Gaussian 09 GINC-KIMIK2025 CBGUSER 000137392 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 387.29700959999974 1 1 AuxInfo=1/0/N:13,14,15,11,25,26,21,23,12,10,20,24,22,27,17,16,18,19,28,2,3,4,9,7,8,6,5,1/E:(1,2,3)(20,21,22)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.2,25.2,27.4/rA:49SFFFN4NN2N2N1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s5;s10;s6s11;s5;s5;s5;s6;s6;s1s16;s1s17;s16;s17;s20;s18;s19;s22s23;s21;s7s24s26;s2s3s4s22;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20955.inp" -scrdir="/scratch/" chk=000137392.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000137392 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 32 19 19 19 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 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 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 0 1 1 1 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 5 5 5 5 6 6 6 7 7 8 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 26 26 18 19 28 28 28 10 13 14 15 12 16 17 8 27 9 11 29 30 12 31 32 33 34 35 36 37 38 39 40 41 42 43 18 20 19 21 23 24 22 44 26 45 25 28 25 46 27 47 48 27 49 1.7816 1.7817 1.366 1.3659 1.3648 1.4835 1.5352 1.5351 1.5351 1.4688 1.418 1.4178 1.2507 1.3979 1.1414 1.5236 1.0964 1.0965 1.5264 1.0902 1.0895 1.0986 1.0983 1.0939 1.0927 1.095 1.0923 1.0939 1.0949 1.0939 1.094 1.0939 1.4091 1.4121 1.409 1.4121 1.4063 1.4063 1.3976 1.0846 1.3976 1.0848 1.3866 1.4915 1.3908 1.0883 1.3909 1.0891 1.0861 1.3866 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A89 18 10 10 10 13 13 14 12 12 16 8 5 5 5 11 11 29 10 10 10 12 12 31 6 6 6 11 11 33 5 5 5 35 35 36 5 5 5 38 38 39 5 5 5 41 41 42 6 6 18 6 6 19 1 1 16 1 1 17 16 16 22 17 17 26 20 20 25 18 18 25 19 19 27 22 22 23 21 21 27 7 7 24 2 2 2 3 3 4 1 5 5 5 5 5 5 6 6 6 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 19 13 14 15 14 15 15 16 17 17 27 11 29 30 29 30 30 12 31 32 31 32 32 11 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 18 20 20 19 21 21 16 23 23 17 24 24 22 44 44 26 45 45 25 28 28 25 46 46 27 47 47 23 48 48 27 49 49 24 26 26 3 4 22 4 22 22 101.8336 110.8234 110.8196 110.8305 108.0878 108.0784 108.0879 117.4028 117.4145 125.1035 112.8577 109.0389 108.3414 108.3789 111.3031 111.0079 108.6879 112.2983 111.012 110.8543 108.4227 109.2766 104.6684 110.9607 110.8036 111.1029 110.3077 110.4673 102.9402 108.5099 110.2239 107.9854 111.6637 109.9946 108.3964 110.3046 108.5003 107.9897 111.5638 108.4166 110.0025 108.0687 108.8776 108.0405 110.5633 110.6269 110.5757 121.0154 121.98 116.9831 121.0258 121.9805 116.9724 122.4188 116.7724 120.7883 122.4118 116.7724 120.7951 121.9818 122.1028 115.8837 121.9894 122.4776 115.5201 119.9825 119.9989 120.018 120.7378 120.8094 118.4528 120.7428 120.2448 119.0123 119.5143 121.3714 119.1139 119.9889 119.3569 120.654 120.251 120.2481 119.5004 105.1114 105.5534 113.6258 105.5631 113.5884 112.6243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A90 A91 7 7 8 8 9 9 34 34 -1 -2 180.3108 estimate D2E/DX2|estimate D2E/DX2 179.9223 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 D124 D125 D126 D127 D128 19 19 18 18 13 13 13 14 14 14 15 15 15 10 10 10 14 14 14 15 15 15 10 10 10 13 13 13 15 15 15 10 10 10 13 13 13 14 14 14 16 16 16 17 17 17 12 12 17 17 12 12 16 16 8 8 5 5 5 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 6 6 20 20 6 6 18 18 6 6 21 21 6 6 19 19 1 1 16 16 1 1 17 17 16 16 44 44 17 17 45 45 20 20 28 28 20 20 20 25 25 25 18 18 46 46 19 19 47 47 21 21 49 49 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 18 18 19 19 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 16 16 16 16 17 17 17 17 27 27 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 26 26 26 26 25 25 25 25 28 28 28 28 28 28 25 25 25 25 27 27 27 27 27 27 27 27 16 23 17 24 11 29 30 11 29 30 11 29 30 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 11 33 34 11 33 34 18 20 18 20 19 21 19 21 24 26 12 31 32 12 31 32 12 31 32 6 33 34 6 33 34 6 33 34 1 23 1 23 22 44 22 44 1 24 1 24 26 45 26 45 25 46 25 46 27 47 27 47 25 28 25 28 27 49 27 49 23 48 23 48 2 3 4 2 3 4 22 48 22 48 7 26 7 26 7 24 7 24 18.5228 -163.1129 -18.5617 163.0826 -58.4386 -179.7237 62.5109 61.5614 -59.7237 -177.4892 -178.4339 60.2809 -57.4845 -48.5493 74.0126 -167.7451 -170.1675 -47.6055 70.6367 73.0763 -164.3618 -46.1196 -73.7514 48.7315 167.9337 47.8692 170.352 -70.4458 164.6193 -72.8979 46.3044 60.0058 -179.8603 -59.7281 -61.6154 58.5185 178.6507 -178.3716 -58.2377 61.8945 87.3891 -35.5073 -149.2981 -89.5424 147.5612 33.7704 162.333 -19.4022 -20.9967 157.268 -162.3748 19.3568 20.9553 -157.313 90.234 -89.9933 -178.0206 -56.4589 59.4284 -58.5572 63.0045 178.8918 62.6509 -175.7874 -59.9001 -179.9281 -56.7459 56.3945 57.0418 -179.776 -66.6356 -56.4895 66.6927 179.8331 -2.0372 179.6627 179.6144 1.3144 -179.4108 2.7246 -1.0796 -178.9442 2.1148 -179.5942 -179.5333 -1.2423 179.3825 -1.9843 1.0476 179.6807 -179.164 0.8765 -0.7713 179.2692 179.1 -0.9782 0.716 -179.3622 0.2734 179.9933 178.2629 -2.0173 -0.2997 179.5316 -179.022 0.8094 0.3274 -179.9192 -179.3924 0.361 -179.7216 -59.623 60.3204 -0.0018 120.0968 -119.9599 -0.081 -179.84 179.8795 0.1204 179.8504 0.076 -0.0723 -179.8467 179.9433 -0.2823 0.1142 179.8886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 280 294 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 49 49 49 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= 23005 NPrTT= 117053 LenC2= 18623 LenP2D= 56342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 3.93D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00241 0.00271 0.00318 0.00371 0.00602 0.00689 0.01011 0.01145 0.01310 0.01478 0.01590 0.01675 0.01752 0.01772 0.01853 0.01959 0.02001 0.02044 0.02074 0.02107 0.02113 0.02175 0.02190 0.02195 0.02235 0.02398 0.02414 0.03450 0.03664 0.04192 0.04689 0.04742 0.04867 0.04914 0.05105 0.05363 0.05517 0.05705 0.05759 0.05780 0.05798 0.05812 0.05850 0.07661 0.08120 0.08868 0.09665 0.09957 0.10830 0.11913 0.12066 0.12710 0.14068 0.14626 0.14695 0.15530 0.15664 0.15888 0.15987 0.15998 0.16000 0.16002 0.16018 0.16020 0.16032 0.16071 0.16108 0.16204 0.16343 0.16652 0.19845 0.22240 0.22328 0.22598 0.23049 0.23387 0.23663 0.23882 0.24051 0.24222 0.24503 0.24729 0.24770 0.24915 0.24979 0.25294 0.26531 0.26782 0.27081 0.27509 0.28541 0.29245 0.29801 0.30314 0.31438 0.33061 0.33841 0.33885 0.33936 0.34028 0.34166 0.34256 0.34303 0.34328 0.34345 0.34374 0.34404 0.34451 0.34545 0.34611 0.34856 0.34933 0.34960 0.35014 0.35182 0.35282 0.35501 0.35852 0.36640 0.38335 0.40082 0.40957 0.41257 0.41614 0.41912 0.43082 0.44043 0.44744 0.45442 0.45975 0.46220 0.47085 0.47254 0.47918 0.48450 0.48826 0.50811 0.62490 0.86487 1.32902 RFO step: Lambda=-8.04077228D-08. 