Gaussian 09 GINC-KIMIK2035 CBGUSER 000290606 EM64L-G09RevD.01 12-Apr-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 405.7473999999997 0 1 AuxInfo=1/0/N:24,25,17,19,18,20,21,23,15,11,13,12,14,16,29,30,27,28,6,9,7,8,31,26,10,22,5,1,4,3,2/E:(1,2)(3,4,5,6)(10,11,12,13)(15,16)(17,18)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,30.1/rA:53ClOO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s5;s6;s9;s7;s8;s7;s8;s9;s10;s11;s12;s13;s14;s15;s3s4s10;s16s21;s17s19;s18s20;s4;s26;s26;s27;s28;s1s29s30;s6;s6;s2;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;s25;s4;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31918.inp" -scrdir="/scratch/" chk=000290606.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 000290606 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R55 R56 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 23 24 25 26 26 27 27 28 28 29 29 30 30 31 5 34 22 22 26 49 6 7 8 9 32 33 11 13 12 14 10 15 16 22 17 35 18 36 19 37 20 38 21 39 23 40 24 41 25 42 24 43 25 44 23 45 46 47 48 27 28 29 50 30 51 31 52 31 53 1.7243 1.4349 1.0009 1.2206 1.4096 1.4314 1.0245 1.5562 1.5288 1.5247 1.5012 1.1112 1.1101 1.403 1.4006 1.4023 1.4017 1.4068 1.4075 1.4053 1.4944 1.3965 1.0938 1.3974 1.0886 1.3988 1.0877 1.3975 1.0945 1.3928 1.0922 1.3925 1.0908 1.3988 1.0887 1.3988 1.0883 1.3978 1.0883 1.3981 1.0885 1.4022 1.0907 1.0885 1.0881 1.088 1.4073 1.4127 1.3945 1.0972 1.394 1.088 1.3972 1.0915 1.3975 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 22 22 26 2 2 2 6 6 7 5 5 5 9 9 32 5 5 11 5 5 12 6 6 10 9 9 16 7 7 17 8 8 18 7 7 19 8 8 20 9 9 21 10 10 23 11 11 24 12 12 25 13 13 24 14 14 25 15 15 23 3 3 4 16 16 21 17 17 19 18 18 20 4 4 27 26 26 29 26 26 30 27 27 31 28 28 31 1 1 29 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 34 26 49 49 6 7 8 7 8 8 9 32 33 32 33 33 11 13 13 12 14 14 10 15 15 16 22 22 17 35 35 18 36 36 19 37 37 20 38 38 21 39 39 23 40 40 24 41 41 25 42 42 24 43 43 25 44 44 23 45 45 4 10 10 21 46 46 19 47 47 20 48 48 27 28 28 29 50 50 30 51 51 31 52 52 31 53 53 29 30 30 110.9535 126.3346 117.9663 115.6979 109.3115 108.1122 105.3277 111.6585 111.498 110.6731 112.3536 108.5416 109.3658 111.3482 109.9145 105.0425 118.1641 122.3106 119.5163 120.3258 119.9754 119.697 121.7453 119.4947 118.7568 120.3787 120.5798 118.9901 120.2985 119.1697 120.5317 120.0174 120.373 119.6027 120.0798 120.8119 119.1083 120.1031 119.3183 120.5782 120.639 119.3875 119.9539 120.2156 119.8941 119.8834 120.0587 119.8775 120.0637 120.205 119.8252 119.9686 120.2513 119.7899 119.9588 120.1416 119.7844 120.0738 120.3023 119.9031 119.7933 122.1234 124.3573 113.5139 119.6958 120.2498 120.0523 119.794 120.087 120.1189 119.8347 120.0544 120.11 122.4518 117.1554 120.3928 119.6462 120.4871 119.8667 119.7468 120.854 119.3992 119.3222 120.1843 120.4935 119.1122 120.4208 120.467 119.1865 119.0338 121.7797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 34 26 26 49 49 22 22 49 49 2 2 2 7 7 7 8 8 8 2 2 6 6 8 8 2 2 6 6 7 7 5 5 32 32 33 33 5 5 13 13 5 5 11 11 5 5 14 14 5 5 12 12 6 6 15 15 6 6 10 10 9 9 22 22 9 9 16 16 7 7 35 35 8 8 36 36 7 7 37 37 8 8 38 38 9 9 39 39 10 10 40 40 11 11 41 41 12 12 42 42 13 13 43 43 14 14 44 44 15 15 45 45 4 4 28 28 4 4 27 27 26 26 50 50 26 26 51 51 27 27 52 52 28 28 53 53 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 5 5 5 22 22 22 22 26 26 26 26 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 22 22 22 22 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 23 23 23 23 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 6 7 8 3 10 3 10 27 28 27 28 9 32 33 9 32 33 9 32 33 11 13 11 13 11 13 12 14 12 14 12 14 10 15 10 15 10 15 17 35 17 35 19 37 19 37 18 36 18 36 20 38 20 38 16 22 16 22 21 39 21 39 23 40 23 40 3 4 3 4 24 41 24 41 25 42 25 42 24 43 24 43 25 44 25 44 23 45 23 45 21 46 21 46 19 47 19 47 20 48 20 48 17 47 17 47 18 48 18 48 16 46 16 46 29 50 29 50 30 51 30 51 31 52 31 52 31 53 31 53 1 30 1 30 1 29 1 29 47.1549 -74.5863 167.068 2.0459 -178.7662 -177.5462 1.6417 1.0268 -179.0288 -179.3731 0.5714 45.0208 -78.5583 167.3592 164.5977 41.0186 -73.0639 -71.0232 165.3976 51.3152 -26.942 154.1562 -147.2245 33.8737 87.9355 -90.9663 171.0671 -9.4154 -70.4761 109.0413 54.4548 -126.0277 -101.9343 78.7208 20.0635 -159.2814 136.0384 -43.3065 -179.376 0.7418 -0.4426 179.6752 179.2826 -0.706 0.3952 -179.5934 179.1537 -1.8079 -0.3651 178.6732 -179.272 0.9485 0.2485 -179.531 179.3167 1.9512 -1.3337 -178.6992 -179.7119 -1.3205 0.9235 179.3149 1.0158 -178.032 178.4229 -0.625 57.2666 -121.9003 -120.1351 60.698 0.2117 -179.8563 -179.9078 0.0243 0.1744 179.7747 -178.8714 0.7289 -0.1182 179.8566 179.8706 -0.1547 0.0597 -179.749 179.8364 0.0277 -0.1868 179.3976 -178.5691 1.0153 -0.2603 -179.7304 178.7877 -0.6824 0.0685 -179.9759 -179.8634 0.0921 0.1344 179.8068 -179.4653 0.2071 -0.1152 179.9292 179.9101 -0.0455 -0.2515 -179.9237 179.5566 -0.1156 -0.1527 179.3185 -179.7377 -0.2664 179.9276 -0.1078 -0.0151 179.9495 -179.9299 0.1065 0.0158 -179.9478 0.0066 179.9962 -179.9582 0.0315 -0.0079 179.998 179.9562 -0.0379 179.9942 0.0012 0.0046 -179.9884 -179.9935 -0.0006 0.0005 179.9935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 295 318 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 53 53 53 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= 27495 NPrTT= 140372 LenC2= 22213 LenP2D= 67391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 362 RedAO= T EigKep= 5.05D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 295 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00333 0.00397 0.00574 0.01014 0.01188 0.01275 0.01383 0.01415 0.01421 0.01528 0.01711 0.01768 0.01865 0.01894 0.01983 0.02045 0.02055 0.02065 0.02068 0.02077 0.02086 0.02089 0.02093 0.02097 0.02101 0.02105 0.02107 0.02109 0.02109 0.02110 0.02112 0.02114 0.02115 0.02116 0.02117 0.02119 0.02122 0.02122 0.02125 0.02135 0.02143 0.02148 0.02149 0.02255 0.04577 0.04974 0.05050 0.05366 0.06814 0.07538 0.09064 0.09548 0.13727 0.15621 0.15796 0.15936 0.15996 0.15998 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16008 0.16021 0.16093 0.17242 0.18688 0.21029 0.21835 0.21964 0.21987 0.22000 0.22004 0.22013 0.22068 0.22694 0.23014 0.23457 0.23565 0.23736 0.24041 0.24470 0.24737 0.24998 0.25120 0.25352 0.26245 0.28646 0.29594 0.29696 0.30113 0.30844 0.32574 0.32672 0.32920 0.33671 0.33936 0.34321 0.34433 0.34586 0.34626 0.34717 0.34729 0.34733 0.34958 0.34981 0.34985 0.35008 0.35011 0.35024 0.35030 0.35041 0.35047 0.35089 0.36233 0.39847 0.40856 0.41393 0.41518 0.41650 0.41681 0.41711 0.41793 0.41917 0.43406 0.43629 0.44104 0.44453 0.44823 0.45099 0.45228 0.45417 0.45552 0.45632 0.45758 0.45915 0.46037 0.46079 0.46118 0.46174 0.46497 0.46976 0.48686 0.50890 0.82527 0.90815 RFO step: Lambda=-2.52958997D-07. 