Gaussian 09 GINC-KIMIK2064 CBGUSER 000275827 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 419.77239999999966 0 1 AuxInfo=1/0/N:29,30,27,28,22,23,21,20,24,25,17,19,16,15,26,18,13,14,12,11,9,10,7,8,1,6,4,5,3,2/E:(3,4)(9,10)(27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,27.1,28.1/rA:49ClSOO1O1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;s2;s1s7;s7;s3s8;s8;s9s11;s9;s10s13;s11;s12;s13;s2;s14;s15;s16s20;s17;s19s22;s18;s18;s3s6;s24;s25;s26;s27s28;s7;s9;s10;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s27;s28;s29;s29;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4824.inp" -scrdir="/scratch/" chk=000275827.chk nprocshared=4 mem=3GB #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 000275827 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 35 32 16 16 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 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 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 3 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 2 3 3 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 24 24 25 25 26 27 27 28 28 29 29 29 30 8 4 5 7 18 10 26 26 8 9 31 10 11 12 13 32 14 33 12 15 16 14 17 19 20 34 21 35 22 36 24 25 23 37 21 38 39 23 40 41 27 42 28 43 29 30 44 30 45 46 47 48 49 1.7783 1.4563 1.4448 1.7984 1.736 1.4586 1.3813 1.2083 1.5474 1.5681 1.1126 1.559 1.5138 1.5217 1.5164 1.1136 1.5153 1.1196 1.4226 1.3806 1.3807 1.4132 1.3971 1.3987 1.4109 1.0885 1.4113 1.0869 1.3996 1.0892 1.3972 1.3987 1.3991 1.0932 1.3928 1.0889 1.0894 1.3968 1.0893 1.089 1.3991 1.0971 1.3971 1.0955 1.4863 1.3983 1.0891 1.4004 1.0888 1.1035 1.1014 1.1024 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A92 A93 A94 4 4 4 5 5 7 10 2 2 2 8 8 9 1 1 1 7 7 10 7 7 7 12 12 13 3 3 3 8 8 14 8 8 12 9 9 11 9 9 14 10 10 13 11 11 20 12 12 21 13 13 22 2 2 24 14 14 23 15 15 21 16 16 20 17 17 23 19 19 22 18 18 27 18 18 28 3 3 6 24 24 30 25 25 30 26 26 26 46 46 47 27 27 28 2 2 2 2 2 2 3 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 5 7 18 7 18 18 26 8 9 31 9 31 31 7 10 11 10 11 11 12 13 32 13 32 32 8 14 33 14 33 33 12 15 15 11 16 16 14 17 17 13 19 19 20 34 34 21 35 35 22 36 36 24 25 25 23 37 37 21 38 38 20 39 39 23 40 40 22 41 41 27 42 42 28 43 43 6 29 29 30 44 44 30 45 45 46 47 48 47 48 48 28 49 49 120.1375 105.5527 108.1537 109.9121 109.0681 102.578 118.6268 117.6796 109.4573 108.7855 98.8588 111.0172 110.6263 115.3049 107.1713 112.3974 106.663 103.2715 111.9795 102.0629 107.6345 112.5302 107.6446 113.4787 112.7729 103.4055 109.7679 108.6125 113.1337 111.4328 110.2027 107.7315 130.9289 121.3389 108.5018 130.6254 120.8724 119.0033 120.9842 120.0076 120.8813 119.4954 119.5845 117.7543 121.1962 121.0463 117.8979 121.5977 120.5015 119.9554 120.1843 119.8599 119.9447 119.8401 120.1893 120.1484 119.8808 119.9695 120.9906 119.0853 119.9219 121.1439 118.9874 119.8673 120.169 119.7627 120.0683 120.1314 119.7412 120.1272 119.9234 120.2136 119.8604 119.979 120.1374 119.8779 121.655 108.4193 129.9238 119.8607 119.942 120.1963 119.8166 120.0898 120.0919 112.347 110.932 110.6518 107.9477 107.4715 107.2807 120.2102 119.9368 119.8521 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 4 4 4 5 5 5 18 18 18 4 4 5 5 7 7 26 26 26 10 10 2 2 2 9 9 9 31 31 31 2 2 2 8 8 8 31 31 31 1 1 1 7 7 7 11 11 11 1 1 7 7 10 10 7 7 13 13 32 32 7 7 12 12 32 32 3 3 8 8 33 33 8 8 15 15 8 8 12 12 9 9 11 11 9 9 17 17 9 9 14 14 10 10 13 13 11 11 34 34 12 12 35 35 13 13 36 36 2 2 25 25 2 2 24 24 14 14 37 37 15 15 38 38 17 17 40 40 18 18 42 42 18 18 43 43 3 3 3 6 6 6 24 24 44 44 25 25 45 45 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 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 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 27 27 27 27 28 28 28 28 7 7 7 7 7 7 7 7 7 18 18 18 18 18 18 10 10 10 26 26 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 21 21 21 21 23 23 23 23 27 27 27 27 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 30 30 8 9 31 8 9 31 8 9 31 24 25 24 25 24 25 8 14 33 6 29 1 10 11 1 10 11 1 10 11 12 13 32 12 13 32 12 13 32 3 14 33 3 14 33 3 14 33 12 15 12 15 12 15 11 16 11 16 11 16 14 17 14 17 14 17 13 19 13 19 13 19 9 16 9 16 20 34 20 34 21 35 21 35 10 19 10 19 22 36 22 36 23 37 23 37 21 38 21 38 20 39 20 39 23 40 23 40 27 42 27 42 28 43 28 43 22 41 22 41 16 39 16 39 19 41 19 41 30 44 30 44 30 45 30 45 46 47 48 46 47 48 28 49 28 49 27 49 27 49 143.8074 32.1072 -88.8766 12.8792 -98.821 140.1952 -103.0227 145.2771 24.2933 -155.6042 22.5511 -23.3525 154.8028 93.1563 -88.6884 141.5131 -97.5008 23.0468 3.8362 -176.6226 46.9007 165.7426 -76.0934 164.4461 -76.7121 41.4519 -79.3342 39.5077 157.6717 82.6915 -164.1564 -39.2949 -40.9278 72.2242 -162.9143 -157.4475 -44.2954 80.5661 -72.1992 169.1213 44.2907 163.7813 45.1018 -79.7287 51.4963 -67.1833 167.9862 -152.0214 27.6565 -27.1176 152.5603 87.2694 -93.0527 26.4551 -153.7709 -86.6895 93.0845 147.7884 -32.4376 -36.9378 143.8673 72.4054 -106.7895 -161.6535 19.1516 -121.3284 60.9493 -6.4026 175.8751 119.092 -58.6304 0.0864 -179.7137 -179.6286 0.5712 179.9516 -0.687 -0.4076 178.9538 179.883 0.5031 -0.3667 -179.7466 2.5897 -179.69 -178.2074 -0.4871 179.1453 -0.6399 -0.0415 -179.8267 178.4878 -1.1029 0.7356 -178.8551 0.0715 179.5411 -179.2909 0.1787 0.0329 -179.5307 179.4199 -0.1437 0.3243 -179.7588 -179.8898 0.0271 179.7828 0.3752 1.6341 -177.7735 -179.7516 -0.6159 -1.6009 177.5348 -0.4574 179.6996 179.1329 -0.71 0.1173 179.6771 -179.348 0.2119 -0.0764 179.7659 -179.9931 -0.1508 -0.6689 179.6802 178.7408 -0.9101 0.6008 -179.8714 -178.5371 0.9907 -7.3036 -128.2311 112.8185 172.1872 51.2596 -67.6907 -0.3272 -179.9857 179.3229 -0.3357 0.361 -179.9802 -179.1668 0.492 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25651 NPrTT= 129971 LenC2= 21879 LenP2D= 66242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 4.41D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00483 0.00591 0.00790 0.01057 0.01160 0.01231 0.01282 0.01457 0.01490 0.01554 0.01793 0.02015 0.02029 0.02075 0.02081 0.02095 0.02100 0.02103 0.02105 0.02107 0.02109 0.02111 0.02113 0.02113 0.02118 0.02119 0.02126 0.02130 0.02137 0.02151 0.02202 0.02214 0.02345 0.03931 0.04208 0.04687 0.05036 0.05056 0.05225 0.05939 0.06142 0.06483 0.06602 0.07162 0.07571 0.08026 0.08257 0.08990 0.09364 0.09724 0.11648 0.12631 0.13583 0.14202 0.15672 0.15845 0.15956 0.15971 0.15996 0.15998 0.15999 0.15999 0.16000 0.16000 0.16001 0.16003 0.16007 0.16042 0.16094 0.16279 0.16719 0.17768 0.19534 0.19908 0.21289 0.21983 0.22000 0.22005 0.22008 0.22628 0.22669 0.23640 0.24041 0.24386 0.24476 0.24781 0.24813 0.25048 0.25849 0.26045 0.26377 0.27143 0.28364 0.28481 0.30250 0.30497 0.31086 0.31982 0.32294 0.32738 0.33033 0.33301 0.33527 0.33989 0.34037 0.34180 0.34597 0.34742 0.34888 0.34899 0.34912 0.34924 0.34935 0.34954 0.34995 0.35077 0.35223 0.36643 0.37761 0.38994 0.41262 0.41673 0.41812 0.41890 0.43208 0.44259 0.45543 0.45659 0.45767 0.45818 0.45913 0.45966 0.46069 0.46988 0.47516 0.48240 0.48985 0.56627 0.94640 0.99715 RFO step: Lambda=-2.16180704D-08. 