Gaussian 09 GINC-KIMIK2070 CBGUSER 000264984 EM64L-G09RevD.01 5-Mar-2018 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 363.24740959999974 0 1 AuxInfo=1/0/N:25,26,27,28,21,23,22,24,16,18,17,19,15,12,13,11,8,9,10,14,7,6,20,1,2,3,5,4/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(18,19)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:50FFFONCC3C3C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s6;s6;s5s8;s7;s8;s13;s12s14;s9;s10;s9;s10;s1s2s3s14;s16;s17;s18;s19;s5;s5;s21s23;s22s24;s11;s11;s12;s13;s15;s4;s16;s17;s18;s19;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27818.inp" -scrdir="/scratch/" chk=000264984.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 000264984 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 19 19 19 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 21 21 22 22 23 23 24 24 25 25 25 26 26 26 27 28 20 20 20 6 34 11 25 26 7 9 10 8 12 11 13 16 18 17 19 29 30 15 31 14 32 15 20 33 21 35 22 36 23 37 24 38 27 39 28 40 27 41 28 42 43 44 45 46 47 48 49 50 1.3442 1.3447 1.3448 1.4532 0.981 1.5018 1.4937 1.4935 1.5297 1.5289 1.5255 1.4115 1.403 1.5121 1.4062 1.404 1.4002 1.4021 1.4018 1.1172 1.1184 1.395 1.0935 1.3971 1.0988 1.3997 1.5051 1.0905 1.3964 1.0901 1.3973 1.0926 1.3987 1.0905 1.3976 1.09 1.3994 1.089 1.3985 1.0888 1.3972 1.0889 1.3987 1.0889 1.102 1.0997 1.1019 1.1022 1.0998 1.102 1.0885 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 6 11 11 25 4 4 4 7 7 9 6 6 8 7 7 11 6 6 16 6 6 17 5 5 5 8 8 29 7 7 15 8 8 14 13 13 15 12 12 14 9 9 21 10 10 22 9 9 23 10 10 24 1 1 1 2 2 3 16 16 27 17 17 28 18 18 27 19 19 28 5 5 5 43 43 44 5 5 5 46 46 47 21 21 23 22 22 24 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 34 25 26 26 7 9 10 9 10 10 8 12 12 11 13 13 16 18 18 17 19 19 8 29 30 29 30 30 15 31 31 14 32 32 15 20 20 14 33 33 21 35 35 22 36 36 23 37 37 24 38 38 2 3 14 3 14 14 27 39 39 28 40 40 27 41 41 28 42 42 43 44 45 44 45 45 46 47 48 47 48 48 23 49 49 24 50 50 110.3425 110.6 110.1072 110.3599 107.2741 108.3148 104.3162 114.1852 113.496 108.6637 121.0904 119.8684 119.0314 121.902 119.3652 118.7116 120.0546 120.4443 119.4849 119.1069 120.9371 119.9404 110.8474 108.9037 112.3198 107.7613 110.9202 105.8434 121.479 120.3539 118.1665 120.7298 118.5827 120.686 120.0658 118.7361 121.1975 119.2965 119.3446 121.3589 120.1796 120.1149 119.7042 119.9615 119.4337 120.6041 120.2045 120.0498 119.7347 119.847 120.3896 119.7625 103.3052 103.3635 116.3479 103.8066 114.3277 114.1391 120.173 119.8566 119.9697 120.1172 119.8321 120.0503 120.1801 119.7658 120.0535 120.2223 119.7945 119.9832 109.0223 114.9191 108.8418 108.3628 107.0628 108.3533 108.8615 115.0163 109.0413 108.2356 106.9243 108.4646 119.7706 120.0661 120.1624 119.9111 120.0581 120.0308 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 34 34 34 25 25 25 26 26 26 11 11 11 26 26 26 11 11 11 25 25 25 4 4 9 9 10 10 4 4 7 7 10 10 4 4 7 7 9 9 6 6 12 12 6 6 8 8 7 7 7 13 13 13 7 7 11 11 6 6 18 18 6 6 16 16 6 6 19 19 6 6 17 17 7 7 31 31 8 8 32 32 13 13 20 20 13 13 13 15 15 15 9 9 35 35 10 10 36 36 9 9 37 37 10 10 38 38 16 16 39 39 17 17 40 40 18 18 41 41 19 19 42 42 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 6 6 6 11 11 11 11 11 11 25 25 25 25 25 25 26 26 26 26 26 26 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 12 12 12 12 11 11 11 11 11 11 13 13 13 13 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 15 15 15 15 14 14 14 14 15 15 15 15 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 7 9 10 8 29 30 8 29 30 43 44 45 43 44 45 46 47 48 46 47 48 8 12 8 12 8 12 16 18 16 18 16 18 17 19 17 19 17 19 11 13 11 13 15 31 15 31 5 29 30 5 29 30 14 32 14 32 21 35 21 35 23 37 23 37 22 36 22 36 24 38 24 38 14 33 14 33 15 20 15 20 12 33 12 33 1 2 3 1 2 3 27 39 27 39 28 40 28 40 27 41 27 41 28 42 28 42 23 49 23 49 24 50 24 50 21 49 21 49 22 50 22 50 -42.2351 81.4662 -162.9161 -76.152 165.4599 48.5537 161.6118 43.2237 -73.6825 59.6088 -62.2354 176.0698 -178.3032 59.8527 -61.8422 -178.6211 59.7553 -62.3039 59.0009 -62.6227 175.3181 -58.1186 120.7304 -178.1454 0.7037 56.5615 -124.5894 167.2631 -11.2661 -73.2949 108.1758 54.5119 -124.0173 -31.8154 149.6278 -148.2457 33.1975 83.5576 -94.9991 -0.6774 -178.9813 -179.536 2.1602 179.666 -0.6074 -1.4613 178.2654 151.1308 -89.7906 25.6358 -30.5546 88.5239 -156.0496 -1.4474 178.9933 -179.8056 0.6351 -179.4555 0.1251 -0.9121 178.6684 179.4687 0.6777 0.9311 -177.8599 -178.7864 1.525 -0.2149 -179.9036 178.5711 -1.7544 0.0263 179.7008 -0.0018 -179.9694 -179.7342 0.2982 -0.0232 -179.7294 179.5268 -0.1794 0.7533 -179.2797 -179.5478 0.4192 -177.3455 -56.964 62.3504 2.9517 123.3332 -117.3524 0.2733 179.9712 -179.309 0.389 0.2781 -179.9485 179.9631 -0.2635 -0.3121 179.9734 178.4828 -1.2318 0.0997 -179.899 -179.5769 0.4244 0.3516 -179.9921 -179.346 0.3103 -0.1523 179.7592 -179.9252 -0.0137 -0.3328 -179.9888 179.3809 -0.2751 -0.0371 -179.9486 179.9616 0.0501 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 273 300 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 50 50 50 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= 22578 NPrTT= 116094 LenC2= 19293 LenP2D= 59608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 3.73D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 273 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00410 0.00453 0.00458 0.00616 0.00689 0.00851 0.00907 0.01072 0.01417 0.01500 0.01558 0.01666 0.01742 0.01837 0.02051 0.02068 0.02083 0.02084 0.02091 0.02094 0.02104 0.02106 0.02108 0.02109 0.02111 0.02113 0.02114 0.02115 0.02117 0.02118 0.02122 0.02126 0.02133 0.02270 0.02294 0.03692 0.04885 0.05663 0.06392 0.06829 0.06907 0.07273 0.07302 0.08640 0.09568 0.09837 0.10323 0.10670 0.13423 0.14990 0.15854 0.15971 0.15997 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16007 0.16028 0.16046 0.16059 0.16097 0.16307 0.17624 0.18126 0.19018 0.20521 0.21979 0.21999 0.22002 0.22023 0.22398 0.22949 0.23477 0.23580 0.23706 0.24326 0.24842 0.24899 0.25003 0.25047 0.25760 0.26428 0.27531 0.28697 0.29928 0.31014 0.31589 0.31858 0.32072 0.32155 0.32714 0.33259 0.33406 0.33449 0.33470 0.33518 0.33705 0.33838 0.33926 0.34405 0.34521 0.34722 0.34791 0.34841 0.34921 0.34930 0.34941 0.34946 0.34964 0.34984 0.35119 0.36679 0.37404 0.39751 0.41610 0.41689 0.41730 0.41810 0.42004 0.43256 0.45257 0.45334 0.45435 0.45546 0.45647 0.45787 0.45896 0.46010 0.46094 0.46123 0.47768 0.50269 0.51597 0.53414 0.56159 0.56744 RFO step: Lambda=-2.71144050D-07. 