Gaussian 09 GINC-KIMIK2027 CBGUSER 000212989 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 296.2374999999998 1 1 AuxInfo=1/0/N:6,7,8,23,24,21,22,5,19,20,17,18,15,16,4,9,13,14,11,12,10,3,2,1/E:(1,2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.2,23.4/rA:49ON4N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s2;s2;s2;s1s5;s3;s10;s10;s11;s12;s13;s14s15;s11;s12;s13;s14;s17;s18;s19s21;s20s22;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28329.inp" -scrdir="/scratch/" chk=000212989.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000212989 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 3 9 4 6 7 8 10 5 25 26 9 27 28 29 30 31 32 33 34 35 36 37 38 39 11 12 13 17 14 18 15 19 16 20 16 40 41 21 42 22 43 23 44 24 45 23 46 24 47 48 49 1.4009 1.4581 1.5363 1.5109 1.5158 1.5132 1.304 1.5312 1.1136 1.1243 1.5334 1.1132 1.1104 1.1109 1.1019 1.114 1.1062 1.1083 1.1055 1.106 1.1057 1.1077 1.1046 1.1097 1.4872 1.4824 1.4086 1.404 1.4077 1.4045 1.4676 1.4086 1.4679 1.4089 1.3423 1.0972 1.0977 1.3945 1.091 1.394 1.0909 1.3943 1.0909 1.394 1.0907 1.4007 1.0908 1.4012 1.0907 1.0916 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 4 4 6 6 7 1 2 2 2 5 5 25 4 4 4 9 9 27 2 2 2 29 29 30 2 2 2 32 32 33 2 2 2 35 35 36 1 1 1 5 5 38 3 3 11 10 10 13 10 10 14 11 11 15 12 12 16 13 13 16 14 14 15 11 11 21 12 12 22 13 13 23 14 14 24 17 17 23 18 18 24 19 19 21 20 20 22 1 2 2 2 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 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 23 23 23 24 24 24 9 6 7 8 7 8 8 10 5 25 26 25 26 26 9 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 5 38 39 38 39 39 11 12 12 13 17 17 14 18 18 15 19 19 16 20 20 16 40 40 15 41 41 21 42 42 22 43 43 23 44 44 24 45 45 23 46 46 24 47 47 21 48 48 22 49 49 108.7932 111.1061 108.3496 110.2527 108.8136 109.5436 108.7212 113.942 113.9325 108.4604 107.9713 110.1543 109.7629 106.2519 112.8613 109.5503 112.2158 108.478 108.6262 104.7353 111.7086 112.2895 111.7266 107.6983 104.8514 108.1933 111.698 111.4358 111.9532 106.8964 107.243 107.3326 111.8638 111.7253 111.4393 107.328 107.0072 107.2011 110.4162 111.2423 100.8826 112.7939 111.4895 109.4073 116.5435 127.72 115.7363 120.1146 119.3467 120.5287 120.4502 119.1197 120.4239 122.8331 118.6906 118.4752 122.6786 118.8219 118.4963 126.8265 113.9575 119.1272 126.867 113.9175 119.1498 120.0077 119.8389 120.1518 120.0555 119.7675 120.1769 120.624 119.7395 119.6245 120.5502 119.7889 119.6508 119.9181 120.0866 119.9944 119.9159 120.1158 119.9682 120.2267 119.9354 119.8372 120.2265 119.9506 119.8228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 3 3 3 6 6 6 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 1 1 2 2 2 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 3 3 12 12 3 3 11 11 10 10 17 17 10 10 13 13 10 10 18 18 10 10 14 14 11 11 19 19 11 11 15 15 12 12 20 20 12 12 16 16 13 13 40 40 11 11 42 42 12 12 43 43 13 13 44 44 14 14 45 45 17 17 46 46 18 18 47 47 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 3 9 9 9 4 4 4 4 4 4 4 4 4 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 10 10 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 10 5 38 39 5 25 26 5 25 26 5 25 26 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 11 12 9 27 28 9 27 28 9 27 28 1 38 39 1 38 39 1 38 39 13 17 13 17 14 18 14 18 15 19 15 19 21 42 21 42 16 20 16 20 22 43 22 43 16 40 16 40 23 44 23 44 15 41 15 41 24 45 24 45 14 41 14 41 23 46 23 46 24 47 24 47 21 48 21 48 22 49 22 49 19 48 19 48 20 49 20 49 -169.6717 -92.8909 33.1392 149.1006 62.3346 -174.602 -59.8648 -178.1786 -55.1152 59.622 -59.3087 63.7546 178.4919 71.7522 -167.1278 -45.3527 -47.4572 73.6627 -164.5621 -166.1913 -45.0714 76.7038 -177.9186 -58.4283 61.7925 -57.0013 62.4891 -177.2901 62.2478 -178.2619 -58.0411 -175.5129 -55.1582 64.7408 61.9213 -177.724 -57.825 -56.87 63.4846 -176.6163 -178.9133 0.945 -117.4327 121.5884 5.7019 120.4319 -0.547 -116.4334 3.7755 -117.2035 126.9101 70.3595 -54.7938 -178.3532 -168.0534 66.7933 -56.7661 -54.748 -179.9013 56.5393 118.2622 -62.8862 -61.6134 117.2382 -118.2189 62.6793 61.6404 -117.4614 -1.3892 178.9928 179.7729 0.155 -178.5198 1.0251 0.327 179.8718 1.3314 -179.3252 -179.5785 -0.2351 178.7192 -1.1199 -0.3828 179.778 37.7949 -145.6905 -142.5863 33.9283 -0.6578 -179.3869 179.7074 0.9783 -37.3992 145.5988 143.2553 -33.7467 0.8229 179.6658 -179.8059 -0.963 -0.3081 176.5538 -176.6617 0.2002 -0.3124 179.3669 -179.8558 -0.1765 0.4205 -179.4117 -179.741 0.4268 0.6804 -179.0192 179.411 -0.2886 -0.7949 179.0546 -179.6394 0.2102 -0.1883 179.5116 -179.8679 -0.168 0.1655 -179.6842 179.998 0.1482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 278 294 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= 18915 NPrTT= 95845 LenC2= 16884 LenP2D= 52646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 3.08D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 278 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00131 0.00313 0.00340 0.00526 0.00744 0.00925 0.01044 0.01437 0.01592 0.01651 0.01786 0.01800 0.01836 0.02014 0.02047 0.02056 0.02064 0.02071 0.02074 0.02092 0.02106 0.02116 0.02119 0.02122 0.02127 0.02138 0.02142 0.02365 0.02613 0.02813 0.03500 0.04011 0.04591 0.04815 0.04872 0.05040 0.05292 0.05505 0.05601 0.05697 0.05764 0.05785 0.05813 0.05883 0.06081 0.06342 0.08299 0.08851 0.11403 0.11987 0.12594 0.13669 0.14469 0.14992 0.15425 0.15842 0.15909 0.15949 0.15970 0.15988 0.15992 0.15994 0.15998 0.15999 0.16000 0.16005 0.16016 0.16023 0.16092 0.16168 0.16312 0.16679 0.17045 0.19815 0.20792 0.21658 0.21993 0.21996 0.22483 0.22647 0.23551 0.23884 0.24330 0.24583 0.24804 0.24814 0.25907 0.29219 0.29924 0.30162 0.30731 0.30936 0.31119 0.31806 0.32225 0.32280 0.32344 0.32490 0.32554 0.32642 0.32774 0.32970 0.32995 0.33008 0.33056 0.33084 0.33140 0.33501 0.33552 0.33954 0.34012 0.34222 0.34613 0.34626 0.34631 0.34677 0.34712 0.34720 0.34727 0.34733 0.34829 0.35170 0.36479 0.38039 0.39486 0.41087 0.41285 0.41721 0.43460 0.44057 0.44316 0.44704 0.45441 0.45814 0.45916 0.46367 0.46409 0.54489 0.64126 0.75363 RFO step: Lambda=-2.90847267D-08. 