1 2 0.00107576 0.00000053 0.00000021 0.00000013 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 R55 R56 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 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0.00037 -0.00010 0.00004 -0.00015 -0.00093 -0.00002 -0.00080 0.00024 0.00035 0.00012 0.00023 -0.00016 0.00010 0.00060 0.00086 0.00095 0.00091 0.00018 0.00014 -0.00003 -0.00004 0.00012 0.00012 0.00001 -0.00010 0.00012 0.00000 -0.00012 -0.00008 0.00020 0.00024 0.00003 0.00002 -0.00012 -0.00013 -0.00004 0.00002 -0.00016 -0.00009 0.00023 0.00044 -0.00002 0.00018 0.00000 0.00013 0.00001 0.00014 -0.00009 -0.00005 0.00003 0.00007 0.00007 -0.00006 0.00003 -0.00009 0.00007 0.00003 0.00008 0.00004 -0.00013 -0.00034 -0.00020 -0.00040 -0.00030 -0.00033 -0.00003 -0.00006 0.00031 0.00017 0.00005 -0.00008 0.00005 -0.00010 0.00008 -0.00008 -0.00010 -0.00008 0.00004 0.00005 -0.00013 -0.00010 0.00002 0.00006 0.00015 0.00012 0.00014 0.00010 3.44475 2.75818 1.91009 2.41855 2.62491 2.69330 1.93390 2.99059 2.93009 2.92061 2.87297 2.08696 2.08761 2.68127 2.67908 2.68028 2.67328 2.70161 2.68065 2.68970 2.84419 2.66534 2.06792 2.66862 2.07194 2.67294 2.07070 2.67228 2.06544 2.66551 2.06967 2.66241 2.07297 2.67468 2.07148 2.67480 2.07155 2.66853 2.07161 2.67101 2.07173 2.67067 2.06980 2.06945 2.07106 2.07139 2.68501 2.68614 2.66657 2.06084 2.66178 2.07355 2.65936 2.06671 2.66219 2.06632 1.89819 2.25348 2.01141 2.01780 1.91077 1.91228 1.86501 1.92900 1.92365 1.92203 1.99024 1.87158 1.89048 1.93340 1.89631 1.87835 2.05757 2.15656 2.06881 2.10528 2.10060 2.07711 2.14661 2.08038 2.05568 2.09762 2.12192 2.06340 2.10842 2.06387 2.11078 2.10527 2.09373 2.08388 2.10772 2.10557 2.06983 2.10161 2.06155 2.12001 2.12720 2.06788 2.08808 2.11018 2.08954 2.08212 2.09952 2.09022 2.09344 2.09698 2.09071 2.09541 2.09875 2.08918 2.09526 2.10144 2.08778 2.09397 2.09395 2.09127 2.09794 2.12963 2.15574 1.99780 2.08151 2.09731 2.10431 2.08315 2.10055 2.09948 2.08383 2.09826 2.10105 2.15200 2.04337 2.08781 2.08835 2.08792 2.10690 2.10661 2.09832 2.07826 2.09059 2.09235 2.10025 2.07354 2.10437 2.10527 2.08465 2.07907 2.11946 0.67513 -1.44296 2.75823 0.06261 -3.07488 -3.04362 0.10208 0.01266 -3.12968 3.11877 -0.02356 0.85422 -1.29291 2.96771 2.96218 0.81505 -1.20752 -1.19237 2.94368 0.92112 -0.60666 2.55933 -2.71372 0.45227 1.43988 -1.67732 2.97148 -0.19151 -1.23696 1.88324 0.89580 -2.26718 -1.69704 1.47983 0.41607 -2.69025 2.47590 -0.63042 -3.11549 0.04276 0.00296 -3.12197 3.11766 -0.03651 0.00061 3.12962 3.10416 -0.06398 -0.01632 3.09872 -3.11168 0.03551 0.00886 -3.12713 -3.12645 0.03964 -0.01966 -3.13676 3.13003 -0.02076 0.02188 -3.12891 0.00356 -3.08194 3.12147 0.03598 0.76190 -2.38386 -2.35566 0.78176 -0.00239 -3.14127 3.12209 -0.01679 0.01085 3.13789 -3.10435 0.02270 -0.00478 3.13491 -3.13405 0.00564 0.00409 -3.13759 3.13989 -0.00179 -0.00763 3.12726 -3.13992 -0.00503 0.01114 -3.11978 3.09687 -0.03404 -0.00178 -3.13865 3.13709 0.00022 0.00225 3.13371 -3.12476 0.00670 0.00533 -3.14098 -3.13435 0.00252 -0.00968 -3.14112 3.13200 0.00056 -0.00920 3.12167 3.13912 -0.01320 3.13668 -0.01148 -0.00416 3.13087 -3.13855 0.00225 0.00233 -3.14005 0.00292 -3.14128 -3.13204 0.00695 0.00075 3.14138 -3.14006 0.00056 3.14005 0.00019 0.00108 -3.13878 3.14129 -0.00203 0.00066 3.14053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000021 0.006029 0.001076 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.311304e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 23 24 25 26 26 27 27 28 28 29 29 30 30 31 5 34 22 22 26 49 6 7 8 9 32 33 11 13 12 14 10 15 16 22 17 35 18 36 19 37 20 38 21 39 23 40 24 41 25 42 24 43 25 44 23 45 46 47 48 27 28 29 50 30 51 31 52 31 53 1.823 1.4596 1.0108 1.2798 1.389 1.4253 1.0234 1.5826 1.5504 1.5456 1.5203 1.1044 1.1047 1.4189 1.4177 1.4184 1.4147 1.4297 1.4186 1.4233 1.5049 1.4104 1.0943 1.4122 1.0964 1.4145 1.0958 1.4142 1.093 1.4105 1.0952 1.4089 1.097 1.4154 1.0962 1.4155 1.0962 1.4121 1.0963 1.4135 1.0963 1.4133 1.0953 1.0951 1.096 1.0961 1.4209 1.4214 1.4111 1.0906 1.4086 1.0973 1.4073 1.0936 1.4088 1.0934 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 5 22 22 26 2 2 2 6 6 7 5 5 5 9 9 32 5 5 11 5 5 12 6 6 10 9 9 16 7 7 17 8 8 18 7 7 19 8 8 20 9 9 21 10 10 23 11 11 24 12 12 25 13 13 24 14 14 25 15 15 23 3 3 4 16 16 21 17 17 19 18 18 20 4 4 27 26 26 29 26 26 30 27 27 31 28 28 31 1 1 29 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 34 26 49 49 6 7 8 7 8 8 9 32 33 32 33 33 11 13 13 12 14 14 10 15 15 16 22 22 17 35 35 18 36 36 19 37 37 20 38 38 21 39 39 23 40 40 24 41 41 25 42 42 24 43 43 25 44 44 23 45 45 4 10 10 21 46 46 19 47 47 20 48 48 27 28 28 29 50 50 30 51 51 31 52 52 31 53 53 29 30 30 108.7778 129.1133 115.2511 115.6074 109.4776 109.5527 106.8827 110.5291 110.2342 110.0904 114.0353 107.2229 108.3387 110.7658 108.6519 107.6157 117.8805 123.5661 118.5392 120.6063 120.3726 119.0103 122.9959 119.1909 117.7835 120.1789 121.5729 118.2329 120.8013 118.2583 120.9333 120.6242 119.9541 119.4045 120.7611 120.6382 118.597 120.4128 118.1179 121.4685 121.8796 118.4826 119.6357 120.9099 119.7184 119.2954 120.2918 119.7601 119.9479 120.1465 119.792 120.0564 120.2474 119.7056 120.0469 120.4026 119.6232 119.9742 119.9739 119.8194 120.2055 122.0122 123.5143 114.4731 119.2608 120.1668 120.5696 119.3583 120.354 120.2872 119.3966 120.2203 120.3806 123.3007 117.0714 119.6278 119.6528 119.6223 120.7238 120.6977 120.2236 119.0786 119.7754 119.8863 120.3382 118.8002 120.575 120.6248 119.4379 119.1164 121.4457 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 34 34 34 26 26 49 49 22 22 49 49 2 2 2 7 7 7 8 8 8 2 2 6 6 8 8 2 2 6 6 7 7 5 5 32 32 33 33 5 5 13 13 5 5 11 11 5 5 14 14 5 5 12 12 6 6 15 15 6 6 10 10 9 9 22 22 9 9 16 16 7 7 35 35 8 8 36 36 7 7 37 37 8 8 38 38 9 9 39 39 10 10 40 40 11 11 41 41 12 12 42 42 13 13 43 43 14 14 44 44 15 15 45 45 4 4 28 28 4 4 27 27 26 26 50 50 26 26 51 51 27 27 52 52 28 28 53 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 5 5 5 22 22 22 22 26 26 26 26 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 22 22 22 22 