Gaussian 09 GINC-KIMIK2030 CBGUSER 000054901 EM64L-G09RevD.01 19-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 400.6931095999997 0 1 AuxInfo=1/0/N:21,10,11,29,27,28,22,25,26,19,23,12,15,18,24,17,20,8,14,9,13,7,16,1,2,3,4,6,5/E:(2,3)(5,6)(8,9)(25,26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.3,21.3,28.1/rA:51ClFFFOO1CCCCCC3C3C3CCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s5s6s9;s1s12;s5;s2s3s4s14;s15;s17;s17;s18;s18;s19;s20s22;s20;s24;s24;s25;s26;s27s28;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s15;s19;s21;s21;s21;s22;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1249.inp" -scrdir="/scratch/" chk=000054901.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000054901 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 35 19 19 19 16 16 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 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 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 3 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 14 15 15 15 17 17 18 18 19 19 20 20 21 21 21 22 22 23 24 24 25 25 26 26 27 27 28 28 29 14 16 16 16 13 15 13 8 9 10 11 9 12 30 13 31 32 33 34 35 36 37 14 38 16 17 39 40 18 19 20 21 22 41 23 24 42 43 44 23 45 46 25 26 27 47 28 48 29 49 29 50 51 1.7336 1.3582 1.3584 1.3585 1.3653 1.4215 1.2226 1.5005 1.4951 1.4927 1.4919 1.4953 1.4553 1.0861 1.4853 1.0866 1.0959 1.0953 1.0955 1.0954 1.0953 1.0957 1.3431 1.0895 1.4919 1.4938 1.0983 1.0959 1.395 1.3949 1.3964 1.4976 1.3949 1.0869 1.3961 1.4469 1.0953 1.0953 1.0926 1.3948 1.0861 1.0876 1.3948 1.395 1.395 1.0875 1.395 1.0875 1.3947 1.086 1.3948 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A90 A91 13 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 32 32 33 7 7 7 35 35 36 8 8 14 5 5 6 1 1 12 5 5 5 17 17 39 2 2 2 3 3 4 15 15 18 17 17 20 17 17 22 18 18 23 18 18 18 42 42 43 19 19 23 20 20 22 20 20 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 15 10 11 10 11 11 12 30 12 30 30 13 31 13 31 31 32 33 34 33 34 34 35 36 37 36 37 37 14 38 38 6 9 9 12 16 16 17 39 40 39 40 40 3 4 14 4 14 14 18 19 19 20 21 21 22 41 41 23 24 24 42 43 44 43 44 44 23 45 45 22 46 46 25 26 26 27 47 47 28 48 48 29 49 49 29 50 50 28 51 51 115.7636 119.7071 117.3076 117.0085 119.464 113.5007 120.4082 117.4958 118.2838 117.5065 113.3334 120.048 117.2512 118.3412 117.912 113.3084 110.2699 110.6633 113.301 107.7313 106.7974 107.8467 110.5561 113.0986 110.3941 107.7286 107.8967 106.9564 127.8751 115.7417 116.3788 126.5895 111.8309 121.5795 121.299 114.4497 124.2513 109.3045 109.0063 110.6482 109.4682 112.1156 106.2135 106.811 106.4472 111.8139 106.4304 111.8168 113.098 121.1318 118.8701 119.9981 120.0877 119.4586 120.4537 119.9971 120.8342 119.1685 119.8153 121.2781 118.9066 109.9454 110.9664 114.3564 109.1313 107.3797 104.8204 120.0083 119.9891 120.0026 120.0935 120.9797 118.9268 119.9948 120.0081 119.9971 120.0075 120.9444 119.048 119.9913 120.9474 119.0613 119.9901 120.0102 119.9997 119.9991 120.0036 119.9973 120.0148 119.9915 119.9937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 13 13 13 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 30 30 7 7 9 9 30 30 7 7 8 8 31 31 8 8 38 38 1 1 1 12 12 12 5 5 39 39 40 40 15 15 19 19 15 15 18 18 17 17 21 21 17 17 17 20 20 20 17 17 41 41 18 18 24 24 18 18 23 23 19 19 45 45 20 20 26 26 20 20 25 25 24 24 47 47 24 24 48 48 25 25 49 49 26 26 50 50 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 13 13 15 15 15 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 6 9 17 39 40 12 30 12 30 13 31 13 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 13 31 13 31 14 38 14 38 14 38 5 6 5 6 5 6 1 16 1 16 2 3 4 2 3 4 18 19 18 19 18 19 20 21 20 21 22 41 22 41 23 24 23 24 42 43 44 42 43 44 23 45 23 45 22 46 22 46 25 26 25 26 20 46 20 46 27 47 27 47 28 48 28 48 29 49 29 49 29 50 29 50 28 51 28 51 27 51 27 51 -0.004 179.9843 179.9999 -60.3859 56.0625 1.2648 146.6709 -142.9546 2.4515 -142.1573 2.1471 1.166 145.4704 160.7606 -80.1441 41.1249 91.706 -149.1987 -27.9297 -53.7469 65.3484 -173.3826 -148.5208 -27.6236 92.1672 -79.4238 41.4734 161.2642 65.1053 -173.9974 -54.2067 139.0719 -3.5339 -2.8607 -145.4666 86.4131 -94.3828 156.2313 -24.5646 -60.324 118.8801 85.6961 -94.315 155.8413 -24.1698 -59.9147 120.0742 -0.0472 179.9625 -179.247 0.7627 -0.0075 -119.7289 120.1416 179.9833 60.262 -59.8675 -89.9882 89.9932 150.6828 -29.3357 33.0813 -146.9372 179.9781 -0.0095 -0.0032 -179.9907 -179.9852 -0.1586 -0.0035 179.8231 0.0086 -179.9901 179.996 -0.0027 -75.0664 45.759 164.0637 104.9461 -134.2286 -15.9238 0.0047 179.953 -179.8247 0.1236 -0.0074 -179.9893 179.9914 0.0095 -89.9963 89.9704 90.0049 -90.0284 0.0007 179.983 -179.9476 0.0347 179.9843 0.0127 0.0176 -179.954 -179.975 -0.0244 -0.0083 179.9423 -0.0128 -179.9923 179.9593 -0.0203 -0.0057 179.9848 -179.9572 0.0333 -0.0012 -179.9832 179.9783 -0.0037 0.0105 179.9925 -179.9801 0.0019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 275 306 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 51 51 51 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= 24753 NPrTT= 125924 LenC2= 18442 LenP2D= 55754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 5.26D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Using GEDIIS/GDIIS optimizer. local minimum Step number 48 out of a maximum of 275 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00173 0.00281 0.00305 0.00455 0.00625 0.00722 0.00832 0.01279 0.01618 0.01734 0.01911 0.01953 0.01997 0.02064 0.02108 0.02124 0.02148 0.02153 0.02154 0.02156 0.02157 0.02157 0.02159 0.02163 0.02167 0.02181 0.02197 0.02201 0.02220 0.02426 0.02510 0.02594 0.02719 0.02888 0.04039 0.04467 0.04933 0.05628 0.05758 0.05982 0.06026 0.06596 0.07054 0.07155 0.07238 0.09045 0.09705 0.10716 0.11418 0.11568 0.12130 0.13672 0.15140 0.15562 0.15768 0.15870 0.15956 0.15980 0.15987 0.15995 0.15998 0.15999 0.16001 0.16003 0.16029 0.16036 0.16076 0.16100 0.16163 0.16280 0.16417 0.18111 0.18533 0.20222 0.20754 0.21397 0.21842 0.21988 0.22031 0.22375 0.22821 0.23532 0.23569 0.23962 0.24408 0.24911 0.25041 0.25129 0.25348 0.25625 0.26079 0.26553 0.27050 0.27877 0.29673 0.30693 0.32431 0.32997 0.33090 0.33215 0.33665 0.33933 0.34080 0.34116 0.34158 0.34184 0.34196 0.34202 0.34254 0.34284 0.34444 0.34466 0.34891 0.35000 0.35083 0.35112 0.35173 0.35186 0.35205 0.35267 0.35271 0.35276 0.35322 0.35400 0.35962 0.36008 0.37776 0.38682 0.41767 0.42299 0.42536 0.42897 0.44203 0.45794 0.46376 0.46451 0.46477 0.46500 0.46912 0.48114 0.48864 0.49807 0.50945 0.53652 0.58386 0.91960 RFO step: Lambda=-2.53754742D-09. 