1 2 3 0.00113316 0.00000261 0.00000000 0.00000253 0.00000011 0.00000011 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 A92 A93 A94 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 3.58271 3.10600 3.07888 3.79215 3.58971 2.81420 2.66184 2.36210 2.90155 2.92221 2.08303 2.94981 2.87509 2.90463 2.89780 2.08351 2.89491 2.09323 2.67936 2.64780 2.65152 2.69072 2.66897 2.67168 2.67657 2.06714 2.67842 2.06966 2.66904 2.07130 2.65161 2.65391 2.66697 2.07006 2.67689 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0.00001 -0.00001 3.58260 3.10615 3.07890 3.79191 3.58953 2.81429 2.66179 2.36215 2.90161 2.92224 2.08303 2.94982 2.87511 2.90463 2.89776 2.08351 2.89489 2.09323 2.67934 2.64781 2.65153 2.69072 2.66896 2.67169 2.67656 2.06714 2.67842 2.06966 2.66904 2.07130 2.65163 2.65393 2.66697 2.07005 2.67690 2.07019 2.07050 2.67319 2.07003 2.06963 2.67320 2.06790 2.67357 2.06955 2.85385 2.67461 2.06909 2.67470 2.06927 2.08238 2.07793 2.08845 2.07018 2.10953 1.79329 1.85361 1.97683 1.88828 1.81810 2.04217 2.02229 1.86596 1.77415 1.76485 2.01678 2.02515 2.00304 1.85750 1.98866 1.84301 1.79354 1.97604 1.76124 1.84792 1.96336 1.91260 1.99694 1.96602 1.86903 1.92612 1.86927 1.96783 1.91102 1.91747 1.87897 2.28429 2.11919 1.90255 2.27192 2.10731 2.06972 2.12468 2.08867 2.11514 2.07946 2.08806 2.06035 2.10667 2.11578 2.06433 2.11313 2.10554 2.10233 2.08331 2.09754 2.06395 2.05032 2.16740 2.10192 2.08630 2.09491 2.10740 2.08990 2.08583 2.10765 2.08889 2.08660 2.09213 2.09409 2.09694 2.09317 2.09290 2.09707 2.04934 2.10093 2.13280 2.05065 2.10160 2.13030 2.15102 1.91760 2.21456 2.09782 2.08788 2.09748 2.09584 2.08929 2.09801 1.93029 1.91764 1.90682 1.93063 1.87633 1.90135 2.10507 2.08910 2.08896 2.59248 0.64113 -1.48953 0.28771 -1.66365 2.48888 -1.75998 2.57186 0.44120 -2.68444 0.40045 -0.39566 2.68923 1.71236 -1.48593 2.25243 -1.88291 0.20382 0.12378 -3.01677 0.86738 2.90732 -1.30110 2.87689 -1.36635 0.70841 -1.20476 0.83517 2.90994 1.41864 -2.87158 -0.71720 -0.70429 1.28867 -2.84014 -2.90025 -0.90728 1.24709 -1.25795 2.90342 0.76307 2.88907 0.76725 -1.37310 0.94000 -1.18181 2.96102 -2.61771 0.56570 -0.43977 2.74365 1.53942 -1.56035 0.45910 -2.74021 -1.48460 1.59927 2.57136 -0.62796 -0.64457 2.51333 1.24151 -1.88377 -2.79728 0.36063 -2.20206 0.97478 -0.11293 3.06391 2.02380 -1.08254 -0.01622 -3.10650 3.08832 -0.00196 3.10813 -0.06335 0.01324 3.12495 -3.08961 0.07204 -0.01152 -3.13306 0.05418 -3.12283 -3.10339 0.00279 3.11263 -0.02737 -0.01248 3.13071 3.11468 -0.01513 0.00778 -3.12204 -0.01107 3.11962 -3.12261 0.00808 0.01360 -3.11753 3.13523 0.00411 0.01159 -3.13776 -3.13161 0.00222 3.10151 -0.02364 0.02073 -3.10443 -3.10584 -0.00185 -0.02462 3.07937 -0.00871 -3.14067 3.12105 -0.01092 -0.00232 3.12882 -3.13303 -0.00190 -0.00097 3.13097 -3.13479 -0.00285 -0.00182 -3.14003 3.12302 -0.01519 0.00957 3.14037 -3.09376 0.03704 -0.73566 -2.87193 1.32629 2.40703 0.27075 -1.81421 -0.01194 -3.14115 3.12626 -0.00295 0.00792 3.13713 -3.12283 0.00638 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000006 0.009476 0.001133 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.380654e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 2 2 2 3 3 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 24 24 25 25 26 27 27 28 28 29 29 29 30 8 4 5 7 18 10 26 26 8 9 31 10 11 12 13 32 14 33 12 15 16 14 17 19 20 34 21 35 22 36 24 25 23 37 21 38 39 23 40 41 27 42 28 43 29 30 44 30 45 46 47 48 49 1.8959 1.6436 1.6293 2.0067 1.8996 1.4892 1.4086 1.25 1.5354 1.5464 1.1023 1.561 1.5214 1.5371 1.5334 1.1025 1.5319 1.1077 1.4179 1.4012 1.4031 1.4239 1.4124 1.4138 1.4164 1.0939 1.4174 1.0952 1.4124 1.0961 1.4032 1.4044 1.4113 1.0954 1.4165 1.0955 1.0957 1.4146 1.0954 1.0952 1.4146 1.0943 1.4148 1.0952 1.5102 1.4153 1.0949 1.4154 1.095 1.102 1.0996 1.1052 1.0955 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A92 A93 A94 4 4 4 5 5 7 10 2 2 2 8 8 9 1 1 1 7 7 10 7 7 7 12 12 13 3 3 3 8 8 14 8 8 12 9 9 11 9 9 14 10 10 13 11 11 20 12 12 21 13 13 22 2 2 24 14 14 23 15 15 21 16 16 20 17 17 23 19 19 22 18 18 27 18 18 28 3 3 6 24 24 30 25 25 30 26 26 26 46 46 47 27 27 28 2 2 2 2 2 2 3 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 5 7 18 7 18 18 26 8 9 31 9 31 31 7 10 11 10 11 11 12 13 32 13 32 32 8 14 33 14 33 33 12 15 15 11 16 16 14 17 17 13 19 19 20 34 34 21 35 35 22 36 36 24 25 25 23 37 37 21 38 38 20 39 39 23 40 40 22 41 41 27 42 42 28 43 43 6 29 29 30 44 44 30 45 45 46 47 48 47 48 48 28 49 49 120.866 102.7475 106.2103 113.2706 108.1854 104.1625 117.013 115.863 106.9134 101.6484 101.1195 115.5551 116.0366 114.7603 106.4293 113.9411 105.5991 102.7623 113.2199 100.9108 105.8789 112.495 109.582 114.4162 112.6441 107.0936 110.3531 107.103 112.7448 109.4932 109.8647 107.6571 130.8808 121.4199 109.0068 130.1721 120.7406 118.5869 121.7346 119.672 121.1891 119.1432 119.6369 118.0497 120.7033 121.2242 118.2775 121.0742 120.6382 120.4547 119.3652 120.18 118.2496 117.4783 124.1851 120.4315 119.5364 120.0287 120.7453 119.7419 119.5099 120.7592 119.684 119.5541 119.8701 119.9827 120.1457 119.9294 119.9146 120.1537 117.4173 120.3724 122.2033 117.4922 120.4171 122.0541 123.2455 109.8601 126.8943 120.1959 119.6275 120.1763 120.0823 119.7075 120.2073 110.5909 109.8758 109.2567 110.6183 107.4876 108.9551 120.6119 119.6961 119.6882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 4 4 4 5 5 5 18 18 18 4 4 5 5 7 7 26 26 26 10 10 2 2 2 9 9 9 31 31 31 2 2 2 8 8 8 31 31 31 1 1 1 7 7 7 11 11 11 1 1 7 7 10 10 7 7 13 13 32 32 7 7 12 12 32 32 3 3 8 8 33 33 8 8 15 15 8 8 12 12 9 9 11 11 9 9 17 17 9 9 14 14 10 10 13 13 11 11 34 34 12 12 35 35 13 13 36 36 2 2 25 25 2 2 24 24 14 14 37 37 15 15 38 38 17 17 40 40 18 18 42 42 18 18 43 43 3 3 3 6 6 6 24 24 44 44 25 25 45 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 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 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 27 27 27 27 28 28 28 7 7 7 7 7 7 7 7 7 18 18 18 18 18 18 10 10 10 26 26 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 21 21 21 21 23 23 23 23 27 27 27 27 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 30 8 9 31 8 9 31 8 9 31 24 25 24 25 24 25 8 14 33 6 29 1 10 11 1 10 11 1 10 11 12 13 32 12 13 32 12 13 32 3 14 33 3 14 33 3 14 33 12 15 12 15 12 15 11 16 11 16 11 16 14 17 14 17 14 17 13 19 13 19 13 19 9 16 9 16 20 34 20 34 21 35 21 35 10 19 10 19 22 36 22 36 23 37 23 37 21 38 21 38 20 39 20 39 23 40 23 40 27 42 27 42 28 43 28 43 22 41 22 41 16 39 16 39 19 41 19 41 30 44 30 44 30 45 30 45 46 47 48 46 47 48 28 49 28 49 27 49 27 148.5438 36.7405 -85.3409 16.4868 -95.3165 142.6021 -100.8294 147.3673 25.2858 -153.7652 22.9882 -22.628 154.1253 98.1542 -85.0925 129.0257 -107.9149 11.6455 7.0972 -172.8412 49.6934 166.5749 -74.5472 164.8298 -78.2888 40.5892 -69.0251 47.8563 166.7342 81.2739 -164.5401 -41.1016 -40.356 73.8301 -162.7315 -166.1805 -51.9945 71.444 -72.0777 166.3562 43.7233 165.5325 43.9665 -78.6665 53.8572 -67.7088 169.6582 -149.9735 32.4202 -25.1937 157.2001 88.2091 -89.3972 26.3091 -157.0038 -85.0567 91.6305 147.3348 -35.978 -36.9269 144.0064 71.136 -107.9307 -160.2713 20.662 -126.1761 55.8471 -6.4759 175.5473 115.9487 -62.0281 -0.9343 -177.9894 176.9451 -0.1101 178.0845 -3.6309 0.7576 179.0422 -177.0163 4.1309 -0.661 -179.5138 3.105 -178.9281 -177.8086 0.1583 178.3429 -1.5673 -0.7139 179.376 178.4562 -0.8726 0.4475 -178.8813 -0.6352 178.7408 -178.9104 0.4657 0.7779 -178.6219 179.636 0.2362 0.6635 -179.7822 -179.4271 0.1272 177.7053 -1.3565 1.1876 -177.8743 -177.9532 -0.1095 -1.4107 176.4329 -0.5007 -179.9483 178.8248 -0.6228 -0.1308 179.2698 -179.5083 -0.1077 -0.0544 179.3919 -179.608 -0.1617 -0.104 -179.911 178.9394 -0.8676 0.5492 179.9304 -177.2567 2.1245 -42.4119 -164.8113 75.7055 137.6526 15.2531 -104.2301 -0.6834 -179.9749 179.1225 -0.169 0.4527 179.7442 -178.9255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 419.77239999999966 AuxInfo=1/0/N:29,30,27,28,22,23,21,20,24,25,17,19,16,15,26,18,13,14,12,11,9,10,7,8,1,6,4,5,3,2/E:(3,4)(9,10)(27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,27.1,28.1/rA:49ClSOO1O1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;s2;s1s7;s7;s3s8;s8;s9s11;s9;s10s13;s11;s12;s13;s2;s14;s15;s16s20;s17;s19s22;s18;s18;s3s6;s24;s25;s26;s27s28;s7;s9;s10;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s27;s28;s29;s29;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.391100 