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 23 23 23 23 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 6 7 8 3 10 3 10 27 28 27 28 9 32 33 9 32 33 9 32 33 11 13 11 13 11 13 12 14 12 14 12 14 10 15 10 15 10 15 17 35 17 35 19 37 19 37 18 36 18 36 20 38 20 38 16 22 16 22 21 39 21 39 23 40 23 40 3 4 3 4 24 41 24 41 25 42 25 42 24 43 24 43 25 44 25 44 23 45 23 45 21 46 21 46 19 47 19 47 20 48 20 48 17 47 17 47 18 48 18 48 16 46 16 46 29 50 29 50 30 51 30 51 31 52 31 52 31 53 31 53 1 30 1 30 1 29 1 38.6746 -82.6807 158.0622 3.5754 -176.1917 -174.3847 5.8482 0.727 -179.3005 178.6811 -1.3463 48.9525 -74.0502 170.0663 169.7165 46.7138 -69.1697 -68.3489 168.6484 52.7649 -34.7712 146.6183 -155.4905 25.899 82.4903 -96.1202 170.2293 -10.9772 -70.8731 107.9204 51.3207 -129.8857 -97.253 84.7756 23.7997 -154.1717 141.8074 -36.164 -178.5116 2.4517 0.1705 -178.8662 178.6318 -2.0703 0.0299 179.3278 177.8697 -3.6451 -0.9401 177.5451 -178.2989 2.0136 0.5137 -179.1737 -179.1238 2.3242 -1.1256 -179.6776 179.324 -1.2093 1.2471 -179.2862 0.2131 -176.5875 178.8129 2.0123 43.5995 -136.6373 -134.9798 44.7834 -0.1351 -179.9793 178.8757 -0.9684 0.6207 179.794 -177.8727 1.3005 -0.2671 179.6216 -179.5791 0.3095 0.2326 -179.7721 179.9094 -0.0953 -0.4347 179.1776 -179.8954 -0.2831 0.6249 -178.7749 177.4389 -1.961 -0.1025 -179.8391 179.7414 0.0047 0.1341 179.551 -179.0369 0.3799 0.3014 -179.9618 -179.5868 0.15 -0.5585 -179.9745 179.4461 0.0302 -0.5197 178.8777 179.8695 -0.7331 179.7354 -0.639 -0.2364 179.3891 -179.8434 0.1194 0.1302 -179.907 0.1645 -179.976 -179.4569 0.4026 0.0484 179.9924 -179.9148 0.0292 179.9194 0.0164 0.0605 -179.8424 179.9737 -0.123 0.0298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 405.7473999999997 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0.00139 -0.00130 0.00085 -0.00228 -0.00063 0.00201 -0.01096 0.00689 0.00489 -0.00272 -0.00461 0.00190 -0.01045 -0.34941 0.07170 -0.07071 -0.12959 0.07680 0.01711 -0.31698 -0.08708 -0.14887 0.00413 -0.16506 0.00067 0.00655 -0.12316 -0.19250 -0.25773 -0.17471 0.32772 0.36651 0.33348 0.01255 -0.01790 0.10341 -0.13140 0.24795 -0.04975 -0.03514 0.00468 -0.02822 -0.03560 0.22930 -0.30769 0.32476 -0.52126 -0.01673 0.18694 -0.33980 0.01764 0.00324 0.13735 0.24243 -0.05780 -0.17138 -0.23186 -0.28789 0.37474 -0.23756 -0.24310 0.88776 -0.16830 -0.09590 0.76635 -0.07637 -0.14127 -1.12502 0.36442 0.19662 0.05037 0.07973 -0.18179 -0.37280 0.17574 -0.20694 0.90860 -1.09945 0.73015 -0.71291 -1.57905 -0.39477 -0.56114 1.27723 0.14538 -0.18447 -0.22455 0.06605 0.51317 0.83768 -0.14703 -0.29443 -0.26966 -0.28478 -0.02974 -0.18842 -0.25875 0.40673 0.30607 -0.20399 0.32401 0.32741 -0.13076 0.02723 0.14301 -0.09348 0.07326 -0.36652 0.16812 -0.22743 -0.01947 -0.31460 -0.23473 -0.03696 0.05283 0.17415 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-0.00281 0.00057 0.00688 -0.01879 -0.00568 -0.00902 0.00322 0.00018 0.00402 -0.00051 -0.00083 0.00000 0.00804 0.07279 -0.00120 -0.00898 0.00255 -0.04845 -0.00555 -0.00201 -0.05086 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 -0.3845 3.3513 -2.9913 4.5085 -193.5906 -168.3924 -181.1854 -6.0809 0.5631 -2.3490 -12.5345 12.6637 -0.1293 -6.0809 0.5631 -2.3490 303.4360 59.3395 17.9231 44.8881 112.6464 -39.6342 58.5591 -4.5528 14.6026 32.1041 -17725.5776 -5026.1846 -960.9089 -129.4608 141.2773 -28.2042 59.5467 -11.0647 68.3418 -3777.5502 -2906.2833 -1052.6777 -77.7497 14.3909 -38.8093 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 405.7473999999997 AuxInfo=1/0/N:24,25,17,19,18,20,21,23,15,11,13,12,14,16,29,30,27,28,6,9,7,8,31,26,10,22,5,1,4,3,2/E:(1,2)(3,4,5,6)(10,11,12,13)(15,16)(17,18)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,30.1/rA:53ClOO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s5;s6;s9;s7;s8;s7;s8;s9;s10;s11;s12;s13;s14;s15;s3s4s10;s16s21;s17s19;s18s20;s4;s26;s26;s27;s28;s1s29s30;s6;s6;s2;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;s25;s4;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2132686 0.0687850 0.0554016 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= 332 333 333 333 333 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 27495 NPrTT= 140372 LenC2= 21953 LenP2D= 66454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 362 RedAO= T EigKep= 5.70D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 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= 333 333 334 334 334 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1705.09992759847 -1705.16389074880 -0.063963150336 -1705.45297103487 -0.289080286067 -1704.09445814337 1.358512891501 -1705.45477035660 -1.360312213235 -1705.60070227901 -0.145931922407 -1705.60309833136 -0.002396052348 -1705.60388840773 -0.000790076377 -1705.60406099408 -0.000172586348 -1705.60407080698 -0.000009812896 -1705.60428495754 -0.000214150560 -1705.60430909633 -0.000024138791 -1705.60430488445 0.000004211882 -1705.60430950676 -0.000004622314 -1705.60430970924 -0.000000202484 -1705.60430971135 -0.000000002101 -1705.60430971155 -0.000000000204 -1705.60430971144 0.000000000110 -1705.60430971140 0.000000000041 -1705.60430971 19 1.699369212722e+03 -9.948104719879e+03 3.565264173269e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 416132 IEndB= 416132 NGot= 939524096 MDV= 939256011 LenX= 939256011 LenY= 939124526 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. -1.51277621e-01 1.31848733e+00 -1.17686712e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.041646643 -0.021449063 0.002644319 -0.010781862 0.007985478 0.019870353 0.014434759 -0.058408542 0.045817458 0.000147124 -0.003480624 0.005765262 -0.000977359 -0.004634200 0.001707111 -0.005239578 -0.008435564 -0.015477480 0.001330661 0.008079275 -0.002354568 -0.005460845 -0.001800580 -0.000101351 0.005056571 -0.004111032 -0.005339488 -0.003384205 -0.000657560 0.001646407 0.002161315 0.001839032 0.010635540 -0.001424031 -0.002525531 -0.004126879 -0.000131532 0.000287348 -0.005432299 -0.005810893 0.003628668 0.010610000 0.005238678 -0.004978853 -0.002552544 -0.010540987 0.001968923 0.001455402 0.000731241 -0.004184721 0.007146185 0.004504359 -0.002786976 -0.008617836 -0.001230214 -0.003780001 -0.008787250 0.003898858 0.004327760 0.005642776 0.006681018 0.010494995 -0.000951422 -0.020207925 0.055389334 -0.047854928 0.002721951 0.010970045 0.001470551 -0.000709577 -0.010855732 -0.001124810 0.010815393 0.003696554 -0.000016926 0.013214211 0.011398568 -0.003980841 0.011426714 -0.007146266 0.010074749 0.003564805 0.001066356 0.000276549 -0.001298134 -0.003553706 0.002445689 -0.004477034 0.004251522 -0.005081422 0.020367967 0.009491628 -0.000478229 0.003173792 0.001510815 0.002722348 0.000929990 0.001382532 0.002968330 -0.000888149 0.001062701 -0.002474480 -0.000347848 0.000909876 -0.000846983 -0.001414197 -0.003036923 -0.003420408 -0.001254198 0.002954302 -0.004526283 -0.000319350 -0.001547863 -0.002214655 0.000403444 -0.000662848 -0.001913609 -0.003332244 0.001081591 0.001729775 0.000358697 -0.002857980 0.004100135 0.003125673 -0.001474409 -0.004163513 -0.000742046 -0.002517898 -0.004726833 0.002005456 0.002989937 0.003692299 0.002452888 0.002166659 -0.000694387 -0.000641784 0.004437730 0.001291860 -0.000436501 -0.005396191 -0.000504587 0.005458051 0.001518236 -0.000394900 0.003572402 -0.001172668 0.001679544 -0.003968689 0.002732217 -0.003803993 0.001466569 0.004735962 -0.003263157 -0.000556502 -0.001226893 0.000795841 -0.002020259 0.000324578 -0.000962421 0.058408542 0.010601623 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1705.62392642861 -1705.62389381468 0.000032613936 -1705.62389777376 -0.000003959080 -1705.62412046330 -0.000222689542 -1705.62413864159 -0.000018178291 -1705.62412936569 0.000009275900 -1705.62413936184 -0.000009996146 -1705.62413987330 -0.000000511466 -1705.62413987473 -0.000000001425 -1705.62413987496 -0.000000000229 -1705.62413987505 -0.000000000095 -1705.62413988 11 1.697919015130e+03 -9.854354652961e+03 3.519212030965e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 416132 IEndB= 416132 NGot= 939524096 MDV= 939256011 LenX= 939256011 LenY= 939124526 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.708563 -18.769774 -18.727176 -14.069984 -10.034715 -9.978340 -9.975621 -9.963675 -9.939322 -9.936892 -9.936414 -9.935540 -9.930977 -9.930036 -9.924249 -9.923802 -9.922978 -9.916360 -9.907190 -9.904704 -9.903557 -9.899184 -9.898881 -9.898362 -9.897710 -9.897665 -9.896318 -9.896173 -9.895973 -9.890048 -9.887901 -9.187562 -7.013344 -6.999585 -6.999240 -0.979887 -0.908030 -0.889780 -0.817933 -0.799780 -0.771555 -0.769366 -0.763284 -0.724617 -0.714313 -0.704988 -0.694233 -0.679907 -0.665867 -0.663518 -0.662209 -0.641748 -0.608995 -0.589621 -0.581489 -0.567571 -0.549461 -0.541215 -0.536222 -0.531989 -0.528402 -0.512783 -0.499747 -0.485216 -0.461275 -0.450723 -0.447648 -0.444736 -0.438410 -0.435146 -0.423812 -0.414111 -0.409763 -0.403141 -0.402079 -0.399056 -0.394847 -0.391797 -0.386893 -0.384620 -0.378329 -0.372141 -0.363837 -0.362589 -0.359927 -0.358697 -0.352859 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0.367976 0.369516 0.372869 0.373398 0.380633 0.382126 0.383497 0.384515 0.391112 0.392857 0.394189 0.398326 0.399424 0.406627 0.408538 0.413194 0.416156 0.418159 0.425496 0.427430 0.432403 0.434884 0.441487 0.445259 0.452269 0.457838 0.461058 0.463400 0.467766 0.471418 0.483423 0.487119 0.489077 0.492019 0.495445 0.506927 0.514916 0.519739 0.545290 0.546245 0.555443 0.557455 0.564759 0.571506 0.591488 0.594668 0.600952 0.608165 0.608668 0.614137 0.615114 0.622632 0.627630 0.633497 0.640649 0.644201 0.650235 0.656072 0.670935 0.674160 0.678025 0.683211 0.694792 0.701874 0.711993 0.720593 0.725835 0.728000 0.738380 0.749041 0.768310 0.774851 0.794929 0.797110 0.805612 0.837081 0.841913 0.859343 0.873290 0.890674 0.901061 0.903334 0.910806 0.917004 0.924765 0.928698 0.931066 0.943946 0.956345 0.968424 0.973497 0.982116 0.989337 0.997016 1.012197 1.015759 1.031503 1.036332 1.054176 1.074087 1.078148 1.081024 1.095280 1.105728 1.120928 1.122393 1.138138 1.151742 1.164650 1.172243 1.177757 1.191679 1.205715 1.213448 1.225548 1.253998 1.262569 1.276555 1.301560 1.316367 1.322386 1.349395 1.364939 1.383558 1.432552 1.435177 1.460508 1.480628 1.501442 1.519504 1.545354 1.732386 1.869373 5.869431 5.901077 5.904070 8.802435 22.252877 22.295514 22.359533 22.404430 22.501712 22.513976 22.549752 22.554870 22.566855 22.568148 22.573212 22.588792 22.596085 22.602800 22.652805 22.666584 22.669005 22.670619 22.675906 22.698992 22.704454 22.720129 22.729410 22.751161 22.784101 22.786412 22.805206 31.481206 41.550438 41.628119 217.704214 137.016895 29.116936 29.116669 22.044190 15.955841 15.957022 15.956604 15.959802 15.952918 15.954698 15.954546 15.955058 15.954706 15.954420 15.954424 15.955504 15.955571 15.953842 15.954745 15.954070 15.953829 15.955419 15.955742 15.954438 15.956163 15.956128 15.955817 15.955822 15.954280 15.954319 15.954221 21.398114 20.479081 20.497570 20.497608 2.431729 2.400735 2.148099 1.885173 1.554088 1.553944 2.238453 1.492328 1.557679 1.753141 1.613884 1.623506 1.949527 1.601179 1.616559 1.633872 1.614679 1.793909 1.459037 1.579127 1.579052 1.454355 1.566787 1.504790 1.469699 1.494516 1.361560 1.449344 1.316956 1.068919 1.325666 1.557245 1.395620 1.301361 1.462814 1.467892 1.400327 1.350376 1.342185 1.336691 1.306314 1.531970 1.356882 1.357299 1.363033 1.406905 1.524020 1.282628 1.213286 1.267279 1.308223 1.864527 1.360154 1.208238 1.347367 1.284197 1.400139 1.339252 1.492296 1.103569 1.342544 1.500520 1.442137 1.408366 2.380538 2.034352 1.976538 1.145405 1.417801 1.468519 1.765992 1.700756 1.140813 1.166899 1.737308 1.296653 2.052969 1.789295 1.387895 1.409801 1.596924 1.421906 1.378573 1.402625 1.467146 2.647591 1.939580 1.368811 1.611713 1.386427 1.739814 1.621611 1.435594 1.547305 1.526465 1.219440 1.269978 1.391052 1.516048 1.462908 1.406888 1.370526 1.433322 1.192941 1.214664 1.340104 1.314246 1.177604 1.386844 1.214180 1.551946 1.342927 1.425100 1.618198 1.447746 1.450095 1.650671 1.268694 1.308897 1.497294 1.318715 1.325767 1.372289 1.085724 1.392299 1.386098 1.297591 1.384267 1.385807 1.301975 1.718435 1.391153 1.383773 1.355226 1.549914 1.388847 1.401542 1.384552 1.538361 1.503205 1.508373 1.804238 1.853969 1.660650 1.374101 1.567583 1.652435 1.768725 1.625344 1.906664 1.619757 1.775762 1.593299 1.514499 1.616020 1.865682 1.619353 1.654513 1.850139 1.767812 1.772061 2.080894 1.622759 1.704762 1.711644 1.765529 1.833308 1.663478 2.111727 1.740584 1.556170 1.801567 2.254878 2.059458 1.830434 1.734437 2.153918 1.828239 2.009007 1.988517 2.047038 2.066632 1.914063 1.934643 1.974435 1.996819 1.960828 2.067815 1.768879 1.854857 1.933907 2.047133 2.499746 2.230312 2.135254 2.295491 1.976085 2.093307 2.088465 1.984938 2.035693 2.294005 1.796002 2.394544 2.508533 2.692646 2.240080 2.374293 2.849115 2.618402 