Gaussian 09 GINC-KIMIK2031 CBGUSER 000218488 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 320.21429999999975 0 1 AuxInfo=1/0/N:25,24,18,13,23,22,19,21,9,10,7,8,14,15,20,12,16,17,11,6,5,2,4,3,1/E:(9,10)(11,12)/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:51OO1OONNCCCCC3C3CC3C3C3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s2s5;s1s11;s6;s12;s14;s1s15;s3s16;s14;s15;s4s17;s19s20;s3;s4;s22;s23;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s18;s18;s18;s19;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11563.inp" -scrdir="/scratch/" chk=000218488.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000218488 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 13 14 14 15 15 16 17 18 18 18 19 19 20 21 22 22 22 23 23 23 24 24 24 25 25 25 12 16 11 17 22 20 23 7 8 11 9 10 13 9 26 27 10 28 29 30 31 32 33 12 14 34 35 36 15 18 16 19 17 20 37 38 39 21 40 21 41 24 42 43 25 44 45 46 47 48 49 50 51 1.4246 1.3916 1.2295 1.3718 1.47 1.3774 1.4659 1.4922 1.4845 1.3993 1.5017 1.5015 1.4934 1.5427 1.1153 1.1129 1.5422 1.116 1.1139 1.1114 1.1114 1.1114 1.1112 1.4791 1.375 1.0999 1.102 1.102 1.4546 1.4727 1.4219 1.3997 1.4069 1.4141 1.0994 1.1093 1.1 1.3894 1.0883 1.4155 1.0866 1.5155 1.1017 1.1059 1.5159 1.1032 1.1036 1.0953 1.0994 1.0982 1.0965 1.0995 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 17 20 7 7 8 9 9 10 5 5 5 9 9 26 5 5 5 10 10 28 6 6 6 7 7 30 6 6 6 8 8 32 2 2 5 1 1 11 6 6 6 34 34 35 12 12 15 14 14 16 1 1 15 3 3 16 14 14 14 37 37 38 15 15 21 4 4 17 19 19 20 3 3 3 24 24 42 4 4 4 25 25 44 22 22 22 46 46 47 23 23 23 49 49 50 1 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 16 22 23 8 11 11 10 13 13 9 26 27 26 27 27 10 28 29 28 29 29 7 30 31 30 31 31 8 32 33 32 33 33 5 12 12 11 14 14 34 35 36 35 36 36 15 18 18 16 19 19 15 17 17 16 20 20 37 38 39 38 39 39 21 40 40 17 21 21 20 41 41 24 42 43 42 43 43 25 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 104.8207 116.825 118.2518 111.6408 117.4739 124.831 110.5806 110.1882 110.2452 110.8132 109.7403 107.7713 110.2661 110.503 107.6614 110.7897 107.399 111.4882 109.9776 110.5214 106.5222 109.775 107.8761 113.1741 109.0873 109.7933 107.0136 109.1042 113.5079 108.0654 109.8959 109.2274 106.9374 119.44 119.4106 120.8153 117.6783 111.8519 130.409 115.0733 108.9594 108.9219 108.3518 108.3635 106.8657 106.5097 127.4222 126.0681 105.7379 134.8073 119.4533 111.074 125.7615 123.1633 115.9297 128.3471 115.6309 111.792 111.2332 111.598 106.9926 107.6678 107.3095 118.7683 120.193 121.0387 114.3342 123.9529 121.7129 121.2675 119.0657 119.6627 102.8281 109.05 107.3439 113.4582 113.3654 110.2884 102.8631 108.5804 108.2287 112.9577 112.7851 110.94 111.3392 111.0304 111.3832 108.07 108.2407 106.584 111.2467 111.2404 111.5404 107.8693 107.9764 106.7626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 12 12 22 22 17 17 17 23 23 20 20 20 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 2 2 5 5 1 1 11 11 12 12 18 18 12 12 12 15 15 15 14 14 19 19 14 14 16 16 1 1 15 15 3 3 16 16 15 15 40 40 4 4 17 17 3 3 3 42 42 42 43 43 43 4 4 4 44 44 44 45 45 45 1 1 1 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 12 12 16 16 17 17 22 22 22 20 20 23 23 23 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 18 18 16 16 16 16 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 11 14 15 17 16 20 24 42 43 17 21 25 44 45 9 26 27 9 26 27 10 28 29 10 28 29 2 12 2 12 7 30 31 7 30 31 8 32 33 8 32 33 34 35 36 34 35 36 6 30 31 6 30 31 6 30 31 6 32 33 6 32 33 6 32 33 1 14 1 14 15 18 15 18 16 19 16 19 37 38 39 37 38 39 1 17 1 17 21 40 21 40 3 20 3 20 4 21 4 21 20 41 20 41 19 41 19 41 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 178.0902 0.6306 -0.1947 179.4281 158.7204 -24.9544 -168.2387 -47.5379 71.9441 173.8053 -6.1557 -177.4787 -57.5545 62.9544 -55.7185 -177.7311 65.3004 98.2931 -23.7195 -140.688 56.7604 -63.368 -179.7048 -94.9697 144.9018 28.5651 18.0735 -168.6022 168.3245 -18.3512 -58.7846 -177.5411 64.263 179.0823 60.3258 -57.8701 59.4433 -63.4724 178.1 -178.457 58.6273 -59.8003 61.2565 -60.6325 -176.8679 -61.0746 177.0365 60.801 56.1764 174.1836 -68.8418 177.881 -64.1118 52.8628 -63.2139 54.7933 171.7679 -58.0152 67.0336 -175.9435 60.5622 -174.389 -57.3661 177.8957 -57.0555 59.9675 -154.0842 22.8187 32.5896 -150.5076 -0.8 179.1869 -177.845 2.1418 0.6389 -179.8336 -179.3482 0.1793 -130.6543 -11.116 108.694 49.3301 168.8684 -71.3216 -0.269 -179.9034 -179.884 0.4816 -179.705 0.3435 -0.2273 179.8213 -2.9357 -179.7396 176.6439 -0.1601 3.3016 -176.7365 179.636 -0.4021 -0.3225 -179.5905 179.6286 0.3605 -179.3814 -0.1176 0.6604 179.9242 -175.5645 -55.102 63.5141 66.808 -172.7295 -54.1134 -60.0065 60.456 179.0721 -177.4468 -57.1589 61.9246 65.7015 -174.0106 -54.9271 -61.0912 59.1967 178.2802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 285 306 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 51 51 51 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= 20503 NPrTT= 103888 LenC2= 17035 LenP2D= 51731. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 2.83D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 285 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00193 0.00266 0.00400 0.00459 0.00494 0.00561 0.00715 0.00903 0.00966 0.01095 0.01227 0.01502 0.01654 0.01683 0.01759 0.01824 0.01854 0.01949 0.01982 0.02003 0.02068 0.02102 0.02124 0.02170 0.02320 0.02615 0.02712 0.04080 0.04490 0.04632 0.05288 0.05454 0.05521 0.05571 0.05679 0.05688 0.05716 0.05739 0.05788 0.05821 0.05896 0.06025 0.06174 0.06847 0.07285 0.07383 0.07536 0.07756 0.08692 0.08836 0.08895 0.08937 0.08959 0.09781 0.11028 0.11091 0.12589 0.13457 0.13705 0.14759 0.15475 0.15732 0.15941 0.15984 0.16000 0.16001 0.16002 0.16003 0.16010 0.16015 0.16028 0.16059 0.16082 0.16102 0.16676 0.17700 0.21996 0.22075 0.22509 0.22629 0.23843 0.24500 0.24620 0.24690 0.24903 0.25005 0.25104 0.25310 0.25373 0.26102 0.27089 0.28143 0.28914 0.30587 0.30767 0.30810 0.31203 0.31967 0.32030 0.32239 0.32342 0.32361 0.32448 0.32449 0.32470 0.32651 0.32865 0.33011 0.33154 0.33307 0.33350 0.33412 0.33469 0.33488 0.33565 0.33642 0.33687 0.33741 0.33764 0.33789 0.33881 0.33903 0.34093 0.34221 0.34628 0.35000 0.35086 0.35539 0.35705 0.36268 0.36851 0.38011 0.39279 0.40982 0.42736 0.43022 0.44174 0.44330 0.45841 0.46913 0.47578 0.49946 0.54489 0.63682 0.71986 0.86282 RFO step: Lambda=-7.95171216D-08. 