Gaussian 09 GINC-KIMIK2024 CBGUSER 000145966 EM64L-G09RevD.01 21-Jul-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 303.6770999999998 0 1 AuxInfo=1/0/N:15,20,12,9,10,17,5,16,18,7,13,11,4,21,23,14,19,8,22,6,3,1,2/E:(4,5)/CRV:6.3,8.3,9.3,11.3,12.3,14.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:52ClO1CCCC3CC3CCC3CC3C3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s3;s3;s6;s8;s11;s13;s14;s14;s16;s17;s18;s19;s19;s2s21;s1s22;s4;s4;s5;s5;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s15;s15;s15;s16;s17;s18;s20;s20;s20;s21;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22788.inp" -scrdir="/scratch/" chk=000145966.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145966 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 35 16 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 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 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 (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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 22 23 23 23 22 4 6 9 10 5 24 25 7 26 27 8 11 8 28 29 12 30 31 32 33 34 35 13 36 37 38 39 14 40 15 16 41 42 43 17 44 18 45 19 46 20 21 47 48 49 22 50 23 51 52 1.7718 1.2299 1.5533 1.5469 1.5484 1.546 1.5182 1.0975 1.0992 1.5212 1.096 1.0962 1.3568 1.4537 1.5155 1.0971 1.0977 1.5114 1.0961 1.0954 1.0968 1.0964 1.0954 1.0959 1.3429 1.0836 1.0944 1.0968 1.0929 1.4633 1.0877 1.5116 1.3509 1.0967 1.0888 1.0969 1.4519 1.0908 1.3444 1.0804 1.465 1.0903 1.507 1.3469 1.0961 1.0948 1.0915 1.4869 1.0875 1.5096 1.0925 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 6 9 3 3 3 5 5 24 4 4 4 7 7 26 3 3 8 5 5 5 8 8 28 6 6 7 3 3 3 30 30 31 3 3 3 33 33 34 6 6 13 8 8 8 37 37 38 11 11 14 13 13 15 14 14 14 41 41 42 14 14 17 16 16 18 17 17 19 18 18 20 19 19 19 47 47 48 19 19 22 2 2 21 1 1 1 22 22 51 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 6 9 10 9 10 10 5 24 25 24 25 25 7 26 27 26 27 27 8 11 11 8 28 29 28 29 29 7 12 12 30 31 32 31 32 32 33 34 35 34 35 35 13 36 36 37 38 39 38 39 39 14 40 40 15 16 16 41 42 43 42 43 43 17 44 44 18 45 45 19 46 46 20 21 21 47 48 49 48 49 49 22 50 50 21 23 23 22 51 52 51 52 52 111.5857 105.9813 108.9764 112.0965 109.5484 108.5258 112.2362 110.4668 109.9428 109.3581 108.4612 106.1739 110.0357 110.5612 110.0102 110.116 109.5387 106.5161 122.2348 115.6034 122.1525 114.6358 108.0475 109.1423 109.6923 108.1805 106.8701 122.5039 125.761 111.735 111.3426 112.3403 110.8426 108.1647 107.5667 106.333 111.4468 111.8735 111.1514 107.2092 107.1402 107.7837 123.172 116.5887 120.1903 110.6841 109.8444 113.6248 107.4607 110.0211 104.8828 126.2713 120.0821 113.5038 117.3917 124.1647 118.4437 109.9036 116.8018 109.9294 106.1617 108.2256 105.4279 128.5113 117.0886 114.4001 122.5204 118.662 118.8065 126.7058 117.9855 115.3085 117.8 118.2277 123.9542 110.986 110.4888 114.1218 108.5609 103.867 108.5007 124.6924 120.9498 114.3554 119.1761 122.7822 117.9783 108.6306 109.1135 108.0612 109.732 110.7996 110.4514 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 9 9 9 10 10 10 4 4 9 9 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 9 9 9 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 3 3 11 11 3 3 8 8 5 5 28 28 29 29 6 6 6 7 7 7 6 6 36 36 11 11 40 40 13 13 13 16 16 16 13 13 15 15 14 14 44 44 16 16 45 45 17 17 46 46 18 18 18 21 21 21 18 18 20 20 19 19 50 50 2 2 2 21 21 21 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 22 22 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 5 24 25 5 24 25 5 24 25 8 11 8 11 8 11 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 7 12 7 12 13 36 13 36 6 12 6 12 6 12 37 38 39 37 38 39 14 40 14 40 15 16 15 16 41 42 43 41 42 43 17 44 17 44 18 45 18 45 19 46 19 46 20 21 20 21 47 48 49 47 48 49 22 50 22 50 2 23 2 23 1 51 52 1 51 52 -44.3952 -166.7267 76.4198 -166.6788 70.9897 -45.8638 76.707 -45.6245 -162.478 12.9094 -168.1789 131.6069 -49.4814 -107.8593 71.0525 70.9943 -167.5097 -48.7076 -50.9632 70.5328 -170.6651 -172.0882 -50.5923 68.2098 173.0287 -66.9554 53.5897 -64.6323 55.3837 175.9287 58.0496 178.0655 -61.3894 60.4097 -61.4456 -178.8156 -176.6319 61.5129 -55.8572 -61.2561 176.8887 59.5186 -43.9751 -166.6125 77.5268 78.1444 -44.493 -160.3537 -165.0328 72.3298 -43.5309 2.6243 -177.4645 -176.2166 3.6947 -138.9027 43.6461 40.01 -137.4411 13.2935 -166.629 135.0378 -44.8847 -108.7331 71.3444 -97.5864 143.909 26.7865 82.3331 -36.1716 -153.2941 179.9999 4.6393 -2.6371 -177.9977 -0.0048 -179.9979 175.618 -4.3751 61.9383 -177.093 -57.0802 -118.0682 2.9005 122.9133 -179.9983 0.0221 0.0087 -179.9709 179.9954 1.2183 -0.0246 -178.8017 -179.7641 0.3745 -0.9887 179.15 -1.4908 179.9968 178.3738 -0.1386 -44.0588 76.4241 -160.9962 134.3611 -105.156 17.4237 -178.3859 2.2095 3.2004 -176.2041 28.2781 -148.9069 -152.2824 30.5325 -26.1839 93.027 -144.7419 150.8926 -89.8965 32.3346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 312 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 52 52 52 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= 20100 NPrTT= 99359 LenC2= 14770 LenP2D= 45169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 9.84D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00113 0.00218 0.00249 0.00320 0.00532 0.00600 0.00651 0.00723 0.00945 0.01197 0.01241 0.01255 0.01398 0.01401 0.01436 0.01591 0.01858 0.01913 0.02066 0.02078 0.02098 0.02116 0.02511 0.02676 0.02748 0.02838 0.02925 0.03062 0.03510 0.03564 0.04344 0.04665 0.04892 0.05201 0.05262 0.05401 0.05470 0.05593 0.05654 0.05901 0.06411 0.06838 0.06887 0.06924 0.06945 0.07225 0.07299 0.07381 0.07495 0.07774 0.07829 0.08358 0.09624 0.09931 0.12046 0.13112 0.14909 0.15653 0.15746 0.15925 0.15968 0.15992 0.15998 0.16000 0.16000 0.16000 0.16000 0.16004 0.16004 0.16005 0.16008 0.16011 0.16020 0.16050 0.16074 0.16119 0.16131 0.16178 0.16320 0.16343 0.18967 0.20954 0.22057 0.22077 0.22557 0.22720 0.22894 0.23108 0.23398 0.23907 0.24825 0.24967 0.25285 0.25795 0.26724 0.27306 0.27825 0.28036 0.28962 0.29178 0.29510 0.29809 0.30297 0.31123 0.31211 0.31716 0.31958 0.33234 0.33791 0.33907 0.33951 0.33996 0.34009 0.34027 0.34039 0.34068 0.34097 0.34103 0.34116 0.34131 0.34162 0.34172 0.34196 0.34204 0.34265 0.34302 0.34444 0.34526 0.34559 0.34620 0.34770 0.34884 0.34992 0.35109 0.35489 0.35692 0.36077 0.36282 0.36953 0.37698 0.39459 0.41921 0.46431 0.55019 0.56070 0.56478 0.57675 0.60634 0.89656 RFO step: Lambda=-5.58520049D-08. 