Gaussian 09 GINC-KIMIK2022 CBGUSER 000101744 EM64L-G09RevD.01 27-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 272.2160999999998 0 1 AuxInfo=1/0/N:15,12,21,22,18,20,16,8,19,10,6,9,7,4,14,13,17,5,11,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,15.3,16.3,17.3,20.2/rA:44ONN2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4s5;s4;s4;s2s7;s2s8;s1s5;s7;s11;s13;s12;s13;s3s14;s14;s3s16;s17;s18;s20s21;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s1;s15;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9609.inp" -scrdir="/scratch/" chk=000101744.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 000101744 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 16 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 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 21 21 22 11 36 5 9 10 17 19 6 7 8 23 6 11 24 25 26 9 12 27 10 28 29 30 31 32 33 13 34 15 35 14 16 17 18 37 38 19 39 20 21 40 41 22 42 22 43 44 1.424 0.9726 1.487 1.4849 1.4801 1.3464 1.3528 1.5408 1.5474 1.5397 1.0957 1.5444 1.5308 1.0989 1.096 1.0972 1.5461 1.4994 1.0998 1.5366 1.0964 1.0967 1.0982 1.098 1.0919 1.098 1.5078 1.087 1.3373 1.087 1.3955 1.3824 1.4107 1.4052 1.0846 1.0843 1.3801 1.0835 1.3921 1.3919 1.0822 1.0851 1.3971 1.0886 1.3893 1.0858 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 9 17 6 6 6 7 7 8 2 2 2 6 6 11 4 4 4 5 5 25 4 4 4 9 9 12 4 4 4 10 10 28 2 2 2 7 7 30 2 2 2 8 8 32 1 1 1 5 5 13 7 7 15 11 11 14 13 13 17 12 12 37 13 13 19 3 3 14 14 14 21 3 3 16 17 17 22 18 18 22 20 20 21 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 36 9 10 10 19 7 8 23 8 23 23 6 11 24 11 24 24 5 25 26 25 26 26 9 12 27 12 27 27 10 28 29 28 29 29 7 30 31 30 31 31 8 32 33 32 33 33 5 13 34 13 34 34 15 35 35 14 16 16 17 18 18 37 38 38 19 39 39 14 20 20 21 40 40 16 41 41 22 42 42 22 43 43 21 44 44 108.1674 107.6682 110.9291 108.3062 118.2157 110.538 106.2756 110.7629 106.9114 111.7055 110.4382 111.2025 112.2862 107.9773 111.7705 105.4422 107.7925 109.526 110.4226 108.7587 110.0147 111.6778 106.3982 108.9466 112.4505 107.3802 111.8164 107.5314 108.5006 109.1897 110.3371 110.0797 110.031 110.0158 107.17 111.5902 109.006 109.454 109.4437 112.176 104.9213 111.9538 111.5156 109.1379 109.9532 109.5012 104.4998 109.3225 109.4735 103.6794 111.8256 108.061 114.1065 124.0301 118.0849 117.8777 121.8088 117.2009 120.9903 117.6993 121.9683 120.3324 120.4046 121.6472 117.9482 117.128 123.1353 119.7259 121.8494 120.0943 118.0563 120.3977 124.32 115.2735 124.1174 115.0476 120.8345 121.6249 119.7971 118.578 119.5772 120.2583 120.1641 120.0114 119.9159 120.0727 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 36 36 36 9 9 9 10 10 10 5 5 5 10 10 10 5 5 5 9 9 9 19 19 17 17 7 7 7 8 8 8 23 23 23 6 6 6 8 8 8 23 23 23 6 6 6 7 7 7 23 23 23 2 2 2 11 11 11 24 24 24 2 2 2 6 6 6 24 24 24 4 4 4 12 12 12 27 27 27 4 4 9 9 27 27 4 4 4 28 28 28 29 29 29 1 1 5 5 34 34 7 7 35 35 11 11 16 16 11 11 14 14 13 13 18 18 13 13 17 17 13 13 39 39 3 3 14 14 14 14 40 40 17 17 42 42 18 18 43 43 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 11 11 11 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 17 17 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 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 5 13 34 6 11 24 6 11 24 7 30 31 7 30 31 8 32 33 8 32 33 14 20 16 41 5 25 26 5 25 26 5 25 26 9 12 27 9 12 27 9 12 27 10 28 29 10 28 29 10 28 29 4 25 26 4 25 26 4 25 26 1 13 34 1 13 34 1 13 34 2 30 31 2 30 31 2 30 31 15 35 15 35 15 35 2 32 33 2 32 33 2 32 33 14 16 14 16 14 16 37 38 37 38 17 18 17 18 19 39 19 39 3 20 3 20 21 40 21 40 3 41 3 41 22 42 22 42 22 43 22 43 21 44 21 44 20 44 20 44 -170.5189 -47.7083 74.4273 62.4135 -171.5057 -52.8087 -55.9295 70.1512 -171.1518 -63.5374 175.4687 61.233 56.4801 -64.5139 -178.7495 55.6663 -68.003 177.0564 -62.2897 174.0411 59.1004 -0.0177 179.9853 -0.0009 179.723 -54.6056 66.6963 -176.9057 61.0515 -177.6466 -61.2485 -178.9664 -57.6645 58.7335 53.5216 -71.0189 169.7001 -61.7375 173.722 54.441 177.3413 52.8008 -66.4802 -61.5346 177.4152 59.3356 56.5491 -64.5011 177.4193 178.2727 57.2225 -60.8571 -3.3601 -124.9078 117.1799 -129.7256 108.7266 -9.1856 113.4226 -8.1252 -126.0374 178.4005 57.0029 -69.3937 -55.8274 -177.225 56.3784 59.5948 -61.8028 171.8006 5.1393 125.8779 -118.0969 130.0519 -109.2095 6.8157 -110.9422 9.7963 125.8216 -118.5606 62.4467 118.4953 -60.4975 0.0648 -178.928 4.2117 128.7544 -116.9688 125.4482 -110.0092 4.2677 -116.6974 7.8452 122.1221 117.4748 -62.5634 -121.2149 58.747 1.8152 -178.2229 -179.5035 0.5243 -0.5088 179.5189 179.9281 -0.0242 -0.0322 -179.9846 -179.947 1.2554 0.0151 -178.7824 0.0339 -179.9691 179.987 -0.0159 179.9726 -1.1575 0.0215 178.8914 0.0022 -179.7065 178.8427 -0.8659 179.998 0.0121 0.0009 -179.985 -0.0116 179.7594 -178.9794 0.7916 0.0088 -179.9369 179.9949 0.0491 -0.0034 179.9423 -179.7747 0.171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 13897 LenP2D= 44646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.78D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00164 0.00392 0.00528 0.00644 0.00669 0.00940 0.01558 0.01713 0.01855 0.02094 0.02095 0.02106 0.02154 0.02162 0.02182 0.02194 0.02203 0.02215 0.02249 0.02311 0.02345 0.02370 0.02573 0.02855 0.02883 0.02927 0.03385 0.03462 0.03778 0.04022 0.04461 0.04605 0.04649 0.04804 0.04999 0.05116 0.05175 0.05269 0.05610 0.05747 0.06108 0.06639 0.07462 0.07621 0.07787 0.07884 0.08128 0.08413 0.08661 0.08909 0.09256 0.09736 0.09971 0.11486 0.13484 0.13966 0.15072 0.15632 0.15933 0.15982 0.15992 0.16001 0.16004 0.16025 0.16030 0.16302 0.17180 0.18098 0.18304 0.19325 0.21696 0.21986 0.22263 0.22551 0.23430 0.24237 0.24539 0.24801 0.24872 0.25920 0.26025 0.27382 0.27838 0.29194 0.30684 0.31437 0.31923 0.32309 0.32765 0.33111 0.33690 0.33797 0.33863 0.33903 0.33953 0.34038 0.34142 0.34232 0.34245 0.34344 0.34981 0.35137 0.35243 0.35277 0.35308 0.35376 0.35412 0.35478 0.35559 0.35576 0.35771 0.37034 0.40592 0.42164 0.44415 0.45576 0.46024 0.46767 0.47209 0.47812 0.48427 0.52688 0.53133 0.53497 0.58202 RFO step: Lambda=-1.38125135D-07. 