1 2 3 0.00129483 0.00000206 0.00000000 0.00000158 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 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 2.72487 2.64929 2.42475 2.64452 2.82271 2.65831 2.79171 2.79680 2.79872 2.62757 2.80295 2.80317 2.78710 2.91103 2.08134 2.09461 2.91208 2.09612 2.07236 2.09047 2.11781 2.11654 2.09020 2.80668 2.62995 2.11622 2.08819 2.08804 2.75423 2.84095 2.68836 2.67352 2.65737 2.70060 2.09177 2.07791 2.09149 2.66168 2.06787 2.69845 2.06657 2.88314 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2.07781 2.18480 2.01767 1.92827 1.93277 1.93317 1.88230 1.87168 1.91398 2.06966 2.11408 2.09944 2.01489 2.15715 2.11108 2.12212 2.07512 2.08589 1.85243 1.89320 1.90225 1.94793 1.95893 1.90693 1.86346 1.91102 1.90674 1.94078 1.94316 1.89817 1.92162 1.92761 1.93320 1.89263 1.89616 1.89168 1.91922 1.93155 1.93353 1.89378 1.89185 1.89289 3.09258 0.01334 -0.00549 3.12996 2.20869 -1.01857 -3.04411 -0.94875 1.12583 -3.06801 0.06072 3.10876 -1.07160 1.00546 -0.98068 -3.10872 1.11062 2.25547 0.12744 -1.93641 0.98214 -1.08575 3.10629 -2.26541 1.94988 -0.14126 0.09798 -3.04037 -2.93216 0.21268 -1.00995 -3.09987 1.10906 3.05604 0.96611 -1.10814 1.00609 -1.11219 3.09210 -3.06022 1.10468 -0.97421 1.09623 -1.01186 -3.07893 -1.10697 3.06812 1.00105 0.97982 3.06519 -1.16909 3.07112 -1.12669 0.92222 -1.11077 0.97460 3.02352 -0.97731 1.17405 -3.05947 1.08537 -3.04647 -0.99680 -3.10962 -0.95826 1.09141 -2.69814 0.36781 0.44030 -2.77694 -0.01559 3.13316 -3.08685 0.06190 0.01175 -3.14080 -3.13673 -0.00610 -2.07652 0.00782 2.13527 1.07348 -3.12536 -0.99791 -0.00373 -3.13923 -3.13639 0.01129 -3.13462 0.00464 -0.00498 3.13428 -0.07498 -3.13895 3.05961 -0.00436 0.06203 -3.06707 3.12059 -0.00851 -0.00750 -3.13840 3.13640 0.00551 -3.11333 0.01750 0.01472 -3.13764 -3.14071 -1.05106 1.04487 1.08310 -3.11044 -1.01451 -1.06436 1.02529 3.12121 -3.13339 -1.04135 1.05890 1.06614 -3.12501 -1.02477 -1.05357 1.03847 3.13872 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000012 0.007857 0.001295 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.941209e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 13 14 14 15 15 16 17 18 18 18 19 19 20 21 22 22 22 23 23 23 24 24 24 25 25 25 12 16 11 17 22 20 23 7 8 11 9 10 13 9 26 27 10 28 29 30 31 32 33 12 14 34 35 36 15 18 16 19 17 20 37 38 39 21 40 21 41 24 42 43 25 44 45 46 47 48 49 50 51 1.4419 1.4019 1.2831 1.3994 1.4937 1.4067 1.4773 1.48 1.481 1.3905 1.4833 1.4834 1.4749 1.5404 1.1014 1.1084 1.541 1.1092 1.0966 1.1062 1.1207 1.12 1.1061 1.4852 1.3917 1.1199 1.105 1.1049 1.4575 1.5034 1.4226 1.4148 1.4062 1.4291 1.1069 1.0996 1.1068 1.4085 1.0943 1.428 1.0936 1.5257 1.1086 1.1038 1.5264 1.1093 1.1089 1.1056 1.1036 1.1037 1.1052 1.1032 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 17 20 7 7 8 9 9 10 5 5 5 9 9 26 5 5 5 10 10 28 6 6 6 7 7 30 6 6 6 8 8 32 2 2 5 1 1 11 6 6 6 34 34 35 12 12 15 14 14 16 1 1 15 3 3 16 14 14 14 37 37 38 15 15 21 4 4 17 19 19 20 3 3 3 24 24 42 4 4 4 25 25 44 22 22 22 46 46 47 23 23 23 49 49 50 1 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 16 22 23 8 11 11 10 13 13 9 26 27 26 27 27 10 28 29 28 29 29 7 30 31 30 31 31 8 32 33 32 33 33 5 12 12 11 14 14 34 35 36 35 36 36 15 18 18 16 19 19 15 17 17 16 20 20 37 38 39 38 39 39 21 40 40 17 21 21 20 41 41 24 42 43 42 43 43 25 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 105.6744 117.4966 118.0065 112.6626 118.6504 128.4234 110.996 112.4595 112.4929 109.7752 108.1016 109.2295 111.5864 109.3023 108.8055 110.0491 108.1219 110.7009 108.6113 109.9181 109.3902 110.6818 108.6445 111.7192 109.084 108.7999 107.837 110.4211 111.9836 108.6539 108.7697 109.0233 107.9165 121.2083 118.2563 120.5351 119.5977 110.7347 129.5512 113.4116 109.6648 109.6596 107.9732 107.973 108.0015 106.4845 128.2065 125.3077 106.9141 134.3865 118.6968 110.1854 125.2519 124.5618 119.0689 125.1526 115.6126 110.4772 110.7391 110.7624 107.8584 107.2373 109.6596 118.5832 121.1272 120.2895 115.4392 123.6044 120.9523 121.5873 118.8994 119.5106 106.1418 108.4709 108.9828 111.6054 112.2447 109.2596 106.7682 109.4905 109.2458 111.1968 111.3407 108.7585 110.0992 110.4581 110.7507 108.4419 108.6406 108.3855 109.9603 110.6723 110.7792 108.5093 108.3949 108.4554 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 16 12 12 22 22 17 17 17 23 23 20 20 20 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 2 2 5 5 1 1 11 11 12 12 18 18 12 12 12 15 15 15 14 14 19 19 14 14 16 16 1 1 15 15 3 3 16 16 15 15 40 40 4 4 17 17 3 3 3 42 42 42 43 43 43 4 4 4 44 44 44 45 45 1 1 1 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 12 12 16 16 17 17 22 22 22 20 20 23 23 23 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 18 18 16 16 16 16 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 11 14 15 17 16 20 24 42 43 17 21 25 44 45 9 26 27 9 26 27 10 28 29 10 28 29 2 12 2 12 7 30 31 7 30 31 8 32 33 8 32 33 34 35 36 34 35 36 6 30 31 6 30 31 6 30 31 6 32 33 6 32 33 6 32 33 1 14 1 14 15 18 15 18 16 19 16 19 37 38 39 37 38 39 1 17 1 17 21 40 21 40 3 20 3 20 4 21 4 21 20 41 20 41 19 41 19 41 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 177.1892 0.743 -0.3113 179.3449 126.4239 -58.4727 -174.4084 -54.3541 64.5056 -175.6865 3.588 178.0527 -61.468 57.5373 -56.1814 -178.1086 63.649 129.2217 7.2945 -110.9479 56.2675 -62.2157 177.9754 -129.787 111.7298 -8.0791 5.591 -174.2073 -168.0412 12.1605 -57.8661 -177.6153 63.5439 175.1163 55.3672 -63.4736 57.6473 -63.723 177.171 -175.3535 63.2762 -55.8298 62.8034 -57.981 -176.4162 -63.4106 175.805 57.3698 56.1368 175.6217 -66.9805 175.9602 -64.5549 52.843 -63.6492 55.8357 173.2336 -55.9976 67.2603 -175.2978 62.1842 -174.5579 -57.116 -178.1702 -54.9123 62.5296 -154.6163 21.0719 25.1879 -159.1239 -0.8633 179.5352 -176.855 3.5435 0.6464 -179.9733 -179.7374 -0.357 -119.0949 0.3399 122.229 61.3734 -179.1918 -57.3027 -0.1992 -179.8583 -179.6944 0.6465 -179.6101 0.2635 -0.2859 179.5876 -4.3016 -179.8627 175.3066 -0.2545 3.5647 -175.7306 178.8189 -0.4765 -0.4229 -179.8188 179.7025 0.3066 -178.4055 0.9868 0.8305 -179.7772 -180.0393 -60.3006 59.7878 61.9672 -178.2941 -58.2058 -61.0767 58.662 178.7503 -179.5793 -59.7099 60.6256 61.0403 -179.0903 -58.7548 -60.4144 59.455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 320.21429999999975 AuxInfo=1/0/N:25,24,18,13,23,22,19,21,9,10,7,8,14,15,20,12,16,17,11,6,5,2,4,3,1/E:(9,10)(11,12)/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:51OO1OONNCCCCC3C3CC3C3C3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s2s5;s1s11;s6;s12;s14;s1s15;s3s16;s14;s15;s4s17;s19s20;s3;s4;s22;s23;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s18;s18;s18;s19;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3488114 0.1239956 0.0940735 -13.98707 -9.99111 -9.96626 -9.96526 -9.96388 -9.95527 -9.95220 -9.94131 -9.91809 -9.91509 -9.91481 -9.91423 -9.91104 -9.90779 -9.90716 -9.90473 -9.90302 -9.90038 -9.88214 -9.87981 -1.01761 -0.99177 -0.96911 -0.95749 -0.85401 -0.81336 -0.78687 -0.74608 -0.71793 -0.70490 -0.68935 -0.67734 -0.65857 -0.65266 -0.63330 -0.60230 -0.59273 -0.58050 -0.56983 -0.55941 -0.54101 -0.52920 -0.51121 -0.49360 -0.47082 -0.46623 -0.45841 -0.44659 -0.43832 -0.42723 -0.42625 -0.41321 -0.40804 -0.40658 -0.40419 -0.39602 -0.39242 -0.38139 -0.37458 -0.36450 -0.36346 -0.35751 -0.35461 -0.35162 -0.34726 -0.34496 -0.34074 -0.33975 -0.33361 -0.33181 -0.32563 -0.31965 -0.31652 -0.31272 -0.30805 -0.30410 -0.30098 -0.29393 -0.28862 -0.28198 -0.27742 -0.25967 -0.22222 -0.20541 -0.19770 -0.18977 -0.17056 -0.16267 -0.06126 -0.02325 -0.00039 0.02821 0.04976 0.06824 0.07582 0.08032 0.08200 0.09228 0.09582 0.09761 0.10105 0.11228 0.11440 0.11860 0.12193 0.12468 0.12757 0.13295 0.13459 0.14259 0.14752 0.15277 0.15494 0.16062 0.16102 0.16828 0.16988 0.17131 0.17232 0.17459 0.17762 0.18054 0.18302 0.18474 0.18956 0.19211 0.19459 0.20032 0.20191 0.20540 0.20762 0.21072 0.21817 0.22604 0.23829 0.24106 0.24514 0.24594 0.25366 0.25573 0.25950 0.26290 0.26446 0.26748 0.27147 0.27785 0.28190 0.28732 0.29326 0.29548 0.30092 0.30784 0.31092 0.32123 0.32323 0.33048 0.33472 0.33806 0.34263 0.34799 0.35098 0.35562 0.36292 0.36405 0.37043 0.37660 0.37953 0.38594 0.39280 0.39449 0.39948 0.40671 0.41051 0.41642 0.42333 0.43162 0.43530 0.44668 0.45300 0.45749 0.46535 0.46834 0.48054 0.49058 0.49409 0.50772 0.51574 0.51935 0.53174 0.53773 0.54942 0.56219 0.57776 0.58291 0.60135 0.61278 0.61655 0.62638 0.64231 0.66122 0.66992 0.68891 0.72189 0.74074 0.74954 0.76386 0.77482 0.78201 0.80182 0.80878 0.82711 0.84379 0.84895 0.86993 0.87075 0.87676 0.88641 0.90338 0.90742 0.92123 0.92861 0.93630 0.94635 0.95173 0.96365 0.96970 0.98542 0.99576 1.01064 1.02853 1.02995 1.04278 1.04509 1.05012 1.05448 1.05906 1.06374 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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 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 1 5.0642 2.6837 1.0152 5.8206 -122.4250 -144.6211 -150.3117 -6.4635 3.4020 4.8540 16.6943 -5.5018 -11.1925 -6.4635 3.4020 4.8540 195.8349 -24.8397 -79.0634 72.8082 25.6695 15.3375 25.1775 -10.0061 -20.0756 -15.6885 -9366.6395 -3814.2409 -466.1825 -225.3355 -342.9276 -362.6681 -37.7883 -366.6764 -52.1795 -2455.8409 -1862.4584 -746.6990 85.9154 -105.3752 -75.3684 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.21429999999975 AuxInfo=1/0/N:25,24,18,13,23,22,19,21,9,10,7,8,14,15,20,12,16,17,11,6,5,2,4,3,1/E:(9,10)(11,12)/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:51OO1OONNCCCCC3C3CC3C3C3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s2s5;s1s11;s6;s12;s14;s1s15;s3s16;s14;s15;s4s17;s19s20;s3;s4;s22;s23;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s18;s18;s18;s19;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3362317 0.1173475 0.0892507 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= 290 290 290 290 290 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 20503 NPrTT= 103888 LenC2= 16796 LenP2D= 50747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 3.13D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 289 289 289 289 289 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1148.03641566725 -1147.98181460537 0.054601061882 -1148.28070248435 -0.298887878982 -1148.34436286934 -0.063660384985 -1148.48100377324 -0.136640903902 -1148.48670688811 -0.005703114869 -1148.48806091152 -0.001354023414 -1148.48863263482 -0.000571723300 -1148.48866271078 -0.000030075955 -1148.48860964247 0.000053068310 -1148.48861713786 -0.000007495394 -1148.48861318157 0.000003956293 -1148.48861826639 -0.000005084821 -1148.48861843266 -0.000000166276 -1148.48861844022 -0.000000007560 -1148.48861844042 -0.000000000196 -1148.48861844045 -0.000000000030 -1148.48861844060 -0.000000000146 -1148.48861844 18 1.143769497466e+03 -7.217448924922e+03 2.656381700116e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295888 IEndB= 295888 NGot= 939524096 MDV= 939336355 LenX= 939336355 LenY= 939244710 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.99242414e+00 1.05583096e+00 3.99404695e-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 8 8 8 8 7 7 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 0.008229924 0.002300361 0.002614384 -0.028086453 -0.057729903 0.031520863 -0.001567432 0.001852888 -0.001032226 0.014852135 0.003680270 -0.001427121 0.000938323 0.014392906 0.007586511 0.004052914 0.000615723 0.017111232 -0.003186008 -0.010639330 -0.004745196 0.007782967 0.002265371 -0.014395486 -0.003638225 0.005084594 -0.010767072 -0.005824601 0.002933096 -0.010899164 0.016964582 0.037912051 -0.030152040 -0.012883097 0.008308123 -0.002875356 -0.004988277 0.000361255 -0.016597522 0.007471004 0.004835791 0.002841519 -0.014047068 0.007069696 -0.002209758 0.015007454 -0.002632625 0.001762526 -0.017636960 -0.018921692 -0.003555002 -0.013393967 -0.018482639 0.001497698 -0.002181994 -0.013821131 0.000682506 -0.007581432 -0.004466087 0.001415379 0.006722132 0.002843489 0.001155582 -0.004568358 0.012966390 -0.008783417 -0.005896552 0.007681110 -0.003756250 -0.001816064 0.006895068 0.001748839 0.008908615 0.003617393 0.000726372 0.006117142 0.007017902 -0.001889534 0.001756753 0.002150436 0.004452218 -0.001687053 0.000673627 0.006451961 -0.012486327 -0.000647713 0.002652949 0.002643098 -0.000128267 -0.000652256 