1 2 0.00147304 0.00000074 0.00000035 0.00000001 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 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 2.79209 2.78764 2.93499 2.89173 2.88855 2.88024 2.51106 2.91648 2.08764 2.08599 2.93050 2.08912 2.08937 2.07931 2.08076 2.07603 2.08042 2.07972 2.07991 2.08095 2.08049 2.07711 2.09205 2.08303 2.82557 2.81375 2.71136 2.68728 2.71006 2.68565 2.76981 2.69999 2.77009 2.69820 2.59870 2.07640 2.07623 2.66297 2.06806 2.66002 2.06567 2.65690 2.07166 2.65524 2.07137 2.67716 2.06902 2.67612 2.06860 2.06911 2.06875 1.88739 1.92706 1.87832 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-0.00017 -0.00023 0.00091 0.00080 0.00089 0.00092 0.00082 0.00091 0.00068 0.00057 0.00066 -0.00002 0.00003 -0.00005 0.00003 0.00007 -0.00001 0.00001 0.00005 -0.00003 0.00010 0.00001 0.00015 0.00006 0.00012 0.00000 0.00006 -0.00006 -0.00018 -0.00011 -0.00009 -0.00002 0.00010 0.00006 0.00002 -0.00003 -0.00015 -0.00014 -0.00003 -0.00002 0.00012 0.00012 0.00000 0.00000 -0.00001 0.00005 -0.00008 -0.00002 0.00000 0.00001 0.00006 0.00007 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00003 0.00002 0.00004 0.00015 0.00016 0.00009 0.00010 0.00002 -0.00001 0.00007 0.00004 0.00002 0.00001 0.00002 0.00001 0.00004 0.00005 0.00003 0.00003 0.00001 0.00003 -0.00001 0.00001 -0.00005 -0.00006 -0.00001 -0.00002 -0.00003 -0.00005 -0.00001 -0.00004 2.79195 2.78769 2.93505 2.89172 2.88859 2.88025 2.51107 2.91649 2.08762 2.08593 2.93051 2.08911 2.08939 2.07932 2.08077 2.07607 2.08041 2.07973 2.07991 2.08095 2.08050 2.07711 2.09206 2.08302 2.82558 2.81378 2.71136 2.68729 2.71006 2.68564 2.76981 2.69997 2.77009 2.69819 2.59870 2.07640 2.07622 2.66297 2.06805 2.66003 2.06567 2.65690 2.07166 2.65524 2.07137 2.67715 2.06902 2.67611 2.06860 2.06911 2.06875 1.88742 1.92708 1.87834 1.93745 1.89161 1.91967 1.90859 1.97920 2.01704 1.84520 1.84734 1.93814 1.89862 1.91377 1.93074 1.93660 1.96015 1.90622 1.85259 1.87448 1.90175 1.89573 1.91467 1.92850 1.90949 1.91358 1.90726 1.89880 1.90490 1.91861 1.91707 1.91699 1.90465 1.90327 1.90824 1.91673 1.91468 1.91615 1.96257 1.91694 1.79880 1.95197 1.92337 1.90367 1.95571 2.19988 2.12605 2.13290 2.06108 2.08689 2.12636 2.07104 2.08550 2.17778 2.05931 2.04609 2.18288 2.06298 2.03732 2.25476 1.99744 2.02528 2.26042 1.99387 2.02339 2.11712 2.06736 2.09862 2.11443 2.07949 2.08925 2.12740 2.06798 2.08739 2.12417 2.06956 2.08901 2.08603 2.09654 2.10059 2.08994 2.09377 2.09933 2.08900 2.09498 2.09909 2.08779 2.09614 2.09925 3.00674 -1.18215 1.00355 3.03026 1.15267 -2.97941 -0.94961 -3.06902 -0.91792 1.11188 -0.98102 1.17008 -3.08330 0.93733 3.03914 -1.15269 -1.11601 0.98580 3.07715 3.08144 -1.09994 0.99141 -3.12213 -1.02721 1.06434 -1.03789 1.05703 -3.13461 1.05480 -3.13347 -1.04193 -3.10339 -1.00964 1.08555 1.04181 3.13555 -1.05244 -1.03355 1.06020 -3.12779 3.11751 0.03498 -2.65700 1.50762 -0.59059 1.52489 -0.59368 -2.69189 -0.58280 -2.70137 1.48361 1.48180 -0.68463 -2.80528 -2.66496 1.45180 -0.66885 -0.64899 -2.81543 1.34711 2.25542 -0.81263 -0.94236 2.27277 -2.27962 0.83620 0.92640 -2.24097 0.10219 -3.03332 -3.11399 0.03368 3.06125 -0.09447 -0.00881 3.11866 -0.07867 3.06674 3.08890 -0.04887 -3.10975 0.02682 0.00669 -3.13993 0.40186 -2.86016 -2.74577 0.27539 -0.03545 3.13723 3.11176 0.00126 -0.41950 2.84081 2.71833 -0.30455 0.05556 -3.11838 -3.08253 0.02672 0.00335 3.02457 -3.01622 0.00500 -0.01593 3.11837 3.14004 -0.00885 0.03106 -3.12847 -3.10548 0.01817 0.01136 -3.11382 3.12153 -0.00366 -0.01876 3.11851 -3.12766 0.00961 0.01474 3.13989 -3.11954 0.00560 -0.02512 3.12080 3.13447 -0.00280 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000007 0.006583 0.001473 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.525176e-08 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 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 3 9 4 6 7 8 10 5 25 26 9 27 28 29 30 31 32 33 34 35 36 37 38 39 11 12 13 17 14 18 15 19 16 20 16 40 41 21 42 22 43 23 44 24 45 23 46 24 47 48 49 1.4775 1.4752 1.5531 1.5302 1.5286 1.5242 1.3288 1.5433 1.1047 1.1039 1.5508 1.1055 1.1056 1.1003 1.1011 1.0986 1.1009 1.1005 1.1006 1.1012 1.1009 1.0992 1.1071 1.1023 1.4952 1.489 1.4348 1.422 1.4341 1.4212 1.4657 1.4288 1.4659 1.4278 1.3752 1.0988 1.0987 1.4092 1.0944 1.4076 1.0931 1.406 1.0963 1.4051 1.0961 1.4167 1.0949 1.4161 1.0947 1.0949 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 4 4 6 6 7 1 2 2 2 5 5 25 4 4 4 9 9 27 2 2 2 29 29 30 2 2 2 32 32 33 2 2 2 35 35 36 1 1 1 5 5 38 3 3 11 10 10 13 10 10 14 11 11 15 12 12 16 13 13 16 14 14 15 11 11 21 12 12 22 13 13 23 14 14 24 17 17 23 18 18 24 19 19 21 20 20 22 1 2 2 2 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 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 23 23 23 24 24 24 9 6 7 8 7 8 8 10 5 25 26 25 26 26 9 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 5 38 39 38 39 39 11 12 12 13 17 17 14 18 18 15 19 19 16 20 20 16 40 40 15 41 41 21 42 42 22 43 43 23 44 44 24 45 45 23 46 46 24 47 47 21 48 48 22 49 49 108.1394 110.4123 107.62 111.0144 108.3773 109.9904 109.3519 113.3984 115.5779 105.7188 105.8527 111.045 108.778 109.6432 110.6168 110.962 112.3114 109.2158 106.1482 107.4009 108.9573 108.6148 109.6993 110.5 109.4107 109.641 109.2801 108.7945 109.1413 109.9283 109.8374 109.8365 109.127 109.0503 109.3367 109.8218 109.702 109.7845 112.4524 109.8335 103.0627 111.8355 110.2008 109.071 112.0533 126.0451 121.8133 122.2023 118.0936 119.5708 121.8335 118.6607 119.4896 124.7797 117.989 117.2304 125.0691 118.2001 116.7304 129.1869 114.4454 116.041 129.5124 114.2402 115.9315 121.3013 118.4507 120.243 121.1481 119.1459 119.7053 121.8909 118.4865 119.5988 121.7065 118.5766 119.6911 119.521 120.1231 120.3546 119.7451 119.964 120.2829 119.6908 120.0335 120.269 119.6208 120.1005 120.2782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 3 3 3 6 6 6 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 1 1 2 2 2 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 3 3 12 12 3 3 11 11 10 10 17 17 10 10 13 13 10 10 18 18 10 10 14 14 11 11 19 19 11 11 15 15 12 12 20 20 12 12 16 16 13 13 40 40 11 11 42 42 12 12 43 43 13 13 44 44 14 14 45 45 17 17 46 46 18 18 47 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 3 9 9 9 4 4 4 4 4 4 4 4 4 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 10 10 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 10 5 38 39 5 25 26 5 25 26 5 25 26 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 11 12 9 27 28 9 27 28 9 27 28 1 38 39 1 38 39 1 38 39 13 17 13 17 14 18 14 18 15 19 15 19 21 42 21 42 16 20 16 20 22 43 22 43 16 40 16 40 23 44 23 44 15 41 15 41 24 45 24 45 14 41 14 41 23 46 23 46 24 47 24 47 21 48 21 48 22 49 22 49 19 48 19 48 20 49 20 172.3171 -67.7501 57.481 173.6011 66.0648 -170.6851 -54.393 -175.8263 -52.5762 63.7159 -56.1921 67.058 -176.6499 53.7537 174.18 -65.9968 -63.8901 56.5362 176.3594 176.6103 -62.9634 56.8598 -178.8652 -58.8334 61.0046 -59.4509 60.5809 -179.5811 60.4489 -179.5193 -59.6813 -177.8007 -57.8362 62.2086 