Gaussian 09 GINC-KIMIK2133 CBGUSER 000084136 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 342.30919999999975 0 1 AuxInfo=1/0/N:20,21,22,25,26,11,12,18,16,7,6,23,15,19,24,9,13,8,14,10,17,4,5,3,2,1/E:(1,2)(6,7)/CRV:8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,25.1/rA:53SO1NNN2CCC3C3C3CCC3C3C3C3C3C3C3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;;s4s8;s1s8;s3;s3;;s2s8s13;s10;s9;s1s5s13;s15s16;s13;s11;s12;s15;s19;s5s23;s19;s24;s6;s6;s7;s7;s4;s11;s11;s12;s12;s16;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13232.inp" -scrdir="/scratch/" chk=000084136.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000084136 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 32 16 14 14 14 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 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 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 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 15 15 16 16 18 19 19 20 20 20 21 21 21 22 22 22 23 23 24 25 25 25 26 26 26 10 17 14 6 11 12 7 9 31 17 24 7 27 28 29 30 9 10 14 16 15 20 32 33 21 34 35 14 17 19 18 22 18 36 37 23 25 38 39 40 41 42 43 44 45 46 24 47 26 48 49 50 51 52 53 1.7721 1.768 1.2264 1.4576 1.4641 1.4642 1.4267 1.4168 1.0115 1.3593 1.3503 1.5233 1.0986 1.0959 1.0972 1.0926 1.4063 1.3974 1.4818 1.3941 1.4056 1.5193 1.0948 1.0973 1.5192 1.0928 1.0971 1.4793 1.3887 1.4019 1.3948 1.4998 1.3886 1.0849 1.0868 1.3886 1.4977 1.0944 1.0954 1.0961 1.0943 1.0956 1.096 1.0962 1.0952 1.0951 1.3786 1.0853 1.4917 1.0948 1.0972 1.095 1.0951 1.0946 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 6 6 11 7 7 9 17 3 3 3 7 7 27 4 4 4 6 6 29 9 9 10 4 4 8 1 1 8 3 3 3 20 20 32 3 3 3 21 21 34 14 14 17 2 2 8 10 10 18 9 9 18 1 1 5 15 15 16 13 13 23 11 11 11 38 38 39 12 12 12 41 41 42 15 15 15 44 44 45 19 19 24 5 5 23 19 19 19 48 48 49 24 24 24 51 51 52 1 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 17 11 12 12 9 31 31 24 7 27 28 27 28 28 6 29 30 29 30 30 10 14 14 8 16 16 8 15 15 20 32 33 32 33 33 21 34 35 34 35 35 17 19 19 8 13 13 18 22 22 18 36 36 5 13 13 16 37 37 23 25 25 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 24 47 47 23 26 26 48 49 50 49 50 50 51 52 53 52 53 53 103.7311 110.6329 110.6434 110.2637 122.6751 119.089 118.2343 118.1199 110.3716 111.4865 111.3366 110.1791 106.2117 107.0769 109.624 111.0156 106.8306 109.2356 110.3866 109.7285 119.683 117.7769 122.5401 123.7835 115.5067 120.708 124.259 116.7957 118.9446 111.1854 110.596 111.9339 105.6608 109.5872 107.6284 111.1845 111.5107 112.1532 103.7786 110.0006 107.8455 123.443 118.4955 118.0615 119.4543 118.5445 121.9895 121.0895 122.4698 116.4407 119.8004 124.0355 116.1637 113.9046 123.9269 122.1679 119.7744 121.2481 118.9775 120.3495 124.7839 114.8647 112.5333 111.878 109.4528 109.1368 106.3585 107.1977 112.4864 111.7987 109.5939 108.9945 106.4291 107.2685 111.882 110.8666 110.8699 106.5209 106.5363 109.9891 117.5733 122.0284 120.3983 123.7278 116.6542 119.618 111.1007 111.8852 111.1544 105.713 111.2071 105.5296 111.0615 110.3631 110.3664 107.939 107.9383 109.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 10 10 11 11 11 12 12 12 6 6 6 12 12 12 6 6 6 11 11 11 9 9 9 31 31 31 7 7 31 31 24 24 17 17 3 3 3 27 27 27 28 28 28 10 10 14 14 9 9 14 14 9 9 10 10 4 4 8 8 1 1 8 8 3 3 3 32 32 32 33 33 33 3 3 3 34 34 34 35 35 35 17 17 19 19 14 14 19 19 14 14 17 17 10 10 22 22 10 10 10 18 18 18 9 9 36 36 13 13 25 25 13 13 13 23 23 23 19 19 47 47 5 5 5 23 23 23 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 4 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 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 13 13 13 15 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 24 24 10 10 17 17 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 9 9 9 9 17 17 24 24 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 14 14 14 14 16 16 16 16 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 22 22 22 22 22 22 18 18 18 18 23 23 23 23 25 25 25 25 25 25 24 24 24 24 26 26 26 26 26 26 8 15 5 13 7 27 28 7 27 28 20 32 33 20 32 33 21 34 35 21 34 35 6 29 30 6 29 30 8 16 8 16 1 13 23 26 4 29 30 4 29 30 4 29 30 4 16 4 16 1 15 1 15 2 13 2 13 18 36 18 36 18 22 18 22 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 2 8 2 8 1 5 1 5 23 25 23 25 16 37 16 37 44 45 46 44 45 46 15 37 15 37 24 47 24 47 48 49 50 48 49 50 5 26 5 26 51 52 53 51 52 53 -2.5896 177.6952 -177.6979 2.5781 -178.3675 58.8382 -60.6717 59.1307 -63.6636 176.8265 57.2807 174.3409 -65.653 -179.9962 -62.936 57.0701 -177.2867 -61.99 59.0819 59.9964 175.2931 -63.6351 178.6817 -60.5429 59.0618 -1.7976 118.9778 -121.4175 179.517 -0.0002 -0.0076 -179.5248 -179.7716 -0.0421 0.0501 -179.9512 178.8323 56.9845 -63.7518 -57.6124 -179.4602 59.8035 58.0246 -63.8232 175.4405 -179.5268 -0.0336 0.4607 179.9539 -179.7022 0.0073 0.3109 -179.9796 3.9345 -177.33 -176.0784 2.6571 179.5547 -0.1813 0.0214 -179.7146 179.7623 -0.2308 0.0312 -179.9619 -75.632 47.671 166.3387 164.3364 -72.3606 46.3071 48.6406 171.9435 -69.3887 -74.8791 48.1414 166.9396 165.1246 -71.8549 46.9433 49.9713 172.9918 -68.2099 176.065 -2.6816 -3.9245 177.3289 -0.293 -179.9949 179.6966 -0.0054 -179.9625 -0.4785 0.0475 179.5314 -0.0437 179.9326 179.9498 -0.0739 -179.8211 -61.0669 61.4031 0.1855 118.9397 -118.5903 0.017 -179.9598 179.7733 -0.2035 -0.0407 179.9073 -179.5735 0.3745 64.2665 -177.8396 -60.1411 -116.2243 1.6695 119.368 -0.009 179.9923 -179.9579 0.0434 0.0013 119.6704 -119.6689 -179.9999 -60.3308 60.3298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 292 318 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= 23005 NPrTT= 115107 LenC2= 18285 LenP2D= 54824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 3.00D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 