1 2 0.00123467 0.00000081 0.00000058 0.00000008 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 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 A89 A90 A91 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 D124 D125 D126 D127 D128 3.44301 3.46588 2.63962 2.74312 2.69077 2.93830 2.89421 2.88443 2.89358 2.77956 2.69091 2.71473 2.39917 2.69567 2.23888 2.90331 2.08849 2.08923 2.98121 2.08544 2.08538 2.09047 2.08260 2.07978 2.07666 2.08039 2.07647 2.08035 2.08008 2.08011 2.07981 2.08019 2.70012 2.67534 2.68619 2.68571 2.66295 2.65513 2.67173 2.05883 2.65689 2.06501 2.66009 2.82635 2.66866 2.06793 2.68375 2.07077 2.06521 2.67122 2.06598 1.72238 1.93470 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0.01986 0.00305 -3.13796 -3.12831 0.01275 0.00224 -3.13988 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000013 0.005610 0.001235 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.332377e-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 1 1 2 3 4 5 5 5 5 6 6 6 7 7 8 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 26 26 18 19 28 28 28 10 13 14 15 12 16 17 8 27 9 11 29 30 12 31 32 33 34 35 36 37 38 39 40 41 42 43 18 20 19 21 23 24 22 44 26 45 25 28 25 46 27 47 48 27 49 1.822 1.8341 1.3968 1.4516 1.4239 1.5549 1.5315 1.5264 1.5312 1.4709 1.424 1.4366 1.2696 1.4265 1.1848 1.5364 1.1052 1.1056 1.5776 1.1036 1.1035 1.1062 1.1021 1.1006 1.0989 1.1009 1.0988 1.1009 1.1007 1.1007 1.1006 1.1008 1.4288 1.4157 1.4215 1.4212 1.4092 1.405 1.4138 1.0895 1.406 1.0928 1.4077 1.4956 1.4122 1.0943 1.4202 1.0958 1.0929 1.4135 1.0933 -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 = -0.0001|-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 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 A89 18 10 10 10 13 13 14 12 12 16 8 5 5 5 11 11 29 10 10 10 12 12 31 6 6 6 11 11 33 5 5 5 35 35 36 5 5 5 38 38 39 5 5 5 41 41 42 6 6 18 6 6 19 1 1 16 1 1 17 16 16 22 17 17 26 20 20 25 18 18 25 19 19 27 22 22 23 21 21 27 7 7 24 2 2 2 3 3 4 1 5 5 5 5 5 5 6 6 6 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 19 13 14 15 14 15 15 16 17 17 27 11 29 30 29 30 30 12 31 32 31 32 32 11 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 18 20 20 19 21 21 16 23 23 17 24 24 22 44 44 26 45 45 25 28 28 25 46 46 27 47 47 23 48 48 27 49 49 24 26 26 3 4 22 4 22 22 98.6848 110.8502 110.8028 107.7486 109.7164 108.585 109.0724 117.5336 118.8274 122.1386 120.9228 115.7785 105.8212 105.011 111.0412 110.8583 107.8446 110.208 111.0232 111.1299 109.5675 107.4385 107.3634 113.9962 107.5253 108.5414 109.9077 110.1794 106.3791 109.5572 109.6355 108.4167 109.6935 110.0606 109.4573 109.5112 109.1479 108.7892 110.0469 109.511 109.8131 109.0543 109.1243 109.2137 109.6765 109.9067 109.8451 121.8181 121.0267 117.1472 121.3435 121.4278 117.2284 120.7087 118.0889 120.976 121.0212 117.1348 121.7371 121.5496 120.7555 117.6949 121.7473 120.591 117.6606 120.8428 117.4349 121.7167 121.1854 119.1168 119.687 119.9418 119.4746 120.577 118.2483 121.0738 120.6778 120.0563 120.9062 119.0345 124.5333 116.2185 119.2482 106.3765 106.9639 114.2481 103.6152 111.3934 113.4535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A90 7 8 9 34 -1 190.2229 -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 D123 D124 D125 D126 D127 19 19 18 18 13 13 13 14 14 14 15 15 15 10 10 10 14 14 14 15 15 15 10 10 10 13 13 13 15 15 15 10 10 10 13 13 13 14 14 14 16 16 16 17 17 17 12 12 17 17 12 12 16 16 8 8 5 5 5 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 6 6 20 20 6 6 18 18 6 6 21 21 6 6 19 19 1 1 16 16 1 1 17 17 16 16 44 44 17 17 45 45 20 20 28 28 20 20 20 25 25 25 18 18 46 46 19 19 47 47 21 21 49 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 18 18 19 19 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 16 16 16 16 17 17 17 17 27 27 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 26 26 26 26 25 25 25 25 28 28 28 28 28 28 25 25 25 25 27 27 27 27 27 27 27 16 23 17 24 11 29 30 11 29 30 11 29 30 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 11 33 34 11 33 34 18 20 18 20 19 21 19 21 24 26 12 31 32 12 31 32 12 31 32 6 33 34 6 33 34 6 33 34 1 23 1 23 22 44 22 44 1 24 1 24 26 45 26 45 25 46 25 46 27 47 27 47 25 28 25 28 27 49 27 49 23 48 23 48 2 3 4 2 3 4 22 48 22 48 7 26 7 26 7 24 7 30.6303 -154.7827 -29.5171 154.1775 -61.4264 175.1191 61.1814 60.6385 -62.816 -176.7537 179.8886 56.4341 -57.5036 -52.8393 67.588 -172.9687 -175.5366 -55.1093 64.334 65.3388 -174.2339 -54.7906 -64.0746 56.4564 176.2666 58.6508 179.1818 -61.008 177.4753 -61.9938 57.8165 61.4198 -178.7917 -58.7023 -58.7058 61.0827 -178.8279 -178.234 -58.4455 61.6439 79.4862 -42.6161 -157.3133 -86.8496 151.0481 36.3509 166.7047 -12.2377 -27.4422 153.6154 -165.6636 14.1106 28.6591 -151.5667 -0.0809 179.8828 171.4562 -66.9562 52.4691 -67.8676 53.72 173.1453 51.9958 173.5834 -66.9913 -145.457 -24.675 92.2372 92.0944 -147.1236 -30.2114 -24.2415 96.5405 -146.5473 -7.133 178.4373 171.8485 -2.5812 -179.8449 0.1521 1.165 -178.8379 4.7418 -179.1245 -175.0415 1.0922 -178.9568 0.6526 0.8263 -179.5643 -172.2525 6.5481 2.3194 -178.8801 174.1964 -4.879 -2.0808 178.8439 0.5655 -178.5868 -179.4317 1.4161 -1.7392 178.903 178.6404 -0.7174 -0.9053 179.1649 178.2102 -1.7196 -163.7688 -43.2 73.2587 17.0868 137.6556 -105.8857 -0.5218 179.4083 -179.3156 0.6145 -178.9 1.1374 0.165 -179.7976 -179.2332 0.7325 0.1366 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 387.29700959999974 AuxInfo=1/0/N:13,14,15,11,25,26,21,23,12,10,20,24,22,27,17,16,18,19,28,2,3,4,9,7,8,6,5,1/E:(1,2,3)(20,21,22)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.2,25.2,27.4/rA:49SFFFN4NN2N2N1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s5;s10;s6s11;s5;s5;s5;s6;s6;s1s16;s1s17;s16;s17;s20;s18;s19;s22s23;s21;s7s24s26;s2s3s4s22;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.712562 0.000000 6.731676 2.168980 0.000000 6.717449 2.174477 2.174532 0.000000 7.921602 7.833508 5.895907 6.453057 0.000000 3.108638 6.130041 5.307396 5.299035 4.916491 0.000000 5.132094 11.225025 10.498025 10.856917 8.726762 5.654402 0.000000 5.661264 11.955601 11.316185 11.475881 9.413591 6.247988 1.250658 0.000000 6.327735 12.697742 12.131645 12.131029 10.138966 6.948457 2.392003 1.141354 0.000000 6.928226 7.329201 5.647476 5.788038 1.483532 3.827775 8.060837 8.632681 9.276368 0.000000 5.505649 6.576202 5.027758 5.346354 2.448862 2.468033 6.957858 7.627215 8.359936 1.523608 0.000000 4.534386 6.455318 5.350362 5.173177 3.822405 1.468786 6.468123 6.972551 7.590186 2.532991 1.526385 0.000000 7.952102 6.854380 4.773947 5.705751 1.535175 5.153309 9.353448 10.160755 10.974228 2.485330 2.889983 4.314720 0.000000 7.981706 8.789074 6.846103 7.630267 1.535087 5.169515 7.948242 8.695912 9.474681 2.485199 2.923416 4.310476 2.485277 0.000000 9.332170 8.820225 6.876558 7.254661 1.535125 6.264169 9.982204 10.584872 11.232780 2.485394 3.827175 5.017730 2.485159 2.485236 0.000000 2.801991 4.849516 4.331851 4.316290 5.583681 1.417993 6.568570 7.212083 7.931556 4.594401 3.250882 2.466812 5.454029 6.021563 6.938069 0.000000 2.801942 7.335043 6.542010 6.679071 5.587014 1.417801 4.236660 4.858992 5.617401 4.610453 3.271575 2.466803 5.989153 5.466506 6.955595 2.516562 0.000000 1.781576 4.997605 4.981618 4.973253 6.937186 2.460748 6.438290 7.068469 7.779853 5.983320 4.593975 3.756627 6.741898 7.261518 8.324042 1.409078 2.991004 0.000000 1.781699 7.632832 7.157310 7.299810 6.939855 2.460636 3.709039 4.329577 5.105636 5.996751 4.609887 3.756686 7.223438 6.761359 8.339888 2.990970 1.408996 2.765925 0.000000 4.081597 3.681863 2.998352 2.985786 5.248925 2.474997 7.893777 8.571301 9.298586 4.386203 3.277441 2.874865 4.832304 5.970800 6.505626 1.412076 3.772305 2.405213 4.385553 0.000000 4.081558 8.489782 7.445239 7.688562 5.256131 2.474887 3.691542 4.310843 5.087041 4.418799 3.317306 2.874829 5.931994 4.830600 6.541936 3.772506 1.412136 4.385814 2.405056 4.862588 0.000000 4.571474 2.392407 2.391810 2.377675 6.359546 3.759387 8.905411 9.605276 10.339548 5.623137 4.600160 4.262876 5.697951 7.142217 7.555725 2.457207 4.950335 2.792639 5.300536 1.397618 6.135096 0.000000 2.721875 4.123814 4.630135 4.619518 7.810312 3.748252 7.652234 8.299131 9.005220 6.939642 5.613292 4.898915 7.384619 8.252791 9.166879 2.447772 