59.6976 179.6621 -60.2931 -59.2062 60.7582 -179.1969 178.6303 2.0175 -152.2866 86.3344 -33.8893 87.3168 -34.0622 -154.2859 -33.4307 -154.8096 84.9667 84.9021 -39.2278 -160.7276 -152.6925 83.1775 -38.3222 -37.1851 -161.315 77.1852 129.2206 -46.5611 -54.0021 130.2163 -130.6196 47.9108 53.0751 -128.3945 5.8654 -173.7901 -178.4134 1.9311 175.3904 -5.4156 -0.5058 178.6882 -4.4987 175.7195 176.9827 -2.799 -178.1826 1.5295 0.383 -179.9049 23.0255 -163.878 -157.3167 15.7798 -2.031 179.7496 178.2873 0.0679 -24.0347 162.7674 155.7499 -17.448 3.1827 -178.6714 -176.6173 1.5286 0.1831 173.2859 -172.8217 0.2811 -0.9136 178.6703 179.9067 -0.5094 1.7785 -179.2488 -177.932 1.0407 0.6487 -178.4117 178.8488 -0.2116 -1.0756 178.6757 -179.2012 0.5501 0.8472 179.9054 -178.7357 0.3225 -1.4379 178.8112 179.5927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.2374999999998 AuxInfo=1/0/N:6,7,8,23,24,21,22,5,19,20,17,18,15,16,4,9,13,14,11,12,10,3,2,1/E:(1,2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.2,23.4/rA:49ON4N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s2;s2;s2;s1s5;s3;s10;s10;s11;s12;s13;s14s15;s11;s12;s13;s14;s17;s18;s19s21;s20s22;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.701710 0.000000 1.400913 3.696930 0.000000 3.084687 1.536278 3.135569 0.000000 2.457116 2.571590 3.160881 1.531164 0.000000 3.143461 1.510885 3.129824 2.512885 3.067824 0.000000 4.845532 1.515838 4.449775 2.474704 3.872341 2.461241 0.000000 4.637315 1.513171 4.968328 2.501848 3.022367 2.470235 2.461677 0.000000 1.458117 3.655063 2.324820 2.553465 1.533421 3.683765 4.843682 4.406029 0.000000 2.268379 4.498468 1.303975 4.261713 4.348477 3.572199 5.104628 5.783218 3.510244 0.000000 3.640382 5.128203 2.375978 4.975849 5.418086 4.309692 5.318316 6.551870 4.692576 1.487182 0.000000 2.781582 5.337366 2.502620 5.288348 5.098797 4.136032 6.109630 6.417769 4.217409 1.482400 2.514722 0.000000 4.621764 5.358667 3.449806 5.580747 6.217212 4.406516 5.305967 6.740133 5.741026 2.509561 1.408586 3.126146 0.000000 3.817978 5.609518 3.561138 5.928230 5.877741 4.201523 6.274179 6.583676 5.268732 2.508813 3.130085 1.407678 3.102642 0.000000 4.730518 5.040157 3.862274 5.619693 6.210128 3.839283 5.073376 6.235973 5.951828 2.951126 2.525819 3.120262 1.467624 2.514086 0.000000 4.411367 5.159474 3.907463 5.774068 6.067893 3.741142 5.533143 6.165880 5.761874 2.951943 3.124449 2.523406 2.513401 1.467891 1.342276 0.000000 4.338255 5.984264 3.027196 5.548488 6.003511 5.418815 6.065306 7.456859 5.127705 2.495948 1.404047 3.567037 2.442275 4.385597 3.805026 4.496691 0.000000 3.068142 6.284305 3.192292 6.015782 5.502724 5.181140 7.219732 7.252494 4.364531 2.489241 3.566698 1.404455 4.383560 2.440564 4.494089 3.802930 4.275076 0.000000 5.918339 6.380799 4.650294 6.598557 7.391456 5.582295 6.047702 7.793755 6.936766 3.791435 2.423493 4.433488 1.408591 4.359211 2.471705 3.669680 2.798160 5.592708 0.000000 4.795583 6.747477 4.794588 7.110556 6.878310 5.291754 7.507222 7.548847 6.235025 3.790280 4.439022 2.424579 4.362316 1.408851 3.673186 2.472428 5.596130 2.798178 5.489443 0.000000 5.695825 6.911694 4.345769 6.572304 7.211305 6.404781 6.723768 8.416487 6.437950 3.778807 2.423732 4.744887 2.817005 5.335245 4.283926 5.218333 1.394523 5.498853 2.423293 6.497290 0.000000 4.228777 7.313954 4.525294 7.181461 6.564300 6.094772 8.305376 8.137156 5.498304 3.772609 4.745703 2.424255 5.335112 2.815507 5.218117 4.282740 5.498586 1.394046 6.495178 2.423424 6.617868 0.000000 6.366618 7.086259 5.010752 7.040711 7.829086 6.473353 6.715518 8.567138 7.235701 4.282253 2.795338 5.094788 2.434965 5.321561 3.760837 4.881014 2.419742 6.059239 1.394282 6.448621 1.400706 7.052683 0.000000 4.967330 7.516624 5.183531 7.665035 7.183938 6.140944 8.430618 8.270319 6.336395 4.278405 5.098269 2.796269 5.323634 2.434025 4.883249 3.760619 6.060858 2.419706 6.448094 1.393969 7.053826 1.401173 7.220720 0.000000 4.088592 2.164211 4.096447 1.113634 2.181666 3.462167 2.654418 2.761528 3.299846 5.257283 5.840371 6.359815 6.435871 7.020351 6.550365 6.807617 6.256221 7.060807 7.328999 8.219548 7.175262 8.251266 7.666564 8.771053 0.000000 2.837995 2.165630 2.428230 1.124270 2.184624 2.740130 2.688652 3.462329 2.533326 3.543578 4.064467 4.772328 4.764934 5.518726 5.047948 5.372123 4.499565 5.553205 5.705567 6.798764 5.489885 6.822357 6.024368 7.363972 1.790237 0.000000 3.397190 3.316736 4.129718 2.173607 1.113238 4.072767 4.501416 3.443055 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4.369425 3.045173 2.180711 5.217194 6.155080 5.944585 7.013360 6.793402 7.267378 7.175288 6.494134 6.181333 8.000789 7.672995 7.571074 7.174826 8.260514 7.858309 2.412467 3.061664 0.000000 2.558105 2.750600 3.084827 2.213588 1.105648 2.769487 4.212711 3.104902 2.140334 3.973012 4.980255 4.547986 5.651934 5.188795 5.680952 5.487150 5.653148 5.013377 6.764324 6.076746 6.779716 5.963913 7.269022 6.433883 3.094887 2.706656 1.782049 0.000000 3.888143 2.155533 3.008180 2.704143 3.430437 1.100325 2.733773 3.451436 4.185209 3.256945 3.247755 4.313767 3.346610 4.608524 3.586684 4.136967 3.948298 5.469502 4.077162 5.913384 4.608597 6.610513 4.657423 6.796271 3.658685 2.369556 4.356944 3.140289 0.000000 5.322809 2.151671 4.705859 3.478887 4.172728 1.101088 2.666552 2.748617 5.352631 4.995044 4.984806 5.874847 4.795950 5.922127 4.722643 5.236360 5.669895 7.027594 5.308753 7.089660 6.132023 8.042803 5.958344 8.064208 4.258282 3.650302 4.788188 3.740999 1.808785 0.000000 3.885156 2.163761 3.672567 2.815714 2.855806 1.098590 3.441626 2.713983 3.958655 4.086871 4.606319 4.750541 4.746420 4.927577 4.554972 4.633887 5.470306 5.711326 5.679805 5.970758 6.311983 6.651855 6.397542 6.757868 3.822397 3.081054 3.546377 2.125528 1.794736 1.797910 0.000000 6.298045 2.158649 5.509318 3.453536 4.753908 2.700547 1.100910 2.723963 5.942720 6.096712 5.807197 7.326520 5.856473 7.690927 6.306324 7.093202 5.918410 8.386199 5.967318 8.995718 6.068510 9.598791 6.083528 9.868379 3.622577 3.685825 5.167195 4.877440 3.088864 2.414949 3.692800 0.000000 5.192067 2.152121 4.179704 2.686671 4.166800 2.702574 1.100540 3.442850 4.968157 4.798082 4.395230 6.181220 4.721309 6.766101 5.504740 6.345441 4.262783 7.176446 4.852597 8.144784 4.458384 8.487031 4.744386 8.913913 2.894301 2.422453 4.822452 4.489326 2.491006 3.000953 3.723672 1.802532 0.000000 5.875826 2.156664 5.219285 2.710689 4.142624 3.440320 1.100641 2.715360 5.198246 6.116814 5.988423 7.452852 6.441857 8.125461 7.127481 7.822839 5.812420 8.285821 6.651949 9.435467 6.091103 9.580286 6.501679 