Gaussian 09 GINC-KIMIK2034 CBGUSER 000296829 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 304.2561999999998 0 1 AuxInfo=1/0/N:25,21,22,23,24,17,18,19,20,15,16,11,12,13,14,8,4,10,7,9,5,6,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,22.3/rA:47OCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s4;s3;s2;s5s6;s3;s6;s7;s7;s9;s9;s10;s10;s11;s12;s13;s14;s17s18;s19s20;s15;s16;s23s24;s2;s3;s4;s4;s5;s8;s11;s12;s13;s14;s1;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22406.inp" -scrdir="/scratch/" chk=000296829.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 000296829 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 5 36 3 4 7 26 6 9 27 5 28 29 8 30 8 10 11 12 31 13 14 15 16 17 32 18 33 19 34 20 35 23 37 24 38 21 39 21 40 22 41 22 42 43 44 25 45 25 46 47 1.4473 0.9731 1.5555 1.537 1.5166 1.1254 1.515 1.518 1.1251 1.5326 1.1119 1.1073 1.5034 1.1169 1.338 1.4852 1.4019 1.4053 1.0889 1.4029 1.4032 1.4023 1.403 1.398 1.089 1.3967 1.0887 1.3979 1.0885 1.3967 1.0917 1.3975 1.0901 1.3974 1.0882 1.3976 1.0887 1.3986 1.0888 1.3981 1.0887 1.3988 1.0889 1.0876 1.0877 1.3986 1.0889 1.3988 1.0887 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 3 3 4 4 7 2 2 2 6 6 9 2 2 2 5 5 28 1 1 1 4 4 8 3 3 8 2 2 11 5 5 6 3 3 13 6 6 15 7 7 17 7 7 18 9 9 19 9 9 20 10 10 23 10 10 24 11 11 21 12 12 21 13 13 22 14 14 22 17 17 18 19 19 20 15 15 25 16 16 25 23 23 24 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 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 25 25 25 36 4 7 26 7 26 26 6 9 27 9 27 27 5 28 29 28 29 29 4 8 30 8 30 30 8 10 10 11 12 12 6 31 31 13 14 14 15 16 16 17 32 32 18 33 33 19 34 34 20 35 35 23 37 37 24 38 38 21 39 39 21 40 40 22 41 41 22 42 42 18 43 43 20 44 44 25 45 45 25 46 46 24 47 47 111.2753 112.3474 112.4176 106.4921 110.7252 106.793 107.7016 113.7014 109.5416 107.4279 109.997 107.2521 108.7628 112.8426 109.8949 110.4526 108.4851 109.6294 105.2394 103.3747 110.7468 106.8321 113.971 111.4927 110.0236 123.7241 115.0734 121.198 122.3373 118.5689 119.0902 123.0391 115.3646 121.5861 119.5372 120.9439 119.5162 120.2953 119.7256 119.9791 120.3593 120.2026 119.438 120.4288 120.0671 119.504 120.1049 120.2378 119.6571 120.1724 119.7521 120.0754 119.8566 119.8514 120.2897 119.8608 120.05 120.0891 120.3081 119.7617 119.9301 120.1958 119.8512 119.953 120.2451 119.7842 119.9707 120.2084 119.8187 119.9729 119.6176 120.2236 120.1588 119.753 120.1284 120.1186 120.1926 119.8056 120.0016 120.1732 119.8573 119.9694 119.9373 120.0352 120.0274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 36 4 4 4 7 7 7 26 26 26 3 3 3 7 7 7 26 26 26 3 3 4 4 26 26 2 2 9 9 27 27 2 2 6 6 27 27 2 2 2 28 28 28 29 29 29 1 1 4 4 30 30 3 3 10 10 3 3 8 8 2 2 12 12 2 2 11 11 3 3 14 14 3 3 13 13 6 6 16 16 6 6 15 15 7 7 32 32 7 7 33 33 9 9 34 34 9 9 35 35 10 10 37 37 10 10 38 38 11 11 39 39 12 12 40 40 13 13 41 41 14 14 42 42 15 15 45 45 16 16 46 46 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 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 6 6 6 6 6 6 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 4 8 30 6 9 27 6 9 27 6 9 27 5 28 29 5 28 29 5 28 29 11 12 11 12 11 12 8 10 8 10 8 10 13 14 13 14 13 14 1 8 30 1 8 30 1 8 30 6 31 6 31 6 31 5 31 5 31 15 16 15 16 17 32 17 32 18 33 18 33 19 34 19 34 20 35 20 35 23 37 23 37 24 38 24 38 21 39 21 39 21 40 21 40 22 41 22 41 22 42 22 42 25 45 25 45 25 46 25 46 18 43 18 43 17 43 17 43 20 44 20 44 19 44 19 44 24 47 24 47 23 47 23 47 -163.8567 -41.4026 78.4083 37.3219 -86.1904 155.8304 -88.3746 148.1132 30.1339 153.9046 30.3924 -87.5869 -52.2735 68.946 -175.3764 74.3387 -164.4418 -48.7641 -168.6757 -47.4562 68.2214 44.7897 -135.9133 -81.7836 97.5134 161.7915 -18.9114 -12.8759 166.3577 110.388 -70.3784 -131.4852 47.7483 -104.2049 75.2024 130.1283 -50.4644 12.9386 -167.6541 161.8209 41.5427 -83.7537 39.8043 -80.4738 154.2297 -74.6197 165.1021 39.8057 -132.7977 48.3528 -16.7493 164.4012 109.3225 -69.527 2.3017 -178.9188 -176.8867 1.8928 90.1338 -89.7973 -90.6114 89.4574 179.461 -0.3976 0.1675 -179.6911 -179.4317 0.4617 -0.1114 179.782 179.3599 -0.8271 -0.0559 179.757 -179.3207 0.6293 0.0867 -179.9633 179.9152 -0.6262 -0.1538 179.3048 -179.891 0.0928 0.1776 -179.8386 -0.0948 179.9962 179.7648 -0.1442 -0.0181 179.9754 -179.912 0.0814 -0.0114 179.9193 -179.8254 0.1053 -0.0503 179.8969 179.9998 -0.0529 0.0196 179.8926 -179.4366 0.4364 -0.0673 179.9692 179.949 -0.0145 -0.0362 -179.9805 179.8727 -0.0717 0.0923 -179.9633 -179.9011 0.0433 0.0482 -179.9815 -179.8824 0.0879 -0.0173 -179.9876 -179.9645 0.0652 0.0909 -179.9996 -179.7819 0.1276 -0.0669 -179.9764 179.8966 -0.0129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 279 282 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 47 47 47 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= 96732 LenC2= 16830 LenP2D= 53172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 7.47D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 279 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00254 0.00339 0.00449 0.00528 0.00692 0.00903 0.01245 0.01360 0.01534 0.01631 0.01807 0.01901 0.02026 0.02058 0.02077 0.02081 0.02087 0.02095 0.02102 0.02105 0.02108 0.02110 0.02111 0.02112 0.02112 0.02113 0.02115 0.02115 0.02117 0.02118 0.02120 0.02121 0.02128 0.02180 0.02230 0.02391 0.03323 0.03525 0.04546 0.04870 0.05013 0.05248 0.05592 0.06008 0.06193 0.06343 0.07541 0.08022 0.09041 0.12836 0.14919 0.15414 0.15883 0.15989 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16004 0.16009 0.16022 0.16052 0.16144 0.16575 0.17471 0.19178 0.20166 0.21950 0.21998 0.22000 0.22003 0.22005 0.22028 0.22312 0.23523 0.23596 0.23663 0.24370 0.25291 0.26506 0.27358 0.27662 0.28350 0.29865 0.30938 0.31108 0.31260 0.31605 0.31852 0.31924 0.32832 0.32894 0.33442 0.34682 0.34708 0.34901 0.34945 0.34947 0.34952 0.34959 0.34962 0.34966 0.34975 0.35003 0.35041 0.35082 0.35089 0.35183 0.35524 0.37131 0.38730 0.41532 0.41613 0.41681 0.41740 0.41946 0.42280 0.45066 0.45254 0.45533 0.45554 0.45670 0.45791 0.45891 0.45990 0.46065 0.46094 0.46688 0.48663 0.52203 0.56212 RFO step: Lambda=-7.03930715D-08. 