4.386272 1.406250 4.066667 2.770192 5.768271 2.399376 0.000000 2.722010 8.963819 8.467590 8.699650 7.814775 3.748173 2.418252 3.076118 3.938875 6.961719 5.638054 4.899131 8.205437 7.399900 9.194249 4.386170 2.447812 4.066595 1.406284 5.767821 2.770050 6.662197 5.264026 0.000000 4.035542 2.733094 3.460942 3.447337 7.564092 4.256390 8.800891 9.486059 10.209542 6.790840 5.619561 5.105161 6.935983 8.203256 8.831306 2.838453 5.199375 2.431287 5.173724 2.410977 6.517805 1.386577 1.390804 6.451867 0.000000 4.571501 9.697486 8.706696 9.023012 6.368157 3.759268 2.414475 3.070902 3.933451 5.661360 4.642835 4.262895 7.094039 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0.000000 5.615595 6.374334 4.524111 5.490232 2.618374 2.557264 7.050671 8.084016 9.190469 1.536368 0.000000 4.569141 6.426017 4.961558 5.316770 3.981944 1.470879 6.538431 7.492480 8.563248 2.554149 1.577587 0.000000 7.834325 5.587724 3.352911 5.180445 1.531548 5.197004 9.648121 10.622120 11.674473 2.541353 3.119462 4.480366 0.000000 8.618366 7.919995 5.680224 7.170578 1.526374 5.647787 9.148160 10.290253 11.430107 2.536386 3.108069 4.593224 2.500556 0.000000 9.210025 7.013495 4.783123 5.869383 1.531219 6.231556 10.844952 11.931937 13.055018 2.492759 3.912923 5.033726 2.486988 2.490356 0.000000 2.831963 4.886647 4.214739 4.412713 5.382147 1.423966 6.609043 7.232745 8.109165 4.269362 3.268670 2.475398 5.169362 6.220391 6.476542 0.000000 2.841043 7.317402 6.345072 6.792207 5.964998 1.436576 4.286025 5.100831 6.123108 4.800884 3.366076 2.502984 6.129115 6.243430 7.257699 2.503570 0.000000 1.821962 5.078176 5.006144 5.009430 6.746641 2.492926 6.503429 6.885686 7.602011 5.691510 4.636420 3.797536 6.386306 7.552702 7.853095 1.428844 2.997468 0.000000 1.834066 7.661587 7.072367 7.386482 7.269073 2.491737 3.782831 4.284514 5.154703 6.137904 4.710386 3.806585 7.270579 7.575467 8.573551 2.994008 1.421472 2.773536 0.000000 4.120589 3.696984 2.844745 3.114654 4.708116 2.471875 7.918417 8.584379 9.472015 3.772540 3.223773 2.847747 4.316723 5.805207 5.627808 1.415730 3.756293 2.427315 4.391357 0.000000 4.138474 8.415577 7.168835 7.823870 5.899952 2.492544 3.712696 4.782234 5.923111 4.849443 3.404741 2.904129 6.273435 5.837394 7.232035 3.756505 1.421217 4.393087 2.426747 4.832666 0.000000 4.622185 2.429826 2.434738 2.441234 5.611273 3.772259 8.930895 9.469800 10.259881 4.902920 4.533198 4.256863 4.931897 6.812846 6.380044 2.469368 4.941147 2.808345 5.308957 1.413819 6.108930 0.000000 2.779038 4.239901 4.773161 4.623787 7.390460 3.779521 7.694277 7.953812 8.556314 6.485552 5.613123 4.937080 6.798870 8.334924 8.396862 2.469813 4.383512 1.409175 4.067165 2.801111 5.756731 2.420225 0.000000 2.772817 8.947124 8.363667 8.776989 8.288281 3.784239 2.519655 2.885119 3.759167 7.228555 5.742394 4.962910 8.319566 8.391313 9.651886 4.377502 2.468980 4.052672 1.405033 5.757193 2.811752 6.643951 5.229150 0.000000 4.108673 2.834219 3.646804 3.442357 6.917668 4.300203 8.846550 9.203439 9.861387 6.174661 5.592795 5.143092 6.180858 8.028881 7.763327 2.876290 5.211582 2.457838 5.195626 2.453782 6.514298 1.407657 1.412192 6.437339 0.000000 4.641707 9.618438 8.460138 9.156190 7.121066 3.785670 2.411364 3.586781 4.764510 6.169805 4.731328 4.302669 7.475498 6.865407 8.482435 4.939784 2.469693 5.308075 2.812265 6.110770 1.405966 7.313417 6.646267 2.444737 7.559433 0.000000 4.108515 9.864108 9.000965 9.589618 8.233797 4.298599 1.426489 2.346924 3.480778 7.251343 5.760642 5.170148 8.422624 8.087961 9.621101 5.199000 2.862027 5.179094 2.446002 6.509045 2.442466 7.552369 6.431875 1.420182 7.534512 1.413549 0.000000 6.113972 1.396828 1.451595 1.423892 5.463667 4.956464 10.289645 10.885077 11.703041 5.037161 5.094860 5.095208 4.652743 6.821227 5.935754 3.808703 6.223161 4.302388 6.734145 2.486837 7.272130 1.495642 3.810914 8.073653 2.536157 8.541472 8.903844 0.000000 7.413313 7.284659 5.241503 5.879946 2.139180 4.292884 8.733523 9.843895 10.985697 1.105182 2.191147 2.871618 3.460943 2.744468 2.634171 4.980293 5.195044 6.405146 6.583079 4.623825 5.063354 5.806214 7.296707 7.607481 7.060856 6.328777 7.505523 5.950925 0.000000 6.757693 5.524720 3.522555 4.131164 2.128476 3.858846 9.098642 10.081536 11.156727 1.105571 2.189129 2.738809 2.722127 3.449482 2.630712 4.025272 5.088496 5.417134 6.324424 3.253189 5.413320 4.230166 6.046914 7.541410 5.571451 6.794112 7.753486 4.197771 1.786773 0.000000 6.026919 7.385687 5.511164 6.588926 2.948990 3.077001 6.552442 7.670550 8.815183 2.189702 1.103570 2.207445 3.608090 2.862159 4.303403 4.035817 3.443674 5.304143 4.818540 4.215835 3.024572 5.530573 6.384424 5.627552 6.501847 4.193503 5.378796 6.144080 2.508425 3.107001 0.000000 5.310144 5.683462 3.904270 5.171000 2.842195 2.572260 7.056756 8.003872 9.059692 2.191019 1.103534 2.179453 2.758695 3.406624 4.244096 2.896749 3.371847 4.163186 4.545369 2.744522 3.628378 3.916514 4.996408 5.600468 4.918062 4.895957 5.758745 4.513953 3.108906 2.591195 1.778350 0.000000 4.897014 5.967115 4.583425 4.551826 4.076916 2.089778 7.489347 8.386730 9.420034 2.571048 2.213822 1.106228 4.586791 4.974185 4.853001 2.609482 3.354624 3.930038 4.499396 2.612959 3.939736 3.914162 4.891784 5.754974 4.905785 5.320724 6.104204 4.591393 2.834333 2.328042 3.062704 2.767824 0.000000 4.945354 7.500265 6.028832 6.279671 4.516422 2.099750 6.193409 7.215187 8.318119 3.075333 2.214231 1.102062 5.263638 4.885850 5.493405 3.356922 2.622531 4.533301 3.945491 3.906673 2.625648 5.306261 5.779443 4.914202 6.120938 3.915738 4.906877 6.158625 3.012108 3.437298 2.389315 3.038548 1.768009 0.000000 7.554378 4.595551 2.326199 4.124688 2.164577 5.069849 9.978670 10.889382 11.908691 2.717623 3.362823 4.439853 1.100574 3.455901 2.761949 4.793708 6.178643 5.963917 7.241812 3.714311 6.554487 4.131833 6.216553 8.406231 5.437498 7.833461 8.681229 3.655265 3.699159 2.438501 4.116632 2.942559 4.321024 5.343587 0.000000 7.206489 5.647980 3.574964 5.511278 2.164347 4.725653 8.796952 9.740102 10.770943 2.838868 2.836714 4.240071 1.098921 2.696377 3.445791 4.722105 5.486141 5.851937 6.556395 4.075946 5.605347 4.751268 6.319385 7.522697 5.857847 6.725768 7.610345 4.749242 3.825933 3.188307 3.197616 2.193134 4.571843 5.043502 1.798340 0.000000 8.860114 6.114203 3.945418 5.876577 2.150106 6.279157 10.513449 11.493869 12.540846 3.483302 4.151484 5.561225 1.100894 2.754666 2.655894 6.224611 7.160453 7.393843 8.285111 5.330827 7.233401 5.804167 7.722534 9.286387 7.025746 8.374680 9.339226 5.350896 4.265582 3.676491 4.504384 3.793382 5.665069 6.302125 1.804005 1.795987 0.000000 7.998439 7.911195 5.768785 7.357651 2.158142 5.166084 8.226462 9.354629 10.481997 2.801782 2.784854 4.310821 2.721403 1.098822 3.448434 5.797769 5.570605 7.049956 6.848549 5.571404 5.083386 6.626134 7.890644 7.565068 7.724900 6.019830 7.212053 6.833827 3.169363 3.786154 2.303488 2.926609 4.907620 4.606418 3.709653 2.452413 3.108556 0.000000 8.954209 8.682919 6.449298 7.703484 2.155012 5.891474 9.200828 10.393774 11.560279 2.734187 3.392866 4.682800 3.455236 1.100876 2.732045 6.642401 6.431946 8.013626 7.819650 6.330939 5.886677 7.442608 8.903178 8.590975 8.671185 6.873854 8.182194 7.502328 2.482384 3.709089 3.003321 3.982402 5.041807 4.740926 4.291301 3.709035 3.752005 1.802404 0.000000 9.546871 8.315656 6.064474 7.713445 2.150286 6.645824 10.017677 11.149784 12.275598 3.484486 4.129257 5.646351 2.730686 1.100733 2.691483 7.115840 7.237295 8.414264 8.531902 6.597046 6.829216 7.475602 9.100662 9.322234 8.699236 