0.003928771 0.000135019 0.003083746 -0.000282498 -0.002754280 0.003778883 -0.001277655 -0.002453785 0.000255174 0.004714485 -0.003354269 0.008888312 -0.002374142 -0.000833446 0.000831147 0.001779491 0.001865080 -0.000303216 0.003846674 -0.001120677 0.002769426 0.004579912 0.002530461 -0.000693103 0.003461904 -0.002327827 -0.003220432 0.002176436 -0.003744167 0.000408158 0.004483759 -0.000775217 0.000726547 0.001784348 0.002785759 0.001637148 -0.001903654 0.005688434 0.005775079 0.003844865 -0.002657391 0.002145461 0.004953790 -0.002326788 0.000365505 0.003742997 0.005585213 0.001820886 0.001355614 -0.000701422 -0.003932606 -0.002138633 -0.001297482 0.003817563 0.005733368 -0.000948822 0.001133945 -0.000414876 -0.001303444 -0.003735565 -0.001972134 0.000020899 0.003964801 0.057729903 0.009389321 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1148.50904425940 -1148.50904680081 -0.000002541410 -1148.50917688750 -0.000130086684 -1148.50917210338 0.000004784114 -1148.50918007226 -0.000007968876 -1148.50918459874 -0.000004526483 -1148.50918540803 -0.000000809287 -1148.50918542395 -0.000000015921 -1148.50918542470 -0.000000000750 -1148.50918542472 -0.000000000016 -1148.50918542470 0.000000000014 -1148.50918542 11 1.142967909160e+03 -7.138903812485e+03 2.617585678620e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295888 IEndB= 295888 NGot= 939524096 MDV= 939336355 LenX= 939336355 LenY= 939244710 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.820957 -18.797302 -18.777233 -18.718841 -14.023842 -13.987718 -9.996498 -9.970659 -9.964773 -9.964372 -9.960779 -9.957727 -9.942579 -9.922092 -9.920816 -9.919078 -9.917629 -9.916703 -9.913013 -9.912666 -9.912125 -9.909098 -9.901063 -9.886184 -9.883860 -1.008648 -0.974808 -0.947616 -0.931682 -0.859321 -0.821965 -0.783003 -0.740882 -0.710892 -0.698429 -0.694112 -0.680817 -0.663729 -0.653482 -0.632086 -0.602507 -0.586959 -0.585561 -0.572220 -0.555952 -0.539585 -0.528886 -0.507836 -0.489751 -0.474304 -0.462483 -0.459641 -0.438331 -0.437452 -0.425019 -0.419914 -0.414510 -0.412583 -0.408394 -0.405108 -0.397915 -0.392787 -0.388376 -0.372419 -0.365242 -0.359993 -0.358034 -0.353043 -0.348517 -0.345231 -0.345120 -0.342097 -0.340365 -0.334383 -0.327814 -0.322888 -0.322598 -0.317567 -0.312604 -0.308752 -0.307233 -0.298501 -0.295893 -0.292120 -0.282263 -0.275280 -0.238976 -0.223522 -0.206996 -0.196910 -0.192114 -0.176914 -0.162033 -0.068833 -0.028675 -0.007531 0.023508 0.043597 0.067744 0.076423 0.077360 0.083995 0.084931 0.091985 0.096936 0.101398 0.108573 0.109514 0.115303 0.116918 0.123182 0.130618 0.131257 0.133723 0.139916 0.149533 0.150802 0.153533 0.154285 0.158075 0.159560 0.165892 0.167991 0.171847 0.173080 0.176563 0.177065 0.179389 0.181920 0.185863 0.188610 0.192744 0.196006 0.197506 0.200751 0.201709 0.205751 0.208236 0.223350 0.229631 0.233546 0.238475 0.243117 0.247664 0.250054 0.255380 0.256305 0.261601 0.268150 0.271457 0.275983 0.280224 0.283359 0.285381 0.287988 0.294767 0.295724 0.303760 0.309619 0.316413 0.327375 0.331179 0.333944 0.337087 0.344480 0.346657 0.348215 0.352239 0.356237 0.360660 0.371838 0.372654 0.380474 0.381072 0.384864 0.390245 0.394912 0.403303 0.410372 0.415732 0.422711 0.435971 0.438963 0.449521 0.451037 0.456180 0.464157 0.476525 0.481938 0.486523 0.496986 0.504130 0.508531 0.524788 0.527261 0.534336 0.552387 0.561142 0.569701 0.591026 0.606168 0.617508 0.623610 0.636899 0.645502 0.663208 0.699695 0.705920 0.730271 0.750644 0.764110 0.777603 0.782918 0.803419 0.811263 0.828643 0.830740 0.839539 0.861049 0.869274 0.877153 0.886438 0.894109 0.909007 0.911480 0.915756 0.929419 0.938100 0.944212 0.954127 0.966136 0.975741 0.983442 0.988549 0.994724 1.011341 1.029476 1.034624 1.048662 1.053879 1.058111 1.063749 1.068930 1.075329 1.082962 1.084492 1.091163 1.093752 1.111477 1.117992 1.129235 1.140144 1.147796 1.155820 1.164530 1.174511 1.178041 1.193810 1.201506 1.221427 1.227639 1.247279 1.262317 1.273977 1.293322 1.299266 1.309517 1.316901 1.344166 1.422006 1.481242 1.511176 1.528064 1.708327 1.758513 1.788797 1.841245 22.278849 22.471635 22.494823 22.497332 22.512254 22.562589 22.574027 22.577811 22.581935 22.611526 22.620208 22.630505 22.632579 22.644334 22.657296 22.674887 22.725863 22.759680 22.818163 31.514465 31.532994 41.538540 41.569996 41.575634 41.580287 29.115651 29.116076 29.116898 29.117841 22.046332 22.049661 15.956618 15.956136 15.954653 15.959560 15.951971 15.953880 15.959702 15.957042 15.954099 15.957125 15.957911 15.957903 15.953071 15.953210 15.954682 15.957614 15.956311 15.956618 15.955667 2.457759 2.487568 2.578723 2.393710 1.872859 1.974522 1.639348 1.703655 1.576606 1.596265 1.477303 1.693127 1.658392 1.701778 1.554766 1.609513 1.539681 1.501786 1.631665 1.524000 1.689358 1.515301 1.531212 1.674555 1.326472 1.632296 1.441261 1.647896 1.046094 1.338722 1.330452 1.211242 1.105122 1.215015 1.237915 1.425446 1.480796 1.159559 1.327051 1.203995 1.472991 1.212642 1.256876 1.255646 1.377574 1.354111 1.542089 1.380519 1.432972 1.581237 1.471167 1.428822 1.229254 1.343185 1.531604 1.191403 1.654371 1.850804 1.691591 1.767434 1.781484 1.950453 1.728797 1.757792 2.086199 2.216921 1.843678 1.653319 1.818875 1.733410 1.881677 2.179745 2.113899 2.113019 1.235738 1.355627 1.259638 1.655815 1.386987 1.342612 1.219824 1.563401 1.338003 1.309769 1.685729 1.454692 1.549141 1.275860 1.201840 1.299684 1.467004 1.481038 1.183427 1.226452 1.589691 1.508591 1.279870 1.351531 1.527960 1.214499 1.138799 1.304375 1.244829 1.421240 1.413227 1.255576 1.287627 1.334833 1.431976 1.464996 1.458133 1.467726 1.319879 1.387123 1.622674 1.691537 1.246294 1.733669 1.666737 1.652897 1.361472 1.310102 1.468666 1.559810 1.454565 1.418436 1.534900 1.392445 1.403764 1.764355 1.306660 1.467524 1.650107 1.686215 1.870380 1.934548 1.785074 1.629934 1.991190 1.869485 1.991179 1.681094 1.883240 1.967760 1.866563 2.110651 1.863179 1.669885 1.658706 1.882960 2.134393 2.221483 1.918936 1.990852 1.831776 2.283611 2.602654 2.679240 1.913231 2.079922 2.657786 1.765400 2.034484 2.718096 2.126162 1.953685 2.352427 1.975677 2.358055 1.659199 2.529387 1.953739 2.040434 1.941512 2.521670 3.109041 2.189466 1.989563 1.975876 2.265720 2.057923 