292 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00244 0.00253 0.00412 0.00497 0.00667 0.00773 0.00827 0.00880 0.00907 0.01021 0.01208 0.01417 0.01531 0.01580 0.01616 0.01684 0.01700 0.01805 0.01860 0.01873 0.01951 0.02036 0.02177 0.02186 0.02201 0.02206 0.02300 0.02328 0.02746 0.03886 0.04336 0.04581 0.04655 0.04904 0.05558 0.05565 0.05580 0.05622 0.05684 0.05690 0.05725 0.05824 0.06445 0.06969 0.07120 0.07207 0.07237 0.07332 0.07401 0.09211 0.09401 0.09503 0.09632 0.12631 0.12854 0.13010 0.13182 0.14770 0.15879 0.15922 0.15986 0.15996 0.15998 0.16000 0.16000 0.16000 0.16001 0.16003 0.16004 0.16008 0.16021 0.16038 0.16065 0.16140 0.16172 0.16834 0.18513 0.19593 0.20610 0.21787 0.22240 0.22332 0.22529 0.23325 0.23788 0.23836 0.24530 0.24986 0.24995 0.25000 0.25003 0.25019 0.25051 0.25257 0.25424 0.27348 0.28434 0.30523 0.30698 0.31189 0.31740 0.32491 0.32625 0.32877 0.33330 0.33636 0.33900 0.33979 0.34012 0.34050 0.34108 0.34125 0.34146 0.34172 0.34199 0.34213 0.34224 0.34229 0.34246 0.34266 0.34278 0.34285 0.34327 0.34354 0.34389 0.34476 0.34514 0.34845 0.35216 0.35355 0.35411 0.35842 0.36929 0.37287 0.38989 0.39436 0.41348 0.41772 0.43457 0.44309 0.44779 0.45359 0.45786 0.46586 0.47495 0.48022 0.49883 0.52372 0.53745 0.64965 0.79205 1.07589 RFO step: Lambda=-1.12108467D-08. 1 2 3 0.00188526 0.00000198 0.00000000 0.00000142 0.00000015 0.00000015 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 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 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0.00004 0.00007 -0.00001 0.00009 0.00003 0.00008 0.00019 0.00012 0.00020 0.00031 0.00024 -0.00242 -0.00263 -0.00208 -0.00229 0.00116 0.00110 0.00084 0.00078 -0.00080 -0.00099 -0.00048 -0.00067 -0.00030 -0.00021 -0.00034 -0.00025 0.00067 0.00071 0.00070 0.00071 0.00075 0.00074 0.00004 -0.00005 0.00019 0.00010 -0.00011 -0.00005 0.00007 0.00013 0.00208 0.00203 0.00212 0.00189 0.00185 0.00194 0.00051 0.00029 0.00045 0.00023 -0.00140 -0.00151 -0.00151 -0.00120 -0.00131 -0.00130 3.44250 3.42207 2.45829 2.79999 2.81208 2.81485 2.76695 2.59865 1.96948 2.56811 2.57210 2.91748 2.11374 2.08827 2.09560 2.09953 2.77587 2.71308 2.78616 2.69905 2.67838 2.91111 2.08826 2.11630 2.91139 2.09034 2.11587 2.82345 2.69325 2.73690 2.67782 2.86791 2.64270 2.06427 2.07258 2.66940 2.86408 2.08859 2.08589 2.09019 2.08824 2.08594 2.09024 2.08443 2.09280 2.09292 2.67840 2.06924 2.85732 2.08376 2.08763 2.08373 2.07945 2.08999 2.09012 1.80803 1.97851 1.96559 1.97237 2.16668 2.13305 1.98345 2.06207 1.93909 1.95686 1.90395 1.90788 1.89324 1.86016 1.91968 1.94444 1.93131 1.89262 1.91207 1.86243 2.04167 2.07999 2.16152 2.11146 2.09452 2.07720 2.14157 1.98429 2.15731 1.97041 1.87788 1.94471 1.89329 1.91664 1.85622 1.97210 1.88106 1.94049 1.89404 1.91714 1.85427 2.14566 2.12094 2.01658 2.09079 2.04518 2.14721 2.04540 2.13298 2.10480 2.11015 2.08539 2.08764 1.92343 2.16146 2.19829 2.13461 2.06786 2.08072 2.05842 2.17864 2.04612 1.95406 1.92170 1.92752 1.88355 1.87658 1.89875 1.95430 1.92137 1.92766 1.88247 1.87736 1.89899 1.92876 1.95400 1.95432 1.88018 1.87952 1.86330 2.12516 2.08095 2.07707 2.10581 2.04732 2.13006 1.94529 1.91636 1.94738 1.90977 1.83328 1.90993 1.91492 1.93940 1.93870 1.90006 1.89943 1.87017 -0.03031 3.11608 -3.12300 0.01868 -2.54570 1.59681 -0.45941 1.47061 -0.67006 -2.72629 1.29478 -2.89994 -0.87161 -2.72495 -0.63649 1.39184 -2.67771 -0.58515 1.44040 1.33546 -2.85516 -0.82961 -3.12336 -1.02418 1.04482 0.02179 2.12097 -2.09322 3.13082 -0.00988 -0.01405 3.12843 3.13524 -0.00644 -0.00312 3.13942 -3.05631 1.09664 -0.92981 -0.88760 -3.01783 1.23890 1.13421 -0.99603 -3.02248 3.13437 -0.00811 -0.00899 3.13172 -3.13325 0.00307 0.01020 -3.13666 0.02751 -3.11053 -3.11597 0.02917 -3.13520 0.00484 0.00726 -3.13588 3.13975 -0.00247 0.00300 -3.13921 -1.07652 1.01888 3.11613 3.12711 -1.06067 1.03658 1.10521 -3.08258 -0.98533 -1.07707 1.01691 3.11434 3.12103 -1.06818 1.02925 1.10076 -3.08845 -0.99102 3.10311 -0.04194 -0.03488 3.10325 0.01383 -3.12765 -3.13117 0.01053 3.13314 -0.01110 -0.00510 3.13385 -0.00418 3.13841 3.13802 -0.00257 -3.13767 -1.04177 1.05024 0.00328 2.09918 -2.09200 -0.00096 3.13962 -3.14101 -0.00042 -0.00343 3.13964 3.14060 0.00049 1.04833 -3.11578 -0.99510 -2.09589 0.02318 2.14386 0.00798 -3.13461 -3.13509 0.00551 0.00516 2.10724 -2.09568 -3.13547 -1.03339 1.04688 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.013379 0.001885 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -7.259065e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 15 15 16 16 18 19 19 20 20 20 21 21 21 22 22 22 23 23 24 25 25 25 26 26 26 10 17 14 6 11 12 7 9 31 17 24 7 27 28 29 30 9 10 14 16 15 20 32 33 21 34 35 14 17 19 18 22 18 36 37 23 25 38 39 40 41 42 43 44 45 46 24 47 26 48 49 50 51 52 53 1.8217 1.8109 1.3009 1.4817 1.4881 1.4896 1.4642 1.3751 1.0422 1.359 1.3611 1.5439 1.1185 1.1051 1.1089 1.111 1.4689 1.4357 1.4744 1.4283 1.4173 1.5405 1.1051 1.1199 1.5407 1.1062 1.1196 1.4941 1.4252 1.4483 1.417 1.5176 1.3985 1.0924 1.0968 1.4126 1.5156 1.1052 1.1038 1.1061 1.1051 1.1038 1.1061 1.103 1.1075 1.1075 1.4173 1.095 1.512 1.1027 1.1047 1.1027 1.1004 1.106 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 10 6 6 11 7 7 9 17 3 3 3 7 7 27 4 4 4 6 6 29 9 9 10 4 4 8 1 1 8 3 3 3 20 20 32 3 3 3 21 21 34 14 14 17 2 2 8 10 10 18 9 9 18 1 1 5 15 15 16 13 13 23 11 11 11 38 38 39 12 12 12 41 41 42 15 15 15 44 44 45 19 19 24 5 5 23 19 19 19 48 48 49 24 24 24 51 51 52 1 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 17 11 12 12 9 31 31 24 7 27 28 27 28 28 6 29 30 29 30 30 10 14 14 8 16 16 8 15 15 20 32 33 32 33 33 21 34 35 34 35 35 17 19 19 8 13 13 18 22 22 18 36 36 5 13 13 16 37 37 23 25 25 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 