1 2 0.00034333 0.00000005 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 3.42763 2.67962 2.68037 2.67744 2.64057 2.86010 2.37551 2.93049 2.93052 2.88918 2.88591 2.95912 2.77793 2.07022 2.81501 2.06650 2.08853 2.08953 2.08618 2.09070 2.08226 2.08913 2.56496 2.07476 2.83427 2.85059 2.08481 2.08610 2.70107 2.67388 2.70293 2.87712 2.66460 2.07217 2.68905 2.83156 2.09425 2.08507 2.08043 2.66072 2.06925 2.07087 2.68676 2.68683 2.66804 2.07079 2.66888 2.07168 2.67277 2.07090 2.67221 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0.00001 -0.00002 0.00001 -0.00004 0.00000 -0.00005 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00003 0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00003 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00005 0.00000 0.00004 0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00003 -0.00001 0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00006 -0.00034 -0.00033 -0.00032 -0.00003 -0.00005 0.00002 0.00000 -0.00002 0.00000 0.00002 0.00005 0.00037 0.00037 0.00036 0.00035 0.00036 0.00034 0.00031 0.00031 0.00030 -0.00016 -0.00015 -0.00016 -0.00015 -0.00013 -0.00014 -0.00010 -0.00009 -0.00009 0.00002 0.00004 0.00000 0.00002 -0.00022 -0.00028 -0.00025 -0.00030 -0.00022 -0.00027 0.00009 0.00011 0.00009 0.00011 0.00006 0.00008 -0.00001 -0.00006 0.00004 -0.00001 0.00005 0.00003 0.00004 0.00009 0.00007 0.00008 0.00009 0.00010 0.00008 0.00009 0.00008 0.00009 0.00000 0.00007 -0.00001 0.00006 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00006 -0.00009 0.00017 0.00016 0.00015 0.00024 0.00023 0.00022 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00007 0.00004 0.00004 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00004 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00004 -0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00003 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 3.42763 2.67957 2.68037 2.67748 2.64059 2.86012 2.37550 2.93047 2.93051 2.88918 2.88592 2.95913 2.77793 2.07022 2.81499 2.06650 2.08853 2.08953 2.08619 2.09069 2.08226 2.08913 2.56496 2.07477 2.83426 2.85058 2.08481 2.08610 2.70107 2.67388 2.70293 2.87713 2.66460 2.07217 2.68905 2.83155 2.09425 2.08507 2.08042 2.66072 2.06925 2.07087 2.68676 2.68683 2.66804 2.07079 2.66888 2.07167 2.67277 2.07090 2.67221 2.07084 2.07049 2.01583 2.08731 2.03361 2.02618 2.09665 1.98857 2.13874 1.99458 2.07952 1.97587 2.02410 2.13859 2.02350 2.04721 2.04590 1.98580 1.91663 1.92747 1.97404 1.88338 1.87352 1.88584 1.92609 1.95427 1.91619 1.88702 1.88273 1.89576 2.20428 2.05782 2.02108 2.15295 1.91955 2.21065 2.14769 1.97520 2.16030 1.88548 1.87929 1.86679 1.95704 1.98001 1.89057 1.85744 1.84577 1.97250 1.85870 1.94827 1.97238 2.11375 2.06382 2.10561 2.07268 2.08191 2.12792 2.10339 2.08324 2.09653 2.08372 2.14634 2.05313 1.95138 1.92990 1.94636 1.87470 1.87164 1.88670 2.08126 2.10278 2.09906 2.11932 2.07179 2.09167 2.12326 2.09628 2.06271 2.11076 2.08373 2.08835 2.11152 2.08025 2.09120 2.09903 2.08890 2.09523 2.09800 2.08986 2.09532 2.08433 2.09922 2.09964 -0.01266 3.12041 -2.92085 -0.80376 1.22499 0.03669 2.63837 -2.46947 0.13220 -2.51819 0.05370 -0.00911 2.56278 2.79864 -1.40957 0.70628 1.58494 -2.62328 -0.50742 -0.96297 1.11199 -3.05534 -2.73843 -0.63551 1.47170 -1.51860 0.58432 2.69153 1.00318 3.10610 -1.06987 2.33320 -0.12541 -0.13984 -2.59844 2.55916 -0.57992 -2.48942 0.65469 -0.03414 3.10997 2.40276 -0.74771 -2.66158 0.47113 -0.18018 2.95253 0.00484 -3.13593 -3.13922 0.00320 -1.05518 3.13491 1.04025 2.08566 -0.00744 -2.10209 -1.38375 1.76106 2.83132 -0.30705 0.68261 -2.45576 -3.12221 0.05785 0.01609 -3.08704 -3.13769 -0.00424 0.00711 3.14056 -0.02931 3.10862 3.07275 -0.07250 -1.38349 0.70451 2.80435 1.79784 -2.39735 -0.29751 -0.01674 3.13893 3.13306 0.00554 0.02022 3.13091 -3.11791 -0.00722 -0.91671 2.27209 2.22128 -0.87310 0.00301 -3.10734 3.13056 0.02021 -3.09940 0.01372 -0.00414 3.10898 3.10428 -0.05971 0.00828 3.12747 -0.00188 3.13118 -3.11492 0.01814 -0.00642 3.13096 -3.12547 0.01191 0.00387 -3.13979 -3.12915 0.01036 0.00023 -3.13929 -3.13714 0.00653 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.001276 0.000343 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.648888e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 14 15 15 15 17 17 18 18 19 19 20 20 21 21 21 22 22 23 24 24 25 25 26 26 27 27 28 28 29 14 16 16 16 13 15 13 8 9 10 11 9 12 30 13 31 32 33 34 35 36 37 14 38 16 17 39 40 18 19 20 21 22 41 23 24 42 43 44 23 45 46 25 26 27 47 28 48 29 49 29 50 51 1.8138 1.418 1.4184 1.4168 1.3973 1.5135 1.2571 1.5507 1.5508 1.5289 1.5272 1.5659 1.47 1.0955 1.4896 1.0935 1.1052 1.1057 1.104 1.1063 1.1019 1.1055 1.3573 1.0979 1.4998 1.5085 1.1032 1.1039 1.4293 1.415 1.4303 1.5225 1.41 1.0965 1.423 1.4984 1.1082 1.1034 1.1009 1.408 1.095 1.0959 1.4218 1.4218 1.4119 1.0958 1.4123 1.0963 1.4144 1.0959 1.4141 1.0958 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A90 A91 