1 2 3 0.00158873 0.00000163 0.00000000 0.00000364 0.00000352 0.00000352 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 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 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 2.79908 1.87260 2.83471 2.82333 2.83329 2.62862 2.54501 2.93837 2.96438 2.93186 2.08784 2.95859 2.92930 2.09266 2.08405 2.09085 3.00418 2.85655 2.09489 2.96853 2.09160 2.09079 2.08813 2.08788 2.08606 2.08753 2.88758 2.09565 2.56429 2.08307 2.72783 2.64948 2.74880 2.71168 2.07094 2.07449 2.69674 2.06846 2.70628 2.63875 2.06735 2.07277 2.63662 2.06792 2.70401 2.07051 2.07014 1.89481 1.87762 1.94719 1.89305 2.04305 1.94596 1.88396 1.91738 1.88373 1.90572 1.92689 1.92675 1.94956 1.84737 1.98488 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2.09449 2.10567 2.04472 2.13280 2.10527 2.09138 2.08653 2.09330 2.09953 2.09035 -3.01596 -0.90307 1.22281 1.22855 -2.82800 -0.82642 -0.84623 1.38041 -2.90120 -0.98757 -3.11133 1.14590 1.12162 -1.00214 -3.02810 1.10327 -1.03485 -3.04549 -0.96235 -3.10047 1.17208 0.00780 -3.13548 -0.00046 3.13988 -0.86139 1.26460 -2.96830 1.20499 -2.95221 -0.90192 -2.97658 -0.85059 1.19970 1.07294 -1.08770 3.11230 -0.99352 3.12903 1.04584 -3.08843 1.03412 -1.04906 -0.95380 -3.06889 1.15329 1.15196 -0.96313 -3.02413 -3.04949 1.11860 -0.94240 -0.27237 -2.41339 1.81831 -2.47970 1.66247 -0.38901 1.74909 -0.39192 -2.44341 -3.05688 1.13659 -1.02529 -0.86186 -2.95156 1.16974 1.22408 -0.86562 -3.02750 -0.12120 1.97909 -2.23095 2.04944 -2.13345 -0.06030 -2.14091 -0.04062 2.03253 -2.05573 1.10262 2.12345 -1.00139 0.02055 -3.10429 -0.15053 1.96602 -2.24413 1.95390 -2.21273 -0.13970 -2.24583 -0.12927 1.94376 2.42490 -0.70957 -1.83372 1.31499 0.31935 -2.81512 -3.13010 0.01138 -0.00563 3.13585 -3.13716 -0.00278 -0.00266 3.13173 -3.13872 0.01113 0.00956 -3.12377 -0.00626 3.13706 -3.14112 0.00221 -3.13215 0.02002 0.00221 -3.12880 -0.00843 3.13446 3.12490 -0.01539 3.13881 -0.00193 -0.00442 3.13803 -0.00451 3.14079 3.12659 -0.01130 0.00219 -3.14043 -3.14029 0.00027 0.00229 -3.13827 3.14019 -0.00038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000012 0.007735 0.001589 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.022182e-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 1 1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 21 21 22 11 36 5 9 10 17 19 6 7 8 23 6 11 24 25 26 9 12 27 10 28 29 30 31 32 33 13 34 15 35 14 16 17 18 37 38 19 39 20 21 40 41 22 42 22 43 44 1.4812 0.9909 1.5001 1.494 1.4993 1.391 1.3468 1.5549 1.5687 1.5515 1.1048 1.5656 1.5501 1.1074 1.1028 1.1064 1.5897 1.5116 1.1086 1.5709 1.1068 1.1064 1.105 1.1049 1.1039 1.1047 1.528 1.109 1.357 1.1023 1.4435 1.402 1.4546 1.435 1.0959 1.0978 1.4271 1.0946 1.4321 1.3964 1.094 1.0969 1.3952 1.0943 1.4309 1.0957 1.0955 -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 = 0.0001|-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 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 11 5 5 9 17 6 6 6 7 7 8 2 2 2 6 6 11 4 4 4 5 5 25 4 4 4 9 9 12 4 4 4 10 10 28 2 2 2 7 7 30 2 2 2 8 8 32 1 1 1 5 5 13 7 7 15 11 11 14 13 13 17 12 12 37 13 13 19 3 3 14 14 14 21 3 3 16 17 17 22 18 18 22 20 20 21 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 36 9 10 10 19 7 8 23 8 23 23 6 11 24 11 24 24 5 25 26 25 26 26 9 12 27 12 27 27 10 28 29 28 29 29 7 30 31 30 31 31 8 32 33 32 33 33 5 13 34 13 34 34 15 35 35 14 16 16 17 18 18 37 38 38 19 39 39 14 20 20 21 40 40 16 41 41 22 42 42 22 43 43 21 44 44 108.5648 107.5799 111.5658 108.464 117.0581 111.4954 107.9427 109.8575 107.9301 109.1895 110.4024 110.3944 111.7017 105.8464 113.7254 108.9389 105.7906 107.9662 111.8951 109.37 110.4914 110.8706 106.2669 106.4618 113.1579 107.4583 112.2718 109.1655 108.1711 107.4619 110.1526 109.8345 111.1185 110.891 107.3969 111.8449 108.0477 108.3113 110.3877 110.6873 107.4107 111.5985 108.6744 107.3459 110.8208 111.3688 106.8372 104.1956 110.5138 108.7781 112.4768 109.867 110.7689 125.2458 116.1652 118.5826 123.7732 118.3183 117.9073 117.6579 124.3691 117.9717 121.8068 121.4861 116.7071 120.3521 119.8386 119.8075 123.1503 117.0945 119.7551 121.0696 119.8808 119.0467 123.8708 116.1268 120.0023 120.6429 117.1462 122.2109 120.6241 119.8314 119.5441 119.936 120.3016 119.7624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 36 36 36 9 9 9 10 10 10 5 5 5 10 10 10 5 5 5 9 9 9 19 19 17 17 7 7 7 8 8 8 23 23 23 6 6 6 8 8 8 23 23 23 6 6 6 7 7 7 23 23 23 2 2 2 11 11 11 24 24 24 2 2 2 6 6 6 24 24 24 4 4 4 12 12 12 27 27 27 4 4 9 9 27 27 4 4 4 28 28 28 29 29 29 1 1 5 5 34 34 7 7 35 35 11 11 16 16 11 11 14 14 13 13 18 18 13 13 17 17 13 13 39 39 3 3 14 14 14 14 40 40 17 17 42 42 18 18 43 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 11 11 11 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 17 17 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 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 5 13 34 6 11 24 6 11 24 7 30 31 7 30 31 8 32 33 8 32 33 14 20 16 41 5 25 26 5 25 26 5 25 26 9 12 27 9 12 27 9 12 27 10 28 29 10 28 29 10 28 29 4 25 26 4 25 26 4 25 26 1 13 34 1 13 34 1 13 34 2 30 31 2 30 31 2 30 31 15 35 15 35 15 35 2 32 33 2 32 33 2 32 33 14 16 14 16 14 16 37 38 37 38 17 18 17 18 19 39 19 39 3 20 3 20 21 40 21 40 3 41 3 41 22 42 22 42 22 43 22 43 21 44 21 44 20 44 20 -172.6683 -51.6243 70.186 70.3912 -162.0213 -47.3497 -48.4548 79.1327 -166.1956 -56.5532 -178.2461 65.6933 64.2635 -57.4294 -173.49 63.2077 -59.295 -174.5017 -55.1103 -177.613 67.1803 0.455 -179.645 -0.0231 179.9024 -49.3297 72.4695 -170.0597 69.0497 -169.1511 -51.6804 -170.5162 -48.7171 68.7537 61.4787 -62.3163 178.3375 -56.9082 179.2968 59.9505 -176.9463 59.2587 -60.0876 -54.6293 -175.8126 66.0916 66.0077 -55.1756 -173.2714 -174.721 64.0956 -54.0002 -15.6327 -138.2951 104.1551 -142.097 95.2406 -22.3093 100.1886 -22.4738 -140.0236 -175.0858 65.1887 -58.6971 -49.3109 -169.0364 67.0779 70.2082 -49.5173 -173.4031 -6.9653 113.3707 -127.842 117.3782 -122.2858 -3.4985 -122.6802 -2.3442 116.4431 -117.6116 63.325 121.842 -57.2214 1.3238 -177.7396 -8.6497 112.6142 -128.5985 111.9254 -126.8107 -8.0234 -128.7018 -7.4379 111.3493 138.9546 -40.6396 -105.0585 75.3474 18.3253 -161.2689 -179.3722 0.6182 -0.3294 179.661 -179.7394 -0.1533 -0.1437 179.4424 -179.8324 0.6427 0.5494 -178.9755 -0.3728 179.7297 -179.986 0.1166 -179.4496 1.1681 0.1353 -179.247 -0.4911 179.5861 179.034 -0.8889 179.8466 -0.1062 -0.2499 179.7974 -0.2588 179.957 179.1285 -0.6557 0.1308 -179.9316 -179.9189 0.0187 0.1246 -179.8133 179.9094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.2160999999998 AuxInfo=1/0/N:15,12,21,22,18,20,16,8,19,10,6,9,7,4,14,13,17,5,11,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,15.3,16.3,17.3,20.2/rA:44ONN2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4s5;s4;s4;s2s7;s2s8;s1s5;s7;s11;s13;s12;s13;s3s14;s14;s3s16;s17;s18;s20s21;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s1;s15;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.738954 0.000000 4.926182 5.025053 0.000000 4.334697 2.599412 7.403030 0.000000 2.411195 1.487046 5.035307 2.519952 0.000000 2.885752 2.501566 6.532931 1.540815 1.544439 0.000000 5.162634 2.506997 7.408900 1.547449 2.921435 2.538049 0.000000 4.611005 2.500477 7.134033 1.539718 2.900603 2.464675 2.480225 0.000000 4.803415 1.484899 6.070123 2.517696 2.399287 2.901677 1.546132 2.916379 0.000000 4.323960 1.480079 5.797757 2.507449 2.444249 2.895040 2.855536 1.536620 2.403368 0.000000 1.424004 2.506266 4.278478 3.697451 1.530840 2.546084 4.380225 3.671220 3.783411 3.054263 0.000000 5.684104 3.652200 8.165192 2.532745 3.685652 3.127341 1.499368 3.839646 2.522237 4.286783 5.194095 0.000000 2.394360 2.967448 2.771368 4.901077 2.516621 3.889122 5.261690 4.733652 4.261984 3.691413 1.507836 6.081894 0.000000 3.473616 3.672272 2.409863 5.733943 3.617050 4.927926 6.129500 5.207688 5.063567 4.000111 2.537550 7.138815 1.395499 0.000000 7.003343 