24 47 47 23 26 26 48 49 50 49 50 50 51 52 53 52 53 53 103.5946 113.365 112.6274 113.0026 124.1407 122.2169 113.642 118.1483 111.1013 112.1226 109.0868 109.3155 108.4707 106.5798 109.9894 111.4099 110.6567 108.4318 109.5572 106.7108 116.9791 119.1762 123.8446 120.9785 120.0054 119.016 122.7047 113.6916 123.6032 112.8995 107.5903 111.4249 108.4768 109.8153 106.3535 112.9832 107.7817 111.1787 108.5285 109.8427 106.2448 122.9361 121.5224 115.5412 119.791 117.1788 123.0299 117.1942 122.2102 120.5956 120.9023 119.4835 119.6142 110.2035 123.8441 125.9523 122.3035 118.4795 119.217 117.9388 124.8294 117.2316 111.9589 110.1048 110.4381 107.9206 107.521 108.79 111.9664 110.0835 110.452 107.8581 107.5671 108.8064 110.5094 111.9563 111.9741 107.7246 107.6904 106.76 121.7632 119.2282 119.0085 120.6533 117.3029 122.0438 111.4614 109.7982 111.5732 109.4216 105.0403 109.4295 109.7167 111.1214 111.0761 108.8691 108.8257 107.1534 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 10 10 11 11 11 12 12 12 6 6 6 12 12 12 6 6 6 11 11 11 9 9 9 31 31 31 7 7 31 31 24 24 17 17 3 3 3 27 27 27 28 28 28 10 10 14 14 9 9 14 14 9 9 10 10 4 4 8 8 1 1 8 8 3 3 3 32 32 32 33 33 33 3 3 3 34 34 34 35 35 35 17 17 19 19 14 14 19 19 14 14 17 17 10 10 22 22 10 10 10 18 18 18 9 9 36 36 13 13 25 25 13 13 13 23 23 23 19 19 47 47 5 5 5 23 23 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 4 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 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 13 13 13 15 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 24 10 10 17 17 6 6 6 6 6 6 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 9 9 9 9 17 17 24 24 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 14 14 14 14 16 16 16 16 15 15 15 15 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 14 14 14 14 17 17 17 17 19 19 19 19 18 18 18 18 22 22 22 22 22 22 18 18 18 18 23 23 23 23 25 25 25 25 25 25 24 24 24 24 26 26 26 26 26 8 15 5 13 7 27 28 7 27 28 20 32 33 20 32 33 21 34 35 21 34 35 6 29 30 6 29 30 8 16 8 16 1 13 23 26 4 29 30 4 29 30 4 29 30 4 16 4 16 1 15 1 15 2 13 2 13 18 36 18 36 18 22 18 22 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 2 8 2 8 1 5 1 5 23 25 23 25 16 37 16 37 44 45 46 44 45 46 15 37 15 37 24 47 24 47 48 49 50 48 49 50 5 26 5 26 51 52 53 51 52 -1.6222 178.63 -178.9916 1.0167 -145.8896 91.4547 -26.3599 84.2253 -38.4305 -156.2451 74.1836 -166.1581 -49.9455 -156.1208 -36.4624 79.7501 -153.3805 -33.4786 82.5816 76.5492 -163.5489 -47.4887 -178.961 -58.6953 59.8528 1.2816 121.5474 -119.9046 179.4275 -0.5266 -0.7965 179.2493 179.6627 -0.3458 -0.1642 179.8786 -175.1413 62.8076 -53.2987 -50.8787 -172.9297 70.964 64.9619 -57.0891 -173.1954 179.6177 -0.4277 -0.4727 179.4819 -179.5689 0.1537 0.5261 -179.7512 1.4929 -178.316 -178.6041 1.587 -179.6544 0.2654 0.3906 -179.6896 179.9129 -0.125 0.1678 -179.8702 -61.6875 58.3709 178.5332 179.1664 -60.7753 59.387 63.3206 -176.621 -56.4587 -61.7107 58.2593 178.4371 178.8169 -61.2131 58.9647 63.0571 -176.9729 -56.7951 177.934 -2.2525 -1.8791 177.9345 0.7259 -179.2644 -179.4507 0.559 179.5612 -0.5795 -0.2649 179.5944 -0.2222 179.8299 179.8151 -0.1328 -179.8135 -59.7296 60.1341 0.1473 120.2313 -119.9051 -0.0575 179.89 -179.9773 -0.0298 -0.1906 179.8907 179.9394 0.0207 59.9457 -178.6376 -57.1369 -120.1941 1.2225 122.7233 0.4283 -179.6165 -179.6528 0.3023 0.376 120.8225 -119.9871 -179.5805 -59.1341 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.30919999999975 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-0.00790 -0.00980 0.03026 0.00026 -0.02496 -0.00014 -0.00650 0.00091 -0.00834 -0.03042 0.02014 0.02838 0.00968 -0.02240 -0.02559 -0.00714 -0.00545 0.01891 -0.00636 0.00128 -0.01751 -0.01443 -0.04124 -0.00055 0.00175 0.00148 -0.01061 -0.05366 0.03396 0.01580 -0.04072 -0.00493 -0.01181 0.02801 0.03489 0.01373 0.01403 -0.01108 -0.04635 -0.04580 0.01265 -0.01596 0.00499 0.01452 0.00679 -0.00657 -0.02676 -0.01495 0.03383 0.00213 -0.02989 0.02094 0.07372 0.04599 0.04748 0.04162 0.00352 0.03870 0.04611 -0.03037 -0.01392 -0.05267 -0.00725 0.06625 0.03337 -0.03598 -0.10270 0.05913 0.00853 0.01910 0.05546 0.05687 0.03806 0.20863 0.07375 -0.13096 0.00726 0.19386 0.01515 -0.03392 0.02600 0.00505 0.04577 -0.07764 0.04278 -0.03957 -0.03668 0.00879 -0.00823 -0.20141 0.11906 -0.00023 0.02481 -0.01791 -0.17337 0.55423 0.88119 0.03261 0.08882 -0.07239 0.04850 -0.07484 0.09491 -0.01224 0.12913 0.13693 0.12543 0.01290 -0.20608 0.29784 0.23283 0.03502 0.27818 0.10607 0.09946 0.13058 0.15815 0.08349 0.00216 0.73329 0.16772 0.14595 -0.01234 0.06088 0.10940 -0.06216 -0.01178 -0.07232 0.01178 0.02137 0.00526 0.00069 -0.00006 0.00152 0.00119 0.00971 0.01352 -0.00649 0.00554 -0.00158 -0.00031 -0.00052 -0.00179 -0.00079 0.00106 0.00607 0.00013 0.00013 0.00038 -0.00328 -0.00006 -0.00078 -0.00161 -0.00101 -0.00154 -0.00311 0.00146 -0.00115 -0.00181 -0.00068 0.00016 0.00184 0.00004 0.00007 -0.00007 -0.00004 -0.00001 0.00015 0.00049 0.00023 0.00021 0.00006 0.00015 0.00028 0.00001 0.00004 0.00014 0.00001 0.00000 0.00038 0.00038 0.00013 0.00021 0.00324 0.00017 0.00013 0.00000 0.00000 0.00060 0.00010 0.00001 -0.00017 -0.00053 -0.00840 -0.00021 0.00023 0.00022 -0.00036 0.00491 0.00026 -0.00031 0.00007 -0.00078 0.00368 0.00682 -0.00146 0.01419 0.00248 0.00944 -0.01489 0.01676 -0.00600 0.01244 0.00409 0.01811 -0.00768 0.01097 0.00167 0.00151 -0.00310 0.00199 -0.01520 0.00737 0.03248 0.02576 -0.03648 -0.01309 0.00494 0.07502 0.04457 0.03072 0.05135 0.00353 -0.01409 0.01205 -0.00375 0.08781 0.07237 0.04727 0.01777 0.01014 0.02775 0.02006 -0.00578 0.02702 0.01491 0.01182 -0.00574 -0.01801 -0.01648 0.01748 0.03435 0.02946 0.01436 0.06482 0.04284 -0.01964 -0.00326 0.01258 -0.00650 0.00927 -0.07845 0.07836 -0.06243 -0.06216 -0.13839 -0.00225 -0.05583 -0.00112 0.02294 0.07022 0.28928 0.54033 -0.64088 -0.20767 0.01161 0.21630 0.02472 -0.27922 -0.03177 -0.00820 0.08870 -0.28752 -0.05493 -0.01187 0.16174 0.48463 0.90887 0.19038 0.33447 0.19282 -0.12964 -0.06844 -0.07328 0.03751 -0.57270 -0.09561 -0.03983 0.24723 -0.33601 -1.69615 0.08567 0.06640 -0.35360 -0.12453 0.10409 -0.03722 -0.18130 0.13973 -0.09911 -0.22242 -0.07699 0.05265 0.29363 -0.35491 0.15249 0.15635 -0.04050 0.09494 -0.04286 0.01193 -0.09389 0.01794 -0.09532 -0.06719 -0.02229 0.01888 -0.10072 -0.07601 -0.27742 -0.30859 -0.11863 0.09802 0.12297 0.21491 -0.19780 -0.12861 -0.13072 -0.02853 0.01080 0.02715 0.06249 -0.08445 -0.03238 -0.11385 0.20160 0.00994 -0.02996 0.18195 -0.23195 0.09374 0.22006 -0.13025 0.12931 -0.05115 0.05232 -0.06173 0.02505 0.31901 -0.14387 -0.61159 -0.21717 0.14395 -0.06163 0.00519 0.09765 -0.02333 -0.01416 -0.12017 -0.08869 0.05701 -0.04681 -0.20861 -0.07023 0.28173 0.09887 0.13749 0.09180 -0.10738 -0.04948 -0.05600 -0.03972 -0.17854 -0.03286 -0.10123 0.04531 0.13634 -0.01488 -0.46470 0.00146 0.09058 -0.08588 0.16122 0.05135 -0.06261 -0.94348 0.21996 0.19928 -0.04207 -0.97807 -0.09807 0.00464 0.10894 -0.19585 -0.07874 0.16059 -0.11414 0.27497 0.15549 -0.02794 0.37636 0.38854 -0.29084 -0.24971 0.04683 0.02505 0.31686 -0.93161 -1.66991 -0.08097 -0.30352 0.08441 0.01161 0.08072 -0.14186 0.02300 -0.24413 -0.26435 -0.47379 0.04678 0.38757 -0.58829 -0.31630 -0.05718 -0.30406 -0.25430 -0.23356 -0.06898 -0.03621 -0.09126 -0.04172 -0.72256 -0.21157 -0.20545 0.05865 -0.13159 -0.22085 0.14741 -0.02456 0.21754 -0.02994 -0.04887 0.00163 0.04903 0.01305 -0.00270 -0.00506 -0.04613 -0.05115 0.02855 -0.04551 0.01329 0.00307 0.00810 0.02563 0.00912 -0.03168 -0.09352 -0.00104 -0.00331 -0.00428 0.05550 0.00448 0.02503 0.00965 0.00997 -0.00080 -0.00709 -0.00816 0.00225 0.00454 0.00307 -0.00433 -0.00947 1 S 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 1 -1.9428 1.5542 0.5712 2.5527 -153.5325 -146.6358 -166.1522 10.5556 -3.9540 0.1169 1.9077 8.8043 -10.7120 10.5556 -3.9540 0.1169 -30.8550 -0.4372 -0.4885 16.0816 95.1015 26.0738 3.1771 12.9620 -3.8564 3.7342 -14644.5525 -4170.5779 -385.4281 434.8524 -99.1645 260.2957 31.6422 18.6529 12.2248 -3020.2040 -2610.1435 -832.9489 -5.2233 14.8289 57.6849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.30919999999975 AuxInfo=1/0/N:20,21,22,25,26,11,12,18,16,7,6,23,15,19,24,9,13,8,14,10,17,4,5,3,2,1/E:(1,2)(6,7)/CRV:8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,25.1/rA:53SO1NNN2CCC3C3C3CCC3C3C3C3C3C3C3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;;s4s8;s1s8;s3;s3;;s2s8s13;s10;s9;s1s5s13;s15s16;s13;s11;s12;s15;s19;s5s23;s19;s24;s6;s6;s7;s7;s4;s11;s11;s12;s12;s16;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3028110 0.0862093 0.0701576 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 304 304 304 304 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 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= 23005 NPrTT= 115107 LenC2= 18116 LenP2D= 53985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 3.23D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 303 303 303 303 303 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1451.85792666104 -1451.18150004880 0.676426612243 -1451.89471660705 -0.713216558249 -1452.37675130083 -0.482034693778 -1452.41638392463 -0.039632623797 -1452.45214226755 -0.035758342927 -1452.45447819412 -0.002335926568 -1452.45488986561 -0.000411671490 -1452.45494104574 -0.000051180125 -1452.45494598781 -0.000004942076 -1452.45501768118 -0.000071693365 -1452.45501793923 -0.000000258054 -1452.45501799319 -0.000000053962 -1452.45501835093 -0.000000357740 -1452.45501839584 -0.000000044911 -1452.45501839743 -0.000000001589 -1452.45501839769 -0.000000000262 -1452.45501839771 -0.000000000018 -1452.45501839780 -0.000000000088 -1452.45501840 19 1.448037475787e+03 -8.264591352096e+03 2.931338383977e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1369365194. IVT= 334216 IEndB= 334216 NGot= 4160749568 MDV= 2808233347 LenX= 2808233347 LenY= 2808129222 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= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.64370340e-01 6.11455034e-01 2.24715163e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 8 7 7 7 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 1 1 1 1 1 0.020456969 -0.019139378 -0.000244262 -0.054890267 0.062319691 0.005090548 -0.001229798 -0.002689567 -0.001741868 0.032742872 -0.014082141 -0.003905902 -0.001048165 -0.016617270 -0.000192548 0.008334453 -0.008224085 -0.009226763 -0.001859174 -0.002380965 0.005133713 0.022658474 0.033300293 0.001197552 -0.055085529 0.033117724 -0.000480914 -0.014553867 -0.014485649 -0.001593516 -0.004809167 0.003991372 -0.018296573 -0.014807472 -0.014192272 -0.007871806 -0.024243766 -0.007274414 -0.001033191 0.037909902 -0.059715448 -0.002129125 0.013085443 -0.024100179 -0.000756662 -0.008707330 -0.026407576 -0.001654810 0.020618060 0.007895724 -0.000021223 -0.006780752 0.010454518 0.000663288 -0.004493161 0.034909984 0.000349503 -0.000302239 0.013281942 -0.002708907 -0.011524830 -0.001437944 0.008156852 0.004513075 -0.003595367 -0.000144700 -0.007046665 0.002849216 0.000250942 0.029570181 -0.013804634 -0.000161488 -0.002920136 0.012107343 -0.000041473 0.009878000 -0.005075544 -0.000224268 0.005303442 0.006011947 0.013162307 -0.002343388 0.004596983 -0.004593775 -0.006611867 -0.005074863 -0.005035692 -0.007753553 -0.008595655 0.004024575 0.012057864 0.007975570 0.002177222 -0.004910329 -0.005878937 0.002636597 0.001086360 0.006394083 0.013861322 0.009441367 -0.002251807 -0.001735638 0.003997509 0.005624399 0.013436507 -0.005182343 0.006148887 -0.000074352 0.001506950 -0.006027801 -0.000357314 0.006128709 0.002252724 -0.000847974 0.000712892 -0.004703141 -0.003694043 -0.004089042 0.005599372 -0.000800608 -0.005189473 0.004439545 0.000024942 0.000766451 0.000018761 -0.005874137 -0.002081189 -0.005033129 0.004449231 -0.004335445 -0.002268713 -0.000219493 0.009199713 -0.000885635 -0.002982329 0.008978357 -0.001445937 0.003511030 0.000159776 0.004568438 0.000061028 -0.009630629 -0.001746031 -0.001328689 0.009787812 0.002910752 -0.000152260 -0.009730334 -0.001803996 0.001771084 0.000897788 -0.003909804 -0.000112975 0.003178165 0.006169739 -0.003919602 0.003189324 0.005908872 0.004200637 0.062319691 0.013705668 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1452.49769171471 -1452.49770265741 -0.000010942697 -1452.49770268949 -0.000000032082 -1452.49770269517 -0.000000005681 -1452.49770270657 -0.000000011397 -1452.49770270706 -0.000000000492 -1452.49770270711 -0.000000000056 -1452.49770270719 -0.000000000075 -1452.49770271 8 1.446062213936e+03 -8.173056974755e+03 2.886864313368e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1369365194. IVT= 334216 IEndB= 334216 NGot= 4160749568 MDV= 2808233347 LenX= 2808233347 LenY= 2808129222 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= 52003 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 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 -88.110099 -18.740537 -14.002989 -14.002806 -13.987514 -9.986754 -9.977879 -9.956829 -9.955010 -9.946511 -9.941984 -9.933804 -9.927662 -9.924427 -9.922896 -9.919654 -9.918667 -9.911421 -9.911052 -9.909419 -9.896750 -9.894749 -9.890686 -9.887945 -9.882851 -9.882235 -7.712058 -5.734765 -5.729214 -5.722550 -0.935591 -0.882751 -0.855881 -0.834120 -0.791349 -0.753127 -0.747449 -0.712446 -0.702936 -0.686342 -0.681509 -0.663533 -0.658750 -0.639408 -0.630889 -0.604650 -0.583903 -0.578948 -0.563246 -0.559549 -0.528477 -0.517957 -0.507342 -0.502159 -0.474223 -0.458924 -0.457630 -0.438300 -0.432122 -0.421431 -0.415020 -0.405619 -0.400019 -0.397323 -0.393766 -0.392772 -0.379962 -0.379055 -0.374143 -0.370860 -0.365764 -0.361243 -0.355185 -0.351567 -0.348508 -0.344802 -0.340269 -0.334837 -0.332235 -0.329904 -0.329085 -0.322406 -0.319385 -0.312397 -0.311460 -0.309498 -0.307723 -0.294127 -0.290302 -0.287013 -0.279834 -0.254658 -0.243946 -0.236453 -0.219408 -0.201548 -0.198185 -0.167294 -0.161218 -0.095436 -0.058006 -0.051270 -0.016034 0.011892 0.012469 0.035761 0.077449 0.081419 0.082426 0.086267 0.093823 0.096872 0.100669 0.104374 0.107466 0.112703 0.116966 0.118161 0.122354 0.126821 0.130181 0.137731 0.144014 0.145308 0.149191 0.150861 0.153728 0.156810 0.165457 0.166443 0.170023 0.173084 0.178639 0.179869 0.180172 0.180847 0.186183 0.187807 0.188312 0.188468 0.195190 0.199409 0.203043 0.211309 0.212549 0.223271 0.224451 0.230741 0.240707 0.242185 0.247055 0.249332 0.250440 0.257357 0.262399 0.263091 0.265475 0.272160 0.273207 0.277699 0.279583 0.286324 0.289113 0.291559 0.297553 0.300855 0.305694 0.315702 0.318754 0.321588 0.321765 0.328029 0.331934 0.338042 0.341271 0.348233 0.352639 0.362260 0.368540 0.374502 0.376880 0.377734 0.382861 0.386924 0.389520 0.401897 0.403231 0.405701 0.408592 0.411794 0.416447 0.422532 0.427905 0.430234 0.442706 0.444474 0.450479 0.457980 0.461663 0.466822 0.471797 0.483468 0.493700 0.495976 0.497411 0.502064 0.510061 0.525521 0.533608 0.536297 0.560242 0.576240 0.577776 0.583209 0.591719 0.601713 0.616234 0.627777 0.633551 0.638780 0.652605 0.659626 0.669926 0.686530 0.706031 0.718778 0.732337 0.750431 0.771080 0.784552 0.790871 0.821030 0.830080 0.849405 0.857898 0.863314 0.885468 0.891328 0.892777 0.900211 0.908152 0.919626 0.929441 0.938875 0.959694 0.964287 0.970520 0.979941 0.992955 1.000319 1.014482 1.023022 1.036494 1.047466 1.052986 1.059397 1.064876 1.068789 1.076685 1.082384 1.088135 1.089997 1.095720 1.105069 1.109067 1.114340 1.119298 1.133264 1.138052 1.143822 1.149330 1.165608 1.182995 1.188404 1.208745 1.213675 1.230478 1.236413 1.257240 1.283627 1.298484 1.343943 1.347709 1.352585 1.381570 1.407237 1.413629 1.455083 1.477296 1.524403 1.567483 1.752961 5.117223 5.166245 5.363457 7.593429 22.292495 22.448602 22.504234 22.515162 22.553633 22.555610 22.571350 22.590735 22.608862 22.626972 22.630707 22.644424 22.649920 22.650364 22.655044 22.658130 22.701292 22.704704 22.746389 22.767889 22.808898 31.539147 31.544927 31.566971 41.584349 191.878617 121.095481 29.116963 22.044481 22.045043 22.049708 15.955193 15.953248 15.956049 15.955559 15.953494 15.955824 15.952928 15.957952 15.953393 15.957634 15.959196 15.959267 15.952737 15.954733 15.954402 15.953550 15.955291 15.955837 15.955321 15.957126 15.957123 18.391608 17.451059 17.460472 17.470717 2.492438 1.845692 1.850777 1.743851 1.646000 1.676247 1.703393 1.604446 1.641612 1.392610 1.573762 1.823321 1.550490 1.525170 1.467021 1.594904 1.474852 1.606497 1.643619 1.383100 1.590176 1.567516 1.598927 1.523205 1.332325 1.419952 1.365891 1.248169 1.123617 1.309146 1.372712 1.206147 1.064067 1.347630 1.195046 1.152001 1.088468 1.298834 1.238555 0.957459 1.576460 1.381276 1.111602 1.181150 1.298746 1.304900 1.167283 1.173611 1.430339 1.326659 1.494107 1.353459 1.335146 1.419973 1.547593 1.241656 1.178424 1.322516 1.701763 1.366624 1.314978 1.261927 1.502617 1.206447 2.012125 1.801627 2.359074 1.534975 1.693020 1.818467 1.540938 1.647132 1.650098 1.852804 2.043946 2.634914 1.214559 1.560380 1.337458 1.061730 1.241200 1.218028 1.148997 1.150846 1.370260 1.268807 1.207962 1.230093 1.259530 1.905264 1.420097 1.344886 1.220360 1.281447 1.006413 1.221666 1.159384 1.173549 1.195048 1.125990 1.104771 1.245317 1.202659 1.033684 1.030149 1.036877 1.102277 1.413575 1.179223 1.240723 1.621458 1.213711 1.557164 1.642411 1.284479 1.633234 1.513055 