74549 0.56801 0.90793 0.95128 0.79568 0.08181 0.16625 0.23771 1.17434 0.81404 0.75318 0.55209 0.96749 0.90125 0.76361 0.16023 0.09489 0.22405 1.17425 0.81399 0.75292 0.40540 0.87309 0.93874 0.83287 -0.09134 -0.19146 0.21929 1.17439 0.81410 0.75481 0.53782 0.92962 0.93287 0.75469 0.04736 0.06743 0.23894 1.17436 0.81415 0.75365 0.51795 0.90999 0.94454 0.77241 -0.03815 0.14256 0.24644 1.17438 0.81409 0.75588 0.51923 0.91861 0.94742 0.75649 -0.08015 0.13388 0.23684 1.17433 0.81405 0.74987 0.57104 0.94565 0.92024 0.76976 0.13620 0.11105 0.23010 1.17430 0.81433 0.73600 0.68298 0.84347 0.94432 0.88944 0.13784 0.23051 0.17694 1.17430 0.81432 0.73592 0.68588 0.93675 0.94050 0.80089 0.21222 0.23001 0.09872 1.17464 0.81373 0.82310 0.26385 0.90775 0.74784 0.72291 0.11318 0.11382 0.08546 0.51321 0.24383 0.51506 0.25333 0.51135 0.27276 0.51226 0.26028 0.51979 0.26019 0.51523 0.22492 0.51468 0.25920 0.50838 0.20069 0.51672 0.25037 0.51830 0.24782 0.51630 0.24438 0.51376 0.21938 0.51459 0.25260 0.51639 0.28303 0.51397 0.26048 0.51390 0.25416 0.51544 0.28100 0.51559 0.25901 -5.2448 -0.1541 0.8064 5.3087 -144.4909 -129.5126 -149.0352 0.4644 1.2821 -2.2339 -3.4780 11.5003 -8.0223 0.4644 1.2821 -2.2339 -263.3791 45.2066 -23.3779 43.7362 -15.1896 6.2381 -3.5634 -2.5012 7.5233 3.9492 -13024.6294 -3111.4945 -408.1934 106.9508 76.9020 -234.1353 -29.5705 43.0015 -18.3582 -2645.4175 -2255.7095 -710.1232 -44.3587 0.9766 -18.5623 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.20730959999975 AuxInfo=1/0/N:23,24,20,19,21,22,17,15,14,13,12,16,18,11,9,8,10,25,1,2,3,6,7,5,4/E:(1,2)(19,20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2/rA:43FFFONN2NC3C3C3C3CCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s8;s4s6s9;s5;s4;s7s12;s8;s9;s11;s11;s16;s14;s15s19;s17;s18s21;s7;s7;s1s2s3s18;s12;s12;s13;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262275 0.000000 2.272877 2.264464 0.000000 9.586454 8.960234 8.545248 0.000000 6.083974 5.647842 5.084210 3.531348 0.000000 7.254412 6.750822 6.437651 2.397035 1.423119 0.000000 12.118033 11.489500 11.557189 3.741080 6.602092 5.183229 0.000000 6.637261 6.168753 5.209514 3.607250 1.408743 2.335591 7.147102 0.000000 8.042633 7.480330 6.625622 2.483186 2.275496 2.324691 6.202715 1.435256 0.000000 8.281655 7.705205 7.187609 1.371515 2.200285 1.348175 4.887670 2.281885 1.444255 0.000000 4.825892 4.541469 4.200758 4.783943 1.417458 2.430299 7.442383 2.574043 3.675317 3.528811 0.000000 9.945522 9.334291 9.200925 1.490329 4.178270 2.783788 2.474650 4.674211 3.802483 2.430254 5.156805 0.000000 11.475974 10.814355 10.682901 2.414159 5.647126 4.284646 1.480679 5.975652 4.895781 3.694771 6.681550 1.533260 0.000000 6.349634 5.982878 4.602428 4.897232 2.594250 3.732995 8.523018 1.418522 2.477743 3.636661 3.313886 6.058035 7.301341 0.000000 9.043925 8.461412 7.406505 3.187791 3.623644 3.712878 6.866402 2.483100 1.413702 2.629500 4.979227 4.663498 5.439820 2.889830 0.000000 3.665134 3.304105 2.801151 5.967802 2.469055 3.715476 8.785628 3.114425 4.453750 4.648306 1.416265 6.468899 7.977164 3.279112 5.575902 0.000000 5.054020 5.011082 5.046412 5.153631 2.449046 2.806349 7.149240 3.789393 4.653938 4.116590 1.421427 5.132570 6.651079 4.662049 6.032476 2.451632 0.000000 2.430465 2.441306 2.433523 7.198595 3.748933 4.852433 9.723056 4.510303 5.840659 5.922806 2.442436 7.529169 9.056917 4.592507 6.980823 1.411287 2.812023 0.000000 7.568313 7.161411 5.657940 5.250098 3.791372 4.685432 8.986504 2.416060 2.796268 4.205416 4.687774 6.597497 7.643562 1.408642 2.459390 4.665939 6.011330 5.957257 0.000000 8.822799 8.306750 6.976951 4.566843 4.199401 4.690350 8.267652 2.821702 2.418886 3.830763 5.376235 6.024226 6.845925 2.481338 1.406762 5.647655 6.596852 7.016437 1.426180 0.000000 4.238763 4.475963 4.839591 6.544279 3.737559 4.203763 8.285855 4.997233 5.993253 5.518553 2.449950 6.426604 7.922523 5.656494 7.347067 2.823472 1.407525 2.428328 7.052829 7.794399 0.000000 2.850897 3.242355 3.702957 7.465917 4.262886 5.069996 9.521936 5.307774 6.511698 6.306143 2.845649 7.532558 9.053987 5.645918 7.774878 2.463499 2.454158 1.413209 7.047262 7.993856 1.412186 0.000000 13.431127 12.667000 12.813933 4.847141 7.890730 6.487307 1.476882 8.352034 7.315530 6.082103 8.766958 3.750610 2.468980 9.701277 7.825595 10.070665 8.517693 11.024761 10.061932 9.229846 9.636948 10.849747 0.000000 12.338252 11.968224 11.942381 4.407511 7.006235 5.615054 1.477641 7.620811 6.758875 5.442054 7.752146 3.159275 2.469602 8.981982 7.464495 9.152913 7.290144 10.010424 9.493485 8.833407 8.357111 9.676340 2.448354 0.000000 1.416121 1.426561 1.418261 8.462774 4.979049 6.187681 11.129990 5.477664 6.869145 7.150393 3.811245 8.896550 10.411774 5.223491 7.858873 2.510055 4.312556 1.501477 6.457474 7.667270 3.804812 2.518398 12.398498 11.473618 0.000000 