1 2 0.00068049 0.00000026 0.00000013 0.00000006 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 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 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 2.81205 1.87428 2.96765 2.93531 2.90173 2.09328 2.89685 2.90740 2.09525 2.89408 2.08892 2.08643 2.86004 2.10302 2.58233 2.82744 2.68180 2.68482 2.07932 2.68120 2.67878 2.69218 2.68873 2.67265 2.06929 2.66750 2.07464 2.66802 2.07493 2.67053 2.07162 2.66380 2.07091 2.66768 2.06986 2.66996 2.07154 2.67359 2.07126 2.67312 2.07126 2.67112 2.07125 2.07072 2.07085 2.67364 2.07115 2.67033 2.07085 2.07044 1.89806 1.92467 1.99943 1.85808 1.94846 1.86385 1.86082 1.97591 1.92515 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2.67062 2.07160 2.66379 2.07089 2.66773 2.06985 2.66996 2.07154 2.67360 2.07126 2.67318 2.07127 2.67107 2.07124 2.07072 2.07086 2.67368 2.07115 2.67031 2.07086 2.07044 1.89830 1.92451 1.99942 1.85809 1.94840 1.86393 1.86098 1.97594 1.92516 1.85181 1.95691 1.88945 1.85716 1.94312 1.91092 1.93207 1.88482 1.91415 1.87696 1.84631 1.93033 1.89663 1.95852 1.92395 1.90667 2.11341 2.06111 2.10866 2.15788 2.06498 2.06027 2.18204 2.01480 2.08585 2.08127 2.13254 2.06835 2.10544 2.12441 2.05334 2.10940 2.09429 2.07946 2.11728 2.07918 2.08670 2.11208 2.08267 2.08843 2.10603 2.08468 2.09240 2.11679 2.08228 2.08363 2.11490 2.09574 2.07249 2.10216 2.08757 2.09345 2.09506 2.09236 2.09574 2.09460 2.09363 2.09495 2.10054 2.08910 2.09354 2.08218 2.10101 2.09999 2.08476 2.09905 2.09936 2.09942 2.08945 2.09419 2.10114 2.08739 2.09465 2.08052 2.10125 2.10134 3.01119 -1.14731 0.94554 0.75005 -1.45874 2.81990 -1.46530 2.60909 0.60455 2.76565 0.55687 -1.44768 -1.05225 1.03059 3.09691 1.19121 -3.00913 -0.94281 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Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000011 0.003093 0.000680 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.127053e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 5 36 3 4 7 26 6 9 27 5 28 29 8 30 8 10 11 12 31 13 14 15 16 17 32 18 33 19 34 20 35 23 37 24 38 21 39 21 40 22 41 22 42 43 44 25 45 25 46 47 1.4881 0.9918 1.5704 1.5533 1.5355 1.1077 1.5329 1.5385 1.1088 1.5315 1.1054 1.1041 1.5135 1.1129 1.3665 1.4962 1.4191 1.4207 1.1003 1.4188 1.4175 1.4246 1.4228 1.4143 1.095 1.4116 1.0979 1.4119 1.098 1.4132 1.0963 1.4096 1.0959 1.4117 1.0953 1.4129 1.0962 1.4148 1.0961 1.4146 1.0961 1.4135 1.0961 1.0958 1.0958 1.4148 1.096 1.4131 1.0958 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 3 3 3 4 4 7 2 2 2 6 6 9 2 2 2 5 5 28 1 1 1 4 4 8 3 3 8 2 2 11 5 5 6 3 3 13 6 6 15 7 7 17 7 7 18 9 9 19 9 9 20 10 10 23 10 10 24 11 11 21 12 12 21 13 13 22 14 14 22 17 17 18 19 19 20 15 15 25 16 16 25 23 23 24 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 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 25 25 25 36 4 7 26 7 26 26 6 9 27 9 27 27 5 28 29 28 29 29 4 8 30 8 30 30 8 10 10 11 12 12 6 31 31 13 14 14 15 16 16 17 32 32 18 33 33 19 34 34 20 35 35 23 37 37 24 38 38 21 39 39 21 40 40 22 41 41 22 42 42 18 43 43 20 44 44 25 45 45 25 46 46 24 47 47 108.7508 110.2752 114.5587 106.4603 111.6386 106.791 106.617 113.2115 110.3032 106.1065 112.119 108.2543 106.4118 111.3338 109.4826 110.6973 107.9828 109.6756 107.5543 105.7844 110.5963 108.6727 112.2053 110.2461 109.244 121.0849 118.0925 120.8226 123.6431 118.3109 118.0435 125.031 115.4452 119.4951 119.2619 122.1739 118.5051 120.6327 121.7175 117.6497 120.8597 119.9911 119.1472 121.3133 119.126 119.5593 121.0152 119.3279 119.6567 120.6678 119.4435 119.8846 121.2815 119.3043 119.3863 121.1746 120.073 118.7491 120.4461 119.607 119.9468 120.0371 119.8833 120.078 120.0122 119.9517 120.0355 120.3523 119.6977 119.9499 119.2995 120.3792 120.3207 119.4468 120.2681 120.2842 120.2884 119.7161 119.9882 120.385 119.5976 120.0173 119.2062 120.39 120.3996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 36 36 4 4 4 7 7 7 26 26 26 3 3 3 7 7 7 26 26 26 3 3 4 4 26 26 2 2 9 9 27 27 2 2 6 6 27 27 2 2 2 28 28 28 29 29 29 1 1 4 4 30 30 3 3 10 10 3 3 8 8 2 2 12 12 2 2 11 11 3 3 14 14 3 3 13 13 6 6 16 16 6 6 15 15 7 7 32 32 7 7 33 33 9 9 34 34 9 9 35 35 10 10 37 37 10 10 38 38 11 11 39 39 12 12 40 40 13 13 41 41 14 14 42 42 15 15 45 45 16 16 46 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 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 6 6 6 6 6 6 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 4 8 30 6 9 27 6 9 27 6 9 27 5 28 29 5 28 29 5 28 29 11 12 11 12 11 12 8 10 8 10 8 10 13 14 13 14 13 14 1 8 30 1 8 30 1 8 30 6 31 6 31 6 31 5 31 5 31 15 16 15 16 17 32 17 32 18 33 18 33 19 34 19 34 20 35 20 35 23 37 23 37 24 38 24 38 21 39 21 39 21 40 21 40 22 41 22 41 22 42 22 42 25 45 25 45 25 46 25 46 18 43 18 43 17 43 17 43 20 44 20 44 19 44 19 44 24 47 24 47 23 47 23 172.5075 -65.7716 54.14 42.9533 -83.5945 161.5458 -83.9895 149.4627 34.6029 158.4382 31.8904 -82.9693 -60.2911 59.0328 177.4353 68.2607 -172.4153 -54.0129 -175.5678 -56.2439 62.1586 25.8332 -154.7531 -100.4064 79.0074 143.3161 -37.2701 -12.6565 167.3345 112.9236 -67.0854 -129.9983 49.9928 -85.7646 91.3954 147.0789 -35.7611 28.902 -153.9379 165.8928 45.2131 -76.7923 45.6796 -75.0001 162.9945 -71.2456 168.0747 46.0694 -132.1395 49.8275 -14.2822 167.6848 108.2924 -69.7406 -2.3479 175.6114 177.6612 -4.3794 149.189 -30.9391 -30.8199 149.052 179.3736 -0.1177 -0.0416 -179.5329 -179.2007 1.2351 0.2464 -179.3179 177.0715 -3.0891 -0.1931 179.6463 -177.0126 3.7159 0.168 -179.1034 178.5508 -3.382 -1.3261 176.7411 -178.5701 0.7616 1.3054 -179.3629 -0.1968 179.8891 179.2988 -0.6153 -0.2134 -179.7606 179.3491 -0.1982 0.016 179.7474 -179.8229 -0.0915 0.0337 -179.8352 179.3019 -0.567 0.5065 179.5246 -177.5592 1.4589 -0.4675 179.5946 -179.8079 0.2541 0.2315 179.9437 -179.8547 -0.1425 -0.0291 -179.7414 179.5173 -0.195 0.1882 179.8267 -179.543 0.0955 -0.2131 -179.8516 179.6555 0.017 0.3738 179.6305 -178.6416 0.6151 -0.3933 -179.6499 179.5444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.2561999999998 AuxInfo=1/0/N:25,21,22,23,24,17,18,19,20,15,16,11,12,13,14,8,4,10,7,9,5,6,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,22.3/rA:47OCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s4;s3;s2;s5s6;s3;s6;s7;s7;s9;s9;s10;s10;s11;s12;s13;s14;s17s18;s19s20;s15;s16;s23s24;s2;s3;s4;s4;s5;s8;s11;s12;s13;s14;s1;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.721693 0.000000 4.158033 1.555538 0.000000 2.338807 1.537037 2.569112 0.000000 1.447338 2.557433 2.999209 1.532642 0.000000 3.562480 2.570869 1.514963 2.892289 2.498792 0.000000 4.492435 1.516554 2.553215 2.512417 3.169730 3.361939 0.000000 2.428296 2.913588 2.517177 2.545877 1.503408 1.338009 3.603460 0.000000 4.770639 2.510734 1.518023 3.287502 3.955096 2.484431 3.794232 3.477183 0.000000 4.794430 3.903029 2.531429 4.372247 3.868787 1.485241 4.550914 2.460692 3.106452 0.000000 4.725390 2.557307 3.038227 3.298667 3.312737 3.319993 1.401922 3.457087 4.509270 4.276728 0.000000 5.490629 2.512605 3.725460 3.394197 4.313999 4.725688 1.405307 4.956856 4.715823 5.895049 2.419911 0.000000 6.160808 3.459670 2.524304 4.508435 5.290422 3.632694 4.496271 4.775646 1.402858 3.897837 5.243532 5.181676 0.000000 4.342272 3.211404 2.542455 3.363274 3.955032 2.983020 4.683665 3.592528 1.403230 3.644641 5.436604 5.602384 2.424199 0.000000 5.358777 4.814507 3.375194 5.158044 4.726104 2.504730 5.713139 3.336597 3.328850 1.402293 5.609482 7.015032 3.976992 3.499152 0.000000 5.746412 4.630848 3.365207 5.273207 4.675583 2.498195 4.863766 3.320839 4.187764 1.403034 4.237362 6.164605 4.741948 4.951629 2.429229 0.000000 5.857841 3.835789 4.379878 4.534548 4.513893 4.652187 2.429218 4.731506 5.824622 5.455155 1.398041 2.791848 6.419331 6.810828 