0.000000 3.048354 5.230028 0.000000 4.778026 1.456256 6.191419 0.000000 3.066254 1.444759 5.280988 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4.234169 5.222433 4.771721 3.439720 4.469796 6.237004 5.840560 7.067042 3.526517 5.622774 6.401393 5.888741 4.879362 7.092842 7.870651 0.000000 4.669237 4.159325 7.520231 5.198473 4.523801 7.655928 5.108558 5.609077 6.538125 6.499462 6.660255 7.135492 7.413140 7.400572 7.462431 8.306976 8.515823 2.407896 8.497292 8.583268 8.958078 9.488441 9.479151 1.414597 2.845292 7.934422 0.000000 5.842022 4.153443 8.071988 4.462088 5.229384 8.246652 4.992703 6.047685 6.128922 6.748876 7.121591 7.152234 6.879929 7.167342 8.236039 8.295097 7.658768 2.410060 8.167844 9.241956 9.267645 8.609604 8.840096 2.847613 1.414795 8.627931 2.459010 0.000000 4.650401 7.615939 2.389584 8.821345 7.557310 2.471760 6.060021 4.650474 6.440407 3.777160 4.939237 6.021744 5.937768 4.679701 4.745896 6.820337 6.958997 8.265684 4.684890 5.725177 6.681927 6.956904 5.926436 8.175927 9.183879 1.510185 9.046412 9.956233 0.000000 5.676326 4.671494 8.237857 5.349954 5.399643 8.243566 5.550961 6.319707 6.877375 7.060243 7.443177 7.721415 7.651087 7.741260 8.407304 8.905125 8.588052 2.772661 8.750139 9.501833 9.723010 9.513411 9.586198 2.453215 2.452030 8.650930 1.415342 1.415392 9.887544 0.000000 3.255007 2.476932 4.123643 3.189440 3.771870 4.937248 1.102292 2.243394 2.258919 2.674171 3.401735 3.398486 2.712714 2.892882 4.740472 4.741309 3.821494 2.867058 4.077833 5.774915 5.775301 4.787057 4.891050 3.761582 3.236956 4.997953 4.734503 4.331518 6.356854 4.964741 0.000000 5.003921 2.879070 5.162560 2.373269 3.987339 6.743113 2.216188 3.371315 1.102545 4.004678 3.331052 2.231412 2.206564 3.458231 4.599682 2.968739 2.735938 4.337819 4.642119 4.988126 4.333450 4.137018 4.915161 5.513033 4.591652 6.421573 6.692194 5.962864 7.541590 6.877326 2.718277 0.000000 2.781701 4.616024 2.101182 5.670490 5.285080 2.280106 2.856994 2.194896 3.677523 1.107687 3.510126 4.182972 3.267896 2.174158 4.446846 5.503682 4.464187 4.934358 2.854262 5.706849 6.145912 4.833644 4.177542 5.217929 5.536956 2.473649 6.040422 6.312793 3.943633 6.532362 2.660518 4.629120 0.000000 3.059021 4.948336 3.196212 6.149972 4.211283 5.158086 4.275419 2.963613 4.577082 3.728953 2.173705 3.450794 5.129403 4.749114 1.093884 3.959278 6.386759 6.169922 5.774453 2.192952 3.459134 7.176146 6.910720 6.137692 7.394770 4.138954 7.394392 8.457223 4.216452 8.452315 5.167076 5.488979 4.478810 0.000000 6.174696 4.732096 5.706529 4.390928 4.918235 7.860192 4.272070 4.551307 2.970348 5.225792 3.450264 2.180509 3.700430 4.727673 3.960715 1.095217 3.975109 6.581207 5.740452 3.457407 2.188740 5.136122 5.913913 7.501966 7.164428 7.108093 8.854591 8.573275 7.751294 9.322446 5.180449 2.905349 6.220053 5.054447 0.000000 6.738505 5.312585 5.722338 4.718389 6.436771 7.088618 4.091999 4.900172 2.778587 4.744055 4.857481 3.725791 2.171271 3.442969 6.013688 4.070258 1.096086 6.521459 3.918209 6.229210 5.396359 2.180091 3.441633 7.712455 6.498620 6.842009 8.762530 7.724491 7.938112 8.762965 4.247967 2.507238 5.362317 6.926094 3.667976 0.000000 5.363759 6.778420 2.815931 7.408468 7.541428 2.777975 4.778042 4.253762 4.716142 2.727206 4.923327 5.174250 3.444283 2.173873 5.693000 6.131259 3.917454 7.395089 1.095428 6.579742 6.772544 3.439612 2.176935 7.905894 7.763134 2.886690 8.727065 8.595913 4.003496 9.038450 4.649263 5.592250 2.795180 5.901159 6.632352 5.013452 0.000000 5.414797 6.156708 5.064116 6.893323 5.283391 7.287343 5.741599 4.817244 5.416639 5.580862 3.412249 3.901992 6.049928 6.080872 2.178475 3.450027 6.983067 7.771217 7.035078 1.095497 2.176121 7.820453 7.843533 7.958412 8.926493 6.149251 9.320426 10.152306 5.995374 10.322916 6.796615 6.074087 6.549064 2.526964 4.354841 7.266845 7.363930 0.000000 6.593730 6.064931 6.057520 6.186015 5.569311 8.395472 5.735668 5.391193 4.828679 6.144272 3.895006 3.416669 5.509653 6.072339 3.449431 2.178870 6.034663 7.928675 7.022484 2.176734 1.095661 6.983551 7.431906 8.508876 8.825741 7.370429 9.921679 10.192647 7.541731 10.678841 6.796933 5.112378 7.215654 4.358824 2.518111 5.978900 7.666656 2.496592 0.000000 8.017892 7.415072 6.149064 7.057024 8.544572 6.998750 5.803811 6.251735 4.749149 5.459903 6.392141 5.574428 3.442696 3.928621 7.421575 5.946650 2.177416 8.387232 3.439930 7.707711 7.048004 1.095411 2.181139 9.468087 8.291717 6.915432 10.389245 9.337528 7.935016 10.324438 5.729702 4.837389 5.905090 8.185294 5.678163 2.510841 4.345990 8.650273 7.594988 0.000000 7.477188 7.990314 5.034080 8.132762 8.984174 5.256883 6.059417 6.007578 5.460904 4.715419 6.414976 6.124932 3.928021 3.442327 7.290951 6.773475 3.440279 8.741757 2.175523 7.849771 7.618216 2.181051 1.095202 9.546093 8.819337 5.338714 10.372794 9.711179 6.274615 10.441812 5.882692 5.993231 4.934735 7.769299 6.894353 4.348717 2.505696 8.688569 8.318405 2.514850 0.000000 3.046421 2.947360 6.136986 4.403892 2.682329 6.791519 3.972889 4.121014 5.361511 5.326844 4.887535 5.544281 6.417072 6.395523 5.476254 6.622857 7.677836 2.172347 7.644668 6.554696 7.057853 8.747029 8.731558 1.094288 3.459932 6.739530 2.201923 3.941287 7.670849 3.458459 4.071644 5.690196 5.168164 5.369080 7.312318 7.957769 7.900074 7.213625 8.005816 9.724223 9.698619 0.000000 5.585586 2.930550 7.290913 2.602846 4.392453 7.944928 3.718679 5.115701 4.438797 5.870887 5.936067 5.590428 5.284292 5.930931 7.179916 6.600709 5.889819 2.174641 7.007490 7.986034 7.734692 6.980706 7.479499 3.460477 1.095161 8.128993 3.939265 2.201283 9.475209 3.457192 3.203947 4.017716 5.738888 7.662663 6.696572 5.768076 7.668906 8.984137 8.587050 7.631716 8.428603 4.342811 0.000000 4.978716 5.020861 7.949838 6.173365 5.122250 7.946788 5.923222 6.207754 7.397526 7.076889 7.242889 7.869266 8.252824 8.118262 7.898619 9.032478 9.417540 3.405673 9.185919 9.051927 9.561251 10.355231 10.249452 2.175157 3.940157 8.236772 1.094914 3.450015 9.241234 2.181733 5.603432 7.634539 6.571045 7.688943 9.655336 9.720746 9.315570 9.699626 10.524802 11.290735 11.116499 2.539223 5.033966 0.000000 6.828200 5.011936 8.857596 5.050629 6.197780 8.934254 5.746455 6.899321 6.749434 7.480317 7.982689 7.896426 7.391485 7.740507 9.159393 9.013125 8.010448 3.408263 8.642586 10.135333 10.069968 8.893835 9.184780 3.942560 2.176277 9.392193 3.450287 1.095008 10.772392 2.182188 4.994320 6.476854 7.011550 9.431582 9.194747 8.012989 9.099239 11.079739 10.973370 9.527839 10.004674 5.036168 2.539017 4.353217 0.000000 5.183293 7.842760 2.539274 8.926445 7.758354 3.255834 6.247386 4.859765 6.369404 4.010584 4.848538 5.801354 5.811397 4.656829 4.535326 6.409047 6.720301 8.713231 4.603798 5.289090 6.174300 6.676855 5.706616 8.743554 9.631257 2.159993 9.719978 10.516262 1.101974 10.551048 6.662766 7.454699 4.428606 4.145467 7.301428 7.667722 4.035766 5.501403 6.940028 7.599769 6.034029 8.225127 9.824116 9.983736 11.324192 0.000000 5.489931 8.549920 3.324192 9.766124 8.545396 2.648438 6.957446 5.601520 7.379205 4.601226 6.003704 7.060665 6.761259 5.427100 5.843680 7.879160 7.706351 9.061721 5.210856 6.812581 7.760886 7.550367 6.391225 8.918550 9.923738 2.149147 9.678487 10.601013 1.099571 10.481633 7.139410 8.473689 4.581240 5.283682 8.784357 8.729828 4.358249 7.045815 8.603209 8.484366 6.577398 8.449709 10.242438 9.816857 11.381313 1.810187 0.000000 4.291106 7.468380 2.774642 8.790037 7.194516 3.080847 6.138814 4.641720 6.653142 4.110212 4.851997 6.090186 6.396474 5.237299 4.448115 6.867917 7.537853 8.094862 5.485278 