1 2 3 0.00158558 0.00000241 0.00000000 0.00000190 0.00000003 0.00000003 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 3.51348 2.39595 2.94412 2.94511 2.94704 2.94452 2.90537 2.09285 2.09731 2.90633 2.09218 2.09075 2.61767 2.78260 2.87910 2.09776 2.10263 2.87191 2.08934 2.08806 2.09096 2.08895 2.08821 2.09148 2.61082 2.07517 2.09619 2.09308 2.08218 2.75334 2.07476 2.86909 2.63806 2.09041 2.07912 2.09152 2.71753 2.08137 2.62226 2.07306 2.74910 2.08029 2.86889 2.63469 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2.61086 2.07516 2.09619 2.09304 2.08216 2.75332 2.07471 2.86910 2.63817 2.09038 2.07906 2.09151 2.71750 2.08133 2.62227 2.07301 2.74910 2.08026 2.86891 2.63473 2.09140 2.09122 2.07538 2.78229 2.08152 2.92115 2.08512 2.08476 1.94567 1.86540 1.91581 1.93471 1.90612 1.89522 1.96720 1.89324 1.90335 1.93777 1.89437 1.86491 1.89770 1.92328 1.93268 1.91852 1.92518 1.86654 2.12951 2.00296 2.15066 1.98241 1.93224 1.91654 1.89089 1.89922 1.83651 2.13878 2.17530 1.96844 1.94067 1.96935 1.90871 1.89217 1.88413 1.86549 1.93834 1.94474 1.92731 1.87412 1.88745 1.88975 2.22393 2.01853 2.03887 1.95123 1.90960 1.96974 1.85340 1.88129 1.89413 2.19228 2.07243 2.01788 2.07674 2.06000 2.14645 1.93442 1.96670 1.93298 1.88060 1.86783 1.87732 2.22619 2.03747 2.01952 2.15160 2.06779 2.06379 2.19045 2.05807 2.03466 2.08152 2.05514 2.14652 1.92707 1.92786 1.93613 1.87012 1.89963 1.90152 2.23951 2.03706 2.00661 2.20562 2.12406 1.95350 1.97796 1.86224 1.86310 1.92515 1.92769 1.90481 -0.73821 -2.89129 1.36688 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1.03176 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000010 0.009108 0.001586 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.682916e-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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 22 23 23 23 22 4 6 9 10 5 24 25 7 26 27 8 11 8 28 29 12 30 31 32 33 34 35 13 36 37 38 39 14 40 15 16 41 42 43 17 44 18 45 19 46 20 21 47 48 49 22 50 23 51 52 1.8593 1.2679 1.558 1.5585 1.5595 1.5582 1.5375 1.1075 1.1098 1.538 1.1071 1.1064 1.3852 1.4725 1.5236 1.1101 1.1127 1.5198 1.1056 1.105 1.1065 1.1054 1.105 1.1068 1.3816 1.0981 1.1093 1.1076 1.1018 1.457 1.0979 1.5183 1.396 1.1062 1.1002 1.1068 1.4381 1.1014 1.3876 1.097 1.4548 1.1008 1.5182 1.3942 1.1068 1.1066 1.0983 1.4724 1.1015 1.5457 1.1034 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 6 6 9 3 3 3 5 5 24 4 4 4 7 7 26 3 3 8 5 5 5 8 8 28 6 6 7 3 3 3 30 30 31 3 3 3 33 33 34 6 6 13 8 8 8 37 37 38 11 11 14 13 13 15 14 14 14 41 41 42 14 14 17 16 16 18 17 17 19 18 18 20 19 19 19 47 47 48 19 19 22 2 2 21 1 1 1 22 22 51 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 6 9 10 9 10 10 5 24 25 24 25 25 7 26 27 26 27 27 8 11 11 8 28 29 28 29 29 7 12 12 30 31 32 31 32 32 33 34 35 34 35 35 13 36 36 37 38 39 38 39 39 14 40 40 15 16 16 41 42 43 42 43 43 17 44 44 18 45 45 19 46 46 20 21 21 47 48 49 48 49 49 22 50 50 21 23 23 22 51 52 51 52 52 111.477 106.8844 109.7685 110.8558 109.2024 108.5906 112.7125 108.4717 109.0554 111.0231 108.543 106.8531 108.7344 110.1951 110.7307 109.926 110.3024 106.9452 122.0139 114.7656 123.218 113.5882 110.7071 109.812 108.3381 108.8139 105.2241 122.5439 124.6365 112.7812 111.1932 112.835 109.3614 108.414 107.9502 106.8854 111.0554 111.425 110.4275 107.3787 108.1455 108.2756 127.4043 115.661 116.8285 111.7956 109.4105 112.8587 106.1935 107.7891 108.5276 125.6138 118.7333 115.619 118.9911 118.0286 122.9802 110.8352 112.6762 110.751 107.7544 107.0195 107.5654 127.5474 116.7443 115.7083 123.2728 118.4768 118.2503 125.4998 117.9205 116.5797 119.2582 117.7526 122.9892 110.411 110.4603 110.9311 107.1481 108.8121 108.98 128.3118 116.7176 114.9705 126.3725 121.7023 111.9249 113.328 106.6911 106.7517 110.2964 110.46 109.137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 9 9 9 10 10 10 4 4 9 9 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 9 9 9 3 3 3 24 24 24 25 25 25 4 4 4 26 26 26 27 27 27 3 3 11 11 3 3 8 8 5 5 28 28 29 29 6 6 6 7 7 7 6 6 36 36 11 11 40 40 13 13 13 16 16 16 13 13 15 15 14 14 44 44 16 16 45 45 17 17 46 46 18 18 18 21 21 21 18 18 20 20 19 19 50 50 2 2 2 21 21 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 22 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 5 24 25 5 24 25 5 24 25 8 11 8 11 8 11 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 7 12 7 12 13 36 13 36 6 12 6 12 6 12 37 38 39 37 38 39 14 40 14 40 15 16 15 16 41 42 43 41 42 43 17 44 17 44 18 45 18 45 19 46 19 46 20 21 20 21 47 48 49 47 48 49 22 50 22 50 2 23 2 23 1 51 52 1 51 -42.3187 -165.6752 78.2994 -163.5999 73.0437 -42.9818 78.8116 -44.5448 -160.5703 7.6104 -171.8322 126.5503 -52.8923 -113.8495 66.7079 70.645 -167.2904 -48.4731 -51.029 71.0356 -170.1471 -170.9951 -48.9305 69.8868 -177.8113 -58.1497 62.2227 -55.3215 64.3402 -175.2875 65.6688 -174.6695 -54.2972 62.845 -57.6988 -175.8152 -175.2286 64.2276 -53.8887 -58.0661 -178.6099 63.2737 -47.578 -169.7237 74.5181 73.1317 -49.0139 -164.7721 -169.1797 68.6746 -47.0836 6.2666 -171.3145 -174.3384 8.0806 -145.5556 30.5498 35.0094 -148.8852 14.6148 -167.5438 138.0641 -44.0944 -108.0331 69.8083 -101.3319 141.3224 20.3805 80.8797 -36.466 -157.4079 179.3724 1.5877 3.3064 -174.4783 1.5167 -178.5702 179.3624 -0.7245 59.1541 179.9923 -59.4722 -120.7545 0.0837 120.6193 -179.8957 0.1098 0.0137 -179.9808 -179.9909 0.027 0.0037 -179.9783 -179.9793 0.0271 0.0028 -179.9909 -0.0567 179.95 179.9371 -0.0562 -59.8231 58.5109 179.466 120.1698 -121.4962 -0.541 -179.9417 -0.0674 0.0653 179.9395 -0.7619 179.05 179.362 -0.826 -1.5258 118.0107 -121.2557 178.6522 -61.8113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 303.6770999999998 AuxInfo=1/0/N:15,20,12,9,10,17,5,16,18,7,13,11,4,21,23,14,19,8,22,6,3,1,2/E:(4,5)/CRV:6.3,8.3,9.3,11.3,12.3,14.