6.829531 5.147377 0.000000 6.489291 3.806073 4.881170 4.603821 5.291105 5.739050 2.431850 5.914869 5.985576 6.797001 2.794370 1.396714 6.369023 6.943198 8.022593 6.820677 2.416946 0.000000 7.009048 4.643289 3.812719 5.500067 6.341084 4.781664 5.784143 5.850555 2.426767 4.929491 6.612676 6.362665 1.397851 2.795353 4.656203 5.858547 7.795223 7.584474 0.000000 5.482600 4.460988 3.824224 4.609510 5.280219 4.309458 5.929805 4.933912 2.426905 4.732085 6.765612 6.708102 2.796389 1.396687 4.256451 6.028925 8.119073 8.070706 2.419164 0.000000 6.652547 4.327877 5.150295 5.076217 5.378572 5.713314 2.811911 5.826290 6.459881 6.614589 2.424860 2.423229 6.913834 7.468615 7.946041 6.388004 1.397617 1.398636 8.230043 8.699380 0.000000 6.725239 5.055621 4.323650 5.545359 6.340601 5.058662 6.400609 5.919722 2.805745 5.285490 7.274080 7.042288 2.424372 2.423475 4.781490 6.426018 8.553997 8.357652 1.398127 1.398771 9.039895 0.000000 6.662981 6.105065 4.609426 6.535110 6.043030 3.785403 6.887549 4.595789 4.513249 2.422972 6.650431 8.175319 4.869986 4.733842 1.397538 2.799109 7.757149 9.096791 5.392695 5.270731 8.915269 5.580653 0.000000 6.977434 5.961846 4.602317 6.626095 6.003610 3.781148 6.203483 4.584296 5.177668 2.423558 5.546078 7.460799 5.510886 5.886261 2.799507 1.397414 6.331540 8.060241 6.456742 6.779231 7.564283 7.037214 2.421833 0.000000 7.375115 6.593718 5.114648 7.167827 6.587050 4.284256 7.098595 5.106484 5.314732 2.799028 6.626102 8.372479 5.568485 5.798220 2.423885 2.423671 7.545422 9.115751 6.252691 6.457925 8.750114 6.669224 1.398614 1.398762 0.000000 4.443335 1.125398 2.163365 2.151401 3.489657 3.456524 2.145775 3.912981 2.495091 4.679538 3.430759 2.563976 3.146494 3.164989 5.413717 5.468300 4.561703 3.952038 4.160246 4.173495 4.773211 4.592768 6.682975 6.727286 7.256744 0.000000 5.134408 2.175720 1.125056 3.477445 3.852370 2.138188 2.572886 3.269977 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AuxInfo=1/0/N:25,21,22,23,24,17,18,19,20,15,16,11,12,13,14,8,4,10,7,9,5,6,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,22.3/rA:47OCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s4;s3;s2;s5s6;s3;s6;s7;s7;s9;s9;s10;s10;s11;s12;s13;s14;s17s18;s19s20;s15;s16;s23s24;s2;s3;s4;s4;s5;s8;s11;s12;s13;s14;s1;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.797294 0.000000 4.238160 1.570415 0.000000 2.408241 1.553301 2.563113 0.000000 1.488074 2.547357 3.028087 1.531479 0.000000 3.639220 2.591089 1.532948 2.909052 2.555830 0.000000 4.511290 1.535531 2.613150 2.555317 3.119068 3.381598 0.000000 2.467685 2.884707 2.525945 2.527439 1.513465 1.366511 3.528378 0.000000 4.891986 2.551473 1.538529 3.273981 4.015344 2.548154 3.876238 3.555332 0.000000 4.831236 3.962594 2.597830 4.393204 3.921767 1.496219 4.630757 2.490232 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0.000000 7.295795 5.924284 4.437248 6.691572 6.335682 3.846682 6.363300 4.914942 4.729599 2.469147 5.784584 7.729068 5.191089 5.205865 2.815353 1.411678 6.742401 8.474276 6.015683 6.027087 8.044823 6.399781 2.439186 0.000000 7.414056 6.744148 5.270703 7.248626 6.682726 4.358971 7.285914 5.181936 5.494452 2.862958 6.709719 8.693100 6.142921 5.645688 2.449597 2.451040 7.691114 9.475093 6.849736 6.405362 9.034284 6.974117 1.414831 1.413075 0.000000 4.539562 1.107715 2.163112 2.152646 3.476111 3.477028 2.134884 3.896614 2.540671 4.743203 3.390538 2.638051 2.927421 3.459052 5.923249 5.146441 4.548416 4.019316 4.013702 4.415881 4.806862 4.650249 7.155332 6.527316 7.423757 0.000000 5.207649 2.159087 1.108760 3.469976 3.881625 2.155011 2.639601 3.278525 2.135502 2.783024 2.753992 3.882841 2.614760 3.414410 4.188342 2.707352 4.023973 4.870526 4.012195 4.573363 4.933595 4.817455 5.170277 4.063741 5.129378 2.605873 0.000000 2.497868 2.186323 2.785366 1.105409 2.147713 3.133228 3.501893 2.878018 2.961959 4.495320 4.498414 4.194260 4.071375 2.838563 5.177267 5.485874 5.767034 5.531494 4.859969 3.882327 6.207724 4.785024 6.544995 6.793218 7.257635 2.451311 3.830881 0.000000 2.738785 2.200915 3.530645 1.104092 2.168658 3.970218 2.769541 3.467200 4.202065 5.463894 3.891988 2.990474 5.108486 4.480412 6.277869 6.358743 4.874810 4.187901 6.065848 5.545556 5.003363 6.258531 7.672856 7.740676 8.324928 2.508352 4.320137 1.782459 0.000000 2.124438 2.941429 3.632296 2.182541 1.112868 3.192872 2.938059 2.153905 4.840775 4.490993 3.120810 3.719535 6.013298 5.154430 5.088788 5.521814 4.000037 4.482745 7.193878 6.491360 4.607340 7.403533 6.429777 6.779381 7.177099 3.911838 4.270342 3.064826 2.429253 0.000000 2.727724 3.971373 3.526549 3.511367 2.220876 2.135107 4.467254 1.100328 4.486450 2.696159 4.238471 5.707143 5.837188 4.471693 2.703974 4.011830 5.329756 6.559699 6.906450 5.795424 6.403305 6.893511 3.989651 4.971776 4.971304 4.995678 4.172483 3.806721 4.358830 2.627707 0.000000 4.867784 2.836477 2.710166 3.700609 3.412578 2.647093 2.183262 2.959526 4.225246 3.368147 1.095023 3.433748 4.962805 5.218674 4.529251 3.570150 2.169779 3.916830 6.363861 6.565275 3.438402 7.059376 5.541805 4.790036 5.657802 3.756952 2.389846 4.543203 4.312555 3.164656 3.542079 0.000000 5.348506 2.712055 4.187069 3.237694 4.329308 5.215782 2.177655 5.227694 4.944012 6.570790 3.430350 1.097853 5.207276 5.829422 7.751671 6.951950 3.910635 2.174135 6.252955 6.780373 3.440074 6.971274 9.020894 8.344384 9.291077 2.430046 4.351785 3.979939 2.741127 4.167413 6.212325 4.344045 0.000000 6.726773 3.382872 2.736573 4.672133 5.617249 4.106129 4.143362 5.248720 2.178259 4.541097 4.729171 4.880953 1.098004 3.433153 5.806649 4.196005 5.830820 5.957391 2.175559 3.913646 6.377264 3.440668 6.609961 5.250518 6.381771 2.938992 2.378444 4.636877 5.351181 6.179180 6.212368 4.664062 4.910683 0.000000 3.759805 3.545046 2.798297 3.265358 3.522645 2.672028 4.982638 3.044148 2.176923 3.272677 5.570360 6.061070 3.432470 1.096252 3.615960 4.254899 6.979529 7.377043 3.919234 2.177766 7.779924 3.443578 4.768088 5.270266 5.496497 3.837991 3.774544 2.525706 4.241109 4.600321 3.679782 5.139745 6.035680 4.340433 0.000000 0.991827 4.550772 4.868411 3.277565 2.036407 4.013331 5.090788 2.696198 5.627656 5.028561 5.343390 5.881130 6.991950 5.325786 5.016687 6.372233 6.296530 6.757425 7.912386 6.483607 6.947420 7.695895 6.311495 7.436925 7.419640 5.391245 5.767344 3.458118 3.591315 2.347960 2.555104 5.121055 6.086293 7.477610 4.407149 0.000000 4.323815 5.203353 4.155657 4.969583 4.076769 2.744306 6.019465 2.725917 4.524981 2.181477 5.804022 7.371343 5.784883 4.159721 1.095879 3.431885 6.993259 8.341627 6.574201 5.197471 8.181713 6.327987 2.168875 3.910566 3.437437 6.039144 4.720485 4.852419 5.986227 4.755815 2.228677 4.910530 7.801090 6.347403 3.388885 4.228570 0.000000 6.398583 4.109686 2.737180 5.193180 5.176595 2.777400 4.433697 4.048863 3.301915 2.187698 3.995366 5.727261 3.637335 4.274029 3.437281 1.095325 5.027708 6.494518 4.776661 5.277209 6.201935 5.496078 3.912678 