Gaussian 09 GINC-KIMIK2021 CBGUSER 000249585 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 260.20209999999986 0 1 AuxInfo=1/0/N:17,21,15,13,11,9,7,5,3,4,6,8,10,12,14,16,18,19,20,2,1/CRV:17.2,18.2,19.3,20.1/rA:55OO1CCCCCCCCCCCCCCCC2C2C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s1s2s19;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17251.inp" -scrdir="/scratch/" chk=000249585.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000249585 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R54 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 21 21 21 20 21 20 4 5 22 23 6 24 25 7 26 27 8 28 29 9 30 31 10 32 33 11 34 35 12 36 37 13 38 39 14 40 41 15 42 43 16 44 45 17 46 47 18 48 49 50 51 52 19 20 53 54 55 1.3846 1.4526 1.2102 1.5347 1.5347 1.1071 1.1071 1.5347 1.1071 1.1071 1.5347 1.1071 1.1071 1.5347 1.1072 1.1072 1.5347 1.1071 1.1071 1.5346 1.1072 1.1072 1.5347 1.1071 1.1071 1.5348 1.1075 1.1075 1.5345 1.1071 1.1071 1.533 1.1075 1.1075 1.5352 1.1069 1.1069 1.5401 1.1084 1.1084 1.5271 1.1076 1.1076 1.4382 1.1171 1.1171 1.0959 1.0957 1.0959 1.2079 1.4238 1.095 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A95 A96 A97 A98 A99 A100 20 4 4 4 5 5 22 3 3 3 6 6 24 3 3 3 7 7 26 4 4 4 8 8 28 5 5 5 9 9 30 6 6 6 10 10 32 7 7 7 11 11 34 8 8 8 12 12 36 9 9 9 13 13 38 10 10 10 14 14 40 11 11 11 15 15 42 12 12 12 16 16 44 13 13 13 17 17 46 14 14 14 18 18 48 15 15 15 50 50 51 1 1 2 1 1 1 53 53 54 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 21 21 21 21 21 21 21 5 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 12 36 37 36 37 37 13 38 39 38 39 39 14 40 41 40 41 41 15 42 43 42 43 43 16 44 45 44 45 45 17 46 47 46 47 47 18 48 49 48 49 49 50 51 52 51 52 52 2 19 19 53 54 55 54 55 55 115.9082 111.4328 109.8867 109.8863 109.8526 109.8525 105.7748 111.4198 109.8436 109.8441 109.8967 109.8964 105.7865 111.4333 109.883 109.8833 109.8531 109.8526 105.7807 111.4186 109.8435 109.8434 109.906 109.9061 105.7688 111.4379 109.8785 109.8789 109.8565 109.8568 105.7768 111.3789 109.8225 109.8225 109.933 109.9334 105.7997 111.4456 109.8808 109.8812 109.8505 109.8508 105.776 111.3762 109.8333 109.833 109.9458 109.9463 105.7535 111.4392 109.8641 109.8637 109.868 109.8686 105.7821 111.1746 109.7641 109.7646 110.0801 110.0799 105.8395 111.4956 109.9626 109.962 109.7777 109.7779 105.7026 111.1254 110.1878 110.1876 109.7417 109.7416 105.7159 111.7197 109.8566 109.8564 109.7047 109.7044 105.8291 111.6278 110.059 110.0592 109.8312 109.8314 105.2388 111.609 111.1875 111.6094 107.42 107.3661 107.4199 121.6007 109.057 129.3423 102.4176 109.7027 109.6813 112.0237 112.0234 110.676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A101 A102 A103 A104 16 18 16 18 18 19 18 19 19 20 19 20 44 44 44 44 -1 -1 -2 -2 180.3839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.8825 179.7854 179.3273 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 21 21 20 20 20 5 5 5 22 22 22 23 23 23 4 4 4 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 9 9 9 38 38 38 39 39 39 10 10 10 40 40 40 41 41 41 11 11 11 42 42 42 43 43 43 12 12 12 44 44 44 45 45 45 13 13 13 46 46 46 47 47 47 14 14 48 48 49 49 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 20 20 21 21 21 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 2 19 53 54 55 6 24 25 6 24 25 6 24 25 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 10 32 33 10 32 33 10 32 33 11 34 35 11 34 35 11 34 35 12 36 37 12 36 37 12 36 37 13 38 39 13 38 39 13 38 39 14 40 41 14 40 41 14 40 41 15 42 43 15 42 43 15 42 43 16 44 45 16 44 45 16 44 45 17 46 47 17 46 47 17 46 47 18 48 49 18 48 49 18 48 49 50 51 52 50 51 52 50 51 52 1 2 1 2 1 2 -0.0111 179.9908 179.8334 60.7095 -61.0527 179.9904 -57.989 57.9698 57.9872 -179.9922 -64.0334 -58.0068 64.0138 179.9726 -179.9946 58.0038 -57.9934 -57.9716 -179.9733 64.0296 57.9831 -64.0185 179.9843 179.9959 57.9644 -57.9725 58.006 -64.0255 -179.9624 -58.0137 179.9548 64.0179 -179.9938 58.0002 -57.9872 -57.9749 -179.9809 64.0317 57.9873 -64.0187 179.9939 179.9981 57.9735 -57.9767 -58.0065 179.9689 64.0187 58.0028 -64.0219 -179.972 179.9973 -57.9975 57.9915 -57.984 64.0212 -179.9897 57.978 179.9831 -64.0278 179.9931 57.9466 -57.96 -58.0462 179.9073 64.0008 58.0321 -64.0144 -179.921 -179.9935 -57.9821 57.9946 57.9838 179.9952 -64.0281 -57.9702 64.0411 -179.9821 179.9922 -57.9736 57.9578 -58.0265 64.0078 179.9392 58.0108 -179.955 -64.0236 -179.9901 -57.9873 58.0072 58.0007 -179.9964 -64.002 -57.981 64.0219 -179.9837 179.9953 58.1326 -58.1423 58.1447 -63.718 -179.9929 -58.1537 179.9836 63.7087 -179.9987 -58.0109 58.014 57.8917 179.8795 -64.0956 -57.8898 64.098 -179.8771 -179.9966 57.7759 -57.7687 -57.8745 179.898 64.3534 57.8816 -64.3459 -179.8905 -60.0842 