10.097364 2.343478 3.074560 4.388421 4.664548 3.734148 3.679237 4.286257 1.801611 1.801299 0.000000 6.195575 2.153034 5.957645 3.487412 4.092897 2.727557 2.710216 1.101189 5.607570 6.688447 6.918001 7.628574 7.056288 7.922443 7.123519 7.498975 7.349927 8.523254 7.568672 9.008819 7.870561 9.558570 7.965726 9.772288 3.750968 4.272613 4.113080 3.970852 3.743799 2.512645 3.039965 2.477413 3.716999 3.049616 0.000000 5.744948 2.151868 5.672412 2.744894 3.347161 3.454813 2.721908 1.100946 4.792600 6.688110 7.055678 7.728732 7.535666 8.324082 7.844840 8.174516 7.252206 8.401539 8.109408 9.425562 7.878886 9.515778 8.281489 9.979491 2.536048 3.747428 3.064613 3.688137 4.282406 3.743100 3.726718 3.079705 3.720798 2.480993 1.801918 0.000000 4.979528 2.154216 5.134754 2.784570 2.717454 2.734866 3.446900 1.099161 4.260064 6.000432 6.604509 6.771450 6.987541 7.193304 6.995285 7.081269 7.138184 7.443189 7.793975 8.148756 7.951100 8.398268 8.248075 8.712616 3.198608 3.746415 2.557985 2.516644 3.720352 3.115511 2.484839 3.724319 4.279005 3.724300 1.799133 1.799846 0.000000 2.123643 4.198849 2.612178 2.668826 2.215294 4.782159 5.007563 4.982822 1.107066 3.892820 4.821552 4.749579 6.069591 6.003195 6.702798 6.674355 4.801392 4.706801 7.035215 6.950429 5.999646 5.898162 7.019934 6.921291 2.825187 2.540632 2.702398 3.066704 4.600361 5.860742 4.699880 6.046786 4.873068 5.041966 6.027201 5.002155 4.854048 0.000000 2.031297 4.774749 3.300313 3.478883 2.190988 5.107799 5.959740 5.209870 1.102293 4.364703 5.634006 4.730797 6.741028 5.822351 7.018608 6.656897 5.995501 4.463620 7.917275 6.484694 7.305392 5.349110 8.172708 6.298025 3.868811 3.659294 2.394493 2.592943 5.132044 6.172331 4.631977 6.874639 6.018617 6.107723 6.242294 5.366104 4.698265 1.799470 0.000000 6.094585 6.127316 5.106358 6.553244 6.941365 4.774276 6.386769 7.268735 7.151641 4.125400 3.486488 4.277982 2.165317 3.500603 1.098781 2.103602 4.626107 5.663687 2.606762 4.518682 4.843725 6.322706 4.009233 5.841504 7.525779 5.899083 7.969364 6.371345 3.995764 4.780655 4.943898 6.386589 5.809900 7.441960 7.277113 8.206254 7.374162 7.621272 7.943485 0.000000 5.644305 6.800021 5.172054 6.992253 6.855774 5.389326 7.522461 7.741535 6.877215 4.115887 4.264775 3.484288 3.497811 2.162947 2.102296 1.098692 5.656984 4.621712 4.530467 2.596476 6.331262 4.833405 5.854855 3.998992 8.072092 6.471511 7.822887 6.072142 4.812541 5.613029 5.062718 7.659180 7.117333 8.544348 7.888123 8.732350 7.508108 7.576897 7.392948 2.338015 0.000000 3.889885 5.422265 2.640197 4.585797 5.183445 5.350191 5.424849 6.881814 4.531017 2.673593 2.168561 3.896834 3.451701 4.986479 4.731666 5.279182 1.094368 4.419013 3.901833 6.224463 2.176448 5.767327 3.436836 6.557109 4.991757 3.499430 6.155222 5.548508 4.408762 6.160418 5.764987 6.254417 4.515370 5.833689 7.551418 7.193430 7.167717 4.120826 5.451204 5.595614 6.374379 0.000000 2.502425 6.690297 2.898884 5.625197 5.014630 6.301766 7.555166 7.744209 3.766197 2.690978 3.918981 2.174366 5.015933 3.453447 5.302067 4.739071 4.447186 1.093104 6.258027 3.902106 5.807755 2.168233 6.596555 3.432078 6.325661 4.980406 5.850729 4.964132 5.669385 7.292704 5.963094 8.387844 7.066561 8.054381 8.566350 8.217510 7.426570 4.018168 3.928036 6.396777 5.595594 4.048306 0.000000 6.918974 6.580619 5.597092 6.940031 7.719891 5.576056 6.327015 7.921008 7.849482 4.732891 3.444677 5.346309 2.176542 5.038734 2.644230 3.971481 3.903747 6.658460 1.096274 6.205826 3.433225 7.548008 2.168217 7.355841 7.699791 6.098714 8.770840 7.450321 4.623849 5.569942 6.127264 6.344583 5.479842 7.263151 7.937262 8.680196 8.306087 8.009591 8.801022 2.318657 4.506608 4.998037 7.139974 0.000000 5.813934 8.210965 5.780370 8.051025 7.541480 6.959143 9.135784 9.089044 7.182356 4.723581 5.323864 3.445645 5.024526 2.176559 3.957580 2.634546 6.646907 3.905286 6.204133 1.096120 7.554363 3.431939 7.362319 2.168295 9.112104 7.540168 8.439308 6.768336 6.419507 7.407827 6.411653 9.451039 8.740195 10.062027 9.420977 10.012007 8.658807 7.924215 7.414258 4.487197 2.304743 7.106893 4.998217 6.363780 0.000000 6.259593 6.510464 4.863331 6.110118 7.116451 6.423365 5.937465 8.011426 6.791265 4.676844 3.456922 5.864169 3.957240 6.588689 5.419650 6.414988 2.175589 6.624524 3.435313 7.879229 1.094880 7.881634 2.184829 8.449106 6.364497 5.063850 8.058498 7.469534 5.436637 6.910124 7.139252 6.513223 4.847509 6.327382 8.441320 8.291420 8.563094 6.329739 7.796301 5.915840 7.418535 2.509874 6.419959 4.340561 8.569651 0.000000 4.530457 8.687344 5.165543 7.765741 6.894960 8.069805 9.712429 9.576952 5.749000 4.675150 5.845913 3.452349 6.579049 3.950151 6.408976 5.411443 6.611766 2.172295 7.872292 3.432827 7.882315 1.094656 8.447790 2.183381 8.549039 7.248288 7.611398 6.579418 7.526794 8.967983 7.503535 10.446686 9.295146 10.295377 10.332500 10.154657 9.065141 6.216278 5.564978 7.409649 5.904859 6.379921 2.496092 8.562184 4.339159 8.570663 0.000000 7.454223 7.007828 5.986074 7.125518 8.179042 6.499540 6.349986 8.460111 8.164313 5.432019 3.941060 6.411883 3.465083 6.606036 4.642369 5.915599 3.436348 7.509163 2.171776 7.870866 2.183952 8.607702 1.094927 8.775085 7.587990 6.167327 9.183077 8.246310 5.507663 6.630875 7.271278 6.533576 5.304644 7.012766 8.594941 8.958957 9.046284 7.980759 9.201247 4.674270 6.686903 4.346734 7.658629 2.495472 8.268789 2.521903 9.483440 0.000000 5.853099 9.306776 6.262937 8.762800 7.951708 8.323329 10.364130 10.135416 7.188517 5.427577 6.388261 3.940343 6.590694 3.462284 5.904112 4.634317 7.494210 3.436269 7.862494 2.171541 8.609103 2.183394 8.774582 1.094733 9.721587 8.278955 8.728935 7.323783 7.815102 9.001287 7.669138 10.883873 9.980551 11.139436 10.681149 10.916887 9.577125 7.872174 7.114722 6.670171 4.663941 7.617953 4.338910 8.259996 2.497075 9.484972 2.520108 9.753594 0.000000 0.2838122 0.1885949 0.1439690 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= 281 281 281 281 281 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 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= 18915 NPrTT= 95845 LenC2= 16735 LenP2D= 51925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 2.77D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 284 284 284 284 284 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -997.974529115021 -998.064172513638 -0.089643398617 -998.257704589264 -0.193532075627 -998.280908225273 -0.023203636008 -998.305720396843 -0.024812171570 -998.309025566824 -0.003305169981 -998.309496062509 -0.000470495685 -998.309531843629 -0.000035781120 -998.309423769188 0.000108074441 -998.309424106396 -0.000000337209 -998.309424505969 -0.000000399572 -998.309424878713 -0.000000372745 -998.309424930028 -0.000000051315 -998.309424935022 -0.000000004994 -998.309424935379 -0.000000000357 -998.309424935476 -0.000000000096 -998.309424935471 0.000000000005 -998.309424935 17 9.940035430110e+02 -6.462348519719e+03 2.389141649294e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.28616499e+00 1.42206430e+00 1.97501163e+00 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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015345207 -0.010253946 -0.020924689 -0.001986614 0.000104350 0.008758926 0.023207840 0.019385895 0.021083205 0.012873965 0.017469435 0.000795117 -0.011122545 0.005068089 -0.009919550 0.016826081 -0.016659938 -0.015032242 0.009140201 0.004436827 0.019495013 -0.021776022 -0.004196999 -0.001398046 -0.011154636 -0.002096312 -0.015688900 0.009428706 -0.012107882 0.007354997 -0.006576106 0.005550283 -0.010745975 -0.002857345 0.011932109 -0.002321146 -0.002651699 -0.009598896 0.004143091 0.000228432 -0.005177145 0.010593884 0.009060145 0.015096280 0.022475616 -0.016092020 -0.017753461 -0.016311059 -0.002064923 0.006225211 -0.005774337 -0.000638054 0.007630455 -0.004465973 0.001551512 -0.002225197 0.007402377 -0.002351395 -0.007075173 0.001077845 0.007898153 0.010078409 -0.001533351 0.001280292 0.001137054 -0.012165576 0.010352273 0.001122814 0.008116385 0.000686844 -0.011481791 -0.006347425 0.000001446 -0.008783494 0.002976779 -0.010501022 -0.008074748 0.001901604 0.003202657 -0.002562310 0.000731785 0.003273544 0.002868234 -0.001306562 -0.007851652 0.004493177 0.002559901 -0.004786720 0.004315885 0.004346397 -0.003415952 0.003842225 0.008475484 -0.002308965 -0.001320176 -0.006283027 -0.004083520 -0.001571328 -0.006442314 -0.002512189 -0.001200955 -0.006055055 0.007071650 0.001521325 -0.000481131 0.006250100 0.001435847 -0.000323053 0.005814520 0.001176103 0.003330042 0.000913770 -0.001811624 0.001124328 -0.003862345 0.006718869 0.004278954 0.000932641 -0.004413149 0.000563700 0.002534429 -0.002060049 0.002891915 -0.001303998 0.000839482 -0.001927192 -0.000219661 0.002184331 -0.000807018 -0.000320065 -0.002412465 0.002417240 -0.000264985 -0.002535188 0.002326166 0.001541945 0.002290352 -0.000302329 -0.000068805 0.000279590 -0.002794691 0.001897915 0.000142282 0.001311988 0.000147382 -0.001972687 -0.001182100 0.023207840 0.008075609 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -998.330274086318 -998.330283113098 -0.000009026780 -998.330282740716 0.000000372383 -998.330283199149 -0.000000458433 -998.330283206463 -0.000000007314 -998.330283209609 -0.000000003146 -998.330283210219 -0.000000000611 -998.330283210266 -0.000000000046 -998.330283210286 -0.000000000020 -998.330283210 9 9.931842091500e+02 -6.382007785938e+03 2.349613983062e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825478. IVT= 274428 IEndB= 274428 NGot= 939524096 MDV= 49019559 LenX= 49019559 LenY= 48935018 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.902491 -14.274980 -14.144454 -10.092716 -10.091952 -10.085773 -10.084168 -10.064076 -10.050697 -10.040153 -10.019203 -10.016891 -10.013005 -10.011165 -10.000748 -10.000674 -10.000110 -9.998883 -9.998542 -9.998367 -9.992787 -9.991427 -9.990789 -9.990175 -1.077441 -1.073640 -0.921693 -0.873762 -0.868438 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1.035330 1.050383 1.059352 1.067906 1.070806 1.094840 1.111756 1.120279 1.122825 1.124449 1.142512 1.164864 1.167058 1.193760 1.220752 1.228195 1.254081 1.263635 1.348886 1.383350 1.404327 1.409315 1.431873 1.608048 22.166961 22.322208 22.346177 22.400434 22.410632 22.423188 22.439047 22.469357 22.482475 22.487277 22.490619 22.498303 22.522842 22.555028 22.587007 22.598093 22.604884 22.635489 22.671209 22.686570 22.705496 31.296363 31.426926 41.397208 29.117270 22.050268 22.046076 15.956022 15.955904 15.955796 15.956775 15.958477 15.952412 15.956732 15.953414 15.954354 15.953334 15.954184 15.954050 15.953710 15.954931 15.954903 15.954713 15.955828 15.953875 15.954131 15.955344 15.955606 2.351363 1.874587 1.878745 1.575667 1.509616 1.527101 1.428957 1.426026 1.536311 1.601791 1.611923 1.635727 1.662827 1.656202 1.594577 1.544267 1.551844 1.506595 1.473859 1.499395 1.217685 1.199820 1.268766 1.332947 1.486478 1.030977 1.384969 1.056805 1.316027 1.247110 1.198749 1.306291 1.279064 1.262251 1.203366 1.168223 1.182040 1.401646 1.377229 1.448921 1.438112 1.318400 1.272827 1.257438 1.323358 1.386083 1.246925 1.434191 1.331476 1.274224 1.268383 1.462998 1.442758 1.408934 1.424209 1.074502 1.551149 2.122084 1.157669 1.275457 1.664653 1.371424 1.434780 1.713737 1.509265 1.550624 1.445128 1.838037 2.321965 1.677522 1.711802 1.666094 1.591123 1.735244 1.305511 1.471570 1.234489 1.368852 1.207602 1.132520 1.098300 1.566421 1.380623 1.542837 1.340665 1.617043 1.331393 1.357353 1.287995 1.190367 1.226576 1.306095 1.277231 1.237956 1.174628 1.217123 1.223063 1.397380 1.629443 1.428644 1.551623 1.423366 1.497707 1.528987 1.422177 1.587308 1.295553 1.447001 1.291689 1.335090 1.151635 1.234723 1.463834 1.294640 1.484345 1.553622 1.428327 1.340094 1.363992 1.733406 1.406717 1.507906 1.286857 1.441751 1.557327 1.837205 1.282594 1.797370 1.592573 1.660195 1.786989 1.530535 1.813763 1.546869 2.020111 2.002046 1.995285 1.654644 1.731311 1.490767 1.591191 1.716171 1.792112 1.705556 1.697871 1.796767 1.947400 1.783533 1.972336 1.847393 1.654802 1.761917 1.863795 1.820317 2.082361 2.000410 1.630841 2.033788 1.977206 2.066609 1.951312 1.926643 2.142193 2.083877 2.024882 2.146355 2.118643 2.023473 2.104322 2.180521 2.276642 2.384979 1.894986 1.992785 2.913174 2.446078 2.649380 2.279317 1.944409 2.546264 2.256926 2.242361 2.106653 2.567770 2.540265 2.550976 2.431077 2.232674 2.277240 2.559418 2.693098 2.689460 2.620220 2.772903 2.940062 2.747070 3.005035 2.923572 2.905620 2.994240 2.962371 2.863985 2.985500 2.856660 2.855101 2.836151 2.767199 2.915684 2.859957 2.929951 2.685181 2.892730 2.956531 2.753667 2.731645 2.758950 2.688475 2.748046 2.691418 2.728908 2.593058 2.683865 2.741566 2.807012 2.600212 2.881221 2.664999 2.944218 2.652309 2.712566 2.844583 3.122413 2.786537 2.934022 2.938791 2.931121 2.847757 3.201704 3.805621 3.521476 3.572022 5.155265 57.415875 57.388438 57.406347 57.405007 57.408495 57.397933 57.398395 57.400710 57.405364 57.403282 57.407575 57.404471 57.377044 57.409631 57.399343 57.395511 57.387894 57.404792 57.394067 57.381768 57.386016 80.069767 80.066574 105.845879 9.931842091500D+02 PT26107.800S 2017-11-17T21:18:22.000+01:00 