2.163327 3.433515 4.622298 2.039861 5.448495 6.152346 5.551126 4.541318 3.188058 6.327155 3.438278 4.556348 6.744620 4.349551 0.000000 6.659643 4.778231 5.070673 5.588060 5.293770 5.120269 3.452174 5.188842 6.547815 5.705896 2.175745 3.909018 7.050473 7.637341 6.753753 5.663139 1.096212 3.435696 8.457606 8.953630 2.178127 9.321830 7.590027 6.638134 7.543869 5.502819 4.566027 6.602476 5.813694 4.593656 5.567733 2.489247 5.006820 6.494018 7.587338 6.771542 7.139135 5.152136 0.000000 7.016085 4.714892 6.002638 5.296530 5.926115 6.819990 3.457196 6.747613 7.046304 8.032472 3.917979 2.176151 7.241349 8.078127 9.236044 8.236284 3.436119 1.096061 8.391757 9.125005 2.181142 9.270556 10.412576 9.537407 10.555558 4.710667 5.850816 6.233305 4.766901 5.330718 7.553621 5.012881 2.499282 6.691862 8.229051 7.523526 9.369744 7.523897 4.345605 0.000000 8.129980 5.357725 4.728693 6.270836 7.342373 5.912599 6.406290 7.006582 3.453555 6.163930 7.158302 6.993779 2.177136 3.919086 7.132463 5.873372 8.300095 8.160008 1.096065 3.437537 8.758500 2.180463 7.766345 6.627558 7.547733 4.690911 4.697758 5.827966 6.898209 8.111466 7.918806 7.062227 6.735684 2.502388 5.015257 8.954702 7.585079 5.367029 8.992046 8.756931 0.000000 5.905785 5.456284 4.761649 5.298244 5.889426 5.021186 6.974686 5.546204 3.448648 5.299663 7.737758 7.858347 3.911690 2.175589 5.498575 5.918266 9.142056 9.243708 3.437125 1.096056 9.824485 2.178586 6.276238 6.647684 6.820009 5.294781 5.536255 4.330580 6.068840 6.978051 6.132572 7.383829 7.589165 5.009682 2.502430 6.602325 5.358296 6.146192 9.810160 9.976756 4.345847 0.000000 7.568998 5.488154 6.347096 6.213029 6.317886 6.795400 3.953964 6.744073 7.686530 7.705208 3.447869 3.442836 7.997182 8.814324 8.845657 7.735996 2.182401 2.183508 9.322383 10.033641 1.095778 10.266789 9.834405 8.849727 9.842241 5.877815 5.943275 7.276625 6.002962 5.513692 7.308128 4.342257 4.346360 7.348178 8.862657 7.822198 9.112829 7.070208 2.514268 2.517319 9.731357 10.918046 0.000000 7.810885 6.163028 5.483407 6.522392 7.456556 6.266240 7.545556 7.129733 3.946328 6.470557 8.377931 8.248190 3.442391 3.445903 7.019089 6.585060 9.690847 9.578893 2.182779 2.182000 10.240467 1.095849 7.636345 7.239068 7.747545 5.638693 5.890841 5.714646 7.195694 8.438244 7.897076 8.151996 7.888888 4.346967 4.348936 8.610529 7.201956 6.476303 10.399604 10.210357 2.515532 2.513322 11.294352 0.000000 6.800529 7.285139 5.973298 7.328287 6.489075 4.709397 7.985186 5.041497 6.168035 3.457837 7.522324 9.396337 7.136261 5.872884 2.172543 3.913413 8.576100 10.262078 7.760522 6.613766 9.899618 7.529264 1.096007 3.434749 2.180158 8.061645 6.206983 7.207199 8.380248 7.059165 4.486050 6.482870 9.921913 7.616657 5.354891 6.615376 2.490779 5.008550 8.482386 11.335932 8.627956 6.718250 10.744786 8.255064 0.000000 8.268013 6.539022 5.077932 7.471231 7.224558 4.721154 6.865456 5.858310 5.316833 3.455840 6.236451 8.166383 5.518966 5.932885 3.911167 2.172980 7.072578 8.826540 6.285668 6.651425 8.343326 6.818269 3.435161 1.095848 2.178759 7.050001 4.508474 7.607030 8.489823 7.615294 5.979852 5.303077 8.802806 5.417868 6.141426 8.442812 5.006299 2.479762 6.905959 9.864558 6.736409 7.336471 9.084737 7.602233 4.344861 0.000000 8.450555 7.824049 6.337403 8.342669 7.759130 5.454588 8.338644 6.252669 6.492290 3.958586 7.711531 9.739044 7.044345 6.606371 3.443559 3.445022 8.625952 10.482128 7.652342 7.249108 9.984946 7.752263 2.184153 2.182671 1.095629 8.480854 6.144089 8.332454 9.420112 8.237080 5.977693 6.653085 10.352469 7.262703 6.480952 8.413386 4.342245 4.336425 8.401249 11.563393 8.279211 7.608056 10.750449 8.443037 2.516924 2.515712 0.000000 0.2633128 0.1696563 0.1436497 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= 285 285 286 286 287 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 96732 LenC2= 16734 LenP2D= 52645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 7.71D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 284 284 284 284 286 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1001.19942581333 -1001.33760526360 -0.138179450269 -1001.56606334100 -0.228458077401 -1001.57484538819 -0.008782047187 -1001.58201923219 -0.007173844001 -1001.58243678222 -0.000417550031 -1001.58249138498 -0.000054602761 -1001.58250174882 -0.000010363842 -1001.58240406170 0.000097687123 -1001.58241898274 -0.000014921047 -1001.58241728204 0.000001700707 -1001.58241929666 -0.000002014626 -1001.58241934141 -0.000000044744 -1001.58241934246 -0.000000001055 -1001.58241934269 -0.000000000233 -1001.58241934265 0.000000000042 -1001.58241934 16 9.973783195016e+02 -6.501646014396e+03 2.415895401721e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.98918818e-01 3.00064246e-01 -4.03986213e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000947559 -0.013073618 0.021469434 0.005000343 -0.013295429 -0.003970085 0.006063303 0.001364093 -0.007691343 0.000919480 -0.005449092 0.004276399 0.008765205 -0.000419703 -0.000979008 -0.006731008 -0.001242634 -0.013220461 -0.006232043 -0.009603486 0.003677641 0.012466740 -0.000665055 0.011600851 0.003056473 0.007709932 -0.006660442 0.005669548 -0.003061335 0.007050234 -0.003757082 0.007081282 -0.000054845 0.001183418 -0.003239567 0.000940817 0.000908603 -0.000691717 -0.003562463 0.001785642 0.002771784 0.007193775 -0.004169987 -0.004553541 0.004609909 0.004176121 0.001645689 -0.002725614 -0.000814416 0.009074446 -0.001991302 0.008956885 -0.005697512 -0.002280520 -0.001860248 -0.006113762 -0.008630015 -0.003094497 -0.002326892 0.009300843 0.008401523 0.003888859 -0.004884386 -0.006749889 -0.007780279 0.001145439 -0.009610965 -0.002562493 0.002277429 0.001630906 0.007093527 -0.007806337 -0.008123811 0.004161587 -0.005263558 0.000722953 0.010630382 0.000294723 -0.002726903 -0.003685778 0.008934930 0.000988384 0.005888180 -0.001831482 -0.000672668 0.001503325 -0.001614599 -0.001391654 -0.002196035 -0.005291341 -0.004184462 0.007213029 0.000098168 -0.003065228 0.001837810 0.000549187 -0.001344077 -0.005302079 0.001492229 0.002406678 0.002362023 -0.004343862 -0.001496394 0.002030730 0.001719350 -0.006350584 0.014073570 0.004713682 -0.000197277 -0.001495571 0.002014807 0.005211306 0.001198465 -0.000703780 0.000096242 0.005027822 -0.001334081 0.004020960 -0.002776001 -0.001433210 -0.001509825 -0.002927846 -0.003907707 -0.001993428 -0.001103545 0.004419343 0.004403540 0.002185363 -0.002803331 -0.003737378 -0.004182115 0.000418456 -0.004633298 -0.001124035 0.001041315 0.000706336 0.003611098 -0.003562471 -0.004041029 0.002216124 -0.002692718 0.021469434 0.005414819 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1001.59956942388 -1001.59960174726 -0.000032323380 -1001.59960174486 0.000000002392 -1001.59960191824 -0.000000173372 -1001.59960195830 -0.000000040069 -1001.59960196433 -0.000000006026 -1001.59960196450 -0.000000000175 -1001.59960196458 -0.000000000072 -1001.59960196456 0.000000000016 -1001.59960196 9 9.962447547470e+02 -6.437300096997e+03 2.384410897969e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.757176 -9.950723 -9.918019 -9.917886 -9.915793 -9.912799 -9.912310 -9.912166 -9.907241 -9.907021 -9.906683 -9.905697 -9.905120 -9.905050 -9.904495 -9.903692 -9.903309 -9.902025 -9.902008 -9.901657 -9.901112 -9.900815 -9.900671 -9.897854 -9.890752 -0.921150 -0.793152 -0.777591 -0.772550 -0.753381 -0.711048 -0.695711 -0.678246 -0.674755 -0.671778 -0.669674 -0.649806 -0.639332 -0.578500 -0.567985 -0.546232 -0.543499 -0.541925 -0.534100 -0.519615 -0.514075 -0.477733 -0.468810 -0.454484 -0.453993 -0.442116 -0.431124 -0.416215 -0.408359 -0.404380 -0.402243 -0.396577 -0.392719 -0.378860 -0.376003 -0.373805 -0.370504 -0.367961 -0.359489 -0.355251 -0.352364 -0.329776 -0.326296 -0.320229 -0.316611 -0.310692 -0.306856 -0.303530 -0.302186 -0.297288 -0.292040 -0.286141 -0.280815 -0.272093 -0.247922 -0.226993 -0.224612 -0.221741 -0.220658 -0.217546 -0.211105 -0.199821 -0.063975 -0.041519 -0.037106 -0.035843 -0.032538 -0.029004 0.000040 0.046357 0.077470 0.084840 0.089752 0.090744 0.097604 0.099159 0.106536 0.109088 0.122881 0.127267 0.129688 0.131571 0.134048 0.135209 0.137997 0.138460 0.142022 0.148713 0.149666 0.150916 0.164468 0.172850 0.173480 0.180352 0.181991 0.186897 0.195108 0.202537 0.209154 0.213515 0.215126 0.218952 0.225441 0.230754 0.235098 0.241643 0.246003 0.250401 0.259931 0.263738 0.265024 0.271488 0.278415 0.280699 0.286916 0.288190 0.292406 0.296648 0.305532 0.307587 0.317626 0.319076 0.326613 0.334583 0.340227 0.344041 0.354727 0.356320 0.360432 0.362775 0.364141 0.367329 0.371729 0.373408 0.375099 0.379760 0.383027 0.383976 0.394821 0.396151 0.402134 0.402897 0.408471 0.409144 0.410251 0.418316 0.420338 0.422090 0.428618 0.431127 0.440143 0.447828 0.453069 0.459509 0.463194 0.470965 0.474071 0.479569 0.490848 0.497122 0.505008 0.511030 0.515841 0.525285 0.543167 0.545572 0.555578 0.565785 0.569433 0.582487 0.591530 0.592878 0.603670 0.609880 0.621686 0.625248 0.631070 0.634551 0.638740 0.645108 0.653241 0.657037 0.666578 0.673477 0.685233 0.701061 0.709547 0.716037 0.716493 0.731366 0.747667 0.771523 0.780442 0.799129 0.837713 0.851784 0.870623 0.889102 0.896892 0.908322 0.914561 0.920520 0.934590 0.937778 0.941728 0.955659 0.966592 0.974857 0.979270 0.992766 1.007690 1.024157 1.031135 1.040954 1.051770 1.068687 1.069687 1.087033 1.101957 1.121226 1.131795 1.137140 1.147551 1.178967 1.182493 1.197706 1.203038 1.217722 1.223226 1.257826 1.267005 1.296116 1.301330 1.339162 1.354735 1.390306 1.399492 1.442373 1.463642 1.506336 1.521029 1.524650 1.554812 1.733273 22.295983 22.359836 22.392976 22.504872 22.545342 22.555577 22.560164 22.562106 22.574739 22.582312 22.624285 22.638045 22.653998 22.676422 22.685792 22.689639 22.699277 22.702509 22.733026 22.751333 22.769034 22.787998 22.791410 22.798116 41.515502 29.118530 15.959666 15.955171 15.952905 15.955722 15.955184 15.954370 15.956848 15.955540 15.955252 15.956317 15.954295 15.954361 15.955749 15.955457 15.956263 15.955712 15.954656 15.955754 15.956009 15.954490 15.953461 15.954235 15.954126 15.955630 2.517510 1.419990 1.477996 1.486256 1.487668 1.523380 1.566508 1.625737 1.606364 1.599961 1.606023 1.616647 1.640504 1.509798 1.458079 1.446551 1.437931 1.453515 1.522586 1.502187 1.423553 1.089072 1.018924 1.463401 1.055148 1.251844 1.149464 1.269811 1.323544 1.334085 1.304821 1.329053 1.351319 1.248320 1.335447 1.195330 1.195585 1.203927 1.298323 1.361580 1.277664 1.158253 1.131307 1.038637 1.137232 1.395920 1.449990 1.379973 1.310250 1.362066 1.668132 1.503744 1.418961 1.495653 1.274973 1.140837 1.183108 1.197215 1.529111 1.717047 1.256832 1.342032 1.422341 1.354049 1.371540 1.411767 1.405191 1.452823 1.537985 1.393468 1.236287 1.332773 1.259671 1.499833 1.361512 1.528734 1.469386 1.240551 1.428503 1.281047 1.183813 1.188478 1.167015 1.236220 1.261898 1.164966 1.195006 1.348828 1.288709 1.358923 1.374592 1.460926 1.400881 1.532050 1.278832 1.519452 1.365306 1.738203 1.131020 1.376158 1.395465 1.331844 1.129442 1.129772 1.320993 1.177912 1.270888 1.232348 1.295247 1.278132 1.416674 1.319707 1.404006 1.348734 1.419622 1.413702 1.331531 1.316161 1.452398 1.415439 1.482116 1.584485 1.602789 1.486705 1.697782 1.696362 1.753204 1.598556 1.708761 1.633116 1.961590 1.667934 1.838730 1.653011 1.636931 1.711825 1.603630 1.871736 1.675830 1.673595 1.631223 1.918918 1.708460 1.898199 1.955409 1.816147 1.863819 1.941495 1.996370 2.050800 2.067397 2.031039 1.854556 2.264857 1.998465 2.075574 1.918518 2.202985 1.860399 2.111481 2.046596 1.927920 1.930318 2.321184 2.052037 2.119658 1.912416 1.959623 2.256068 2.047814 2.109145 2.355885 2.154457 2.308611 2.494415 2.877669 2.243299 2.868693 2.354134 2.384639 2.092219 2.126999 2.120109 1.990467 2.237822 2.319592 2.695872 2.424917 2.526417 2.515160 2.295551 2.352786 2.464518 2.454594 2.545171 2.392608 2.549693 3.139014 2.728201 2.856792 2.941138 2.921963 2.929310 2.925928 2.890651 2.593753 2.894769 2.771274 2.940906 2.927321 2.877719 3.002762 3.030848 3.018013 3.013374 3.011738 2.948333 2.763796 2.965580 2.681556 2.726426 2.627471 2.673485 2.600899 2.642719 2.844550 2.779947 2.736289 2.757351 2.792926 2.736677 2.785413 2.883167 2.806395 3.020555 2.867390 2.909096 3.048594 2.940514 3.038158 3.045047 3.077363 3.049712 4.703987 57.410308 57.406733 57.406720 57.412437 57.412046 57.406988 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6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13240 0.85941 0.94797 0.92797 1.34002 1.08527 0.99656 0.52334 0.33465 0.29575 1.17431 0.81390 0.71468 0.69091 0.84666 0.91412 0.86149 0.01971 0.17831 0.04267 1.17426 0.81383 0.71005 0.74971 0.86589 0.85877 0.91827 0.06837 0.03732 0.20234 1.17426 0.81408 0.72332 0.65508 0.94293 0.86998 0.85906 0.27661 0.11476 0.07555 1.17443 0.81403 0.73721 0.61014 0.91726 0.92617 0.70688 0.08369 0.13646 0.02279 1.17440 0.81375 0.74845 0.45294 0.85128 0.84587 0.87971 -0.00036 -0.05505 -0.04859 1.17442 0.81389 0.75446 0.42055 0.90133 0.88506 0.78656 -0.13432 -0.18643 0.12905 1.17439 0.81393 0.74189 0.62187 0.84584 0.88013 0.87528 0.12651 0.16615 0.18272 1.17442 0.81380 0.75278 0.42906 0.83125 0.85182 0.88924 0.00382 -0.04042 -0.20291 1.17437 0.81381 0.75228 0.48226 0.86877 0.80915 0.91725 -0.04209 0.12308 -0.22456 1.17437 0.81398 0.75056 0.56287 0.93363 0.89024 0.79427 0.14651 0.11949 0.19474 1.17438 0.81404 0.75090 0.55597 0.90971 0.90633 0.79853 0.05430 0.22704 0.23667 1.17438 0.81401 0.74965 0.56299 0.84263 0.87676 0.89655 0.21337 0.11832 0.20625 1.17438 0.81397 0.75164 0.56093 0.83143 0.88780 0.89705 0.13498 0.12921 0.21041 1.17438 0.81398 0.75147 0.56065 0.87061 0.80357 0.93781 0.09018 0.18807 0.20761 1.17437 0.81397 0.75097 0.56453 0.87892 0.81596 0.91872 0.17671 0.19141 0.10837 1.17441 0.81410 0.75349 0.53536 0.90773 0.90613 0.78983 -0.02229 0.17578 0.22431 1.17442 0.81413 0.75454 