179.9891 60.0624 177.8407 57.914 -62.0128 61.9904 -57.9362 -177.863 -0.004 179.9969 122.5389 -57.4601 -122.5467 57.4542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 305 330 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 55 55 55 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 93208 LenC2= 11553 LenP2D= 35225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.10D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 305 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00244 0.00300 0.00304 0.00306 0.00307 0.00307 0.00307 0.00307 0.00309 0.00310 0.00315 0.00405 0.00432 0.00455 0.00952 0.01423 0.01959 0.03246 0.03404 0.03405 0.03406 0.03406 0.03408 0.03411 0.03415 0.03417 0.03429 0.03461 0.03474 0.03487 0.03548 0.03965 0.04266 0.04720 0.04740 0.04767 0.04768 0.04769 0.04769 0.04770 0.04771 0.04773 0.04774 0.04787 0.04808 0.04839 0.05065 0.05481 0.05559 0.05887 0.07528 0.08222 0.08379 0.08403 0.08414 0.08424 0.08430 0.08434 0.08437 0.08439 0.08443 0.08445 0.08447 0.08459 0.10129 0.10734 0.11127 0.12110 0.12246 0.12260 0.12267 0.12279 0.12282 0.12283 0.12286 0.12288 0.12290 0.12292 0.12296 0.12423 0.13482 0.14116 0.15889 0.15999 0.16021 0.16096 0.16123 0.19140 0.21136 0.21738 0.21906 0.21909 0.21909 0.21910 0.21910 0.21910 0.21920 0.21947 0.21966 0.22170 0.22596 0.23851 0.24433 0.26296 0.28130 0.28874 0.28982 0.28994 0.28994 0.28995 0.28996 0.28997 0.29009 0.29013 0.29017 0.29181 0.29673 0.31578 0.31837 0.31975 0.32742 0.32773 0.32845 0.32856 0.32857 0.32865 0.32873 0.32875 0.32885 0.32899 0.32902 0.32903 0.32904 0.32907 0.32909 0.32909 0.32910 0.32911 0.32912 0.32912 0.32912 0.32916 0.32928 0.32931 0.32980 0.33712 0.34097 0.34139 0.34159 0.34253 0.34303 0.35027 0.35686 0.38451 0.41115 0.43830 0.87538 1.02595 RFO step: Lambda=-3.83368466D-08. 1 2 3 0.00142077 0.00000132 0.00000000 0.00000080 0.00000008 0.00000008 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 R54 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 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0.00003 0.00004 -0.00031 -0.00018 -0.00053 -0.00039 -0.00015 -0.00001 2.65054 2.80367 2.37551 2.92020 2.92028 2.09811 2.09824 2.92023 2.09816 2.09828 2.92018 2.09820 2.09832 2.92017 2.09810 2.09797 2.92036 2.09818 2.09829 2.92032 2.09816 2.09804 2.92039 2.09832 2.09820 2.92001 2.09750 2.09740 2.92046 2.09839 2.09829 2.91778 2.09817 2.09822 2.92118 2.09839 2.09828 2.93958 2.09174 2.09201 2.91799 2.09643 2.09633 2.77564 2.09538 2.09655 2.09107 2.08950 2.09107 2.33544 2.72204 2.07656 2.08473 2.08473 2.00264 1.97787 1.90716 1.90733 1.90697 1.90667 1.85373 1.97929 1.90674 1.90638 1.90679 1.90677 1.85367 1.97953 1.90673 1.90650 1.90688 1.90649 1.85349 1.97718 1.90662 1.90710 1.90752 1.90738 1.85400 1.97824 1.90706 1.90730 1.90684 1.90669 1.85358 1.97801 1.90632 1.90667 1.90738 1.90720 1.85418 1.97929 1.90649 1.90686 1.90661 1.90698 1.85338 1.97509 1.90707 1.90758 1.90798 1.90765 1.85458 1.97890 1.90717 1.90694 1.90652 1.90665 1.85347 1.97088 1.90712 1.90633 1.90981 1.91047 1.85569 1.97851 1.90784 1.90819 1.90574 1.90600 1.85339 1.95334 1.92029 1.91898 1.90322 1.90357 1.86207 1.97281 1.90507 1.90481 1.91151 1.91192 1.85391 1.98332 1.91232 1.90676 1.90672 1.89742 1.85272 1.93702 1.94709 1.93677 1.88122 1.87762 1.88130 2.14721 1.93682 2.19916 1.82660 1.92551 1.92537 1.94115 1.94116 1.90338 3.12101 3.21141 3.14443 3.14044 -0.00083 3.14034 3.14006 1.05049 -1.05361 -3.13765 -1.00627 1.01444 1.01459 -3.13722 -1.11650 -1.00696 1.12441 -3.13806 -3.13722 1.01432 -1.00624 -1.00617 -3.13782 1.12481 1.01490 -1.11674 -3.13730 -3.13644 1.01595 -1.00549 1.01540 -1.11539 -3.13683 -1.00556 -3.13635 1.12539 -3.13993 1.01230 -1.00900 -1.00837 -3.13933 1.12256 1.01227 -1.11869 -3.13998 -3.13510 1.01713 -1.00413 -1.00481 -3.13577 1.12616 1.01729 -1.11367 -3.13492 -3.13792 -1.00694 1.01356 -1.00684 1.12414 -3.13855 1.01400 -3.13822 -1.11771 -3.13503 1.01786 -1.00480 -1.00467 -3.13496 1.12556 1.01747 -1.11282 -3.13548 -3.14142 -1.01033 1.01070 1.01086 -3.14123 -1.12021 -1.00977 1.12131 -3.14085 -3.13266 -1.00286 1.02045 -1.00288 1.12692 -3.13296 1.02034 -3.13306 -1.10975 -3.13904 -1.00874 1.01326 1.01270 -3.14018 -1.11818 -1.00780 1.12250 -3.13869 -3.13101 1.03331 -1.01261 1.02389 -1.09497 -3.14089 -1.00326 -3.12212 1.11514 3.14151 -1.00985 1.00935 1.01004 -3.14132 -1.12211 -1.00957 1.12225 3.14146 -3.12826 1.01673 -1.00617 -0.99958 -3.13777 1.12251 1.02766 -1.11054 -3.13344 -1.04486 3.14010 1.04195 3.11011 1.01189 -1.08626 1.08330 -1.01492 -3.11307 0.45116 -2.69181 2.59171 -0.55126 -1.68231 1.45790 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000009 0.005300 0.001421 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.961871e-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 