13 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 32 32 33 7 7 7 35 35 36 8 8 14 5 5 6 1 1 12 5 5 5 17 17 39 2 2 2 3 3 4 15 15 18 17 17 20 17 17 22 18 18 23 18 18 18 42 42 43 19 19 23 20 20 22 20 20 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 15 10 11 10 11 11 12 30 12 30 30 13 31 13 31 31 32 33 34 33 34 34 35 36 37 36 37 37 14 38 38 6 9 9 12 16 16 17 39 40 39 40 40 3 4 14 4 14 14 18 19 19 20 21 21 22 41 41 23 24 24 42 43 44 43 44 44 23 45 45 22 46 46 25 26 26 27 47 47 28 48 48 29 49 49 29 50 50 28 51 51 115.4994 119.5952 116.5178 116.0912 120.1286 113.9362 122.5422 114.2795 119.1484 113.2072 115.9729 122.5312 115.9382 117.2958 117.2228 113.7783 109.8143 110.4359 113.105 107.9098 107.3444 108.0509 110.3575 111.9714 109.7893 108.1171 107.8731 108.6198 126.2951 117.9051 115.7996 123.3554 109.983 126.6596 123.052 113.1711 123.7769 108.0308 107.6748 106.959 112.13 113.4469 108.3218 106.4224 105.7542 113.0156 106.4953 111.6283 113.0106 121.1092 118.2477 120.6428 118.7558 119.2858 121.9204 120.5157 119.3604 120.1223 119.3886 122.9757 117.6353 111.8057 110.5758 111.5174 107.4126 107.2369 108.1001 119.247 120.4804 120.2678 121.4277 118.7047 119.8441 121.6541 120.1077 118.1848 120.9373 119.3889 119.6539 120.981 119.1892 119.8175 120.2655 119.6851 120.0476 120.2065 119.7403 120.0528 119.4232 120.276 120.3006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 13 13 13 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 30 30 7 7 9 9 30 30 7 7 8 8 31 31 8 8 38 38 1 1 1 12 12 12 5 5 39 39 40 40 15 15 19 19 15 15 18 18 17 17 21 21 17 17 17 20 20 20 17 17 41 41 18 18 24 24 18 18 23 23 19 19 45 45 20 20 26 26 20 20 25 25 24 24 47 47 24 24 48 48 25 25 49 49 26 26 50 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 13 13 15 15 15 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 6 9 17 39 40 12 30 12 30 13 31 13 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 13 31 13 31 14 38 14 38 14 38 5 6 5 6 5 6 1 16 1 16 2 3 4 2 3 4 18 19 18 19 18 19 20 21 20 21 22 41 22 41 23 24 23 24 42 43 44 42 43 44 23 45 23 45 22 46 22 46 25 26 25 26 20 46 20 46 27 47 27 47 28 48 28 48 29 49 29 49 29 50 29 50 28 51 28 51 27 51 27 -0.7269 178.7829 -167.3328 -46.0328 70.2053 2.1044 151.1706 -141.4915 7.5748 -144.2802 3.0767 -0.5229 146.834 160.3294 -80.7839 40.4465 90.7902 -150.3232 -29.0928 -55.1921 63.6946 -175.075 -156.8912 -36.4036 84.3312 -87.0008 33.4868 154.2215 57.4839 177.9715 -61.2938 133.6818 -7.1875 -8.012 -148.8813 146.6421 -33.2107 -142.619 37.5282 -1.9436 178.2035 137.6633 -42.8471 -152.5023 26.9872 -10.3269 169.1627 0.2781 -179.6719 -179.8663 0.1837 -60.46 179.6152 59.5997 119.4945 -0.4303 -120.4459 -79.288 100.896 162.2183 -17.5977 39.1065 -140.7095 -178.8892 3.3107 0.9224 -176.8777 -179.7759 -0.2434 0.4073 179.9397 -1.6802 178.112 176.0592 -4.1487 -79.2778 40.3566 160.6687 102.9945 -137.3711 -17.059 -0.9594 179.8466 179.5117 0.3177 1.1585 179.39 -178.6447 -0.4132 -52.5279 130.1787 127.2677 -50.0257 0.173 -178.0387 179.3688 1.157 -177.5823 0.7881 -0.2387 178.1317 177.8614 -3.4206 0.4752 179.1932 -0.1062 179.4044 -178.4722 1.0383 -0.368 179.392 -179.078 0.6819 0.2212 -179.8981 -179.2875 0.5932 0.0133 -179.8675 -179.7459 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400.6931095999997 AuxInfo=1/0/N:21,10,11,29,27,28,22,25,26,19,23,12,15,18,24,17,20,8,14,9,13,7,16,1,2,3,4,6,5/E:(2,3)(5,6)(8,9)(25,26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.3,21.3,28.1/rA:51ClFFFOO1CCCCCC3C3C3CCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s5s6s9;s1s12;s5;s2s3s4s14;s15;s17;s17;s18;s18;s19;s20s22;s20;s24;s24;s25;s26;s27s28;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s15;s19;s21;s21;s21;s22;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3652250 0.0473047 0.0448596 -18.76845 -10.16307 -10.03488 -9.98333 -9.95693 -9.94383 -9.93799 -9.92683 -9.92536 -9.91674 -9.91292 -9.91288 -9.90994 -9.90733 -9.90720 -9.90626 -9.90616 -9.90560 -9.90548 -9.90514 -9.90456 -9.89473 -9.89396 -9.88957 -9.20907 -7.03471 -7.02110 -7.02000 -1.23503 -1.14026 -1.13871 -1.04249 -0.96312 -0.85607 -0.83885 -0.81157 -0.78760 -0.73456 -0.73047 -0.71890 -0.69360 -0.68754 -0.68540 -0.66999 -0.65137 -0.64216 -0.62732 -0.59955 -0.57865 -0.57152 -0.55451 -0.54415 -0.54073 -0.53192 -0.52620 -0.51826 -0.51720 -0.50504 -0.48027 -0.47075 -0.46135 -0.45028 -0.44460 -0.42577 -0.42110 -0.41757 -0.41637 -0.41146 -0.40998 -0.40645 -0.40215 -0.39732 -0.38842 -0.38506 -0.38025 -0.37982 -0.37605 -0.37326 -0.37179 -0.37123 -0.36206 -0.35599 -0.35338 -0.35224 -0.34749 -0.34257 -0.33813 -0.33297 -0.32775 -0.32443 -0.32188 -0.31883 -0.30849 -0.30006 -0.29302 -0.28906 -0.27912 -0.27701 -0.26863 -0.24038 -0.23579 -0.23470 -0.22897 -0.22662 -0.22351 -0.07639 -0.05269 -0.05082 -0.03854 -0.03789 -0.03217 -0.01864 0.05347 0.06183 0.07530 0.08385 0.08834 0.09182 0.09212 0.09732 0.10008 0.10039 0.10482 0.11417 0.11537 0.12012 0.12113 0.12460 0.13165 0.13407 0.13974 0.14035 0.14250 0.14572 0.14946 0.15381 0.15548 0.15886 0.16211 0.16808 0.17191 0.17547 0.18600 0.18896 0.19401 0.19617 0.20553 0.20758 0.21049 0.21678 0.21865 0.22158 0.22591 0.22703 0.23108 0.23996 0.24428 0.25293 0.25659 0.26187 0.26962 0.27790 0.28191 0.28389 0.28590 0.29027 0.29667 0.30273 0.30858 0.31211 0.31394 0.32198 0.32635 0.33515 0.33872 0.34252 0.34542 0.35421 0.35670 0.36113 0.36510 0.36877 0.37230 0.37638 0.37769 0.38089 0.38706 0.39228 0.40040 0.40202 0.40493 0.41022 0.42029 0.42236 0.42383 0.42899 0.43509 0.43742 0.43978 0.44840 0.45184 0.45779 0.46049 0.47114 0.47472 0.47693 0.48325 0.48990 0.49870 0.50784 0.51096 0.51927 0.52885 0.52946 0.53487 0.54378 0.54943 0.56033 0.56494 0.57550 0.59857 0.60759 0.61724 0.62465 0.63101 0.63985 0.64126 0.65191 0.65883 0.66484 0.67473 