0.52799 0.92640 0.89068 0.78649 0.13341 0.03906 0.18808 1.17442 0.81413 0.75452 0.52748 0.82827 0.87941 0.89648 0.11525 0.13359 0.10967 1.17441 0.81411 0.75492 0.52974 0.83635 0.87092 0.89718 0.18776 0.05155 0.12052 1.17442 0.81416 0.75439 0.53702 0.92129 0.88826 0.79433 0.09956 0.04530 0.21691 1.17442 0.81416 0.75443 0.54036 0.83790 0.88504 0.88016 0.18203 0.15791 0.02197 1.17441 0.81412 0.75427 0.52934 0.87865 0.80606 0.92024 0.13760 0.21078 0.01147 1.17441 0.81411 0.75431 0.52938 0.86487 0.80248 0.93782 0.05566 0.16060 0.15003 1.17442 0.81416 0.75531 0.53633 0.88090 0.80730 0.91340 0.15918 0.20329 0.00151 0.51528 0.24402 0.51491 0.27373 0.51136 0.23650 0.51455 0.25090 0.51420 0.26013 0.51585 0.26114 0.51699 0.23083 0.51665 0.24935 0.51685 0.24995 0.51456 0.23347 0.49054 0.17564 0.51696 0.24591 0.51794 0.26329 0.51641 0.25881 0.51637 0.25945 0.51642 0.26044 0.51629 0.25865 0.51602 0.25612 0.51603 0.25715 0.51626 0.25915 0.51626 0.25886 0.51588 0.25481 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 O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.443328 -0.256759 -0.398801 -0.505625 -0.129053 0.337601 0.455428 -0.428699 0.497142 0.325673 -0.380671 -0.427882 -0.454914 -0.391802 -0.398329 -0.393931 -0.258848 -0.235195 -0.233209 -0.237466 -0.245644 -0.248379 -0.236945 -0.243664 -0.245800 0.240704 0.211360 0.252138 0.234550 0.225664 0.223007 0.252184 0.233996 0.233202 0.251967 0.333818 0.237128 0.218772 0.224780 0.224181 0.223138 0.225065 0.227855 0.226817 0.224594 0.224872 0.229311 0.00000 -8.87088722e-03 4.72764034e-01 -3.40687431e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0225 1.2016 -0.8659 1.4813 -137.8116 -137.0136 -144.2830 -1.5212 -2.8389 6.2081 1.8912 2.6891 -4.5803 -1.5212 -2.8389 6.2081 21.5983 -18.8927 -26.5846 -22.8849 12.1782 -7.6889 -29.7742 33.8944 4.1918 -0.0415 -5922.6744 -3437.5363 -1985.9665 -180.6250 -145.0834 69.0484 194.0652 2.6979 226.7076 -1415.0271 -1356.0153 -789.3111 -65.6466 -14.5234 8.1330 0 -1001.599602 4.856E-9 2.368E-5 1.4060417,1.9992842,-3.4053259,-1.1309569,-2.1106538,4.6155769 C01 [X(C24H22O1)] -0.0088709 0.472764 -0.3406874 @ 0.000007992 0.000063841 -0.000001559 0.000050152 -0.000017263 -0.000036852 -0.000028334 0.000074918 -0.000017913 -0.000012636 0.000012539 -0.000019364 -0.000035220 -0.000016476 0.000011565 0.000089815 -0.000070446 -0.000015076 -0.000008767 -0.000002942 0.000007611 -0.000040687 0.000075606 -0.000000842 -0.000047026 -0.000011273 0.000105114 -0.000016056 -0.000000141 -0.000029978 -0.000027523 -0.000018883 0.000014009 0.000005065 -0.000006295 0.000019355 0.000005391 -0.000019916 -0.000058621 0.000030764 0.000038489 -0.000036879 -0.000017305 0.000016744 0.000013784 0.000017742 -0.000013524 0.000019608 0.000002624 0.000021711 -0.000001809 0.000001384 -0.000002376 -0.000000545 0.000025395 0.000020360 -0.000033597 -0.000020303 -0.000049175 -0.000014660 0.000004626 0.000009777 0.000000007 -0.000007338 0.000006083 0.000028565 0.000002890 -0.000005777 0.000023114 -0.000006347 0.000013413 -0.000004669 -0.000007778 -0.000001593 -0.000016304 -0.000007084 0.000002503 -0.000003131 0.000001745 -0.000012681 0.000008783 0.000019868 -0.000016614 0.000011369 0.000001717 -0.000009280 0.000012085 0.000010296 -0.000007957 0.000001010 0.000017591 -0.000029494 0.000017306 0.000000574 0.000012184 0.000009080 0.000004951 0.000007396 0.000002306 0.000005481 -0.000000404 0.000004856 0.000005586 -0.000010844 -0.000001671 -0.000007359 -0.000054975 0.000001707 -0.000010459 -0.000009282 -0.000000589 -0.000008046 0.000003687 -0.000004102 0.000001572 0.000005462 0.000004449 0.000003687 0.000005166 0.000001913 0.000002491 -0.000008334 -0.000001858 -0.000001195 0.000000295 -0.000006886 0.000001073 0.000006695 0.000003920 -0.000001242 -0.000001931 -0.000012247 -0.000004723 -0.000001575 0.000001633 -0.000005529 0.000001407 -0.000000857 0.000000484 0.000001174 -0.000003141 304.2561999999998 AuxInfo=1/0/N:25,21,22,23,24,17,18,19,20,15,16,11,12,13,14,8,4,10,7,9,5,6,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,22.3/rA:47OCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s4;s3;s2;s5s6;s3;s6;s7;s7;s9;s9;s10;s10;s11;s12;s13;s14;s17s18;s19s20;s15;s16;s23s24;s2;s3;s4;s4;s5;s8;s11;s12;s13;s14;s1;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000296829 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C24H22O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.2561999999998 0 1 AuxInfo=1/0/N:25,21,22,23,24,17,18,19,20,15,16,11,12,13,14,8,4,10,7,9,5,6,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,22.3/rA:47OCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s4;s3;s2;s5s6;s3;s6;s7;s7;s9;s9;s10;s10;s11;s12;s13;s14;s17s18;s19s20;s15;s16;s23s24;s2;s3;s4;s4;s5;s8;s11;s12;s13;s14;s1;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23357.inp" -scrdir="/scratch/" chk=000296829-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 000296829 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000236 0.000072 0.103604 0.023118 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.083521e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2055.0448319031 294 688 294 87 87 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 47 47 47 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 0 304.2561999999998 AuxInfo=1/0/N:25,21,22,23,24,17,18,19,20,15,16,11,12,13,14,8,4,10,7,9,5,6,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,22.3/rA:47OCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s4;s3;s2;s5s6;s3;s6;s7;s7;s9;s9;s10;s10;s11;s12;s13;s14;s17s18;s19s20;s15;s16;s23s24;s2;s3;s4;s4;s5;s8;s11;s12;s13;s14;s1;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.797293 0.000000 4.238160 1.570415 0.000000 2.408240 1.553301 2.563113 0.000000 1.488074 2.547357 3.028087 1.531479 0.000000 3.639219 2.591089 1.532949 2.909052 2.555829 0.000000 4.511290 1.535531 2.613151 2.555317 3.119068 3.381599 0.000000 2.467684 2.884707 2.525946 2.527440 1.513465 1.366511 3.528379 0.000000 4.891986 2.551473 1.538529 3.273981 4.015344 2.548155 3.876238 3.555333 0.000000 4.831236 3.962593 2.597829 4.393204 3.921766 1.496219 4.630757 2.490232 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1.411581 6.488705 7.258308 8.176459 7.177296 2.440156 0.000000 7.101534 4.569981 3.861339 5.362001 6.367597 4.961391 5.763076 6.009661 2.463890 5.271504 6.524001 6.477128 1.411855 2.823047 6.194701 5.165952 7.760681 7.722440 0.000000 5.734705 4.634984 3.883618 4.735845 5.453442 4.374063 6.122552 5.080238 2.459696 4.712993 6.885384 7.012142 2.815653 1.413186 5.173612 5.193705 8.274996 8.380646 2.442308 0.000000 6.626378 4.392487 5.280706 5.155155 5.330156 5.780990 2.858189 5.761365 6.614140 6.762725 2.453899 2.448179 6.970016 7.725815 7.931561 6.858124 1.412879 1.414803 8.300960 8.946232 0.000000 6.898559 5.110104 4.387662 5.529489 6.443074 5.200642 6.493455 6.091673 2.850482 5.474820 7.296026 7.260889 2.447892 2.452312 6.121994 