1 2 3 0.00169718 0.00000159 0.00000000 0.00000088 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.67215 2.68800 2.69276 2.81965 1.87418 2.80218 2.79370 2.79058 2.93399 2.93828 2.91503 2.71404 2.68041 2.90028 2.66881 2.68328 2.67379 2.67635 2.67584 2.09197 2.10063 2.66250 2.06524 2.66800 2.07110 2.66266 2.83577 2.06664 2.66501 2.06993 2.66752 2.06677 2.67390 2.06743 2.67066 2.07228 2.67433 2.07068 2.67368 2.07104 2.66749 2.07098 2.67069 2.07092 2.08641 2.11419 2.08693 2.08792 2.11438 2.08728 2.07037 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2.67426 2.07067 2.67363 2.07102 2.66747 2.07096 2.67066 2.07091 2.08637 2.11413 2.08690 2.08790 2.11434 2.08727 2.07034 2.07068 1.87883 1.96491 1.96332 1.95664 1.86555 1.90988 1.84643 1.98400 1.98222 1.87034 2.11287 2.09751 2.07016 2.16002 2.07524 2.04784 2.10704 2.10678 2.06869 2.08656 2.11445 2.07998 1.96391 1.87857 1.95552 1.89086 1.91316 1.85728 2.12984 2.08284 2.07050 2.11935 2.03773 2.12597 2.09559 2.07447 2.11303 2.07588 2.10268 2.10462 2.10864 2.09382 2.08065 2.10036 2.07820 2.10454 2.10738 2.08580 2.08949 2.10273 2.09376 2.08653 1.85420 1.85150 1.97633 1.83592 1.96849 1.96640 2.09942 2.08767 2.09608 2.10071 2.08883 2.09364 2.10040 2.08726 2.09549 2.09777 2.08886 2.09655 1.91897 1.97050 1.91298 1.88671 1.88215 1.89021 1.90951 1.98127 1.91638 1.88246 1.88568 1.88597 2.08166 2.10024 2.10124 2.08479 2.09967 2.09872 -0.84578 1.30985 -2.96366 -1.31303 2.88816 0.85217 2.73910 0.65711 -1.37888 0.99548 -1.11299 3.06151 -3.05315 1.12157 -0.98711 -3.05820 1.12146 -0.99150 0.98957 -1.11395 3.05628 -1.08061 1.98178 3.09349 -0.12730 0.94888 -2.27191 3.06248 -0.03899 -1.13668 2.04504 1.06818 -2.03329 -0.55936 2.65392 -2.60005 0.61323 1.47722 -1.59268 -0.06612 3.09019 -3.12973 0.02658 -3.08352 0.05604 -0.01920 3.12036 2.71731 -1.49106 0.52886 -0.43878 1.63603 -2.62724 -0.01540 -3.13930 3.13997 0.01607 -3.12064 0.00789 -0.01830 3.11022 3.11999 0.01283 0.01765 -3.08950 -3.07674 0.07831 -0.00541 -3.13355 3.07176 -0.08917 0.00159 3.12385 -0.00027 3.14008 -3.13985 0.00050 -0.00426 -3.13177 3.11874 -0.00877 0.01218 -3.12817 3.13938 -0.00097 -3.10494 -0.99847 1.07690 0.05088 2.15735 -2.05047 0.00578 3.14150 -3.12285 0.01287 0.00738 -3.13713 3.13531 -0.00920 -0.00451 -3.13864 3.10257 -0.03156 0.00029 3.13762 -3.12205 0.01529 0.00768 3.13872 -3.12801 0.00302 -0.00543 3.13833 3.13910 -0.00033 -0.00832 -3.13935 3.12577 -0.00526 0.00161 3.14103 -3.13571 0.00372 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000023 0.007873 0.001697 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.504034e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 21 21 22 22 23 23 24 24 25 25 25 26 26 26 27 28 20 20 20 6 34 11 25 26 7 9 10 8 12 11 13 16 18 17 19 29 30 15 31 14 32 15 20 33 21 35 22 36 23 37 24 38 27 39 28 40 27 41 28 42 43 44 45 46 47 48 49 50 1.414 1.4224 1.4249 1.4921 0.9918 1.4828 1.4784 1.4767 1.5526 1.5549 1.5426 1.4362 1.4184 1.5348 1.4123 1.4199 1.4149 1.4163 1.416 1.107 1.1116 1.4089 1.0929 1.4118 1.096 1.409 1.5006 1.0936 1.4103 1.0954 1.4116 1.0937 1.415 1.094 1.4133 1.0966 1.4152 1.0958 1.4149 1.0959 1.4116 1.0959 1.4133 1.0959 1.1041 1.1188 1.1044 1.1049 1.1189 1.1045 1.0956 1.0958 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 6 11 11 25 4 4 4 7 7 9 6 6 8 7 7 11 6 6 16 6 6 17 5 5 5 8 8 29 7 7 15 8 8 14 13 13 15 12 12 14 9 9 21 10 10 22 9 9 23 10 10 24 1 1 1 2 2 3 16 16 27 17 17 28 18 18 27 19 19 28 5 5 5 43 43 44 5 5 5 46 46 47 21 21 23 22 22 24 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 34 25 26 26 7 9 10 9 10 10 8 12 12 11 13 13 16 18 18 17 19 19 8 29 30 29 30 30 15 31 31 14 32 32 15 20 20 14 33 33 21 35 35 22 36 36 23 37 37 24 38 38 2 3 14 3 14 14 27 39 39 28 40 40 27 41 41 28 42 42 43 44 45 44 45 45 46 47 48 47 48 48 23 49 49 24 50 50 107.6399 112.5836 112.5174 112.1271 106.8913 109.4124 105.7944 113.6711 113.5758 107.1728 121.0635 120.1735 118.613 123.7609 118.8996 117.3344 120.7278 120.7042 118.5299 119.5492 121.1517 119.1729 112.5276 107.6438 112.0461 108.3487 109.5976 106.4057 122.0315 119.3363 118.6321 121.4325 116.7476 121.8118 120.0685 118.8601 121.0663 118.938 120.4747 120.5872 120.8142 119.9673 119.2144 120.3428 119.0712 120.5814 120.7438 119.5023 119.7248 120.4785 119.9634 119.549 106.2428 106.0868 113.2328 105.1897 112.784 112.6639 120.2875 119.6144 120.0972 120.362 119.6822 119.9556 120.3436 119.5921 120.063 120.193 119.6817 120.1249 109.9441 112.9035 109.6132 108.1 107.8348 108.3006 109.4059 113.5199 109.8038 107.8544 108.039 108.059 119.2715 120.3361 120.3896 119.4496 120.3008 120.2495 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 34 34 34 25 25 25 26 26 26 11 11 11 26 26 26 11 11 11 25 25 25 4 4 9 9 10 10 4 4 7 7 10 10 4 4 7 7 9 9 6 6 12 12 6 6 8 8 7 7 7 13 13 13 7 7 11 11 6 6 18 18 6 6 16 16 6 6 19 19 6 6 17 17 7 7 31 31 8 8 32 32 13 13 20 20 13 13 13 15 15 15 9 9 35 35 10 10 36 36 9 9 37 37 10 10 38 38 16 16 39 39 17 17 40 40 18 18 41 41 19 19 42 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 6 6 6 11 11 11 11 11 11 25 25 25 25 25 25 26 26 26 26 26 26 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 8 8 8 8 12 12 12 12 11 11 11 11 11 11 13 13 13 13 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 15 15 15 15 14 14 14 14 15 15 15 15 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 7 9 10 8 29 30 8 29 30 43 44 45 43 44 45 46 47 48 46 47 48 8 12 8 12 8 12 16 18 16 18 16 18 17 19 17 19 17 19 11 13 11 13 15 31 15 31 5 29 30 5 29 30 14 32 14 32 21 35 21 35 23 37 23 37 22 36 22 36 24 38 24 38 14 33 14 33 15 20 15 20 12 33 12 33 1 2 3 1 2 3 27 39 27 39 28 40 28 40 27 41 27 41 28 42 28 42 23 49 23 49 24 50 24 50 21 49 21 49 22 50 22 -48.425 75.0715 -169.7768 -75.1024 165.5865 48.9351 157.0154 37.7043 -78.9471 56.9911 -63.8121 175.3626 -174.9214 64.2754 -56.5499 -175.1975 64.2826 -56.7857 56.6799 -63.84 175.0918 -61.9632 113.5229 177.2148 -7.2992 54.3244 -130.1896 175.4147 -2.3067 -65.1887 117.0899 61.1494 -116.572 -31.9891 152.1288 -148.9187 35.1992 84.6866 -91.1956 -3.7879 177.0606 -179.3428 1.5056 -176.6815 3.2071 -1.0858 178.8028 155.7639 -85.3363 30.382 -25.0723 93.8275 -150.4542 -0.873 -179.8531 179.9211 0.941 -178.808 0.446 -1.0379 178.2161 178.7698 0.7345 0.9992 -177.0361 -176.2814 4.4943 -0.3173 -179.5416 175.992 -5.1081 0.0946 178.9945 -0.0181 179.9148 -179.9075 0.0254 -0.2413 -179.4327 178.6869 -0.5045 0.6919 -179.2409 179.8652 -0.0676 -177.8619 -57.1672 61.7382 2.9551 123.6498 -117.4448 0.3293 179.993 -178.9302 0.7335 0.4279 -179.7418 179.6404 -0.5293 -0.2538 -179.8261 177.7772 -1.7951 0.0195 179.7752 -178.8849 0.8708 0.4341 179.8336 -179.228 0.1715 -0.3097 179.8116 179.8605 -0.0183 -0.4721 -179.8713 179.0982 -0.301 0.0867 179.9655 -179.668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363.24740959999974 AuxInfo=1/0/N:25,26,27,28,21,23,22,24,16,18,17,19,15,12,13,11,8,9,10,14,7,6,20,1,2,3,5,4/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(18,19)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:50FFFONCC3C3C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s6;s6;s5s8;s7;s8;s13;s12s14;s9;s10;s9;s10;s1s2s3s14;s16;s17;s18;s19;s5;s5;s21s23;s22s24;s11;s11;s12;s13;s15;s4;s16;s17;s18;s19;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.108848 0.000000 2.109794 2.116607 0.000000 7.269250 7.180214 6.842435 0.000000 6.344970 5.261174 5.038889 4.070458 0.000000 6.568994 6.503418 6.513277 1.453210 4.382408 0.000000 5.075635 5.009891 5.016109 2.402534 3.761542 1.529745 0.000000 4.858306 4.306043 4.329039 2.975208 2.481530 2.561752 1.411525 0.000000 7.077631 7.377319 7.361783 2.417823 5.876463 1.528940 2.567917 3.885853 0.000000 7.420824 6.995962 7.358282 2.352765 4.525881 1.525549 2.555042 3.126271 2.481491 0.000000 6.185654 5.298986 5.344017 2.960082 1.501802 3.000698 2.556274 1.512055 4.520897 3.044258 0.000000 4.221599 4.670669 4.644914 3.493809 4.856825 2.538939 1.402999 2.425471 2.860433 3.662903 3.829157 0.000000 3.686732 2.970309 3.007825 4.289775 2.814131 3.845345 2.432409 1.406232 4.996884 4.440892 2.511325 2.782349 0.000000 2.422447 2.396083 2.393648 4.982485 4.181036 4.342196 2.812653 2.436674 5.145773 5.149585 3.806456 2.411675 1.397140 0.000000 2.827444 3.506937 3.466855 4.662467 5.039237 3.834383 2.440993 2.816964 4.251600 4.838975 4.328437 1.394997 2.422956 1.399722 0.000000 7.182695 7.530752 7.821912 3.725606 6.776948 2.541481 3.259159 4.590203 1.404019 2.987726 5.350722 3.197433 5.543825 5.496787 4.466952 0.000000 8.752386 8.261529 8.534424 2.672255 5.052216 2.524701 3.785457 4.217039 3.236328 1.402092 3.719701 4.951266 5.589628 6.426392 6.163605 3.847278 0.000000 7.838574 8.348847 8.032521 2.712423 6.592307 2.543131 3.558680 4.816182 1.400150 3.596170 5.378303 3.738072 5.904173 6.007946 5.061045 2.422156 3.983670 0.000000 7.136811 6.501330 7.261528 3.624697 4.793519 2.547748 2.957706 3.313669 3.366043 1.401770 3.348470 3.859669 4.369324 5.013587 4.807427 3.358042 2.427486 4.674034 0.000000 1.344234 1.344721 1.344843 6.441240 5.050737 5.847098 4.317452 3.802007 6.612118 6.605283 5.005342 3.802757 2.497877 1.505118 2.531234 6.880032 7.880412 7.435968 6.347421 0.000000 8.007102 8.599150 8.838385 4.831914 8.124364 3.827509 4.537752 5.912241 2.427392 4.295158 6.718418 4.232688 6.793144 6.581316 5.400680 1.396357 4.954170 2.795222 4.659942 7.886897 0.000000 9.689578 8.987611 9.486063 4.037815 5.743029 3.813835 4.928760 5.189598 4.464453 2.423852 4.504338 6.084997 6.484637 7.389436 7.223343 4.796488 1.397273 5.261894 2.799543 8.781841 5.821810 0.000000 8.600526 9.324402 9.026364 4.104650 7.973221 3.830313 4.758755 6.090900 2.426376 4.739785 6.742365 4.655201 7.091542 7.014659 5.901922 2.794976 5.062429 1.398707 5.682398 8.376887 2.419118 6.212027 0.000000 8.264088 7.408023 8.363987 4.720885 5.520029 3.828374 4.327337 4.489711 4.557280 2.422413 4.205819 5.237308 5.472208 6.204347 6.110393 4.411943 2.797095 5.799148 1.397550 7.441948 5.571056 2.421368 6.723410 0.000000 6.610048 5.886389 5.105190 3.999627 1.493732 4.685747 4.135356 3.096388 6.052017 5.182921 2.462765 5.116244 3.403701 4.563344 5.307577 7.151421 5.604928 6.471170 5.758347 5.395047 8.404783 6.494068 7.836851 6.628981 0.000000 7.665975 6.344903 6.313354 4.947641 1.493454 5.345272 4.988816 3.774138 6.869269 5.125161 2.455181 6.188868 4.167109 5.557345 6.439042 7.742902 5.344303 7.596939 5.314220 6.342659 9.110934 5.723608 8.989499 5.698656 2.452329 0.000000 8.677565 9.438154 9.395421 4.986707 8.653376 4.334406 5.160309 6.557684 2.805525 5.026084 7.321228 4.863295 7.480213 7.268049 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5.761929 7.086219 3.447340 5.625914 7.729870 5.668785 8.084710 8.008908 6.888649 3.912523 5.758899 2.175932 6.632984 9.341779 3.435265 6.850865 1.095916 7.599678 8.867452 9.993546 2.177955 7.700506 8.153261 7.091972 4.841839 9.075209 7.114647 4.694365 5.007611 5.285047 2.498793 6.883590 4.345401 7.233283 0.000000 8.624447 7.601033 8.806873 5.812651 5.987036 4.750899 5.039539 5.099437 5.364289 3.445343 4.837559 5.882645 5.953968 6.672098 6.650947 5.044619 3.919098 6.623324 2.175337 7.810755 6.096159 3.438267 7.458636 1.095886 7.258652 6.047114 7.239163 2.180116 3.895011 5.017070 6.218443 6.316347 7.457269 6.616444 4.235104 5.012709 7.113378 2.496768 6.219483 4.346579 8.459775 0.000000 5.779104 5.262880 4.182750 3.991074 2.125573 4.548392 3.774837 2.795183 5.881260 5.246435 2.698395 4.527357 2.845295 3.817618 4.564512 6.896167 5.869029 6.408633 5.824793 4.587231 8.155815 6.897127 7.751544 6.864243 1.104082 3.404503 8.538710 7.350278 3.745718 2.941610 5.439224 2.707577 5.486529 3.682777 6.874723 5.803103 5.976849 5.729175 8.979382 7.556863 8.316946 7.499452 0.000000 7.502263 6.793551 5.936261 3.922204 2.173614 4.810428 4.566673 3.666886 6.228954 5.153002 2.803152 5.650404 4.196947 5.373330 6.009361 7.376132 5.344055 6.643628 5.890414 6.269494 8.653782 6.209547 8.041952 6.690366 1.118782 2.794712 8.953705 6.838518 3.711034 2.555075 6.464867 3.995338 7.004665 3.901755 7.412965 5.142515 6.050509 6.113568 9.541106 6.655420 8.533802 7.434981 1.799495 0.000000 6.920199 5.943635 5.016501 5.349535 2.121602 5.951979 5.273543 4.064587 7.400272 6.315790 3.412510 6.146394 3.989439 5.114752 6.098416 8.394924 6.745602 7.970729 6.758099 