2.621834 2.124735 2.889498 2.123701 2.929705 2.214710 2.051047 2.505312 2.067172 2.270316 3.025818 2.185703 2.378947 2.480107 2.503047 2.568002 2.867461 2.643102 2.482708 2.691532 2.539082 2.434288 2.449839 2.429199 2.667564 2.573208 2.813042 2.649857 2.596275 2.790375 2.752617 2.879280 2.841202 2.929086 2.911156 2.958561 2.917932 2.924728 2.909051 2.849318 2.869315 2.824637 2.934968 2.990210 3.030533 3.050645 3.022861 3.060706 2.923772 3.072821 3.107296 3.014529 2.963409 2.888737 2.833435 2.727211 2.788329 2.672740 2.693215 2.770943 2.749644 2.920251 2.797927 2.805452 2.878315 2.840863 2.846973 2.882022 2.771019 2.807220 3.140205 2.977573 3.012394 3.269478 2.898136 3.399786 3.177363 3.011352 3.000142 3.058279 5.147134 5.273819 16.519125 16.515244 16.579963 34.860725 57.409099 57.409931 57.407114 57.405219 57.407707 57.408993 57.407606 57.407673 57.406349 57.408179 57.405467 57.404169 57.403010 57.393076 57.400816 57.404409 57.399081 57.396506 57.391133 57.399209 57.398524 57.394348 57.394006 57.382887 57.380485 57.385794 57.387124 80.071473 105.842781 105.842568 561.920845 1.697919015130D+03 PT16125.300S 2018-04-12T06:06:24.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74381 1.22405 0.97427 1.01003 1.08647 0.92460 1.78748 1.79878 1.80282 0.22802 0.22745 0.22732 0.73528 0.87520 0.92440 0.61636 0.86608 0.95850 1.13224 0.85950 0.93181 0.93658 1.08097 1.32348 1.06818 0.30814 0.51835 0.34726 1.13238 0.85929 0.96100 0.86927 1.29165 1.07922 1.05779 0.44830 0.25769 0.30933 1.15917 0.83106 0.82371 0.76640 0.98043 1.04611 1.08198 0.13149 0.30722 0.34516 1.17440 0.81367 0.73485 0.60040 0.88800 0.89316 0.75773 0.05032 0.02787 0.00053 1.17422 0.81397 0.71509 0.76384 0.91784 0.87641 0.89973 0.26554 0.10308 0.21239 1.17437 0.81377 0.75396 0.41156 0.77030 0.89992 0.92964 0.19887 -0.14750 -0.20558 1.17436 0.81376 0.75416 0.41332 0.88868 0.81875 0.89649 -0.14618 0.11135 -0.11358 1.17436 0.81372 0.75494 0.40646 0.89481 0.91356 0.78498 -0.14424 -0.13648 0.09261 1.17427 0.81373 0.74862 0.46873 0.89899 0.91290 0.82696 -0.01214 -0.05370 0.16747 1.17436 0.81398 0.75181 0.54847 0.75207 0.92823 0.94697 0.22514 0.03667 0.20944 1.17433 0.81396 0.74918 0.54768 0.91686 0.82719 0.89606 0.06223 0.21493 0.21346 1.17432 0.81399 0.74977 0.53575 0.77789 0.93421 0.93109 0.25506 0.01888 0.18361 1.17436 0.81397 0.75291 0.54643 0.92297 0.79841 0.90638 0.04566 0.17867 0.23964 1.17436 0.81392 0.75537 0.54416 0.91725 0.92377 0.78920 0.20180 0.02477 0.24315 1.17435 0.81398 0.75164 0.53549 0.92198 0.91281 0.79736 0.21650 0.03881 0.23202 1.17438 0.81409 0.75500 0.51745 0.75680 0.93136 0.93391 0.24337 0.02445 0.07921 1.17438 0.81409 0.75386 0.51797 0.91625 0.81233 0.89592 0.06850 0.16953 0.13156 1.17437 0.81407 0.75255 0.52967 0.76119 0.92704 0.93661 0.24650 0.03738 0.10208 1.17438 0.81410 0.75399 0.51768 0.91515 0.81492 0.89293 0.01605 0.22669 0.10793 1.17439 0.81408 0.75638 0.52379 0.90964 0.93351 0.77655 0.09804 0.06780 0.19099 1.17445 0.81375 0.78724 0.29876 0.87802 0.85247 0.78775 0.09388 0.09181 0.11796 1.17437 0.81412 0.75410 0.52870 0.89753 0.93939 0.78832 0.00153 0.14681 0.20101 1.17438 0.81413 0.75531 0.52364 0.76272 0.94223 0.91728 0.24040 0.14654 -0.03291 1.17439 0.81413 0.75463 0.52585 0.92820 0.81210 0.88186 0.15142 0.17413 0.03087 1.17437 0.81410 0.76572 0.29474 0.82932 0.87562 0.87726 -0.09302 -0.04617 0.01497 1.17433 0.81407 0.75294 0.54117 0.94773 0.85136 0.83919 0.09256 0.10326 0.18752 1.17432 0.81409 0.74900 0.53885 0.90698 0.88445 0.85035 0.09648 0.21907 0.20728 1.17436 0.81403 0.75216 0.52826 0.90211 0.88630 0.84081 -0.04428 0.19165 0.16669 1.17435 0.81408 0.75354 0.49943 0.93134 0.85823 0.84178 0.11043 0.04768 0.14949 1.17436 0.81400 0.75385 0.60634 0.82260 0.88335 0.89692 -0.02187 0.08622 0.15340 0.51107 0.23651 0.51230 0.25947 0.46239 0.14988 0.51123 0.20883 0.52123 0.23575 0.52306 0.24805 0.50919 0.19170 0.51557 0.21038 0.51823 0.22431 0.51977 0.25214 0.52027 0.25261 0.52058 0.25273 0.52005 0.25170 0.51801 0.24507 0.51866 0.24461 0.51987 0.24993 0.52010 0.25117 0.49266 0.18135 0.50149 0.18393 0.51828 0.24722 0.51281 0.22967 0.51350 0.23125 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 Cl O O N C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.010927 -0.506524 -0.265936 -0.472745 0.059083 -0.742111 0.400697 0.388904 0.445296 0.054158 -0.387149 -0.415893 -0.374560 -0.379405 -0.387746 -0.394933 -0.230029 -0.254378 -0.281474 -0.233824 -0.245173 0.103911 -0.245882 -0.243720 -0.247577 0.493080 -0.304119 -0.440847 -0.212081 -0.180358 -0.169162 0.252423 0.228229 0.387737 0.279931 0.243018 0.228893 0.299112 0.274051 0.257451 0.228091 0.227122 0.226689 0.228255 0.236918 0.236727 0.230200 0.228732 0.325991 0.314586 0.234495 0.257516 0.255253 0.00000 -9.97834 -9.97562 -9.96367 -9.93932 -9.93689 -9.93641 -9.93554 -9.93098 -9.93004 -9.92425 -9.92380 -9.92298 -9.91636 -9.90719 -9.90470 -9.90356 -9.89918 -9.89888 -9.89836 -9.89771 -9.89767 -9.89632 -9.89617 -9.89597 -9.89005 -9.88790 -9.18756 -7.01334 -6.99959 -6.99924 -0.97989 -0.90803 -0.88978 -0.81793 -0.79978 -0.77155 -0.76937 -0.76328 -0.72462 -0.71431 -0.70499 -0.69423 -0.67991 -0.66587 -0.66352 -0.66221 -0.64175 -0.60899 -0.58962 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0.28085 0.28538 0.28919 0.29018 0.29210 0.29392 0.30123 0.30381 0.30804 0.31188 0.31843 0.32227 0.32769 0.33015 0.33428 0.33964 0.34438 0.34611 0.35060 0.35364 0.35765 0.36275 0.36561 0.36571 0.36798 0.36952 0.37287 0.37340 0.38063 0.38213 0.38350 0.38452 0.39111 0.39286 0.39419 0.39833 0.39942 0.40663 0.40854 0.41319 0.41616 0.41816 0.42550 0.42743 0.43240 0.43488 0.44149 0.44526 0.45227 0.45784 0.46106 0.46340 0.46777 0.47142 0.48342 0.48712 0.48908 0.49202 0.49545 0.50693 0.51492 0.51974 0.54529 0.54625 0.55544 0.55746 0.56476 0.57151 0.59149 0.59467 0.60095 0.60816 0.60867 0.61414 0.61511 0.62263 0.62763 0.63350 0.64065 0.64420 0.65023 0.65607 0.67094 0.67416 0.67803 0.68321 0.69479 0.70187 0.71199 0.72059 0.72583 0.72800 0.73838 0.74904 0.76831 0.77485 0.79493 0.79711 0.80561 0.83708 0.84191 0.85934 0.87329 0.89067 0.90106 0.90333 0.91081 0.91700 0.92476 0.92870 0.93107 0.94395 0.95635 0.96842 0.97350 0.98212 0.98934 0.99702 1.01220 1.01576 1.03150 1.03633 1.05418 1.07409 1.07815 1.08102 1.09528 1.10573 1.12093 1.12239 1.13814 1.15174 1.16465 1.17224 1.17776 1.19168 1.20572 1.21345 1.22555 1.25400 1.26257 1.27656 1.30156 1.31637 1.32239 1.34940 1.36494 1.38356 1.43255 