5.628155 8.620595 8.591140 1.414553 1.413496 9.206370 0.000000 6.387597 6.394157 5.024920 6.602032 5.870249 3.837964 7.057053 4.375213 5.280990 2.470251 6.584216 8.475625 6.203311 5.171799 1.409622 2.817551 7.655478 9.335274 6.919939 6.009431 8.977285 6.838390 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2.961959 4.495320 4.498414 4.194260 4.071376 2.838564 5.177267 5.485874 5.767034 5.531493 4.859969 3.882327 6.207723 4.785024 6.544995 6.793218 7.257635 2.451311 3.830882 0.000000 2.738786 2.200914 3.530645 1.104092 2.168659 3.970218 2.769541 3.467201 4.202065 5.463894 3.891988 2.990473 5.108486 4.480412 6.277870 6.358743 4.874809 4.187901 6.065848 5.545557 5.003362 6.258531 7.672856 7.740677 8.324929 2.508351 4.320137 1.782459 0.000000 2.124438 2.941429 3.632296 2.182540 1.112868 3.192871 2.938059 2.153904 4.840775 4.490993 3.120810 3.719535 6.013297 5.154429 5.088788 5.521813 4.000037 4.482745 7.193877 6.491360 4.607340 7.403533 6.429776 6.779381 7.177099 3.911838 4.270342 3.064826 2.429253 0.000000 2.727724 3.971372 3.526548 3.511367 2.220876 2.135106 4.467254 1.100327 4.486450 2.696159 4.238472 5.707142 5.837188 4.471693 2.703974 4.011829 5.329756 6.559698 6.906449 5.795424 6.403305 6.893511 3.989651 4.971776 4.971304 4.995678 4.172482 3.806720 4.358831 2.627707 0.000000 4.867784 2.836478 2.710166 3.700609 3.412578 2.647093 2.183262 2.959525 4.225246 3.368146 1.095024 3.433748 4.962805 5.218674 4.529251 3.570150 2.169779 3.916830 6.363861 6.565275 3.438402 7.059377 5.541804 4.790036 5.657802 3.756952 2.389846 4.543203 4.312555 3.164656 3.542079 0.000000 5.348506 2.712055 4.187069 3.237694 4.329308 5.215782 2.177655 5.227694 4.944012 6.570789 3.430349 1.097853 5.207276 5.829422 7.751672 6.951950 3.910636 2.174135 6.252955 6.780373 3.440074 6.971273 9.020893 8.344384 9.291077 2.430046 4.351785 3.979939 2.741126 4.167413 6.212325 4.344045 0.000000 6.726772 3.382872 2.736573 4.672133 5.617248 4.106130 4.143362 5.248720 2.178259 4.541096 4.729171 4.880953 1.098004 3.433153 5.806650 4.196006 5.830821 5.957391 2.175558 3.913646 6.377264 3.440668 6.609961 5.250518 6.381771 2.938992 2.378445 4.636878 5.351181 6.179180 6.212368 4.664062 4.910683 0.000000 3.759805 3.545046 2.798297 3.265358 3.522645 2.672029 4.982638 3.044148 2.176923 3.272677 5.570360 6.061070 3.432470 1.096252 3.615961 4.254899 6.979529 7.377043 3.919235 2.177766 7.779924 3.443578 4.768088 5.270266 5.496497 3.837991 3.774544 2.525706 4.241109 4.600321 3.679782 5.139745 6.035680 4.340433 0.000000 0.991827 4.550771 4.868411 3.277564 2.036407 4.013330 5.090788 2.696197 5.627656 5.028561 5.343390 5.881130 6.991950 5.325786 5.016686 6.372232 6.296529 6.757424 7.912386 6.483607 6.947420 7.695895 6.311494 7.436926 7.419640 5.391244 5.767343 3.458118 3.591315 2.347960 2.555104 5.121054 6.086293 7.477610 4.407149 0.000000 4.323814 5.203353 4.155657 4.969583 4.076769 2.744306 6.019465 2.725918 4.524981 2.181478 5.804022 7.371343 5.784884 4.159720 1.095880 3.431885 6.993259 8.341627 6.574201 5.197471 8.181713 6.327986 2.168874 3.910567 3.437438 6.039144 4.720485 4.852419 5.986228 4.755815 2.228677 4.910531 7.801090 6.347403 3.388884 4.228570 0.000000 6.398583 4.109686 2.737180 5.193181 5.176594 2.777400 4.433697 4.048863 3.301916 2.187698 3.995366 5.727260 3.637336 4.274029 3.437282 1.095326 5.027708 6.494518 4.776661 5.277209 6.201935 5.496078 3.912678 2.163328 3.433515 4.622298 2.039860 5.448495 6.152345 5.551125 4.541318 3.188057 6.327154 3.438278 4.556349 6.744619 4.349552 0.000000 6.659643 4.778232 5.070673 5.588060 5.293770 5.120269 3.452174 5.188842 6.547816 5.705895 2.175745 3.909018 7.050473 7.637341 6.753753 5.663139 1.096212 3.435697 8.457606 8.953631 2.178126 9.321831 7.590027 6.638134 7.543869 5.502818 4.566027 6.602476 5.813694 4.593656 5.567733 2.489247 5.006820 6.494019 7.587339 6.771542 7.139135 5.152136 0.000000 7.016085 4.714893 6.002639 5.296530 5.926115 6.819990 3.457196 6.747613 7.046304 8.032472 3.917979 2.176151 7.241350 8.078128 9.236045 8.236285 3.436119 1.096062 8.391757 9.125006 2.181143 9.270557 10.412576 9.537408 10.555559 4.710667 5.850817 6.233306 4.766900 5.330719 7.553621 5.012882 2.499282 6.691862 8.229051 7.523525 9.369745 7.523897 4.345606 0.000000 8.129980 5.357725 4.728694 6.270837 7.342373 5.912600 6.406290 7.006582 3.453555 6.163930 7.158302 6.993780 2.177136 3.919087 7.132464 5.873372 8.300095 8.160009 1.096065 3.437536 8.758500 2.180463 7.766344 6.627558 7.547733 4.690911 4.697759 5.827966 6.898209 8.111466 7.918806 7.062228 6.735684 2.502388 5.015257 8.954702 7.585079 5.367029 8.992047 8.756932 0.000000 5.905784 5.456284 4.761649 5.298244 5.889426 5.021187 6.974686 5.546204 3.448649 5.299663 7.737758 7.858347 3.911690 2.175590 5.498575 5.918267 9.142057 9.243708 3.437125 1.096057 9.824485 2.178586 6.276238 6.647685 6.820010 5.294782 5.536255 4.330581 6.068841 6.978050 6.132571 7.383830 7.589165 5.009682 2.502430 6.602325 5.358296 6.146192 9.810160 9.976756 4.345847 0.000000 7.568998 5.488154 6.347097 6.213029 6.317886 6.795401 3.953964 6.744073 7.686530 7.705208 3.447869 3.442836 7.997182 8.814324 8.845658 7.735996 2.182401 2.183508 9.322383 10.033642 1.095778 10.266789 9.834405 8.849727 9.842241 5.877815 5.943275 7.276625 6.002962 5.513692 7.308128 4.342257 4.346359 7.348178 8.862657 7.822198 9.112829 7.070208 2.514268 2.517319 9.731357 10.918046 0.000000 7.810884 6.163028 5.483407 6.522392 7.456555 6.266240 7.545556 7.129733 3.946328 6.470557 8.377931 8.248190 3.442391 3.445903 7.019090 6.585060 9.690847 9.578893 2.182779 2.181999 10.240468 1.095848 7.636345 7.239067 7.747546 5.638693 5.890842 5.714646 7.195694 8.438243 7.897075 8.151996 7.888888 4.346967 4.348936 8.610528 7.201956 6.476303 10.399604 10.210357 2.515532 2.513321 11.294352 0.000000 6.800529 7.285140 5.973298 7.328288 6.489075 4.709397 7.985187 5.041497 6.168036 3.457838 7.522325 9.396337 7.136262 5.872884 2.172543 3.913413 8.576100 10.262078 7.760523 6.613767 9.899618 7.529265 1.096007 3.434749 2.180158 8.061646 6.206983 7.207199 8.380249 7.059165 4.486050 6.482870 9.921914 7.616658 5.354892 6.615376 2.490780 5.008551 8.482387 11.335932 8.627957 6.718251 10.744787 8.255064 0.000000 8.268013 6.539023 5.077932 7.471231 7.224558 4.721154 6.865457 5.858310 5.316833 3.455840 6.236451 8.166383 5.518966 5.932885 3.911167 2.172981 7.072579 8.826540 6.285668 6.651425 8.343326 6.818269 3.435161 1.095847 2.178759 7.050002 4.508474 7.607030 8.489823 7.615294 5.979852 5.303077 8.802807 5.417868 6.141427 8.442812 5.006300 2.479762 6.905959 9.864559 6.736409 7.336471 9.084737 7.602233 4.344861 0.000000 8.450555 7.824049 6.337402 8.342669 7.759129 5.454587 8.338644 6.252669 6.492291 3.958586 7.711531 9.739043 7.044345 6.606371 3.443558 3.445022 8.625952 10.482128 7.652342 7.249108 9.984946 7.752263 2.184153 2.182671 1.095629 8.480854 6.144089 8.332454 9.420112 8.237080 5.977693 6.653085 10.352469 7.262703 