2.407318 3.080046 2.352117 2.539853 2.459215 2.473487 2.373443 2.653289 2.484662 2.664199 2.691168 2.683001 2.634844 2.890628 2.770336 2.859935 2.658280 2.914285 2.911978 2.884964 2.804638 2.991567 2.910188 2.702228 2.805139 2.842665 2.915546 2.870093 2.820635 2.942763 2.632610 2.620839 2.693795 2.669327 2.710468 2.542451 2.635778 2.630581 2.611295 2.725627 2.688468 2.690701 2.870813 2.803207 2.820806 2.807514 2.715135 2.773502 2.781165 2.868904 2.758613 3.061880 2.962344 2.718129 2.815122 2.886882 2.813597 2.860296 2.783190 2.779247 2.707761 2.830607 3.297764 2.909230 3.741477 3.533014 3.505781 5.188040 5.416981 5.399535 5.505065 57.409243 57.412661 57.404032 57.401169 57.406028 57.409372 57.412706 57.410196 57.398012 57.396885 57.384014 57.382013 57.383648 57.389494 57.394508 57.389899 57.400786 57.392635 57.388292 80.072436 80.073223 105.842550 105.841683 105.840570 105.843880 1.142967909160D+03 PT14586S 2017-11-29T04:09:02.000+01:00 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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 1.13238 0.85922 0.95242 0.91255 1.03452 1.14147 1.25081 0.22641 0.31287 0.46371 1.13241 0.85929 0.96497 0.85271 1.25067 1.08426 1.08291 0.38948 0.28159 0.36401 1.13231 0.85934 0.94469 0.90260 1.20219 0.96875 1.27280 0.37190 0.14602 0.44234 1.13228 0.85937 0.94004 0.90487 0.98930 1.16248 1.30260 0.16318 0.36739 0.46917 1.15929 0.83097 0.82734 0.71453 0.94240 0.99763 1.11224 0.08172 0.14405 0.32333 1.15955 0.83075 0.84301 0.76411 0.92974 0.89521 1.14276 0.09698 0.05947 0.34737 1.17431 0.81419 0.73008 0.65051 0.75686 0.94841 0.92833 0.07887 0.14105 0.17066 1.17429 0.81416 0.72896 0.66957 0.96827 0.76928 0.90212 0.18308 0.04964 0.14559 1.17436 0.81419 0.73337 0.61936 0.92012 0.80328 0.90101 0.19138 0.04193 0.17226 1.17436 0.81419 0.73392 0.61566 0.78777 0.91811 0.91826 0.06425 0.16413 0.18215 1.17441 0.81387 0.78721 0.22926 0.90556 0.84530 0.78757 0.11571 0.08375 0.11989 1.17438 0.81368 0.76367 0.43265 0.91186 0.75310 0.89067 -0.00192 -0.00556 0.23842 1.17429 0.81429 0.73573 0.68004 0.93065 0.86327 0.88684 0.20997 0.15151 0.17663 1.17430 0.81383 0.75163 0.36442 0.89640 0.93037 0.78942 -0.07588 -0.08666 0.20972 1.17425 0.81384 0.74935 0.43991 0.93340 0.89295 0.82521 -0.06998 -0.17064 0.22968 1.17429 0.81373 0.76233 0.33521 0.76195 0.95689 0.86306 0.02060 -0.01068 0.20643 1.17425 0.81385 0.76052 0.30766 0.93554 0.79692 0.86627 0.10979 -0.00658 0.20850 1.17411 0.81431 0.72026 0.72056 0.96573 0.87160 0.92590 0.27115 0.16240 0.20099 1.17428 0.81401 0.74243 0.56945 0.91213 0.94521 0.78999 0.09852 0.17841 0.24362 1.17433 0.81394 0.76778 0.28681 0.83891 0.87457 0.86189 -0.09010 -0.02945 0.21912 1.17427 0.81408 0.74443 0.52501 0.94562 0.89601 0.81706 0.14692 -0.00408 0.28477 1.17442 0.81411 0.75202 0.60363 0.87562 0.76690 0.94191 0.07716 0.01291 0.18105 1.17442 0.81417 0.75049 0.60543 0.69752 0.93266 0.95740 0.03377 0.10072 0.17478 1.17420 0.81429 0.72584 0.68458 0.90615 0.89138 0.93393 0.18673 0.15508 0.23315 1.17420 0.81430 0.72580 0.68823 0.91929 0.87421 0.93754 0.19622 0.14080 0.22813 0.50139 0.24672 0.51000 0.26542 0.50957 0.27360 0.50266 0.22850 0.51276 0.27288 0.51266 0.27748 0.51165 0.27312 0.51277 0.27559 0.51565 0.28599 0.51426 0.26168 0.51425 0.26032 0.51025 0.26205 0.49937 0.20583 0.50957 0.25693 0.51765 0.23634 0.51956 0.23471 0.51773 0.27601 0.51295 0.25134 0.51625 0.26881 0.51689 0.27045 0.51219 0.28155 0.50996 0.25928 0.51148 0.26042 0.51117 0.27233 0.50969 0.25805 0.51103 0.25942 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 O O O O N N 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 -0.286356 -0.262292 -0.242927 -0.290661 -0.133495 -0.068945 -0.393263 -0.404968 -0.371248 -0.372798 0.137478 0.029040 -0.623230 0.232448 0.182019 0.116195 0.033282 -0.827010 -0.468045 0.282192 -0.344088 -0.199724 -0.241352 -0.705319 -0.698725 0.251883 0.224581 0.216827 0.268837 0.214369 0.209857 0.215234 0.211633 0.198365 0.224063 0.225425 0.227701 0.294802 0.233501 0.246013 0.245724 0.206256 0.235715 0.214940 0.212661 0.206252 0.230761 0.228094 0.216495 0.232251 0.229552 0.00000 -13.98772 -9.99650 -9.97066 -9.96477 -9.96437 -9.96078 -9.95773 -9.94258 -9.92209 -9.92082 -9.91908 -9.91763 -9.91670 -9.91301 -9.91267 -9.91213 -9.90910 -9.90106 -9.88618 -9.88386 -1.00865 -0.97481 -0.94762 -0.93168 -0.85932 -0.82197 -0.78300 -0.74088 -0.71089 -0.69843 -0.69411 -0.68082 -0.66373 -0.65348 -0.63209 -0.60251 -0.58696 -0.58556 -0.57222 -0.55595 -0.53959 -0.52889 -0.50784 -0.48975 -0.47430 -0.46248 -0.45964 -0.43833 -0.43745 -0.42502 -0.41991 -0.41451 -0.41258 -0.40839 -0.40511 -0.39791 -0.39279 -0.38838 -0.37242 -0.36524 -0.35999 -0.35803 -0.35304 -0.34852 -0.34523 -0.34512 -0.34210 -0.34036 -0.33438 -0.32781 -0.32289 -0.32260 -0.31757 -0.31260 -0.30875 -0.30723 -0.29850 -0.29589 -0.29212 -0.28226 -0.27528 -0.23898 -0.22352 -0.20700 -0.19691 -0.19211 -0.17691 -0.16203 -0.06883 -0.02868 -0.00753 0.02351 0.04360 0.06774 0.07642 0.07736 0.08399 0.08493 0.09198 0.09694 0.10140 0.10857 0.10951 0.11530 0.11692 0.12318 0.13062 0.13126 0.13372 0.13992 0.14953 0.15080 0.15353 0.15429 0.15807 0.15956 0.16589 0.16799 0.17185 0.17308 0.17656 0.17707 0.17939 0.18192 0.18586 0.18861 0.19274 0.19601 0.19751 0.20075 0.20171 0.20575 0.20824 0.22335 0.22963 0.23355 0.23848 0.24312 0.24766 0.25005 0.25538 0.25630 0.26160 0.26815 0.27146 0.27598 0.28022 0.28336 0.28538 0.28799 0.29477 0.29572 0.30376 0.30962 0.31641 0.32738 0.33118 0.33394 0.33709 0.34448 0.34666 0.34821 0.35224 0.35624 0.36066 0.37184 0.37265 0.38047 0.38107 0.38486 0.39024 0.39491 0.40330 0.41037 0.41573 0.42271 0.43597 0.43896 0.44952 0.45104 0.45618 0.46416 0.47652 0.48194 0.48652 0.49699 0.50413 0.50853 0.52479 0.52726 0.53434 0.55239 0.56114 0.56970 0.59103 0.60617 0.61751 0.62361 0.63690 0.64550 0.66321 0.69970 0.70592 0.73027 0.75064 0.76411 0.77760 0.78292 0.80342 0.81126 0.82864 0.83074 0.83954 0.86105 0.86927 0.87715 0.88644 0.89411 0.90901 0.91148 0.91576 0.92942 0.93810 0.94421 0.95413 0.96614 0.97574 0.98344 0.98855 0.99472 1.01134 1.02948 1.03462 1.04866 1.05388 1.05811 1.06375 1.06893 1.07533 1.08296 1.08449 1.09116 1.09375 1.11148 1.11799 1.12924 1.14014 1.14780 1.15582 1.16453 1.17451 1.17804 