9.570762 8.783505 8.896242 2.130621 4.091582 2.725945 2.782753 4.765524 4.089564 2.708552 4.906126 1.104190 2.191685 6.167044 5.081052 6.164472 4.825190 7.148299 6.831739 6.385641 6.039381 7.116412 3.926538 3.674248 8.491109 0.000000 9.640625 9.264825 9.081432 2.119874 4.100698 2.725475 2.759111 4.763822 4.084591 2.703141 4.924150 1.105877 2.210662 6.144423 5.064470 6.312495 4.685175 7.274431 6.800607 6.359671 5.931325 7.133587 4.204610 2.909158 8.707645 1.794441 0.000000 11.907209 11.377044 11.038407 2.581672 5.960896 4.678667 2.173297 6.113795 4.926306 3.900431 7.087841 2.175505 1.117724 7.357722 5.267562 8.381794 7.129095 9.515804 7.556565 6.650768 8.442231 9.563210 2.991278 2.658523 10.865886 3.102799 2.592521 0.000000 11.812825 10.958622 10.881806 2.660456 5.955887 4.667684 2.114864 6.157424 5.003931 3.945362 7.049083 2.153171 1.104740 7.431581 5.399228 8.253594 7.162604 9.383651 7.670920 6.789168 8.445427 9.489594 2.529027 3.388482 10.665701 2.476374 3.099371 1.786859 0.000000 5.408793 5.199954 3.602649 5.811032 2.976019 4.312099 9.330651 2.209911 3.483935 4.488441 3.218825 6.857269 8.182703 1.091789 3.980560 2.767109 4.567196 3.909891 2.168140 3.461735 5.329469 5.077675 10.554636 9.737431 4.346540 6.887002 6.852592 8.287143 8.355530 0.000000 10.089008 9.460321 8.483062 3.033562 4.454379 4.241595 6.455862 3.473271 2.180867 2.968263 5.855976 4.507651 4.983733 3.983829 1.094121 6.564582 6.794214 7.967537 3.460984 2.188420 8.155182 8.689188 7.278969 7.099430 8.895770 5.043262 5.026142 4.687971 4.851852 5.074459 0.000000 3.980587 3.368499 2.457399 6.109140 2.730233 4.088232 9.214967 2.875532 4.258823 4.760125 2.189455 6.818775 8.273128 2.655225 5.180639 1.090685 3.448253 2.165341 3.942797 5.036903 3.912757 3.441274 10.445010 9.681434 2.697568 6.548986 6.794421 8.629788 8.442395 2.029918 6.218768 0.000000 6.122938 6.064338 6.105478 4.563483 2.651161 2.437445 6.192673 4.018681 4.571252 3.742203 2.167698 4.320514 5.799272 5.107756 5.968310 3.432227 1.091961 3.903781 6.359322 6.731474 2.185173 3.449746 7.588084 6.247519 5.404005 4.072453 3.753155 6.282105 6.407037 5.211427 6.589947 4.342185 0.000000 7.677657 7.352618 5.645000 6.339224 4.725159 5.723893 10.077193 3.410083 3.891695 5.298336 5.449496 7.692513 8.725607 2.160557 3.442490 5.193755 6.799028 6.366105 1.095643 2.180623 7.722107 7.551314 11.142422 10.570274 6.640324 7.919593 7.879305 8.609499 8.735652 2.476462 4.357381 4.355309 7.244698 0.000000 9.742127 9.219270 7.810529 5.331487 5.292904 5.728915 8.933274 3.916139 3.418971 4.773254 6.465394 6.817704 7.475063 3.459547 2.173429 6.683333 7.689458 8.034046 2.182817 1.094814 8.881349 9.050570 9.798088 9.515706 8.600100 7.235163 7.205293 7.182654 7.344683 4.344911 2.529724 6.010918 7.810057 2.496472 0.000000 4.906242 5.280583 5.812756 7.058439 4.612581 4.837749 8.336711 5.928517 6.810714 6.172873 3.438503 6.728901 8.160452 6.671030 8.190140 3.918089 2.165774 3.422981 8.053018 8.728231 1.094644 2.172800 9.679022 8.282616 4.687229 6.330042 6.129636 8.708063 8.758919 6.382394 8.932644 5.007223 2.513376 8.750349 9.817307 0.000000 2.558377 3.308780 4.053843 8.528023 5.356290 6.136421 10.425598 6.381835 7.602559 7.389077 3.939086 8.528064 10.037425 6.643629 8.855529 3.452455 3.447815 2.182102 8.032003 9.032074 2.186487 1.093595 11.744531 10.533586 2.733102 8.080405 8.093502 10.568212 10.488938 5.993713 9.778648 4.339143 4.359990 8.467485 10.076478 2.516589 0.000000 13.379525 12.439957 12.668472 4.849336 7.858762 6.501057 2.123066 8.269337 7.225259 6.054155 8.756016 3.884643 2.698660 9.592914 7.693440 9.985941 8.612284 10.965964 9.921411 9.075893 9.738918 10.874866 1.104090 3.401242 12.278252 3.852445 4.567717 3.390833 2.309021 10.457437 7.140325 10.289175 7.764609 10.990455 9.622827 9.852793 11.780841 0.000000 14.186033 13.473027 13.477345 5.194926 8.467251 7.085191 2.181218 8.790596 7.644032 6.515506 9.442586 4.302698 2.832227 10.089877 7.983911 10.752267 9.266845 11.771262 10.320144 9.375226 10.441704 11.651139 1.119542 2.800230 13.143762 4.690444 4.741231 2.947895 2.860119 10.998775 7.315866 11.074164 8.333464 11.379710 9.842924 10.516433 12.575827 1.800717 0.000000 13.897859 13.158329 13.433674 5.761794 8.592828 7.176368 2.118532 9.176703 8.224676 6.925837 9.349412 4.525271 3.413823 10.555411 8.823612 10.667202 8.954139 11.525396 10.999909 10.228851 9.972687 11.230284 1.104940 2.668654 12.920122 4.581393 4.824888 3.959386 3.570632 11.359710 8.325197 11.120400 7.987927 12.088411 10.836012 9.900359 12.064021 1.785604 1.797145 0.000000 12.847104 12.484070 12.605427 5.398080 7.790648 6.400999 2.120247 8.518226 7.734839 6.372554 8.407842 4.050173 3.414151 9.900121 8.505558 9.806558 7.800473 10.560887 10.483756 9.873337 8.747116 10.104503 2.677660 1.104473 12.035741 4.362657 3.759925 3.720519 4.215578 10.606913 