1.43518 1.46051 1.48063 1.50144 1.51950 1.54535 1.73239 1.86937 5.86943 5.90108 5.90407 8.80243 22.25288 22.29551 22.35953 22.40443 22.50171 22.51398 22.54975 22.55487 22.56686 22.56815 22.57321 22.58879 22.59608 22.60280 22.65281 22.66658 22.66900 22.67062 22.67591 22.69899 22.70445 22.72013 22.72941 22.75116 22.78410 22.78641 22.80521 31.48121 41.55044 41.62812 217.70421 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 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37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97460 1.01036 1.08824 0.92816 1.78512 1.80003 1.80236 0.22866 0.22766 0.22771 0.69926 0.88721 0.91440 0.62656 0.91520 0.96964 1.13228 0.85948 0.93432 0.93357 1.06594 1.31941 1.07216 0.27383 0.52572 0.37777 1.13246 0.85926 0.95984 0.89813 1.29597 1.04872 1.04908 0.46807 0.26312 0.35129 1.15914 0.83109 0.82414 0.75725 0.97408 1.04513 1.10155 0.10763 0.29153 0.36545 1.17447 0.81369 0.73116 0.63200 0.85959 0.88112 0.76184 0.04557 0.04489 0.02782 1.17425 0.81399 0.71610 0.75762 0.92444 0.86596 0.89107 0.27428 0.10654 0.19733 1.17442 0.81382 0.75275 0.43354 0.76436 0.89085 0.91971 0.20492 -0.14533 -0.21872 1.17441 0.81381 0.75342 0.43520 0.88192 0.81607 0.88160 -0.14164 0.09025 -0.09784 1.17442 0.81375 0.75453 0.43027 0.88416 0.91356 0.76868 -0.15460 -0.15069 0.10609 1.17432 0.81378 0.74605 0.51218 0.89192 0.90273 0.81814 -0.01900 -0.08067 0.18542 1.17439 0.81400 0.75311 0.55778 0.74488 0.92064 0.94516 0.22436 0.02862 0.20879 1.17436 0.81399 0.74891 0.56156 0.90549 0.83068 0.88366 0.04123 0.21475 0.23352 1.17436 0.81402 0.74872 0.55730 0.77309 0.92584 0.92340 0.26284 0.02580 0.17935 1.17439 0.81400 0.75307 0.56380 0.92206 0.79899 0.89144 0.08428 0.17323 0.22094 1.17439 0.81395 0.75525 0.56464 0.91470 0.91834 0.77927 0.20129 0.02779 0.24763 1.17438 0.81400 0.75038 0.55606 0.91646 0.90780 0.78907 0.21154 0.03195 0.23925 1.17442 0.81413 0.75468 0.52904 0.75385 0.92462 0.92569 0.25041 0.03154 0.06913 1.17441 0.81412 0.75358 0.52965 0.91036 0.81377 0.88087 0.08885 0.15748 0.12093 1.17441 0.81411 0.75225 0.53882 0.75839 0.91750 0.93037 0.24890 0.02651 0.10442 1.17442 0.81413 0.75400 0.52783 0.90325 0.81756 0.88247 -0.00140 0.22262 0.13174 1.17443 0.81410 0.75741 0.53118 0.90675 0.92995 0.76403 0.09108 0.06400 0.20263 1.17451 0.81381 0.78472 0.31966 0.87478 0.84500 0.76754 0.08634 0.06953 0.13043 1.17440 0.81414 0.75387 0.54490 0.89265 0.93798 0.77788 0.00516 0.14045 0.20842 1.17442 0.81416 0.75495 0.53651 0.75778 0.93579 0.90937 0.24515 0.14117 -0.02728 1.17442 0.81417 0.75426 0.53803 0.91997 0.81422 0.86835 0.14136 0.17500 0.04671 1.17438 0.81413 0.76540 0.30188 0.82686 0.89202 0.85570 -0.11178 -0.07860 0.07261 1.17436 0.81408 0.75440 0.54824 0.95204 0.86081 0.80952 0.09683 0.11535 0.19235 1.17434 0.81411 0.74843 0.55340 0.90647 0.88688 0.83259 0.08534 0.20727 0.22862 1.17439 0.81406 0.75374 0.53760 0.90010 0.89477 0.81977 -0.07091 0.17765 0.19578 1.17438 0.81411 0.75456 0.51418 0.93550 0.86437 0.81679 0.09942 0.04876 0.15999 1.17449 0.81401 0.74981 0.64633 0.78229 0.88642 0.86705 -0.03279 0.06520 0.16820 0.51145 0.23478 0.51437 0.26184 0.45473 0.16007 0.51130 0.21454 0.51733 0.23760 0.51992 0.24972 0.50971 0.19684 0.51407 0.21991 0.51591 0.23192 0.51631 0.26088 0.51659 0.26119 0.51688 0.26185 0.51649 0.26131 0.51522 0.24869 0.51526 0.24962 0.51625 0.25826 0.51632 0.25945 0.49312 0.17636 0.50408 0.17723 0.51428 0.25670 0.51071 0.23057 0.51119 0.23147 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 Cl O O N C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.053053 -0.494471 -0.325946 -0.456989 0.027850 -0.721581 0.409682 0.392796 0.459836 0.055135 -0.371728 -0.408159 -0.384721 -0.396196 -0.397251 -0.390885 -0.227497 -0.244023 -0.265667 -0.226631 -0.235547 0.133700 -0.249869 -0.242002 -0.246474 0.487403 -0.317985 -0.437439 -0.196948 -0.182054 -0.121021 0.253769 0.223781 0.385206 0.274164 0.245072 0.230369 0.293449 0.266020 0.252175 0.222813 0.222219 0.221275 0.222196 0.236095 0.235123 0.225497 0.224223 0.330516 0.318686 0.229022 0.258719 0.257343 0.00000 -2.25350288e-01 1.66912835e+00 -1.33123163e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5728 4.2425 -3.3837 5.4567 -195.2130 -165.7541 -183.7466 -7.5139 0.5359 -2.4572 -13.6418 15.8171 -2.1754 -7.5139 0.5359 -2.4572 342.1376 55.7729 6.2029 45.2305 116.3601 -49.9423 72.7331 -8.3869 1.0325 32.2132 -19161.4637 -5129.2405 -1016.2136 219.6309 413.8155 296.4795 66.1372 192.1647 131.9128 -3884.8075 -3158.4711 -1088.1863 -70.8598 88.8098 119.7316 0 -1705.6241399 9.6E-9 2.451E-5 -10.1423158,11.7596509,-1.6173351,-5.5863858,0.3984084,-1.8268342 C01 [X(C27H22Cl1N1O2)] -0.2253503 1.6691284 -1.3312316 @ 0.000050118 0.000016107 -0.000005888 0.000121365 0.000032439 0.000016660 -0.000023861 0.000003091 -0.000000183 -0.000055121 -0.000026706 0.000011447 0.000017161 -0.000009664 0.000035017 -0.000045590 0.000016712 0.000007599 -0.000043623 -0.000024057 0.000019762 -0.000020075 0.000007463 -0.000016160 -0.000008207 0.000007748 -0.000020191 0.000127896 0.000004624 0.000021397 -0.000007787 -0.000029229 -0.000002844 -0.000004486 0.000014415 0.000005436 0.000021307 -0.000035427 0.000007534 -0.000002403 0.000016479 -0.000030258 -0.000028365 0.000002293 0.000015712 -0.000045169 0.000011843 -0.000016487 -0.000002728 0.000001086 -0.000026617 -0.000012594 0.000015655 0.000007428 -0.000005358 0.000013775 0.000023475 -0.000014148 -0.000012610 -0.000021974 -0.000007804 -0.000007605 0.000005864 -0.000059560 -0.000021501 0.000007489 0.000003941 -0.000016713 -0.000025458 0.000009502 0.000005648 0.000012752 -0.000006516 -0.000005529 0.000006445 0.000063175 0.000018278 -0.000022730 -0.000009557 0.000015076 -0.000003295 -0.000040915 -0.000027029 0.000003165 0.000016806 0.000054287 -0.000014783 0.000067105 0.000012137 0.000004510 -0.000071545 -0.000051208 0.000023815 0.000009573 0.000001284 -0.000004523 0.000025844 -0.000008311 0.000022013 -0.000007023 0.000011466 -0.000047536 0.000001413 0.000012936 -0.000016302 0.000021576 0.000008374 0.000012969 -0.000013216 -0.000004380 -0.000006455 -0.000005569 -0.000003303 0.000014611 0.000002664 -0.000006949 -0.000010665 0.000007860 -0.000000236 -0.000000759 0.000002441 -0.000000328 0.000001086 -0.000006389 -0.000003394 0.000001421 0.000002405 0.000008077 0.000007353 -0.000004393 0.000002742 -0.000003947 -0.000008189 -0.000000206 -0.000011245 0.000006118 -0.000007274 0.000005134 -0.000002491 0.000003819 