5.607898 9.713287 7.530556 9.352898 7.546927 1.104355 2.677693 10.149485 7.909297 4.207621 3.724030 7.111392 3.376789 7.028287 5.219886 8.274740 6.722362 7.489278 6.745971 10.512344 8.076703 9.912755 8.099848 1.784790 1.801997 0.000000 7.938755 6.380803 6.283503 6.147234 2.117937 6.455155 5.923614 4.581775 8.008253 6.239727 3.409335 7.014111 4.660634 6.004211 7.067401 8.807628 6.539109 8.826675 6.316959 6.528016 10.207564 6.889041 10.228140 6.684131 2.675206 1.104880 10.859039 6.964881 3.559468 3.891926 8.014640 3.871546 8.085292 6.388843 8.461707 6.794408 8.491786 6.406243 10.887208 7.392804 10.920945 7.046434 3.664724 3.120063 2.424122 0.000000 8.554281 7.227333 7.152829 5.063705 2.179750 5.494814 5.389573 4.301440 7.024683 5.064129 2.813332 6.687651 4.913392 6.319983 7.098207 7.904491 5.065504 7.760350 5.336838 7.195911 9.275417 5.335157 9.156698 5.598862 2.799975 1.118883 9.844237 5.601901 2.880302 2.832103 7.556251 4.473258 8.180215 5.508439 7.657448 5.257792 7.381316 5.710384 10.009394 5.720058 9.811828 6.149065 3.821966 2.681175 3.121205 1.797420 0.000000 7.738989 6.098139 6.523468 5.647823 2.122714 5.617847 5.191812 3.953659 7.134834 5.082402 2.692105 6.359244 4.273747 5.646386 6.567736 7.741000 5.441439 8.130933 4.883685 6.371974 9.147027 5.601131 9.483481 5.066815 3.404226 1.104541 9.943532 5.428912 2.291460 3.296967 7.309831 3.692537 7.617484 6.100354 7.260312 5.942598 7.976540 5.003053 9.726390 6.210663 10.283723 5.328445 4.229803 3.814474 3.668642 1.787901 1.799481 0.000000 9.485295 10.439556 10.453241 6.159588 9.939965 5.501610 6.303981 7.731852 3.946971 6.119352 8.569793 5.918954 8.604511 8.313215 7.037969 3.444038 6.518233 3.446471 6.659187 9.566863 2.183872 7.374299 2.181182 7.497342 10.151464 10.967686 1.095591 7.828891 8.755236 8.157108 4.909056 9.665947 7.061849 6.207873 4.340691 6.440828 4.345924 6.708856 2.518036 7.908655 2.514819 8.112239 9.589480 10.019415 11.219407 11.954478 10.931988 11.028541 0.000000 10.643414 9.650400 10.526697 6.073763 6.752482 5.478485 6.301791 6.386764 6.062345 3.937986 5.674465 7.402753 7.520140 8.450898 8.408271 6.073101 3.445588 6.977836 3.444085 9.719064 6.998550 2.183331 7.799144 2.181353 7.843130 6.496135 7.817801 1.095768 4.840659 5.408778 7.651961 7.820032 9.301939 7.038888 5.632869 4.353290 7.247699 4.345002 7.293285 2.514950 8.618127 2.515289 8.279833 7.672518 8.695199 7.517441 6.156538 5.932104 8.648914 0.000000 0.2180004 0.1266803 0.0967146 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= 311 311 311 311 311 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 22578 NPrTT= 116094 LenC2= 19185 LenP2D= 59138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 4.10D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 310 310 310 310 310 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1317.04611393458 -1317.17729501879 -0.131181084215 -1317.45895166126 -0.281656642462 -1317.47230757227 -0.013355911015 -1317.48149480167 -0.009187229403 -1317.48265011253 -0.001155310859 -1317.48270992271 -0.000059810178 -1317.48272897629 -0.000019053583 -1317.48273373985 -0.000004763559 -1317.48274541632 -0.000011676471 -1317.48274197502 0.000003441306 -1317.48274621208 -0.000004237066 -1317.48274625216 -0.000000040081 -1317.48274625339 -0.000000001229 -1317.48274625362 -0.000000000222 -1317.48274625367 -0.000000000051 -1317.48274625 16 1.312502749770e+03 -8.403213772769e+03 3.112209427680e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 402653184 MDV= 402437659 LenX= 402437659 LenY= 402332242 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. -1.63927258e+00 -1.63388944e-01 -5.20551613e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 9 9 9 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003081643 0.069662698 0.018484334 0.009117983 -0.051117178 0.053500581 0.032378019 -0.018088781 -0.065281482 -0.005481503 -0.011137426 -0.021372183 -0.014095187 -0.007170729 -0.005721915 -0.000630559 -0.000343822 -0.000403666 -0.006333118 0.007733529 0.004898492 0.001865193 -0.006715530 -0.001238704 0.003297663 -0.004509042 0.003224204 0.005247900 0.004338551 -0.000372508 0.001695922 -0.012531638 0.000662674 -0.004318140 0.010068151 0.001316438 0.005483030 -0.009234214 -0.001159777 0.006995907 0.006576569 0.003956872 0.004812650 0.009053161 0.001929972 0.001844436 -0.001375549 0.005821340 -0.004663128 0.001767488 -0.008826525 0.002446832 -0.001693848 -0.007670770 0.003027756 0.004218385 0.002576371 -0.036370172 -0.001920766 -0.006902460 -0.001683888 0.003107148 0.009329884 -0.006515065 -0.003796439 -0.004823438 -0.003401506 0.004437449 -0.007639725 0.002059849 -0.001830847 0.009807168 0.012280350 0.002450000 0.010283869 0.013772400 0.005595316 0.006782358 -0.006345117 0.009208653 0.000416030 -0.004427147 -0.007854394 0.006995191 0.003806672 -0.000195645 -0.005257418 0.006479448 -0.000862595 0.002707760 -0.000602025 -0.001456135 0.000199585 -0.003514196 0.000387916 -0.001736917 0.002952228 0.001741443 0.000855513 0.004929646 0.005184907 -0.003638742 0.000692055 -0.001372493 0.002716911 0.000583653 0.000001405 -0.000354790 -0.000276372 -0.001042843 -0.001417065 0.003540650 0.001934801 0.001121414 -0.001022912 0.001691785 0.004168549 -0.003500122 -0.002641497 -0.001873274 -0.001719254 0.002117591 -0.003839841 0.001409957 -0.000927080 0.004508287 0.000099144 0.001906036 -0.000198605 -0.009829418 -0.003088646 -0.003586985 0.001126843 -0.001283582 -0.000927096 0.001163580 -0.000663761 -0.001863666 -0.008922091 -0.000482134 -0.005134267 -0.001322189 -0.000145749 0.001861715 -0.002969810 0.003983303 0.000285860 -0.002085202 -0.003683922 0.002830447 0.069662698 0.011985678 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1317.50877917815 -1317.50881946272 -0.000040284568 -1317.50881885096 0.000000611758 -1317.50881978151 -0.000000930550 -1317.50881981704 -0.000000035529 -1317.50881983133 -0.000000014289 -1317.50881983319 -0.000000001860 -1317.50881983317 0.000000000013 -1317.50881983316 0.000000000008 -1317.50881983 9 1.311013433574e+03 -8.331907916045e+03 3.077548171879e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337466 IEndB= 337466 NGot= 402653184 MDV= 402437659 LenX= 402437659 LenY= 402332242 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.17734 