8.168751 10.406170 6.734244 11.564561 10.581784 8.546773 10.892202 3.664162 3.129628 2.420202 0.000000 13.061690 12.760887 12.577943 4.750573 7.574138 6.222026 2.174510 8.037043 7.066561 5.868390 8.421587 3.749132 2.830722 9.339422 7.601395 9.820007 8.045836 10.740307 9.719446 8.953389 9.161712 10.465361 2.784549 1.119808 12.196761 4.462417 3.523854 2.573928 3.704859 10.147384 7.124615 10.293400 7.016297 10.772605 9.540528 9.124142 11.347761 3.808653 2.672756 3.100652 1.800571 0.000000 11.428579 11.194062 11.109280 4.062453 6.252152 4.910155 2.132183 6.946718 6.219870 4.893742 6.916985 2.841768 2.702017 8.297523 7.044335 8.330960 6.387882 9.143320 8.900914 8.364362 7.433904 8.768178 3.407018 1.103606 10.623134 3.409154 2.231611 2.865683 3.760588 8.987514 6.816904 8.914632 5.327633 9.965697 9.116139 7.345934 9.614784 4.235405 3.822207 3.665611 1.781712 1.797907 0.000000 0.3354184 0.0911060 0.0744661 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= 265 265 265 266 266 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 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= 17391 NPrTT= 89832 LenC2= 13611 LenP2D= 41902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.65D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 269 269 269 269 269 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1233.78361351831 -1233.81833086737 -0.034717349068 -1234.07776268971 -0.259431822340 -1234.04420458923 0.033558100484 -1234.16507178511 -0.120867195878 -1234.17512805178 -0.010056266673 -1234.17629524761 -0.001167195831 -1234.17647313622 -0.000177888604 -1234.17648614985 -0.000013013630 -1234.17633404052 0.000152109326 -1234.17633407285 -0.000000032332 -1234.17633435711 -0.000000284257 -1234.17633448806 -0.000000130954 -1234.17633452281 -0.000000034743 -1234.17633452552 -0.000000002718 -1234.17633452563 -0.000000000103 -1234.17633452562 0.000000000008 -1234.17633453 17 1.229449646477e+03 -7.076659547420e+03 2.519064316877e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289625. IVT= 267456 IEndB= 267456 NGot= 939524096 MDV= 97054280 LenX= 97054280 LenY= 96972043 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.06346851e+00 -6.06099295e-02 3.17273882e-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 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.036833051 -0.060511663 0.008659817 -0.005697500 0.028829125 -0.069175386 0.001703206 0.051892987 0.054124020 -0.003289749 -0.000045088 -0.000600364 0.009670499 0.009000472 0.000234950 -0.020173079 -0.008487857 -0.000467256 -0.016771465 0.013801596 0.001450133 -0.003947869 -0.006994115 -0.001083790 0.006922736 -0.018234406 -0.000608074 0.029691146 0.011649302 0.002469694 -0.015144751 0.008977218 0.000409423 -0.007378228 0.012891684 -0.000672517 0.003659222 -0.014456964 -0.004152391 0.009441079 -0.013667992 -0.000356356 -0.014206921 -0.004107682 -0.001009367 0.002509924 0.009328591 -0.000805393 -0.014044300 0.000470145 0.000423670 0.008895740 0.002872428 -0.000694033 0.001349392 0.015625135 0.001095462 0.005687632 0.012421273 0.000797139 0.002257467 -0.008858843 0.000745457 0.007387780 -0.010649144 0.000793477 0.010200031 -0.012738889 -0.002652265 0.010701764 -0.011670151 -0.006788911 -0.033362755 -0.018095058 0.005518064 -0.001864065 -0.003095740 0.000103601 -0.001872552 -0.003351217 0.000494737 -0.000445300 -0.002014340 0.002695246 0.000909476 -0.005063069 0.002337204 -0.000315225 0.006945612 0.002481764 -0.002937077 0.001614385 -0.000027666 0.001934953 -0.007754369 -0.001850878 0.000757571 0.003373049 -0.000647009 0.002298686 0.001301111 0.000223523 -0.001334008 0.004456247 0.000085289 -0.000547808 -0.001876080 0.000390426 0.003815441 0.000532146 -0.000229911 0.000303680 0.001301889 -0.001241947 -0.005824911 0.007928571 0.003814064 -0.001446357 -0.001287785 0.000848472 -0.001143960 -0.001316162 0.000340886 -0.006577798 0.008303542 0.001179999 0.001395207 0.000760105 0.001346997 0.069175386 0.013598657 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1234.20243910048 -1234.20252944132 -0.000090340838 -1234.20245128090 0.000078160419 -1234.20244966682 0.000001614075 -1234.20245213726 -0.000002470441 -1234.20245208120 0.000000056069 -1234.20245216210 -0.000000080903 -1234.20245216332 -0.000000001227 -1234.20245216337 -0.000000000042 -1234.20245216344 -0.000000000074 -1234.20245216347 -0.000000000030 -1234.20245216 11 1.228419259886e+03 -7.040533589353e+03 2.501690639408e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289625. IVT= 267456 IEndB= 267456 NGot= 939524096 MDV= 97054280 LenX= 97054280 LenY= 96972043 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= 41041 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.304649 -24.303333 -24.296450 -18.809053 -14.088666 -14.034044 -13.998719 -10.151650 -9.994764 -9.976100 -9.964365 -9.955382 -9.950748 -9.935277 -9.930108 -9.929004 -9.928597 -9.928270 -9.925446 -9.925406 -9.923557 -9.922134 -9.917097 -9.916642 -9.916173 -1.185705 -1.112525 -1.104308 -0.999622 -0.963357 -0.843638 -0.823209 -0.792896 -0.782947 -0.729778 -0.709965 -0.706921 -0.691753 -0.676470 -0.642844 -0.641469 -0.610342 -0.595722 -0.578134 -0.573677 -0.554653 -0.539465 -0.528139 -0.513935 -0.512540 -0.510178 -0.486391 -0.477191 -0.458156 -0.451503 -0.447615 -0.432901 -0.423040 -0.421126 -0.418410 -0.413789 -0.407943 -0.399972 -0.397208 -0.394389 -0.387892 -0.386597 -0.366168 -0.362081 -0.358169 -0.356586 -0.352943 -0.349046 -0.347390 -0.341123 -0.338968 -0.333404 -0.331384 -0.328331 -0.327073 -0.319342 -0.314793 -0.305538 -0.302207 -0.260450 -0.253841 -0.253318 -0.246582 -0.230235 -0.189212 -0.168585 -0.079938 -0.073319 -0.061313 -0.024666 0.010417 0.025932 0.032450 0.042951 0.049687 0.069036 0.079342 0.084250 0.095571 0.101213 0.101742 0.103609 0.107541 0.108898 0.117638 0.125618 0.126811 0.130058 0.131861 0.137104 0.143908 0.150010 0.153961 0.161030 0.167061 0.174070 0.178113 0.183781 0.187296 0.189130 0.193665 0.203128 0.209189 0.210398 0.216858 0.220439 0.229164 0.234840 0.235164 0.241551 0.245286 0.249222 0.256017 0.259061 0.266766 0.269091 0.276658 0.279592 0.286850 0.289238 0.290394 0.301264 0.303787 0.309493 0.316646 0.325781 0.333558 0.338899 0.340624 0.346811 0.351198 0.356214 0.358803 0.363921 0.369004 0.373410 0.376296 0.379318 0.380209 0.381776 0.389929 0.396036 0.397370 0.399340 0.405170 0.411200 0.414849 0.429325 0.433561 0.439236 0.447787 0.456164 0.469446 0.473913 0.483167 0.484989 0.501150 0.504902 0.515136 0.529942 0.539199 0.563066 0.583581 0.598566 0.602885 0.609541 0.614898 0.636862 0.640027 0.649641 0.662447 0.666016 0.676429 0.694231 0.705101 0.721313 0.737559 0.759136 0.763390 0.780420 0.787771 0.790483 0.831339 0.835775 0.854130 0.865183 0.869225 0.884836 0.904408 0.914890 0.919421 0.931929 0.943963 0.947818 0.951579 0.964089 0.968146 0.978740 0.984204 0.998865 1.006238 1.027295 1.029595 1.040540 1.061793 1.065146 1.067491 1.079045 1.095205 1.106948 1.118874 1.120306 1.127807 1.135859 1.141930 1.143957 1.163700 1.178439 1.193276 1.194664 1.220395 1.241320 1.263606 1.277763 1.283145 1.334911 1.371935 1.437073 1.454138 1.471329 1.478089 1.548337 1.789835 1.803632 1.846006 2.173019 22.225185 22.296576 22.408036 22.493224 22.503470 22.543427 22.544573 22.551405 22.564877 22.584495 22.603935 22.629594 22.634435 22.664650 22.688327 22.698226 22.764062 22.777331 31.498333 31.508286 31.539395 41.547936 52.912446 52.931016 53.059129 37.166773 37.166755 37.167168 29.115985 22.045269 22.047014 22.050488 15.964910 15.953332 15.955873 15.953767 15.958263 15.953219 15.952885 15.954571 15.955496 15.957573 15.951317 15.954813 15.954218 15.955074 15.956175 15.957778 15.957994 15.956148 3.298746 3.871949 3.882949 2.323638 2.125581 1.754304 1.657800 1.601815 1.853636 1.774091 1.740346 1.648381 1.633533 1.787964 1.419105 2.253063 1.646347 1.632254 1.710878 1.921292 1.646981 1.776964 1.454979 2.240818 2.608870 1.810647 1.699292 1.416590 1.423988 1.760780 1.076238 1.413225 1.376216 1.317193 1.338311 1.265961 1.272058 1.282856 1.289902 1.436661 2.964032 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13103 0.86124 1.03047 0.91252 1.24570 1.33783 1.32624 0.40017 0.46591 0.45352 1.13104 0.86124 1.03138 0.91306 1.40426 1.39231 1.10784 0.49351 0.49709 0.33274 1.13102 0.86124 1.02982 0.91317 1.40574 1.09965 1.40516 0.49639 0.32957 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0.30006 0.51292 0.26334 0.51295 0.25923 0.50829 0.29897 0.51529 0.26323 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 F F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.164627 -0.164468 -0.171964 -0.256206 -0.305073 -0.094330 -0.093270 0.292935 0.020241 0.121204 0.470061 -0.265720 -0.372249 -0.296769 -0.341712 -0.493203 -0.391175 0.326375 -0.225088 -0.240797 -0.187657 -0.374479 -0.614462 -0.613507 0.243888 0.242591 0.220815 0.200700 0.224430 0.244706 0.258345 0.262552 0.287960 0.229996 0.231302 0.237614 0.264774 0.229824 0.190674 0.223737 0.227821 0.192733 0.221474 0.00000 -1.97599449e+00 -1.30381720e-02 6.09621045e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0225 -0.0331 1.5495 5.2562 -147.6570 -128.6487 -150.0151 4.2341 4.0652 -4.1173 -5.5501 13.4582 -7.9082 4.2341 4.0652 -4.1173 -242.3534 44.9122 -15.5885 35.6175 -10.9450 18.9240 -0.8067 0.0041 18.4411 2.6229 -12963.4756 -3313.6590 -478.4183 251.1074 229.7253 -160.9730 -61.0527 102.0774 -46.3943 -2632.6380 -2265.4143 -764.8616 -65.9516 31.1129 0.3258 0 -1234.2024522 3.428E-9 1.909E-5 -4.1263508,10.0058712,-5.8795205,3.1479531,3.0223689,-3.0611207 C01 [X(C18H18F3N3O1)] -1.9759945 -0.0130382 0.609621 @ 0.000080011 -0.000024604 0.000063554 -0.000018921 0.000034467 