0.000013334 -0.000007783 -0.000000553 -0.000002358 0.000010193 0.000009380 -0.000008492 -0.000008643 -0.000013237 0.000000101 -0.000005643 -0.000006508 0.000000694 0.000000342 -0.000008215 0.000005596 -0.000004054 0.000002940 -0.000000670 405.7473999999997 AuxInfo=1/0/N:24,25,17,19,18,20,21,23,15,11,13,12,14,16,29,30,27,28,6,9,7,8,31,26,10,22,5,1,4,3,2/E:(1,2)(3,4,5,6)(10,11,12,13)(15,16)(17,18)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,30.1/rA:53ClOO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s5;s6;s9;s7;s8;s7;s8;s9;s10;s11;s12;s13;s14;s15;s3s4s10;s16s21;s17s19;s18s20;s4;s26;s26;s27;s28;s1s29s30;s6;s6;s2;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;s25;s4;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000290606 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C27H22ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 405.7473999999997 0 1 AuxInfo=1/0/N:24,25,17,19,18,20,21,23,15,11,13,12,14,16,29,30,27,28,6,9,7,8,31,26,10,22,5,1,4,3,2/E:(1,2)(3,4,5,6)(10,11,12,13)(15,16)(17,18)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,30.1/rA:53ClOO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s5;s6;s9;s7;s8;s7;s8;s9;s10;s11;s12;s13;s14;s15;s3s4s10;s16s21;s17s19;s18s20;s4;s26;s26;s27;s28;s1s29s30;s6;s6;s2;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;s25;s4;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-483.inp" -scrdir="/scratch/" chk=000290606-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 000290606 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000187 0.000045 0.099972 0.019497 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.184728e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2931.5995024012 362 844 362 112 112 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 53 53 53 1.00e+00 60 F C27H22ClNO2 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 0 405.7473999999997 AuxInfo=1/0/N:24,25,17,19,18,20,21,23,15,11,13,12,14,16,29,30,27,28,6,9,7,8,31,26,10,22,5,1,4,3,2/E:(1,2)(3,4,5,6)(10,11,12,13)(15,16)(17,18)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,30.1/rA:53ClOO1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s5;s6;s9;s7;s8;s7;s8;s9;s10;s11;s12;s13;s14;s15;s3s4s10;s16s21;s17s19;s18s20;s4;s26;s26;s27;s28;s1s29s30;s6;s6;s2;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;s25;s4;s27;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2132686 0.0687850 0.0554016 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= 27495 NPrTT= 140372 LenC2= 21953 LenP2D= 66454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 362 RedAO= T EigKep= 5.70D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 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= 333 334 334 334 334 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1705.14486951461 -1705.14846514528 -0.003595630668 -1705.45089292966 -0.302427784378 -1705.35273934584 0.098153583820 -1705.60729384497 -0.254554499139 -1705.62157115973 -0.014277314754 -1705.62343538428 -0.001864224555 -1705.62390397404 -0.000468589759 -1705.62394398866 -0.000040014617 -1705.62407785052 -0.000133861857 -1705.62409773450 -0.000019883983 -1705.62408691670 0.000010817797 -1705.62410153665 -0.000014619946 -1705.62410188358 -0.000000346929 -1705.62410189121 -0.000000007634 -1705.62410189178 -0.000000000572 -1705.62410189196 -0.000000000178 -1705.62410189188 0.000000000080 -1705.62410189 18 1.697919243445e+03 -9.854354975089e+03 3.519212127352e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 416728 IEndB= 416728 NGot= 939524096 MDV= 939255415 LenX= 939255415 LenY= 939123930 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523200 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= 680000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.80D-14 1.00D-09 XBig12= 7.94D+02 1.68D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.80D-14 1.00D-09 XBig12= 1.61D+02 2.00D+00. 159 vectors produced by pass 2 Test12= 2.80D-14 1.00D-09 XBig12= 7.95D-01 1.52D-01. 159 vectors produced by pass 3 Test12= 2.80D-14 1.00D-09 XBig12= 9.69D-04 5.01D-03. 129 vectors produced by pass 4 Test12= 2.80D-14 1.00D-09 XBig12= 1.60D-07 2.38D-05. 17 vectors produced by pass 5 Test12= 2.80D-14 1.00D-09 XBig12= 1.98D-11 4.28D-07. 3 vectors produced by pass 6 Test12= 2.80D-14 1.00D-09 XBig12= 5.84D-15 7.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.18D-14 Solved reduced A of dimension 785 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 324.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 423.963 41.588 339.152 5.718 1.242 210.913 686.836 67.632 627.878 19.487 8.262 452.134 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13426.100S 2018-04-12T07:02:44.000+02:00 -100.70856 -18.76978 -18.72715 -14.06999 -10.03472 -9.97835 -9.97562 -9.96367 -9.93932 -9.93689 -9.93641 -9.93554 -9.93098 -9.93003 -9.92425 -9.92380 -9.92298 -9.91636 -9.90719 -9.90468 -9.90355 -9.89918 -9.89889 -9.89836 -9.89771 -9.89766 -9.89632 -9.89618 -9.89598 -9.89004 -9.88791 -9.18756 -7.01334 -6.99958 -6.99924 -0.97989 -0.90802 -0.88978 -0.81793 -0.79978 -0.77155 -0.76937 -0.76329 -0.72462 -0.71431 -0.70499 -0.69423 -0.67991 -0.66587 -0.66352 -0.66221 -0.64175 -0.60900 -0.58962 -0.58149 -0.56757 -0.54946 -0.54122 -0.53622 -0.53199 -0.52840 -0.51278 -0.49975 -0.48522 -0.46127 -0.45073 -0.44765 -0.44474 -0.43841 -0.43514 -0.42381 -0.41411 -0.40976 -0.40314 -0.40208 -0.39906 -0.39485 -0.39180 -0.38689 -0.38462 -0.37833 -0.37214 -0.36383 -0.36259 -0.35993 -0.35870 -0.35286 -0.34263 -0.33639 -0.33503 -0.32547 -0.32275 -0.31434 -0.31155 -0.30828 -0.29920 -0.29581 -0.28853 -0.28760 -0.27466 -0.27165 -0.26324 -0.25181 -0.24836 -0.23949 -0.22641 -0.22342 -0.21765 -0.21507 -0.21321 -0.20540 -0.19756 -0.09264 -0.06240 -0.05725 -0.04989 -0.03485 -0.03142 -0.02694 -0.02093 -0.02054 -0.01471 0.03999 0.06873 0.08037 0.08216 0.08649 0.08767 0.09918 0.10074 0.10862 0.11159 0.11568 0.12064 0.12497 0.12821 0.13471 0.13570 0.13820 0.14012 0.14117 0.14386 0.14661 0.15105 0.15135 0.16010 0.16990 0.17567 0.17719 0.17864 0.18283 0.19363 0.19831 0.20098 0.20841 0.20902 0.21096 0.21441 0.22432 0.22852 0.23906 0.24438 0.24802 0.25252 0.25371 0.25899 0.26275 0.26548 0.27282 0.27445 0.28085 0.28538 0.28919 0.29018 0.29210 0.29392 0.30124 0.30382 0.30803 0.31186 0.31843 0.32228 0.32770 0.33014 0.33430 0.33966 0.34438 0.34610 0.35060 0.35365 0.35765 0.36273 0.36561 0.36571 0.36798 0.36952 0.37288 0.37340 0.38064 