1.19381 1.20151 1.22143 1.22764 1.24728 1.26232 1.27398 1.29332 1.29927 1.30952 1.31690 1.34417 1.42201 1.48124 1.51118 1.52806 1.70833 1.75851 1.78880 1.84124 22.27885 22.47163 22.49482 22.49733 22.51225 22.56259 22.57403 22.57781 22.58193 22.61153 22.62021 22.63051 22.63258 22.64433 22.65730 22.67489 22.72586 22.75968 22.81816 31.51447 31.53299 41.53854 41.57000 41.57563 41.58029 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 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H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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 1.13239 0.85923 0.95299 0.91415 1.02417 1.13734 1.25363 0.22568 0.32164 0.46437 1.13252 0.85921 0.96866 0.87662 1.25906 1.04927 1.06693 0.42152 0.28629 0.38582 1.13233 0.85938 0.94260 0.91375 1.29971 0.97083 1.15579 0.44084 0.17957 0.37787 1.13233 0.85935 0.94264 0.91333 0.96928 1.14874 1.31122 0.15842 0.36758 0.47378 1.15921 0.83108 0.82134 0.69256 0.95378 1.01383 1.10489 0.08505 0.16576 0.31192 1.15941 0.83091 0.83387 0.73172 0.93349 0.90260 1.17310 0.08259 0.05576 0.35965 1.17428 0.81418 0.73169 0.63942 0.75730 0.93632 0.95383 0.05750 0.10671 0.20393 1.17428 0.81417 0.73164 0.65660 0.97602 0.79357 0.87911 0.16967 0.04820 0.13551 1.17434 0.81420 0.73266 0.62289 0.92903 0.82002 0.88063 0.18618 0.02829 0.17773 1.17434 0.81420 0.73338 0.61665 0.79154 0.90564 0.93254 0.05756 0.12107 0.22275 1.17447 0.81394 0.78336 0.25089 0.89293 0.83361 0.78140 0.11500 0.07075 0.14122 1.17442 0.81373 0.76256 0.44737 0.90725 0.74541 0.88227 -0.01857 0.00496 0.24475 1.17430 0.81433 0.73482 0.68282 0.91795 0.83689 0.92098 0.19731 0.12657 0.20747 1.17435 0.81386 0.74990 0.40965 0.89060 0.92160 0.77889 -0.08130 -0.09271 0.21785 1.17427 0.81386 0.74870 0.45410 0.92955 0.89110 0.82302 -0.07707 -0.17639 0.23518 1.17433 0.81373 0.76436 0.35182 0.75872 0.95609 0.85341 0.01804 -0.02095 0.21118 1.17429 0.81392 0.75452 0.34760 0.92222 0.78695 0.86724 0.07045 -0.01479 0.21426 1.17416 0.81431 0.72157 0.72626 0.96697 0.85523 0.92159 0.26671 0.16208 0.19742 1.17433 0.81402 0.74368 0.58587 0.90627 0.94078 0.77550 0.08688 0.17679 0.24650 1.17441 0.81393 0.76845 0.33553 0.83701 0.86374 0.83885 -0.08453 -0.02345 0.21720 1.17430 0.81410 0.74384 0.54225 0.94118 0.88945 0.80889 0.14013 -0.00224 0.28953 1.17445 0.81419 0.74873 0.61512 0.95522 0.80418 0.81066 0.14977 0.04478 0.11280 1.17442 0.81420 0.74796 0.60830 0.68946 0.92354 0.96574 0.02833 0.11257 0.17694 1.17423 0.81435 0.72718 0.67931 0.91791 0.87465 0.92460 0.20836 0.13819 0.21703 1.17422 0.81433 0.72494 0.69280 0.90512 0.87761 0.93684 0.18038 0.14655 0.23411 0.50565 0.23399 0.51168 0.26641 0.51159 0.27097 0.50959 0.22225 0.51471 0.27140 0.50933 0.29580 0.50879 0.29025 0.51469 0.27107 0.50882 0.30265 0.51298 0.26382 0.51304 0.26390 0.50653 0.26314 0.50285 0.20337 0.50781 0.27055 0.51480 0.24172 0.51641 0.24082 0.51546 0.28503 0.51240 0.24661 0.51492 0.27748 0.51430 0.27210 0.50768 0.28721 0.50844 0.26092 0.50881 0.26279 0.50735 0.28177 0.50813 0.25637 0.50872 0.26406 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 O O O O N N 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 -0.285578 -0.305897 -0.272679 -0.276676 -0.139410 -0.063117 -0.375139 -0.378764 -0.365976 -0.369674 0.142436 0.035848 -0.613425 0.217305 0.183697 0.119266 0.063335 -0.806318 -0.450627 0.258864 -0.341426 -0.229904 -0.241467 -0.675815 -0.686895 0.260363 0.221906 0.217441 0.268155 0.213892 0.194868 0.200965 0.214242 0.188531 0.223200 0.223055 0.230330 0.293774 0.221635 0.243480 0.242772 0.199505 0.240986 0.207600 0.213597 0.205109 0.230637 0.228396 0.210877 0.235498 0.227219 0.00000 1.66549850e+00 1.04104934e+00 2.13856752e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2333 2.6461 0.5436 5.0217 -118.6627 -145.0520 -150.6011 -11.9361 3.9168 6.8650 19.4425 -6.9467 -12.4958 -11.9361 3.9168 6.8650 188.6321 -15.7710 -90.7821 61.4010 30.3448 -3.2501 23.9503 -6.0885 -26.3974 -10.2642 -9759.9003 -3937.9105 -453.3182 -194.2438 -382.9902 -297.2759 -13.5545 -330.4457 -35.7204 -2560.4758 -2016.3009 -749.7368 62.9463 -50.8212 -22.6301 0 -1148.5091854 6.977E-9 2.18E-5 14.4550599,-5.1647292,-9.2903307,-8.8741966,2.9120536,5.1039926 C01 [X(C19H26N2O4)] 1.6654985 1.0410493 0.2138568 @ -0.000033837 0.000006048 0.000006765 0.000018948 -0.000006664 -0.000021270 -0.000016562 -0.000015367 0.000062980 0.000077217 -0.000017374 -0.000036694 0.000070670 -0.000053272 0.000027516 0.000027689 -0.000010920 0.000039106 -0.000017615 -0.000009324 -0.000003775 -0.000010076 -0.000017624 -0.000012870 0.000010035 0.000059777 -0.000027313 -0.000061482 0.000005938 0.000009614 -0.000065187 0.000078902 0.000010069 0.000028290 -0.000055890 -0.000026585 0.000021638 -0.000041748 -0.000013351 -0.000000579 0.000006807 0.000021465 0.000003959 -0.000006191 -0.000018753 0.000035346 -0.000002558 0.000009174 0.000011218 0.000059426 -0.000013195 0.000009431 0.000015554 0.000006076 -0.000009724 0.000012292 -0.000013955 -0.000028174 -0.000060993 0.000014776 0.000014595 0.000029088 0.000000566 0.000001959 -0.000015029 -0.000036801 -0.000060093 0.000016770 0.000020334 -0.000003544 0.000000703 0.000008524 0.000004305 -0.000002557 0.000010072 0.000003699 -0.000003556 0.000005890 0.000001670 0.000004161 -0.000007336 -0.000002473 0.000002284 -0.000006013 0.000004446 0.000007814 0.000000614 -0.000003445 -0.000007526 0.000002349 -0.000003541 -0.000011448 0.000003229 0.000009532 -0.000001139 -0.000006218 0.000006547 0.000000444 -0.000003062 -0.000008710 0.000001813 -0.000006829 -0.000005349 0.000001910 0.000001728 -0.000002487 0.000001973 0.000002998 -0.000003857 -0.000002675 -0.000005195 -0.000003950 -0.000002069 -0.000003999 -0.000000649 0.000003976 0.000002276 0.000000310 0.000003141 -0.000000094 -0.000005335 -0.000000399 0.000001209 -0.000009516 0.000002232 -0.000005742 -0.000006217 0.000009944 0.000006721 -0.000001851 -0.000004078 -0.000000149 0.000010468 0.000003829 -0.000000200 -0.000002573 -0.000001662 -0.000006532 -0.000001952 -0.000008494 0.000003866 -0.000001482 0.000009974 0.000001795 -0.000002956 0.000007376 -0.000004022 -0.000002017 0.000004790 0.000003437 0.000003259 0.000001592 -0.000003200 320.21429999999975 