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 O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.234204 -0.084649 0.013605 -0.336885 -0.423218 -0.590210 -0.579525 -0.576624 -0.331597 -0.306572 0.294033 0.297693 0.318438 0.339557 -0.423004 -0.398396 -0.394596 -0.365336 -0.404047 -0.407665 -0.229870 -0.236216 -0.233119 -0.232092 0.272101 0.304066 0.257288 0.217425 0.298730 0.257687 0.300646 0.269414 0.284734 0.267813 0.271425 0.270658 0.269261 0.241143 0.247692 0.230377 0.228860 0.261431 0.253933 0.261732 0.261343 0.249601 0.249618 0.248746 0.248775 1.00000 -10.08577 -10.08417 -10.06408 -10.05070 -10.04015 -10.01920 -10.01689 -10.01301 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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 O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.227804 -0.115745 -0.066456 -0.350755 -0.412158 -0.550336 -0.546637 -0.550929 -0.313387 -0.200430 0.219868 0.270961 0.385109 0.399541 -0.432815 -0.415852 -0.377328 -0.331628 -0.413352 -0.408597 -0.247323 -0.246078 -0.239880 -0.235000 0.258125 0.322911 0.240351 0.231210 0.300627 0.251453 0.260700 0.259996 0.280110 0.263249 0.259001 0.265431 0.278873 0.221171 0.246529 0.224800 0.225352 0.263903 0.257207 0.254723 0.251289 0.247579 0.246589 0.247955 0.247874 1.00000 -5.17622718e+00 1.69550118e+00 2.46948638e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -13.1567 4.3095 6.2768 15.2009 -79.7463 -107.6052 -99.8795 -21.8232 -18.4135 13.0232 15.9974 -11.8616 -4.1358 -21.8232 -18.4135 13.0232 -57.8572 36.2385 88.9886 35.5325 125.5026 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-0.000003819 -0.000001169 0.000000427 0.000001445 -0.000003543 0.000003447 0.000003128 0.000000148 0.000000912 0.000000017 -0.000005400 0.000002279 -0.000002251 -0.000000795 -0.000000003 296.2374999999998 AuxInfo=1/0/N:6,7,8,23,24,21,22,5,19,20,17,18,15,16,4,9,13,14,11,12,10,3,2,1/E:(1,2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.2,23.4/rA:49ON4N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s2;s2;s2;s1s5;s3;s10;s10;s11;s12;s13;s14s15;s11;s12;s13;s14;s17;s18;s19s21;s20s22;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000212989 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C21H25N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2374999999998 1 1 AuxInfo=1/0/N:6,7,8,23,24,21,22,5,19,20,17,18,15,16,4,9,13,14,11,12,10,3,2,1/E:(1,2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.2,23.4/rA:49ON4N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s2;s2;s2;s1s5;s3;s10;s10;s11;s12;s13;s14s15;s11;s12;s13;s14;s17;s18;s19s21;s20s22;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2512.inp" -scrdir="/scratch/" chk=000212989-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 000212989 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000244 0.000062 0.086934 0.024633 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.266071e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2040.8793415144 290 676 290 86 86 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 0 296.2374999999998 AuxInfo=1/0/N:6,7,8,23,24,21,22,5,19,20,17,18,15,16,4,9,13,14,11,12,10,3,2,1/E:(1,2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.2,23.4/rA:49ON4N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s2;s2;s2;s1s5;s3;s10;s10;s11;s12;s13;s14s15;s11;s12;s13;s14;s17;s18;s19s21;s20s22;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.385287 0.000000 1.477511 3.935195 0.000000 3.264653 1.553129 2.995866 0.000000 2.515604 2.619896 2.981504 1.543337 0.000000 4.246239 1.530235 3.684741 2.532126 3.155091 0.000000 5.435132 1.528556 4.667846 2.487159 3.911465 2.480521 0.000000 5.307624 1.524155 5.184234 2.536342 3.067400 2.501866 2.490693 0.000000 1.475156 3.909814 2.390868 2.544050 1.550754 4.262511 4.997537 4.588121 0.000000 2.346931 4.763120 1.328796 4.125415 4.132091 4.122296 5.407843 6.060206 3.593670 0.000000 3.694853 4.986385 2.343803 4.602907 5.056783 4.310860 5.225987 6.434300 4.727191 1.495229 0.000000 2.796194 5.881259 2.512205 5.278159 4.928822 5.057775 6.705020 7.023298 4.255359 1.488973 2.607682 0.000000 4.798301 5.387118 3.534464 5.395267 5.919559 4.405321 5.529852 6.782938 5.845065 2.565323 1.434791 3.246494 0.000000 3.976091 6.417353 3.675287 6.121208 5.792026 5.306541 7.249777 7.482218 5.382111 2.554655 3.231345 1.434101 3.233950 0.000000 5.107717 5.734959 4.135945 5.921323 6.204786 4.463608 6.120707 6.950925 6.246496 3.070906 2.570247 3.200719 1.465721 2.570016 0.000000 4.794934 6.167113 4.184708 6.211612 6.150611 4.860598 6.839726 7.247533 6.064028 3.063920 3.186636 2.573152 2.566437 1.465867 1.375175 0.000000 4.251944 5.305306 2.839330 4.762677 5.456847 4.988816 5.236398 6.813620 5.028479 2.502103 1.422047 3.731733 2.468736 4.560802 3.846101 4.585363 0.000000 2.842035 6.749672 3.103317 5.893033 5.285832 6.119300 7.659426 7.798554 4.264861 2.503333 3.727248 1.421186 4.567727 2.466376 4.593031 3.845797 4.559089 0.000000 6.033912 5.990509 4.658130 6.153134 6.934086 5.118895 5.772535 7.414596 6.949387 3.845621 2.454413 4.626484 1.428773 4.587144 2.471074 3.765548 2.807521 5.888186 0.000000 4.847931 7.629575 4.864432 7.300560 6.758228 6.501796 8.569346 8.568432 6.255599 3.838586 4.606280 2.455722 4.576910 1.427824 3.757318 2.463794 5.877707 2.809167 5.861324 0.000000 5.618914 5.948947 4.173471 5.639130 6.564443 5.651653 5.535407 7.470711 6.295493 3.811271 2.467844 4.971242 2.862597 5.587408 4.325361 5.336830 1.409185 5.871425 2.440684 6.903869 0.000000 4.009805 7.925057 4.462823 7.129425 6.363240 7.191338 8.922897 8.866826 5.363487 3.808398 4.951631 2.463879 5.577306 2.855587 5.330755 4.317355 5.857638 1.407624 6.897321 2.438583 7.108785 0.000000 6.385810 6.260468 4.925888 6.274647 7.227744 5.702198 5.789486 7.745749 7.153969 4.337286 2.846178 5.336796 2.478037 5.597919 3.783118 5.001537 2.441355 6.440807 1.405969 6.897256 1.416690 7.565755 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2.140335 3.973012 4.980255 4.547985 5.651933 5.188795 5.680951 5.487150 5.653147 5.013377 6.764323 6.076746 6.779716 5.963913 7.269021 6.433883 3.094887 2.706656 1.782050 0.000000 3.888143 2.155532 3.008179 2.704143 3.430438 1.100326 2.733772 3.451435 4.185209 3.256945 3.247755 4.313767 3.346609 4.608524 3.586684 4.136967 3.948298 5.469501 4.077162 5.913384 4.608597 6.610513 4.657422 6.796271 3.658685 2.369556 4.356944 3.140289 0.000000 5.322809 2.151671 4.705859 3.478887 4.172728 1.101089 2.666551 2.748617 5.352632 4.995044 4.984806 5.874847 4.795949 5.922127 4.722644 5.236360 5.669895 7.027594 5.308753 7.089659 