R54 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 21 21 21 20 21 20 4 5 22 23 6 24 25 7 26 27 8 28 29 9 30 31 10 32 33 11 34 35 12 36 37 13 38 39 14 40 41 15 42 43 16 44 45 17 46 47 18 48 49 50 51 52 19 20 53 54 55 1.4025 1.4836 1.2571 1.5453 1.5453 1.1103 1.1103 1.5453 1.1103 1.1104 1.5453 1.1103 1.1104 1.5453 1.1103 1.1102 1.5454 1.1103 1.1104 1.5454 1.1103 1.1102 1.5454 1.1104 1.1103 1.5452 1.11 1.1099 1.5454 1.1104 1.1104 1.544 1.1103 1.1103 1.5458 1.1104 1.1104 1.5555 1.1069 1.107 1.5441 1.1094 1.1093 1.4688 1.1088 1.1095 1.1066 1.1057 1.1066 1.2359 1.4405 1.0989 1.1032 1.1032 -DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-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 A95 A96 A97 A98 A99 A100 20 4 4 4 5 5 22 3 3 3 6 6 24 3 3 3 7 7 26 4 4 4 8 8 28 5 5 5 9 9 30 6 6 6 10 10 32 7 7 7 11 11 34 8 8 8 12 12 36 9 9 9 13 13 38 10 10 10 14 14 40 11 11 11 15 15 42 12 12 12 16 16 44 13 13 13 17 17 46 14 14 14 18 18 48 15 15 15 50 50 51 1 1 2 1 1 1 53 53 54 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 21 21 21 21 21 21 21 5 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 12 36 37 36 37 37 13 38 39 38 39 39 14 40 41 40 41 41 15 42 43 42 43 43 16 44 45 44 45 45 17 46 47 46 47 47 18 48 49 48 49 49 50 51 52 51 52 52 2 19 19 53 54 55 54 55 55 114.7414 113.3264 109.2721 109.2811 109.2605 109.2427 106.2114 113.4013 109.248 109.2298 109.2517 109.2502 106.2083 113.4146 109.2481 109.2346 109.2565 109.2359 106.198 113.2863 109.2404 109.268 109.2915 109.2848 106.2268 113.3472 109.2664 109.279 109.2529 109.2441 106.2027 113.3282 109.2258 109.2438 109.2854 109.2752 106.2375 113.4017 109.2343 109.2555 109.242 109.2626 106.192 113.1663 109.2669 109.296 109.3174 109.3001 106.2607 113.3846 109.272 109.2593 109.2354 109.2417 106.1966 112.9204 109.269 109.2253 109.425 109.4633 106.323 113.3581 109.3108 109.3317 109.1915 109.2063 106.1923 111.9195 110.0257 109.9477 109.0464 109.0673 106.6873 113.0349 109.1514 109.1364 109.5223 109.5449 106.2219 113.6478 109.5741 109.2517 109.245 108.7021 106.1448 110.9827 111.5593 110.9697 107.787 107.5794 107.7908 123.0304 110.9736 125.9959 104.6585 110.3214 110.3178 111.2172 111.2205 109.0557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A101 A102 A103 16 18 16 18 19 18 19 20 19 44 44 44 -1 -1 -2 178.8271 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 184.0183 180.1669 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 21 21 20 20 20 5 5 5 22 22 22 23 23 23 4 4 4 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 9 9 9 38 38 38 39 39 39 10 10 10 40 40 40 41 41 41 11 11 11 42 42 42 43 43 43 12 12 12 44 44 44 45 45 45 13 13 13 46 46 46 47 47 47 14 14 48 48 49 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 20 20 21 21 21 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 2 19 53 54 55 6 24 25 6 24 25 6 24 25 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 10 32 33 10 32 33 10 32 33 11 34 35 11 34 35 11 34 35 12 36 37 12 36 37 12 36 37 13 38 39 13 38 39 13 38 39 14 40 41 14 40 41 14 40 41 15 42 43 15 42 43 15 42 43 16 44 45 16 44 45 16 44 45 17 46 47 17 46 47 17 46 47 18 48 49 18 48 49 18 48 49 50 51 52 50 51 52 50 51 52 1 2 1 2 1 -0.0481 179.918 179.9451 60.224 -60.3318 -179.7863 -57.669 58.1117 58.1188 -179.764 -63.9833 -57.7076 64.4096 -179.8097 -179.7699 58.0975 -57.6737 -57.6685 -179.8011 64.4277 58.13 -64.0026 -179.7738 -179.7275 58.1882 -57.6317 58.1573 -63.927 -179.7469 -57.6368 -179.7211 64.459 -179.9164 57.9883 -57.8233 -57.7885 -179.8838 64.3046 57.988 -64.1072 -179.9188 -179.6434 58.2621 -57.5489 -57.5876 -179.682 64.5069 58.2702 -63.8243 -179.6353 -179.8043 -57.7093 58.0586 -57.7016 64.3935 -179.8386 58.0831 -179.8218 -64.0539 -179.6519 58.2929 -57.5979 -57.5908 -179.6459 64.4632 58.271 -63.7841 -179.675 -180.0009 -57.8986 57.8979 57.9083 -179.9893 -64.1928 -57.8678 64.2345 -179.969 -179.5109 -57.4833 58.4439 -57.484 64.5437 -179.5292 58.4374 -179.535 -63.6078 -179.8617 -57.8056 58.0479 58.0156 -179.9283 -64.0748 -57.7507 64.3054 -179.8411 -179.4116 59.1849 -58.0356 58.6485 -62.755 -179.9755 -57.5002 -178.9037 63.8759 179.9861 -57.8687 57.823 57.8636 -179.9913 -64.2996 -57.8536 64.2915 179.9832 -179.2457 58.2344 -57.6646 -57.2792 -179.7991 64.3019 58.8719 -63.6481 -179.547 -59.8672 179.9131 59.6975 178.1957 57.976 -62.2397 62.067 -58.1527 -178.3684 25.8674 -154.2191 148.5243 -31.5622 -96.3811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 260.20209999999986 AuxInfo=1/0/N:17,21,15,13,11,9,7,5,3,4,6,8,10,12,14,16,18,19,20,2,1/CRV:17.2,18.2,19.3,20.1/rA:55OO1CCCCCCCCCCCCCCCC2C2C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s1s2s19;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5259435 