1.17440 0.81374 0.74762 0.45603 0.82085 0.83765 0.92149 0.06074 0.00077 -0.19743 1.17439 0.81384 0.75133 0.43347 0.85312 0.82899 0.90446 -0.00183 0.00616 -0.18678 1.17427 0.81402 0.72365 0.72794 0.86465 0.85698 0.93218 0.10936 0.08191 0.20761 1.17436 0.81392 0.75097 0.57420 0.93194 0.93131 0.75969 0.05271 0.14154 0.22593 1.17434 0.81382 0.74793 0.62375 0.93996 0.93246 0.75079 0.19340 0.09096 0.19799 1.17428 0.81399 0.75333 0.40953 0.86164 0.94250 0.83095 -0.12340 -0.18025 0.21502 1.17436 0.81399 0.74828 0.60141 0.91771 0.93871 0.76265 0.08676 0.15621 0.23712 1.17436 0.81395 0.75122 0.54878 0.82451 0.87041 0.92570 0.17595 0.09681 0.16585 1.17437 0.81401 0.75146 0.56282 0.83599 0.84228 0.93870 0.13151 0.11331 0.21844 1.17438 0.81403 0.74932 0.56226 0.81352 0.86407 0.93740 0.17452 0.11784 0.21960 1.17436 0.81400 0.74884 0.55821 0.86721 0.85433 0.90148 0.21184 0.17698 0.11033 1.17490 0.81363 0.81259 0.38038 0.90190 0.68188 0.69457 0.11333 0.10141 0.08387 1.17441 0.81411 0.75405 0.53646 0.81021 0.86190 0.93391 0.14734 0.10804 0.11396 1.17442 0.81412 0.75427 0.53580 0.85444 0.84776 0.90162 0.19432 0.15393 -0.00661 1.17442 0.81413 0.75491 0.53023 0.81558 0.85993 0.92750 0.18780 0.10600 0.05580 1.17441 0.81412 0.75394 0.53784 0.84379 0.84147 0.92076 0.08975 0.10791 0.16766 1.17429 0.81432 0.73272 0.69851 0.93200 0.94263 0.80179 0.22082 0.21669 0.10237 1.17430 0.81432 0.73421 0.68803 0.93878 0.79134 0.94316 0.21887 0.09286 0.22560 1.17442 0.81416 0.75497 0.54436 0.82004 0.87385 0.90891 0.20146 0.17423 -0.02432 1.17442 0.81415 0.75473 0.54561 0.84608 0.85324 0.90310 0.13418 0.18226 0.03732 0.51113 0.23974 0.50851 0.22615 0.51352 0.21218 0.50379 0.17791 0.51205 0.22115 0.48535 0.16391 0.51697 0.23841 0.51275 0.21709 0.51426 0.23446 0.51617 0.22531 0.51589 0.25432 0.51594 0.25890 0.51588 0.25709 0.51606 0.25444 0.51388 0.24624 0.50867 0.29562 0.51323 0.26117 0.51313 0.26362 0.50950 0.29746 0.51351 0.25790 0.51557 0.25347 0.51573 0.25530 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 F F F O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.166542 -0.166206 -0.168299 -0.461710 -0.125889 -0.118762 0.219880 0.257716 0.364150 0.422853 -0.492557 -0.356556 -0.465391 0.302418 -0.437202 -0.347552 -0.382881 -0.426932 -0.417577 0.241545 -0.254392 -0.224061 -0.226286 -0.251640 -0.636132 -0.621473 -0.242085 -0.245085 0.249126 0.265335 0.274303 0.318296 0.266804 0.350734 0.244625 0.270153 0.251285 0.258519 0.229794 0.225163 0.227032 0.229495 0.239879 0.195703 0.225598 0.223254 0.193031 0.228593 0.230958 0.228967 0.00000 -1.70824655e+00 -1.79648896e-01 -3.88392187e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3419 -0.4566 -0.9872 4.4761 -185.5207 -148.7679 -153.6871 -7.9013 -5.1292 -1.1977 -22.8622 13.8907 8.9715 -7.9013 -5.1292 -1.1977 -111.7804 16.4446 25.6943 -34.0263 -16.3059 -19.4799 -10.8097 7.2602 14.5040 13.7611 -8802.6473 -4663.4518 -1496.1511 75.3998 55.8330 90.6890 -127.6421 55.9356 -193.8298 -1910.1494 -1602.7553 -995.0103 -68.5109 -32.1435 31.0788 0 -1317.5088198 4.554E-9 3.272E-5 -16.9974492,10.327363,6.6700862,-5.8744208,-3.8134693,-0.8904946 C01 [X(C23H22F3N1O1)] -1.7082466 -0.1796489 -0.3883922 @ 0.000039260 0.000087423 0.000032466 0.000014141 -0.000005756 0.000036299 0.000002124 0.000005957 0.000011681 0.000069732 0.000004379 0.000073524 0.000104672 0.000046451 0.000011421 -0.000031060 -0.000047873 -0.000012051 0.000027203 -0.000006636 0.000021641 -0.000047264 -0.000014307 0.000020913 -0.000018936 0.000017466 0.000011639 -0.000009549 0.000037705 -0.000010399 -0.000075127 0.000085795 -0.000043659 0.000016582 -0.000007177 0.000002798 0.000031424 0.000007845 -0.000004043 0.000122639 0.000004903 0.000017189 -0.000035219 -0.000000550 0.000012582 0.000018095 -0.000015983 -0.000035850 0.000007811 -0.000006500 -0.000002422 0.000005078 0.000005172 0.000004828 -0.000003115 -0.000009427 -0.000007378 -0.000195059 -0.000110093 -0.000075139 -0.000018031 0.000018635 -0.000031026 0.000006314 -0.000000236 0.000012722 0.000000712 -0.000002111 0.000009682 -0.000012202 -0.000007254 -0.000024679 -0.000025929 -0.000015186 -0.000068361 -0.000032887 -0.000005745 -0.000036307 0.000012235 -0.000019884 0.000017737 0.000008234 0.000015887 -0.000020055 0.000012695 -0.000013481 0.000040349 -0.000003687 -0.000014430 -0.000013051 0.000005249 -0.000006842 0.000005869 0.000004493 0.000008822 0.000035332 -0.000000445 -0.000019739 0.000000552 -0.000011907 -0.000021263 -0.000005525 -0.000008338 0.000003624 -0.000008128 0.000001192 0.000000050 0.000003903 -0.000022455 0.000016646 0.000017023 -0.000009504 -0.000010462 -0.000008865 -0.000002690 -0.000004860 -0.000008508 0.000011501 0.000007734 -0.000001420 0.000012174 -0.000002506 0.000012842 -0.000008909 -0.000004902 -0.000016076 -0.000004095 -0.000017873 -0.000016223 0.000035416 0.000016292 0.000014589 -0.000016034 -0.000006623 0.000013117 -0.000008500 0.000002511 0.000002634 0.000020163 0.000002915 0.000018897 -0.000007548 0.000002562 -0.000006459 0.000012868 -0.000011998 0.000005297 0.000006487 0.000010923 -0.000011905 363.24740959999974 AuxInfo=1/0/N:25,26,27,28,21,23,22,24,16,18,17,19,15,12,13,11,8,9,10,14,7,6,20,1,2,3,5,4/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(18,19)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:50FFFONCC3C3C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s6;s6;s5s8;s7;s8;s13;s12s14;s9;s10;s9;s10;s1s2s3s14;s16;s17;s18;s19;s5;s5;s21s23;s22s24;s11;s11;s12;s13;s15;s4;s16;s17;s18;s19;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000264984 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C23H22F3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 363.24740959999974 0 1 AuxInfo=1/0/N:25,26,27,28,21,23,22,24,16,18,17,19,15,12,13,11,8,9,10,14,7,6,20,1,2,3,5,4/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(18,19)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:50FFFONCC3C3C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s6;s6;s5s8;s7;s8;s13;s12s14;s9;s10;s9;s10;s1s2s3s14;s16;s17;s18;s19;s5;s5;s21s23;s22s24;s11;s11;s12;s13;s15;s4;s16;s17;s18;s19;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12984.inp" -scrdir="/scratch/" chk=000264984-Freq.chk nprocshared=4 mem=3GB #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 000264984 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 19 19 19 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000274 0.000069 0.094605 0.024231 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.818290e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2625.8374621032 324 760 324 101 101 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363.24740959999974 AuxInfo=1/0/N:25,26,27,28,21,23,22,24,16,18,17,19,15,12,13,11,8,9,10,14,7,6,20,1,2,3,5,4/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(18,19)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:50FFFONCC3C3C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s6;s6;s5s8;s7;s8;s13;s12s14;s9;s10;s9;s10;s1s2s3s14;s16;s17;s18;s19;s5;s5;s21s23;s22s24;s11;s11;s12;s13;s15;s4;s16;s17;s18;s19;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.268920 0.000000 2.268617 2.261842 0.000000 7.247910 7.248586 6.809292 0.000000 6.395537 5.206841 5.013567 4.273637 0.000000 6.599023 6.582561 6.553117 1.492096 4.477891 0.000000 5.089726 5.057464 5.055666 2.446049 3.834097 1.552603 0.000000 4.897277 4.331046 4.350672 3.055875 2.509621 2.602777 1.436211 0.000000 7.089688 7.452322 7.436406 2.487199 6.011169 1.554870 2.601278 3.944046 0.000000 7.528167 7.117963 7.438337 2.420501 4.535543 1.542568 2.589576 3.155224 2.492682 0.000000 6.238406 5.299428 5.338066 3.148015 1.482848 3.091918 2.620711 1.534763 4.632966 3.075150 0.000000 4.196493 4.718516 4.686888 3.496350 4.926524 2.576092 1.418414 2.454738 2.901429 3.748173 3.894515 0.000000 3.733004 2.993206 3.029421 4.336408 2.811967 3.886822 2.453100 1.412274 5.050560 4.501140 2.518050 2.798198 0.000000 2.434225 2.434830 2.435207 5.004993 4.201252 4.394311 2.843179 2.463220 5.203998 5.246624 3.838766 2.427258 1.411845 0.000000 2.787796 3.556838 3.515553 4.667817 5.093445 3.886978 2.473235 2.854348 4.305781 4.948856 4.386900 1.408933 2.443786 1.409022 0.000000 7.116128 7.518155 7.842801 3.821330 6.830185 2.586510 3.238352 4.584560 1.419933 3.067694 5.406211 3.180188 5.525357 5.480803 4.453615 0.000000 8.863103 8.398560 8.604345 2.754299 5.101977 2.557375 3.838890 4.271968 3.267481 1.416265 3.791436 5.039254 5.666768 6.530473 6.274348 3.976439 0.000000 7.935186 8.521833 8.209731 2.780302 6.851735 2.581910 3.673083 4.967024 1.414910 3.567107 5.575399 3.856713 6.056942 6.162484 5.200432 2.436660 3.926969 0.000000 7.333978 6.681875 7.430660 3.714135 4.755025 2.577677 3.010369 3.356394 3.350530 1.415995 3.346393 3.988678 4.472645 5.173796 4.981231 3.371373 2.442525 4.634036 0.000000 1.414038 1.422428 1.424948 6.447708 5.042742 5.894514 4.343459 3.820827 6.665802 6.705961 5.019628 3.814615 2.508069 1.500624 2.533656 6.859703 7.986248 7.587151 6.524216 0.000000 7.953213 8.605400 8.900898 4.942370 8.216563 3.887839 4.553286 5.939958 2.461019 4.364876 6.802219 4.251916 6.806061 6.595499 5.417970 1.410264 5.066574 2.818400 4.655983 7.894066 0.000000 9.862728 9.174540 9.609129 4.142515 5.780565 3.860089 5.001422 5.266487 4.482298 2.453217 4.577624 6.200956 6.599004 7.537231 7.373819 4.912569 1.411593 5.175685 2.819652 8.941005 5.906261 0.000000 8.697136 9.498877 9.229571 4.192325 8.238507 3.887763 4.875579 6.243773 2.459877 4.732233 6.941350 4.782213 7.248267 7.175740 6.050110 2.816682 5.030186 1.414965 5.641227 8.537550 2.439020 6.129098 0.000000 8.518092 7.638239 8.578138 4.836926 5.482242 3.876036 4.400928 4.559881 4.543857 2.456087 4.221754 5.384538 5.611488 6.401369 6.312933 4.436647 2.823236 5.730980 1.413254 7.667014 5.556650 2.442400 6.639104 0.000000 6.592950 5.752100 4.943419 4.259259 1.478360 4.859298 4.267745 3.136903 6.313456 5.251778 2.463356 5.236941 3.349027 4.543840 5.370134 7.330335 5.703756 6.894988 5.776788 5.305665 8.647562 6.565761 8.285467 6.634366 0.000000 7.669933 6.211879 6.241861 5.235945 1.476713 5.471242 5.058995 3.792336 7.024441 5.159463 2.461037 6.245112 4.137174 5.539440 6.463477 7.805774 5.454558 7.879295 5.248866 6.284089 9.206260 5.809006 9.272741 5.621979 2.451697 0.000000 8.707744 9.540676 9.548039 5.099232 8.847794 4.406041 5.240559 6.661935 2.851380 5.064888 7.475946 4.951973 7.579107 7.370171 6.148647 2.450456 5.525722 2.452083 5.659335 8.679230 1.415194 6.460552 1.411576 6.573809 9.076742 9.872832 0.000000 9.716621 8.842905 9.605074 5.014270 5.959885 4.382916 5.235764 5.394087 5.013904 2.842219 4.770523 6.351782 6.583233 7.489241 7.397617 5.110935 2.452225 5.963883 2.450213 8.807530 6.126561 1.414850 6.856913 1.413265 6.997215 5.895156 6.937792 0.000000 6.661454 5.494696 5.948706 3.776658 2.102247 3.419504 3.084738 2.156549 4.892244 2.921141 1.107025 4.341768 3.043643 4.319543 4.854848 5.449731 3.624800 5.982715 2.780537 5.456674 6.856434 4.111887 7.291235 3.397105 3.385126 2.525799 7.674399 4.021502 0.000000 7.019513 6.300641 6.142088 2.362279 2.161464 2.694119 2.772377 2.176149 4.229599 2.656109 1.111606 4.153712 3.389722 4.595433 4.907705 5.201165 3.053384 4.987141 3.353394 5.875085 6.550754 3.964017 6.385701 4.204364 2.677167 2.909090 7.064743 4.468224 1.776595 0.000000 4.819165 5.628124 5.580571 3.735263 5.911972 2.762554 2.173760 3.446376 2.458739 3.995440 4.787243 1.092879 3.891024 3.411947 2.157582 2.539510 5.209129 3.263222 4.319893 4.688137 3.369826 6.392251 3.946456 5.692455 6.166207 7.201788 3.995440 6.601917 5.188510 4.880192 0.000000 4.127962 2.872042 2.932674 5.035923 2.361603 4.742658 3.428992 2.142176 6.023652 5.168963 2.638529 3.893630 1.095980 2.196770 3.448344 6.533197 6.217332 7.017817 5.070162 2.740778 7.845621 7.029537 8.257696 6.043561 2.984731 3.544617 8.628093 6.961083 3.097611 3.637674 4.986459 0.000000 2.429046 3.831616 3.763497 5.551949 6.147086 4.753434 3.460788 3.947924 4.895708 5.863029 5.480307 2.178070 3.438606 2.179347 1.093619 4.867130 7.194474 5.675202 5.860888 2.761380 5.602047 8.300609 6.319655 7.177881 6.356350 7.523426 6.289340 8.300436 5.929387 5.983181 2.487316 4.361705 0.000000 6.807182 7.041461 6.336373 0.991775 4.451593 2.026533 2.504247 3.139841 2.768241 3.279167 3.513169 3.263635 4.212078 4.708285 4.316392 4.117788 3.740122 2.836249 4.472927 6.086686 5.144036 5.132624 4.191501 5.691527 4.177669 5.583743 5.181066 5.969813 4.319244 2.882656 3.486437 