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:52ClO1CCCC3CC3CCC3CC3C3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s3;s3;s6;s8;s11;s13;s14;s14;s16;s17;s18;s19;s19;s2s21;s1s22;s4;s4;s5;s5;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s15;s15;s15;s16;s17;s18;s20;s20;s20;s21;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7360686 0.0488125 0.0476397 -9.91927 -9.91379 -9.91054 -9.90669 -9.90596 -9.90324 -9.90319 -9.90115 -9.89998 -9.89867 -9.89154 -9.88992 -9.88544 -9.88454 -9.88428 -9.88319 -9.88036 -9.87672 -9.16731 -6.99341 -6.97883 -6.97855 -0.96805 -0.79422 -0.78232 -0.77036 -0.75468 -0.72133 -0.71695 -0.69707 -0.66922 -0.65993 -0.62895 -0.62586 -0.62165 -0.61769 -0.60989 -0.57545 -0.54656 -0.52288 -0.51031 -0.49433 -0.48443 -0.46590 -0.45430 -0.44686 -0.43449 -0.43106 -0.42416 -0.41507 -0.40702 -0.40033 -0.38956 -0.38214 -0.38138 -0.37965 -0.37886 -0.37431 -0.37269 -0.35894 -0.35691 -0.35375 -0.35030 -0.34203 -0.33721 -0.33045 -0.32652 -0.32444 -0.31870 -0.31312 -0.30952 -0.30598 -0.30151 -0.30022 -0.29605 -0.28033 -0.27528 -0.26607 -0.25571 -0.25386 -0.24840 -0.24204 -0.21078 -0.19848 -0.17708 -0.10368 -0.06006 -0.02174 0.00549 0.02429 0.04189 0.05092 0.07471 0.07827 0.08590 0.09078 0.09558 0.10046 0.10254 0.11327 0.11430 0.12043 0.12843 0.12939 0.13189 0.13664 0.14203 0.14419 0.14762 0.15187 0.15281 0.15649 0.15743 0.16385 0.16821 0.16914 0.17420 0.17834 0.18449 0.18528 0.18908 0.19221 0.19580 0.19825 0.20398 0.20841 0.21357 0.21720 0.23006 0.23176 0.23512 0.23695 0.24220 0.24386 0.25064 0.25569 0.25998 0.26134 0.27348 0.27565 0.28121 0.28309 0.28692 0.29166 0.29532 0.30061 0.30564 0.31209 0.32000 0.32510 0.33056 0.33510 0.33874 0.33937 0.34635 0.35488 0.35527 0.36039 0.36583 0.36849 0.37570 0.37970 0.38682 0.39045 0.39560 0.40600 0.40903 0.41219 0.41632 0.41703 0.42819 0.43631 0.44399 0.45219 0.46349 0.46456 0.46996 0.47694 0.47822 0.48859 0.49022 0.50487 0.51542 0.52024 0.52560 0.53216 0.53776 0.55064 0.55575 0.55958 0.56252 0.57763 0.59957 0.60432 0.61262 0.61953 0.62937 0.63492 0.64748 0.65598 0.66130 0.69533 0.70228 0.70787 0.71392 0.72983 0.74682 0.75900 0.78900 0.79861 0.82279 0.86858 0.88042 0.89126 0.89307 0.90068 0.91260 0.91692 0.93551 0.94476 0.95161 0.96206 0.96698 0.97517 0.98486 1.00836 1.01316 1.03116 1.03653 1.04713 1.07101 1.07465 1.08468 1.09470 1.09994 1.10531 1.11042 1.11534 1.12913 1.13400 1.14316 1.14861 1.15402 1.17187 1.18809 1.19112 1.20401 1.21561 1.22409 1.25886 1.27789 1.29300 1.30478 1.31473 1.32383 1.35839 1.35978 1.40029 1.40410 1.43129 1.44849 1.46596 1.48196 1.64647 5.90611 5.91598 5.92490 8.71395 22.33818 22.43065 22.47806 22.50288 22.54245 22.57884 22.59157 22.59648 22.62402 22.64162 22.64295 22.64431 22.65435 22.66951 22.70228 22.71850 22.73202 22.77805 22.79371 22.81248 22.82562 41.54100 217.60137 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 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0.02511 -0.04583 -0.05573 -0.00559 -0.01104 -0.04183 0.05920 0.03548 -0.00391 -0.04379 -0.10264 0.00222 -0.08047 -0.03366 0.08705 0.01681 -0.19503 0.08242 0.10705 0.06951 -0.07728 0.00655 0.04622 -0.01714 0.05744 -0.09276 -0.13193 -0.16442 -0.07681 0.21882 0.07130 -0.00158 0.14428 0.27049 -0.17450 0.07407 -0.01744 0.09459 0.38303 0.27515 -0.71242 0.44203 -0.30260 -0.14924 -0.06688 -0.11726 -0.05051 -0.03405 -0.07064 -0.89977 -0.27789 0.07031 -0.10570 -0.03464 -0.02650 -0.02504 0.01425 -0.04587 0.12726 -0.00916 0.00080 -0.00876 -0.00022 0.01884 -0.00909 -0.00959 -0.01143 0.00658 0.04482 0.02192 0.01347 -0.00651 0.01049 0.01186 0.00630 -0.00234 0.00335 0.00163 -0.00138 0.00855 -0.00070 -0.00090 0.00012 -0.00074 0.00023 0.00054 0.00025 0.00027 0.00048 0.00301 -0.00230 0.00171 0.00041 0.00094 0.00088 0.00221 -0.00005 0.00008 -0.00092 0.00317 0.00011 0.00037 0.00008 0.00054 0.00016 0.00050 0.00026 0.00093 0.00022 0.00012 0.00013 0.00005 0.00012 0.00004 0.00006 0.00004 0.00003 0.00007 0.00004 -0.00150 -0.00017 -0.00177 0.00133 -0.01148 -0.01146 -0.00137 -0.00094 -0.00158 0.00182 -0.00128 -0.00397 -0.00726 -0.00625 0.00126 0.00831 0.00587 0.00111 0.00087 -0.01005 0.01352 0.00987 -0.01519 0.01331 -0.02512 0.03740 -0.01112 -0.03579 -0.05934 0.02074 0.03290 -0.01653 -0.01212 0.00837 0.02775 0.00213 0.00116 -0.02509 0.00917 0.01878 -0.04644 -0.00380 0.00033 -0.02605 0.05277 0.04995 0.03223 0.00473 0.00579 -0.00586 0.01620 0.01519 0.00678 -0.01143 0.00001 0.00641 -0.00828 0.00240 0.00265 -0.00792 -0.03487 -0.05129 0.17955 -0.01411 0.00583 0.03139 0.00501 -0.03620 -0.08093 -0.11546 -0.05018 0.05837 0.15734 -0.05584 0.00568 -0.03609 0.36917 0.61818 -0.57123 -0.02707 -0.62687 0.06388 0.01382 -0.04210 -0.06021 0.02389 -0.26374 0.17274 0.13576 -0.54667 -0.45208 -0.55892 -0.13637 -0.29159 -0.03052 -0.09896 -0.16843 -0.03700 -0.22603 -0.64934 0.57921 -0.31699 0.30910 -0.12836 -0.36540 -0.57474 -0.48196 -0.44447 -0.02232 0.23464 0.12217 -0.05226 0.12243 0.39285 -0.13493 -0.14222 -0.22293 0.26959 0.26215 -0.21332 -0.21591 -0.95190 0.48879 -0.51644 -0.77621 0.27972 -0.57240 -0.38007 0.28308 -0.28964 -0.55177 -0.12755 -0.14447 -0.32142 0.19351 -0.20827 0.00918 0.36098 0.06438 0.34754 -0.17539 -0.24280 0.30514 0.28791 -0.49690 -0.37295 -0.06378 0.06146 0.23661 -0.45984 0.09513 -0.00084 0.11828 -0.42179 0.18714 -0.32155 -0.01101 -0.37797 0.16161 -0.02782 -0.26453 0.12309 -0.13935 0.03269 0.25855 0.09061 -0.01183 0.01036 0.23524 -0.08291 -0.06739 0.35137 -0.14932 -0.01028 0.15580 -0.03781 0.01479 -0.06692 0.07363 0.08483 -0.03929 0.06415 0.00766 0.33729 -0.04235 0.36768 -0.00937 -0.51300 -0.33993 0.24946 0.17803 0.07204 -0.02146 0.61872 -0.36607 -1.16972 -0.00395 0.85178 -0.06969 -0.03116 -0.00993 -0.06241 0.55165 0.49100 0.06757 0.53012 -0.28218 -0.24814 0.06396 -0.22886 -0.27233 0.12995 -0.22404 0.03285 -0.30436 -0.99305 -0.45699 1.96246 -1.09638 0.82393 0.25354 -0.04752 0.10126 0.07506 0.00496 0.04881 0.96469 0.29887 -0.08936 0.15071 0.04200 0.06296 0.03673 -0.03388 0.10017 -0.37403 0.03651 -0.10580 -0.03923 -0.00669 -0.07790 0.01940 0.00937 0.03982 -0.01836 -0.01488 -0.21416 -0.03812 0.01353 0.10293 -0.05361 -0.01765 0.00167 -0.02272 -0.03267 0.02367 -0.13352 0.01025 0.01125 0.00011 0.01183 -0.00476 -0.00479 -0.00206 -0.00236 -0.00462 -0.02501 0.01784 -0.01319 -0.00329 -0.00694 -0.00015 0.02197 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -6.6311 -1.8483 -1.0115 6.9578 -191.0476 -135.3933 -150.7238 -12.5042 -8.0224 3.0515 -31.9927 23.6616 8.3311 -12.5042 -8.0224 3.0515 -761.5132 -10.9532 31.5167 -17.3124 -121.9204 -41.4095 -61.8206 -2.3550 8.6206 10.9598 -30965.4792 -1528.1421 -783.2485 -700.0237 19.1136 40.9628 -8.2413 210.9621 -4.2189 -4280.3749 -4606.7212 -382.6738 -13.7888 57.2258 19.1933 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.6770999999998 AuxInfo=1/0/N:15,20,12,9,10,17,5,16,18,7,13,11,4,21,23,14,19,8,22,6,3,1,2/E:(4,5)/CRV:6.3,8.3,9.3,11.3,12.3,14.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:52ClO1CCCC3CC3CCC3CC3C3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s3;s3;s6;s8;s11;s13;s14;s14;s16;s17;s18;s19;s19;s2s21;s1s22;s4;s4;s5;s5;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s15;s15;s15;s16;s17;s18;s20;s20;s20;s21;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6869039 0.0474271 0.0455372 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= 269 269 269 269 270 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 20100 NPrTT= 99359 LenC2= 14654 LenP2D= 44696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.12D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 268 268 268 268 269 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1350.98029531414 -1351.08608242073 -0.105787106583 -1351.36749240186 -0.281409981138 -1348.23316038337 3.134332018496 -1351.19689498043 -2.963734597057 -1351.48539244131 -0.288497460882 -1351.51314680588 -0.027754364573 -1351.52170649490 -0.008559689021 -1351.52241807308 -0.000711578176 -1351.52255112073 -0.000133047654 -1351.52255653204 -0.000005411307 -1351.52294204699 -0.000385514952 -1351.52294933497 -0.000007287976 -1351.52294566730 0.000003667671 -1351.52295022660 -0.000004559299 -1351.52295032503 -0.000000098434 -1351.52295032863 -0.000000003603 -1351.52295032904 -0.000000000402 -1351.52295032905 -0.000000000014 -1351.52295032909 -0.000000000039 -1351.52295033 20 1.346822970651e+03 -6.853484114851e+03 2.310646385596e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285054 IEndB= 285054 NGot= 939524096 MDV= 939343595 LenX= 939343595 LenY= 939255538 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.60885826e+00 -7.27176630e-01 -3.97969166e-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 17 8 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 1 1 0.036987821 0.016540564 -0.009903154 0.028799324 0.031508106 0.034430968 -0.011510351 0.002397181 0.000068909 0.002149885 -0.000618657 0.000153440 -0.003355483 -0.001630775 -0.001468066 -0.009353643 0.015039293 -0.006669001 0.000285465 0.002353415 -0.002332021 -0.005781401 -0.020203576 0.000990929 0.004570517 0.000531852 0.001148085 0.003449866 0.000152524 -0.001285283 -0.016916476 0.005801523 0.007490916 -0.004194881 0.003772680 0.007769737 0.043553725 -0.007355399 -0.008017947 -0.018246563 0.031977929 0.011489440 -0.009976478 0.005365553 0.001745052 0.025574943 -0.022556528 -0.007877046 -0.032179363 0.009607988 0.004459445 0.030587115 -0.017106292 -0.007376579 -0.030374232 0.020081045 0.006761832 0.000814761 0.006986997 -0.006378510 0.037187756 -0.026647145 -0.011229218 -0.043394538 -0.013799527 -0.014146054 -0.017910733 -0.013597010 -0.000168360 -0.001629238 0.006284525 -0.004204866 -0.000625304 0.001409946 0.007103138 0.002802052 -0.000302971 -0.006637495 -0.006516731 -0.003457100 -0.000655094 0.003836939 -0.008341412 0.001507087 -0.003364711 -0.003621983 0.007825840 -0.000792402 -0.000817804 0.006390887 0.005845184 0.003869033 -0.000584556 -0.005300749 0.000842630 -0.003265008 0.006138767 0.002378730 0.000454464 0.000599971 -0.005721744 -0.002527641 -0.005952895 0.003707435 -0.001947317 0.001713518 0.010092736 -0.000150787 0.005952186 -0.005334203 -0.002775960 -0.005747516 -0.006730240 0.001170430 0.007633069 0.004455400 -0.001383355 -0.002662811 -0.006740660 -0.002231548 -0.005195831 0.002616790 0.005089890 0.008784667 -0.002787428 -0.000653841 -0.006220817 0.004200340 -0.002056169 0.000295911 -0.008228051 -0.002753926 0.000641841 0.009809663 0.002770299 -0.000660777 -0.007129603 -0.002019154 -0.010086520 0.001735972 -0.000787797 0.000535124 0.001902013 0.006305382 0.007417841 -0.004417069 0.003854211 -0.006920045 -0.006646786 -0.004460584 0.002038978 -0.007693594 0.000689608 -0.003326736 -0.003936305 -0.003723651 0.043553725 0.011853875 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1351.55319018110 -1351.55320898792 -0.000018806814 -1351.55320898702 0.000000000896 -1351.55320902507 -0.000000038047 -1351.55320909037 -0.000000065299 -1351.55320909299 -0.000000002619 -1351.55320909394 -0.000000000952 -1351.55320909402 -0.000000000084 -1351.55320909402 0.000000000005 -1351.55320909 9 1.345439166202e+03 -6.791614058486e+03 2.280414326099e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285054 IEndB= 285054 NGot= 939524096 MDV= 939343595 LenX= 939343595 LenY= 939255538 