5.461623 6.585791 7.706274 6.781086 7.854975 9.133799 2.145438 8.731392 9.885495 1.105158 9.697176 6.520854 7.749737 4.285961 3.705107 7.874978 8.455471 4.906387 5.613139 7.442183 8.721380 7.227883 7.229877 9.517159 8.831010 10.772935 1.779790 1.794406 0.000000 6.577013 5.766892 9.124369 6.402287 6.455551 8.927371 6.593174 7.319903 7.926717 7.973320 8.489066 8.797828 8.631426 8.664574 9.433988 9.994781 9.535665 3.868151 9.598567 10.556088 10.807783 10.397959 10.425960 3.442939 3.442114 9.428855 2.177044 2.177003 10.659378 1.095490 5.947788 7.924007 7.358249 9.426448 10.410155 9.724512 9.828323 11.359412 11.768266 11.187271 11.231744 4.365372 4.364280 2.508427 2.508910 11.381544 11.182731 10.465397 0.000000 0.1881322 0.1113855 0.1064984 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= 335 336 337 338 338 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 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= 25651 NPrTT= 129971 LenC2= 21621 LenP2D= 64937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 4.97D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 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= 338 338 338 338 338 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -2082.25421142178 -2082.14207292344 0.112138498347 -2082.75308364513 -0.611010721698 -2082.75266790856 0.000415736576 -2082.92532587172 -0.172657963160 -2082.99139456813 -0.066068696409 -2082.99584267231 -0.004448104179 -2082.99662220880 -0.000779536489 -2082.99671567552 -0.000093466726 -2082.99672485398 -0.000009178460 -2082.99654638746 0.000178466520 -2082.99655875963 -0.000012372170 -2082.99655008839 0.000008671243 -2082.99656124122 -0.000011152830 -2082.99656154938 -0.000000308166 -2082.99656155724 -0.000000007853 -2082.99656155775 -0.000000000518 -2082.99656155789 -0.000000000136 -2082.99656155804 -0.000000000146 -2082.99656155786 0.000000000172 -2082.99656156 20 2.077262068269e+03 -1.176593618686e+04 4.169802999097e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 398844 IEndB= 398844 NGot= 402653184 MDV= 402396651 LenX= 402396651 LenY= 402270894 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. -5.64644458e-01 1.16827362e+00 4.35798028e-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 17 16 8 8 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007020996 -0.016564714 0.040611116 -0.024542956 0.090089531 0.069167261 -0.003862436 -0.013020508 -0.010073833 0.070237672 0.037274738 -0.163569943 -0.037900131 -0.184213144 0.045939284 0.009152050 0.055732669 0.038794643 -0.051735189 0.040600377 -0.003207398 -0.000790385 0.014199831 -0.020441160 0.008072565 0.002099560 -0.006269011 0.008640563 0.001454346 0.000140109 0.008460764 0.010678293 -0.011860224 0.006393205 -0.001217386 0.017316076 0.007197233 -0.002607359 0.001223648 0.006520489 -0.000922848 0.001229355 -0.006712416 -0.005700370 0.003756089 -0.003243728 -0.003030887 -0.008696536 0.001107529 0.001323753 -0.005430563 0.038884339 0.022578391 0.041338560 -0.006816528 0.002877123 0.007323726 -0.004930971 -0.007362733 0.010147666 -0.000328004 0.000533873 -0.014210011 -0.000337596 0.005532367 -0.010453504 -0.007811545 0.006673945 0.003193589 -0.010424498 -0.014231279 0.005976646 -0.001716401 0.007391357 -0.016175164 -0.008689320 -0.041936929 -0.026550772 0.000337173 -0.003435549 0.005925546 0.005145452 0.005043720 -0.000683588 -0.017843804 -0.011641204 0.003157739 0.006985724 0.005424393 0.007631505 0.003601013 -0.006960421 -0.001588789 -0.004716549 0.000205987 0.006133705 -0.000770491 -0.005203811 -0.005316116 -0.000254217 -0.001408459 0.003551856 0.001852477 0.001576200 -0.005181686 0.003196930 -0.001085881 -0.003131729 0.000139938 0.000500607 0.000659456 -0.002321062 -0.004165414 -0.000313900 -0.001389405 -0.002973821 -0.003155168 -0.000522670 0.002987601 -0.003183382 -0.002593388 0.003460886 0.000330566 0.000436217 0.001145238 -0.002182973 -0.000782587 -0.001073980 -0.000999815 -0.000122479 -0.001818321 0.003282545 0.002308430 0.002999266 -0.001482216 0.003178868 0.003069256 0.000502509 -0.000367943 0.002508062 0.001887125 0.000546685 0.001299227 0.002638457 0.002110384 0.001314418 0.002298705 0.184213144 0.026847236 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2083.08704122154 -2083.08706204290 -0.000020821361 -2083.08706146505 0.000000577849 -2083.08706210677 -0.000000641723 -2083.08706210689 -0.000000000115 -2083.08706211239 -0.000000005502 -2083.08706211298 -0.000000000593 -2083.08706211305 -0.000000000065 -2083.08706211293 0.000000000116 -2083.08706211 9 2.074702407819e+03 -1.156338712159e+04 4.070449353860e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 398844 IEndB= 398844 NGot= 402653184 MDV= 402396651 LenX= 402396651 LenY= 402270894 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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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.700726 -88.280631 -18.816515 -18.773738 -18.756137 -18.753891 -10.043066 -10.002885 -9.990907 -9.972449 -9.958733 -9.941221 -9.936526 -9.936415 -9.934355 -9.934070 -9.932218 -9.931415 -9.931042 -9.923914 -9.923389 -9.921205 -9.919969 -9.919714 -9.919293 -9.916272 -9.912803 -9.912273 -9.912169 -9.911252 -9.179573 -7.872640 -7.005224 -6.991918 -6.991404 -5.892666 -5.890688 -5.889454 -1.019061 -0.957010 -0.944939 -0.866934 -0.850873 -0.805849 -0.794998 -0.778123 -0.755938 -0.728701 -0.716538 -0.702338 -0.699895 -0.693112 -0.685336 -0.677664 -0.661984 -0.633362 -0.605224 -0.577226 -0.572798 -0.564272 -0.562287 -0.548556 -0.534084 -0.520970 -0.510283 -0.493360 -0.476578 -0.462636 -0.456355 -0.453136 -0.439590 -0.434786 -0.430471 -0.428463 -0.422285 -0.417868 -0.414455 -0.408433 -0.405305 -0.401202 -0.395107 -0.392429 -0.390839 -0.383064 -0.380603 -0.372937 -0.370055 -0.362558 -0.351116 -0.350907 -0.342810 -0.340220 -0.338192 -0.331045 -0.328854 -0.324454 -0.317545 -0.311396 -0.306336 -0.304584 -0.277446 -0.271963 -0.265025 -0.257000 -0.251121 -0.246055 -0.241991 -0.240345 -0.236482 -0.233369 -0.228989 -0.227493 -0.223785 -0.218267 -0.087632 -0.076513 -0.063993 -0.062456 -0.058956 -0.056269 -0.049210 -0.036238 -0.026489 -0.007481 -0.003348 0.007038 0.048948 0.069704 0.077247 0.080725 0.084104 0.093030 0.097128 0.100904 0.105223 0.110553 0.116350 0.116889 0.120666 0.124581 0.125982 0.127490 0.128364 0.136851 0.141468 0.146000 0.147443 0.150100 0.156349 0.158192 0.166761 0.169268 0.173755 0.186307 0.191077 0.197604 0.201798 0.202598 0.208048 0.213069 0.214218 0.224996 0.227954 0.239505 0.241461 0.244529 0.245565 0.253341 0.255224 0.261709 0.264208 0.267877 0.274128 0.282455 0.286470 0.292923 0.299123 0.302278 0.304512 0.315104 0.315885 0.320013 0.328059 0.330837 0.335589 0.339810 0.343221 0.343546 0.346550 0.351839 0.353571 0.362028 0.363290 0.367341 0.371220 0.373893 0.377123 0.382969 0.386859 0.387567 0.388101 0.394774 0.401409 0.405770 0.408705 0.410603 0.416967 0.425715 0.428269 0.433417 0.438542 0.442071 0.444549 0.456522 0.458436 0.463424 0.467849 0.472319 0.482392 0.486718 0.498346 0.506483 0.514664 0.526842 0.534138 0.545837 0.553687 0.559986 0.564007 0.569570 0.575678 0.582243 0.591483 0.598617 0.606199 0.612943 0.614496 0.618206 0.625884 0.633285 0.641610 0.644776 0.654080 0.659203 0.661654 0.675208 0.680948 0.692434 0.701236 0.706168 0.719275 0.724096 0.734856 0.748465 0.762107 0.773009 0.784231 0.793197 0.812771 0.825927 0.833614 0.843308 0.851094 0.863996 0.868967 0.873236 0.888537 0.896334 0.898881 0.917688 0.922691 0.935982 0.937549 0.953970 0.954574 0.967170 0.973909 0.979902 0.988334 1.000397 1.005061 1.015009 1.027833 1.046756 1.063266 1.069181 1.071946 1.092361 1.099441 1.108712 1.120737 1.125084 