4.952523 5.123026 0.000000 6.748029 6.929364 7.548021 4.223590 6.550627 2.788637 3.121867 4.300842 2.183992 2.944386 5.128843 3.098260 5.147369 5.122559 4.221172 1.095360 4.048553 3.433436 2.775234 6.451027 2.167158 4.808919 3.911814 3.799352 7.245292 7.461936 3.436831 4.711203 4.998530 5.112606 2.704932 6.108815 4.678660 4.599104 0.000000 9.218303 8.908526 8.848164 2.386115 5.351064 2.737247 4.140967 4.631168 3.327662 2.169613 4.151100 5.309687 6.041965 6.887275 6.583366 4.310841 1.093688 3.597087 3.429952 8.356003 5.286174 2.181661 4.724003 3.916872 5.677282 5.762289 5.469828 3.446041 4.238530 3.208842 5.413204 6.604274 7.483711 3.327591 4.627546 0.000000 8.226696 8.764257 8.222845 2.356045 6.587010 2.774443 3.886599 5.000332 2.173360 3.805265 5.436912 4.258891 6.124038 6.361634 5.546347 3.429595 3.943932 1.094035 5.060866 7.776315 3.911874 5.259618 2.175814 6.142608 6.437327 7.591944 3.439688 6.231238 5.979777 4.709503 3.855316 7.003458 6.099567 2.295002 4.340799 3.350069 0.000000 6.414803 5.785355 6.707214 4.100646 4.750572 2.788141 2.677782 3.018684 3.490362 2.181431 3.408232 3.389400 3.883060 4.398648 4.199783 3.290348 3.438754 4.883691 1.096602 5.680296 4.585407 3.916111 5.838756 2.174494 5.809652 5.408737 5.724791 3.440004 2.891884 3.706927 3.797194 4.546459 5.026110 4.677800 2.469837 4.337941 5.407536 0.000000 8.224964 8.878762 9.385245 5.929256 8.925987 4.757493 5.271183 6.604624 3.449009 5.070245 7.506794 4.857300 7.367975 7.063812 5.875973 2.171815 5.816803 3.914092 5.092402 8.271495 1.095755 6.494437 3.434779 5.852540 9.463641 9.884131 2.181447 6.513501 7.451649 7.355946 3.989898 8.398548 5.946501 6.154770 2.486397 6.162214 5.007454 4.910580 0.000000 10.882305 10.188126 10.535693 4.766333 6.470724 4.729893 5.956067 6.196587 5.272579 3.443196 5.386066 7.174319 7.546813 8.528816 8.373591 5.776809 2.173900 5.753701 3.915590 9.935794 6.655332 1.095948 6.637077 3.436939 7.150727 6.357310 7.055374 2.179777 4.974930 4.659310 7.331203 7.930077 9.304887 5.748606 5.779756 2.510758 5.718715 5.012038 7.264864 0.000000 9.472974 10.376050 9.935495 4.790007 8.961520 4.756953 5.761928 7.086219 3.447339 5.625913 7.729870 5.668785 8.084710 8.008908 6.888649 3.912522 5.758899 2.175931 6.632984 9.341779 3.435264 6.850865 1.095915 7.599677 8.867452 9.993546 2.177955 7.700505 8.153261 7.091972 4.841839 9.075208 7.114646 4.694365 5.007610 5.285047 2.498792 6.883589 4.345401 7.233282 0.000000 8.624447 7.601033 8.806872 5.812651 5.987035 4.750899 5.039539 5.099437 5.364289 3.445343 4.837559 5.882644 5.953968 6.672098 6.650947 5.044619 3.919098 6.623324 2.175337 7.810755 6.096159 3.438267 7.458637 1.095886 7.258652 6.047114 7.239163 2.180116 3.895011 5.017070 6.218444 6.316347 7.457269 6.616444 4.235105 5.012709 7.113378 2.496768 6.219483 4.346580 8.459775 0.000000 5.779104 5.262880 4.182750 3.991074 2.125574 4.548392 3.774836 2.795183 5.881260 5.246435 2.698395 4.527356 2.845295 3.817618 4.564512 6.896167 5.869029 6.408632 5.824793 4.587232 8.155814 6.897127 7.751543 6.864244 1.104083 3.404504 8.538709 7.350278 3.745718 2.941610 5.439224 2.707577 5.486529 3.682776 6.874723 5.803102 5.976848 5.729175 8.979382 7.556862 8.316945 7.499451 0.000000 7.502264 6.793551 5.936260 3.922204 2.173614 4.810429 4.566674 3.666886 6.228954 5.153002 2.803152 5.650404 4.196948 5.373331 6.009362 7.376133 5.344056 6.643629 5.890415 6.269495 8.653782 6.209547 8.041953 6.690366 1.118782 2.794712 8.953706 6.838519 3.711034 2.555076 6.464868 3.995338 7.004666 3.901756 7.412965 5.142515 6.050509 6.113569 9.541107 6.655420 8.533802 7.434981 1.799495 0.000000 6.920199 5.943635 5.016501 5.349535 2.121602 5.951980 5.273543 4.064587 7.400272 6.315789 3.412509 6.146394 3.989439 5.114752 6.098416 8.394924 6.745602 7.970729 6.758099 5.607899 9.713286 7.530556 9.352897 7.546928 1.104354 2.677693 10.149484 7.909297 4.207621 3.724030 7.111392 3.376789 7.028287 5.219886 8.274740 6.722361 7.489278 6.745971 10.512344 8.076703 9.912755 8.099847 1.784790 1.801996 0.000000 7.938755 6.380803 6.283503 6.147234 2.117937 6.455155 5.923614 4.581775 8.008253 6.239727 3.409334 7.014111 4.660634 6.004211 7.067401 8.807628 6.539108 8.826675 6.316959 6.528016 10.207564 6.889040 10.228139 6.684131 2.675206 1.104880 10.859039 6.964881 3.559468 3.891926 8.014640 3.871546 8.085292 6.388842 8.461707 6.794408 8.491785 6.406243 10.887208 7.392804 10.920944 7.046433 3.664725 3.120062 2.424122 0.000000 8.554282 7.227333 7.152830 5.063705 2.179751 5.494814 5.389573 4.301440 7.024683 5.064128 2.813331 6.687650 4.913393 6.319983 7.098208 7.904491 5.065503 7.760350 5.336838 7.195912 9.275417 5.335156 9.156698 5.598862 2.799976 1.118883 9.844237 5.601901 2.880302 2.832103 7.556252 4.473258 8.180216 5.508439 7.657447 5.257791 7.381315 5.710384 10.009394 5.720057 9.811828 6.149064 3.821967 2.681175 3.121206 1.797420 0.000000 7.738990 6.098139 6.523468 5.647823 2.122714 5.617847 5.191813 3.953659 7.134834 5.082402 2.692105 6.359244 4.273748 5.646387 6.567737 7.741000 5.441439 8.130933 4.883685 6.371975 9.147027 5.601130 9.483481 5.066815 3.404226 1.104541 9.943532 5.428912 2.291461 3.296967 7.309832 3.692538 7.617484 6.100354 7.260313 5.942598 7.976540 5.003054 9.726390 6.210664 10.283722 5.328445 4.229804 3.814474 3.668642 1.787901 1.799480 0.000000 9.485295 10.439556 10.453240 6.159588 9.939966 5.501610 6.303981 7.731853 3.946972 6.119353 8.569794 5.918955 8.604511 8.313215 7.037969 3.444038 6.518234 3.446471 6.659187 9.566863 2.183872 7.374300 2.181183 7.497343 10.151464 10.967686 1.095592 7.828892 8.755236 8.157108 4.909056 9.665947 7.061849 6.207872 4.340691 6.440828 4.345924 6.708856 2.518036 7.908655 2.514818 8.112240 9.589479 10.019416 11.219406 11.954478 10.931988 11.028542 0.000000 10.643414 9.650399 10.526696 6.073763 6.752482 5.478485 6.301791 6.386764 6.062344 3.937986 5.674465 7.402753 7.520140 8.450897 8.408271 6.073100 3.445588 6.977836 3.444084 9.719064 6.998550 2.183330 7.799144 2.181352 7.843130 6.496135 7.817800 1.095767 4.840659 5.408778 7.651962 7.820031 9.301938 7.038888 5.632869 4.353290 7.247699 4.345002 7.293284 2.514950 8.618127 2.515289 8.279832 7.672518 8.695198 7.517440 6.156537 5.932104 8.648914 0.000000 C23H22F3NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 