0.38212 0.38350 0.38453 0.39110 0.39285 0.39420 0.39830 0.39941 0.40663 0.40855 0.41319 0.41615 0.41816 0.42551 0.42743 0.43241 0.43488 0.44151 0.44527 0.45227 0.45785 0.46109 0.46344 0.46777 0.47142 0.48344 0.48714 0.48910 0.49204 0.49545 0.50697 0.51494 0.51976 0.54531 0.54627 0.55545 0.55747 0.56478 0.57153 0.59148 0.59469 0.60096 0.60815 0.60866 0.61411 0.61512 0.62264 0.62763 0.63350 0.64066 0.64421 0.65022 0.65608 0.67090 0.67416 0.67802 0.68321 0.69481 0.70187 0.71202 0.72060 0.72584 0.72801 0.73839 0.74906 0.76832 0.77486 0.79496 0.79712 0.80563 0.83711 0.84193 0.85935 0.87330 0.89069 0.90106 0.90334 0.91081 0.91702 0.92477 0.92870 0.93107 0.94395 0.95635 0.96843 0.97351 0.98211 0.98934 0.99703 1.01219 1.01571 1.03149 1.03634 1.05418 1.07407 1.07816 1.08101 1.09528 1.10573 1.12094 1.12236 1.13813 1.15176 1.16465 1.17225 1.17775 1.19169 1.20574 1.21346 1.22554 1.25398 1.26256 1.27656 1.30156 1.31637 1.32239 1.34940 1.36494 1.38356 1.43256 1.43520 1.46047 1.48062 1.50144 1.51949 1.54537 1.73240 1.86939 5.86943 5.90108 5.90407 8.80244 22.25287 22.29551 22.35953 22.40443 22.50171 22.51397 22.54975 22.55487 22.56686 22.56815 22.57321 22.58879 22.59608 22.60280 22.65281 22.66658 22.66901 22.67062 22.67591 22.69899 22.70445 22.72013 22.72942 22.75116 22.78410 22.78641 22.80521 31.48120 41.55044 41.62814 217.70422 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 Cl O O N C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.053056 -0.494609 -0.325951 -0.456931 0.028126 -0.721552 0.409768 0.392825 0.459833 0.055212 -0.371712 -0.408433 -0.384734 -0.395974 -0.397375 -0.390903 -0.227471 -0.244020 -0.265675 -0.226607 -0.235538 0.133700 -0.249859 -0.241992 -0.246507 0.487243 -0.317898 -0.437445 -0.196902 -0.182044 -0.121011 0.253732 0.223740 0.385199 0.274122 0.245048 0.230342 0.293402 0.266062 0.252204 0.222798 0.222215 0.221276 0.222182 0.236089 0.235117 0.225485 0.224247 0.330529 0.318687 0.228998 0.258690 0.257326 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 31 Cl O O N C C C C C C C C C C C C C C C C C C C C C C C C C C C -0.053056 -0.109409 -0.325951 -0.126402 0.028126 -0.244081 0.409768 0.392825 0.459833 0.055212 -0.097590 -0.163385 -0.154392 -0.102571 -0.131313 -0.138699 -0.004673 -0.021805 -0.044399 -0.004425 0.000551 0.133700 -0.014742 -0.016507 -0.022260 0.487243 0.000789 -0.208447 0.061788 0.075282 -0.121011 0.00000 2.91117096e-01 -1.71590500e+00 -1.25684034e+00 4.23963224e+02 4.15881367e+01 3.39151584e+02 5.71775046e+00 1.24168839e+00 2.10912598e+02 -7.2421 -2.2342 0.0009 0.0015 0.0018 1.9048 14.8002 24.3888 33.3502 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7464 24.3766 33.3231 34.5124 40.6319 43.0310 57.9431 68.1267 73.0515 93.6195 121.8656 137.0257 150.5357 154.9903 192.8330 209.5876 230.9696 240.4874 256.0844 278.5698 282.3914 310.0355 346.5356 351.9105 374.2668 395.0759 399.0136 401.6237 404.8574 412.5318 429.7508 446.5124 459.6331 502.8620 510.2793 518.8751 534.8567 578.6066 603.2945 615.8972 617.0598 620.2726 634.1365 645.0821 667.8982 679.1707 695.7675 700.5452 703.6974 707.0341 709.0154 754.4318 758.7274 766.0246 776.6107 785.6250 800.4622 815.4583 832.2723 846.3893 852.6933 856.5406 859.3937 874.7518 892.1057 918.7377 922.2975 940.0541 950.0664 962.5868 975.8665 981.8596 983.0942 984.7699 989.4803 990.3275 994.0754 995.2183 998.0367 1003.1429 1027.4751 1028.5172 1031.8632 1048.2684 1069.1603 1075.8952 1079.4505 1094.3501 1115.7659 1129.7070 1159.3398 1169.1667 1170.0190 1179.1747 1182.7802 1185.1029 1185.5976 1191.6113 1208.7653 1217.5244 1246.8419 1263.2007 1294.8173 1298.5357 1307.7436 1309.3102 1315.6382 1369.6849 1377.9394 1379.5279 1381.4810 1399.4063 1422.6650 1429.8115 1432.5571 1438.0608 1467.3323 1475.0271 1477.0177 1479.9615 1482.3007 1504.3868 1566.1251 1583.3706 1588.3768 1590.5710 1596.3224 1604.7884 1606.9131 1608.6029 1611.0290 3007.3611 3069.0503 3117.0015 3117.6667 3119.1353 3122.7927 3125.7217 3127.1073 3135.3258 3138.7135 3139.6609 3149.0272 3154.5747 3156.1889 3166.7844 3167.4222 3169.1758 3174.6834 3177.1656 3179.2666 3202.9891 3522.3363 7.2881 4.7187 5.1155 3.9781 4.6611 5.8182 4.9017 5.9199 5.9596 5.7832 6.2631 5.5383 6.3882 6.4351 5.1271 6.4774 4.9086 6.1316 5.2202 5.6668 5.6044 5.7356 5.5051 5.7836 7.5433 4.3036 4.1707 2.8877 2.8819 3.0603 3.9065 4.4461 3.4096 3.2214 3.2101 4.1587 4.0630 5.5491 3.7815 6.3805 6.4032 6.7987 5.6947 5.2513 1.8315 2.4506 4.4416 3.4630 1.8972 2.2574 2.4292 1.8119 1.8808 1.3088 2.2326 2.4710 2.9740 1.3916 4.0723 1.4074 1.2858 2.3455 1.2898 6.0789 1.5318 1.5630 1.6177 1.3587 2.4301 1.5179 1.3809 1.4136 1.3766 2.4440 6.1078 5.0990 4.2489 1.3533 1.3560 1.3642 2.1556 2.2068 3.7504 2.5180 3.4510 2.2078 1.7259 1.7816 1.3920 1.9550 1.8245 1.0802 1.0787 1.2011 1.5567 1.1418 1.1136 1.4782 2.4341 1.5353 3.2635 1.7602 1.5000 1.4161 1.3585 1.3509 1.3469 5.2490 7.7022 7.2139 7.4883 4.4801 1.5387 2.1836 2.1501 1.7795 1.2993 2.1564 2.1992 2.0269 2.4800 2.4402 5.4040 6.7489 6.0901 6.3591 4.4850 6.3472 6.0914 5.9150 6.0674 1.0597 1.1022 1.0844 1.0843 1.0877 1.0903 1.0880 1.0878 1.0879 1.0939 1.0934 1.0939 1.0969 1.0991 1.1006 1.0980 1.0915 1.0949 1.0831 1.0820 1.0951 1.0764 0.0009 0.0017 0.0033 0.0028 0.0045 0.0063 0.0097 0.0162 0.0187 0.0299 0.0548 0.0613 0.0853 0.0911 0.1123 0.1676 0.1543 0.2089 0.2017 0.2591 0.2633 0.3248 0.3895 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1.9244 0.4019 3.6343 0.4317 0.9693 0.2959 3.0264 8.4690 5.5890 1.8102 4.6909 11.7588 30.8845 0.7941 0.0838 0.0687 0.3416 18.6257 6.3651 8.7971 9.6003 13.6400 13.5561 7.6502 15.4024 18.7373 1.3528 0.0101 3.5324 8.2571 22.7053 32.1224 31.0169 7.4766 15.2453 47.6191 36.5784 53.7631 75.8877 32.8389 191.9323 55.9158 16.5739 49.3490 39.4146 6.2538 56.2483 0.8943 5.7110 0.7327 20.3759 0.5314 12.3781 5.2410 0.7382 10.1312 3.0277 0.1528 0.2525 1.6139 14.7351 0.9151 0.4435 35.6970 0.3251 0.2693 2.1291 8.2061 12.5073 21.7023 14.5115 46.8618 19.0206 0.7073 4.6627 15.4850 2.9862 17.6875 0.5617 0.7334 8.3021 12.0198 2.6070 1.3390 0.2179 3.5937 6.5575 15.0392 73.7540 5.9849 37.1396 6.6013 16.8414 1.8558 176.6123 1.7111 2.0783 2.2061 31.4237 34.0279 3.6242 2.3278 52.3423 23.9310 62.1138 30.2694 19.4027 74.4872 663.4461 108.5020 71.9491 2.8436 1.7298 17.2372 1.6567 8.1059 42.9491 0.9429 17.4816 16.4055 2.5831 4.1123 7.1622 11.8439 4.4269 6.6507 1.9692 30.6157 41.3600 16.6687 32.6982 53.0872 30.4788 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