1.141034 1.145415 1.161920 1.173130 1.188203 1.209228 1.216406 1.230237 1.245016 1.262295 1.275310 1.291040 1.319504 1.337626 1.346769 1.417217 1.436119 1.471602 1.474108 1.494539 1.510358 1.600969 1.665676 1.778549 5.093758 5.203696 5.215958 5.927815 5.943719 5.978637 7.458012 8.827562 22.265584 22.294541 22.364871 22.392993 22.504484 22.511819 22.532995 22.556443 22.569824 22.576045 22.583822 22.601020 22.612421 22.620370 22.653382 22.663608 22.679586 22.688241 22.692300 22.711466 22.718142 22.751800 22.784361 22.806413 41.442123 41.462123 41.520489 41.527098 191.709968 217.729967 137.016881 121.097944 29.115222 29.116883 29.118735 29.119266 15.958018 15.957847 15.957324 15.955027 15.953446 15.955129 15.953228 15.954782 15.954662 15.953058 15.956084 15.956124 15.956089 15.951985 15.952342 15.955579 15.954198 15.955208 15.954438 15.954690 15.955825 15.954441 15.954474 15.956160 21.398367 18.406023 20.479628 20.496845 20.497628 17.467777 17.473740 17.476279 2.473081 2.575493 2.780192 2.840120 1.500504 1.537400 1.576632 1.904867 1.873621 1.812543 1.839785 1.628944 1.811922 1.576424 1.667164 1.724842 1.759773 2.157846 1.730960 1.535982 1.490819 1.518716 1.507420 1.716979 1.651890 1.637660 1.369249 1.293590 1.187849 1.326958 1.502923 1.520350 1.413356 1.497654 1.433692 1.603521 1.360028 1.512893 1.434769 1.645631 1.640995 1.219360 1.365540 1.561385 1.304929 1.671796 1.938974 1.541127 1.341190 1.480147 1.081784 1.502220 1.517145 1.436189 1.366113 1.302248 1.392123 1.688562 1.615758 1.361277 1.610288 1.560179 2.233047 2.221934 2.298146 1.264457 1.242709 2.030947 1.428768 2.191974 1.602760 1.734601 1.801504 2.327877 1.647196 1.690537 2.587886 1.988719 1.621213 1.416996 1.541582 2.138123 1.908195 1.579126 2.235421 2.631884 2.631235 2.641831 2.177585 1.516708 1.693695 1.707303 1.453020 1.390064 1.364387 1.406406 1.434969 1.309775 1.217490 1.623354 1.325039 1.165467 1.217205 1.321506 1.274158 1.368931 1.277747 1.398145 1.365205 1.446988 1.457605 1.573146 1.484674 1.264311 1.574980 1.656189 1.813617 1.690501 1.116425 1.318408 1.096211 1.853720 1.258012 1.426354 1.214595 1.302041 1.398601 1.455747 1.283543 1.367325 1.255412 1.436258 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 0.74384 1.22401 0.97480 1.01018 1.08765 0.92090 1.80143 1.79998 1.78581 0.22738 0.22765 0.22909 0.90613 0.88684 0.70303 0.93973 0.89884 0.63387 0.74104 1.22735 0.97821 1.00472 1.12988 0.63368 1.79788 1.79643 1.79662 0.20984 0.20862 0.20898 0.70301 0.69837 0.69633 0.52918 0.34121 0.40740 1.13243 0.85922 0.95114 0.91687 1.06344 1.22382 1.12049 0.27911 0.41766 0.28969 1.13285 0.85894 0.97631 1.01773 1.16987 1.17557 0.91781 0.47137 0.48984 0.33615 1.13287 0.85888 0.98150 1.01869 1.22357 0.82860 1.20462 0.48927 0.29060 0.48380 1.13254 0.85914 0.97629 0.86248 1.18512 1.04213 1.14847 0.38930 0.27826 0.36653 1.17454 0.81371 0.71627 0.78725 0.79523 0.85669 0.88796 0.07839 0.33090 0.10085 1.17453 0.81363 0.70722 0.88253 0.86867 0.87721 0.75850 0.06807 0.14453 0.12499 1.17426 0.81387 0.71321 0.76590 0.89615 0.87483 0.87817 0.17073 0.07054 0.20100 1.17443 0.81380 0.73373 0.64855 0.72951 0.86932 0.95026 0.02655 0.07738 0.11372 1.17432 0.81375 0.75060 0.37663 0.83993 0.88629 0.88270 0.07910 -0.06367 -0.24600 1.17437 0.81377 0.75256 0.41666 0.81297 0.84806 0.93149 0.11134 -0.05032 -0.19287 1.17438 0.81371 0.75145 0.41927 0.83425 0.85079 0.89993 -0.00645 0.01155 -0.13892 1.17433 0.81380 0.75015 0.44312 0.86706 0.86440 0.87219 0.01125 0.02731 -0.13236 1.17437 0.81399 0.75431 0.56326 0.79684 0.87425 0.94716 0.18750 0.12538 0.17565 1.17436 0.81404 0.75046 0.56997 0.80814 0.87624 0.93947 0.19656 0.12678 0.18862 1.17437 0.81401 0.75144 0.56994 0.85452 0.85899 0.90689 0.19823 0.12864 0.19054 1.17447 0.81389 0.75038 0.55881 0.82657 0.88411 0.85379 0.11921 0.05233 -0.02866 1.17437 0.81399 0.75217 0.57361 0.84664 0.85278 0.92033 0.18298 0.09453 0.15894 1.17442 0.81415 0.75595 0.53322 0.80651 0.88854 0.90745 0.21962 0.16999 -0.04391 1.17443 0.81415 0.75699 0.53158 0.79504 0.87333 0.92983 0.17953 0.09565 0.07026 1.17442 0.81413 0.75599 0.53225 0.83407 0.86227 0.90621 0.09933 0.14544 0.10829 1.17440 0.81412 0.75364 0.54607 0.84903 0.86991 0.88800 0.17901 0.17336 0.01046 1.17440 0.81404 0.75854 0.53914 0.84269 0.88834 0.87847 0.16717 0.20889 -0.01240 1.17439 0.81407 0.75557 0.54330 0.82017 0.85015 0.94194 0.08559 0.10474 0.18656 1.17471 0.81400 0.81646 0.22733 0.83999 0.81923 0.75855 0.05739 0.08357 0.10097 1.17443 0.81415 0.75815 0.52504 0.82439 0.86027 0.91608 0.09804 0.08442 0.15481 1.17443 0.81415 0.75780 0.52390 0.83695 0.87333 0.89014 0.17366 0.18532 -0.01958 1.17416 0.81432 0.72676 0.71987 0.88215 0.91820 0.94840 0.16753 0.19612 0.21315 1.17444 0.81416 0.75946 0.53027 0.83615 0.85264 0.90701 0.17393 0.08587 0.08236 0.50818 0.15418 0.50488 0.14723 0.50281 0.19324 0.51359 0.23169 0.51505 0.23813 0.51540 0.23831 0.51470 0.22471 0.51550 0.25763 0.51555 0.25680 0.51540 0.25169 0.51532 0.25092 0.50574 0.20208 0.50672 0.20465 0.51399 0.24417 0.51406 0.24527 0.50343 0.24187 0.50509 0.24800 0.50125 0.24443 0.51452 0.24842 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 Cl S O O 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 C H H H H H H H H H H H H H H H H H H H -0.001155 0.891253 -0.253866 -0.546436 -0.512396 -0.240271 -0.541793 -0.419876 -0.558661 -0.137255 0.506330 0.381968 0.390031 0.308754 -0.412710 -0.444620 -0.447553 -0.004895 -0.370322 -0.225953 -0.220797 -0.232399 -0.258021 -0.259278 -0.276472 0.307808 -0.209770 -0.210100 -0.760662 -0.216296 0.337640 0.347891 0.303953 0.254724 0.246813 0.246294 0.260587 0.226866 0.227648 0.232912 0.233763 0.292180 0.288631 0.241844 0.240672 0.254705 0.246905 0.254320 0.237065 0.00000 -8.29178991e-01 1.20605297e+00 3.58681545e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1076 3.0655 0.9117 3.8302 -169.2715 -185.3512 -177.6595 18.4472 18.1493 -11.6266 8.1559 -7.9238 -0.2321 18.4472 18.1493 -11.6266 -84.3225 12.4201 38.5977 -75.7131 53.0569 139.2952 -13.1378 -21.9817 -11.9128 10.5797 -7807.1631 -3467.7647 -3882.1100 600.1352 -399.7338 357.3159 -52.8108 -366.9878 -98.8041 -1831.8438 -1922.4130 -1178.3668 -34.3392 -53.8005 167.1326 0 -2083.0870621 4.089E-9 1.355E-5 6.0637319,-5.8911671,-0.1725648,13.7150636,13.4935746,-8.6440571 C01 [X(C24H19Cl1O4S1)] -0.829179 1.206053 0.3586815 @ -0.000010545 0.000011227 -0.000005126 -0.000026421 0.000013366 0.000095468 -0.000011315 -0.000011277 0.000010342 0.000033189 0.000019624 -0.000063246 -0.000008776 -0.000002694 0.000003096 0.000003611 0.000023728 0.000007627 0.000027484 -0.000024614 0.000002100 -0.000001023 -0.000016087 0.000015682 -0.000007906 0.000003330 -0.000004442 0.000008924 0.000024319 -0.000014815 0.000001454 -0.000000289 -0.000002494 -0.000005649 -0.000002826 0.000010568 0.000010595 -0.000007070 -0.000005960 0.000010411 0.000002092 0.000004717 -0.000002797 -0.000007644 0.000004770 -0.000004687 -0.000011675 0.000000135 0.000001409 -0.000004497 -0.000003817 -0.000026897 -0.000019132 -0.000034567 -0.000006752 0.000002690 -0.000006693 -0.000002898 0.000000172 0.000015568 0.000003495 -0.000000624 0.000001871 0.000003188 -0.000006109 -0.000007800 0.000005489 -0.000002930 -0.000008869 -0.000002765 0.000010226 0.000010317 0.000013717 0.000001478 0.000000646 0.000000989 -0.000022648 -0.000022188 -0.000002179 0.000002532 0.000001911 -0.000001205 -0.000002208 -0.000001928 -0.000009668 0.000022211 -0.000008988 -0.000000660 0.000003797 0.000000097 -0.000003263 0.000002053 -0.000002317 0.000003329 -0.000007588 0.000000432 0.000000404 0.000004426 -0.000003137 -0.000002721 0.000004692 0.000006557 0.000000972 -0.000007771 0.000004276 0.000002609 -0.000008582 -0.000004865 0.000004196 0.000001918 -0.000007888 -0.000002517 -0.000001893 0.000007551 -0.000001837 -0.000008767 0.000008865 0.000003079 -0.000007202 -0.000009748 0.000003165 -0.000001230 -0.000010792 0.000001713 0.000003508 0.000007476 -0.000003110 -0.000006654 -0.000002280 -0.000002019 0.000006101 0.000003284 0.000001128 -0.000001036 -0.000003414 0.000000595 0.000006897 0.000001773 0.000001291 0.000009264 0.000000585 0.000001376 0.000009081 0.000010388 -0.000000206 0.000004313 -0.000000730 419.77239999999966 AuxInfo=1/0/N:29,30,27,28,22,23,21,20,24,25,17,19,16,15,26,18,13,14,12,11,9,10,7,8,1,6,4,5,3,2/E:(3,4)(9,10)(27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,27.1,28.1/rA:49ClSOO1O1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;s2;s1s7;s7;s3s8;s8;s9s11;s9;s10s13;s11;s12;s13;s2;s14;s15;s16s20;s17;s19s22;s18;s18;s3s6;s24;s25;s26;s27s28;s7;s9;s10;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s27;s28;s29;s29;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000275827 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C24H19ClO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 419.77239999999966 0 1 AuxInfo=1/0/N:29,30,27,28,22,23,21,20,24,25,17,19,16,15,26,18,13,14,12,11,9,10,7,8,1,6,4,5,3,2/E:(3,4)(9,10)(27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,27.1,28.1/rA:49ClSOO1O1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;s2;s1s7;s7;s3s8;s8;s9s11;s9;s10s13;s11;s12;s13;s2;s14;s15;s16s20;s17;s19s22;s18;s18;s3s6;s24;s25;s26;s27s28;s7;s9;s10;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s27;s28;s29;s29;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6030.inp" -scrdir="/scratch/" chk=000275827-Freq.chk nprocshared=4 mem=3GB #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 000275827 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 35 32 16 16 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 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 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 3 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000435 0.000087 0.085233 0.024536 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.619152e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3335.1483504421 354 820 354 114 114 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 419.77239999999966 AuxInfo=1/0/N:29,30,27,28,22,23,21,20,24,25,17,19,16,15,26,18,13,14,12,11,9,10,7,8,1,6,4,5,3,2/E:(3,4)(9,10)(27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,27.1,28.1/rA:49ClSOO1O1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;s2;s1s7;s7;s3s8;s8;s9s11;s9;s10s13;s11;s12;s13;s2;s14;s15;s16s20;s17;s19s22;s18;s18;s3s6;s24;s25;s26;s27s28;s7;s9;s10;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s27;s28;s29;s29;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.531807 0.000000 3.188375 5.463004 0.000000 5.089135 1.643623 6.527602 0.000000 3.381387 1.629271 5.662639 2.846704 0.000000 4.067522 6.761888 2.340310 7.910732 7.160246 0.000000 2.896609 2.006720 3.755744 2.860767 3.043818 5.065123 0.000000 1.895888 3.012082 2.453761 4.182627 3.347679 4.036361 1.535434 0.000000 4.148909 2.867706 4.063353 2.984270 3.801468 5.720810 1.546368 2.380048 0.000000 2.775800 4.337570 1.489211 5.309982 4.891020 2.788307 2.466413 1.560971 2.952036 0.000000 2.872312 3.402952 2.895834 4.330821 3.296515 5.010376 2.388393 1.521434 2.406742 2.573727 0.000000 4.035422 3.308560 3.826282 3.675059 3.556706 5.910081 2.377731 2.373543 1.537064 3.217331 1.417855 0.000000 4.719055 4.221524 3.634510 4.342307 5.208188 5.052985 2.457703 2.885216 1.533448 2.575536 3.140804 2.508775 0.000000 4.186810 4.779419 2.480215 5.302011 5.611751 3.667225 2.785774 2.575362 2.543299 1.531922 3.167320 3.153092 1.423870 0.000000 3.363896 4.452074 3.268958 5.441064 3.862734 5.463826 3.742341 2.658653 3.745483 3.531929 1.401158 2.458627 4.387166 4.261463 0.000000 5.250968 4.307876 4.831717 4.360408 4.302720 7.054761 3.732547 3.713868 2.667177 4.476813 2.452118 1.403126 3.473291 4.244887 2.865517 0.000000 6.126581 5.280203 4.798487 5.017495 6.370104 6.056835 3.719281 4.296247 2.573819 3.865558 4.409716 3.521863 1.412356 2.452180 5.570702 4.103693 0.000000 3.872650 1.899592 6.293876 2.837809 2.862656 6.995792 3.082327 4.015634 4.324975 5.081097 4.893022 5.033571 5.372331 5.683825 5.918869 6.156313 6.404247 0.000000 5.306647 6.152977 3.006190 6.598859 7.018244 3.569850 4.154530 3.887974 3.846135 2.540686 4.447527 4.431164 2.452986 1.413793 5.373600 5.351360 2.822159 6.919507 0.000000 4.744426 5.223328 4.400115 5.912099 4.537178 6.689016 4.711271 3.891223 4.322523 4.704944 2.415740 2.806658 4.997529 5.121193 1.416377 2.463572 5.953706 6.890365 6.157628 0.000000 5.526712 5.162616 5.062168 5.450707 4.727932 7.389060 4.707371 4.297258 3.907257 5.087471 2.799522 2.421150 4.629174 5.115076 2.462547 1.417361 5.332705 6.991964 6.148947 1.416549 0.000000 6.939005 6.552169 5.086694 6.376960 7.638063 5.997251 4.833229 5.189880 3.869218 4.364567 5.399966 4.698862 2.451894 2.833212 6.455787 5.236560 1.412398 7.526876 2.446422 6.858995 6.325321 0.000000 6.590942 6.922539 4.342674 7.061385 7.916918 4.895046 5.006992 5.025207 4.365755 3.845756 5.414941 5.069457 2.832827 2.451904 6.371052 5.773331 2.446639 7.751192 1.411300 6.948354 6.686124 1.414589 0.000000 3.613430 2.846144 6.496669 4.080988 3.135333 6.998388 3.915001 4.403232 5.318003 5.483750 5.327081 5.789678 6.320624 6.387185 6.127138 6.926787 7.482091 1.403173 7.596162 7.202435 7.551626 8.540428 8.589826 0.000000 5.050804 2.835955 7.136192 3.075943 4.093715 7.649232 3.762509 4.956204 4.802154 5.782497 5.899439 5.810993 5.681918 6.115730 7.057225 6.912400 6.482352 1.404387 7.225603 7.982772 7.919478 7.545205 7.875454 2.481055 0.000000 3.770140 6.530021 1.408583 7.689694 6.728959 1.249970 4.850333 3.585464 5.338365 2.471307 4.234170 5.222433 4.771721 3.439720 4.469796 6.237005 5.840559 7.067042 3.526517 5.622774 6.401393 5.888740 4.879362 7.092842 7.870652 0.000000 4.669237 4.159325 7.520231 5.198473 4.523801 7.655927 5.108558 5.609077 6.538125 6.499462 6.660254 7.135492 7.413140 7.400572 7.462431 8.306976 8.515823 2.407897 8.497292 8.583268 8.958078 9.488441 9.479151 1.414597 2.845292 7.934422 0.000000 5.842021 4.153442 8.071987 4.462087 5.229383 8.246651 4.992703 6.047684 6.128921 6.748876 7.121590 7.152234 6.879928 7.167342 8.236039 8.295096 7.658768 2.410059 8.167844 9.241955 9.267645 8.609604 8.840095 2.847612 1.414794 8.627931 2.459010 0.000000 4.650401 7.615939 2.389583 8.821345 7.557309 2.471760 6.060020 4.650473 6.440406 3.777160 4.939236 6.021743 5.937767 4.679700 4.745895 6.820337 6.958996 8.265684 4.684889 5.725176 6.681926 6.956904 5.926436 8.175926 9.183879 1.510185 9.046412 9.956233 0.000000 5.676326 4.671494 8.237857 5.349954 5.399643 8.243566 5.550962 6.319707 6.877374 7.060243 7.443177 7.721415 7.651087 7.741260 8.407305 8.905125 8.588052 2.772662 8.750139 9.501834 9.723011 9.513411 9.586198 2.453215 2.452029 8.650930 1.415343 1.415392 9.887544 0.000000 3.255006 2.476932 4.123643 3.189440 3.771869 4.937248 1.102292 2.243394 2.258918 2.674171 3.401735 3.398486 2.712713 2.892882 4.740472 4.741309 3.821494 2.867058 4.077833 5.774915 5.775300 4.787057 4.891050 3.761582 3.236957 4.997953 4.734503 4.331518 6.356854 4.964741 0.000000 5.003920 2.879070 5.162561 2.373269 3.987338 6.743113 2.216189 3.371315 1.102545 4.004678 3.331051 2.231413 2.206564 3.458231 4.599682 2.968739 2.735938 4.337819 4.642120 4.988126 4.333450 4.137019 4.915161 5.513033 4.591652 6.421574 6.692194 5.962863 7.541590 6.877326 2.718277 0.000000 2.781701 4.616025 2.101182 5.670491 5.285080 2.280106 2.856994 2.194895 3.677523 