4.851174 9.380215 3.584350 5.014435 4.387309 2.506145 4.794765 3.573839 5.355468 6.525073 1.337314 7.392236 8.418265 0.000000 2.937415 3.509574 2.414295 5.517010 3.009364 4.433193 5.596729 5.639890 4.472381 4.600875 2.467836 6.147144 1.382395 2.417649 7.417080 0.000000 4.619935 4.662807 1.346424 6.957405 4.753455 6.174688 7.155642 6.451066 5.911567 5.116805 3.808220 8.106797 2.401579 1.410683 9.350698 2.763753 0.000000 3.900705 3.997497 3.683330 5.703816 4.051286 5.083986 6.327826 4.867285 5.465625 3.794054 2.935603 7.508138 2.449181 1.405207 8.760915 3.712227 2.442708 0.000000 4.213066 4.510866 1.352753 6.755049 4.293408 5.769675 6.695018 6.759929 5.408076 5.551303 3.727807 7.257813 2.357007 2.730403 8.472573 1.380080 2.316261 4.135225 0.000000 5.780525 5.670685 2.372875 7.938810 5.922726 7.282582 8.174944 7.218501 6.938789 5.858101 4.940457 9.242236 3.665813 2.403191 10.458559 4.155731 1.392110 2.775144 3.598206 0.000000 5.243415 5.157331 4.168214 6.890508 5.394886 6.406162 7.479164 5.876314 6.577922 4.775549 4.327508 8.736137 3.714652 2.427222 9.948149 4.844698 2.821981 1.391909 4.967167 2.413228 0.000000 6.048599 5.888839 3.658228 7.919947 6.199251 7.391331 8.326466 6.981399 7.238690 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0.24195 0.52000 0.24234 1.2875 2.5325 1.0857 3.0414 -133.2070 -122.0941 -133.8948 -7.9480 -6.6644 -1.7685 -3.4750 7.6379 -4.1628 -7.9480 -6.6644 -1.7685 -43.9676 -10.7409 0.9225 -11.8119 43.1920 -10.2375 -19.9234 9.2008 3.8416 4.7171 -7417.8728 -1474.2513 -940.1957 -225.4709 36.5629 -48.0903 1.1629 -49.9498 -10.7092 -1466.9297 -1407.4254 -439.0607 -97.0621 -7.6626 35.1281 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.2160999999998 AuxInfo=1/0/N:15,12,21,22,18,20,16,8,19,10,6,9,7,4,14,13,17,5,11,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,15.3,16.3,17.3,20.2/rA:44ONN2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4s5;s4;s4;s2s7;s2s8;s1s5;s7;s11;s13;s12;s13;s3s14;s14;s3s16;s17;s18;s20s21;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s1;s15;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.752848 0.000000 5.082910 5.334292 0.000000 4.322455 2.598798 7.638124 0.000000 2.392278 1.500064 5.193518 2.524035 0.000000 2.810879 2.517576 6.697715 1.554920 1.565618 0.000000 5.071434 2.554802 7.483163 1.568684 2.888083 2.581881 0.000000 4.815849 2.539592 7.713880 1.551471 3.025533 2.512211 2.523159 0.000000 4.795785 1.494043 6.169310 2.530103 2.415818 3.002286 1.589743 2.877482 0.000000 4.385972 1.499315 6.372005 2.517412 2.480225 2.850746 2.988837 1.570877 2.428783 0.000000 1.481211 2.524425 4.413361 3.825873 1.550121 2.609018 4.417228 3.994671 3.791872 3.185684 0.000000 5.333473 3.613127 7.818501 2.571155 3.489656 3.102457 1.511621 3.897057 2.575621 4.364830 5.003590 0.000000 2.472896 3.084677 2.887578 5.036892 2.559084 3.957609 5.272839 5.140821 4.261023 4.003980 1.528044 5.778558 0.000000 3.741014 3.591060 2.502731 5.872037 3.595711 5.017508 6.062219 5.629186 4.835088 4.240261 2.621256 6.780086 1.443503 0.000000 6.623827 4.880490 9.000176 3.642445 4.846610 4.357832 2.548291 4.907388 3.675120 5.533400 6.357475 1.356962 7.100264 8.086545 0.000000 2.864499 3.941103 2.447955 5.735982 3.231268 4.574516 5.756881 6.137020 4.787770 5.118002 2.516589 5.921431 1.402046 2.438019 7.157854 0.000000 4.862818 4.730514 1.391007 7.136171 4.798910 6.296672 7.124146 6.954289 5.769114 5.515943 3.918705 7.718283 2.479699 1.454600 8.964429 2.775375 0.000000 4.357382 3.693301 3.775789 5.874431 4.007621 5.233754 6.235629 5.261735 5.057905 3.818135 3.104206 7.216098 2.545875 1.434960 8.522693 3.786789 2.476490 0.000000 4.242962 4.975338 1.346762 7.009444 4.527882 5.945987 6.858410 7.335276 5.715350 6.172164 3.840597 6.990485 2.454437 2.799149 8.154601 1.427052 2.335172 4.229640 0.000000 6.144112 5.669014 2.408408 8.157373 5.976574 7.453957 8.131941 7.761689 6.698209 6.237934 5.115757 8.857931 3.794628 2.496892 10.082387 4.207297 1.432102 2.838493 3.629862 0.000000 5.725930 4.825785 4.228611 7.068418 5.341723 6.562847 7.352516 6.288540 6.083595 4.802792 4.500114 8.404021 3.811033 2.465179 9.672053 4.900251 2.839239 1.396365 5.027388 2.446785 0.000000 6.503670 5.713480 3.695684 8.133205 6.203686 7.570768 8.235998 7.482309 6.838393 5.946150 5.350553 9.164046 4.307679 2.865829 10.403257 5.075088 2.456511 2.456205 4.790292 1.395241 1.430900 0.000000 4.964050 3.703554 8.663063 1.104837 3.489103 2.192155 2.195627 2.196100 3.502249 3.493787 4.710728 2.814253 6.011626 6.907567 3.581806 6.653902 8.191659 6.890555 7.967003 9.232455 8.088695 9.192520 0.000000 2.658236 2.093726 4.914872 3.100861 1.107388 2.191547 3.015198 3.900572 2.487287 3.391654 2.136218 3.171425 2.666071 3.855370 4.480747 2.833438 4.813089 4.584552 4.061848 6.092950 5.888476 6.545282 3.983036 0.000000 2.901755 3.366860 7.025547 2.216519 2.208227 1.102834 2.955388 3.488020 3.584959 3.915570 3.159346 2.913735 4.409272 5.644772 4.059661 4.722371 6.824400 6.061739 6.097935 8.082266 7.427001 8.343900 2.491239 2.346430 0.000000 2.659711 3.149553 7.030898 2.187047 2.215763 1.106431 3.529116 2.667735 3.918417 3.083537 2.653770 4.147302 4.163960 5.141800 5.343541 4.941334 6.512673 5.181469 6.343874 7.614292 6.497245 7.612568 2.580750 3.033860 1.767491 0.000000 6.110859 3.299372 8.359235 2.175575 3.898784 3.517966 1.108566 2.719018 2.216607 3.391674 5.387701 2.135202 6.226132 6.880335 2.641105 6.775987 7.928918 6.907528 7.823185 8.829049 7.915501 8.827829 2.496831 4.094427 3.932096 4.336442 0.000000 5.902339 3.231494 8.497774 2.194393 3.975136 3.485798 2.715092 1.106826 3.186423 2.223873 5.031288 4.140993 6.073159 6.453162 4.920513 7.051276 7.714131 6.005684 8.180989 8.423960 6.896016 8.072596 2.566079 4.740735 4.362353 3.719423 2.441668 0.000000 4.839213 3.339257 8.185245 2.189987 3.536460 2.794979 3.493305 1.106399 3.918359 2.220652 4.190416 4.736525 5.479437 5.952840 5.730909 6.559974 7.355547 5.453349 7.815409 8.136674 6.469021 7.762578 2.496810 4.522094 3.747612 2.493798 3.700862 1.783665 0.000000 5.752917 2.115678 6.587476 3.228745 3.375455 3.959607 2.229846 3.166200 1.104989 2.619034 4.610390 3.326808 4.939068 5.239327 4.182503 5.547815 6.082382 5.277525 6.324263 6.816690 6.102970 6.830430 4.132252 3.528345 4.626825 4.777296 2.339045 3.147117 4.249288 0.000000 4.868814 2.118989 5.709085 3.334370 2.678404 3.493596 2.233603 3.922789 1.104858 3.383895 3.972195 2.579996 4.157515 4.822149 3.609198 4.366934 5.546062 5.329617 5.158481 6.555295 6.354893 6.911268 4.242721 2.274824 3.823338 4.499986 2.936509 4.276384 4.922915 1.781101 0.000000 4.047675 2.127538 6.135564 3.213786 2.707372 3.139779 3.961208 2.217880 3.387241 1.103896 2.842154 5.247469 3.687424 3.780713 6.476439 4.967253 5.149774 3.136304 6.023854 5.811104 4.137342 5.404114 4.113967 3.742095 4.225468 3.027298 4.442287 2.997754 2.361588 3.641590 4.220231 0.000000 5.386953 2.110886 6.648853 3.331169 3.413364 3.898741 3.460575 2.225432 2.694346 1.104675 4.082068 4.906303 4.629822 4.582464 