0.000041306 0.000017816 0.000017006 0.000000129 -0.000004502 0.000003975 -0.000002433 -0.000009818 -0.000025390 -0.000033442 0.000028408 0.000003221 0.000014834 -0.000009414 -0.000013846 -0.000016793 0.000013754 0.000014743 0.000027591 0.000005246 -0.000020516 0.000006172 -0.000000110 0.000011883 -0.000027070 0.000000019 0.000002648 0.000009771 -0.000006127 -0.000002980 -0.000000789 0.000009229 0.000033771 0.000008603 -0.000000748 -0.000006466 0.000005234 -0.000003785 0.000005485 0.000005378 -0.000000816 -0.000014644 -0.000022257 -0.000000614 0.000028615 0.000011713 -0.000000310 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AuxInfo=1/0/N:23,24,20,19,21,22,17,15,14,13,12,16,18,11,9,8,10,25,1,2,3,6,7,5,4/E:(1,2)(19,20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2/rA:43FFFONN2NC3C3C3C3CCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s8;s4s6s9;s5;s4;s7s12;s8;s9;s11;s11;s16;s14;s15s19;s17;s18s21;s7;s7;s1s2s3s18;s12;s12;s13;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000210680 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H18F3N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 331.20730959999975 0 1 AuxInfo=1/0/N:23,24,20,19,21,22,17,15,14,13,12,16,18,11,9,8,10,25,1,2,3,6,7,5,4/E:(1,2)(19,20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2/rA:43FFFONN2NC3C3C3C3CCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s8;s4s6s9;s5;s4;s7s12;s8;s9;s11;s11;s16;s14;s15s19;s17;s18s21;s7;s7;s1s2s3s18;s12;s12;s13;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16420.inp" -scrdir="/scratch/" chk=000210680-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 000210680 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 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000110 0.000022 0.111865 0.021742 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.064847e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2076.2212359791 286 672 286 91 91 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.20730959999975 AuxInfo=1/0/N:23,24,20,19,21,22,17,15,14,13,12,16,18,11,9,8,10,25,1,2,3,6,7,5,4/E:(1,2)(19,20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2/rA:43FFFONN2NC3C3C3C3CCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s8;s4s6s9;s5;s4;s7s12;s8;s9;s11;s11;s16;s14;s15s19;s17;s18s21;s7;s7;s1s2s3s18;s12;s12;s13;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262276 0.000000 2.272877 2.264464 0.000000 9.586455 8.960234 8.545249 0.000000 6.083975 5.647842 5.084210 3.531348 0.000000 7.254412 6.750821 6.437651 2.397035 1.423119 0.000000 12.118034 11.489500 11.557190 3.741080 6.602092 5.183230 0.000000 6.637261 6.168752 5.209514 3.607251 1.408743 2.335591 7.147103 0.000000 8.042633 7.480329 6.625622 2.483187 2.275495 2.324690 6.202715 1.435256 0.000000 8.281656 7.705205 7.187609 1.371516 2.200285 1.348175 4.887671 2.281885 1.444255 0.000000 4.825892 4.541468 4.200758 4.783944 1.417458 2.430299 7.442384 2.574043 3.675317 3.528812 0.000000 9.945522 9.334291 9.200925 1.490329 4.178269 2.783788 2.474651 4.674211 3.802482 2.430254 5.156805 0.000000 11.475974 10.814355 10.682901 2.414159 5.647125 4.284646 1.480679 5.975652 4.895781 3.694771 6.681550 1.533260 0.000000 6.349634 5.982877 4.602428 4.897232 2.594249 3.732994 8.523018 1.418521 2.477743 3.636661 3.313885 6.058034 7.301340 0.000000 9.043925 8.461412 7.406505 3.187791 3.623644 3.712877 6.866402 2.483100 1.413702 2.629500 4.979227 4.663497 5.439820 2.889830 0.000000 3.665134 3.304105 2.801151 5.967803 2.469055 3.715476 8.785629 3.114425 4.453749 4.648306 1.416265 6.468899 7.977164 3.279112 5.575902 0.000000 5.054021 5.011083 5.046412 5.153631 2.449046 2.806349 7.149240 3.789393 4.653937 4.116590 1.421427 5.132570 6.651078 4.662048 6.032476 2.451632 0.000000 2.430465 2.441307 2.433524 7.198595 3.748933 4.852432 9.723056 4.510302 5.840659 5.922806 2.442436 7.529169 9.056916 4.592507 6.980823 1.411287 2.812023 0.000000 7.568313 7.161411 5.657941 5.250098 3.791372 4.685431 8.986504 2.416060 2.796268 4.205416 4.687774 6.597497 7.643562 1.408643 2.459389 4.665939 6.011330 5.957257 0.000000 8.822799 8.306750 6.976951 4.566843 4.199401 4.690350 8.267652 2.821702 2.418886 3.830763 5.376235 6.024226 6.845925 2.481338 1.406762 5.647655 6.596851 7.016437 1.426179 0.000000 4.238763 4.475963 4.839591 6.544280 3.737559 4.203763 8.285856 4.997233 5.993253 5.518554 2.449950 6.426604 7.922523 5.656494 7.347067 2.823471 1.407526 2.428327 7.052829 7.794399 0.000000 2.850897 3.242355 3.702957 7.465917 4.262886 5.069996 9.521937 5.307774 6.511697 6.306144 2.845649 7.532558 9.053986 5.645918 7.774878 2.463499 2.454159 1.413209 7.047262 7.993856 1.412186 0.000000 13.431127 12.667000 12.813934 4.847141 7.890730 6.487308 1.476881 8.352034 7.315530 6.082104 8.766959 3.750611 2.468980 9.701278 7.825595 10.070666 8.517693 11.024761 