1.666399 1.333164 1.509258 1.265167 1.541065 1.448494 1.354077 1.363770 1.273136 1.315150 1.333933 1.435234 1.244474 1.745232 1.375134 1.441316 1.694680 1.474826 1.682630 1.506254 1.911256 1.342094 1.589084 1.696793 1.689287 1.718215 1.381203 1.746670 2.159773 2.012758 2.146051 2.033021 1.992094 1.601355 1.841397 2.192298 2.412168 2.288230 2.029726 2.040707 1.871985 1.715189 2.129195 2.052378 2.287644 1.628430 2.071500 2.278939 2.174042 2.016874 2.380264 2.553886 1.471281 2.402974 2.432447 2.268973 1.866956 2.091653 2.083908 2.030957 2.494112 2.299209 1.782186 2.368470 2.661806 2.674383 2.029502 3.059053 2.708636 2.479356 2.550979 2.422330 2.566340 2.144718 2.178602 2.435258 2.065267 2.413953 2.242942 2.162175 2.405305 2.332882 2.463994 2.496694 2.423236 2.525265 2.436162 2.463411 2.789760 2.999075 2.882441 3.081161 2.992812 2.999093 2.726209 2.805862 2.763019 2.825317 2.918358 2.900225 2.942615 2.820253 2.800721 2.771495 2.834551 2.773664 2.670318 2.581073 2.532639 2.652667 2.635718 2.790901 2.611388 2.602331 2.794922 2.761128 2.682221 2.827859 2.712014 2.664404 2.756384 2.608368 2.920411 2.840201 2.693910 2.780449 3.149069 2.732609 3.045755 3.042666 2.909209 2.937550 2.668945 2.862293 2.795591 2.968570 2.780255 2.796863 2.971348 2.960510 3.801612 3.539889 3.989650 3.598408 5.293926 13.838273 13.875958 13.878050 29.877128 57.413286 57.410929 57.402783 57.416174 57.410689 57.410244 57.410425 57.414058 57.408537 57.394771 57.379176 57.383415 57.392292 57.386423 57.398185 57.393779 57.395908 57.397516 57.388526 57.390013 57.384435 80.072177 80.068867 80.070952 105.842031 495.470928 1.446062213936D+03 PT13876.800S 2017-06-13T18:06:29.000+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 1 S 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 0.74106 1.22730 0.97868 1.00506 1.09095 0.84962 1.79364 1.79433 1.80843 0.21080 0.21065 0.20887 0.64991 0.65841 0.83281 0.36648 0.38300 0.84921 1.13235 0.85932 0.95664 0.86881 1.22094 1.20643 1.01088 0.34560 0.31021 0.38766 1.15940 0.83082 0.83642 0.74602 0.91354 0.97118 1.13974 0.04560 0.10232 0.29480 1.15907 0.83116 0.81489 0.74135 0.94617 1.00658 1.17826 0.07108 0.20124 0.46900 1.15968 0.83036 0.88139 0.73689 1.04195 1.04423 0.86571 0.06247 0.07476 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H 1S|2S|52 H 1S|2S|53 H 1S|2S 0.74109 1.22725 0.97931 1.00494 1.09192 0.87232 1.79305 1.79376 1.80792 0.21111 0.21101 0.20927 0.63884 0.64670 0.82177 0.39703 0.42665 0.85687 1.13246 0.85926 0.95782 0.90033 1.18808 1.16575 1.03528 0.35863 0.34733 0.41653 1.15939 0.83092 0.82763 0.76124 0.90082 1.09938 1.00899 0.05982 0.28191 0.17387 1.15911 0.83110 0.81818 0.75447 0.94897 1.02426 1.14344 0.08495 0.20153 0.44476 1.15971 0.83033 0.88335 0.74304 1.02051 1.05501 0.86664 0.03761 0.11558 0.28177 1.17432 0.81415 0.72758 0.67040 0.79733 0.88868 0.94738 0.05477 0.13635 0.21320 1.17432 0.81420 0.73359 0.62656 0.77183 0.91355 0.95101 0.05271 0.11302 0.22052 1.17423 0.81383 0.73565 0.48119 0.88553 0.89346 0.85208 -0.23932 -0.11249 0.23659 1.17440 0.81386 0.76233 0.37145 0.88968 0.89663 0.77580 -0.07464 -0.05083 0.17536 1.17440 0.81369 0.73039 0.82106 0.82638 0.94181 0.80534 0.01942 0.10671 0.28250 1.17436 0.81426 0.73419 0.61432 0.90384 0.84257 0.87466 0.16846 0.12340 0.07476 1.17436 0.81425 0.73417 0.61836 0.89879 0.91648 0.80448 0.10407 0.16611 0.09859 1.17431 0.81377 0.74339 0.49771 0.89874 0.89903 0.81683 -0.15007 -0.26866 0.21701 1.17454 0.81361 0.77591 0.41903 0.88612 0.88202 0.72384 0.03770 0.01112 0.18643 1.17430 0.81398 0.74747 0.37145 0.90558 0.88397 0.81591 -0.14182 -0.24157 0.18746 1.17427 0.81407 0.74329 0.54052 0.93903 0.89475 0.81696 0.14571 0.06172 0.27658 1.17438 0.81377 0.74144 0.72619 0.90390 0.86500 0.79242 0.23007 0.09427 0.25430 1.17442 0.81395 0.75434 0.56813 0.91974 0.93659 0.74609 0.07636 0.21214 0.24254 1.17449 0.81383 0.76335 0.40813 0.92941 0.90487 0.70917 -0.10273 -0.16379 0.17731 1.17426 0.81434 0.72720 0.67771 0.91786 0.92501 0.86138 0.22551 0.22679 0.12180 1.17426 0.81434 0.72726 0.67501 0.87903 0.90556 0.91953 0.14848 0.20928 0.21807 1.17418 0.81430 0.72086 0.73588 0.91792 0.88909 0.92730 0.22071 0.19532 0.23168 1.17434 0.81396 0.74790 0.55916 0.91271 0.93068 0.79092 0.04989 0.22583 0.25709 1.17448 0.81401 0.77408 0.35991 0.93303 0.86846 0.73486 -0.05035 0.05308 0.20176 1.17420 0.81425 0.72699 0.71905 0.92584 0.86920 0.93588 0.17796 0.17505 0.24774 1.17419 0.81430 0.72535 0.72179 0.86626 0.94842 0.92337 0.14969 0.25066 0.20740 0.51196 0.28156 0.51642 0.26069 0.51193 0.25489 0.51404 0.27303 0.46082 0.15671 0.51800 0.27716 0.51292 0.29854 0.51811 0.27398 0.51262 0.29572 0.51767 0.23047 0.51662 0.25215 0.51250 0.27756 0.50900 0.26313 0.50940 0.28279 0.51231 0.27923 0.50907 0.26445 0.50940 0.28292 0.51204 0.25952 0.50672 0.25209 0.50682 0.25271 0.51507 0.24531 0.50368 0.24148 0.51371 0.28488 0.50394 0.24369 0.50691 0.23647 0.50631 0.26219 0.50623 0.26199 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 S O N N N 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 H H H H H 0.269198 -0.361492 -0.103972 -0.410778 0.006440 -0.424163 -0.371293 0.279248 0.265945 -0.521707 -0.324822 -0.329675 0.357937 0.089690 0.483260 -0.406901 -0.595752 -0.444282 0.385971 -0.671867 -0.670814 -0.827242 -0.462491 0.136685 -0.766151 -0.781429 0.206479 0.222883 0.233188 0.212926 0.382469 0.204849 0.188535 0.207911 0.191660 0.251859 0.231226 0.209948 0.227870 0.207815 0.208459 0.226481 0.207677 0.228444 0.241194 0.240465 0.239619 0.254836 0.201412 0.252363 0.256622 0.231492 0.231779 0.00000 -7.42027601e-01 6.56555533e-01 1.99591033e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8860 1.6688 0.5073 2.5689 -148.3288 -148.0895 -165.7957 8.7141 -0.8480 2.1905 5.7425 5.9818 -11.7243 8.7141 -0.8480 2.1905 -11.4396 -7.1282 10.5108 23.2830 106.5880 29.7250 -7.1440 10.7819 -7.6291 9.9544 -14888.3531 -3996.6752 -729.3342 481.6570 -45.1629 310.2480 -132.3187 -43.8813 -209.4993 -3099.7017 -2714.2648 -853.9270 -53.9053 22.4636 78.9884 0 -1452.4977027 6.576E-9 6.893E-6 4.269408,4.4473474,-8.7167555,6.4786915,-0.6304988,1.6285854 C01 [X(C21H27N3O1S1)] -0.7420276 0.6565555 0.199591 @ 0.000009161 -0.000001262 0.000003414 -0.000001083 -0.000004299 0.000004233 -0.000003457 0.000020817 0.000016229 0.000003557 -0.000008939 0.000048686 0.000005119 0.000003681 0.000000746 -0.000013149 -0.000004638 0.000002624 0.000000171 -0.000008442 -0.000020596 0.000006239 -0.000002080 0.000000900 -0.000002938 -0.000004296 -0.000005008 -0.000009504 0.000000392 -0.000002900 0.000002506 -0.000024273 -0.000005125 0.000005147 0.000004092 -0.000013908 0.000003352 -0.000002694 -0.000013354 -0.000006100 0.000007887 0.000008803 0.000003962 0.000003204 -0.000003722 0.000000625 0.000011397 -0.000004634 -0.000005305 0.000003189 -0.000001227 0.000002665 -0.000007753 0.000002453 -0.000000561 0.000006899 0.000001307 0.000008705 0.000003040 0.000001652 0.000002085 -0.000007374 0.000002664 0.000003505 0.000003119 -0.000001473 -0.000005052 0.000006272 0.000005700 0.000002053 -0.000005749 -0.000000784 -0.000005966 -0.000005432 0.000002747 -0.000001885 0.000004490 0.000006646 -0.000002162 -0.000006190 -0.000002169 0.000003650 0.000007166 -0.000000618 -0.000001842 0.000001971 -0.000000779 -0.000000879 0.000000963 0.000002854 0.000001437 0.000006433 -0.000026965 -0.000003746 -0.000001842 -0.000001202 0.000000025 0.000001042 0.000001917 0.000002687 -0.000003775 -0.000001027 -0.000002074 -0.000002524 0.000005361 0.000000975 -0.000001875 -0.000004966 0.000001754 0.000001105 -0.000003453 0.000000606 0.000001196 0.000001303 -0.000002067 -0.000004012 0.000000604 -0.000004907 -0.000002833 -0.000000125 0.000001251 -0.000001269 -0.000001943 -0.000003588 -0.000004917 -0.000000544 -0.000001453 -0.000003671 0.000001432 0.000001369 -0.000000518 -0.000001258 0.000002769 0.000002444 -0.000000536 0.000001629 -0.000000666 0.000000108 -0.000000253 0.000002224 0.000000051 0.000002601 0.000000839 0.000000663 -0.000000040 0.000004933 -0.000002072 -0.000002126 0.000004058 -0.000000472 0.000000878 0.000002256 0.000001020 0.000000403 0.000001089 -0.000002843 -0.000000746 0.000005123 -0.000000413 342.30919999999975 AuxInfo=1/0/N:20,21,22,25,26,11,12,18,16,7,6,23,15,19,24,9,13,8,14,10,17,4,5,3,2,1/E:(1,2)(6,7)/CRV:8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,25.1/rA:53SO1NNN2CCC3C3C3CCC3C3C3C3C3C3C3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;;s4s8;s1s8;s3;s3;;s2s8s13;s10;s9;s1s5s13;s15s16;s13;s11;s12;s15;s19;s5s23;s19;s24;s6;s6;s7;s7;s4;s11;s11;s12;s12;s16;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000084136 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C21H27N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 342.30919999999975 0 1 AuxInfo=1/0/N:20,21,22,25,26,11,12,18,16,7,6,23,15,19,24,9,13,8,14,10,17,4,5,3,2,1/E:(1,2)(6,7)/CRV:8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,25.1/rA:53SO1NNN2CCC3C3C3CCC3C3C3C3C3C3C3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;;s4s8;s1s8;s3;s3;;s2s8s13;s10;s9;s1s5s13;s15s16;s13;s11;s12;s15;s19;s5s23;s19;s24;s6;s6;s7;s7;s4;s11;s11;s12;s12;s16;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5548.inp" -scrdir="/scratch/" chk=000084136-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000084136 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 32 16 14 14 14 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 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 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 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000188 0.000041 0.120700 0.022335 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.525306e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2387.6327884896 322 744 322 99 99 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 C21H27N3OS 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 0 342.30919999999975 AuxInfo=1/0/N:20,21,22,25,26,11,12,18,16,7,6,23,15,19,24,9,13,8,14,10,17,4,5,3,2,1/E:(1,2)(6,7)/CRV:8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,25.1/rA:53SO1NNN2CCC3C3C3CCC3C3C3C3C3C3C3CCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;;s4s8;s1s8;s3;s3;;s2s8s13;s10;s9;s1s5s13;s15s16;s13;s11;s12;s15;s19;s5s23;s19;s24;s6;s6;s7;s7;s4;s11;s11;s12;s12;s16;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3028110 0.0862093 0.0701576 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= 23005 NPrTT= 115107 LenC2= 18116 LenP2D= 53985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 3.23D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 303 303 303 303 303 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1451.94037648587 -1451.15018942337 0.790187062506 -1451.95210589537 -0.801916471999 -1452.40161275340 -0.449506858031 -1452.43535333475 -0.033740581348 -1452.49480652755 -0.059453192809 -1452.49692972882 -0.002123201267 -1452.49766304958 -0.000733320755 -1452.49780182583 -0.000138776257 -1452.49781507220 -0.000013246362 -1452.49775340685 0.000061665349 -1452.49775726620 -0.000003859350 -1452.49773919618 0.000018070013 -1452.49776530517 -0.000026108986 -1452.49776616417 -0.000000858995 -1452.49776617657 -0.000000012403 -1452.49776617753 -0.000000000960 -1452.49776617760 -0.000000000070 -1452.49776617772 -0.000000000120 -1452.49776618 19 1.446061718482e+03 -8.173056041952e+03 2.886863768802e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334108 IEndB= 334108 NGot= 402653184 MDV= 402439723 LenX= 402439723 LenY= 402335598 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= 402652328 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= 660000000 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= 2.21D-14 1.00D-09 XBig12= 1.18D+03 2.16D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.21D-14 1.00D-09 XBig12= 3.78D+02 2.98D+00. 