0.68806 0.69305 0.70347 0.71495 0.72353 0.74561 0.74919 0.75133 0.76132 0.76878 0.78120 0.79391 0.80279 0.83556 0.84363 0.85881 0.87347 0.87844 0.88238 0.89101 0.90131 0.91420 0.91589 0.91964 0.92230 0.94285 0.95315 0.95343 0.95681 0.96620 0.97547 0.98336 1.00677 1.01688 1.01940 1.03234 1.03981 1.07609 1.08699 1.09567 1.10198 1.10392 1.11165 1.11410 1.13301 1.13771 1.14494 1.15432 1.16188 1.16290 1.17782 1.18698 1.19668 1.20681 1.23313 1.23850 1.25204 1.25760 1.27091 1.29053 1.29063 1.31604 1.35084 1.39557 1.45418 1.47648 1.48351 1.51368 1.69311 1.79330 1.80949 1.86181 2.19019 5.86580 5.88458 5.92167 8.83717 22.25151 22.29334 22.38567 22.43736 22.44643 22.53568 22.54272 22.55549 22.56807 22.60448 22.61901 22.62384 22.63970 22.65935 22.66477 22.67079 22.68213 22.68309 22.71944 22.72785 22.72918 22.80278 22.84059 41.52480 41.54945 52.90692 52.93691 53.06132 217.75199 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 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1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -5.1688 0.7772 -0.7199 5.2762 -202.9568 -167.7626 -176.2361 -3.5583 -3.6116 4.5446 -20.6383 14.5559 6.0824 -3.5583 -3.6116 4.5446 -491.0685 -54.4067 -34.2638 -72.5557 -3.9108 36.0430 -56.9766 -11.7217 -38.2380 10.3433 -26509.6170 -2584.0570 -1191.2326 -694.1398 -228.2760 -274.6316 -20.8701 -128.3086 -25.1849 -4367.4906 -4240.6297 -638.7643 54.8331 22.9695 -30.7683 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400.6931095999997 AuxInfo=1/0/N:21,10,11,29,27,28,22,25,26,19,23,12,15,18,24,17,20,8,14,9,13,7,16,1,2,3,4,6,5/E:(2,3)(5,6)(8,9)(25,26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.3,21.3,28.1/rA:51ClFFFOO1CCCCCC3C3C3CCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s5s6s9;s1s12;s5;s2s3s4s14;s15;s17;s17;s18;s18;s19;s20s22;s20;s24;s24;s25;s26;s27s28;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s15;s19;s21;s21;s21;s22;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2744626 0.0472847 0.0461928 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= 304 306 310 311 312 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 24753 NPrTT= 125924 LenC2= 18131 LenP2D= 54151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 5.77D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 309 309 309 309 309 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1797.29530037018 -1797.32842604008 -0.033125669901 -1797.73634066411 -0.407914624036 -1797.30377049216 0.432570171955 -1797.85113087822 -0.547360386066 -1797.88210980624 -0.030978928011 -1797.88646958272 -0.004359776487 -1797.88668003053 -0.000210447812 -1797.88668806009 -0.000008029556 -1797.88703563764 -0.000347577550 -1797.88704521806 -0.000009580422 -1797.88703898237 0.000006235688 -1797.88704910048 -0.000010118108 -1797.88704925494 -0.000000154457 -1797.88704925818 -0.000000003241 -1797.88704925851 -0.000000000329 -1797.88704925862 -0.000000000114 -1797.88704925864 -0.000000000020 -1797.88704926 18 1.792548318293e+03 -9.754192796617e+03 3.398381204225e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373648 IEndB= 373648 NGot= 939524096 MDV= 939284395 LenX= 939284395 LenY= 939166990 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. -2.03355548e+00 3.05771116e-01 -2.83221549e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 17 9 9 9 8 8 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 -0.003959800 0.030952061 0.025404218 0.032165408 0.028659672 0.008731243 -0.007598659 0.000688562 -0.050930585 0.015410344 -0.046087634 0.010495752 0.012268031 0.016763528 -0.021779134 -0.004682232 -0.022094442 0.047558705 -0.009215581 0.024198758 -0.006651120 0.021595793 -0.008277194 0.013706723 -0.016305836 -0.024825164 -0.006280801 0.002715190 0.007612354 -0.012597202 -0.008822948 0.007944614 0.009745076 0.012498169 -0.012913710 -0.013015498 0.022136630 0.016554318 -0.029926302 -0.006950430 -0.011335437 -0.003228984 -0.026298600 -0.023863422 0.019694200 -0.022625530 0.008784528 0.017519459 0.010093955 -0.007728248 0.001166849 0.002540699 0.014811409 0.007194509 0.000953958 -0.008989566 -0.004274025 0.003174890 -0.013026535 -0.006248366 0.004624473 0.009002157 0.003107512 -0.001693985 -0.009209780 -0.007560528 -0.005408557 -0.007953421 -0.008441773 -0.004362889 0.005315187 0.000832737 -0.008091551 -0.003566157 0.009134304 0.003493719 0.008307931 -0.009210168 -0.008262245 -0.000152272 0.007454302 0.000826498 0.008923584 -0.006468730 -0.008785921 0.011053109 0.001431366 -0.003720984 0.001044488 0.007684952 -0.000044102 -0.000459794 -0.007127226 -0.005711695 0.002487248 -0.002376736 0.004162907 0.005977343 -0.000163907 0.003935099 -0.003249435 -0.002823217 -0.006901747 0.002208523 -0.002468671 -0.000675180 -0.003581803 0.005325738 0.002406489 0.005728915 0.000829647 0.003247843 -0.005123116 -0.006294850 0.002646478 -0.005448760 0.001582879 0.001539012 0.003628782 0.004707325 0.005215870 -0.004355824 0.000738244 0.001294606 0.000449727 0.008507872 0.007456176 -0.000743773 0.002735183 -0.007408678 0.001628195 -0.001916890 -0.001607524 -0.004789182 -0.004092398 -0.005225730 0.002854284 -0.001499344 0.001673972 -0.005737967 0.002060572 0.004945696 -0.002516745 -0.003065925 -0.004998184 -0.000211681 0.004551207 0.000600597 0.005410001 -0.004079560 -0.004263912 0.005251780 0.000621366 0.050930585 0.012301475 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1797.93785459482 -1797.93787088740 -0.000016292577 -1797.93787076473 0.000000122671 -1797.93787096058 -0.000000195854 -1797.93787097723 -0.000000016649 -1797.93787098109 -0.000000003858 -1797.93787098126 -0.000000000175 -1797.93787098133 -0.000000000070 -1797.93787098126 0.000000000070 -1797.93787098 9 1.790146114384e+03 -9.605484424124e+03 