0.0326250 0.0320442 -9.92634 -9.91108 -9.90219 -9.89369 -9.88826 -9.88506 -9.88271 -9.88163 -9.88129 -9.88022 -9.87955 -9.87907 -9.87888 -9.87884 -9.87866 -9.87144 -1.02670 -0.94380 -0.75503 -0.73549 -0.72757 -0.71622 -0.70419 -0.68909 -0.67006 -0.65321 -0.63327 -0.60561 -0.57668 -0.56079 -0.54219 -0.52554 -0.51704 -0.51396 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AuxInfo=1/0/N:17,21,15,13,11,9,7,5,3,4,6,8,10,12,14,16,18,19,20,2,1/CRV:17.2,18.2,19.3,20.1/rA:55OO1CCCCCCCCCCCCCCCC2C2C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s1s2s19;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6366719 0.0310987 0.0306409 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= 231 231 235 235 235 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 93208 LenC2= 11390 LenP2D= 34671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.07D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 226 226 227 227 227 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -892.995267258176 -893.105816712902 -0.110549454726 -893.413323400624 -0.307506687722 -891.584644793445 1.828678607179 -893.358674237158 -1.774029443713 -893.573125775989 -0.214451538831 -893.577921662825 -0.004795886836 -893.580504586137 -0.002582923312 -893.580778972717 -0.000274386581 -893.580784664766 -0.000005692048 -893.580699275442 0.000085389323 -893.580699298418 -0.000000022975 -893.580699339002 -0.000000040584 -893.580699400940 -0.000000061937 -893.580699406460 -0.000000005521 -893.580699407025 -0.000000000565 -893.580699407060 -0.000000000035 -893.580699407100 -0.000000000040 -893.580699407 18 8.895678375533e+02 -4.880163181848e+03 1.695753474958e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114899. IVT= 253848 IEndB= 253848 NGot= 939524096 MDV= 187267878 LenX= 187267878 LenY= 187190153 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.15527027e+00 -2.78350724e-01 -4.33710188e-02 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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019438037 -0.008784017 -0.001257862 0.060781207 0.036067398 0.005004667 -0.000872778 0.006691724 0.000923066 0.000831790 -0.006672817 -0.000920208 0.000805087 -0.006747090 -0.000929955 -0.000793191 0.006476739 0.000894233 -0.000923055 0.006709068 0.000924831 0.000828134 -0.006296968 -0.000869565 0.000756719 -0.006608472 -0.000911693 -0.000302878 0.005611263 0.000785941 -0.001006657 0.006355720 0.000876957 0.001085346 -0.004607843 -0.000647802 -0.000508150 -0.006100998 -0.000853017 -0.002787795 -0.000359292 -0.000024411 -0.001255452 0.000380699 0.000092914 -0.009761152 0.012273717 0.001443773 -0.005526979 -0.002784246 -0.000389252 -0.025054901 0.020984485 0.002504266 0.034457049 -0.014349414 -0.001587850 -0.044016270 -0.026024234 -0.003608400 -0.001513004 -0.006492677 -0.000781529 0.000046354 -0.000239150 0.002045660 0.000065174 0.000271431 -0.002057687 -0.000002018 0.000253823 -0.002041992 -0.000021594 -0.000258861 0.002059017 -0.000005758 0.000269385 -0.002059426 -0.000024053 -0.000247255 0.002079537 0.000070046 0.000320389 -0.001999899 0.000051669 -0.000177393 0.002000943 0.000045980 -0.000267548 0.002061831 0.000064865 0.000249390 -0.002082695 -0.000002793 -0.000290039 0.001993131 0.000015170 0.000206306 -0.001987660 -0.000013144 -0.000230700 0.002083565 0.000006423 0.000285613 -0.002059826 0.000093716 0.000478006 -0.001749199 0.000080423 0.000038443 0.001798211 0.000030442 0.000219228 -0.002084910 0.000012833 -0.000296817 0.002059038 0.000073871 0.000214048 -0.001886928 0.000061703 -0.000255405 0.001898471 -0.000052473 -0.000187581 0.002268677 -0.000028268 0.000377109 -0.002227132 0.000322495 0.001674253 -0.000034833 0.000301367 0.001594832 0.000442221 0.000875574 0.000245464 -0.001216725 0.000920731 -0.000027101 0.001256379 0.000023602 -0.003011240 -0.003487078 -0.000065097 -0.003840632 0.002615865 0.000117654 0.003064369 0.006171892 -0.006052084 -0.003835841 -0.000529372 0.000193113 0.004533116 -0.005189499 0.004884547 -0.004927180 -0.000604980 0.006017126 -0.001346976 0.003113148 0.006107374 -0.000578233 -0.003316851 0.060781207 0.008458100 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -893.592519954932 -893.592557727159 -0.000037772227 -893.592557810338 -0.000000083179 -893.592557797456 0.000000012882 -893.592557840880 -0.000000043424 -893.592557843277 -0.000000002397 -893.592557843302 -0.000000000025 -893.592557843298 0.000000000004 -893.592557843 8 8.886766914186e+02 -4.835632256046e+03 1.673992578344e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114899. IVT= 253848 IEndB= 253848 NGot= 939524096 MDV= 187267878 LenX= 187267878 LenY= 187190153 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807466 -18.761892 -10.042774 -9.948912 -9.935027 -9.933398 -9.920341 -9.906017 -9.898014 -9.892377 -9.889247 -9.886904 -9.885504 -9.885044 -9.884420 -9.883725 -9.883193 -9.882873 -9.882566 -9.882355 -9.876951 -1.006768 -0.928992 -0.749914 -0.731306 -0.723411 -0.712187 -0.700164 -0.685677 -0.667385 -0.651413 -0.632705 -0.606282 -0.578444 -0.562145 -0.544490 -0.525638 -0.515956 -0.511372 -0.505829 -0.504026 -0.481601 -0.439235 -0.432637 -0.427277 -0.422593 -0.418295 -0.407667 -0.405280 -0.389038 -0.385867 -0.378907 -0.376027 -0.372612 -0.370431 -0.360795 -0.359348 -0.349418 -0.347193 -0.340503 -0.329366 -0.323214 -0.311555 -0.310939 -0.307314 -0.306311 -0.295978 -0.293397 -0.285229 -0.284236 -0.278192 -0.277876 -0.276440 -0.273347 -0.272874 -0.269740 -0.268496 -0.256046 -0.255218 -0.249220 -0.245743 -0.225371 -0.078742 -0.008050 0.054391 0.065735 0.077845 0.078357 0.084776 0.086667 0.088552 0.092680 0.095904 0.101687 0.107908 0.112921 0.121952 0.128820 0.130796 0.131861 0.141829 0.144089 0.147683 0.149853 0.154846 0.155497 0.155989 0.159448 0.168902 0.170872 0.171369 0.172151 0.174092 0.180950 0.183426 0.186159 0.186855 0.190916 0.191198 0.192901 0.194627 0.198787 0.200531 0.202243 0.204427 0.207516 0.223996 0.225073 0.226666 0.228287 0.229765 0.233185 0.239840 0.240746 0.245802 0.247849 0.250033 0.255245 0.264310 0.268848 0.271370 0.280893 0.281332 0.286120 0.291734 0.297355 0.301032 0.304183 0.305780 0.308686 0.310747 0.312690 0.314988 0.321342 0.328327 0.336880 0.342084 0.345688 0.352385 0.368454 0.370394 0.373818 0.381465 0.390304 0.390889 0.403307 0.405055 0.415998 0.419687 0.425409 0.439125 0.442360 0.462396 0.466858 0.469287 0.474213 0.488955 0.496506 0.502737 0.506472 0.512520 0.518186 0.528938 0.533513 0.535552 0.553152 0.555777 0.558817 0.580123 0.586339 0.588933 0.632114 0.661498 0.671422 0.692664 0.722838 0.745558 0.752495 0.823799 0.827001 0.831623 0.841601 0.850261 0.866700 0.869229 0.881087 0.897739 0.904878 0.919342 0.934037 0.943621 0.956888 0.960815 0.963845 0.980993 0.985193 0.986082 0.996318 1.005821 1.008151 1.025545 1.027760 1.028520 1.037271 1.045771 1.068010 1.085468 1.089820 1.093137 1.105358 1.109553 1.115214 1.120843 1.127048 1.147275 1.155509 1.162648 1.164289 1.173570 1.176127 1.182597 1.183731 1.183935 1.193565 1.210872 1.214267 1.252241 1.261302 1.301886 1.353281 1.361567 1.406399 1.462646 1.522869 1.578635 1.652582 1.703309 22.327733 22.484980 22.502607 22.518393 22.538630 22.556991 22.577449 22.596631 22.615786 22.634040 22.648511 22.654598 22.666313 22.678250 22.686863 22.692130 22.695377 22.696412 22.814453 41.495807 41.535889 29.116161 29.117185 15.957328 15.958531 15.952457 15.957266 15.951567 15.958136 15.958047 15.958068 15.958097 15.958103 15.958103 15.958935 15.958123 15.958125 15.958180 15.958139 15.958250 15.958047 15.957732 2.489144 2.824121 1.426129 1.342366 1.375523 1.449590 1.494533 1.443891 1.477537 1.564483 1.479939 1.469028 1.531394 1.685939 1.469902 1.316962 1.255498 1.166066 1.243155 1.261258 1.745627 0.828621 1.319256 0.819127 1.277438 0.852744 2.104175 0.910489 0.907843 1.098792 1.599409 1.042988 1.177967 0.959069 1.185721 1.229611 1.017473 1.287118 1.155522 1.042817 1.182298 1.437051 1.077172 2.114454 1.220795 1.084827 1.195590 1.072446 1.198809 1.278550 1.056948 1.359613 1.171267 1.038316 1.024010 1.005574 2.316424 1.556100 1.427195 1.568264 2.199800 2.030799 1.715201 1.920072 1.760592 0.975566 1.177147 0.992678 0.931683 1.012281 0.919111 1.360935 1.005355 1.040909 1.070240 1.069577 1.175349 1.484815 1.212489 1.225760 1.124294 1.191873 0.777691 1.529947 1.265507 1.211496 1.422644 0.869607 1.284960 1.242064 1.377817 1.202796 0.833939 1.299847 1.198169 1.263751 1.332147 1.115046 1.083066 1.286380 1.100414 1.114467 1.126941 1.438727 1.276015 1.552372 1.512172 1.221976 1.318587 1.530406 1.371458 1.635178 1.526859 1.435961 1.705168 1.372468 1.316293 1.449100 1.313511 1.201404 1.994748 1.264266 1.575012 1.621173 1.090056 1.980885 1.451774 1.245798 1.047571 1.030608 1.200444 1.823371 1.523078 1.370359 1.606858 1.830478 1.499026 1.468173 1.632550 1.703964 1.480235 1.837621 1.587741 1.554057 1.610677 2.091054 1.816001 2.476495 2.270911 1.663232 2.120895 2.145528 2.174970 1.550977 2.296875 2.509856 2.456021 1.388314 2.682096 2.910159 2.846257 2.283045 1.532644 1.806289 1.311485 2.127658 1.114510 1.453799 1.773443 2.003676 2.054528 1.976860 2.054114 2.675306 2.187580 2.065424 2.335194 2.652546 2.901683 3.054674 2.737190 2.803018 2.472285 2.951521 3.169710 2.910789 3.205242 2.852371 3.125344 3.166574 3.158210 2.362018 3.224885 3.146885 3.149635 2.417664 3.047140 3.120664 3.106304 2.421672 3.077881 3.076525 2.569035 2.502408 2.489311 2.577624 2.609812 2.656034 2.726149 2.622537 2.579906 2.554917 3.260363 2.636571 2.546594 