7.799278 9.004006 7.331124 3.716264 4.259944 3.904559 4.270148 5.988208 5.981694 3.751605 3.026911 2.524304 1.796371 1.801390 0.000000 9.048244 6.260299 4.130205 4.981100 2.157957 6.199936 11.216428 12.248107 13.343178 2.718914 4.168244 5.071647 2.697960 3.445707 1.100748 6.247476 7.375477 7.580003 8.626045 5.234710 7.551383 5.825380 7.990039 9.804311 7.230807 8.873924 9.924956 5.210733 2.989321 2.382854 4.793685 4.415503 4.676494 5.647589 2.511866 3.730252 2.961548 4.285675 3.740157 3.693092 0.000000 10.071018 7.473942 5.250855 6.548292 2.158738 7.137640 11.555330 12.648284 13.768580 3.456914 4.752954 6.003486 2.718968 2.703160 1.100586 7.334652 8.109664 8.677075 9.409516 6.443437 8.029482 7.089811 9.153467 10.446500 8.457252 9.225407 10.373961 6.531752 3.642550 3.646388 5.036399 4.949701 5.891397 6.478638 3.138594 3.695766 2.419019 3.701112 3.066538 2.435053 1.799655 0.000000 9.534510 7.861435 5.671639 6.503588 2.160041 6.462519 10.905499 12.037243 13.185055 2.697980 4.152334 5.124050 3.446339 2.731297 1.100791 6.889727 7.432469 8.304525 8.802046 6.172171 7.285921 7.049829 8.966434 9.839586 8.428441 8.504641 9.715563 6.704600 2.363807 2.961383 4.411224 4.727810 4.926992 5.374685 3.752441 4.290438 3.678736 3.744336 2.509765 3.051175 1.802366 1.801554 0.000000 5.007797 3.984780 2.526722 3.023041 3.718677 2.721690 8.306437 9.094306 10.056815 2.785628 2.570887 2.501571 3.476829 4.916371 4.558662 2.183755 4.088374 3.429739 4.996166 1.089488 4.923085 2.148872 3.889831 6.334271 3.420865 6.283727 6.897403 2.634520 3.660868 2.179799 3.653248 2.263192 2.141310 3.574628 2.872307 3.431908 4.517347 4.829915 5.412413 5.706808 4.167769 5.407841 5.091832 0.000000 5.026714 8.485015 6.987904 7.737486 5.106243 2.741290 4.555126 5.708546 6.874913 4.101407 2.772798 2.569730 5.673968 4.926408 6.397850 4.082967 2.189675 4.995083 3.430036 4.912624 1.092755 6.270618 6.324074 3.903964 6.890981 2.144138 3.416459 7.267795 4.192760 4.811194 2.172170 3.239107 3.637878 2.149438 6.059673 5.101032 6.600456 4.231315 4.873245 5.940035 6.813190 7.183265 6.371244 4.758441 0.000000 2.877767 4.902904 5.732934 5.502643 8.459175 4.654368 7.866716 7.951822 8.413729 7.560766 6.630535 5.908754 7.829511 9.363801 9.484634 3.453005 5.035978 2.164248 4.428852 3.895326 6.409894 3.415458 1.094300 5.402738 2.173130 7.136694 6.712931 4.703214 8.360373 7.139088 7.343433 6.000492 5.900038 6.681255 7.257256 7.302793 8.726663 8.870323 9.938996 10.120916 9.076038 10.227370 10.058602 4.984125 7.093519 0.000000 2.864188 9.360036 9.011116 9.338580 9.275822 4.656001 2.795886 2.650512 3.216701 8.222792 6.745111 5.928444 9.216681 9.421008 10.639494 5.027827 3.453139 4.409452 2.165646 6.408202 3.907433 7.131293 5.401370 1.095802 6.715438 3.443532 2.191118 8.601625 8.638819 8.470499 6.683450 6.528330 6.645163 5.926051 9.248205 8.397110 10.174981 8.582378 9.657844 10.332355 10.744791 11.429496 10.863211 7.100859 4.999682 5.351402 0.000000 4.956826 2.522240 3.993659 3.652120 7.705282 5.393015 9.781004 10.063186 10.651649 7.073998 6.590903 6.206831 6.847640 8.864415 8.461352 3.969118 6.278411 3.448184 6.177005 3.448677 7.583471 2.182632 2.182538 7.361795 1.092860 8.595344 8.506048 2.778631 7.983812 6.406735 7.514754 5.874562 5.915557 7.195538 6.033770 6.571754 7.596883 8.595523 9.556631 9.460818 7.854661 9.089290 9.185278 4.323151 7.969394 2.511787 7.544036 0.000000 5.733891 10.493064 9.187448 9.981850 7.371333 4.670106 2.594660 3.863454 5.036722 6.529136 5.181132 4.941335 7.844283 6.899575 8.707808 5.893942 3.461276 6.360257 3.905459 6.980953 2.179677 8.228567 7.697045 3.431808 8.557612 1.093270 2.166432 9.386967 6.570873 7.277922 4.446610 5.445345 5.982449 4.422731 8.324793 7.111334 8.673102 6.044299 6.803604 7.788835 9.214713 9.395969 8.648225 7.037121 2.475008 8.210987 4.343919 9.599288 0.000000 0.2202890 0.0922460 0.0687173 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= 309 309 309 310 312 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 23005 NPrTT= 117053 LenC2= 18563 LenP2D= 56285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 4.20D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 307 307 308 308 308 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1705.44131875966 -1705.45743865389 -0.016119894236 -1705.76584949537 -0.308410841473 -1702.97957108658 2.786278408790 -1705.49959333092 -2.520022244344 -1705.92763809283 -0.428044761913 -1705.94024541306 -0.012607320225 -1705.94369918985 -0.003453776790 -1705.94458154471 -0.000882354868 -1705.94469993447 -0.000118389753 -1705.94470456466 -0.000004630190 -1705.94456916231 0.000135402343 -1705.94457820253 -0.000009040213 -1705.94457058614 0.000007616389 -1705.94457850269 -0.000007916547 -1705.94457920285 -0.000000700161 -1705.94457921240 -0.000000009552 -1705.94457921261 -0.000000000207 -1705.94457921277 -0.000000000165 -1705.94457921272 0.000000000052 -1705.94457921 20 1.700411973459e+03 -9.545919991399e+03 3.356242210767e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349308 IEndB= 349308 NGot= 939524096 MDV= 939300659 LenX= 939300659 LenY= 939191318 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.40971968e+00 -7.52169584e+00 1.07793933e-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 16 9 9 9 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009315969 0.024293887 -0.005016512 0.015381974 0.033907830 0.008840695 0.005073212 -0.037831225 0.032926855 0.011545751 -0.019311587 -0.043674049 0.010483433 -0.023363402 0.024764367 0.006418939 -0.009135553 -0.016833248 -0.022717022 -0.000507091 0.026295788 0.033076181 -0.003598785 0.040531712 -0.062041657 0.006313842 -0.064200495 -0.007121226 0.017186793 -0.004632433 -0.001265156 -0.000851779 -0.002484366 0.000260437 0.003351808 -0.003644213 0.000395599 -0.006597211 0.000040693 0.005169346 -0.004398917 -0.000453134 -0.003543132 0.007270535 -0.000101025 0.001169757 -0.003841317 0.004103143 0.001765026 0.000405872 0.004026546 0.006082746 0.007398268 0.004483042 -0.010878918 -0.005996254 0.004647937 0.000754440 -0.010011795 -0.004997867 0.002065145 -0.005207879 -0.002236786 0.002325787 0.001842846 0.001107497 -0.008912893 0.000754668 0.000457427 0.011021160 0.014153326 0.000430205 0.006486565 0.014624731 0.003613095 0.005723922 -0.013940688 -0.002726507 0.023458737 -0.001011430 0.000781970 -0.022379775 0.017165069 -0.000578463 -0.003135615 -0.002906237 -0.003545091 0.004204521 0.000195338 -0.003580154 -0.008113277 -0.002062613 0.002095586 0.006553733 0.005242816 0.000728783 0.005760561 0.006313419 0.000074633 -0.008508016 0.000017975 0.001258686 0.003583726 0.002944854 -0.000780579 -0.000036233 0.003317928 0.000140443 0.002471961 -0.002717532 0.001771526 -0.002311237 0.002418031 0.000488881 -0.004274715 -0.000965206 -0.001101969 0.000388597 -0.003653338 0.002002160 0.003657247 -0.000657747 -0.003170327 0.001423978 -0.003029370 0.001509197 -0.001834644 -0.003262763 -0.003309157 -0.001393003 -0.006594070 -0.001749798 0.005945388 -0.003489275 -0.002169634 -0.004452613 0.002740449 0.000739301 -0.000851616 0.003989865 0.001510091 0.004288295 0.002387045 0.000612385 -0.003849447 -0.003294132 0.001003161 0.064200495 0.012989447 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1705.99130527128 -1705.99132714900 -0.000021877728 -1705.99132673697 0.000000412031 -1705.99132710990 -0.000000372930 -1705.99132726043 -0.000000150530 -1705.99132729213 -0.000000031692 -1705.99132729621 -0.000000004089 -1705.99132729639 -0.000000000179 -1705.99132729640 -0.000000000001 -1705.99132730 9 1.698699919477e+03 -9.524425684304e+03 3.346642536360e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349308 IEndB= 349308 NGot= 939524096 MDV= 939300659 LenX= 939300659 LenY= 939191318 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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0.430656 0.433674 0.438757 0.453503 0.472670 0.483254 0.485824 0.495105 0.502399 0.506696 0.518292 0.523350 0.536491 0.550230 0.559150 0.561511 0.568447 0.590831 0.599045 0.603590 0.616627 0.627799 0.634314 0.649257 0.661710 0.684729 0.688964 0.699695 0.712267 0.714854 0.755181 0.760230 0.767547 0.772734 0.787143 0.794847 0.801088 0.818781 0.830834 0.842002 0.847532 0.849852 0.864464 0.865637 0.876327 0.885834 0.887433 0.904640 0.909141 0.923562 0.928661 0.932922 0.951988 0.962259 0.965382 0.978323 0.983602 0.999484 1.004535 1.010313 1.012322 1.033432 1.039225 1.046515 1.061924 1.067740 1.075689 1.094224 1.104976 1.119549 1.139742 1.164138 1.210803 1.219194 1.235598 1.254045 1.285938 1.288761 1.306549 1.357714 1.388451 1.418553 1.435804 1.500940 1.688429 1.773368 2.111148 5.022487 5.060834 5.175356 7.427956 22.139155 22.207916 22.310109 22.320618 22.387559 22.406293 22.424777 22.440835 22.451258 22.467187 22.480819 22.490639 22.516259 22.556465 22.580392 22.615400 22.621550 22.684600 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 F 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 0.74107 1.22729 0.97876 1.00605 1.08874 0.88583 1.78919 1.79625 1.80943 0.21190 0.21094 0.20906 0.58683 0.67649 0.84171 0.28122 0.50125 0.86759 1.13103 0.86121 1.03310 0.90878 1.29048 1.29400 1.32628 0.41382 0.42915 0.44785 1.13101 0.86130 1.02460 0.92168 1.41458 1.15203 1.34327 0.50995 0.37413 0.48017 1.13105 0.86123 1.03177 0.91387 1.35907 1.39411 1.15071 0.46551 0.49271 0.35679 1.15948 0.83083 0.83097 0.77507 0.99171 0.99388 0.99428 0.17437 0.18024 0.18108 1.15908 0.83114 0.80596 0.75656 0.95025 0.97876 1.16776 0.05366 0.15728 0.37376 1.15971 0.83030 0.88316 0.77285 0.95788 0.89393 1.06143 0.13550 0.06195 0.30605 1.15948 0.83073 0.89146 0.50912 1.01722 0.97813 1.01584 0.18627 0.12223 0.29204 1.16060 0.82943 0.96959 0.85490 0.83130 0.87107 0.92945 0.17493 0.17136 0.23647 1.17440 0.81404 0.73454 0.66102 0.91111 0.88018 0.81141 0.13698 0.15430 0.07958 1.17425 0.81417 0.72119 0.65365 0.87911 0.89244 0.90293 0.11408 0.12069 0.15931 1.17429 0.81422 0.72697 0.69987 0.96005 0.79798 0.88058 0.26648 0.08666 0.11850 1.17429 0.81418 0.73645 0.72966 0.94135 0.90319 0.82869 0.17607 0.14592 0.11814 1.17429 0.81423 0.73834 0.70986 0.86636 0.86426 0.94272 0.13026 0.12996 0.18274 1.17431 0.81419 0.73907 0.70770 0.82887 0.91116 0.92759 0.10933 0.16100 0.17001 1.17434 0.81395 0.76094 0.29593 0.88371 0.88298 0.81903 -0.19652 -0.16073 0.16573 1.17432 0.81401 0.75815 0.30727 0.81520 0.93614 0.83731 -0.01110 -0.35334 0.17271 1.17438 0.81388 0.73885 0.69443 0.86129 0.90505 0.82161 0.06477 0.06831 0.24617 1.17436 0.81387 0.73493 0.70029 0.90607 0.84903 0.83813 0.11419 -0.02757 0.24939 1.17426 0.81387 0.74423 0.55297 0.90368 0.92763 0.81876 0.05666 0.16288 0.26804 1.17431 0.81407 0.74813 0.52329 0.91565 0.91520 0.80746 0.00458 0.12531 0.26330 1.17425 0.81401 0.75119 0.41125 0.85990 0.93141 0.85116 -0.12559 -0.18425 0.20935 1.17436 0.81405 0.75372 0.54836 0.90367 0.94312 0.77247 -0.03304 0.16134 0.20339 1.17430 0.81403 0.74526 0.56629 0.89668 0.93732 0.80494 0.06675 0.15274 0.22279 1.17436 0.81404 0.75183 0.58264 0.93385 0.91213 0.77152 0.13108 0.11374 0.21505 1.17434 0.81405 0.74793 0.58364 0.91667 0.92751 0.78119 0.11501 0.13449 0.22336 1.17438 0.81406 0.76822 0.35466 0.80307 0.95329 0.82521 -0.03150 -0.14870 0.19974 1.17490 0.81363 0.81176 0.38662 0.88877 0.69805 0.68961 0.10445 0.10939 0.08280 0.51119 0.21490 0.51185 0.22134 0.51478 0.23494 0.51127 0.21729 0.51304 0.23093 0.51312 0.20639 0.50371 0.19477 0.50803 0.22578 0.50668 0.23121 0.50842 0.21497 0.50735 0.22625 0.50643 0.22759 0.50607 0.21714 0.50642 0.22644 0.50719 0.22693 0.52237 0.24733 0.52072 0.25575 0.51050 0.22167 0.50927 0.21921 0.50891 0.20943 0.51029 0.22578 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 S F F F N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.290386 -0.135690 -0.212713 -0.156816 -0.111915 -0.234213 -0.062767 -0.002521 -0.029100 -0.357563 -0.431814 -0.525606 -0.567945 -0.553021 -0.543219 0.560647 0.549321 -0.388745 -0.352685 -0.422976 -0.291311 0.307317 -0.241450 -0.381092 -0.400240 -0.418209 0.287564 0.240032 0.273911 0.266805 0.250276 0.271443 0.256028 0.280492 0.301515 0.266192 0.262107 0.276607 0.266406 0.265979 0.276789 0.267139 0.265885 0.230306 0.223526 0.267828 0.271518 0.281657 0.263935 1.00000 2.72422373e+00 -6.86216720e+00 2.80320560e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.9243 -17.4419 0.7125 18.7796 -161.1860 -71.1658 -166.1646 -34.3869 5.4998 -2.4200 -28.3472 61.6730 -33.3258 -34.3869 5.4998 -2.4200 126.2864 -348.0597 20.2475 233.8104 -144.1459 0.2898 35.7583 -36.5881 34.0805 -3.0832 -12634.7267 -4028.1694 -680.2150 1055.5684 305.7012 440.0106 -48.6908 143.4001 52.0636 -2499.6618 -2100.9418 -1049.1143 -68.5819 152.8717 321.4904 0 -1705.9913273 5.125E-9 2.751E-5 -21.0754746,45.8523826,-24.776908,-25.5658158,4.0889749,-1.7992199 C01 [X(C19H21F3N5S1)] 2.5911505 -6.7350386 0.3055049 @ -0.000003892 0.000003845 -0.000018718 -0.000027468 -0.000022051 0.000007912 0.000003256 -0.000117467 0.000068376 -0.000027883 0.000006247 0.000076912 -0.000031047 0.000002009 -0.000011038 0.000000365 -0.000037407 -0.000016187 -0.000022708 0.000018703 -0.000013787 -0.000035081 0.000031708 0.000002376 0.000038106 -0.000048286 -0.000031408 0.000019309 -0.000003915 -0.000010634 0.000017615 -0.000022429 0.000046076 -0.000015269 0.000072003 -0.000032290 0.000014610 0.000034123 0.000012364 -0.000013361 -0.000022260 -0.000009778 0.000028920 0.000014434 -0.000015204 0.000016456 -0.000018800 0.000004202 0.000010553 0.000047432 -0.000008700 0.000016762 0.000028462 0.000015967 0.000006756 -0.000016226 -0.000010560 -0.000062460 -0.000012999 0.000002117 -0.000027233 -0.000022101 0.000004863 0.000021755 0.000014037 0.000020503 0.000002862 -0.000008031 0.000000921 -0.000029679 -0.000021083 -0.000003214 -0.000001593 -0.000010468 -0.000002762 0.000028526 -0.000008961 -0.000016801 0.000024463 0.000009661 -0.000012550 0.000051107 0.000147354 -0.000131201 -0.000001455 -0.000001479 0.000008296 -0.000000355 -0.000000111 0.000003001 -0.000015728 0.000010920 -0.000007547 0.000000807 -0.000015564 0.000004686 0.000015412 -0.000003168 0.000008296 0.000000257 -0.000013972 0.000007190 0.000001216 -0.000002889 0.000005549 -0.000011483 -0.000005101 0.000007478 -0.000005400 -0.000006757 0.000010435 0.000003575 0.000002013 -0.000002375 0.000004076 0.000007715 0.000008992 -0.000001809 0.000008883 0.000007019 -0.000002554 0.000000508 0.000020578 -0.000001812 -0.000009194 0.000007176 -0.000002602 -0.000003181 0.000012063 0.000019333 -0.000008658 -0.000006949 0.000007942 0.000001367 -0.000005141 -0.000007703 -0.000001419 -0.000000254 -0.000000499 0.000000756 -0.000008272 -0.000001885 0.000002780 0.000008125 -0.000003078 -0.000000985 -0.000006106 387.29700959999974 AuxInfo=1/0/N:13,14,15,11,25,26,21,23,12,10,20,24,22,27,17,16,18,19,28,2,3,4,9,7,8,6,5,1/E:(1,2,3)(20,21,22)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.2,25.2,27.4/rA:49SFFFN4NN2N2N1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s5;s10;s6s11;s5;s5;s5;s6;s6;s1s16;s1s17;s16;s17;s20;s18;s19;s22s23;s21;s7s24s26;s2s3s4s22;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000137392 