159 vectors produced by pass 2 Test12= 2.21D-14 1.00D-09 XBig12= 1.22D+00 9.15D-02. 159 vectors produced by pass 3 Test12= 2.21D-14 1.00D-09 XBig12= 6.55D-04 2.19D-03. 92 vectors produced by pass 4 Test12= 2.21D-14 1.00D-09 XBig12= 9.80D-08 3.21D-05. 16 vectors produced by pass 5 Test12= 2.21D-14 1.00D-09 XBig12= 1.62D-11 2.46D-07. 2 vectors produced by pass 6 Test12= 2.21D-14 1.00D-09 XBig12= 3.49D-15 4.78D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 746 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 304.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 420.075 -31.915 334.865 -1.465 4.057 158.428 761.072 -19.690 677.830 -3.797 18.817 253.150 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10008.600S 2017-06-14T22:20:05.000+02:00 -88.11010 -18.74053 -14.00300 -14.00282 -13.98750 -9.98675 -9.97789 -9.95685 -9.95502 -9.94652 -9.94201 -9.93381 -9.92767 -9.92444 -9.92290 -9.91966 -9.91866 -9.91144 -9.91106 -9.90943 -9.89676 -9.89475 -9.89069 -9.88796 -9.88285 -9.88223 -7.71206 -5.73477 -5.72922 -5.72255 -0.93559 -0.88276 -0.85589 -0.83412 -0.79135 -0.75313 -0.74745 -0.71245 -0.70294 -0.68634 -0.68151 -0.66353 -0.65875 -0.63941 -0.63090 -0.60465 -0.58391 -0.57895 -0.56325 -0.55955 -0.52848 -0.51796 -0.50734 -0.50216 -0.47423 -0.45893 -0.45764 -0.43830 -0.43212 -0.42143 -0.41502 -0.40562 -0.40003 -0.39733 -0.39377 -0.39277 -0.37996 -0.37906 -0.37414 -0.37086 -0.36577 -0.36125 -0.35519 -0.35157 -0.34851 -0.34481 -0.34027 -0.33484 -0.33224 -0.32991 -0.32909 -0.32241 -0.31939 -0.31240 -0.31146 -0.30950 -0.30772 -0.29413 -0.29031 -0.28702 -0.27984 -0.25466 -0.24395 -0.23645 -0.21942 -0.20155 -0.19818 -0.16730 -0.16121 -0.09544 -0.05800 -0.05128 -0.01604 0.01189 0.01246 0.03575 0.07745 0.08142 0.08243 0.08627 0.09382 0.09686 0.10067 0.10431 0.10747 0.11269 0.11696 0.11815 0.12236 0.12682 0.13018 0.13771 0.14402 0.14531 0.14917 0.15086 0.15372 0.15681 0.16545 0.16643 0.17003 0.17308 0.17862 0.17985 0.18017 0.18084 0.18618 0.18775 0.18830 0.18844 0.19516 0.19940 0.20304 0.21131 0.21255 0.22324 0.22444 0.23073 0.24062 0.24219 0.24706 0.24931 0.25041 0.25734 0.26241 0.26308 0.26547 0.27216 0.27312 0.27773 0.27958 0.28625 0.28909 0.29152 0.29754 0.30086 0.30570 0.31575 0.31862 0.32156 0.32175 0.32803 0.33193 0.33799 0.34129 0.34821 0.35263 0.36220 0.36854 0.37451 0.37691 0.37776 0.38283 0.38692 0.38951 0.40188 0.40324 0.40571 0.40862 0.41180 0.41632 0.42253 0.42785 0.43019 0.44271 0.44446 0.45047 0.45797 0.46166 0.46685 0.47178 0.48346 0.49371 0.49600 0.49742 0.50206 0.51006 0.52553 0.53362 0.53633 0.56024 0.57620 0.57780 0.58322 0.59171 0.60172 0.61623 0.62776 0.63356 0.63878 0.65268 0.65963 0.66991 0.68658 0.70604 0.71879 0.73233 0.75044 0.77109 0.78456 0.79089 0.82105 0.83009 0.84943 0.85799 0.86334 0.88547 0.89134 0.89278 0.90021 0.90816 0.91962 0.92946 0.93886 0.95969 0.96429 0.97052 0.97991 0.99295 1.00032 1.01437 1.02305 1.03648 1.04747 1.05299 1.05939 1.06488 1.06878 1.07661 1.08237 1.08814 1.08996 1.09573 1.10505 1.10904 1.11434 1.11930 1.13323 1.13803 1.14386 1.14927 1.16559 1.18301 1.18835 1.20875 1.21372 1.23045 1.23645 1.25722 1.28364 1.29848 1.34394 1.34772 1.35257 1.38157 1.40723 1.41363 1.45507 1.47732 1.52444 1.56747 1.75299 5.11722 5.16623 5.36344 7.59344 22.29248 22.44858 22.50423 22.51515 22.55363 22.55560 22.57134 22.59073 22.60885 22.62695 22.63070 22.64443 22.64991 22.65035 22.65504 22.65812 22.70128 22.70469 22.74638 22.76787 22.80889 31.53916 31.54492 31.56697 41.58436 191.87862 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 S O N N N 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 H H H H H 0.269115 -0.361551 -0.103966 -0.410823 0.006617 -0.424168 -0.371474 0.279146 0.265989 -0.521525 -0.324613 -0.329694 0.357952 0.089957 0.482983 -0.406756 -0.595792 -0.444346 0.385746 -0.671862 -0.670774 -0.827209 -0.462349 0.136418 -0.766159 -0.781393 0.206470 0.222897 0.233244 0.212958 0.382476 0.204784 0.188508 0.207909 0.191667 0.251849 0.231238 0.209932 0.227859 0.207805 0.208441 0.226476 0.207675 0.228447 0.241197 0.240464 0.239647 0.254869 0.201427 0.252401 0.256617 0.231498 0.231778 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 S O N N N C C C C C C C C C C C C C C C C C C C C C 0.269115 -0.361551 -0.103966 -0.028346 0.006617 0.005199 0.074729 0.279146 0.265989 -0.521525 0.068679 0.069881 0.357952 0.089957 0.482983 -0.154908 -0.595792 -0.213108 0.385746 -0.026266 -0.028183 -0.117102 -0.222701 0.136418 -0.057463 -0.061500 0.00000 -7.71115846e-01 -6.40061215e-01 -1.32587262e-01 4.20075036e+02 -3.19154247e+01 3.34864671e+02 -1.46474800e+00 4.05738165e+00 1.58427917e+02 -50.5057 -12.5097 -0.0006 0.0013 0.0016 0.5234 6.3729 10.6268 18.5036 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 -50.4603 -6.7178 18.4606 27.3702 33.2416 41.7350 61.4211 71.6674 74.2316 94.0531 124.5265 148.4558 158.8145 164.5474 166.7262 172.3996 180.7748 195.5421 215.8318 233.4275 241.3000 249.7452 265.3265 281.4290 292.7998 299.7165 305.5527 328.7946 347.5552 361.9957 393.8762 402.7390 428.1022 441.2976 454.4431 460.9065 477.2738 500.0036 504.9018 522.8775 546.3641 553.3071 572.5336 592.7882 617.1911 637.7681 689.3221 725.3023 746.6254 752.1997 789.5490 793.8279 796.1038 801.8334 817.6431 818.7706 833.8241 858.1837 883.5766 886.4046 915.2762 941.8466 947.7303 954.8212 992.8602 993.5978 1019.2974 1029.3549 1040.8403 1044.1186 1047.6135 1054.2684 1063.9679 1074.7552 1082.5979 1084.3283 1091.2383 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