2.708409 2.564006 2.563891 2.567660 2.580335 2.556549 2.550324 2.593473 3.260175 2.637767 2.668051 2.855262 2.713689 2.736690 2.877843 2.755146 2.780072 2.810228 2.843274 5.071253 5.333539 57.386952 57.416533 57.391406 57.416351 57.402474 57.410716 57.412918 57.411090 57.407506 57.402037 57.388222 57.383798 57.386836 57.381413 57.375137 57.373231 57.373629 57.372130 57.442796 105.850264 105.842068 8.886766914185D+02 PT6690S Sat Feb 3 08:46:34 2018 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|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|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13238 0.85928 0.95371 0.87636 1.15041 1.02507 1.25500 0.34562 0.18086 0.46862 1.13246 0.85920 0.97599 0.83781 1.10911 1.27215 1.02443 0.22171 0.39781 0.36509 1.17429 0.81419 0.72382 0.61200 0.86783 0.87954 0.91385 0.05233 0.14151 0.21672 1.17429 0.81419 0.72379 0.61212 0.86739 0.87998 0.91390 0.05207 0.14200 0.21633 1.17429 0.81419 0.72385 0.61171 0.86767 0.87979 0.91371 0.05222 0.14185 0.21663 1.17429 0.81420 0.72378 0.61253 0.86761 0.87948 0.91436 0.05238 0.14056 0.21637 1.17429 0.81420 0.72393 0.61149 0.86787 0.87961 0.91371 0.05182 0.14206 0.21615 1.17429 0.81420 0.72381 0.61262 0.86654 0.88047 0.91454 0.05114 0.14217 0.21494 1.17429 0.81420 0.72398 0.61124 0.86766 0.87969 0.91373 0.05177 0.14150 0.21428 1.17429 0.81420 0.72363 0.61491 0.86622 0.87946 0.91637 0.05040 0.13812 0.21626 1.17429 0.81420 0.72431 0.61037 0.86778 0.87973 0.91388 0.04711 0.14224 0.20815 1.17428 0.81421 0.72350 0.61592 0.86573 0.88251 0.91567 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6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 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 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|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|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13245 0.85922 0.95738 0.89207 1.11537 1.06358 1.22199 0.32798 0.24998 0.43131 1.13256 0.85912 0.97988 0.86011 1.11558 1.20402 1.04518 0.27476 0.39721 0.35783 1.17431 0.81421 0.72339 0.61938 0.85952 0.87729 0.91417 0.05087 0.14223 0.21133 1.17431 0.81421 0.72338 0.61941 0.85914 0.87765 0.91419 0.05050 0.14285 0.21028 1.17431 0.81421 0.72343 0.61905 0.85939 0.87747 0.91398 0.05056 0.14275 0.21044 1.17431 0.81421 0.72336 0.61979 0.85932 0.87729 0.91473 0.05085 0.14134 0.21120 1.17431 0.81421 0.72350 0.61887 0.85959 0.87729 0.91397 0.05040 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0.24781 0.90156 0.79855 0.77137 0.09167 0.08312 0.15341 1.17437 0.81434 0.75233 0.67004 0.74698 0.90404 0.97830 0.08192 0.17663 0.20306 0.51391 0.29215 0.51388 0.29226 0.51392 0.29228 0.51388 0.29241 0.51392 0.29257 0.51389 0.29280 0.51383 0.29164 0.51386 0.29144 0.51388 0.29308 0.51386 0.29307 0.51381 0.29187 0.51385 0.29180 0.51378 0.29454 0.51381 0.29427 0.51361 0.28871 0.51365 0.28859 0.51365 0.29697 0.51367 0.29704 0.51351 0.29149 0.51346 0.29139 0.51353 0.29898 0.51356 0.29880 0.51293 0.26815 0.51313 0.27037 0.51417 0.29114 0.51419 0.29107 0.50587 0.25077 0.50467 0.25505 0.51095 0.27940 0.51142 0.27363 0.51096 0.27943 0.51299 0.25289 0.50956 0.24762 0.50959 0.24758 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 52 53 54 55 O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.251330 -0.226246 -0.386708 -0.385910 -0.385573 -0.386399 -0.385153 -0.384671 -0.381836 -0.387193 -0.372934 -0.368250 -0.353349 -0.373279 -0.356673 -0.481966 -0.696704 0.153146 -0.164405 0.165867 -0.502007 0.193938 0.193858 0.193799 0.193707 0.193503 0.193315 0.194527 0.194694 0.193040 0.193066 0.194311 0.194356 0.191679 0.191913 0.197683 0.197752 0.189376 0.189295 0.194998 0.195152 0.187489 0.187645 0.218925 0.216504 0.194693 0.194738 0.243357 0.240277 0.209645 0.214951 0.209609 0.234126 0.242818 0.242834 0.00000 -1.09349607e+00 -2.69506284e-01 -3.23092811e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7794 -0.6850 -0.8212 2.9780 -167.3767 -128.3842 -130.8402 -15.6378 -11.2289 -0.4518 -25.1763 13.8162 11.3602 -15.6378 -11.2289 -0.4518 -101.5684 -8.5696 -23.4609 106.3861 -230.8914 -141.2514 40.2987 0.0864 -9.8143 -3.0571 -46714.0217 -869.0555 -289.5694 -2600.2489 -1750.8964 -109.4186 -54.5686 -204.8912 -62.9099 -6907.8389 -7255.2017 -180.9446 -44.8982 -90.0850 -14.0469 0 -893.5925578 8.473E-9 1.563E-5 -18.7179731,10.2719736,8.4459995,-11.6263092,-8.3484484,-0.3359047 C01 [X(C19H34O2)] -1.0934961 -0.2695063 -0.3230928 @ 0.000022267 -0.000046228 -0.000025329 -0.000039295 -0.000044834 -0.000036587 -0.000008084 -0.000000715 -0.000000661 0.000006533 0.000000388 -0.000001457 0.000010103 0.000001267 0.000000268 -0.000002198 0.000001043 -0.000000367 -0.000010569 -0.000001238 0.000000072 -0.000000831 0.000000200 -0.000004113 