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C19H21F3N5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 387.29700959999974 1 1 AuxInfo=1/0/N:13,14,15,11,25,26,21,23,12,10,20,24,22,27,17,16,18,19,28,2,3,4,9,7,8,6,5,1/E:(1,2,3)(20,21,22)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.2,25.2,27.4/rA:49SFFFN4NN2N2N1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s5;s10;s6s11;s5;s5;s5;s6;s6;s1s16;s1s17;s16;s17;s20;s18;s19;s22s23;s21;s7s24s26;s2s3s4s22;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2723.inp" -scrdir="/scratch/" chk=000137392-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 000137392 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 32 19 19 19 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 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 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 0 1 1 1 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000267 0.000071 0.062980 0.024637 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.821583e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2773.0919139729 330 768 330 106 106 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 49 49 49 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 0 387.29700959999974 AuxInfo=1/0/N:13,14,15,11,25,26,21,23,12,10,20,24,22,27,17,16,18,19,28,2,3,4,9,7,8,6,5,1/E:(1,2,3)(20,21,22)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.2,25.2,27.4/rA:49SFFFN4NN2N2N1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s5;s10;s6s11;s5;s5;s5;s6;s6;s1s16;s1s17;s16;s17;s20;s18;s19;s22s23;s21;s7s24s26;s2s3s4s22;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.852364 0.000000 6.804117 2.280707 0.000000 6.733129 2.266984 2.260021 0.000000 8.024711 6.594178 4.333433 5.701717 0.000000 3.135070 6.146699 5.098852 5.414473 5.059275 0.000000 5.286687 11.211296 10.366373 11.006216 9.442661 5.722270 0.000000 5.465090 11.710028 11.078589 11.640794 10.516230 6.518455 1.269585 0.000000 6.070330 12.448719 11.972802 12.485326 11.631074 7.510533 2.443502 1.184767 0.000000 6.862640 6.338620 4.256498 5.149130 1.554879 3.794880 8.530751 9.586620 10.701170 0.000000 5.615595 6.374335 4.524112 5.490233 2.618374 2.557264 7.050671 8.084016 9.190469 1.536368 0.000000 4.569140 6.426017 4.961558 5.316770 3.981944 1.470878 6.538431 7.492480 8.563248 2.554150 1.577588 0.000000 7.834325 5.587724 3.352911 5.180445 1.531549 5.197005 9.648121 10.622120 11.674473 2.541353 3.119462 4.480367 0.000000 8.618366 7.919995 5.680224 7.170577 1.526373 5.647787 9.148160 10.290253 11.430107 2.536385 3.108069 4.593224 2.500556 0.000000 9.210025 7.013496 4.783124 5.869383 1.531219 6.231556 10.844952 11.931937 13.055018 2.492759 3.912923 5.033726 2.486989 2.490355 0.000000 2.831963 4.886648 4.214740 4.412714 5.382147 1.423966 6.609043 7.232745 8.109165 4.269362 3.268671 2.475397 5.169362 6.220391 6.476542 0.000000 2.841043 7.317402 6.345072 6.792207 5.964998 1.436576 4.286025 5.100832 6.123108 4.800884 3.366076 2.502983 6.129115 6.243430 7.257699 2.503570 0.000000 1.821962 5.078176 5.006144 5.009430 6.746641 2.492926 6.503429 6.885686 7.602010 5.691510 4.636420 3.797535 6.386306 7.552701 7.853095 1.428844 2.997467 0.000000 1.834066 7.661587 7.072367 7.386482 7.269074 2.491737 3.782832 4.284514 5.154703 6.137904 4.710386 3.806585 7.270579 7.575467 8.573551 2.994008 1.421473 2.773535 0.000000 4.120588 3.696984 2.844745 3.114654 4.708116 2.471875 7.918417 8.584379 9.472014 3.772540 3.223773 2.847747 4.316723 5.805207 5.627808 1.415730 3.756292 2.427315 4.391357 0.000000 4.138474 8.415577 7.168835 7.823870 5.899952 2.492543 3.712696 4.782234 5.923111 4.849443 3.404741 2.904129 6.273435 5.837394 7.232035 3.756505 1.421217 4.393087 2.426747 4.832665 0.000000 4.622186 2.429826 2.434739 2.441233 5.611273 3.772259 8.930895 9.469800 10.259882 4.902921 4.533199 4.256863 4.931897 6.812846 6.380044 2.469369 4.941147 2.808346 5.308957 1.413819 6.108930 0.000000 2.779038 4.239901 4.773161 4.623788 7.390461 3.779521 7.694277 7.953812 8.556313 6.485552 5.613124 4.937079 6.798870 8.334924 8.396862 2.469813 4.383512 1.409175 4.067165 2.801111 5.756731 2.420225 0.000000 2.772817 8.947124 8.363667 8.776989 8.288281 3.784239 2.519655 2.885119 3.759166 7.228555 5.742394 4.962910 8.319566 8.391313 9.651886 4.377501 2.468980 4.052671 1.405033 5.757193 2.811752 6.643951 5.229151 0.000000 4.108674 2.834218 3.646803 3.442357 6.917668 4.300203 8.846550 9.203439 9.861387 6.174662 5.592796 5.143092 6.180857 8.028880 7.763327 2.876291 5.211583 2.457839 5.195626 2.453782 6.514298 1.407657 1.412192 6.437339 0.000000 4.641707 9.618438 8.460138 9.156190 7.121066 3.785670 2.411364 3.586781 4.764510 6.169805 4.731328 4.302669 7.475497 6.865407 8.482434 4.939783 2.469692 5.308074 2.812265 6.110770 1.405965 7.313417 6.646267 2.444737 7.559433 0.000000 4.108515 9.864108 9.000965 9.589617 8.233797 4.298599 1.426490 2.346924 3.480779 7.251342 5.760642 5.170147 8.422624 8.087960 9.621100 5.198999 2.862026 5.179094 2.446002 6.509044 2.442466 7.552369 6.431874 1.420181 7.534512 1.413549 0.000000 6.113972 1.396829 1.451594 1.423892 5.463667 4.956464 10.289644 10.885076 11.703041 5.037161 5.094860 5.095208 4.652742 6.821226 5.935754 3.808703 6.223161 4.302388 6.734145 2.486838 7.272130 1.495642 3.810914 8.073653 2.536157 8.541471 8.903844 0.000000 7.413312 7.284659 5.241503 5.879946 2.139180 4.292884 8.733523 9.843895 10.985696 1.105182 2.191147 2.871618 3.460943 2.744468 2.634171 4.980293 5.195044 6.405146 6.583079 4.623825 5.063353 5.806214 7.296707 7.607480 7.060856 6.328777 7.505522 5.950924 0.000000 6.757692 5.524720 3.522555 4.131164 2.128477 3.858846 9.098641 10.081536 11.156727 1.105572 2.189129 2.738809 2.722127 3.449482 2.630713 4.025272 5.088496 5.417134 6.324424 3.253189 5.413320 4.230165 6.046914 7.541410 5.571451 6.794112 7.753485 4.197770 1.786773 0.000000 6.026920 7.385688 5.511164 6.588926 2.948989 3.077001 6.552442 7.670550 8.815183 2.189701 1.103570 2.207446 3.608090 2.862159 4.303403 4.035817 3.443675 5.304143 4.818541 4.215836 3.024573 5.530573 6.384425 5.627552 6.501847 4.193503 5.378796 6.144080 2.508425 3.107002 0.000000 5.310145 5.683462 3.904270 5.171000 2.842195 2.572261 7.056756 8.003873 9.059692 2.191019 1.103534 2.179453 2.758694 3.406624 4.244096 2.896749 3.371848 4.163186 4.545370 2.744522 3.628378 3.916515 4.996409 5.600469 4.918062 4.895957 5.758745 4.513953 3.108906 2.591195 1.778350 0.000000 4.897014 5.967115 4.583425 4.551826 4.076916 2.089778 7.489347 8.386730 9.420035 2.571048 2.213822 1.106228 4.586791 4.974184 4.853000 2.609482 3.354624 3.930038 4.499396 2.612959 3.939736 3.914162 4.891784 5.754974 4.905786 5.320724 6.104204 4.591392 2.834332 2.328041 3.062705 2.767824 0.000000 4.945354 7.500265 6.028832 6.279671 4.516423 2.099749 6.193408 7.215187 8.318119 3.075333 2.214231 1.102063 5.263638 4.885850 5.493405 3.356922 2.622530 4.533300 3.945491 3.906673 2.625648 5.306261 5.779443 4.914202 6.120938 3.915738 4.906877 6.158625 3.012108 3.437298 2.389316 3.038549 1.768009 0.000000 7.554378 4.595552 2.326200 4.124687 2.164577 5.069849 9.978669 10.889381 11.908690 2.717622 3.362823 4.439852 1.100573 3.455900 2.761950 4.793708 6.178642 5.963917 7.241812 3.714311 6.554487 4.131833 6.216553 8.406231 5.437498 7.833460 8.681228 3.655265 3.699158 2.438501 4.116632 2.942559 4.321023 5.343586 0.000000 7.206489 5.647981 3.574965 5.511278 2.164347 4.725653 