1.107687 3.510126 4.182972 3.267896 2.174158 4.446847 5.503682 4.464187 4.934358 2.854262 5.706849 6.145912 4.833644 4.177542 5.217930 5.536956 2.473648 6.040422 6.312793 3.943632 6.532362 2.660518 4.629120 0.000000 3.059021 4.948336 3.196212 6.149972 4.211282 5.158085 4.275419 2.963613 4.577082 3.728952 2.173706 3.450793 5.129403 4.749114 1.093883 3.959278 6.386759 6.169922 5.774453 2.192953 3.459134 7.176145 6.910720 6.137692 7.394770 4.138955 7.394391 8.457222 4.216452 8.452315 5.167076 5.488979 4.478810 0.000000 6.174696 4.732096 5.706529 4.390928 4.918235 7.860191 4.272069 4.551307 2.970349 5.225792 3.450264 2.180509 3.700429 4.727673 3.960716 1.095217 3.975109 6.581206 5.740452 3.457407 2.188741 5.136122 5.913913 7.501966 7.164428 7.108093 8.854591 8.573274 7.751293 9.322446 5.180449 2.905348 6.220052 5.054447 0.000000 6.738504 5.312585 5.722339 4.718389 6.436771 7.088618 4.091999 4.900172 2.778587 4.744055 4.857480 3.725791 2.171271 3.442969 6.013688 4.070258 1.096086 6.521458 3.918209 6.229210 5.396358 2.180091 3.441633 7.712455 6.498621 6.842009 8.762530 7.724490 7.938112 8.762965 4.247966 2.507238 5.362316 6.926094 3.667976 0.000000 5.363759 6.778421 2.815931 7.408468 7.541428 2.777975 4.778042 4.253762 4.716142 2.727206 4.923327 5.174250 3.444284 2.173873 5.693000 6.131259 3.917454 7.395089 1.095428 6.579742 6.772543 3.439612 2.176935 7.905895 7.763134 2.886689 8.727065 8.595912 4.003495 9.038450 4.649263 5.592250 2.795180 5.901159 6.632352 5.013452 0.000000 5.414797 6.156707 5.064115 6.893323 5.283391 7.287342 5.741598 4.817245 5.416638 5.580862 3.412249 3.901991 6.049927 6.080872 2.178474 3.450026 6.983067 7.771217 7.035078 1.095496 2.176121 7.820452 7.843533 7.958412 8.926492 6.149251 9.320425 10.152305 5.995373 10.322916 6.796615 6.074086 6.549064 2.526964 4.354841 7.266844 7.363930 0.000000 6.593730 6.064931 6.057520 6.186016 5.569311 8.395472 5.735667 5.391194 4.828679 6.144272 3.895006 3.416668 5.509653 6.072339 3.449431 2.178869 6.034663 7.928674 7.022484 2.176734 1.095661 6.983551 7.431906 8.508876 8.825741 7.370430 9.921679 10.192646 7.541731 10.678841 6.796933 5.112377 7.215654 4.358824 2.518111 5.978899 7.666656 2.496592 0.000000 8.017891 7.415072 6.149065 7.057024 8.544571 6.998750 5.803810 6.251734 4.749148 5.459903 6.392140 5.574427 3.442696 3.928621 7.421575 5.946650 2.177416 8.387232 3.439929 7.707711 7.048003 1.095411 2.181138 9.468087 8.291718 6.915431 10.389245 9.337528 7.935016 10.324438 5.729701 4.837389 5.905090 8.185293 5.678163 2.510840 4.345989 8.650272 7.594988 0.000000 7.477188 7.990315 5.034081 8.132762 8.984174 5.256883 6.059418 6.007578 5.460904 4.715420 6.414976 6.124932 3.928021 3.442328 7.290951 6.773475 3.440279 8.741757 2.175523 7.849771 7.618216 2.181051 1.095202 9.546094 8.819338 5.338714 10.372794 9.711180 6.274615 10.441813 5.882693 5.993232 4.934735 7.769299 6.894353 4.348717 2.505696 8.688569 8.318404 2.514850 0.000000 3.046421 2.947360 6.136986 4.403892 2.682329 6.791519 3.972889 4.121014 5.361510 5.326844 4.887535 5.544281 6.417071 6.395523 5.476254 6.622857 7.677835 2.172347 7.644668 6.554696 7.057853 8.747029 8.731558 1.094288 3.459931 6.739531 2.201923 3.941286 7.670850 3.458459 4.071644 5.690196 5.168165 5.369080 7.312318 7.957769 7.900074 7.213625 8.005816 9.724223 9.698619 0.000000 5.585585 2.930549 7.290914 2.602845 4.392452 7.944928 3.718679 5.115701 4.438796 5.870887 5.936067 5.590428 5.284292 5.930932 7.179916 6.600710 5.889819 2.174640 7.007491 7.986034 7.734692 6.980706 7.479500 3.460477 1.095161 8.128993 3.939266 2.201283 9.475209 3.457192 3.203947 4.017716 5.738888 7.662663 6.696572 5.768075 7.668906 8.984136 8.587049 7.631715 8.428604 4.342811 0.000000 4.978716 5.020861 7.949838 6.173365 5.122249 7.946788 5.923222 6.207754 7.397526 7.076889 7.242889 7.869266 8.252824 8.118262 7.898619 9.032478 9.417540 3.405673 9.185920 9.051927 9.561251 10.355231 10.249453 2.175157 3.940156 8.236773 1.094914 3.450015 9.241234 2.181733 5.603432 7.634539 6.571046 7.688942 9.655336 9.720745 9.315571 9.699625 10.524802 11.290735 11.116499 2.539223 5.033966 0.000000 6.828199 5.011936 8.857596 5.050629 6.197780 8.934254 5.746456 6.899320 6.749433 7.480316 7.982689 7.896427 7.391485 7.740507 9.159394 9.013126 8.010448 3.408263 8.642587 10.135333 10.069968 8.893835 9.184779 3.942560 2.176277 9.392193 3.450287 1.095008 10.772392 2.182187 4.994320 6.476855 7.011550 9.431581 9.194747 8.012989 9.099239 11.079738 10.973370 9.527839 10.004674 5.036168 2.539017 4.353216 0.000000 5.183294 7.842760 2.539274 8.926445 7.758354 3.255834 6.247385 4.859764 6.369403 4.010584 4.848538 5.801354 5.811397 4.656828 4.535325 6.409047 6.720301 8.713231 4.603798 5.289090 6.174299 6.676855 5.706616 8.743554 9.631258 2.159994 9.719978 10.516261 1.101974 10.551049 6.662767 7.454699 4.428605 4.145467 7.301428 7.667722 4.035766 5.501403 6.940028 7.599769 6.034029 8.225127 9.824116 9.983736 11.324192 0.000000 5.489931 8.549921 3.324191 9.766124 8.545395 2.648438 6.957446 5.601519 7.379204 4.601226 6.003704 7.060664 6.761258 5.427099 5.843680 7.879160 7.706351 9.061720 5.210856 6.812581 7.760885 7.550367 6.391225 8.918550 9.923738 2.149147 9.678486 10.601012 1.099571 10.481633 7.139410 8.473689 4.581239 5.283681 8.784357 8.729827 4.358248 7.045815 8.603209 8.484366 6.577398 8.449709 10.242438 9.816857 11.381313 1.810188 0.000000 4.291106 7.468380 2.774641 8.790037 7.194516 3.080847 6.138813 4.641719 6.653141 4.110212 4.851997 6.090185 6.396473 5.237299 4.448114 6.867917 7.537852 8.094861 5.485278 5.461623 6.585790 7.706273 6.781086 7.854975 9.133799 2.145438 8.731391 9.885494 1.105157 9.697176 6.520854 7.749737 4.285960 3.705107 7.874978 8.455470 4.906386 5.613139 7.442183 8.721379 7.227883 7.229877 9.517158 8.831010 10.772934 1.779790 1.794405 0.000000 6.577012 5.766892 9.124368 6.402287 6.455551 8.927371 6.593174 7.319902 7.926716 7.973319 8.489065 8.797828 8.631425 8.664573 9.433988 9.994781 9.535665 3.868151 9.598567 10.556088 10.807782 10.397958 10.425960 3.442938 3.442114 9.428855 2.177044 2.177003 10.659377 1.095490 5.947787 7.924007 7.358249 9.426448 10.410155 9.724511 9.828323 11.359411 11.768265 11.187270 11.231744 4.365371 4.364281 2.508427 2.508910 11.381543 11.182730 10.465396 0.000000 C24H19ClO4S 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 0 419.77239999999966 AuxInfo=1/0/N:29,30,27,28,22,23,21,20,24,25,17,19,16,15,26,18,13,14,12,11,9,10,7,8,1,6,4,5,3,2/E:(3,4)(9,10)(27,28)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,26.1,27.1,28.1/rA:49ClSOO1O1O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;;s2;s1s7;s7;s3s8;s8;s9s11;s9;s10s13;s11;s12;s13;s2;s14;s15;s16s20;s17;s19s22;s18;s18;s3s6;s24;s25;s26;s27s28;s7;s9;s10;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s27;s28;s29;s29;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1881322 0.1113855 0.1064984 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= 25651 NPrTT= 129971 LenC2= 21621 LenP2D= 64937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 4.97D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 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= 338 338 338 338 338 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -2082.30425108924 -2081.22489756188 1.079353527358 -2082.44660638582 -1.221708823939 -2082.61980906655 -0.173202680737 -2083.00133902104 -0.381529954482 -2083.02225108313 -0.020912062093 -2083.07853886070 -0.056287777566 -2083.08567775304 -0.007138892344 -2083.08667085306 -0.000993100022 -2083.08684265367 -0.000171800604 -2083.08687042816 -0.000027774491 -2083.08687886442 -0.000008436265 -2083.08713904282 -0.000260178397 -2083.08715392132 -0.000014878496 -2083.08714463383 0.000009287486 -2083.08715466869 -0.000010034862 -2083.08715514516 -0.000000476469 -2083.08715515907 -0.000000013906 -2083.08715516080 -0.000000001736 -2083.08715516117 -0.000000000367 -2083.08715516109 0.000000000085 -2083.08715516117 -0.000000000083 -2083.08715516 22 2.074702164956e+03 -1.156338762211e+04 4.070449951548e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 399424 IEndB= 399424 NGot= 402653184 MDV= 402396071 LenX= 402396071 LenY= 402270314 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652336 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= 740000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.74D-14 1.00D-09 XBig12= 6.24D+02 7.79D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.74D-14 1.00D-09 XBig12= 3.03D+02 3.37D+00. 