5.953382 5.742686 5.712613 3.998986 6.626783 6.227137 4.713053 5.806411 4.251868 4.189660 4.931617 4.178544 3.591662 2.376557 2.916854 2.409310 3.647504 1.773507 0.000000 2.116917 2.771013 4.955277 3.946607 2.191138 2.918140 4.777357 3.723965 4.198886 2.884960 1.108973 5.604404 2.183236 2.751637 6.951844 3.422274 4.182761 2.700469 4.620869 5.165420 4.045849 5.116530 4.795830 3.065426 3.686780 2.617403 5.622587 4.761833 3.700469 4.865672 4.613748 2.195734 3.757532 0.000000 4.636273 3.631356 7.206942 2.934962 3.120623 2.877512 2.229263 4.341621 2.885862 4.616073 4.504475 1.102312 5.214326 6.359666 2.118417 5.169924 7.243825 6.975264 6.254283 8.482356 8.229799 8.917836 3.269259 2.550319 2.422600 3.937888 3.108425 4.815561 5.087525 3.834230 2.620220 5.349802 5.294412 5.263730 0.000000 0.990938 4.513531 4.893430 5.264206 3.267982 3.769502 6.032378 5.628678 5.654206 5.085359 2.027453 6.308995 2.588522 3.691266 7.597728 2.908400 4.694655 4.335085 4.126758 5.929047 5.621533 6.316880 5.901157 3.509660 3.866052 3.484775 7.063093 6.724306 5.564308 6.563983 5.693764 4.586328 6.037154 2.440189 5.582747 0.000000 7.045559 5.717481 9.392569 4.542121 5.505867 5.029642 3.545330 5.902045 4.557711 6.493545 6.948115 2.147063 7.628683 8.703777 1.095892 7.502755 9.503447 9.270122 8.448198 10.681889 10.451824 11.113006 4.418371 4.980167 4.523046 6.008834 3.734330 5.982417 6.677474 5.125858 4.297515 7.391389 6.962725 7.642970 2.462213 7.991344 0.000000 7.428303 5.294784 9.727610 3.937646 5.497914 4.959267 2.818514 4.981786 4.003109 5.729354 7.041059 2.145343 7.813035 8.687310 1.097772 7.992618 9.592230 8.985199 8.975962 10.622645 10.062034 10.838578 3.775667 5.275020 4.822583 5.881772 2.450009 4.749624 5.819568 4.255429 4.117071 6.739518 5.998843 7.520301 3.109000 8.412895 1.867471 0.000000 2.567016 4.182723 3.418200 5.536509 3.173793 4.273939 5.567061 6.195803 4.850110 5.416877 2.700700 5.487238 2.165873 3.439054 6.671257 1.094582 3.868832 4.699173 2.188039 5.300307 5.899001 6.155111 6.341373 2.560988 4.171459 4.699884 6.642757 7.134219 6.608328 5.750227 4.362448 5.361580 6.161750 3.746654 4.602112 2.741144 6.896640 7.592875 0.000000 4.036290 3.296223 4.684712 5.154338 3.594982 4.582742 5.724737 4.411326 4.743812 3.081866 2.777633 6.809326 2.805498 2.195477 8.119644 4.188954 3.474865 1.093996 4.919578 3.932185 2.151754 3.441293 6.111804 4.391812 5.500819 4.395023 6.356442 5.186003 4.473556 4.996800 5.213356 2.216470 3.383175 2.056674 6.647716 4.127770 8.922545 8.531564 4.931893 0.000000 4.891385 5.806675 2.077952 7.696950 5.273193 6.611568 7.444634 8.174749 6.373818 7.092275 4.708111 7.373613 3.445047 3.895973 8.444550 2.192025 3.317864 5.325716 1.096863 4.485121 6.086099 5.739226 8.604664 4.634069 6.607119 7.073327 8.425481 9.010439 8.688756 7.015613 5.678019 7.016044 7.562982 5.574968 6.554653 4.765645 8.604879 9.324467 2.519669 6.007164 0.000000 6.998227 6.586570 2.578550 9.106046 6.879769 8.391413 8.979111 8.772052 7.506980 7.245282 6.051608 9.618097 4.641617 3.470192 10.800438 4.795654 2.162976 3.932246 3.920572 1.094297 3.455593 2.184462 10.187478 6.877215 8.958049 8.603004 9.676267 9.412569 9.189365 7.599858 7.251534 6.873027 7.198828 6.189461 9.206680 6.743158 11.343800 11.360511 5.859244 5.026080 4.569130 0.000000 6.381647 5.294352 5.323912 7.350897 5.921533 6.987870 7.730935 6.369731 6.545797 4.962366 5.150995 8.907235 4.703106 3.455935 10.153695 5.887883 3.934870 2.161590 6.103884 3.433765 1.095668 2.189543 8.321516 6.596889 7.932580 6.825020 8.185947 6.882946 6.446611 6.459951 6.963511 4.228703 4.751375 4.508500 8.835066 6.300411 11.000556 10.453309 6.843279 2.472596 7.170654 4.359979 0.000000 7.577874 6.668275 4.572743 9.081471 7.248601 8.593771 9.163015 8.334383 7.744726 6.798737 6.422153 10.138423 5.403144 3.961202 11.352378 6.141275 3.451734 3.442128 5.757549 2.165437 2.191751 1.095472 10.137100 7.606278 9.397917 8.615448 9.687518 8.850254 8.597128 7.632968 7.839052 6.254910 6.541551 6.128595 9.938448 7.366608 12.084980 11.737967 7.227365 4.334721 6.647400 2.531343 2.514966 0.000000 0.5297473 0.1715095 0.1570505 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= 252 252 252 253 253 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 13889 LenP2D= 44360. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.40D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 251 252 253 253 253 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -920.291417484642 -920.417793363961 -0.126375879319 -920.618917629242 -0.201124265281 -920.627407566125 -0.008489936884 -920.634623272920 -0.007215706795 -920.636046776788 -0.001423503867 -920.636149793425 -0.000103016637 -920.636167121448 -0.000017328023 -920.635840010803 0.000327110645 -920.635840661929 -0.000000651126 -920.635840557048 0.000000104881 -920.635840808849 -0.000000251801 -920.635840821168 -0.000000012320 -920.635840822208 -0.000000001039 -920.635840822551 -0.000000000344 -920.635840822579 -0.000000000027 -920.635840823 16 9.175207211017e+02 -5.777841034270e+03 2.121699088062e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.06539976e-01 9.96379338e-01 4.27154513e-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 8 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 1 0.021824818 -0.024271318 0.024421110 -0.007491217 -0.006007549 -0.003694827 -0.003627156 -0.036071669 -0.011024974 -0.013132095 0.002107817 -0.001836530 0.003404328 -0.005366684 0.007223177 0.011902467 0.002063392 0.007704789 0.015075487 -0.000836120 0.003235671 0.009248058 0.009405984 0.005392725 -0.010463679 -0.001819382 -0.007034809 -0.005442233 0.006192186 -0.007347893 -0.001562088 0.010072666 -0.017061941 -0.008193048 0.005557542 0.000311705 0.033654180 0.001529137 0.011964259 0.011343987 0.010676792 0.008137363 0.012998042 -0.004222827 -0.003052654 0.009457056 0.000879044 0.008766112 -0.000712565 0.004816787 0.000995765 -0.010429110 0.026270789 0.001431395 -0.030809148 -0.012384793 -0.018745026 -0.031863128 0.019143110 -0.013115966 0.017436589 0.009060875 0.012225560 -0.018971218 -0.014481382 -0.014334825 0.005237920 -0.000236039 0.001052125 -0.004889688 -0.005206491 -0.005731727 0.002531967 -0.003562686 0.003835980 -0.002407300 0.001969600 0.004711168 0.005724862 0.003588399 -0.001606791 0.004900589 0.004909467 -0.002085918 0.000507602 0.003330151 0.006581154 -0.002662948 0.003228567 -0.003996074 -0.001048217 -0.005118109 0.003914745 -0.008647091 -0.002635564 0.002574589 -0.000439085 -0.003444782 -0.006856660 -0.003861561 0.015645151 -0.008738285 -0.005887665 -0.006124409 0.006242663 -0.012173424 -0.001694684 0.008784491 0.007071309 -0.004745910 -0.000269641 0.004116743 0.005657437 -0.005141171 0.005996273 -0.001040402 0.002831909 0.008763834 -0.002223095 0.004243268 -0.000266826 -0.007877346 -0.002301943 -0.001240298 -0.005639325 -0.001945024 0.000473484 0.006334993 0.001809189 -0.005448806 0.002570679 -0.002468233 0.036071669 0.010191565 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -920.662443945408 -920.662527683214 -0.000083737806 -920.662527032711 0.000000650503 -920.662644173359 -0.000117140648 -920.662644488345 -0.000000314986 -920.662644478469 0.000000009876 -920.662644946614 -0.000000468145 -920.662644974775 -0.000000028161 -920.662644975602 -0.000000000827 -920.662644975765 -0.000000000163 -920.662644975757 0.000000000008 -920.662644976 11 9.159440252965e+02 -5.718865483705e+03 2.093278085345e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353264. IVT= 230894 IEndB= 230894 NGot= 939524096 MDV= 327475513 LenX= 327475513 LenY= 327405376 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.769421 -13.995237 -13.991853 -9.963945 -9.941166 -9.935080 -9.931260 -9.931151 -9.927045 -9.920332 -9.917601 -9.913776 -9.913264 -9.912576 -9.911697 -9.906228 -9.904366 -9.903871 -9.902121 -9.893867 -9.890165 -9.888624 -0.937775 -0.863349 -0.855176 -0.774207 -0.746927 -0.732073 -0.702029 -0.695250 -0.683107 -0.673079 -0.659028 -0.626596 -0.578539 -0.572045 -0.566126 -0.558601 -0.549444 -0.524420 -0.498051 -0.480558 -0.475948 -0.463784 -0.459310 -0.447530 -0.442046 -0.425590 -0.421227 -0.407814 -0.391296 -0.389176 -0.385066 -0.375813 -0.373108 -0.366180 -0.364589 -0.357638 -0.352000 -0.341752 -0.337299 -0.328490 -0.326167 -0.318248 -0.315661 -0.311568 -0.305291 -0.301738 -0.290644 -0.282603 -0.273244 -0.267171 -0.262575 -0.232832 -0.230132 -0.223993 -0.207675 -0.201742 -0.166522 -0.086290 -0.049772 -0.023936 -0.023083 0.031727 0.041075 0.058549 0.067624 0.083300 0.092369 0.100395 0.106782 0.114051 0.114974 0.116950 0.119109 0.124980 0.130885 0.132242 0.134920 0.144658 0.146682 0.149774 0.155627 0.158362 0.159691 0.165863 0.171867 0.173790 0.179144 0.185208 0.191807 0.195281 0.199457 0.207491 0.216279 0.218840 0.225402 0.226604 0.236046 0.245520 0.250105 0.256865 0.259875 0.262855 0.266717 0.269353 0.276467 0.282233 0.290153 0.295779 0.302103 0.305749 0.309468 0.319872 0.323829 0.325689 0.328844 0.337444 0.346434 0.352096 0.354269 0.357511 0.363284 0.364873 0.368811 0.375674 0.378895 0.385032 0.388681 0.391343 0.398387 0.405269 0.412357 0.416831 0.417926 0.424007 0.429596 0.433295 0.438568 0.443058 0.452910 0.463244 0.472734 0.477883 0.492513 0.496487 0.506321 0.511736 0.526516 0.540986 0.544263 0.550004 0.560878 0.570159 0.573600 0.592464 0.593896 0.607893 0.617123 0.623812 0.632775 0.641021 0.647358 0.652509 0.673761 0.681635 0.690706 0.711854 0.726631 0.756887 0.775165 0.784009 0.809131 0.823315 0.833142 0.847600 0.863267 0.886451 0.893773 0.897932 0.917281 0.929891 0.937809 0.961654 0.964420 0.977912 0.981658 0.988083 1.005417 1.007040 1.029663 1.041400 1.060006 1.080819 1.091268 1.105854 1.114456 1.132635 1.138555 1.147720 1.165126 1.179892 1.183096 1.197685 1.204831 1.214347 1.254240 1.255283 1.259406 1.280418 1.298024 1.345725 1.356849 1.386299 1.405194 1.430691 1.476245 1.498275 1.505607 1.530306 1.732902 1.795927 22.313308 22.414348 22.480171 22.502914 22.549059 22.570106 22.604261 22.616218 22.622078 22.634018 22.664962 22.677801 22.684883 22.690812 22.695290 22.702181 22.715634 22.754933 22.784802 31.549858 31.592405 41.525667 29.118049 22.045883 22.048053 15.957966 15.953666 15.954975 15.953638 15.957669 15.952841 15.957915 15.957518 15.954802 15.954420 15.955778 15.953169 15.954090 15.958666 15.957604 15.956003 15.957344 15.956559 15.956717 2.494436 1.811557 1.613737 1.581026 1.625305 1.521782 1.492746 1.501381 1.674078 1.647335 1.512181 1.611016 1.544180 1.555911 1.455803 1.440014 1.439141 1.479323 1.296881 1.180834 1.536532 1.410133 1.229012 1.134857 1.058746 1.233020 1.206411 1.382336 1.231658 1.296345 1.406841 1.298167 1.259146 1.186545 1.263460 1.169156 1.326028 1.272573 1.193841 1.304416 1.334244 1.243324 1.346681 1.560885 1.093557 1.360534 1.716188 1.422752 1.316691 1.432025 1.385694 1.710658 1.506900 1.241426 1.383992 1.880577 1.784673 1.555754 1.464131 1.522922 1.365618 1.743473 1.503942 1.234498 1.220580 1.181463 1.390883 1.195802 1.375604 1.567080 1.213514 1.282085 1.291296 1.230051 1.321154 1.197586 1.487086 1.535365 1.244154 1.271460 1.423941 1.478699 1.458859 1.380792 1.384195 1.447225 1.410446 1.349361 1.287435 1.469551 1.528253 1.439833 1.197046 1.303079 1.221194 1.674549 1.654243 1.471388 1.422089 1.551925 1.331313 1.457484 1.486989 1.421871 1.298029 1.236828 1.408741 1.728088 1.536910 1.367558 1.704710 1.552699 1.671013 1.853920 1.884860 1.700470 1.671625 1.652009 1.845940 2.152566 1.721444 1.779490 1.735891 1.575035 1.609395 1.874029 1.854311 1.840982 2.236636 2.085357 2.008831 2.033981 2.130877 2.144788 2.125697 2.036720 1.795198 2.169602 2.453973 2.138568 1.852575 1.781764 2.068059 2.051877 1.873062 2.167002 2.007194 2.013333 2.320507 2.311513 1.992886 2.359388 2.296666 2.028889 2.009186 2.131315 2.008690 3.200806 1.961345 2.217393 2.369918 2.269876 2.250686 2.145162 2.283067 2.277859 2.359999 2.311736 2.240662 2.439795 2.549161 2.453132 2.471667 2.372693 2.895390 2.773632 2.853239 2.781889 2.751745 2.784756 2.837375 2.869087 2.879596 2.854066 2.821921 2.822368 2.909477 2.888800 2.872846 2.922920 3.069199 2.918845 2.937269 2.703106 2.747303 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13236 0.85943 0.94425 0.93065 1.12314 1.24767 1.06228 0.36029 0.46579 0.32277 1.15951 0.83062 0.84036 0.78050 1.13287 0.89326 0.95162 0.32175 0.00708 0.11008 1.15980 0.83025 0.89128 0.76246 1.03561 0.96511 0.90991 0.20872 -0.00786 0.26699 1.17436 0.81407 0.72134 0.57636 0.89828 0.84879 0.85426 0.16910 0.02138 0.04712 1.17439 0.81395 0.73227 0.56729 0.85992 0.88965 0.83096 0.03030 0.13134 0.02627 1.17428 0.81416 0.72093 0.64525 0.86007 0.91263 0.88942 0.14692 0.20921 0.16002 1.17433 0.81404 0.72366 0.60653 0.87470 0.87746 0.86883 0.09960 0.02312 0.07513 1.17431 0.81417 0.72172 0.63819 0.86184 0.87885 0.91156 0.10620 0.13959 0.24646 1.17437 0.81408 0.73293 0.64015 0.80912 0.94287 0.86405 0.11320 0.28154 0.16138 1.17434 0.81414 0.73114 0.62446 0.89049 0.79899 0.93317 0.15219 0.09428 0.24500 1.17442 0.81383 0.73329 0.69653 0.90040 0.87961 0.77112 0.13541 0.15885 0.08647 1.17449 0.81407 0.76345 0.43351 0.89611 0.88945 0.78670 0.04948 0.06553 0.18276 1.17441 0.81379 0.75698 0.40241 0.85908 0.92631 0.78979 -0.10902 -0.12979 0.09820 1.17433 0.81373 0.74960 0.50681 0.87517 0.92067 0.81312 -0.05606 -0.12044 0.09658 1.17445 0.81424 0.75208 0.60973 0.89293 0.91871 0.79901 0.15587 0.25355 0.26207 1.17434 0.81399 0.74842 0.55705 0.88902 0.93026 0.80892 0.18221 0.02306 0.21218 1.17439 0.81381 0.76287 0.41407 0.89172 0.86624 0.81781 0.06419 0.08158 0.17690 1.17436 0.81395 0.75248 0.55389 0.89405 0.91331 0.81007 0.12986 0.07947 0.23335 1.17442 0.81412 0.76792 0.50559 0.84543 0.95254 0.78515 0.16687 0.16795 0.20494 1.17441 0.81400 0.75623 0.54830 0.87989 0.93069 0.79624 0.17652 0.02378 0.21167 1.17441 0.81410 0.75383 0.54119 0.87010 0.94009 0.79514 0.04907 0.16669 0.17011 1.17442 0.81414 0.75530 0.54172 0.88175 0.92502 0.79694 0.13324 0.00667 0.19827 0.51792 0.25190 0.51994 0.20854 0.51593 0.24163 0.51450 0.24898 0.51696 