0.000010174 0.000002315 0.000001544 0.000008640 -0.000000396 -0.000000299 -0.000010847 -0.000002141 0.000001180 -0.000018260 0.000008574 -0.000005640 0.000006264 0.000002909 0.000002347 0.000009244 -0.000036261 -0.000000030 0.000001361 0.000000467 0.000003312 0.000050892 0.000061320 -0.000021396 -0.000004493 0.000009575 0.000002691 0.000020776 -0.000043288 -0.000002138 0.000019425 0.000004954 0.000005390 -0.000042121 0.000111254 0.000055685 0.000003631 -0.000015137 0.000017935 0.000000626 0.000003465 -0.000002677 0.000000382 0.000000580 0.000007641 -0.000000583 -0.000002840 0.000002353 0.000000004 0.000001097 -0.000006284 -0.000001084 -0.000002682 0.000002839 -0.000000408 0.000001377 -0.000005298 -0.000000222 -0.000000507 0.000006250 -0.000000171 0.000002521 -0.000003123 0.000000896 0.000004292 -0.000002150 0.000000454 0.000001043 0.000008748 0.000001159 0.000001466 -0.000007471 0.000000453 -0.000003180 0.000001749 -0.000000487 0.000001797 -0.000004647 -0.000001109 -0.000002058 0.000003497 -0.000001630 -0.000002201 0.000004924 -0.000002068 0.000001932 -0.000003970 0.000000172 0.000001412 0.000009634 0.000000798 0.000004949 -0.000001568 0.000002478 -0.000005804 0.000000722 0.000004929 -0.000001351 -0.000008808 -0.000001246 0.000001797 -0.000004430 -0.000001513 -0.000001860 0.000004689 -0.000002328 0.000002520 0.000001161 -0.000001869 0.000001232 -0.000003524 -0.000001842 0.000001263 0.000008268 -0.000001998 0.000004742 0.000000749 -0.000006874 -0.000014619 0.000003557 -0.000011315 -0.000012817 -0.000000031 -0.000000410 -0.000002935 -0.000007647 0.000002484 0.000009339 0.000004274 -0.000000299 -0.000007054 0.000008966 -0.000003054 0.000004299 -0.000000874 -0.000000441 0.000004024 -0.000009860 -0.000006498 -0.000009266 -0.000000065 260.20209999999986 AuxInfo=1/0/N:17,21,15,13,11,9,7,5,3,4,6,8,10,12,14,16,18,19,20,2,1/CRV:17.2,18.2,19.3,20.1/rA:55OO1CCCCCCCCCCCCCCCC2C2C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s1s2s19;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000249585 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C19H34O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.20209999999986 0 1 AuxInfo=1/0/N:17,21,15,13,11,9,7,5,3,4,6,8,10,12,14,16,18,19,20,2,1/CRV:17.2,18.2,19.3,20.1/rA:55OO1CCCCCCCCCCCCCCCC2C2C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s1s2s19;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18325.inp" -scrdir="/scratch/" chk=000249585-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 000249585 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000170 0.000069 0.101550 0.023107 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.410531e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1379.3704489213 278 640 278 82 82 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 55 55 55 1.00e+00 60 F C19H34O2 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 0 0 0 0 260.20209999999986 AuxInfo=1/0/N:17,21,15,13,11,9,7,5,3,4,6,8,10,12,14,16,18,19,20,2,1/CRV:17.2,18.2,19.3,20.1/rA:55OO1CCCCCCCCCCCCCCCC2C2C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s18;s1s2s19;s1;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6366720 0.0310987 0.0306409 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 93208 LenC2= 11390 LenP2D= 34671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.07D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 229 229 229 229 229 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -893.029519003613 -893.222769332744 -0.193250329131 -893.330130366079 -0.107361033335 -892.114534300145 1.215596065934 -893.479863060490 -1.365328760345 -893.550587627336 -0.070724566846 -893.589561832158 -0.038974204822 -893.592051502032 -0.002489669874 -893.592568548927 -0.000517046895 -893.592578201095 -0.000009652167 -893.592474936036 0.000103265059 -893.592474967569 -0.000000031534 -893.592475011562 -0.000000043993 -893.592475109373 -0.000000097811 -893.592475122513 -0.000000013140 -893.592475123844 -0.000000001331 -893.592475123994 -0.000000000150 -893.592475123993 0.000000000001 -893.592475124 18 8.886770520382e+02 -4.835632830698e+03 1.673992854615e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115371. IVT= 254320 IEndB= 254320 NGot= 939524096 MDV= 187267406 LenX= 187267406 LenY= 187189681 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 939523264 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762877243. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 3.23D+02 8.45D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 3.41D+02 5.40D+00. 165 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 1.06D+00 1.12D-01. 162 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 3.80D-04 3.10D-03. 66 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 3.16D-08 2.16D-05. 