3.325658351164e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373648 IEndB= 373648 NGot= 939524096 MDV= 939284395 LenX= 939284395 LenY= 939166990 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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22.508124 22.537846 22.548085 22.556890 22.603435 22.609256 22.613128 22.625278 22.637373 22.638853 22.645602 22.656870 22.670128 22.697589 22.709802 22.712947 22.772587 22.802289 41.496702 41.564174 52.895064 52.911369 53.046985 217.743947 137.016852 37.166825 37.166915 37.166971 29.115572 29.116983 15.965668 15.956752 15.954849 15.957410 15.954319 15.959404 15.955682 15.954806 15.955051 15.954226 15.953740 15.954040 15.954388 15.955808 15.955445 15.956362 15.954178 15.954597 15.955446 15.954683 15.956358 15.956082 15.955223 21.398517 20.478878 20.498375 20.498145 3.293459 3.869282 3.879214 2.478839 2.798800 1.731374 2.095674 1.480609 1.497640 2.365529 1.591315 1.526715 1.596087 1.734094 1.695812 1.810887 1.662237 1.433730 1.562147 1.890850 1.893996 1.673931 1.460861 2.142295 1.598516 1.705138 2.656919 1.640076 1.720263 1.688130 1.091311 1.500675 1.139995 1.212870 1.344737 2.017782 1.428362 1.401146 1.441966 1.353064 1.345465 3.036936 1.745275 2.965581 1.328980 1.149642 1.365975 1.161688 1.306480 2.690133 2.381528 2.447618 1.337245 2.297716 1.170530 1.225778 3.507234 1.531453 2.014860 1.207747 1.316132 1.396338 1.396930 1.449053 1.478155 1.490838 1.759085 1.581735 2.453872 1.610615 2.198113 1.320677 2.115257 1.755125 1.140270 1.445752 1.232366 1.957537 1.450256 1.597635 2.265941 2.811105 1.405479 1.503820 3.997765 2.888286 2.099536 1.517546 2.530312 1.624668 1.454299 1.463370 1.438999 1.406140 1.464677 1.334463 1.434042 1.404881 1.318080 1.278699 1.161453 1.049960 1.311328 1.158561 1.117120 1.256216 1.485979 1.310575 1.311121 1.415579 1.206611 1.613943 1.334505 1.278716 1.272194 1.447810 1.338486 1.321454 1.138850 1.435603 1.517278 1.060124 1.480156 1.789757 1.066825 1.466153 1.390347 1.334383 1.420379 1.624753 1.361976 1.214203 1.694849 1.640636 1.529102 1.485772 1.416742 1.471546 1.484381 1.790887 1.714615 1.681345 1.855655 1.747647 1.534504 1.417991 1.451850 1.862735 1.891547 2.043523 1.699470 1.644114 1.854085 1.801732 1.748506 1.635559 2.028514 1.899394 2.119763 1.779708 2.152041 1.965536 1.993691 1.889256 1.598444 1.789759 1.930257 2.082782 1.946988 2.174176 1.955960 1.924932 2.221278 2.263563 2.183516 2.081073 2.193982 2.146502 1.901134 2.094345 1.812537 1.969521 2.501182 2.356628 1.961458 1.902242 1.929740 2.215212 1.880595 2.110906 2.025018 2.019662 1.872989 1.935973 2.133292 2.827514 2.029664 2.851758 2.320332 2.918924 2.679930 2.376083 2.047263 2.487625 2.320328 2.641383 2.404714 2.693065 2.711380 2.817605 2.565727 2.631357 3.065759 2.911443 2.517006 2.888477 2.877530 3.043603 2.867165 2.935160 2.570430 2.896770 2.983129 2.846942 2.797178 2.992501 2.963921 2.799524 3.068488 3.038428 3.433764 2.944923 3.025710 2.977229 3.098451 3.029017 3.042526 2.993391 3.075214 3.083203 2.853836 2.836110 3.162207 2.930443 3.166371 2.763034 2.777600 3.141374 2.872192 2.673585 3.122233 2.806344 2.863867 3.238820 3.092427 2.742214 2.857122 2.794671 2.943314 2.872483 2.842247 2.719851 2.756333 2.661431 2.864925 3.091357 2.991766 2.946962 2.882182 2.942563 2.930965 5.015522 6.219162 5.466149 6.307076 6.495799 16.514051 16.576638 16.519577 34.875654 57.404269 57.410105 57.409910 57.404395 57.394791 57.411567 57.409541 57.407186 57.410015 57.409163 57.399543 57.402599 57.389679 57.387509 57.386320 57.386355 57.396884 57.396252 57.394144 57.397746 57.396361 57.381305 57.385259 105.850234 105.838533 135.442647 135.439697 135.432788 561.985595 1.790146114384D+03 PT38978.600S 2017-05-19T17:07:46.000+02:00 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 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74383 1.22402 0.97465 1.00967 1.09134 0.93642 1.80396 1.78967 1.79477 0.22661 0.22801 0.22779 0.94571 0.76106 0.82377 0.93296 0.67720 0.78815 1.13098 0.86125 1.03101 0.89676 1.25750 1.27975 1.39900 0.38895 0.40528 0.48184 1.13098 0.86127 1.02950 0.90022 1.41880 1.40772 1.10949 0.49548 0.49460 0.29120 1.13098 0.86126 1.02995 0.90010 1.36490 1.16656 1.40369 0.46138 0.33118 0.48607 1.13233 0.85927 0.95060 0.87834 1.00739 1.23425 1.21215 0.13368 0.41754 0.38733 1.13248 0.85919 0.97497 0.84252 1.28495 1.04263 1.07247 0.42444 0.34600 0.22900 1.17422 0.81404 0.74503 0.38001 0.88007 0.84425 0.91011 0.05082 -0.06533 -0.10412 1.17409 0.81415 0.73466 0.50627 0.84772 0.92958 0.94175 0.00132 0.11992 0.20779 1.17408 0.81408 0.73271 0.54320 0.89111 0.89433 0.93497 0.10426 0.07558 0.21988 1.17418 0.81425 0.72604 0.70961 0.93444 0.92471 0.88575 0.21819 0.20802 0.15849 1.17417 0.81424 0.72582 0.71070 0.91574 0.92137 0.91016 0.19731 0.20144 0.18871 1.17438 0.81391 0.76025 0.44814 0.90890 0.87366 0.82954 -0.01800 0.09405 0.20314 1.17451 0.81383 0.80523 0.22606 0.84242 0.78542 0.85975 0.05308 0.14884 0.10155 1.17428 0.81399 0.74571 0.61216 0.93175 0.84276 0.85174 0.13898 0.03749 0.11741 1.17424 0.81406 0.73773 0.71319 0.80886 0.93935 0.90820 0.04980 0.20591 0.14759 1.17466 0.81382 0.82263 0.18880 0.87635 0.72479 0.76794 0.10009 0.08283 0.07331 1.17428 0.81381 0.75177 0.37598 0.88192 0.90452 0.84667 -0.09731 -0.09629 0.02184 1.17434 0.81370 0.75439 0.41530 0.89209 0.88245 0.83410 0.00410 0.00299 0.13970 1.17435 0.81397 0.75336 0.55164 0.89722 0.90091 0.83590 0.16840 0.18640 0.15316 1.17426 0.81371 0.75434 0.40940 0.89728 0.89778 0.85428 -0.07600 -0.01344 0.09282 1.17412 0.81420 0.72010 0.74344 0.93984 0.91260 0.91078 0.23129 0.21138 0.21671 1.17436 0.81410 0.75402 0.51177 0.88727 0.89897 0.84395 0.03270 0.13173 0.19373 1.17436 0.81395 0.75421 0.53704 0.90546 0.88455 0.84052 0.22368 0.07540 0.19548 1.17428 0.81375 0.75391 0.43695 