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 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 -100.677788 -18.744105 -9.984873 -9.952029 -9.939297 -9.933713 -9.922498 -9.922142 -9.919332 -9.915328 -9.914868 -9.912928 -9.911500 -9.911147 -9.909851 -9.904431 -9.903338 -9.896814 -9.894815 -9.894132 -9.889408 -9.885217 -9.885157 -9.156408 -6.982691 -6.968151 -6.968078 -0.937809 -0.781211 -0.769382 -0.762713 -0.753415 -0.720693 -0.716395 -0.696628 -0.670313 -0.660717 -0.634485 -0.624076 -0.619794 -0.616916 -0.612204 -0.578773 -0.548587 -0.525861 -0.511633 -0.494347 -0.486165 -0.464345 -0.451844 -0.442868 -0.429892 -0.425106 -0.418350 -0.412642 -0.406383 -0.401546 -0.386536 -0.384287 -0.383248 -0.382506 -0.374692 -0.371176 -0.364684 -0.360708 -0.358320 -0.355587 -0.349714 -0.342681 -0.336532 -0.334263 -0.329980 -0.321157 -0.320663 -0.319902 -0.314487 -0.311598 -0.307866 -0.305460 -0.303043 -0.284742 -0.278345 -0.270957 -0.263662 -0.246857 -0.241474 -0.240829 -0.213609 -0.194705 -0.177749 -0.117205 -0.066782 -0.022251 -0.011956 0.011023 0.033008 0.039645 0.063550 0.071386 0.081281 0.085979 0.089309 0.093093 0.097730 0.106747 0.109114 0.112840 0.120401 0.122912 0.126603 0.129596 0.134092 0.139123 0.142984 0.143684 0.146585 0.148159 0.152721 0.153773 0.156573 0.164300 0.168897 0.172305 0.173550 0.180921 0.182506 0.185393 0.192158 0.194325 0.195850 0.198613 0.205711 0.212484 0.214509 0.217421 0.224352 0.227667 0.232084 0.238258 0.245827 0.250762 0.253624 0.255216 0.261961 0.271805 0.276759 0.277522 0.277835 0.285252 0.290812 0.296743 0.298376 0.302471 0.313849 0.319136 0.322194 0.326523 0.332652 0.335948 0.341965 0.342706 0.347327 0.356610 0.358300 0.361025 0.363193 0.375037 0.375735 0.381172 0.384479 0.394589 0.400379 0.401626 0.405380 0.408076 0.413344 0.420736 0.425829 0.431974 0.440368 0.449767 0.454601 0.462758 0.465980 0.475496 0.478956 0.486340 0.493414 0.509473 0.516051 0.520671 0.521493 0.531998 0.534246 0.545555 0.560130 0.564365 0.586401 0.594398 0.596203 0.602783 0.611256 0.618063 0.635630 0.645539 0.656780 0.687687 0.702088 0.703328 0.704099 0.727015 0.744076 0.762276 0.785699 0.801581 0.805215 0.866306 0.881684 0.889800 0.891472 0.904941 0.910930 0.914510 0.926764 0.928245 0.942163 0.955264 0.963808 0.965287 0.979231 0.997761 1.001074 1.034671 1.042120 1.054533 1.059468 1.060768 1.071463 1.074864 1.085947 1.088649 1.095931 1.099658 1.110227 1.117779 1.131124 1.135403 1.151954 1.164041 1.186708 1.198072 1.200679 1.207498 1.234316 1.235481 1.263985 1.274291 1.290652 1.297548 1.313972 1.345553 1.356860 1.383528 1.406488 1.417392 1.437340 1.464146 1.472681 1.660235 5.910397 5.923587 5.933679 8.718473 22.331024 22.421577 22.467161 22.507528 22.543346 22.569708 22.581133 22.583692 22.618533 22.626455 22.633038 22.640583 22.643717 22.656716 22.682427 22.704812 22.713716 22.758388 22.772516 22.780973 22.791841 41.544887 217.600126 137.017108 29.117253 15.956700 15.955911 15.956548 15.956106 15.960125 15.954220 15.956317 15.954102 15.954201 15.953145 15.954909 15.953820 15.953778 15.955513 15.956771 15.957644 15.955558 15.957142 15.956277 15.954943 15.956283 21.398437 20.479093 20.498032 20.498245 2.619477 1.381336 1.510344 2.373747 1.563684 1.392860 1.505592 1.560056 1.712715 1.589798 1.421579 1.465069 1.344542 1.659559 1.446158 1.571603 1.508048 1.469710 1.468972 1.241009 1.368602 1.262824 1.293919 1.145992 1.097185 1.173201 1.020848 1.197713 1.207158 1.171426 1.050111 1.060331 1.175338 0.969216 0.926526 1.507297 1.491611 1.174623 1.219847 1.182091 1.118080 1.720372 1.371289 1.435099 1.139575 1.286254 1.546922 1.419969 1.204982 1.241925 1.248822 1.179479 1.139929 1.186991 1.237099 1.320649 1.417451 1.354434 2.396940 2.218797 1.276225 2.353301 1.325101 1.519722 1.591177 1.628422 2.540242 1.606812 1.499197 1.294039 1.119013 1.046149 1.065834 1.136334 1.077492 1.170718 1.109098 1.118382 1.021645 1.050251 1.113134 1.147857 1.222622 1.146546 1.216288 1.089709 1.058618 1.128380 1.072374 1.079285 1.117615 1.043100 1.053437 1.113381 1.172996 1.117521 1.126700 1.255344 1.087043 1.298615 1.290214 1.335354 1.516003 1.379469 1.691255 1.400197 1.388611 1.565042 1.392435 1.343633 1.418953 1.337761 1.367384 1.434731 1.316934 1.470996 1.251115 1.467760 1.165319 1.109810 1.304097 1.508713 1.435116 1.486695 1.484282 1.429045 1.541430 1.448106 1.696207 1.599662 1.736750 1.919090 1.689317 1.601480 1.676798 1.875997 1.584403 2.030249 1.733915 1.861763 2.063006 1.515664 1.775251 1.801312 2.036606 1.872494 1.635340 1.550146 2.352335 2.018865 2.003123 2.323225 2.059147 2.053663 2.117601 1.627528 2.166756 1.992270 1.829294 1.913977 2.222339 2.275074 1.980408 2.103658 2.662506 2.271420 2.176567 2.297947 2.232988 2.856442 2.338563 2.020310 2.236578 2.275664 2.470986 2.156527 2.991292 2.309747 2.079239 2.352817 2.847420 2.281017 2.241626 2.569334 2.459990 2.395806 2.800561 2.075593 2.239384 2.963584 2.932801 2.915155 3.072547 2.913119 2.845415 2.819754 2.982599 3.010341 3.048807 3.097626 2.927737 3.071648 3.150215 2.851537 3.001734 2.955659 2.862587 2.785411 2.641202 2.817444 2.749762 2.692826 2.864647 2.762796 2.766122 2.653509 2.750817 2.831411 2.631248 2.750224 2.625274 2.736298 2.706223 2.953000 2.644782 2.884357 2.711001 2.666315 2.763086 2.751985 2.692933 2.717319 2.821837 2.930181 2.809609 2.829727 3.105430 2.847203 2.792851 2.841409 2.897039 5.130368 16.520377 16.532228 16.561052 34.788948 57.412289 57.413910 57.411090 57.410704 57.408497 57.410567 57.397530 57.392758 57.391697 57.393502 57.396829 57.392525 57.396017 57.398976 57.382123 57.393027 57.399778 57.401779 57.390852 57.394841 57.392693 105.845457 561.772510 1.345439166202D+03 PT11219.900S 2017-07-21T09:47:36.000+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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 0.74382 1.22405 0.97384 1.01176 1.08556 0.91768 1.78930 1.79609 1.80312 0.22838 