8.796951 9.740102 10.770943 2.838867 2.836714 4.240072 1.098921 2.696376 3.445791 4.722105 5.486141 5.851937 6.556396 4.075946 5.605347 4.751268 6.319386 7.522697 5.857847 6.725768 7.610344 4.749241 3.825933 3.188307 3.197616 2.193133 4.571843 5.043502 1.798340 0.000000 8.860114 6.114203 3.945418 5.876576 2.150106 6.279158 10.513449 11.493869 12.540846 3.483302 4.151484 5.561225 1.100895 2.754666 2.655895 6.224611 7.160453 7.393843 8.285111 5.330827 7.233401 5.804167 7.722534 9.286387 7.025745 8.374680 9.339226 5.350896 4.265583 3.676492 4.504384 3.793381 5.665069 6.302125 1.804005 1.795987 0.000000 7.998439 7.911196 5.768785 7.357651 2.158142 5.166084 8.226462 9.354629 10.481997 2.801782 2.784854 4.310821 2.721404 1.098822 3.448434 5.797769 5.570604 7.049955 6.848549 5.571404 5.083386 6.626135 7.890644 7.565067 7.724900 6.019829 7.212053 6.833826 3.169363 3.786155 2.303487 2.926609 4.907619 4.606418 3.709653 2.452413 3.108557 0.000000 8.954210 8.682920 6.449299 7.703484 2.155012 5.891474 9.200827 10.393774 11.560279 2.734187 3.392866 4.682801 3.455237 1.100877 2.732045 6.642401 6.431947 8.013626 7.819651 6.330940 5.886677 7.442609 8.903179 8.590975 8.671185 6.873854 8.182194 7.502328 2.482385 3.709090 3.003321 3.982402 5.041808 4.740926 4.291301 3.709035 3.752006 1.802404 0.000000 9.546871 8.315656 6.064474 7.713445 2.150285 6.645824 10.017677 11.149784 12.275598 3.484485 4.129257 5.646351 2.730686 1.100733 2.691483 7.115840 7.237295 8.414264 8.531902 6.597046 6.829216 7.475602 9.100662 9.322234 8.699235 7.799278 9.004005 7.331123 3.716264 4.259944 3.904558 4.270148 5.988207 5.981694 3.751604 3.026911 2.524304 1.796371 1.801390 0.000000 9.048244 6.260299 4.130206 4.981099 2.157957 6.199936 11.216427 12.248107 13.343178 2.718914 4.168244 5.071647 2.697961 3.445707 1.100748 6.247476 7.375477 7.580002 8.626045 5.234710 7.551383 5.825380 7.990039 9.804311 7.230807 8.873924 9.924956 5.210733 2.989322 2.382854 4.793685 4.415503 4.676494 5.647589 2.511866 3.730252 2.961549 4.285676 3.740157 3.693092 0.000000 10.071018 7.473942 5.250855 6.548291 2.158738 7.137639 11.555329 12.648283 13.768579 3.456913 4.752953 6.003486 2.718968 2.703159 1.100585 7.334652 8.109663 8.677074 9.409516 6.443437 8.029482 7.089811 9.153467 10.446499 8.457251 9.225406 10.373960 6.531751 3.642550 3.646388 5.036398 4.949700 5.891395 6.478638 3.138593 3.695766 2.419019 3.701111 3.066538 2.435053 1.799655 0.000000 9.534509 7.861435 5.671639 6.503587 2.160041 6.462518 10.905499 12.037243 13.185054 2.697980 4.152334 5.124050 3.446339 2.731296 1.100790 6.889727 7.432469 8.304524 8.802046 6.172171 7.285921 7.049828 8.966434 9.839585 8.428441 8.504640 9.715563 6.704600 2.363807 2.961383 4.411223 4.727810 4.926991 5.374685 3.752440 4.290437 3.678736 3.744336 2.509766 3.051174 1.802366 1.801553 0.000000 5.007797 3.984780 2.526722 3.023041 3.718677 2.721691 8.306437 9.094306 10.056815 2.785629 2.570888 2.501571 3.476828 4.916371 4.558662 2.183756 4.088374 3.429739 4.996166 1.089488 4.923086 2.148871 3.889831 6.334271 3.420865 6.283727 6.897402 2.634519 3.660868 2.179799 3.653249 2.263192 2.141310 3.574628 2.872306 3.431908 4.517347 4.829915 5.412414 5.706808 4.167769 5.407841 5.091831 0.000000 5.026714 8.485015 6.987904 7.737486 5.106242 2.741289 4.555125 5.708546 6.874913 4.101406 2.772798 2.569730 5.673967 4.926408 6.397849 4.082966 2.189675 4.995082 3.430035 4.912623 1.092755 6.270618 6.324074 3.903963 6.890981 2.144138 3.416458 7.267795 4.192760 4.811194 2.172170 3.239107 3.637877 2.149438 6.059672 5.101031 6.600455 4.231314 4.873245 5.940035 6.813189 7.183264 6.371244 4.758441 0.000000 2.877768 4.902904 5.732934 5.502643 8.459176 4.654369 7.866716 7.951822 8.413729 7.560767 6.630536 5.908754 7.829511 9.363801 9.484635 3.453006 5.035978 2.164249 4.428852 3.895326 6.409894 3.415459 1.094300 5.402739 2.173130 7.136693 6.712931 4.703215 8.360373 7.139088 7.343434 6.000492 5.900039 6.681255 7.257257 7.302793 8.726663 8.870323 9.938997 10.120917 9.076038 10.227370 10.058602 4.984125 7.093519 0.000000 2.864188 9.360036 9.011116 9.338580 9.275822 4.656001 2.795886 2.650512 3.216701 8.222792 6.745111 5.928444 9.216681 9.421008 10.639494 5.027827 3.453140 4.409452 2.165646 6.408202 3.907433 7.131293 5.401370 1.095802 6.715439 3.443533 2.191119 8.601625 8.638819 8.470499 6.683451 6.528331 6.645164 5.926051 9.248205 8.397110 10.174981 8.582378 9.657844 10.332355 10.744791 11.429496 10.863211 7.100859 4.999682 5.351402 0.000000 4.956826 2.522240 3.993659 3.652121 7.705282 5.393015 9.781003 10.063186 10.651648 7.073998 6.590903 6.206830 6.847640 8.864415 8.461352 3.969118 6.278410 3.448184 6.177005 3.448677 7.583471 2.182632 2.182538 7.361795 1.092860 8.595343 8.506047 2.778631 7.983812 6.406734 7.514754 5.874561 5.915557 7.195538 6.033770 6.571754 7.596882 8.595523 9.556631 9.460818 7.854661 9.089289 9.185277 4.323151 7.969394 2.511787 7.544036 0.000000 5.733891 10.493064 9.187448 9.981850 7.371333 4.670106 2.594659 3.863454 5.036722 6.529136 5.181132 4.941335 7.844283 6.899575 8.707807 5.893942 3.461276 6.360257 3.905459 6.980953 2.179677 8.228567 7.697046 3.431807 8.557612 1.093270 2.166432 9.386966 6.570873 7.277922 4.446610 5.445345 5.982450 4.422731 8.324792 7.111334 8.673102 6.044299 6.803604 7.788835 9.214713 9.395969 8.648224 7.037121 2.475009 8.210987 4.343919 9.599288 0.000000 C19H21F3N5S(1+) 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 0 387.29700959999974 AuxInfo=1/0/N:13,14,15,11,25,26,21,23,12,10,20,24,22,27,17,16,18,19,28,2,3,4,9,7,8,6,5,1/E:(1,2,3)(20,21,22)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.2,25.2,27.4/rA:49SFFFN4NN2N2N1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s5;s10;s6s11;s5;s5;s5;s6;s6;s1s16;s1s17;s16;s17;s20;s18;s19;s22s23;s21;s7s24s26;s2s3s4s22;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2202890 0.0922460 0.0687173 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= 23005 NPrTT= 117053 LenC2= 18563 LenP2D= 56285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 4.20D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 307 308 308 308 308 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1705.49548034876 -1705.42936150570 0.066118843052 -1705.75542693591 -0.326065430201 -1703.21168132924 2.543745606670 -1705.60596858631 -2.394287257073 -1705.97182675200 -0.365858165687 -1705.97806802970 -0.006241277706 -1705.99016014545 -0.012092115744 -1705.99122257529 -0.001062429847 -1705.99144673099 -0.000224155695 -1705.99145756590 -0.000010834907 -1705.99146441025 -0.000006844354 -1705.99129495756 0.000169452685 -1705.99130536006 -0.000010402492 -1705.99130398101 0.000001379045 -1705.99130537953 -0.000001398524 -1705.99130547562 -0.000000096089 -1705.99130547700 -0.000000001378 -1705.99130547743 -0.000000000428 -1705.99130547739 0.000000000036 -1705.99130547749 -0.000000000100 -1705.99130548 21 1.698700046199e+03 -9.524426129440e+03 3.346642863791e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349852 IEndB= 349852 NGot= 939524096 MDV= 939300115 LenX= 939300115 LenY= 939190774 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523272 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= 690000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.37D-14 1.00D-09 XBig12= 1.24D+03 2.33D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.37D-14 1.00D-09 XBig12= 7.40D+02 4.98D+00. 147 vectors produced by pass 2 Test12= 2.37D-14 1.00D-09 XBig12= 4.32D+00 3.27D-01. 