0.87378 0.90441 0.86340 -0.01606 -0.07216 -0.00565 1.17435 0.81395 0.75251 0.53401 0.86361 0.91210 0.85792 0.10680 0.19236 0.19413 1.17435 0.81395 0.75208 0.53371 0.87901 0.89249 0.86220 0.21470 0.06041 0.21847 1.17438 0.81411 0.75606 0.50943 0.87263 0.89377 0.85807 0.17768 0.00073 0.17197 1.17438 0.81411 0.75611 0.50759 0.86003 0.90925 0.85510 0.05696 0.14750 0.14614 1.17438 0.81413 0.75497 0.52205 0.87027 0.90776 0.84815 0.14176 0.12144 0.09343 0.51083 0.17412 0.51507 0.20314 0.51314 0.25844 0.51257 0.25918 0.51565 0.25774 0.51274 0.26617 0.51496 0.25583 0.51260 0.25678 0.51402 0.23864 0.51701 0.24384 0.51775 0.23628 0.52075 0.23519 0.51292 0.24332 0.51520 0.23943 0.51340 0.22169 0.52062 0.24456 0.51901 0.22264 0.51921 0.23085 0.51903 0.22907 0.52062 0.24615 0.52067 0.24571 0.52040 0.24539 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74385 1.22399 0.97508 1.00950 1.09482 0.93221 1.80107 1.79110 1.79487 0.22729 0.22828 0.22786 0.90350 0.77451 0.82367 0.91421 0.73940 0.79920 1.13104 0.86123 1.03231 0.91253 1.09813 1.39504 1.41177 0.32197 0.49351 0.49408 1.13103 0.86124 1.03141 0.90961 1.37861 1.23702 1.29332 0.48340 0.40525 0.43239 1.13104 0.86123 1.03241 0.91239 1.41147 1.18040 1.31324 0.49525 0.37149 0.44120 1.13246 0.85919 0.95475 0.90865 1.00591 1.18645 1.20556 0.20063 0.39969 0.41845 1.13253 0.85916 0.97452 0.86180 1.26614 1.07071 1.04134 0.43996 0.34458 0.26908 1.17437 0.81409 0.74054 0.43039 0.84936 0.83238 0.88437 0.09439 -0.07258 -0.06160 1.17422 0.81411 0.73296 0.57437 0.82604 0.92104 0.91355 0.07722 0.15217 0.08309 1.17422 0.81409 0.73238 0.59288 0.82410 0.90373 0.93342 0.05971 0.13737 0.20673 1.17423 0.81430 0.72571 0.71278 0.93096 0.87305 0.91253 0.22795 0.15372 0.19811 1.17421 0.81430 0.72370 0.72213 0.92611 0.94847 0.84880 0.21381 0.23669 0.12929 1.17442 0.81395 0.76267 0.46626 0.83873 0.85650 0.89949 0.01991 0.04525 0.10632 1.17463 0.81392 0.80529 0.24243 0.81501 0.80956 0.81927 0.03982 0.12765 0.08576 1.17437 0.81403 0.73694 0.66741 0.91268 0.84264 0.81722 0.15560 0.08083 0.06683 1.17440 0.81402 0.74030 0.74289 0.81066 0.87504 0.90834 0.08364 0.18465 0.15032 1.17488 0.81378 0.81489 0.29762 0.75252 0.69088 0.83897 0.09207 0.08522 0.07076 1.17434 0.81389 0.75056 0.41446 0.86553 0.89729 0.83733 -0.08809 -0.08917 0.02387 1.17442 0.81377 0.75125 0.46825 0.86951 0.87276 0.82264 0.00444 -0.00859 0.13202 1.17440 0.81401 0.75394 0.56179 0.88345 0.89373 0.83188 0.19288 0.16005 0.16933 1.17436 0.81382 0.75085 0.46680 0.87073 0.88200 0.84659 -0.06876 -0.03094 0.06289 1.17416 0.81426 0.71941 0.75115 0.94551 0.88697 0.90705 0.24690 0.18681 0.22093 1.17439 0.81413 0.75322 0.52841 0.87014 0.90095 0.84215 0.04712 0.14870 0.16708 1.17440 0.81398 0.75361 0.56095 0.89077 0.87981 0.83713 0.19725 0.07350 0.21838 1.17437 0.81384 0.75139 0.47326 0.84944 0.82608 0.92024 0.01194 0.10217 -0.21084 1.17439 0.81399 0.75219 0.55483 0.85827 0.82187 0.92995 0.09694 0.18460 0.19422 1.17440 0.81400 0.75180 0.56224 0.86167 0.82463 0.92265 0.16750 0.16863 0.16206 1.17442 0.81414 0.75470 0.52548 0.85872 0.81770 0.92804 0.13034 0.16692 0.06542 1.17442 0.81414 0.75495 0.52669 0.85091 0.81850 0.93403 0.08972 0.15701 0.10873 1.17442 0.81417 0.75507 0.53740 0.86596 0.82662 0.90908 0.17964 0.20481 -0.02460 0.50749 0.19979 0.51073 0.21220 0.50871 0.26001 0.50753 0.26445 0.51308 0.27587 0.50833 0.27879 0.50605 0.22704 0.50851 0.27155 0.50697 0.25380 0.51164 0.23922 0.51371 0.25103 0.51606 0.24527 0.50823 0.26372 0.50930 0.23227 0.50968 0.23087 0.51574 0.25245 0.51587 0.23110 0.51681 0.24062 0.51573 0.23552 0.51608 0.25613 0.51598 0.25679 0.51579 0.25352 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 Cl F F F O O 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 -0.004411 -0.151615 -0.163285 -0.150109 -0.271732 -0.259816 0.314264 -0.268782 -0.378626 -0.723349 -0.737529 0.016499 0.266669 -0.268554 -0.484264 0.368406 0.399996 0.099528 -0.435469 0.231657 -0.853147 -0.246288 -0.399773 0.288105 -0.381256 -0.409576 -0.235878 -0.229089 -0.242579 0.292715 0.277069 0.231281 0.228021 0.211057 0.212874 0.266912 0.219946 0.239226 0.249148 0.235255 0.238675 0.228059 0.258424 0.259450 0.231812 0.253031 0.242575 0.248756 0.227795 0.227233 0.230691 0.00000 -1.84502833e+00 1.21253490e+00 5.68756567e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6896 3.0820 1.4456 5.7949 -195.8741 -169.3468 -177.4034 7.8479 14.1947 3.7760 -14.9993 11.5280 3.4713 7.8479 14.1947 3.7760 -370.5919 87.6563 91.0952 -27.5904 155.1008 116.6561 -96.8646 53.4709 25.0007 -7.4707 -25303.0346 -2456.9820 -2581.4962 281.5071 658.8150 716.5263 -133.8825 68.7674 -175.7822 -4311.1189 -4407.8647 -835.9128 -135.9755 62.7138 244.0176 0 -1797.937871 2.796E-9 6.199E-6 -11.1515968,8.570753,2.5808438,5.8347098,10.5533896,2.8074006 C01 [X(C23H22Cl1F3O2)] -1.8450283 1.2125349 0.5687566 @ 0.000001406 -0.000000081 0.000007414 -0.000016568 -0.000009975 0.000002012 -0.000000384 -0.000008241 0.000001813 -0.000000168 -0.000022677 0.000003822 -0.000009410 0.000003686 -0.000001054 -0.000002743 0.000013550 0.000001238 -0.000006303 0.000002184 -0.000012841 0.000001234 0.000001231 0.000001381 -0.000002311 0.000003419 0.000005215 0.000000774 0.000000462 -0.000006823 -0.000003882 0.000009910 -0.000000415 0.000005885 0.000000267 0.000003983 0.000015347 -0.000000282 0.000008609 -0.000000070 -0.000001303 0.000005892 0.000001800 0.000004436 0.000005920 0.000016880 0.000007100 0.000011524 0.000002428 -0.000004399 0.000004509 -0.000003446 -0.000002342 0.000004004 0.000001008 -0.000000947 0.000010822 -0.000002117 0.000003635 0.000000810 0.000000541 0.000006151 -0.000001531 -0.000002750 -0.000001697 0.000010154 0.000004930 -0.000006355 0.000005095 0.000000650 -0.000008004 -0.000001926 0.000001118 