AuxInfo=1/0/N:25,24,18,13,23,22,19,21,9,10,7,8,14,15,20,12,16,17,11,6,5,2,4,3,1/E:(9,10)(11,12)/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:51OO1OONNCCCCC3C3CC3C3C3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s2s5;s1s11;s6;s12;s14;s1s15;s3s16;s14;s15;s4s17;s19s20;s3;s4;s22;s23;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s18;s18;s18;s19;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000218488 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C19H26N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.21429999999975 0 1 AuxInfo=1/0/N:25,24,18,13,23,22,19,21,9,10,7,8,14,15,20,12,16,17,11,6,5,2,4,3,1/E:(9,10)(11,12)/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:51OO1OONNCCCCC3C3CC3C3C3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s2s5;s1s11;s6;s12;s14;s1s15;s3s16;s14;s15;s4s17;s19s20;s3;s4;s22;s23;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s18;s18;s18;s19;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12501.inp" -scrdir="/scratch/" chk=000218488-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 000218488 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000253 0.000045 0.069555 0.024209 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.502892e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2229.8410354096 302 704 302 93 93 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 51 51 51 1.00e+00 60 F C19H26N2O4 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 0 320.21429999999975 AuxInfo=1/0/N:25,24,18,13,23,22,19,21,9,10,7,8,14,15,20,12,16,17,11,6,5,2,4,3,1/E:(9,10)(11,12)/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:51OO1OONNCCCCC3C3CC3C3C3C3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6s7;s6s8;s2s5;s1s11;s6;s12;s14;s1s15;s3s16;s14;s15;s4s17;s19s20;s3;s4;s22;s23;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s18;s18;s18;s19;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3362317 0.1173475 0.0892507 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= 20503 NPrTT= 103888 LenC2= 16796 LenP2D= 50747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 3.13D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 289 289 289 289 289 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1148.06386504895 -1147.91785188741 0.146013161539 -1148.27506955430 -0.357217666887 -1148.42858069489 -0.153511140591 -1148.49690634175 -0.068325646861 -1148.50753079086 -0.010624449110 -1148.50852016624 -0.000989375383 -1148.50901382121 -0.000493654970 -1148.50905242770 -0.000038606493 -1148.50909626338 -0.000043835676 -1148.50910335378 -0.000007090402 -1148.50909878243 0.000004571352 -1148.50910460129 -0.000005818858 -1148.50910495304 -0.000000351749 -1148.50910496105 -0.000000008009 -1148.50910496151 -0.000000000467 -1148.50910496152 -0.000000000007 -1148.50910496156 -0.000000000040 -1148.50910496 18 1.142968277164e+03 -7.138904448228e+03 2.617586030693e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296392 IEndB= 296392 NGot= 939524096 MDV= 939335851 LenX= 939335851 LenY= 939244206 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523280 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= 690000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 7.42D+02 1.92D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 2.62D+02 2.89D+00. 153 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 9.71D-01 6.75D-02. 153 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 3.73D-04 9.71D-04. 88 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 3.88D-08 1.47D-05. 7 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 2.99D-12 2.34D-07. 2 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 1.77D-15 3.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 709 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.384 1.804 273.723 3.190 -5.532 144.807 585.584 8.046 498.106 5.223 -31.675 250.373 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7896.800S 2017-11-29T04:42:12.000+01:00 -18.82096 -18.79730 -18.77724 -18.71883 -14.02383 -13.98771 -9.99648 -9.97065 -9.96477 -9.96438 -9.96077 -9.95773 -9.94258 -9.92209 -9.92081 -9.91908 -9.91763 -9.91670 -9.91301 -9.91267 -9.91211 -9.90909 -9.90107 -9.88618 -9.88385 -1.00865 -0.97481 -0.94762 -0.93168 -0.85932 -0.82196 -0.78299 -0.74088 -0.71089 -0.69843 -0.69411 -0.68081 -0.66373 -0.65348 -0.63208 -0.60251 -0.58696 -0.58556 -0.57222 -0.55595 -0.53958 -0.52888 -0.50783 -0.48975 -0.47430 -0.46248 -0.45964 -0.43833 -0.43746 -0.42502 -0.41991 -0.41451 -0.41258 -0.40839 -0.40511 -0.39791 -0.39278 -0.38837 -0.37242 -0.36524 -0.35999 -0.35803 -0.35304 -0.34852 -0.34523 -0.34512 -0.34209 -0.34036 -0.33438 -0.32781 -0.32289 -0.32260 -0.31756 -0.31260 -0.30875 -0.30723 -0.29850 -0.29589 -0.29212 -0.28226 -0.27528 -0.23898 -0.22352 -0.20700 -0.19690 -0.19211 -0.17691 -0.16203 -0.06883 -0.02867 -0.00753 0.02351 0.04360 0.06774 0.07643 0.07736 0.08400 0.08493 0.09199 0.09694 0.10140 0.10858 0.10952 0.11531 0.11692 0.12319 0.13063 0.13125 0.13373 0.13992 0.14954 0.15080 0.15354 0.15428 0.15808 0.15956 0.16590 0.16800 0.17186 0.17308 0.17656 0.17707 0.17939 0.18192 0.18586 0.18861 0.19274 0.19601 0.19751 0.20076 0.20172 0.20576 0.20825 0.22336 0.22963 0.23355 0.23848 0.24313 0.24768 0.25006 0.25539 0.25632 0.26161 0.26815 0.27144 0.27599 0.28019 0.28334 0.28539 0.28800 0.29480 0.29571 0.30376 0.30961 0.31642 0.32738 0.33119 0.33393 0.33708 0.34448 0.34666 0.34823 0.35223 0.35625 0.36069 0.37185 0.37267 0.38047 0.38109 0.38488 0.39027 0.39491 0.40332 0.41040 0.41577 0.42272 0.43598 0.43897 0.44954 0.45105 0.45621 0.46418 0.47653 0.48195 0.48655 0.49699 0.50415 0.50853 0.52480 0.52730 0.53437 0.55239 0.56113 0.56968 0.59105 0.60618 0.61752 0.62364 0.63690 0.64552 0.66321 0.69971 0.70592 0.73026 0.75064 0.76412 0.77762 0.78293 0.80345 0.81127 0.82864 0.83076 0.83957 0.86106 0.86928 0.87717 0.88644 0.89413 0.90901 0.91149 0.91577 0.92942 0.93810 0.94422 0.95414 0.96615 0.97575 0.98345 0.98857 0.99476 1.01134 1.02949 1.03463 1.04867 1.05388 1.05812 1.06375 1.06893 1.07534 1.08297 1.08450 1.09117 1.09376 1.11148 1.11804 1.12923 1.14015 1.14780 1.15582 1.16454 1.17450 1.17807 1.19380 1.20150 1.22143 1.22766 1.24729 1.26232 1.27397 1.29332 1.29927 1.30951 1.31691 1.34417 1.42200 1.48126 