363.24740959999974 AuxInfo=1/0/N:25,26,27,28,21,23,22,24,16,18,17,19,15,12,13,11,8,9,10,14,7,6,20,1,2,3,5,4/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(18,19)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3/rA:50FFFONCC3C3C3C3CC3C3C3C3C3C3C3C3CC3C3C3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s6;s6;s5s8;s7;s8;s13;s12s14;s9;s10;s9;s10;s1s2s3s14;s16;s17;s18;s19;s5;s5;s21s23;s22s24;s11;s11;s12;s13;s15;s4;s16;s17;s18;s19;s21;s22;s23;s24;s25;s25;s25;s26;s26;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2180003 0.1266803 0.0967146 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= 22578 NPrTT= 116094 LenC2= 19185 LenP2D= 59138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 4.10D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 309 309 309 309 309 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1317.07603187400 -1317.23208368378 -0.156051809781 -1317.47199834308 -0.239914659295 -1317.49683657624 -0.024838233158 -1317.50633205498 -0.009495478743 -1317.50854581044 -0.002213755462 -1317.50865218558 -0.000106375134 -1317.50867683315 -0.000024647573 -1317.50873202735 -0.000055194199 -1317.50874521573 -0.000013188376 -1317.50874125322 0.000003962506 -1317.50874616172 -0.000004908497 -1317.50874625782 -0.000000096105 -1317.50874625941 -0.000000001591 -1317.50874625942 -0.000000000010 -1317.50874625949 -0.000000000071 -1317.50874625956 -0.000000000065 -1317.50874626 17 1.311014115631e+03 -8.331909138555e+03 3.077548814561e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 338002 IEndB= 338002 NGot= 402653184 MDV= 402437123 LenX= 402437123 LenY= 402331706 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. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652356 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.25D-14 1.00D-09 XBig12= 4.58D+02 7.53D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.25D-14 1.00D-09 XBig12= 9.55D+01 1.32D+00. 150 vectors produced by pass 2 Test12= 2.25D-14 1.00D-09 XBig12= 4.55D-01 5.15D-02. 150 vectors produced by pass 3 Test12= 2.25D-14 1.00D-09 XBig12= 2.55D-04 2.77D-03. 107 vectors produced by pass 4 Test12= 2.25D-14 1.00D-09 XBig12= 6.01D-08 1.53D-05. 15 vectors produced by pass 5 Test12= 2.25D-14 1.00D-09 XBig12= 6.58D-12 1.84D-07. 3 vectors produced by pass 6 Test12= 2.25D-14 1.00D-09 XBig12= 4.14D-15 4.02D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 725 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.648 -5.650 276.054 -9.472 6.064 212.584 458.339 1.048 489.291 -48.796 -2.712 441.094 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13463.200S Mon Mar 5 19:22:10 2018 -24.30140 -24.29413 -24.29336 -18.77983 -13.99382 -10.14610 -9.99144 -9.94327 -9.93777 -9.93250 -9.92796 -9.92643 -9.92352 -9.92211 -9.92159 -9.91879 -9.91481 -9.91471 -9.91400 -9.91318 -9.91256 -9.91228 -9.91168 -9.91119 -9.91112 -9.91063 -9.90990 -9.90626 -1.18041 -1.10687 -1.09929 -0.94984 -0.84091 -0.80647 -0.79018 -0.78039 -0.74163 -0.71341 -0.70397 -0.68308 -0.67982 -0.67908 -0.64718 -0.63911 -0.63539 -0.60942 -0.57219 -0.56374 -0.55482 -0.54895 -0.54447 -0.52979 -0.52188 -0.50731 -0.50706 -0.49434 -0.48198 -0.47164 -0.46398 -0.44119 -0.42827 -0.42330 -0.41842 -0.41397 -0.40682 -0.40231 -0.40074 -0.39621 -0.39487 -0.38365 -0.38255 -0.38146 -0.37969 -0.37718 -0.37221 -0.36292 -0.36048 -0.35232 -0.34907 -0.34274 -0.34111 -0.33613 -0.33125 -0.32950 -0.32543 -0.32466 -0.32252 -0.31886 -0.31335 -0.31087 -0.30584 -0.30390 -0.29191 -0.25596 -0.24120 -0.23802 -0.23493 -0.23389 -0.23032 -0.21920 -0.16505 -0.07868 -0.06081 -0.05325 -0.04869 -0.03747 -0.03525 0.02524 0.03704 0.04218 0.04948 0.07519 0.08016 0.08169 0.08902 0.09408 0.09761 0.10286 0.10567 0.11150 0.11630 0.12180 0.12599 0.13057 0.13274 0.13428 0.14020 0.14518 0.14909 0.15394 0.15757 0.16007 0.16267 0.16487 0.16980 0.17498 0.17684 0.18294 0.18927 0.19433 0.19603 0.20019 0.20566 0.21228 0.21821 0.22050 0.22988 0.23558 0.24024 0.24498 0.25211 0.25440 0.25956 0.26281 0.26413 0.26910 0.27315 0.27838 0.28125 0.28824 0.29421 0.29631 0.30079 0.30537 0.30913 0.31792 0.32924 0.33312 0.33653 0.33922 0.34256 0.34566 0.35058 0.35469 0.36011 0.36155 0.36644 0.36852 0.37470 0.37547 0.38057 0.38836 0.39348 0.39740 0.39924 0.40077 0.40459 0.40741 0.41526 0.42337 0.42793 0.42925 0.43714 0.43857 0.44882 0.45282 0.46221 0.46820 0.47390 0.47690 0.48738 0.49292 0.50473 0.51636 0.52119 0.53652 0.54239 0.55342 0.56788 0.57285 0.58902 0.59373 0.60680 0.60914 0.61127 0.61470 0.61989 0.62593 0.63511 0.63747 0.65841 0.66052 0.66649 0.67972 0.68604 0.69272 0.71278 0.72764 0.73798 0.75305 0.76046 0.77305 0.77781 0.79178 0.79774 0.81260 0.82971 0.84030 0.86134 0.87644 0.89033 0.89633 0.90605 0.91088 0.91525 0.92347 0.93326 0.94004 0.94943 0.95539 0.96283 0.96905 0.97780 0.98768 1.00604 1.00707 1.02475 1.02760 1.03543 1.05276 1.06754 1.07369 1.07983 1.08621 1.09408 1.10150 1.11233 1.12578 1.13088 1.13853 1.15079 1.15691 1.16997 1.17861 1.19123 1.21163 1.21519 1.24062 1.26686 1.27950 1.29520 1.30725 1.33082 1.37014 1.38586 1.40057 1.42685 1.45223 1.49917 1.51380 1.53413 1.54001 1.77880 1.80557 1.87093 2.20621 22.26126 22.34898 22.38222 22.42844 22.53554 22.55004 22.55244 22.55815 22.56719 22.58348 22.59279 22.59779 22.63724 22.67074 22.67675 22.68570 22.69440 22.71596 22.72686 22.75861 22.76932 22.79057 22.80759 31.53922 41.56302 52.90554 52.94308 53.07127 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 F F F O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.166547 -0.166234 -0.168320 -0.461725 -0.125801 -0.118875 0.220215 0.257860 0.364094 0.423368 -0.492931 -0.356500 -0.465536 0.302075 -0.436850 -0.347643 -0.383351 -0.426921 -0.417609 0.241662 -0.254440 -0.224060 -0.226259 -0.251660 -0.636139 -0.621420 -0.242045 -0.245106 0.249164 0.265367 0.274262 0.318269 0.266740 0.350729 0.244671 0.270312 0.251318 0.258500 0.229819 0.225155 0.227018 0.229507 0.239849 0.195692 0.225595 0.223246 0.193028 0.228566 0.230934 0.228956 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 26 27 28 F F F O N C C C C C C C C C C C C C C C C C C C C C C C -0.166547 -0.166234 -0.168320 -0.110995 -0.125801 -0.118875 0.220215 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