0.28223 0.51568 0.26732 0.51480 0.26867 0.51761 0.24379 0.51625 0.23926 0.52142 0.26438 0.51697 0.25797 0.51950 0.26735 0.51705 0.25343 0.48700 0.16381 0.51330 0.27069 0.51307 0.26975 0.51161 0.22578 0.51833 0.27820 0.51682 0.24672 0.51181 0.22667 0.51611 0.25633 0.51550 0.25301 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 O 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 H -0.448650 -0.027653 -0.022260 -0.125062 -0.056348 -0.532891 -0.137403 -0.492893 -0.533694 -0.458195 -0.349942 -0.055537 0.417826 0.226483 -0.632643 -0.339444 -0.063570 -0.354793 -0.384936 -0.311720 -0.274733 -0.227468 0.230179 0.271528 0.242441 0.236517 0.200809 0.217008 0.216533 0.238595 0.244495 0.214198 0.225056 0.213150 0.229527 0.349192 0.216010 0.217182 0.262613 0.203470 0.236453 0.261519 0.227564 0.231490 0.00000 5.51863509e-01 1.00287606e+00 4.72167545e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4027 2.5491 1.2001 3.1473 -134.0223 -122.4673 -131.9687 -5.8561 -4.9355 -3.0964 -4.5362 7.0188 -2.4826 -5.8561 -4.9355 -3.0964 -35.0909 -4.9018 12.4079 -7.1355 48.5277 -25.6029 -25.0462 7.2206 5.7575 12.5607 -7210.9638 -1703.4255 -1025.1567 -308.4457 -24.4663 -191.9078 9.3428 -124.5378 11.9132 -1492.1144 -1373.4960 -488.6274 -66.3038 -41.7908 -9.0923 0 -920.662645 6.633E-9 2.907E-5 -3.3725718,5.2182912,-1.8457193,-4.3538466,-3.6693942,-2.3020997 C01 [X(C19H22N2O1)] 0.5518635 1.0028761 0.4721675 @ -0.000060506 -0.000014929 -0.000060023 0.000077619 -0.000008654 0.000069172 -0.000003303 0.000059814 0.000012698 0.000017693 -0.000027189 -0.000029042 -0.000068454 0.000021640 -0.000059947 0.000049125 0.000037291 0.000031327 0.000059267 0.000025569 0.000073309 -0.000043500 -0.000000693 -0.000019402 -0.000118995 -0.000018365 -0.000074343 0.000021702 -0.000026199 -0.000008449 0.000059238 -0.000038419 0.000086071 -0.000003405 -0.000022906 -0.000033227 -0.000013578 -0.000013051 -0.000002798 0.000012825 0.000053077 0.000016778 -0.000005598 -0.000014029 -0.000023587 -0.000017326 -0.000008422 -0.000016975 -0.000043280 -0.000064258 -0.000028201 0.000012811 -0.000040137 0.000006938 0.000015604 0.000005402 0.000015305 0.000023677 -0.000008899 0.000020944 -0.000023992 0.000000421 -0.000006925 0.000017214 0.000033253 0.000019631 -0.000011898 -0.000001696 -0.000006414 -0.000006938 0.000020267 0.000003417 0.000001719 -0.000018202 0.000002001 -0.000016044 -0.000031494 -0.000032509 0.000000584 -0.000014442 -0.000012013 0.000001548 0.000008990 0.000010451 0.000007115 0.000001587 0.000003029 0.000022287 0.000003916 0.000002288 0.000023925 0.000009512 0.000004230 0.000013654 0.000013466 0.000006870 -0.000008510 0.000005681 0.000002077 -0.000012590 0.000002868 -0.000011977 0.000022298 0.000008520 0.000010199 0.000021166 0.000017787 0.000020012 -0.000010874 -0.000001194 -0.000016828 -0.000004026 0.000001553 -0.000004840 -0.000001633 0.000005170 -0.000001073 0.000000149 0.000005564 0.000006405 -0.000003801 0.000008541 -0.000005945 -0.000007505 0.000015474 0.000005841 0.000006214 0.000004227 0.000012933 -0.000001682 0.000003589 0.000012589 272.2160999999998 AuxInfo=1/0/N:15,12,21,22,18,20,16,8,19,10,6,9,7,4,14,13,17,5,11,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,15.3,16.3,17.3,20.2/rA:44ONN2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4s5;s4;s4;s2s7;s2s8;s1s5;s7;s11;s13;s12;s13;s3s14;s14;s3s16;s17;s18;s20s21;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s1;s15;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000101744 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.2160999999998 0 1 AuxInfo=1/0/N:15,12,21,22,18,20,16,8,19,10,6,9,7,4,14,13,17,5,11,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,15.3,16.3,17.3,20.2/rA:44ONN2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4s5;s4;s4;s2s7;s2s8;s1s5;s7;s11;s13;s12;s13;s3s14;s14;s3s16;s17;s18;s20s21;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s1;s15;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11032.inp" -scrdir="/scratch/" chk=000101744-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 000101744 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 16 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 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 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 (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| 0.000866 0.000131 0.071383 0.026067 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.899225e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1788.9807426323 264 616 264 79 79 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 44 44 44 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 0 272.2160999999998 AuxInfo=1/0/N:15,12,21,22,18,20,16,8,19,10,6,9,7,4,14,13,17,5,11,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,15.3,16.3,17.3,20.2/rA:44ONN2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4s5;s4;s4;s2s7;s2s8;s1s5;s7;s11;s13;s12;s13;s3s14;s14;s3s16;s17;s18;s20s21;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s1;s15;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.752848 0.000000 5.082910 5.334292 0.000000 4.322455 2.598798 7.638124 0.000000 2.392278 1.500064 5.193518 2.524035 0.000000 2.810879 2.517576 6.697715 1.554920 1.565618 0.000000 5.071434 2.554802 7.483163 1.568684 2.888083 2.581881 0.000000 4.815848 2.539592 7.713880 1.551471 3.025532 2.512211 2.523159 0.000000 4.795785 1.494043 6.169310 2.530103 2.415818 3.002287 1.589744 2.877482 0.000000 4.385972 1.499315 6.372006 2.517413 2.480225 2.850747 2.988837 1.570877 2.428784 0.000000 1.481211 2.524425 4.413362 3.825873 1.550120 2.609018 4.417228 3.994670 3.791872 3.185684 0.000000 5.333473 3.613127 7.818501 2.571155 3.489656 3.102457 1.511621 3.897057 2.575621 4.364830 5.003590 0.000000 2.472895 3.084678 2.887578 5.036892 2.559084 3.957609 5.272839 5.140820 4.261023 4.003981 1.528044 5.778558 0.000000 3.741014 3.591060 2.502731 5.872037 3.595711 5.017509 6.062219 5.629185 4.835088 4.240261 2.621256 6.780086 1.443503 0.000000 6.623827 4.880489 9.000175 3.642445 4.846610 4.357832 2.548292 4.907389 3.675120 5.533400 6.357475 1.356962 7.100264 8.086545 0.000000 2.864499 3.941103 2.447955 5.735981 3.231268 4.574516 5.756881 6.137019 4.787770 5.118002 2.516589 5.921430 1.402046 2.438019 7.157853 0.000000 4.862817 4.730514 1.391007 7.136171 4.798910 6.296672 7.124146 6.954288 5.769114 5.515943 3.918705 7.718282 2.479699 1.454600 8.964428 2.775374 0.000000 4.357381 3.693301 3.775790 5.874431 4.007621 5.233754 6.235629 5.261735 5.057905 3.818135 3.104206 7.216098 2.545876 1.434961 8.522692 3.786790 2.476490 0.000000 4.242962 4.975339 1.346762 7.009444 4.527883 5.945987 6.858410 7.335276 5.715349 6.172165 3.840598 6.990484 2.454438 2.799149 8.154601 1.427053 2.335172 4.229641 0.000000 6.144111 5.669014 2.408408 8.157373 5.976573 7.453957 8.131941 7.761688 6.698209 6.237934 5.115756 8.857930 3.794628 2.496892 10.082386 4.207297 1.432102 2.838493 3.629862 0.000000 5.725929 4.825785 4.228612 7.068418 5.341723 