6.132024 8.042804 5.958344 8.064208 4.258282 3.650302 4.788188 3.740999 1.808785 0.000000 3.885156 2.163761 3.672567 2.815714 2.855806 1.098589 3.441626 2.713982 3.958655 4.086871 4.606320 4.750541 4.746419 4.927577 4.554972 4.633887 5.470306 5.711326 5.679805 5.970758 6.311983 6.651856 6.397541 6.757869 3.822397 3.081053 3.546378 2.125528 1.794736 1.797909 0.000000 6.298045 2.158648 5.509318 3.453536 4.753909 2.700547 1.100910 2.723963 5.942720 6.096712 5.807197 7.326520 5.856473 7.690927 6.306325 7.093202 5.918410 8.386199 5.967318 8.995717 6.068510 9.598791 6.083527 9.868379 3.622577 3.685826 5.167196 4.877439 3.088863 2.414949 3.692800 0.000000 5.192066 2.152121 4.179704 2.686670 4.166800 2.702574 1.100540 3.442850 4.968157 4.798082 4.395230 6.181220 4.721308 6.766101 5.504740 6.345442 4.262783 7.176446 4.852597 8.144784 4.458384 8.487031 4.744385 8.913913 2.894301 2.422453 4.822452 4.489325 2.491006 3.000953 3.723672 1.802533 0.000000 5.875825 2.156664 5.219284 2.710688 4.142624 3.440320 1.100641 2.715360 5.198246 6.116814 5.988423 7.452851 6.441856 8.125461 7.127481 7.822839 5.812420 8.285820 6.651948 9.435466 6.091103 9.580286 6.501678 10.097364 2.343478 3.074561 4.388421 4.664547 3.734147 3.679236 4.286257 1.801611 1.801299 0.000000 6.195574 2.153034 5.957645 3.487412 4.092897 2.727557 2.710216 1.101189 5.607570 6.688447 6.918001 7.628574 7.056287 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4.801392 4.706801 7.035215 6.950429 5.999646 5.898162 7.019933 6.921291 2.825187 2.540631 2.702397 3.066704 4.600361 5.860742 4.699879 6.046785 4.873068 5.041965 6.027200 5.002155 4.854047 0.000000 2.031297 4.774749 3.300313 3.478883 2.190988 5.107798 5.959740 5.209869 1.102293 4.364704 5.634006 4.730798 6.741028 5.822352 7.018608 6.656897 5.995500 4.463620 7.917275 6.484695 7.305393 5.349111 8.172708 6.298026 3.868811 3.659294 2.394493 2.592943 5.132044 6.172331 4.631977 6.874639 6.018616 6.107723 6.242294 5.366104 4.698265 1.799470 0.000000 6.094585 6.127316 5.106358 6.553244 6.941365 4.774276 6.386769 7.268734 7.151642 4.125400 3.486488 4.277982 2.165317 3.500603 1.098781 2.103602 4.626107 5.663688 2.606762 4.518682 4.843725 6.322706 4.009232 5.841503 7.525779 5.899083 7.969364 6.371345 3.995765 4.780655 4.943898 6.386589 5.809900 7.441959 7.277113 8.206254 7.374161 7.621272 7.943485 0.000000 5.644305 6.800020 5.172053 6.992253 6.855774 5.389326 7.522460 7.741534 6.877215 4.115886 4.264775 3.484288 3.497811 2.162947 2.102295 1.098691 5.656983 4.621712 4.530467 2.596476 6.331261 4.833405 5.854854 3.998991 8.072091 6.471510 7.822887 6.072141 4.812540 5.613029 5.062717 7.659179 7.117333 8.544347 7.888122 8.732349 7.508107 7.576896 7.392948 2.338015 0.000000 3.889885 5.422265 2.640197 4.585797 5.183445 5.350190 5.424848 6.881814 4.531017 2.673593 2.168561 3.896834 3.451701 4.986479 4.731666 5.279182 1.094367 4.419013 3.901832 6.224463 2.176447 5.767327 3.436836 6.557109 4.991758 3.499429 6.155222 5.548508 4.408762 6.160418 5.764987 6.254416 4.515370 5.833689 7.551417 7.193430 7.167717 4.120826 5.451204 5.595613 6.374379 0.000000 2.502426 6.690297 2.898884 5.625197 5.014630 6.301765 7.555166 7.744208 3.766198 2.690978 3.918981 2.174366 5.015933 3.453446 5.302066 4.739071 4.447186 1.093104 6.258027 3.902106 5.807755 2.168233 6.596554 3.432078 6.325661 4.980405 5.850729 4.964132 5.669384 7.292704 5.963094 8.387844 7.066561 8.054381 8.566350 8.217511 7.426569 4.018168 3.928037 6.396777 5.595594 4.048306 0.000000 6.918974 6.580619 5.597092 6.940031 7.719891 5.576056 6.327014 7.921007 7.849482 4.732891 3.444677 5.346309 2.176542 5.038735 2.644230 3.971482 3.903748 6.658461 1.096275 6.205826 3.433225 7.548009 2.168217 7.355841 7.699791 6.098714 8.770840 7.450321 4.623849 5.569942 6.127264 6.344583 5.479842 7.263151 7.937262 8.680195 8.306087 8.009592 8.801022 2.318656 4.506608 4.998036 7.139974 0.000000 5.813933 8.210964 5.780369 8.051025 7.541479 6.959143 9.135783 9.089043 7.182356 4.723581 5.323864 3.445645 5.024526 2.176559 3.957580 2.634545 6.646907 3.905285 6.204134 1.096120 7.554363 3.431938 7.362319 2.168294 9.112104 7.540167 8.439308 6.768335 6.419507 7.407826 6.411652 9.451038 8.740195 10.062026 9.420976 10.012007 8.658807 7.924215 7.414257 4.487197 2.304744 7.106893 4.998217 6.363781 0.000000 6.259593 6.510464 4.863331 6.110118 7.116452 6.423366 5.937466 8.011426 6.791266 4.676844 3.456921 5.864168 3.957239 6.588689 5.419650 6.414988 2.175590 6.624524 3.435312 7.879229 1.094880 7.881634 2.184829 8.449106 6.364498 5.063851 8.058498 7.469534 5.436637 6.910124 7.139252 6.513223 4.847509 6.327382 8.441320 8.291421 8.563095 6.329740 7.796301 5.915839 7.418535 2.509874 6.419959 4.340561 8.569651 0.000000 4.530458 8.687344 5.165543 7.765741 6.894960 8.069806 9.712429 9.576951 5.749001 4.675150 5.845914 3.452349 6.579050 3.950151 6.408976 5.411443 6.611766 2.172295 7.872292 3.432828 7.882315 1.094657 8.447791 2.183382 8.549039 7.248288 7.611398 6.579418 7.526794 8.967983 7.503535 10.446687 9.295146 10.295377 10.332500 10.154658 9.065141 6.216278 5.564978 7.409649 5.904859 6.379921 2.496092 8.562185 4.339159 8.570664 0.000000 7.454224 7.007828 5.986074 7.125518 8.179043 6.499540 6.349986 8.460111 8.164314 5.432019 3.941060 6.411883 3.465084 6.606037 4.642370 5.915600 3.436349 7.509164 2.171776 7.870866 2.183952 8.607703 1.094928 8.775085 7.587990 6.167327 9.183078 8.246310 5.507663 6.630875 7.271278 6.533576 5.304644 7.012766 8.594942 8.958957 9.046284 7.980759 9.201248 4.674270 6.686903 4.346734 7.658630 2.495472 8.268790 2.521903 9.483441 0.000000 5.853099 9.306775 6.262937 8.762800 7.951707 8.323329 10.364129 10.135415 7.188517 5.427576 6.388261 3.940343 6.590694 3.462284 5.904111 4.634317 7.494209 3.436268 7.862494 2.171540 8.609103 2.183394 8.774582 1.094733 9.721587 8.278954 8.728935 7.323782 7.815102 9.001286 7.669137 10.883873 9.980550 11.139435 10.681148 10.916887 9.577124 7.872174 7.114722 6.670171 4.663942 7.617952 4.338910 8.259996 2.497075 9.484971 2.520108 9.753594 0.000000 C21H25N2O(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 0 296.2374999999998 AuxInfo=1/0/N:6,7,8,23,24,21,22,5,19,20,17,18,15,16,4,9,13,14,11,12,10,3,2,1/E:(1,2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(17,18)(19,20)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.3,22.2,23.4/rA:49ON4N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s2;s2;s2;s1s5;s3;s10;s10;s11;s12;s13;s14s15;s11;s12;s13;s14;s17;s18;s19s21;s20s22;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2838122 0.1885949 0.1439691 