0.22780 0.22740 0.75292 0.83993 0.92716 0.67352 0.80087 0.95890 1.13249 0.85918 0.97580 0.85721 1.32637 1.01580 1.04639 0.40533 0.27851 0.28402 1.17436 0.81392 0.72165 0.53983 0.85930 0.85956 0.85553 0.00834 -0.03440 -0.03306 1.17427 0.81414 0.72290 0.63718 0.87388 0.87765 0.92075 0.14098 0.08556 0.20955 1.17422 0.81420 0.72217 0.61887 0.90784 0.87724 0.90196 0.20086 0.07887 0.17442 1.17434 0.81377 0.74363 0.46428 0.88718 0.90754 0.81199 -0.09423 -0.09067 0.14650 1.17423 0.81414 0.72526 0.62727 0.88341 0.90595 0.90452 0.09596 0.18966 0.18925 1.17442 0.81385 0.74895 0.42558 0.87140 0.90008 0.78980 0.00969 -0.03746 0.10995 1.17424 0.81421 0.72555 0.71350 0.92315 0.87854 0.91425 0.24350 0.16826 0.23385 1.17424 0.81421 0.72619 0.70102 0.92370 0.92522 0.86669 0.22931 0.25970 0.14590 1.17432 0.81377 0.75082 0.56160 0.93638 0.93169 0.77080 0.00742 0.16505 0.24530 1.17417 0.81424 0.72411 0.72934 0.91935 0.91544 0.91225 0.19591 0.23481 0.22502 1.17436 0.81381 0.75302 0.54402 0.92359 0.91705 0.79227 0.04630 0.12923 0.23637 1.17441 0.81384 0.75908 0.37825 0.93720 0.88458 0.75862 -0.07616 -0.20796 0.15748 1.17414 0.81425 0.72239 0.74147 0.94174 0.88793 0.92397 0.25934 0.17592 0.21339 1.17435 0.81390 0.75128 0.54537 0.92536 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0.13968 -0.15619 -0.50844 0.08004 0.05155 0.13034 0.58747 0.13035 -1.43317 0.24981 -0.37814 0.16530 -0.08229 -0.03424 0.22439 0.13711 -0.09055 0.44457 -0.23331 -0.11674 -0.04641 -0.05506 -0.10028 0.05690 -1.52331 -0.74857 -0.33559 -0.25708 0.95712 -1.02873 -0.34096 -0.37392 -0.08656 0.02971 0.00701 -0.05463 -0.01151 -0.00826 -0.01223 0.15640 0.67556 0.15799 -0.26610 -0.67258 -0.27383 -0.09800 -0.02713 -0.22230 0.09297 0.05762 -0.12711 -0.17629 -0.00106 0.03104 -0.00559 0.00209 0.04054 -0.03197 -0.16340 0.00300 0.05668 0.01420 -0.05336 -0.02467 0.00477 -0.04208 -0.07269 0.04893 -0.07367 -0.07983 0.00504 -0.00060 0.00054 -0.00384 0.00316 0.00017 0.00060 0.00244 -0.00522 -0.00715 0.01198 -0.00235 -0.00239 -0.00513 0.00391 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 0.74383 1.22403 0.97415 1.01172 1.08642 0.92038 1.78111 1.80294 1.80328 0.22936 0.22761 0.22781 0.64440 0.92254 0.92439 0.55041 0.97306 0.98845 1.13255 0.85914 0.97779 0.86964 1.28021 1.09970 0.98121 0.39512 0.27091 0.35465 1.17439 0.81392 0.72120 0.55007 0.85373 0.85369 0.85135 0.02558 -0.02126 -0.02242 1.17431 0.81416 0.72170 0.65149 0.87042 0.87142 0.91360 0.14335 0.08964 0.19104 1.17427 0.81422 0.72139 0.63463 0.90354 0.86719 0.89346 0.19707 0.08575 0.16077 1.17440 0.81382 0.74364 0.47848 0.87843 0.89894 0.79975 -0.08867 -0.13796 0.17428 1.17427 0.81416 0.72339 0.65157 0.87751 0.89861 0.89631 0.09664 0.18504 0.18879 1.17446 0.81388 0.74992 0.45718 0.86649 0.89568 0.77332 -0.01246 -0.04484 0.12526 1.17427 0.81423 0.72455 0.71994 0.91695 0.87849 0.90260 0.23338 0.17932 0.21824 1.17428 0.81423 0.72482 0.70965 0.91855 0.91410 0.86516 0.23012 0.24889 0.14752 1.17439 0.81380 0.74926 0.59752 0.92359 0.92832 0.74846 -0.00711 0.15491 0.25603 1.17420 0.81426 0.72169 0.75002 0.91298 0.91171 0.90470 0.19825 0.23465 0.21897 1.17439 0.81386 0.75108 0.57605 0.91840 0.91344 0.77846 0.03616 0.13135 0.24365 1.17446 0.81390 0.76023 0.39792 0.92636 0.88115 0.74485 -0.05534 -0.20741 0.16535 1.17417 0.81428 0.72110 0.74575 0.93837 0.87791 0.92121 0.25823 0.16842 0.21184 1.17439 0.81394 0.75165 0.56475 0.91777 0.90950 0.78277 0.03206 0.15170 0.25520 1.17442 0.81391 0.75885 0.52617 0.92725 0.92297 0.74957 0.01855 0.09814 0.22515 1.17440 0.81395 0.75369 0.56121 0.91425 0.91027 0.78168 0.02865 0.14250 0.24699 1.17453 0.81388 0.76805 0.38561 0.92122 0.89865 0.71277 -0.07479 -0.19492 0.14698 1.17415 0.81427 0.72023 0.75403 0.97534 0.86051 0.91001 0.28898 0.15728 0.18996 1.17436 0.81398 0.74565 0.58381 0.89831 0.90895 0.81162 0.04793 0.14700 0.28944 1.17461 0.81388 0.78592 0.32827 0.91355 0.84738 0.70667 0.04325 0.00749 0.15177 1.17441 0.81401 0.72660 0.84669 0.71427 0.93328 0.96366 0.09109 0.19871 0.24177 0.51497 0.28190 0.51392 0.28576 0.51433 0.27795 0.51455 0.27710 0.51168 0.26885 0.50962 0.27066 0.51058 0.26309 0.51359 0.28139 0.51067 0.26777 0.51180 0.25958 0.51218 0.26362 0.51162 0.27576 0.51904 0.25627 0.50733 0.26899 0.51005 0.26247 0.50986 0.23095 0.51765 0.24372 0.50672 0.25508 0.51391 0.25550 0.50689 0.25949 0.51514 0.26821 0.51802 0.24567 0.51530 0.26389 0.50636 0.26634 0.50665 0.26740 0.50147 0.18750 0.51447 0.28411 0.50571 0.21932 0.50610 0.21983 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 Cl O 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 H H -0.035907 -0.220927 0.199745 -0.441125 -0.452309 0.264892 -0.506296 0.201105 -0.761964 -0.747317 -0.339156 -0.841438 -0.336856 0.398525 -0.831275 -0.353708 -0.214970 -0.327582 0.448035 -0.844757 -0.421047 0.227209 -0.704502 0.203128 0.200313 0.207715 0.208345 0.219472 0.219715 0.226330 0.205012 0.221558 0.228629 0.224196 0.212617 0.224688 0.223683 0.227475 0.259195 0.238636 0.238203 0.230593 0.233620 0.216653 0.236311 0.220810 0.227301 0.225942 0.311023 0.201424 0.274971 0.274068 0.00000 -3.89573349e+00 -6.41305869e-01 -2.15909730e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.9020 -1.6300 -0.0055 10.0352 -217.5071 -136.3273 -149.7616 -8.8759 -1.0158 2.7391 -49.6418 31.5380 18.1037 -8.8759 -1.0158 2.7391 -1107.2555 18.5234 27.7456 -54.2794 -72.5782 8.2219 -51.1620 6.2241 10.3709 9.8546 -34789.6798 -1837.5804 -621.8193 140.1044 286.4321 387.5881 -53.8784 125.6160 -41.2441 -4711.7654 -4601.4375 -408.2288 -43.4379 42.5131 128.3799 0 -1351.5532091 4.83E-9 1.533E-5 -36.9074307,23.447747,13.4596837,-6.5989897,-0.7552556,2.0364575 C01 [X(C21H29Cl1O1)] -3.8957335 -0.6413059 -0.0021591 @ -0.000002533 0.000004269 -0.000003050 -0.000006568 -0.000007547 0.000008245 0.000002594 -0.000000925 0.000008868 -0.000001213 0.000009136 -0.000003015 -0.000001082 -0.000006022 