10.061932 9.229846 9.636949 10.849747 0.000000 12.338252 11.968223 11.942381 4.407511 7.006235 5.615054 1.477641 7.620810 6.758875 5.442054 7.752146 3.159275 2.469602 8.981982 7.464495 9.152913 7.290143 10.010424 9.493484 8.833407 8.357111 9.676340 2.448355 0.000000 1.416121 1.426561 1.418262 8.462774 4.979049 6.187681 11.129991 5.477663 6.869145 7.150393 3.811244 8.896550 10.411774 5.223490 7.858873 2.510054 4.312556 1.501477 6.457474 7.667270 3.804811 2.518397 12.398498 11.473617 0.000000 9.570763 8.783505 8.896243 2.130621 4.091582 2.725945 2.782754 4.765525 4.089564 2.708552 4.906126 1.104190 2.191684 6.167043 5.081052 6.164473 4.825190 7.148299 6.831738 6.385640 6.039381 7.116412 3.926538 3.674248 8.491108 0.000000 9.640625 9.264825 9.081432 2.119874 4.100698 2.725475 2.759112 4.763822 4.084591 2.703141 4.924150 1.105878 2.210661 6.144423 5.064470 6.312495 4.685174 7.274430 6.800607 6.359671 5.931325 7.133587 4.204610 2.909157 8.707644 1.794442 0.000000 11.907210 11.377044 11.038408 2.581672 5.960897 4.678668 2.173297 6.113796 4.926306 3.900432 7.087842 2.175506 1.117724 7.357722 5.267562 8.381795 7.129095 9.515805 7.556566 6.650768 8.442232 9.563210 2.991278 2.658523 10.865886 3.102800 2.592522 0.000000 11.812825 10.958622 10.881806 2.660456 5.955887 4.667684 2.114864 6.157424 5.003931 3.945361 7.049083 2.153171 1.104740 7.431581 5.399228 8.253594 7.162604 9.383650 7.670919 6.789168 8.445427 9.489594 2.529027 3.388482 10.665700 2.476374 3.099371 1.786859 0.000000 5.408793 5.199953 3.602650 5.811033 2.976019 4.312099 9.330652 2.209911 3.483935 4.488442 3.218825 6.857269 8.182703 1.091789 3.980560 2.767109 4.567196 3.909891 2.168140 3.461735 5.329469 5.077674 10.554636 9.737431 4.346540 6.887002 6.852593 8.287144 8.355530 0.000000 10.089008 9.460321 8.483063 3.033562 4.454378 4.241594 6.455862 3.473271 2.180867 2.968262 5.855977 4.507650 4.983733 3.983829 1.094121 6.564582 6.794213 7.967537 3.460984 2.188421 8.155182 8.689188 7.278968 7.099429 8.895770 5.043262 5.026142 4.687971 4.851851 5.074460 0.000000 3.980587 3.368498 2.457400 6.109141 2.730234 4.088232 9.214967 2.875532 4.258823 4.760125 2.189455 6.818775 8.273128 2.655224 5.180639 1.090685 3.448253 2.165341 3.942798 5.036903 3.912757 3.441274 10.445011 9.681434 2.697568 6.548986 6.794421 8.629788 8.442395 2.029918 6.218769 0.000000 6.122937 6.064337 6.105477 4.563483 2.651160 2.437445 6.192674 4.018681 4.571251 3.742203 2.167698 4.320514 5.799272 5.107755 5.968310 3.432226 1.091960 3.903780 6.359322 6.731474 2.185173 3.449745 7.588085 6.247519 5.404004 4.072454 3.753155 6.282105 6.407037 5.211426 6.589946 4.342184 0.000000 7.677658 7.352618 5.645001 6.339224 4.725159 5.723893 10.077194 3.410084 3.891695 5.298336 5.449496 7.692513 8.725607 2.160558 3.442491 5.193756 6.799028 6.366105 1.095643 2.180622 7.722108 7.551314 11.142423 10.570274 6.640324 7.919593 7.879306 8.609500 8.735652 2.476462 4.357381 4.355310 7.244698 0.000000 9.742127 9.219270 7.810530 5.331487 5.292904 5.728915 8.933274 3.916139 3.418971 4.773254 6.465394 6.817703 7.475063 3.459548 2.173430 6.683334 7.689457 8.034045 2.182817 1.094814 8.881349 9.050570 9.798089 9.515705 8.600100 7.235163 7.205293 7.182654 7.344682 4.344911 2.529725 6.010918 7.810057 2.496472 0.000000 4.906243 5.280583 5.812756 7.058440 4.612582 4.837750 8.336712 5.928517 6.810714 6.172874 3.438503 6.728901 8.160452 6.671030 8.190140 3.918089 2.165775 3.422981 8.053019 8.728231 1.094644 2.172800 9.679023 8.282616 4.687229 6.330043 6.129636 8.708064 8.758919 6.382394 8.932644 5.007224 2.513376 8.750350 9.817308 0.000000 2.558377 3.308780 4.053843 8.528023 5.356290 6.136421 10.425599 6.381835 7.602559 7.389077 3.939086 8.528064 10.037425 6.643628 8.855529 3.452455 3.447816 2.182102 8.032003 9.032074 2.186487 1.093596 11.744532 10.533586 2.733102 8.080405 8.093502 10.568212 10.488938 5.993713 9.778648 4.339143 4.359989 8.467485 10.076478 2.516589 0.000000 13.379525 12.439956 12.668472 4.849336 7.858762 6.501057 2.123065 8.269337 7.225259 6.054155 8.756017 3.884644 2.698660 9.592913 7.693439 9.985941 8.612284 10.965964 9.921410 9.075893 9.738918 10.874866 1.104090 3.401243 12.278252 3.852444 4.567717 3.390834 2.309022 10.457438 7.140325 10.289174 7.764609 10.990455 9.622827 9.852794 11.780842 0.000000 14.186034 13.473027 13.477346 5.194925 8.467251 7.085192 2.181217 8.790597 7.644033 6.515506 9.442586 4.302699 2.832227 10.089877 7.983911 10.752267 9.266845 11.771262 10.320143 9.375226 10.441704 11.651139 1.119542 2.800231 13.143762 4.690444 4.741231 2.947895 2.860119 10.998776 7.315865 11.074164 8.333465 11.379709 9.842924 10.516434 12.575827 1.800717 0.000000 13.897859 13.158329 13.433674 5.761794 8.592828 7.176368 2.118531 9.176703 8.224676 6.925837 9.349413 4.525271 3.413823 10.555411 8.823611 10.667202 8.954139 