0.000004664 -0.000003263 -0.000001652 -0.000008491 -0.000002496 -0.000000198 -0.000000876 -0.000006501 0.000000147 -0.000009400 -0.000006211 0.000000191 -0.000004011 -0.000008158 -0.000000526 0.000004756 0.000002758 0.000000999 -0.000001694 -0.000001279 0.000001316 0.000004719 -0.000008559 0.000000692 0.000002582 -0.000012063 -0.000001749 -0.000001490 -0.000009755 0.000001205 0.000012201 -0.000007789 -0.000000388 0.000010768 -0.000000403 -0.000000325 0.000011375 -0.000004047 -0.000002714 -0.000005465 -0.000004398 -0.000000893 0.000005838 0.000009059 -0.000002265 0.000007787 0.000002139 -0.000000322 -0.000001117 0.000012622 0.000000401 0.000007808 -0.000002035 -0.000000312 0.000004031 -0.000004389 0.000000177 0.000002024 -0.000005088 0.000000464 -0.000007202 0.000013563 0.000000137 -0.000008828 0.000007652 -0.000001015 0.000003792 -0.000002339 0.000000934 -0.000009771 -0.000001709 -0.000000031 0.000002878 -0.000007973 0.000001220 -0.000011772 -0.000007829 0.000000660 -0.000004836 -0.000011136 400.6931095999997 AuxInfo=1/0/N:21,10,11,29,27,28,22,25,26,19,23,12,15,18,24,17,20,8,14,9,13,7,16,1,2,3,4,6,5/E:(2,3)(5,6)(8,9)(25,26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.3,21.3,28.1/rA:51ClFFFOO1CCCCCC3C3C3CCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s5s6s9;s1s12;s5;s2s3s4s14;s15;s17;s17;s18;s18;s19;s20s22;s20;s24;s24;s25;s26;s27s28;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s15;s19;s21;s21;s21;s22;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000054901 EM64L-G09RevD.01 19-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C23H22ClF3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 400.6931095999997 0 1 AuxInfo=1/0/N:21,10,11,29,27,28,22,25,26,19,23,12,15,18,24,17,20,8,14,9,13,7,16,1,2,3,4,6,5/E:(2,3)(5,6)(8,9)(25,26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.3,21.3,28.1/rA:51ClFFFOO1CCCCCC3C3C3CCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s5s6s9;s1s12;s5;s2s3s4s14;s15;s17;s17;s18;s18;s19;s20s22;s20;s24;s24;s25;s26;s27s28;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s15;s19;s21;s21;s21;s22;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3534.inp" -scrdir="/scratch/" chk=000054901-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 000054901 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 35 19 19 19 16 16 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 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 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 3 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000190 0.000052 0.066209 0.023933 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.166896e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2691.7421358987 342 796 342 110 110 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 51 51 51 1.00e+00 60 F C23H22ClF3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 400.6931095999997 AuxInfo=1/0/N:21,10,11,29,27,28,22,25,26,19,23,12,15,18,24,17,20,8,14,9,13,7,16,1,2,3,4,6,5/E:(2,3)(5,6)(8,9)(25,26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,19.3,21.3,28.1/rA:51ClFFFOO1CCCCCC3C3C3CCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s5s6s9;s1s12;s5;s2s3s4s14;s15;s17;s17;s18;s18;s19;s20s22;s20;s24;s24;s25;s26;s27s28;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s15;s19;s21;s21;s21;s22;s23;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2744626 0.0472847 0.0461928 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= 24753 NPrTT= 125924 LenC2= 18131 LenP2D= 54151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 5.77D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 308 308 308 309 309 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1797.39128791350 -1796.76463312078 0.626654792711 -1797.43332599333 -0.668692872545 -1795.24746028805 2.185865705281 -1797.81863321126 -2.571172923211 -1797.83274012726 -0.014106916000 -1797.93369393874 -0.100953811485 -1797.93684344856 -0.003149509816 -1797.93752164519 -0.000678196630 -1797.93761023121 -0.000088586019 -1797.93762261044 -0.000012379226 -1797.93783522162 -0.000212611180 -1797.93784449838 -0.000009276766 -1797.93784110486 0.000003393518 -1797.93784529404 -0.000004189178 -1797.93784546667 -0.000000172628 -1797.93784547251 -0.000000005839 -1797.93784547308 -0.000000000573 -1797.93784547318 -0.000000000096 -1797.93784547313 0.000000000047 -1797.93784547 20 1.790146207883e+03 -9.605484407443e+03 3.325658218188e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 374212 IEndB= 374212 NGot= 939524096 MDV= 939283831 LenX= 939283831 LenY= 939166426 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523240 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= 600000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.55D-14 1.00D-09 XBig12= 5.69D+02 1.08D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.55D-14 1.00D-09 XBig12= 1.16D+02 2.02D+00. 153 vectors produced by pass 2 Test12= 2.55D-14 1.00D-09 XBig12= 5.10D-01 9.97D-02. 153 vectors produced by pass 3 Test12= 2.55D-14 1.00D-09 XBig12= 4.21D-04 2.46D-03. 106 vectors produced by pass 4 Test12= 2.55D-14 1.00D-09 XBig12= 9.88D-08 2.18D-05. 8 vectors produced by pass 5 Test12= 2.55D-14 1.00D-09 XBig12= 1.03D-11 2.46D-07. 