6.480952 8.413385 4.342245 4.336426 8.401249 11.563394 8.279211 7.608056 10.750449 8.443037 2.516923 2.515712 0.000000 C24H22O 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 0 304.2561999999998 AuxInfo=1/0/N:25,21,22,23,24,17,18,19,20,15,16,11,12,13,14,8,4,10,7,9,5,6,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,22.3/rA:47OCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s4;s3;s2;s5s6;s3;s6;s7;s7;s9;s9;s10;s10;s11;s12;s13;s14;s17s18;s19s20;s15;s16;s23s24;s2;s3;s4;s4;s5;s8;s11;s12;s13;s14;s1;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2633128 0.1696563 0.1436497 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= 96732 LenC2= 16734 LenP2D= 52645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 7.71D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 284 284 284 285 285 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1001.24243465791 -1001.36668566745 -0.124251009543 -1001.57622863746 -0.209542970002 -1001.58824423303 -0.012015595574 -1001.59779005625 -0.009545823222 -1001.59937570706 -0.001585650810 -1001.59943248755 -0.000056780486 -1001.59944433881 -0.000011851258 -1001.59957851594 -0.000134177136 -1001.59959329235 -0.000014776407 -1001.59958989476 0.000003397593 -1001.59959392703 -0.000004032270 -1001.59959402939 -0.000000102358 -1001.59959402997 -0.000000000587 -1001.59959403011 -0.000000000141 -1001.59959403021 -0.000000000100 -1001.59959403 16 9.962447988321e+02 -6.437300058969e+03 2.384410834204e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281968 IEndB= 281968 NGot= 939524096 MDV= 939345499 LenX= 939345499 LenY= 939258622 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523328 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 5.04D+02 1.12D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 1.06D+02 1.79D+00. 141 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 4.71D-01 4.81D-02. 141 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 1.43D-04 6.63D-04. 96 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 3.94D-08 1.58D-05. 6 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 3.98D-12 1.09D-07. 3 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 3.49D-15 5.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 669 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.353 -4.375 240.888 1.642 4.159 228.347 495.472 -15.945 432.010 6.608 11.411 485.693 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9372.700S 2018-04-22T05:21:43.000+02:00 -18.75717 -9.95070 -9.91802 -9.91787 -9.91578 -9.91280 -9.91233 -9.91213 -9.90725 -9.90703 -9.90669 -9.90571 -9.90513 -9.90505 -9.90450 -9.90369 -9.90332 -9.90202 -9.90202 -9.90167 -9.90113 -9.90079 -9.90068 -9.89788 -9.89073 -0.92114 -0.79314 -0.77759 -0.77256 -0.75337 -0.71105 -0.69571 -0.67824 -0.67476 -0.67177 -0.66968 -0.64981 -0.63933 -0.57849 -0.56799 -0.54624 -0.54350 -0.54193 -0.53410 -0.51962 -0.51408 -0.47774 -0.46880 -0.45448 -0.45400 -0.44212 -0.43110 -0.41621 -0.40836 -0.40438 -0.40224 -0.39658 -0.39272 -0.37886 -0.37601 -0.37381 -0.37050 -0.36797 -0.35949 -0.35525 -0.35236 -0.32978 -0.32630 -0.32024 -0.31661 -0.31069 -0.30686 -0.30353 -0.30219 -0.29729 -0.29204 -0.28614 -0.28081 -0.27209 -0.24792 -0.22699 -0.22461 -0.22175 -0.22065 -0.21755 -0.21111 -0.19982 -0.06397 -0.04152 -0.03711 -0.03584 -0.03254 -0.02901 0.00004 0.04637 0.07747 0.08485 0.08976 0.09074 0.09761 0.09916 0.10653 0.10908 0.12288 0.12727 0.12969 0.13156 0.13405 0.13520 0.13800 0.13845 0.14202 0.14872 0.14968 0.15092 0.16447 0.17286 0.17348 0.18035 0.18199 0.18690 0.19512 0.20254 0.20916 0.21351 0.21512 0.21894 0.22542 0.23075 0.23510 0.24162 0.24600 0.25040 0.25991 0.26373 0.26502 0.27149 0.27842 0.28068 0.28692 0.28819 0.29242 0.29661 0.30553 0.30760 0.31762 0.31908 0.32661 0.33459 0.34020 0.34404 0.35472 0.35631 0.36042 0.36275 0.36414 0.36732 0.37172 0.37341 0.37506 0.37977 0.38303 0.38395 0.39477 0.39614 0.40211 0.40287 0.40845 0.40912 0.41024 0.41829 0.42027 0.42207 0.42860 0.43114 0.44012 0.44784 0.45307 0.45951 0.46318 0.47097 0.47407 0.47955 0.49085 0.49713 0.50501 0.51103 0.51584 0.52531 0.54319 0.54556 0.55559 0.56579 0.56945 0.58247 0.59154 0.59285 0.60370 0.60989 0.62169 0.62525 0.63108 0.63456 0.63875 0.64515 0.65324 0.65701 0.66659 0.67341 0.68520 0.70106 0.70955 0.71607 0.71649 0.73142 0.74766 0.77156 0.78048 0.79914 0.83774 0.85178 0.87064 0.88911 0.89690 0.90830 0.91456 0.92052 0.93459 0.93777 0.94173 0.95568 0.96658 0.97485 0.97928 0.99279 1.00772 1.02414 1.03112 1.04094 1.05179 1.06864 1.06970 1.08702 1.10195 1.12123 1.13178 1.13714 1.14753 1.17897 1.18249 1.19771 1.20303 1.21773 1.22323 1.25782 1.26701 1.29609 1.30132 1.33916 1.35474 1.39031 1.39950 1.44238 1.46365 1.50635 1.52102 1.52467 1.55481 1.73329 22.29598 22.35983 22.39296 22.50488 22.54534 22.55557 22.56016 22.56209 22.57472 22.58232 22.62428 22.63805 22.65399 22.67642 22.68579 22.68962 22.69927 22.70252 22.73304 22.75135 22.76904 22.78799 22.79141 22.79810 41.51551 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 O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.443348 -0.255847 -0.398606 -0.505918 -0.129028 0.337782 0.455216 -0.428519 0.496651 0.325203 -0.380775 -0.427896 -0.454875 -0.391783 -0.398301 -0.393707 -0.258942 -0.235177 -0.233138 -0.237395 -0.245696 -0.248411 -0.236927 -0.243641 -0.245787 0.240600 0.211351 0.252109 0.234505 0.225619 0.222935 0.252206 0.234033 0.233239 0.251957 0.333818 0.237095 0.218731 0.224837 0.224167 0.223125 0.225053 0.227897 0.226851 0.224579 0.224857 0.229304 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O C C C C C C C C C C C C C C C C C C C C C C C C -0.109530 -0.015247 -0.187255 -0.019304 0.096591 0.337782 0.455216 -0.205584 0.496651 0.325203 -0.128569 -0.193863 -0.221636 -0.139826 -0.161207 -0.174976 -0.034105 -0.011010 -0.010013 -0.012342 -0.017799 -0.021560 -0.012348 -0.018784 -0.016483 0.00000 2.52506025e-03 -5.15125856e-01 -2.72559186e-01 2.92353071e+02 -4.37513342e+00 2.40888402e+02 1.64165272e+00 4.15938604e+00 2.28346778e+02 -11.1715 -0.0006 -0.0002 0.0006 1.2150 6.0732 22.3469 31.4661 40.2164 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.8446 31.4039 40.1269 47.7536 51.7263 58.2483 66.7435 107.7184 131.3387 162.6530 190.6933 211.6511 234.8641 248.3972 263.5923 265.4973 277.2381 327.3446 335.3712 402.9928 404.5976 407.8646 417.4062 460.5894 484.9281 501.7570 513.4585 536.1282 564.6230 592.6567 613.7191 616.6124 619.9752 623.5937 661.5982 689.8163 698.6641 706.5027 709.4704 747.3549 761.8493 774.3731 790.2131 833.3656 837.1048 847.0950 854.5545 859.0434 869.6217 901.6455 918.2135 919.5302 927.3668 944.8646 961.2833 975.0319 976.7674 981.6735 982.9570 988.8306 990.0626 991.1266 994.2298 994.9515 997.3545 1014.6341 1028.3168 1029.7144 1035.8554 1075.2441 1083.5854 1085.6358 1102.9850 1111.0487 1153.9171 1171.6537 1171.9231 1172.9036 1181.2202 1190.0514 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