11.525396 10.999909 10.228851 9.972688 11.230284 1.104940 2.668654 12.920122 4.581393 4.824888 3.959386 3.570632 11.359710 8.325196 11.120400 7.987927 12.088411 10.836012 9.900360 12.064022 1.785604 1.797145 0.000000 12.847105 12.484070 12.605428 5.398079 7.790648 6.400999 2.120247 8.518226 7.734839 6.372554 8.407842 4.050173 3.414151 9.900120 8.505557 9.806558 7.800473 10.560887 10.483755 9.873337 8.747116 10.104503 2.677660 1.104473 12.035741 4.362657 3.759925 3.720519 4.215577 10.606913 8.168750 10.406170 6.734244 11.564561 10.581783 8.546773 10.892202 3.664162 3.129628 2.420201 0.000000 13.061690 12.760887 12.577943 4.750572 7.574137 6.222026 2.174510 8.037043 7.066561 5.868390 8.421587 3.749132 2.830722 9.339422 7.601394 9.820007 8.045836 10.740307 9.719445 8.953389 9.161712 10.465361 2.784549 1.119808 12.196761 4.462418 3.523854 2.573927 3.704859 10.147384 7.124615 10.293400 7.016297 10.772605 9.540528 9.124143 11.347761 3.808654 2.672757 3.100653 1.800571 0.000000 11.428579 11.194062 11.109280 4.062453 6.252152 4.910155 2.132183 6.946718 6.219870 4.893742 6.916986 2.841768 2.702016 8.297522 7.044334 8.330960 6.387881 9.143320 8.900914 8.364362 7.433904 8.768178 3.407018 1.103606 10.623134 3.409154 2.231611 2.865682 3.760587 8.987514 6.816903 8.914632 5.327633 9.965697 9.116139 7.345935 9.614784 4.235405 3.822208 3.665610 1.781712 1.797907 0.000000 C18H18F3N3O 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 0 331.20730959999975 AuxInfo=1/0/N:23,24,20,19,21,22,17,15,14,13,12,16,18,11,9,8,10,25,1,2,3,6,7,5,4/E:(1,2)(19,20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,22.2/rA:43FFFONN2NC3C3C3C3CCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s5;s8;s4s6s9;s5;s4;s7s12;s8;s9;s11;s11;s16;s14;s15s19;s17;s18s21;s7;s7;s1s2s3s18;s12;s12;s13;s13;s14;s15;s16;s17;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3354184 0.0911060 0.0744661 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= 17391 NPrTT= 89832 LenC2= 13611 LenP2D= 41902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.65D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 268 268 269 269 269 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1233.81268618392 -1233.82089098718 -0.008204803261 -1234.11929854112 -0.298407553938 -1234.10506406366 0.014234477457 -1234.18831180549 -0.083247741827 -1234.20141018173 -0.013098376234 -1234.20234176644 -0.000931584710 -1234.20249171617 -0.000149949735 -1234.20250478871 -0.000013072544 -1234.20243990025 0.000064888469 -1234.20243996817 -0.000000067927 -1234.20244026771 -0.000000299538 -1234.20244041889 -0.000000151183 -1234.20244045654 -0.000000037649 -1234.20244045940 -0.000000002863 -1234.20244045944 -0.000000000040 -1234.20244045950 -0.000000000053 -1234.20244045948 0.000000000018 -1234.20244046 18 1.228419309369e+03 -7.040533733973e+03 2.501690748166e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290097. IVT= 267928 IEndB= 267928 NGot= 939524096 MDV= 97053808 LenX= 97053808 LenY= 96971571 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= 41041 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854035053. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 6.41D+02 1.18D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 2.14D+02 2.80D+00. 129 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 1.05D+00 8.48D-02. 129 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 5.15D-04 3.14D-03. 98 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 9.70D-08 2.97D-05. 17 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 8.51D-12 2.39D-07. 3 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 2.39D-15 6.78D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 634 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.354 20.494 282.673 4.347 11.634 120.941 529.815 52.622 556.237 6.568 31.617 198.035 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4373.400S 2017-11-20T21:43:11.000+01:00 -24.30465 -24.30333 -24.29645 -18.80905 -14.08866 -14.03404 -13.99872 -10.15165 -9.99476 -9.97610 -9.96436 -9.95538 -9.95075 -9.93527 -9.93011 -9.92900 -9.92860 -9.92827 -9.92544 -9.92540 -9.92356 -9.92213 -9.91710 -9.91664 -9.91617 -1.18570 -1.11252 -1.10431 -0.99962 -0.96336 -0.84364 -0.82321 -0.79289 -0.78295 -0.72978 -0.70996 -0.70692 -0.69175 -0.67647 -0.64284 -0.64147 -0.61034 -0.59572 -0.57813 -0.57368 -0.55465 -0.53946 -0.52814 -0.51393 -0.51254 -0.51018 -0.48639 -0.47719 -0.45816 -0.45150 -0.44762 -0.43290 -0.42304 -0.42113 -0.41841 -0.41379 -0.40794 -0.39997 -0.39721 -0.39439 -0.38789 -0.38660 -0.36617 -0.36208 -0.35817 -0.35659 -0.35294 -0.34905 -0.34739 -0.34112 -0.33897 -0.33340 -0.33138 -0.32833 -0.32707 -0.31934 -0.31479 -0.30554 -0.30221 -0.26045 -0.25384 -0.25332 -0.24658 -0.23023 -0.18921 -0.16859 -0.07994 -0.07332 -0.06131 -0.02466 0.01042 0.02593 