6.562847 7.352515 6.288539 6.083595 4.802792 4.500113 8.404021 3.811033 2.465179 9.672052 4.900251 2.839239 1.396364 5.027388 2.446785 0.000000 6.503669 5.713480 3.695684 8.133205 6.203685 7.570768 8.235998 7.482309 6.838392 5.946150 5.350553 9.164045 4.307678 2.865828 10.403256 5.075088 2.456510 2.456205 4.790292 1.395240 1.430901 0.000000 4.964050 3.703554 8.663063 1.104837 3.489103 2.192155 2.195626 2.196100 3.502248 3.493787 4.710728 2.814253 6.011626 6.907567 3.581806 6.653902 8.191658 6.890555 7.967003 9.232454 8.088695 9.192520 0.000000 2.658236 2.093726 4.914873 3.100861 1.107389 2.191547 3.015198 3.900572 2.487287 3.391655 2.136218 3.171424 2.666071 3.855371 4.480747 2.833437 4.813090 4.584552 4.061849 6.092950 5.888476 6.545282 3.983036 0.000000 2.901755 3.366860 7.025547 2.216519 2.208227 1.102833 2.955387 3.488020 3.584958 3.915569 3.159346 2.913734 4.409272 5.644772 4.059661 4.722371 6.824400 6.061739 6.097935 8.082265 7.427000 8.343900 2.491239 2.346429 0.000000 2.659711 3.149553 7.030898 2.187047 2.215762 1.106431 3.529116 2.667735 3.918416 3.083536 2.653770 4.147302 4.163960 5.141800 5.343541 4.941334 6.512673 5.181469 6.343875 7.614292 6.497244 7.612568 2.580750 3.033860 1.767491 0.000000 6.110859 3.299372 8.359235 2.175575 3.898784 3.517966 1.108566 2.719018 2.216607 3.391674 5.387701 2.135203 6.226132 6.880335 2.641106 6.775987 7.928918 6.907528 7.823185 8.829048 7.915501 8.827829 2.496831 4.094427 3.932096 4.336441 0.000000 5.902339 3.231495 8.497775 2.194393 3.975136 3.485798 2.715092 1.106827 3.186424 2.223873 5.031288 4.140993 6.073160 6.453163 4.920513 7.051276 7.714132 6.005684 8.180990 8.423960 6.896016 8.072596 2.566079 4.740736 4.362353 3.719423 2.441668 0.000000 4.839213 3.339258 8.185245 2.189987 3.536460 2.794980 3.493305 1.106399 3.918359 2.220651 4.190415 4.736525 5.479437 5.952840 5.730910 6.559974 7.355547 5.453349 7.815409 8.136673 6.469020 7.762577 2.496810 4.522094 3.747612 2.493798 3.700863 1.783666 0.000000 5.752917 2.115678 6.587477 3.228745 3.375455 3.959608 2.229847 3.166201 1.104990 2.619035 4.610390 3.326808 4.939069 5.239328 4.182503 5.547815 6.082382 5.277526 6.324264 6.816690 6.102970 6.830430 4.132252 3.528346 4.626826 4.777296 2.339044 3.147118 4.249288 0.000000 4.868814 2.118989 5.709086 3.334370 2.678405 3.493596 2.233604 3.922789 1.104858 3.383896 3.972196 2.579996 4.157515 4.822150 3.609197 4.366934 5.546062 5.329618 5.158481 6.555294 6.354893 6.911268 4.242720 2.274824 3.823338 4.499986 2.936508 4.276385 4.922916 1.781101 0.000000 4.047675 2.127538 6.135564 3.213786 2.707372 3.139779 3.961208 2.217879 3.387242 1.103896 2.842154 5.247469 3.687425 3.780713 6.476438 4.967253 5.149774 3.136304 6.023855 5.811104 4.137342 5.404115 4.113967 3.742095 4.225468 3.027297 4.442287 2.997754 2.361588 3.641591 4.220231 0.000000 5.386953 2.110885 6.648853 3.331169 3.413364 3.898741 3.460575 2.225432 2.694346 1.104675 4.082067 4.906303 4.629822 4.582464 5.953382 5.742685 5.712613 3.998986 6.626783 6.227136 4.713053 5.806411 4.251868 4.189660 4.931617 4.178544 3.591661 2.376557 2.916854 2.409310 3.647504 1.773507 0.000000 2.116916 2.771013 4.955277 3.946607 2.191137 2.918139 4.777357 3.723965 4.198885 2.884960 1.108972 5.604403 2.183236 2.751638 6.951843 3.422274 4.182761 2.700470 4.620870 5.165420 4.045849 5.116530 4.795830 3.065425 3.686779 2.617403 5.622586 4.761833 3.700469 4.865672 4.613748 2.195734 3.757531 0.000000 4.636273 3.631356 7.206942 2.934962 3.120623 2.877512 2.229264 4.341621 2.885862 4.616073 4.504475 1.102312 5.214326 6.359666 2.118417 5.169923 7.243825 6.975264 6.254283 8.482356 8.229799 8.917835 3.269258 2.550319 2.422599 3.937887 3.108426 4.815561 5.087526 3.834231 2.620220 5.349802 5.294411 5.263730 0.000000 0.990938 4.513531 4.893430 5.264205 3.267982 3.769502 6.032378 5.628677 5.654206 5.085358 2.027453 6.308995 2.588521 3.691266 7.597727 2.908400 4.694655 4.335085 4.126758 5.929047 5.621532 6.316879 5.901157 3.509660 3.866052 3.484775 7.063093 6.724306 5.564307 6.563983 5.693764 4.586328 6.037153 2.440189 5.582747 0.000000 7.045559 5.717480 9.392569 4.542121 5.505867 5.029642 3.545330 5.902045 4.557711 6.493545 6.948115 2.147063 7.628683 8.703777 1.095891 7.502755 9.503447 9.270122 8.448198 10.681889 10.451823 11.113006 4.418371 4.980167 4.523046 6.008834 3.734330 5.982417 6.677474 5.125858 4.297514 7.391389 6.962724 7.642969 2.462213 7.991343 0.000000 7.428303 5.294784 9.727611 3.937646 5.497914 4.959267 2.818514 4.981786 4.003110 5.729355 7.041059 2.145344 7.813035 8.687310 1.097773 7.992618 9.592230 8.985199 8.975962 10.622645 10.062034 10.838578 3.775667 5.275020 4.822583 5.881772 2.450009 4.749624 5.819568 4.255429 4.117071 6.739518 5.998842 7.520300 3.109000 8.412895 1.867470 0.000000 2.567016 4.182723 3.418200 5.536509 3.173793 4.273939 5.567060 6.195803 4.850109 5.416878 2.700700 5.487237 2.165873 3.439054 6.671256 1.094582 3.868832 4.699174 2.188040 5.300307 5.899001 6.155111 6.341372 2.560987 4.171459 4.699884 6.642757 7.134219 6.608328 5.750227 4.362448 5.361581 6.161750 3.746654 4.602112 2.741145 6.896639 7.592875 0.000000 4.036290 3.296223 4.684712 5.154338 3.594982 4.582742 5.724737 4.411325 4.743812 3.081866 2.777633 6.809326 2.805498 2.195477 8.119644 4.188954 3.474864 1.093995 4.919578 3.932184 2.151754 3.441292 6.111804 4.391812 5.500819 4.395023 6.356442 5.186004 4.473556 4.996800 5.213356 2.216471 3.383175 2.056675 6.647716 4.127770 8.922545 8.531564 4.931894 0.000000 4.891385 5.806675 2.077952 7.696950 5.273193 6.611568 7.444634 8.174748 6.373817 7.092275 4.708112 7.373612 3.445046 3.895973 8.444550 2.192025 3.317864 5.325716 1.096862 4.485121 6.086099 5.739225 8.604664 4.634069 6.607118 7.073327 8.425481 9.010440 8.688756 7.015613 5.678019 7.016045 7.562981 5.574968 6.554653 4.765645 8.604879 9.324466 2.519669 6.007163 0.000000 6.998227 6.586570 2.578550 9.106046 6.879769 8.391413 8.979112 8.772052 7.506980 7.245282 6.051608 9.618097 4.641618 3.470193 10.800438 4.795655 2.162976 3.932247 3.920572 1.094298 3.455594 2.184462 10.187479 6.877215 8.958049 8.603004 9.676267 9.412570 9.189365 7.599858 7.251535 6.873027 7.198828 6.189462 9.206680 6.743158 11.343800 11.360512 5.859245 5.026080 4.569131 0.000000 6.381646 5.294352 5.323911 7.350897 5.921532 6.987870 7.730934 6.369731 6.545797 4.962366 5.150994 8.907234 4.703106 3.455935 10.153694 5.887883 3.934869 2.161589 6.103884 3.433765 1.095667 2.189543 8.321516 6.596890 7.932580 6.825020 8.185947 6.882947 6.446610 6.459951 6.963511 4.228703 4.751375 4.508501 8.835065 6.300411 11.000555 10.453309 6.843278 2.472595 7.170654 4.359979 0.000000 7.577873 6.668275 4.572743 9.081470 7.248600 8.593771 9.163014 8.334383 7.744725 6.798736 6.422152 10.138422 5.403144 3.961201 11.352378 6.141274 3.451734 3.442128 5.757549 2.165437 2.191752 1.095472 10.137100 7.606278 9.397917 8.615447 9.687517 8.850254 8.597127 7.632967 7.839051 6.254910 6.541551 6.128595 9.938447 7.366608 12.084979 11.737967 7.227365 4.334721 6.647399 2.531343 2.514965 0.000000 C19H22N2O 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 0 272.2160999999998 AuxInfo=1/0/N:15,12,21,22,18,20,16,8,19,10,6,9,7,4,14,13,17,5,11,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,15.3,16.3,17.3,20.2/rA:44ONN2CCCCCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s4s5;s4;s4;s2s7;s2s8;s1s5;s7;s11;s13;s12;s13;s3s14;s14;s3s16;s17;s18;s20s21;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s11;s12;s1;s15;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5297473 0.1715095 0.1570505 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= 15576 NPrTT= 79134 LenC2= 13889 LenP2D= 44360. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.40D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 252 253 253 253 253 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -920.347909625190 -920.462832322176 -0.114922696986 -920.639363569738 -0.176531247562 -920.650337754326 -0.010974184588 -920.660694783679 -0.010357029353 -920.662720361037 -0.002025577357 -920.662863492895 -0.000143131858 -920.662880506682 -0.000017013787 -920.662580716562 0.000299790121 -920.662581292297 -0.000000575735 -920.662581245101 0.000000047195 -920.662581649418 -0.000000404316 -920.662581672807 -0.000000023390 -920.662581674048 -0.000000001241 -920.662581674529 -0.000000000481 -920.662581674596 -0.000000000067 -920.662581674569 0.000000000026 -920.662581675 17 9.159444167007e+02 -5.718865797045e+03 2.093278056038e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353704. IVT= 231334 IEndB= 231334 NGot= 939524096 MDV= 327475073 LenX= 327475073 LenY= 327404936 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621135305. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 4.93D+02 1.01D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 1.17D+02 1.90D+00. 132 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 5.22D-01 5.76D-02. 132 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 1.84D-04 1.25D-03. 79 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 2.87D-08 1.57D-05. 5 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 3.43D-12 1.13D-07. 2 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 1.58D-15 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 614 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.695 -26.321 233.315 16.438 5.296 157.081 433.657 -59.687 490.777 60.194 18.193 286.447 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5168.800S 2017-07-27T17:49:50.000+02:00 -18.76943 -13.99523 -13.99185 -9.96394 -9.94117 -9.93507 -9.93125 -9.93116 -9.92705 -9.92032 -9.91759 -9.91378 -9.91327 -9.91258 -9.91169 -9.90623 -9.90435 -9.90385 -9.90212 -9.89385 -9.89017 -9.88864 -0.93778 -0.86335 -0.85517 -0.77421 -0.74693 -0.73207 -0.70204 -0.69524 -0.68311 -0.67308 -0.65903 -0.62660 -0.57854 -0.57205 -0.56613 -0.55861 -0.54945 -0.52442 -0.49805 -0.48056 -0.47595 -0.46378 -0.45931 -0.44752 -0.44204 -0.42559 -0.42123 -0.40781 -0.39130 -0.38917 -0.38507 -0.37581 -0.37311 -0.36618 -0.36459 -0.35764 -0.35201 -0.34175 -0.33730 -0.32850 -0.32617 -0.31825 -0.31566 -0.31157 -0.30529 -0.30174 -0.29065 -0.28261 -0.27324 -0.26717 -0.26258 -0.23284 -0.23013 -0.22400 -0.20768 -0.20174 -0.16652 -0.08629 -0.04978 -0.02393 -0.02309 0.03173 0.04108 0.05856 0.06762 0.08330 0.09238 0.10041 0.10679 0.11405 0.11498 0.11695 0.11912 0.12499 0.13089 0.13224 0.13492 0.14466 0.14668 0.14978 0.15564 0.15837 0.15970 0.16588 0.17187 0.17379 0.17915 0.18520 0.19181 0.19528 0.19945 0.20748 0.21628 0.21883 0.22540 0.22659 0.23605 0.24548 0.25010 0.25685 0.25988 0.26285 0.26670 0.26935 0.27647 0.28225 0.29017 0.29578 0.30212 0.30577 0.30946 0.31984 0.32382 0.32569 0.32886 0.33744 0.34643 0.35211 0.35426 0.35751 0.36327 0.36487 0.36881 0.37566 0.37893 0.38505 0.38868 0.39134 0.39838 0.40528 0.41235 0.41682 0.41791 0.42402 0.42960 0.43331 0.43857 0.44308 0.45290 0.46326 0.47277 0.47789 0.49254 0.49647 0.50633 0.51177 0.52651 0.54100 0.54428 0.55002 0.56090 0.57017 0.57359 0.59249 0.59390 0.60789 0.61713 0.62381 0.63276 0.64103 0.64737 0.65259 0.67376 0.68165 0.69071 0.71183 0.72665 0.75687 0.77516 0.78398 0.80917 0.82330 0.83318 0.84764 0.86327 0.88645 0.89379 0.89794 0.91728 0.92989 0.93781 0.96166 0.96444 0.97794 0.98168 0.98810 1.00542 1.00707 1.02964 1.04140 1.06000 1.08081 1.09125 1.10585 1.11446 1.13265 1.13857 1.14770 1.16512 1.17989 1.18310 1.19769 1.20484 1.21434 1.25424 1.25530 1.25939 1.28045 1.29802 1.34573 1.35684 1.38631 1.40520 1.43071 1.47624 1.49827 1.50561 1.53028 1.73290 1.79593 22.31331 22.41436 22.48017 22.50292 22.54906 22.57010 22.60427 22.61623 22.62209 22.63402 22.66497 22.67780 22.68488 22.69082 22.69529 22.70219 22.71564 22.75493 22.78480 31.54986 31.59241 41.52566 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 O 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 H -0.448623 -0.027528 -0.022277 -0.124978 -0.057163 -0.532740 -0.136601 -0.493023 -0.534040 -0.457905 -0.349483 -0.055727 0.417737 0.226417 -0.632666 -0.339548 -0.063768 -0.354604 -0.384836 -0.311697 -0.274736 -0.227405 0.230141 0.271633 0.242444 0.236510 0.200687 0.216985 0.216545 0.238605 0.244512 0.214169 0.224970 0.212980 0.229483 0.349193 0.216016 0.217190 0.262634 0.203489 0.236441 0.261512 0.227586 0.231468 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 O N N C C C C C C C C C C C C C C C C C C C -0.099430 -0.027528 -0.022277 0.105163 0.214470 -0.053786 0.064086 -0.059493 -0.050924 -0.018765 -0.136503 0.173756 0.417737 0.226417 -0.199460 -0.076914 -0.063768 -0.151115 -0.148395 -0.050185 -0.047150 0.004063 0.00000 6.09257877e-01 9.07717217e-01 5.81307264e-01 2.62694878e+02 -2.63208566e+01 2.33314760e+02 1.64384428e+01 5.29636194e+00 1.57080940e+02 -25.3744 -9.0143 -5.0593 -0.0007 -0.0006 0.0003 7.0221 31.5050 38.1382 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -20.0914 30.8565 38.1362 57.4842 73.6566 116.9341 149.6641 171.8394 178.8345 192.3304 226.0404 254.8165 256.2699 283.0849 327.1655 331.9881 346.4437 369.6479 377.1200 410.3354 431.4907 460.4851 472.4135 488.3743 512.7643 525.1327 555.7558 577.9502 598.6795 606.3438 629.4628 661.3808 669.5672 742.1964 763.5746 768.7378 776.8163 795.3990 808.3634 810.3324 820.5917 841.7061 857.4267 868.4001 883.1159 907.7082 924.8057 937.4964 941.8837 954.2444 960.8875 968.5510 976.4708 995.6095 996.5310 1003.0902 1015.4228 1023.6287 1027.0896 1041.9608 1051.8943 1060.4370 1078.8106 1083.9708 1114.1357 1140.6415 1142.5537 1155.4698 1173.9033 1195.9231 1205.2064 1219.5155 1223.0666 1239.1632 1248.7555 1253.4652 1257.6349 1281.6792 1287.0830 1296.0301 1298.5094 1305.8274 1310.9154 1314.3501 1316.9016 1330.2806 1336.1773 1341.4478 1344.0608 1369.5661 1378.7708 1384.4830 1429.5093 1431.3620 1452.1604 1463.6280 1465.6054 1472.2298 1481.8704 1510.0919 1552.8003 1579.8741 1622.4212 1651.2946 2973.7502 2979.3003 2982.8103 2999.3460 3000.3691 3002.7827 3006.9873 3033.9745 3037.9128 3060.9590 3063.2286 3069.5903 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