147 vectors produced by pass 2 Test12= 2.74D-14 1.00D-09 XBig12= 1.29D+00 1.17D-01. 147 vectors produced by pass 3 Test12= 2.74D-14 1.00D-09 XBig12= 7.78D-04 1.87D-03. 122 vectors produced by pass 4 Test12= 2.74D-14 1.00D-09 XBig12= 1.61D-07 2.49D-05. 15 vectors produced by pass 5 Test12= 2.74D-14 1.00D-09 XBig12= 1.88D-11 3.35D-07. 3 vectors produced by pass 6 Test12= 2.74D-14 1.00D-09 XBig12= 7.27D-15 7.34D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 728 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 298.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.072 -27.778 294.755 -5.621 -14.802 293.250 477.352 -44.506 640.895 -11.771 -73.818 631.114 (Enter /mnt/data/applications/G09/g09/l716.exe) PT16366.400S 2018-03-20T02:15:05.000+01:00 -100.70070 -88.28063 -18.81652 -18.77374 -18.75614 -18.75389 -10.04308 -10.00290 -9.99092 -9.97246 -9.95872 -9.94122 -9.93653 -9.93640 -9.93435 -9.93408 -9.93221 -9.93141 -9.93103 -9.92392 -9.92339 -9.92121 -9.91997 -9.91972 -9.91930 -9.91628 -9.91279 -9.91227 -9.91216 -9.91124 -9.17955 -7.87264 -7.00521 -6.99190 -6.99138 -5.89267 -5.89069 -5.88946 -1.01906 -0.95701 -0.94494 -0.86693 -0.85088 -0.80585 -0.79501 -0.77812 -0.75594 -0.72870 -0.71653 -0.70232 -0.69989 -0.69312 -0.68534 -0.67766 -0.66199 -0.63336 -0.60522 -0.57722 -0.57279 -0.56428 -0.56229 -0.54855 -0.53408 -0.52097 -0.51028 -0.49337 -0.47659 -0.46264 -0.45635 -0.45314 -0.43959 -0.43479 -0.43046 -0.42846 -0.42228 -0.41787 -0.41445 -0.40843 -0.40530 -0.40119 -0.39511 -0.39243 -0.39084 -0.38306 -0.38060 -0.37293 -0.37006 -0.36256 -0.35110 -0.35090 -0.34281 -0.34022 -0.33819 -0.33104 -0.32884 -0.32445 -0.31755 -0.31139 -0.30633 -0.30458 -0.27744 -0.27195 -0.26502 -0.25699 -0.25111 -0.24605 -0.24199 -0.24034 -0.23648 -0.23337 -0.22899 -0.22749 -0.22378 -0.21826 -0.08763 -0.07650 -0.06399 -0.06245 -0.05896 -0.05627 -0.04921 -0.03623 -0.02649 -0.00747 -0.00334 0.00702 0.04896 0.06971 0.07725 0.08073 0.08410 0.09303 0.09713 0.10091 0.10522 0.11055 0.11636 0.11688 0.12066 0.12459 0.12599 0.12748 0.12838 0.13686 0.14147 0.14600 0.14744 0.15010 0.15635 0.15818 0.16676 0.16927 0.17375 0.18630 0.19108 0.19761 0.20181 0.20260 0.20805 0.21307 0.21421 0.22502 0.22796 0.23952 0.24146 0.24454 0.24559 0.25335 0.25523 0.26175 0.26425 0.26787 0.27414 0.28248 0.28648 0.29292 0.29913 0.30224 0.30454 0.31511 0.31590 0.32001 0.32805 0.33086 0.33559 0.33982 0.34323 0.34359 0.34656 0.35182 0.35356 0.36203 0.36329 0.36734 0.37119 0.37387 0.37713 0.38295 0.38688 0.38759 0.38811 0.39478 0.40141 0.40577 0.40868 0.41059 0.41703 0.42572 0.42825 0.43343 0.43854 0.44207 0.44453 0.45654 0.45846 0.46342 0.46787 0.47231 0.48240 0.48675 0.49836 0.50648 0.51466 0.52685 0.53414 0.54580 0.55368 0.55997 0.56398 0.56957 0.57565 0.58222 0.59143 0.59861 0.60619 0.61292 0.61450 0.61821 0.62588 0.63328 0.64160 0.64477 0.65408 0.65918 0.66164 0.67517 0.68096 0.69247 0.70123 0.70613 0.71926 0.72409 0.73487 0.74846 0.76213 0.77303 0.78422 0.79315 0.81275 0.82591 0.83362 0.84330 0.85112 0.86398 0.86897 0.87323 0.88853 0.89634 0.89887 0.91766 0.92270 0.93599 0.93755 0.95397 0.95454 0.96716 0.97389 0.97990 0.98835 1.00042 1.00506 1.01504 1.02786 1.04680 1.06326 1.06918 1.07194 1.09236 1.09946 1.10871 1.12073 1.12508 1.14102 1.14542 1.16191 1.17316 1.18816 1.20919 1.21640 1.23023 1.24501 1.26228 1.27532 1.29105 1.31950 1.33762 1.34676 1.41724 1.43612 1.47162 1.47411 1.49455 1.51038 1.60098 1.66568 1.77858 5.09377 5.20369 5.21595 5.92781 5.94375 5.97859 7.45802 8.82759 22.26559 22.29454 22.36486 22.39299 22.50448 22.51183 22.53300 22.55644 22.56982 22.57604 22.58383 22.60101 22.61243 22.62037 22.65339 22.66360 22.67958 22.68824 22.69230 22.71146 22.71814 22.75181 22.78436 22.80641 41.44212 41.46212 41.52049 41.52710 191.70997 217.72999 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 Cl S O O 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 C H H H H H H H H H H H H H H H H H H H -0.000973 0.891394 -0.253926 -0.546436 -0.512399 -0.240215 -0.542214 -0.420664 -0.558493 -0.136351 0.506634 0.381838 0.390143 0.308320 -0.412497 -0.444671 -0.447479 -0.004932 -0.370495 -0.225905 -0.220830 -0.232538 -0.257904 -0.259430 -0.276320 0.307683 -0.209816 -0.210122 -0.760684 -0.216290 0.337767 0.347912 0.303887 0.254641 0.246791 0.246281 0.260665 0.226859 0.227644 0.232975 0.233720 0.292270 0.288593 0.241849 0.240691 0.254717 0.246914 0.254332 0.237059 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 30 Cl S O O 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 C -0.000973 0.891394 -0.253926 -0.546436 -0.512399 -0.240215 -0.204447 -0.420664 -0.210582 0.167536 0.506634 0.381838 0.390143 0.308320 -0.157856 -0.197880 -0.201198 -0.004932 -0.109830 0.000955 0.006815 0.000437 -0.024184 0.032840 0.012273 0.307683 0.032033 0.030569 -0.004720 0.020769 0.00000 8.52140977e-01 7.76790075e-01 9.70528552e-01 3.08071876e+02 -2.77778951e+01 2.94755030e+02 -5.62072281e+00 -1.48023215e+01 2.93249644e+02 -6.2052 0.0003 0.0015 0.0018 2.2305 6.7816 20.0812 26.0927 32.1797 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9679 26.0432 32.1381 42.4616 48.1582 52.1407 57.8888 69.2090 76.3325 104.8174 107.7570 133.8609 143.6222 152.9217 159.8231 168.0214 182.7560 200.9613 217.1770 237.4127 246.4629 262.4715 278.8488 321.3881 330.5001 344.4082 368.3744 385.4917 404.2928 409.4439 424.5845 445.6614 448.5998 486.6186 494.3402 511.9827 537.3137 550.0814 553.8398 588.4872 603.4040 606.4121 610.4536 624.5818 650.8779 657.2847 690.3430 706.1392 723.0614 738.0088 757.6112 760.6595 767.6055 782.8692 791.3566 804.7857 835.8208 851.7594 857.3769 864.7705 882.9592 891.3269 916.2822 923.7085 934.9916 943.2045 954.7102 959.0613 977.1080 981.1285 983.7731 990.4068 992.0964 994.2427 1004.1289 1008.2423 1017.4384 1027.8658 1040.5100 1044.9580 1050.4026 1059.8720 1076.9004 1080.6007 1105.3784 1153.7952 1168.5197 1173.2594 1176.3241 1178.0977 1179.7957 1184.8551 1187.2354 1199.2519 1204.7175 1227.9422 1243.3013 1267.4014 1287.6007 1297.3850 1303.9869 1312.8358 1319.0033 1380.8160 1383.4900 1383.8031 1397.8948 1436.5761 1441.4213 1451.3617 1451.9505 1453.4198 1453.4673 1462.1091 1479.9055 1577.9278 1586.8616 1602.5372 1604.1490 1611.7432 1622.8516 1654.3627 3007.3389 3008.7633 3058.8657 3089.3720 3098.9550 3127.4715 3130.5411 3136.3496 3136.8192 3142.5464 3143.1849 3146.8738 3148.8510 3156.3600 3156.4743 3166.0206 3166.2231 3169.8466 3175.0200 5.4398 7.2317 5.4030 3.5623 1.8475 4.9244 5.4916 2.6726 3.0900 4.4150 6.6409 5.2430 6.6136 6.8402 11.2361 9.0648 6.1220 9.5111 5.7104 7.4558 8.8239 6.6879 5.5966 4.9756 6.4351 7.4050 9.3514 5.6847 2.8204 3.5125 5.5481 3.7385 4.8321 4.7724 4.3073 4.1700 4.3624 5.7125 3.3037 4.8547 6.4700 5.3633 5.3185 6.1734 5.9805 6.9544 2.3684 4.2507 4.7194 3.0332 1.6291 1.4687 2.0324 2.7862 4.5086 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