5 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 3.72D-12 3.52D-07. 2 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 1.03D-15 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 730 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.593 19.947 189.859 -3.996 1.074 157.386 411.916 34.303 327.957 -16.516 8.534 278.019 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3586.300S Sat Feb 3 09:01:43 2018 -18.80746 -18.76189 -10.04278 -9.94891 -9.93503 -9.93340 -9.92035 -9.90602 -9.89801 -9.89237 -9.88924 -9.88690 -9.88550 -9.88504 -9.88441 -9.88372 -9.88319 -9.88287 -9.88256 -9.88235 -9.87695 -1.00677 -0.92899 -0.74991 -0.73130 -0.72341 -0.71218 -0.70016 -0.68568 -0.66738 -0.65141 -0.63270 -0.60628 -0.57844 -0.56214 -0.54449 -0.52564 -0.51595 -0.51137 -0.50583 -0.50402 -0.48160 -0.43923 -0.43264 -0.42727 -0.42259 -0.41829 -0.40767 -0.40528 -0.38904 -0.38586 -0.37891 -0.37602 -0.37261 -0.37043 -0.36079 -0.35935 -0.34942 -0.34719 -0.34050 -0.32937 -0.32321 -0.31155 -0.31094 -0.30731 -0.30631 -0.29598 -0.29340 -0.28523 -0.28424 -0.27819 -0.27788 -0.27644 -0.27335 -0.27287 -0.26974 -0.26849 -0.25604 -0.25522 -0.24922 -0.24574 -0.22537 -0.07874 -0.00805 0.05439 0.06574 0.07785 0.07836 0.08478 0.08667 0.08856 0.09269 0.09590 0.10169 0.10791 0.11292 0.12196 0.12882 0.13080 0.13186 0.14183 0.14409 0.14769 0.14986 0.15485 0.15550 0.15599 0.15945 0.16891 0.17087 0.17137 0.17215 0.17410 0.18095 0.18343 0.18616 0.18686 0.19092 0.19120 0.19291 0.19463 0.19879 0.20053 0.20225 0.20443 0.20752 0.22400 0.22507 0.22666 0.22829 0.22977 0.23319 0.23984 0.24075 0.24580 0.24785 0.25004 0.25525 0.26432 0.26885 0.27137 0.28090 0.28134 0.28613 0.29174 0.29736 0.30103 0.30419 0.30579 0.30870 0.31076 0.31270 0.31499 0.32135 0.32834 0.33689 0.34209 0.34570 0.35240 0.36846 0.37040 0.37383 0.38148 0.39031 0.39089 0.40331 0.40506 0.41599 0.41969 0.42541 0.43913 0.44237 0.46240 0.46687 0.46929 0.47422 0.48896 0.49651 0.50274 0.50647 0.51252 0.51819 0.52894 0.53351 0.53555 0.55315 0.55579 0.55882 0.58011 0.58633 0.58895 0.63212 0.66151 0.67142 0.69267 0.72284 0.74557 0.75251 0.82380 0.82700 0.83163 0.84160 0.85026 0.86670 0.86923 0.88108 0.89774 0.90488 0.91933 0.93404 0.94363 0.95690 0.96081 0.96385 0.98100 0.98520 0.98608 0.99632 1.00582 1.00816 1.02554 1.02777 1.02853 1.03727 1.04577 1.06801 1.08547 1.08982 1.09314 1.10536 1.10956 1.11522 1.12085 1.12707 1.14728 1.15551 1.16265 1.16429 1.17357 1.17613 1.18260 1.18373 1.18394 1.19356 1.21089 1.21429 1.25225 1.26130 1.30189 1.35328 1.36157 1.40640 1.46265 1.52287 1.57863 1.65258 1.70332 22.32773 22.48498 22.50261 22.51840 22.53863 22.55699 22.57745 22.59663 22.61579 22.63404 22.64851 22.65460 22.66632 22.67825 22.68687 22.69214 22.69538 22.69642 22.81445 41.49581 41.53589 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 52 53 54 55 O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.251320 -0.226233 -0.386664 -0.385876 -0.385533 -0.386355 -0.385110 -0.384646 -0.381786 -0.387150 -0.372907 -0.368235 -0.353262 -0.373295 -0.356683 -0.481936 -0.696699 0.153191 -0.164449 0.165838 -0.501970 0.193924 0.193830 0.193789 0.193683 0.193489 0.193289 0.194499 0.194681 0.193025 0.193038 0.194291 0.194349 0.191650 0.191898 0.197657 0.197741 0.189353 0.189281 0.194997 0.195139 0.187457 0.187625 0.218915 0.216505 0.194680 0.194729 0.243348 0.240270 0.209639 0.214953 0.209610 0.234114 0.242809 0.242827 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 O O C C C C C C C C C C C C C C C C C C C -0.251320 -0.226233 0.001091 0.001595 0.001244 0.002825 0.000953 0.003993 0.001762 0.008248 0.005727 0.021901 0.021820 0.062125 0.032726 0.001682 -0.062498 0.153191 -0.164449 0.165838 0.217779 0.00000 -1.09562952e+00 3.31006948e-01 2.50855172e-01 3.21592815e+02 1.99468858e+01 1.89858939e+02 -3.99623921e+00 1.07397705e+00 1.57385620e+02 -27.6654 -7.1126 -2.9378 -0.0019 -0.0002 0.0018 1.8093 9.2693 12.3336 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.9507 4.0891 12.1700 13.2501 29.1467 32.0520 38.4621 57.7150 60.2637 68.6470 89.1684 94.4368 99.7148 108.7351 113.9973 116.4769 119.6241 133.5597 140.5349 147.8014 150.6834 155.6294 185.0750 220.2146 227.7155 239.4501 260.3389 285.3550 329.7746 348.8716 373.2154 408.1557 428.0023 458.8712 491.8024 501.9462 551.6325 565.7725 702.3148 718.5542 719.1753 720.7138 724.3994 731.8497 746.0305 760.1743 768.9014 799.8374 837.6997 879.3978 887.4969 900.2468 922.7687 965.2453 972.9802 975.3792 998.4467 1002.9358 1004.0303 1025.6344 1034.1219 1043.6351 1044.3090 1056.8987 1070.0660 1078.1027 1079.1961 1081.8456 1082.2249 1091.0562 1107.8243 1108.9623 1123.9784 1145.4548 1179.2161 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