0.03245 0.04295 0.04969 0.06904 0.07935 0.08425 0.09557 0.10122 0.10174 0.10361 0.10754 0.10890 0.11764 0.12562 0.12681 0.13006 0.13186 0.13711 0.14391 0.15001 0.15397 0.16103 0.16706 0.17407 0.17811 0.18378 0.18730 0.18913 0.19367 0.20313 0.20920 0.21040 0.21686 0.22044 0.22917 0.23484 0.23517 0.24157 0.24529 0.24922 0.25602 0.25906 0.26677 0.26910 0.27668 0.27961 0.28686 0.28924 0.29040 0.30127 0.30380 0.30950 0.31665 0.32579 0.33356 0.33890 0.34063 0.34681 0.35120 0.35621 0.35880 0.36393 0.36902 0.37342 0.37630 0.37932 0.38022 0.38178 0.38993 0.39603 0.39737 0.39934 0.40518 0.41121 0.41485 0.42933 0.43356 0.43924 0.44779 0.45617 0.46945 0.47392 0.48318 0.48499 0.50114 0.50491 0.51512 0.52995 0.53920 0.56306 0.58358 0.59855 0.60289 0.60954 0.61490 0.63686 0.64002 0.64964 0.66244 0.66600 0.67643 0.69423 0.70510 0.72131 0.73756 0.75914 0.76339 0.78042 0.78777 0.79048 0.83134 0.83578 0.85413 0.86519 0.86922 0.88484 0.90441 0.91489 0.91942 0.93193 0.94396 0.94782 0.95158 0.96409 0.96814 0.97874 0.98420 0.99887 1.00624 1.02730 1.02959 1.04053 1.06180 1.06515 1.06750 1.07905 1.09521 1.10695 1.11888 1.12030 1.12781 1.13586 1.14193 1.14396 1.16370 1.17845 1.19329 1.19466 1.22040 1.24132 1.26361 1.27777 1.28315 1.33490 1.37193 1.43707 1.45414 1.47133 1.47808 1.54835 1.78984 1.80362 1.84600 2.17301 22.22519 22.29658 22.40804 22.49322 22.50347 22.54343 22.54457 22.55141 22.56488 22.58450 22.60394 22.62959 22.63443 22.66465 22.68833 22.69823 22.76406 22.77733 31.49834 31.50828 31.53940 41.54794 52.91245 52.93102 53.05913 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 F F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.164627 -0.164465 -0.171967 -0.256210 -0.305110 -0.094336 -0.093288 0.292957 0.020275 0.121229 0.470084 -0.265734 -0.372255 -0.296786 -0.341737 -0.493268 -0.391163 0.326390 -0.225080 -0.240819 -0.187678 -0.374420 -0.614431 -0.613507 0.243877 0.242601 0.220820 0.200714 0.224427 0.244708 0.258339 0.262576 0.287953 0.229997 0.231309 0.237624 0.264759 0.229817 0.190667 0.223729 0.227826 0.192730 0.221473 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 F F F O N N N C C C C C C C C C C C C C C C C C C -0.164627 -0.164465 -0.171967 -0.256210 -0.305110 -0.094336 -0.093288 0.292957 0.020275 0.121229 0.470084 0.197686 0.052886 -0.052078 -0.083398 -0.230692 -0.103210 0.326390 0.004917 -0.009509 0.049946 -0.109661 0.029783 0.028522 0.243877 0.00000 1.98693704e+00 2.48896660e-02 -5.72489025e-01 3.08354404e+02 2.04939818e+01 2.82672559e+02 4.34688172e+00 1.16341805e+01 1.20941414e+02 -8.6426 -3.6817 -0.7646 -0.0008 -0.0005 -0.0001 14.1265 16.2713 22.6348 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.4546 15.6621 22.3373 32.4076 36.7002 60.7378 71.8583 92.8796 105.6329 127.3223 149.5935 165.2565 179.3144 202.8616 216.8603 220.5038 232.8930 244.1415 274.8371 292.5393 306.1768 333.7720 343.3895 365.2994 384.3907 405.1325 422.7904 427.5182 431.2298 450.1769 482.8317 519.0333 558.2221 570.7153 575.4172 607.0198 619.4098 633.9789 643.0978 667.1883 695.2232 725.5811 747.7832 758.5201 761.3476 796.2309 804.1004 808.3262 842.1978 857.4876 888.4165 919.2491 921.1202 949.5476 950.3880 983.6929 985.0041 986.4418 990.6157 1011.3433 1016.6210 1032.1897 1034.3546 1035.9991 1060.3021 1072.7450 1088.7387 1092.7751 1103.6325 1107.2638 1138.5325 1149.0693 1164.3279 1170.9542 1183.2232 1204.5683 1240.1041 1266.7610 1270.3280 1280.1530 1287.6321 1314.7234 1319.0445 1361.8736 1376.8026 1388.8665 1397.6262 1412.9243 1419.9183 1427.5127 1442.9322 1453.4933 1461.4709 1467.8341 1469.9320 1477.2070 1479.4187 1482.3112 1486.3177 1491.3719 1508.9510 1583.1961 1598.1615 1620.5134 1626.2444 2855.1644 2863.9552 2887.5051 3005.4073 3021.9525 3029.3443 3045.6891 3078.8275 3083.1227 3086.7312 3137.9198 3149.8889 3153.2797 3171.4389 3174.6410 3184.1122 3191.5610 3201.8992 9.4168 5.6618 3.2619 4.9998 4.3797 5.2042 5.6004 2.9448 2.3652 7.0241 4.8272 3.4127 4.7932 3.9758 1.1439 4.8703 1.3858 5.9919 4.1007 4.8825 7.0832 3.8947 7.9120 2.8324 7.2581 5.2562 3.1422 3.2494 3.4516 3.2914 5.1893 10.4084 5.2581 6.1745 6.5424 11.6875 6.6008 6.1644 6.8022 7.6733 2.1306 9.2264 3.0103 4.9768 1.7409 1.8656 1.6123 1.8636 4.8347 1.3850 1.5169 1.9837 2.9489 1.4469 5.8025 5.1535 2.6567 2.1975 1.3556 4.9881 2.7274 2.6505 2.4349 1.9651 1.6077 3.9609 1.6619 1.8307 1.7105 2.7945 1.4416 1.6675 1.3699 1.2404 1.1244 2.3812 1.7285 2.5101 3.0731 1.6347 1.2661 1.3858 1.4217 2.8194 2.1233 2.5591 7.0766 5.1212 1.2013 2.6538 1.1625 4.0666 1.0538 1.0762 1.1084 1.0532 3.3598 1.0978 1.0664 2.9536 5.4091 6.7524 7.0182 6.5718 7.3578 1.0567 1.0585 1.0684 1.0582 1.0732 1.0725 1.0895 1.1037 1.1033 1.1017 1.0863 1.0882 1.0906 1.0975 1.0949 1.0968 1.0958 1.0913 0.0010 0.0008 0.0010 0.0031 0.0035 0.0113 0.0170 0.0150 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