3 vectors produced by pass 6 Test12= 2.55D-14 1.00D-09 XBig12= 4.57D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 729 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 361.060 15.140 251.469 53.521 7.584 229.166 550.668 40.769 475.166 131.240 0.023 430.938 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8311.100S 2017-05-19T17:42:40.000+02:00 -100.72846 -24.31564 -24.30639 -24.30623 -18.81405 -18.76847 -10.16540 -10.03900 -9.99587 -9.96331 -9.95800 -9.95738 -9.94530 -9.94474 -9.92714 -9.92297 -9.92237 -9.92176 -9.91322 -9.91290 -9.91273 -9.91233 -9.91182 -9.91165 -9.91118 -9.91110 -9.91058 -9.89838 -9.89430 -9.20721 -7.03346 -7.01892 -7.01867 -1.19469 -1.12058 -1.11344 -1.01298 -0.93644 -0.83777 -0.82028 -0.79882 -0.77800 -0.73337 -0.72433 -0.71207 -0.69150 -0.68239 -0.67890 -0.66835 -0.64569 -0.64038 -0.62415 -0.59744 -0.56924 -0.56533 -0.55230 -0.53252 -0.52579 -0.52134 -0.52077 -0.51604 -0.50072 -0.49656 -0.47381 -0.46810 -0.45152 -0.44639 -0.43811 -0.42160 -0.41996 -0.41694 -0.41065 -0.40489 -0.39699 -0.39620 -0.39302 -0.39264 -0.38406 -0.38079 -0.37704 -0.37309 -0.37206 -0.37038 -0.36937 -0.36714 -0.36306 -0.35804 -0.35045 -0.34955 -0.34803 -0.34482 -0.33751 -0.33437 -0.32478 -0.32438 -0.32256 -0.31658 -0.30988 -0.30025 -0.29668 -0.29458 -0.29121 -0.27131 -0.26389 -0.24850 -0.23970 -0.23835 -0.23231 -0.22415 -0.21234 -0.08848 -0.06264 -0.05441 -0.05300 -0.04984 -0.04306 -0.02349 0.03688 0.04300 0.04799 0.07297 0.07444 0.07488 0.07766 0.08210 0.08543 0.09122 0.09537 0.10052 0.10362 0.11235 0.11421 0.11439 0.12087 0.12400 0.12777 0.13011 0.13402 0.13665 0.14128 0.14862 0.14947 0.15705 0.16301 0.16517 0.16865 0.17356 0.18131 0.18376 0.18805 0.19272 0.19592 0.20397 0.20785 0.20849 0.21223 0.21539 0.22016 0.22433 0.23207 0.23647 0.23974 0.24614 0.25188 0.25562 0.26211 0.26773 0.27634 0.28189 0.28274 0.28591 0.29161 0.29483 0.29686 0.30285 0.31067 0.31490 0.31936 0.32607 0.32911 0.33055 0.33519 0.34173 0.34876 0.35121 0.35337 0.36288 0.36642 0.36757 0.37131 0.37368 0.37799 0.37990 0.38280 0.38540 0.39326 0.39515 0.39709 0.40105 0.40736 0.41250 0.41500 0.41895 0.42031 0.42436 0.43670 0.44332 0.44520 0.45304 0.45672 0.46824 0.47711 0.48148 0.48844 0.49755 0.50238 0.50735 0.51102 0.51994 0.52543 0.52854 0.54184 0.54916 0.55589 0.57303 0.58346 0.58935 0.60549 0.61280 0.61513 0.62665 0.63022 0.64257 0.64299 0.65283 0.66506 0.68066 0.68485 0.70414 0.70978 0.72070 0.73595 0.74064 0.75025 0.75425 0.76252 0.77064 0.78080 0.78930 0.81731 0.83684 0.84993 0.85368 0.85762 0.87005 0.88156 0.88814 0.89668 0.91327 0.91857 0.92512 0.93113 0.93943 0.95191 0.95505 0.96603 0.97168 0.98266 0.99162 1.00173 1.01604 1.03219 1.03622 1.05921 1.07202 1.07541 1.08737 1.08830 1.09919 1.10336 1.11597 1.13126 1.13428 1.15536 1.15704 1.16282 1.17186 1.17744 1.18204 1.19264 1.21158 1.21568 1.22869 1.23840 1.26375 1.27563 1.27805 1.33722 1.34715 1.37104 1.40949 1.43162 1.47047 1.49451 1.66139 1.77492 1.78902 1.82349 2.15907 5.86074 5.88870 5.90589 8.83979 22.24186 22.28811 22.36760 22.43027 22.43337 22.50812 22.53785 22.54808 22.55689 22.60343 22.60926 22.61313 22.62528 22.63737 22.63885 22.64560 22.65687 22.67013 22.69759 22.70979 22.71295 22.77259 22.80229 41.49669 41.56416 52.89507 52.91137 53.04698 217.74396 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 Cl F F F O O 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 -0.004415 -0.151602 -0.163255 -0.150106 -0.271714 -0.259788 0.314324 -0.268754 -0.378654 -0.723362 -0.737558 0.016486 0.266635 -0.268475 -0.484335 0.368343 0.400082 0.099955 -0.435540 0.231319 -0.853167 -0.246326 -0.399624 0.288087 -0.381281 -0.409651 -0.235812 -0.229117 -0.242591 0.292642 0.277075 0.231282 0.228038 0.211068 0.212877 0.266893 0.219961 0.239203 0.249152 0.235266 0.238661 0.228043 0.258401 0.259441 0.231804 0.253003 0.242598 0.248775 0.227770 0.227245 0.230699 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl F F F O O C C C C C C C C C C C C C C C C C C C C C C C -0.004415 -0.151602 -0.163255 -0.150106 -0.271714 -0.259788 0.314324 0.023888 -0.101579 -0.052974 -0.037827 0.255690 0.266635 -0.268475 0.000083 0.368343 0.400082 0.099955 -0.196879 0.231319 -0.107281 -0.014521 -0.146622 0.288087 -0.138683 -0.160877 -0.008042 -0.001872 -0.011892 0.00000 1.92411228e+00 1.04656766e+00 6.33584115e-01 3.61060084e+02 1.51402113e+01 2.51469262e+02 5.35213827e+01 7.58360896e+00 2.29166459e+02 -6.5985 -2.2162 0.0010 0.0011 0.0012 2.9803 6.1651 13.4444 19.8675 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1.8713 13.3987 19.8463 22.0335 36.3811 41.8739 60.5122 63.7164 69.4170 82.2778 92.7820 116.3009 133.1513 152.0161 157.7286 165.5144 170.4047 185.0370 194.4478 203.3722 217.4029 238.2962 246.6037 268.5513 283.5415 290.7442 322.7853 326.1258 333.8852 337.5636 359.0806 375.0908 406.0267 410.3038 427.7138 432.6532 454.7615 489.3691 504.9158 510.2177 522.5417 541.6114 575.7795 583.5608 595.0857 608.7731 620.2360 631.9769 655.8767 665.1775 706.9507 715.9203 725.2284 740.4061 764.9618 790.0870 799.2731 804.8177 846.2728 854.1334 858.1123 874.8022 895.7426 908.2355 917.4994 927.9944 947.2516 959.6344 966.3757 975.8313 980.8759 987.9521 990.4715 994.7319 996.6173 997.6434 1016.3047 1020.1984 1033.0165 1043.1388 1051.3162 1076.4219 1081.4808 1088.4738 1114.5019 1120.0475 1127.3343 1171.3175 1172.7928 1183.8357 1190.3457 1193.2448 1208.2564 1208.6148 1241.9649 1263.0994 1279.9113 1286.6997 1291.9155 1314.6583 1337.9091 1358.7054 1364.9223 1371.2351 1393.4071 1401.2054 1404.3305 1419.0559 1426.9325 1446.5860 1453.9884 1464.4225 1468.0694 1471.3094 1479.8804 1485.3974 1487.3979 1491.2210 1493.2776 1581.0891 1594.6231 1600.9291 1611.6019 1619.1050 1658.4778 2974.3223 2981.1583 2983.5462 3021.2069 3060.5308 3067.2800 3075.2319 3083.0813 3085.2072 3103.5026 3106.1280 3122.5204 3124.2279 3125.7051 3127.2437 3135.0947 3136.7235 3140.4620 3148.8283 3153.7827 3160.1743 3164.8383 6.4106 6.2922 7.0713 10.0138 4.8659 13.7942 4.5878 7.2418 4.0932 5.3399 4.6571 4.9376 4.5611 1.8697 4.3888 1.8350 1.9793 4.7467 2.0961 2.1109 3.4052 2.0170 3.4757 3.6096 5.0692 5.0822 3.9709 4.1588 3.0670 5.8272 3.6083 2.8038 2.9824 5.1834 3.6102 4.2769 3.8464 11.1536 3.2459 3.5235 3.6970 3.8567 8.5795 5.9981 8.9251 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