147 vectors produced by pass 3 Test12= 2.37D-14 1.00D-09 XBig12= 2.96D-03 5.24D-03. 102 vectors produced by pass 4 Test12= 2.37D-14 1.00D-09 XBig12= 5.70D-07 5.17D-05. 17 vectors produced by pass 5 Test12= 2.37D-14 1.00D-09 XBig12= 6.17D-11 4.55D-07. 3 vectors produced by pass 6 Test12= 2.37D-14 1.00D-09 XBig12= 1.18D-14 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 710 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 287.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 433.691 16.146 284.572 18.056 -13.241 145.602 835.684 -16.043 581.512 57.765 -51.342 260.868 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9782.600S 2017-07-12T02:08:32.000+02:00 -88.20336 -24.40143 -24.39843 -24.39179 -14.29469 -14.24227 -14.16543 -14.15818 -14.14877 -10.24692 -10.11916 -10.10869 -10.10788 -10.10056 -10.07605 -10.07566 -10.06329 -10.06167 -10.05481 -10.05372 -10.04633 -10.04194 -10.03181 -10.02159 -10.02020 -10.01752 -10.01429 -10.00844 -7.80484 -5.82796 -5.82315 -5.81382 -1.28039 -1.20891 -1.19749 -1.13163 -1.09269 -1.00780 -0.99753 -0.90767 -0.89720 -0.87990 -0.85413 -0.84395 -0.83936 -0.81927 -0.80815 -0.80399 -0.77856 -0.76360 -0.74049 -0.71769 -0.70822 -0.70112 -0.66759 -0.66632 -0.64765 -0.63771 -0.63564 -0.62279 -0.62188 -0.61050 -0.60721 -0.60178 -0.58461 -0.57812 -0.56311 -0.55609 -0.54384 -0.53946 -0.53526 -0.53192 -0.53039 -0.52441 -0.52205 -0.51992 -0.51876 -0.51727 -0.51065 -0.50656 -0.50054 -0.49089 -0.48454 -0.48235 -0.48009 -0.47524 -0.46818 -0.46582 -0.45984 -0.45571 -0.45449 -0.45210 -0.44126 -0.43936 -0.43755 -0.43566 -0.42090 -0.40402 -0.39710 -0.37512 -0.36270 -0.34865 -0.34234 -0.31907 -0.29596 -0.26459 -0.17381 -0.16582 -0.15990 -0.15002 -0.14731 -0.13626 -0.10603 -0.10134 -0.09453 -0.09131 -0.09006 -0.08888 -0.07334 -0.07191 -0.06166 -0.05848 -0.05277 -0.04634 -0.04288 -0.03086 -0.02759 -0.02042 -0.02007 -0.01039 -0.00641 -0.00431 0.00177 0.00638 0.01036 0.01824 0.02031 0.02312 0.03268 0.04007 0.04590 0.04872 0.05468 0.05804 0.06267 0.07296 0.07645 0.08205 0.08579 0.09321 0.09866 0.10557 0.11487 0.12152 0.12445 0.12867 0.13053 0.13738 0.14130 0.14832 0.15402 0.16365 0.16601 0.16937 0.17611 0.17978 0.18114 0.18394 0.19000 0.19437 0.19975 0.20475 0.20752 0.20950 0.21512 0.21839 0.22529 0.22887 0.24031 0.24374 0.25105 0.25239 0.25880 0.26362 0.26514 0.27510 0.27943 0.28087 0.28640 0.29076 0.29798 0.30061 0.30429 0.30791 0.31061 0.31294 0.31892 0.33009 0.33285 0.33802 0.34452 0.34689 0.35461 0.35697 0.36401 0.37125 0.38071 0.38623 0.40166 0.41474 0.42254 0.43068 0.43368 0.43878 0.45350 0.47266 0.48325 0.48581 0.49511 0.50239 0.50669 0.51830 0.52335 0.53649 0.55025 0.55912 0.56156 0.56846 0.59082 0.59905 0.60360 0.61661 0.62780 0.63432 0.64926 0.66171 0.68473 0.68901 0.69969 0.71225 0.71484 0.75516 0.76023 0.76752 0.77274 0.78713 0.79485 0.80111 0.81877 0.83083 0.84201 0.84751 0.84985 0.86446 0.86564 0.87632 0.88583 0.88742 0.90465 0.90915 0.92355 0.92863 0.93294 0.95197 0.96226 0.96539 0.97831 0.98359 0.99951 1.00452 1.01031 1.01231 1.03342 1.03922 1.04652 1.06193 1.06773 1.07566 1.09421 1.10494 1.11954 1.13973 1.16414 1.21079 1.21919 1.23558 1.25403 1.28595 1.28875 1.30654 1.35771 1.38845 1.41854 1.43581 1.50094 1.68843 1.77336 2.11115 5.02250 5.06084 5.17537 7.42797 22.13916 22.20792 22.31011 22.32062 22.38755 22.40629 22.42477 22.44084 22.45125 22.46719 22.48082 22.49064 22.51626 22.55647 22.58040 22.61541 22.62155 22.68460 22.69255 31.10119 31.28003 31.42116 31.44273 31.46503 52.80495 52.84538 52.97077 191.69976 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 S F F F N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.290356 -0.135672 -0.212733 -0.156839 -0.111813 -0.234390 -0.062747 -0.002526 -0.029093 -0.357616 -0.431581 -0.526059 -0.567906 -0.553292 -0.543147 0.560847 0.549291 -0.388670 -0.352748 -0.423125 -0.291206 0.307357 -0.241385 -0.381177 -0.400258 -0.418206 0.287572 0.240113 0.273923 0.266806 0.250246 0.271382 0.256185 0.280567 0.301512 0.266157 0.262093 0.276662 0.266466 0.266031 0.276772 0.267106 0.265881 0.230356 0.223535 0.267810 0.271549 0.281680 0.263932 1.00000 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 S F F F N N N N N C C C C C C C C C C C C C C C C C C C 0.290356 -0.135672 -0.212733 -0.156839 -0.111813 -0.234390 -0.062747 -0.002526 -0.029093 0.183113 0.090048 0.010693 0.261857 0.255868 0.266612 0.560847 0.549291 -0.388670 -0.352748 -0.192769 -0.067671 0.307357 0.026425 -0.109628 -0.118579 -0.154274 0.287572 0.240113 1.00000 -4.61503038e+00 5.55464319e+00 1.41281794e-01 4.33691362e+02 1.61456643e+01 2.84572101e+02 1.80561192e+01 -1.32411231e+01 1.45602343e+02 -6.4655 -5.3116 -0.0009 0.0012 0.0016 8.3455 18.1126 21.4833 23.9023 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.6175 21.4074 23.8773 25.3510 52.8684 62.2675 70.2674 85.5780 89.5397 92.8030 121.3998 127.4788 152.7417 172.5627 179.1739 196.9930 210.3603 233.4777 244.6701 258.0788 263.7562 271.0602 305.0289 306.3954 340.0065 345.1135 354.6685 361.2946 382.7880 397.9382 403.5114 420.5685 432.6186 438.9215 441.2808 455.2377 457.5721 465.9930 483.2022 487.0654 500.2903 520.0270 543.0119 575.9472 614.2637 626.4878 629.9424 646.0150 674.8291 683.4523 710.1202 719.6313 720.5218 749.6661 768.7018 802.1026 815.6505 832.7639 842.8949 861.3829 873.0803 875.1070 915.4890 924.6565 934.4244 935.0628 946.0015 961.0224 977.1457 1010.0843 1027.2192 1037.4206 1044.9325 1053.0918 1070.4054 1089.1282 1102.3051 1110.4399 1116.1362 1133.9599 1150.9656 1161.5611 1184.3282 1214.8215 1233.4707 1237.5216 1248.9590 1258.1549 1275.2428 1289.1087 1298.5960 1301.0564 1322.0982 1329.1888 1348.3500 1369.0801 1371.5224 1382.3332 1393.1844 1415.1484 1422.6790 1423.0525 1426.2853 1450.9354 1455.2984 1460.4186 1466.3394 1471.6374 1475.3143 1481.3376 1487.9811 1490.2431 1493.7532 1499.5048 1502.4704 1560.3170 1585.0069 1596.5928 1618.7024 2048.8552 3002.8350 3007.1717 3021.9695 3024.4523 3027.8881 3031.3173 3064.7799 3076.7135 3094.4313 3140.9229 3141.0163 3142.6133 3144.7309 3147.6978 3153.4644 3156.8013 3157.6641 3158.2961 3181.3529 3184.4567 3198.9323 3.2030 14.3137 6.3342 7.8070 4.4806 6.0444 7.5653 8.1377 2.5266 3.9933 5.0046 5.3754 3.8771 4.6620 2.0471 9.0076 1.7196 6.8693 9.1102 1.4547 1.5391 1.3393 5.6568 6.8317 2.9448 3.0859 8.3620 4.2579 7.9263 4.0093 3.7750 3.8792 2.4221 3.8881 4.5519 9.9386 3.9023 4.7965 4.2737 5.2161 7.8473 3.6446 7.3415 3.8368 8.1098 5.9595 6.6173 7.7872 7.3793 5.9638 2.9186 3.5273 2.8076 3.4180 1.7371 1.4477 1.8242 1.4392 4.2960 2.5106 1.9640 2.1902 3.2855 3.9053 4.1878 1.3842 2.2756 1.4502 3.8863 6.4215 3.5472 6.5817 1.1997 2.1405 1.7413 3.2641 2.7448 5.0268 1.5890 1.6209 1.5183 1.3103 1.3668 1.7583 1.9649 1.9540 1.8745 1.4849 1.5646 1.6264 2.1644 1.3279 1.6115 1.8017 2.6775 3.1518 1.4175 1.2900 7.2998 4.5478 1.6117 2.0339 1.1475 1.0965 1.0468 1.1083 1.0515 1.0646 2.7133 1.1437 1.0571 1.0773 2.4008 1.1300 1.0720 6.8684 7.9587 6.3023 7.1661 13.9763 1.0656 1.0600 1.0557 1.0346 1.0321 1.0339 1.1021 1.1017 1.1048 1.0925 1.1056 1.1055 1.1050 1.1054 1.1055 1.1050 1.0902 1.0871 1.0965 1.0963 1.0888 0.0006 0.0039 0.0021 0.0030 0.0074 0.0138 0.0220 0.0351 0.0119 0.0203 0.0435 0.0515 0.0533 0.0818 0.0387 0.2059 0.0448 0.2206 0.3213 0.0571 0.0631 0.0580 0.3101 0.3779 0.2006 0.2166 0.6197 0.3275 0.6843 0.3741 0.3621 0.4043 0.2671 0.4413 0.5222 1.2135 0.4814 0.6137 0.5879 0.7291 1.1572 0.5807 1.2754 0.7499 1.8029 1.3781 1.5472 1.9148 1.9799 1.6413 0.8671 1.0762 0.8588 1.1318 0.6048 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