0.000003460 0.000054302 0.000040911 0.000018994 0.000005516 0.000005726 -0.000006845 -0.000023251 -0.000027258 -0.000007648 -0.000007929 -0.000003678 0.000003057 0.000001245 0.000007404 -0.000001652 -0.000040685 -0.000037571 -0.000024851 -0.000010765 -0.000006205 -0.000017569 0.000008547 -0.000004097 0.000024563 -0.000054838 -0.000006380 0.000004244 0.000010174 -0.000007637 0.000007093 0.000049819 -0.000003341 -0.000012225 -0.000015728 -0.000011237 0.000000827 0.000022226 0.000006417 0.000001390 -0.000047941 0.000018573 -0.000006599 -0.000001737 0.000011191 -0.000046862 0.000051369 -0.000007085 0.000015829 -0.000045256 0.000012816 -0.000009702 0.000017287 -0.000029501 -0.000008900 -0.000002121 -0.000004652 0.000005356 0.000002902 -0.000003604 -0.000008677 -0.000004956 0.000000362 0.000003547 0.000009033 0.000001481 -0.000008320 -0.000002360 0.000003505 -0.000008217 0.000003064 -0.000003892 -0.000010206 0.000000949 -0.000003938 -0.000001741 -0.000007642 -0.000005667 0.000004239 0.000004091 -0.000005224 0.000006157 -0.000006511 0.000003313 0.000004136 -0.000000910 0.000014480 0.000003970 0.000005040 0.000003290 0.000004995 0.000001637 -0.000005456 -0.000005256 0.000003203 0.000001602 -0.000006245 0.000011031 0.000000044 -0.000013728 -0.000004271 -0.000005941 0.000000157 0.000013538 0.000013695 0.000003476 0.000001355 -0.000002492 -0.000003009 -0.000023172 0.000002050 0.000015593 0.000006245 0.000004048 0.000006214 -0.000004874 0.000012270 0.000002284 -0.000000962 -0.000016114 -0.000000625 -0.000000786 0.000010571 -0.000000538 0.000003272 -0.000015676 0.000021643 0.000019372 0.000002312 0.000019020 -0.000003518 -0.000000197 0.000025927 -0.000001339 0.000014458 0.000001693 0.000003979 0.000010759 -0.000012346 0.000011156 0.000016654 0.000002847 303.6770999999998 AuxInfo=1/0/N:15,20,12,9,10,17,5,16,18,7,13,11,4,21,23,14,19,8,22,6,3,1,2/E:(4,5)/CRV:6.3,8.3,9.3,11.3,12.3,14.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:52ClO1CCCC3CC3CCC3CC3C3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s3;s3;s6;s8;s11;s13;s14;s14;s16;s17;s18;s19;s19;s2s21;s1s22;s4;s4;s5;s5;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s15;s15;s15;s16;s17;s18;s20;s20;s20;s21;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000145966 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C21H29ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 303.6770999999998 0 1 AuxInfo=1/0/N:15,20,12,9,10,17,5,16,18,7,13,11,4,21,23,14,19,8,22,6,3,1,2/E:(4,5)/CRV:6.3,8.3,9.3,11.3,12.3,14.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:52ClO1CCCC3CC3CCC3CC3C3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s3;s3;s6;s8;s11;s13;s14;s14;s16;s17;s18;s19;s19;s2s21;s1s22;s4;s4;s5;s5;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s15;s15;s15;s16;s17;s18;s20;s20;s20;s21;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31913.inp" -scrdir="/scratch/" chk=000145966-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 000145966 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 35 16 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 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 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 (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| 0.000285 0.000059 0.105905 0.023939 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.017242e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1814.2073366912 296 680 296 90 90 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 52 52 52 1.00e+00 60 F C21H29ClO 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 0 303.6770999999998 AuxInfo=1/0/N:15,20,12,9,10,17,5,16,18,7,13,11,4,21,23,14,19,8,22,6,3,1,2/E:(4,5)/CRV:6.3,8.3,9.3,11.3,12.3,14.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:52ClO1CCCC3CC3CCC3CC3C3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s3;s3;s6;s8;s11;s13;s14;s14;s16;s17;s18;s19;s19;s2s21;s1s22;s4;s4;s5;s5;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s15;s15;s15;s16;s17;s18;s20;s20;s20;s21;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6869039 0.0474271 0.0455372 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= 20100 NPrTT= 99359 LenC2= 14654 LenP2D= 44696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.12D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 268 268 268 268 268 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1351.05038073038 -1351.11749569268 -0.067114962300 -1351.34780028452 -0.230304591836 -1348.35172208331 2.996078201204 -1351.31249079569 -2.960768712373 -1351.47698341031 -0.164492614623 -1351.54054846728 -0.063565056969 -1351.55081004881 -0.010261581528 -1351.55219219198 -0.001382143176 -1351.55294993012 -0.000757738134 -1351.55296560835 -0.000015678236 -1351.55297244222 -0.000006833870 -1351.55320181096 -0.000229368738 -1351.55320797426 -0.000006163305 -1351.55319944594 0.000008528323 -1351.55320850520 -0.000009059260 -1351.55320892643 -0.000000421231 -1351.55320893148 -0.000000005053 -1351.55320893184 -0.000000000360 -1351.55320893189 -0.000000000045 -1351.55320893190 -0.000000000008 -1351.55320893 21 1.345439270014e+03 -6.791614341758e+03 2.280414526121e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285550 IEndB= 285550 NGot= 939524096 MDV= 939343099 LenX= 939343099 LenY= 939255042 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523276 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= 610000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 6.53D+03 7.88D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 1.90D+03 8.12D+00. 156 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 5.85D+00 4.14D-01. 156 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 2.46D-03 3.86D-03. 77 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 2.46D-07 4.60D-05. 4 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 1.98D-11 5.33D-07. 