1.51118 1.52807 1.70833 1.75850 1.78878 1.84124 22.27886 22.47164 22.49482 22.49734 22.51225 22.56259 22.57403 22.57782 22.58194 22.61153 22.62021 22.63050 22.63258 22.64434 22.65730 22.67489 22.72587 22.75969 22.81816 31.51448 31.53300 41.53854 41.56999 41.57563 41.58029 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 O O O O N N 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 -0.285560 -0.306028 -0.272621 -0.276682 -0.139534 -0.063128 -0.374990 -0.378847 -0.366065 -0.369542 0.142720 0.035807 -0.613414 0.217425 0.183414 0.119489 0.063215 -0.806300 -0.450489 0.258868 -0.341387 -0.230074 -0.241458 -0.675773 -0.686852 0.260307 0.221869 0.217448 0.268170 0.213898 0.194862 0.200933 0.214215 0.188515 0.223195 0.223055 0.230292 0.293758 0.221610 0.243465 0.242767 0.199550 0.241024 0.207579 0.213583 0.205102 0.230630 0.228394 0.210877 0.235496 0.227213 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 O O O O N N C C C C C C C C C C C C C C C C C C C -0.285560 -0.306028 -0.272621 -0.276682 -0.139534 -0.063128 0.107185 0.106771 0.042694 0.045605 0.142720 0.035807 0.021350 0.217425 0.183414 0.119489 0.063215 -0.060640 -0.207024 0.258868 -0.098620 0.210500 0.179705 -0.011646 -0.013266 0.00000 1.72953380e+00 -9.50484643e-01 -9.70923859e-02 3.55384030e+02 1.80395561e+00 2.73722726e+02 3.19049883e+00 -5.53246450e+00 1.44806741e+02 -6.2327 -4.8693 -0.0008 -0.0006 -0.0005 3.0602 16.1885 17.4128 31.9346 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6178 16.7835 31.8962 47.2441 58.5911 61.5368 65.1839 75.9902 88.0489 102.6415 109.4541 131.3909 143.7898 158.5603 164.2912 192.5554 223.9201 225.0942 236.7503 239.9321 243.8207 275.3669 286.0276 289.4333 294.8068 313.7783 320.3449 333.4938 346.6954 374.6601 383.7327 396.7643 415.4900 454.8930 474.2130 519.3835 542.9970 561.0602 582.7920 600.6686 626.9441 640.8754 672.0957 675.8061 704.7008 726.4438 743.8506 753.1105 765.3174 790.3047 813.8775 817.7010 831.4393 840.2057 858.8055 875.9757 923.7262 934.9606 976.6595 996.2337 1002.1193 1017.1010 1027.9683 1046.1047 1047.4332 1052.1958 1056.4939 1065.3336 1073.0189 1106.1134 1113.7316 1116.0076 1130.5938 1132.0079 1134.8749 1145.9019 1157.2264 1158.6740 1186.2499 1194.1789 1206.9278 1231.5624 1239.8899 1250.0122 1261.9591 1270.8033 1285.0906 1291.1563 1332.4430 1347.6951 1348.6046 1357.6964 1365.0943 1366.4707 1369.4585 1391.0018 1395.2273 1395.9301 1401.6255 1410.1161 1424.2645 1429.7190 1453.3102 1455.3483 1457.4311 1458.7412 1459.8408 1460.9184 1464.7958 1473.4201 1475.0500 1480.5892 1480.6926 1482.5252 1484.6789 1493.3327 1496.3723 1529.1911 1586.7326 1594.8789 1624.2254 2848.8448 2852.9227 2868.8132 2959.0208 2975.6910 2976.9337 2980.9513 2984.2902 2993.2883 2996.7998 3017.6034 3018.6805 3028.8432 3033.3236 3046.9785 3062.2162 3075.6554 3090.5669 3094.0238 3096.7053 3103.8184 3106.1039 3120.2807 3139.2990 3148.7180 3170.7530 3.9192 3.7147 3.8867 2.4065 4.5933 2.5082 3.3513 1.3330 2.3676 1.8771 3.3934 4.2020 3.0946 3.8452 3.9490 3.1436 1.9396 1.5462 2.3967 1.2311 1.5238 3.4550 4.8850 4.3729 3.8690 2.5094 2.4021 4.7054 3.4789 3.7762 5.4471 4.1435 2.1774 5.5983 2.7056 4.9111 4.5677 4.9139 4.8264 4.8481 4.1168 3.9006 3.8907 5.4029 5.0945 8.7347 3.4722 7.1676 5.9039 1.4795 1.1380 3.4654 1.1095 1.5867 3.8953 3.3889 1.3260 2.1147 3.0287 2.8633 2.4586 2.3074 2.9947 1.5915 1.6630 3.6227 3.1275 1.7139 1.9044 1.8593 2.1899 2.2302 1.9953 1.4008 1.4312 2.6190 2.9323 2.0847 2.5900 1.1092 2.7513 3.0805 2.5112 1.2525 1.1465 2.2155 1.5661 1.5604 1.2822 1.3732 1.6239 1.5013 1.7006 1.3607 1.8512 1.7891 1.3046 1.4428 1.7271 3.5425 2.8963 1.2228 1.1577 1.0801 1.0957 1.0463 1.0667 1.0404 1.1124 1.1062 1.2764 1.0648 1.0576 1.0605 1.3455 1.1327 1.5338 5.7084 7.9458 8.1246 8.8346 1.0662 1.0655 1.0647 1.0553 1.0396 1.0696 1.0614 1.0671 1.0369 1.0362 1.0728 1.1076 1.0883 1.0906 1.0971 1.1010 1.1009 1.0984 1.0990 1.0951 1.1020 1.1014 1.0969 1.0920 1.0875 1.0958 0.0006 0.0006 0.0023 0.0032 0.0093 0.0056 0.0084 0.0045 0.0108 0.0117 0.0240 0.0427 0.0377 0.0570 0.0628 0.0687 0.0573 0.0462 0.0791 0.0418 0.0534 0.1544 0.2355 0.2158 0.1981 0.1456 0.1452 0.3083 0.2464 0.3123 0.4726 0.3843 0.2215 0.6825 0.3585 0.7806 0.7935 0.9114 0.9658 1.0306 0.9534 0.9439 1.0355 1.4539 1.4906 2.7158 1.1319 2.3952 2.0374 0.5445 0.4441 1.3652 0.4519 0.6599 1.6927 1.5321 0.6666 1.0892 1.7021 1.6743 1.4547 1.4064 1.8645 1.0262 1.0750 2.3631 2.0567 1.1460 1.2919 1.3403 1.6004 1.6365 1.5027 1.0576 1.0860 2.0262 2.3137 1.6490 2.1473 0.9320 2.3613 2.7528 2.2746 1.1531 1.0757 2.1080 1.5238 1.5327 1.3413 1.4695 1.7402 1.6305 1.8672 1.4969 2.0455 2.0396 1.4963 1.6565 1.9990 4.1502 3.4616 1.4726 1.4407 1.3479 1.3713 1.3118 1.3393 1.3083 1.4063 1.4149 1.6362 1.3753 1.3661 1.3733 1.7474 1.4883 2.0235 7.8648 11.7867 12.1761 13.7319 5.0983 5.1097 5.1628 5.4443 5.4239 5.5849 5.5571 5.5991 5.4738 5.4830 5.7558 5.9467 5.8826 5.9122 6.0011 6.0831 6.1359 6.1814 6.1984 6.1872 6.2548 6.2608 6.2923 6.3410 6.3523 6.4910 1.5711 0.0897 0.3379 0.2451 1.1966 6.2841 0.2325 2.5243 4.5631 1.9017 0.3667 0.4785 1.0347 1.9350 3.2070 3.1092 0.1684 0.5384 0.6204 0.3761 1.3826 0.9868 3.5946 2.0193 3.3611 14.6212 4.8031 4.1727 8.5450 2.1427 1.7916 1.7645 0.2171 12.5718 0.6364 4.3607 4.8529 2.8055 6.4429 7.3218 5.7966 3.7671 12.7877 5.9852 5.6902 6.1514 8.8238 6.0294 5.3402 48.5529 5.3916 8.6657 0.0277 1.1196 1.5762 12.3315 0.8112 1.1955 34.4943 40.2289 100.3547 45.6504 101.1867 11.2794 19.6314 140.9679 133.7806 12.1918 10.3384 58.4836 3.4896 21.9579 10.7696 7.0370 4.9345 26.6889 19.3311 28.5302 32.5361 6.8525 53.1254 31.4718 260.5256 47.7714 1.1980 103.7670 46.6013 95.0325 1.7402 4.6300 37.5443 2.4160 6.1775 2.5462 40.8412 39.0225 60.1903 48.5819 69.8051 4.8392 124.2647 18.1503 45.3013 4.0026 6.7189 7.1428 29.1262 13.2634 40.3218 8.7837 66.0060 1.9321 7.3262 19.0342 62.3411 8.8231 31.4859 189.2696 9.1335 113.8539 57.0264 44.4680 71.8162 176.9061 51.6980 38.1670 35.0355 41.3715 68.4696 25.5037 26.0407 51.8546 32.1512 56.3773 58.2859 19.6526 8.3225 33.5736 34.5967 32.9691 7.8817 38.5843 34.7602 1.1521 3.4902 5.6861 18.3548 8 8 8 8 7 7 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 0.00 0.00 -0.07 0.01 -0.02 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