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= 18915 NPrTT= 95845 LenC2= 16735 LenP2D= 51925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 2.77D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 284 284 284 284 284 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -998.006360237112 -998.071126060623 -0.064765823511 -998.251570741069 -0.180444680446 -997.671057366952 0.580513374116 -998.265596696895 -0.594539329943 -998.326824452312 -0.061227755417 -998.329532320900 -0.002707868588 -998.330174835845 -0.000642514945 -998.330182421787 -0.000007585943 -998.330195999713 -0.000013577926 -998.330277639423 -0.000081639710 -998.330278314154 -0.000000674730 -998.330277979864 0.000000334289 -998.330278486350 -0.000000506486 -998.330278506602 -0.000000020252 -998.330278507882 -0.000000001280 -998.330278508227 -0.000000000345 -998.330278508270 -0.000000000042 -998.330278508 18 9.931841017782e+02 -6.382007513100e+03 2.349613791299e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825962. IVT= 274912 IEndB= 274912 NGot= 939524096 MDV= 49019075 LenX= 49019075 LenY= 48934534 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= 42195 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= 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= 939523312 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902565366. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 6.65D+02 1.36D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 1.51D+02 1.60D+00. 147 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 5.33D-01 6.34D-02. 147 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 2.19D-04 9.87D-04. 82 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 3.04D-08 1.24D-05. 4 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 3.00D-12 1.37D-07. 3 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 1.56D-15 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 677 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.688 -49.119 295.705 35.697 8.934 215.857 428.414 -126.360 597.187 107.256 34.704 458.793 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6794.900S 2017-11-17T21:47:05.000+01:00 -18.90250 -14.27498 -14.14444 -10.09272 -10.09195 -10.08578 -10.08417 -10.06408 -10.05067 -10.04016 -10.01922 -10.01691 -10.01300 -10.01115 -10.00076 -10.00067 -10.00011 -9.99890 -9.99856 -9.99838 -9.99279 -9.99142 -9.99079 -9.99018 -1.07744 -1.07364 -0.92169 -0.87377 -0.86843 -0.85340 -0.82770 -0.82309 -0.81802 -0.78642 -0.77981 -0.76984 -0.76619 -0.74069 -0.71126 -0.68137 -0.67069 -0.66087 -0.63545 -0.62975 -0.62034 -0.61719 -0.60418 -0.59800 -0.59207 -0.56301 -0.56000 -0.54025 -0.53456 -0.53050 -0.52548 -0.52087 -0.51029 -0.50786 -0.50517 -0.50360 -0.50175 -0.49839 -0.48560 -0.48170 -0.47916 -0.47471 -0.46706 -0.46412 -0.46134 -0.44719 -0.43844 -0.42893 -0.42797 -0.41853 -0.41511 -0.40053 -0.39603 -0.39474 -0.38367 -0.36624 -0.34038 -0.33055 -0.32735 -0.31287 -0.30088 -0.27909 -0.17099 -0.17001 -0.12886 -0.12633 -0.11910 -0.10177 -0.08163 -0.07779 -0.07491 -0.07147 -0.07026 -0.06078 -0.04300 -0.02922 -0.02614 -0.01642 -0.00920 -0.00361 0.00168 0.00826 0.01113 0.01517 0.01906 0.02131 0.02389 0.03132 0.03422 0.03875 0.04280 0.04854 0.05005 0.05327 0.05945 0.06192 0.06835 0.06945 0.07816 0.08488 0.09948 0.10093 0.10464 0.10937 0.11317 0.11791 0.12405 0.12881 0.12983 0.13897 0.14186 0.14544 0.14740 0.15219 0.15804 0.16296 0.17222 0.17435 0.17706 0.18289 0.18922 0.19729 0.20125 0.20419 0.20947 0.21364 0.21543 0.22784 0.22908 0.23815 0.24348 0.24703 0.25020 0.25098 0.25306 0.26303 0.26899 0.27376 0.27853 0.28008 0.28410 0.28503 0.29081 0.29564 0.30149 0.30511 0.30882 0.31558 0.32217 0.32467 0.32708 0.33033 0.33667 0.34208 0.34697 0.35079 0.35768 0.36946 0.37264 0.37643 0.38486 0.40267 0.40958 0.43035 0.43412 0.44810 0.45575 0.46755 0.47931 0.48637 0.49490 0.49655 0.50034 0.51977 0.52990 0.54033 0.54862 0.55199 0.56623 0.58056 0.59661 0.60722 0.61736 0.62820 0.63191 0.64854 0.67278 0.69809 0.70485 0.71032 0.74202 0.75822 0.76663 0.77082 0.78159 0.79719 0.80558 0.83386 0.84586 0.84982 0.85663 0.86324 0.86406 0.87629 0.88103 0.89215 0.90476 0.92059 0.92736 0.93488 0.94270 0.94646 0.95422 0.96851 0.99156 0.99561 0.99846 1.01988 1.03533 1.05037 1.05936 1.06790 1.07080 1.09483 1.11176 1.12028 1.12284 1.12449 1.14250 1.16486 1.16706 1.19379 1.22074 1.22819 1.25408 1.26364 1.34887 1.38336 1.40433 1.40932 1.43189 1.60807 22.16696 22.32220 22.34617 22.40043 22.41063 22.42319 22.43905 22.46935 22.48247 22.48728 22.49061 22.49830 22.52284 22.55504 22.58700 22.59809 22.60488 22.63549 22.67121 22.68656 22.70550 31.29636 31.42694 41.39720 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 O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.227813 -0.115831 -0.066658 -0.350546 -0.412439 -0.550214 -0.546573 -0.551023 -0.313332 -0.199790 0.219258 0.270958 0.385164 0.399523 -0.432833 -0.416011 -0.376997 -0.331579 -0.413325 -0.408617 -0.247342 -0.245998 -0.239890 -0.235007 0.258061 0.322905 0.240391 0.231253 0.300573 0.251431 0.260697 0.259987 0.280077 0.263240 0.259027 0.265448 0.278904 0.221173 0.246529 0.224804 0.225365 0.263837 0.257230 0.254714 0.251276 0.247613 0.246546 0.247963 0.247869 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 O N N C C C C C C C C C C C C C C C C C C C C C -0.227813 -0.115831 -0.066658 0.230420 0.059205 0.262487 0.256732 0.252356 0.154370 -0.199790 0.219258 0.270958 0.385164 0.399523 -0.208029 -0.190646 -0.113160 -0.074348 -0.158611 -0.157341 0.000272 0.000548 0.008073 0.012862 1.00000 -5.16610660e+00 -6.64618431e-01 1.23965582e+00 2.51687505e+02 -4.91187422e+01 2.95705430e+02 3.56971356e+01 8.93428633e+00 2.15857389e+02 -11.2499 -8.3297 -2.8223 -0.0008 -0.0006 0.0004 6.5448 18.1470 35.0269 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 -9.7357 17.4879 35.0066 43.6365 54.2118 67.5828 102.0573 106.4361 136.3535 173.2143 178.7087 201.8686 221.0281 228.8840 254.8289 258.3175 282.3307 293.2928 302.1130 322.1198 343.1103 345.9394 353.0008 365.4597 388.4593 421.4629 432.1458 433.7357 456.8010 475.0794 482.2749 512.3277 532.6625 535.2307 585.5761 602.4598 635.5339 675.3903 687.0757 710.9818 718.7737 732.9698 751.6465 768.3424 777.9595 782.7270 791.7185 818.2020 828.4006 858.4382 869.2939 893.0303 895.5301 899.1790 925.1773 935.3436 947.4493 963.2687 967.4627 981.5302 992.4276 999.2127 1003.3622 1031.8020 1039.9107 1043.5987 1050.5855 1053.4219 1074.9763 1097.3619 1114.5622 1117.9217 1122.6762 1166.1898 1176.4317 1181.2411 1184.6260 1186.0627 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