1 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 3.23D-15 4.32D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 706 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 396.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 801.313 -8.439 235.739 16.834 1.268 152.714 1882.565 16.760 438.338 88.034 6.536 254.161 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6271.200S 2017-07-21T10:14:02.000+02:00 -100.67779 -18.74410 -9.98487 -9.95203 -9.93929 -9.93370 -9.92250 -9.92214 -9.91934 -9.91531 -9.91487 -9.91293 -9.91151 -9.91114 -9.90984 -9.90443 -9.90334 -9.89681 -9.89482 -9.89413 -9.88940 -9.88521 -9.88515 -9.15641 -6.98269 -6.96815 -6.96808 -0.93781 -0.78121 -0.76938 -0.76271 -0.75341 -0.72069 -0.71639 -0.69663 -0.67031 -0.66072 -0.63448 -0.62408 -0.61978 -0.61692 -0.61220 -0.57877 -0.54858 -0.52586 -0.51163 -0.49435 -0.48616 -0.46434 -0.45184 -0.44287 -0.42989 -0.42510 -0.41835 -0.41264 -0.40638 -0.40155 -0.38653 -0.38428 -0.38324 -0.38251 -0.37469 -0.37117 -0.36468 -0.36071 -0.35832 -0.35559 -0.34971 -0.34268 -0.33653 -0.33426 -0.32998 -0.32116 -0.32066 -0.31990 -0.31449 -0.31160 -0.30786 -0.30546 -0.30304 -0.28474 -0.27834 -0.27096 -0.26366 -0.24685 -0.24148 -0.24083 -0.21361 -0.19470 -0.17775 -0.11720 -0.06678 -0.02225 -0.01195 0.01102 0.03301 0.03966 0.06355 0.07139 0.08128 0.08599 0.08931 0.09310 0.09773 0.10675 0.10912 0.11285 0.12040 0.12291 0.12662 0.12961 0.13410 0.13912 0.14300 0.14369 0.14658 0.14816 0.15272 0.15377 0.15656 0.16429 0.16890 0.17234 0.17356 0.18092 0.18251 0.18540 0.19216 0.19433 0.19586 0.19861 0.20573 0.21249 0.21451 0.21743 0.22435 0.22766 0.23209 0.23828 0.24585 0.25078 0.25366 0.25525 0.26197 0.27181 0.27677 0.27754 0.27785 0.28529 0.29082 0.29678 0.29841 0.30248 0.31385 0.31914 0.32220 0.32655 0.33266 0.33596 0.34199 0.34273 0.34733 0.35661 0.35831 0.36103 0.36321 0.37504 0.37573 0.38116 0.38449 0.39460 0.40038 0.40163 0.40539 0.40806 0.41335 0.42073 0.42584 0.43198 0.44038 0.44979 0.45462 0.46278 0.46600 0.47552 0.47894 0.48632 0.49343 0.50948 0.51604 0.52069 0.52151 0.53200 0.53424 0.54556 0.56013 0.56437 0.58639 0.59443 0.59622 0.60279 0.61123 0.61805 0.63562 0.64553 0.65678 0.68769 0.70209 0.70331 0.70411 0.72700 0.74405 0.76228 0.78570 0.80159 0.80522 0.86631 0.88168 0.88981 0.89148 0.90495 0.91093 0.91451 0.92676 0.92824 0.94217 0.95529 0.96384 0.96532 0.97924 0.99777 1.00108 1.03467 1.04212 1.05453 1.05949 1.06080 1.07147 1.07486 1.08596 1.08866 1.09595 1.09965 1.11022 1.11777 1.13112 1.13541 1.15196 1.16404 1.18670 1.19807 1.20069 1.20749 1.23433 1.23549 1.26399 1.27429 1.29064 1.29755 1.31401 1.34555 1.35692 1.38357 1.40650 1.41739 1.43736 1.46414 1.47272 1.66024 5.91040 5.92357 5.93367 8.71847 22.33103 22.42158 22.46717 22.50753 22.54335 22.56971 22.58113 22.58369 22.61853 22.62646 22.63304 22.64059 22.64372 22.65672 22.68242 22.70481 22.71372 22.75839 22.77252 22.78097 22.79185 41.54489 217.60012 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 Cl O 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 H H -0.035906 -0.220964 0.199967 -0.441091 -0.452365 0.264656 -0.506037 0.200972 -0.761859 -0.747368 -0.339284 -0.841452 -0.336637 0.398511 -0.831365 -0.353637 -0.215047 -0.327527 0.448081 -0.844742 -0.421039 0.227264 -0.704454 0.203117 0.200289 0.207712 0.208336 0.219417 0.219678 0.226305 0.205002 0.221531 0.228639 0.224198 0.212640 0.224714 0.223679 0.227467 0.259198 0.238591 0.238218 0.230612 0.233638 0.216620 0.236318 0.220804 0.227294 0.225923 0.310987 0.201388 0.274958 0.274053 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 Cl O C C C C C C C C C C C C C C C C C C C C C -0.035906 -0.220964 0.199967 -0.037684 -0.036318 0.264656 -0.066942 0.200972 -0.109021 -0.081892 -0.114570 -0.131109 -0.098046 0.398511 -0.128897 -0.137017 0.021271 -0.106722 0.448081 -0.080539 -0.219651 0.227264 -0.155443 0.00000 -3.87406990e+00 7.60099012e-01 -1.76621665e-02 8.01312559e+02 -8.43873661e+00 2.35739074e+02 1.68342201e+01 1.26799781e+00 1.52713559e+02 -9.0523 -0.0012 -0.0010 0.0006 2.0726 3.2940 15.9433 24.6986 28.0113 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.8442 24.6075 27.9181 30.5625 49.9518 51.6247 62.5772 73.8230 98.8945 115.4215 121.5296 125.8473 134.8909 142.8822 151.4521 189.5091 194.8472 220.5322 223.9197 246.1428 253.6441 261.4681 264.8372 284.8013 292.6723 299.7920 308.4522 341.0287 342.1868 361.0308 367.9440 393.3944 410.7497 419.1062 461.6028 473.6132 493.1830 520.6904 531.7761 560.5217 565.0311 566.5155 597.6719 651.5551 689.1135 715.8496 732.4525 789.9399 825.2192 833.4544 844.1726 857.0755 864.7355 880.6342 888.8673 900.8723 908.6718 919.0273 920.0609 925.6813 939.0682 962.9343 976.5517 981.2468 988.9172 1004.3460 1009.5950 1026.3718 1034.6144 1036.6448 1044.3263 1045.7364 1082.6600 1097.5371 1122.9517 1134.9178 1140.5668 1171.9903 1193.0846 1196.9631 1201.8297 1211.0310 1218.2633 1249.1210 1262.7598 1265.1737 1274.6055 1288.9034 1300.5753 1318.4907 1334.1761 1340.6087 1342.8114 1356.5877 1373.6709 1383.7862 1386.2666 1391.5845 1394.3091 1401.3455 1406.2158 1414.8968 1445.6442 1455.4534 1456.9253 1463.8179 1466.1739 1469.6906 1470.8622 1472.7150 1474.3613 1474.7257 1485.2446 1488.6507 1496.6741 1541.9694 1558.4042 1584.0085 1604.5963 1614.7938 1622.0008 2936.7478 2956.4601 2964.9443 2969.8534 2973.9293 2978.3472 2980.5591 2981.2946 2995.8741 3024.0159 3024.5322 3026.9355 3047.3056 3052.4536 3053.1242 3062.7207 3067.2142 3072.3041 3075.9952 3076.5609 3077.7345 3083.9334 3089.8823 3098.4813 3104.9334 3109.1991 3117.7908 3125.2457 3127.1979 5.5600 4.3335 4.8212 3.9802 3.4503 2.9109 4.7202 3.5441 3.5408 3.0490 1.0863 2.7230 3.1765 3.2055 1.2585 2.3438 2.2413 2.9342 1.4282 1.8488 1.1589 2.0550 2.0133 2.1870 4.6709 3.8347 2.6233 2.7801 2.6347 2.5987 2.0204 2.6893 3.9598 2.8723 3.4851 3.2749 2.8654 3.0833 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