Gaussian 09 GINC-KIMIK2028 CBGUSER 000103046 EM64L-G09RevD.01 30-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 352.2825999999997 0 1 AuxInfo=1/0/N:26,22,23,24,20,25,19,16,14,15,18,10,9,21,17,13,12,11,8,7,6,5,4,3,2,1/E:(2,3,4)/CRV:14.3,15.3,16.3,17.3,19.2,20.2,23.1,24.1/rA:56SOO1O1NNN2N2CCCC3C3CCCC3CCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s5;s6s9;;s3s5s6;s1s5s7;;s14;s14;s1s8s11;s15;s16;s6;s2s4s18;s11;s11;s11;s19;s25;s9;s10;s10;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10010.inp" -scrdir="/scratch/" chk=000103046.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 000103046 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 32 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 11 11 14 14 14 14 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 17 9 21 12 21 9 12 13 10 12 20 8 13 17 10 27 28 29 17 22 23 24 15 16 30 31 18 32 33 19 34 35 21 36 37 25 38 39 40 41 42 43 44 45 46 47 48 49 50 51 26 52 53 54 55 56 1.7154 1.7153 1.4315 1.366 1.2251 1.2234 1.458 1.4314 1.3663 1.4437 1.4133 1.4466 1.384 1.316 1.316 1.5198 1.0969 1.0948 1.0936 1.4764 1.5742 1.5698 1.5699 1.5319 1.53 1.0966 1.0952 1.5288 1.0963 1.0971 1.5296 1.0968 1.0969 1.5128 1.0957 1.0968 1.5283 1.0961 1.0952 1.0932 1.0927 1.0932 1.0965 1.0964 1.0943 1.0957 1.0945 1.0962 1.0957 1.0962 1.0962 1.5203 1.0962 1.0963 1.0949 1.0948 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 13 9 9 9 12 10 10 12 8 7 2 2 2 5 5 10 6 6 6 9 9 28 17 17 17 22 22 23 3 3 5 1 1 5 15 15 15 16 16 30 14 14 14 18 18 32 14 14 14 19 19 34 1 1 8 15 15 15 21 21 36 16 16 16 25 25 38 6 6 6 40 40 41 2 2 4 11 11 11 43 43 44 11 11 11 46 46 47 11 11 11 49 49 50 19 19 19 26 26 52 25 25 25 54 54 55 1 2 5 5 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 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 26 26 26 26 26 26 17 21 12 13 13 12 20 20 13 17 5 10 27 10 27 27 9 28 29 28 29 29 22 23 24 23 24 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108.0069 107.3635 111.6882 110.8347 110.6638 107.6686 108.1933 107.6366 111.4999 109.8407 109.8954 109.22 109.063 107.2194 110.9709 110.9956 110.2984 108.2387 108.1233 108.1088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 17 17 13 13 21 21 21 9 9 12 12 12 13 13 13 9 9 13 13 9 9 12 12 12 12 12 20 20 20 10 10 20 20 10 10 10 12 12 12 13 8 8 7 7 2 2 2 5 5 5 27 27 27 22 22 23 23 24 24 17 17 17 23 23 23 24 24 24 17 17 17 22 22 22 24 24 24 17 17 17 22 22 22 23 23 23 16 16 16 30 30 30 31 31 31 15 15 15 30 30 30 31 31 31 14 14 14 32 32 32 33 33 33 14 14 14 34 34 34 35 35 35 15 15 36 36 37 37 16 16 16 38 38 38 39 39 39 19 19 19 52 52 52 53 53 53 1 1 1 1 2 2 2 2 2 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 7 7 7 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 13 13 17 17 9 9 9 21 21 9 9 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 10 10 12 12 12 12 20 20 20 20 20 20 8 13 13 17 17 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 5 7 8 11 5 10 27 4 18 2 10 27 2 10 27 3 6 3 6 1 7 1 7 9 28 29 9 28 29 3 5 3 5 40 41 42 40 41 42 17 1 5 1 11 6 28 29 6 28 29 6 28 29 1 8 1 8 1 8 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 18 32 33 18 32 33 18 32 33 19 34 35 19 34 35 19 34 35 21 36 37 21 36 37 21 36 37 25 38 39 25 38 39 25 38 39 2 4 2 4 2 4 26 52 53 26 52 53 26 52 53 54 55 56 54 55 56 54 55 56 179.9248 0.0011 -0.0123 179.9197 161.2892 -83.9774 38.0625 -0.0034 -178.6045 101.1671 -16.7877 -135.2455 -78.8327 163.2126 44.7548 -173.1226 7.2782 6.8771 -172.7221 0.0935 -179.995 -179.9062 0.0053 -15.9346 102.195 -137.9812 164.0611 -77.8093 42.0145 -173.5903 6.0098 6.4141 -173.9858 -59.88 179.8253 59.4336 120.1151 -0.1796 -120.5713 -0.0186 0.0095 -179.9034 0.02 -179.9079 -98.1761 147.0234 21.1797 19.2574 -95.543 138.6133 138.626 23.8256 -102.0181 -30.103 149.8214 89.7102 -90.3654 -149.9242 30.0002 -176.1307 -56.3756 64.0432 59.8745 179.6296 -59.9516 -52.1345 67.6206 -171.9606 179.8904 -59.2328 59.6475 -53.9653 66.9115 -174.2082 56.3843 177.2611 -63.8586 -179.7201 -59.6646 59.6754 54.1322 174.1877 -66.4723 -56.2118 63.8437 -176.8162 -178.8483 -57.34 59.7909 -57.2355 64.2727 -178.5964 60.6934 -177.7984 -60.6675 178.6463 -59.8524 57.4392 57.1668 178.6681 -64.0403 -60.0922 61.4091 178.7007 -57.0806 -177.7377 65.4661 -179.1506 60.1922 -56.6039 64.211 -56.4461 -173.2422 -178.6484 -57.6642 59.9209 59.8453 -179.1705 -61.5854 -57.4517 63.5326 -178.8824 118.9807 -59.6321 -118.7807 62.6066 -3.3973 177.99 178.6214 -60.1621 57.5657 57.6592 178.8758 -63.3964 -59.9908 61.2258 178.9535 60.0389 -60.3659 179.8376 -61.5384 178.0568 58.2603 -178.4211 61.174 -58.6225 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 319 336 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 56 56 56 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= 24310 NPrTT= 120930 LenC2= 20349 LenP2D= 60148. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 1.40D-03 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00121 0.00226 0.00252 0.00285 0.00339 0.00349 0.00381 0.00399 0.00425 0.00481 0.00503 0.00598 0.00906 0.01066 0.01340 0.01492 0.01816 0.02152 0.02305 0.02886 0.03320 0.03474 0.03487 0.03503 0.03531 0.03568 0.03958 0.04241 0.04393 0.04586 0.04815 0.04824 0.04827 0.04878 0.05033 0.05137 0.05179 0.05285 0.05381 0.05433 0.05456 0.05473 0.05547 0.05607 0.05613 0.05631 0.05712 0.05790 0.06300 0.06419 0.07236 0.07439 0.07797 0.07967 0.08326 0.08408 0.08445 0.08453 0.08474 0.08510 0.09572 0.09772 0.12262 0.12274 0.12315 0.12332 0.12381 0.13498 0.14855 0.15285 0.15566 0.15910 0.15961 0.16002 0.16006 0.16009 0.16013 0.16029 0.16045 0.16069 0.16086 0.16124 0.16215 0.16277 0.16795 0.17221 0.19381 0.21411 0.21821 0.21911 0.21989 0.22283 0.22558 0.23509 0.24553 0.24574 0.24828 0.25129 0.25281 0.25717 0.25984 0.26105 0.26272 0.26685 0.27854 0.28037 0.29057 0.29414 0.29418 0.29510 0.29568 0.29759 0.30527 0.31113 0.32304 0.33310 0.33994 0.34025 0.34038 0.34045 0.34054 0.34067 0.34083 0.34088 0.34100 0.34105 0.34113 0.34126 0.34127 0.34151 0.34167 0.34195 0.34198 0.34231 0.34242 0.34262 0.34273 0.34292 0.34327 0.34383 0.34420 0.34439 0.34480 0.34505 0.34567 0.35151 0.35943 0.36905 0.38038 0.38628 0.38838 0.40955 0.44472 0.47750 0.50706 0.52761 0.58398 0.63773 0.70445 0.92769 0.93057 RFO step: Lambda=-1.09057655D-07. 1 2 3 0.00188947 0.00000275 0.00000000 0.00000110 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 3.49657 3.48072 2.85745 2.66957 2.36121 2.36397 2.73431 2.74032 2.63079 2.77367 2.62638 2.75493 2.65421 2.51624 2.51738 2.92683 2.08123 2.09459 2.08629 2.87151 2.94657 2.94196 2.93233 2.92028 2.91884 2.09849 2.09514 2.92062 2.09356 2.09174 2.92049 2.09737 2.09860 2.86963 2.09644 2.08672 2.92085 2.09918 2.09900 2.09079 2.08305 2.09286 2.08889 2.08729 2.08897 2.08871 2.08950 2.08699 2.08897 2.08467 2.08366 2.91765 2.09588 2.09628 2.09123 2.09130 2.08916 1.47479 2.03886 1.95331 2.16435 2.16026 1.97534 2.15993 2.14439 1.97525 1.99957 1.89766 1.91067 1.86713 1.80498 1.98323 1.99817 1.80234 1.94802 1.95344 1.93418 1.92464 1.90017 1.90082 1.91297 1.90974 1.91278 1.91367 1.91378 2.20669 2.23853 1.83796 2.12592 1.99204 2.16426 1.97011 1.90927 1.90866 1.90821 1.90440 1.85995 1.97738 1.91056 1.90999 1.89168 1.90232 1.86874 1.97520 1.90575 1.90967 1.90688 1.90688 1.85564 1.98268 2.11851 2.18167 1.96755 1.91912 1.95003 1.86601 1.89666 1.85946 1.97852 1.90921 1.90760 1.90486 1.90453 1.85505 1.94088 1.88255 1.94376 1.90036 1.89859 1.89676 2.14366 1.92730 2.21202 1.90920 1.93530 1.94819 1.89116 1.88756 1.89095 1.91012 1.94776 1.93785 1.88663 1.89095 1.88894 1.90448 1.93895 1.94065 1.89993 1.90250 1.87654 1.97189 1.90447 1.90515 1.91196 1.91214 1.85452 1.93662 1.93742 1.94699 1.87813 1.88094 1.88094 3.11017 0.01382 -0.02484 3.09055 2.34916 -1.97368 0.20073 0.05406 -3.10786 1.75240 -0.27707 -2.45375 -1.28250 2.97121 0.79453 -2.98712 0.15042 0.04807 -3.09757 1.03180 -2.15960 -1.99066 1.10113 -0.21898 1.85957 -2.28890 3.01059 -1.19405 0.94066 -3.08993 0.05581 -0.03542 3.11033 -1.09496 3.10564 1.02577 2.14294 0.06036 -2.01952 -0.01984 -0.00057 -3.09579 0.03095 -3.08333 -1.73412 2.46097 0.35572 0.28612 -1.80198 2.37596 2.45307 0.36497 -1.74028 -1.12854 1.98374 0.96391 -2.20700 3.06305 -0.10786 -3.12201 -1.03729 1.07286 1.06861 -3.12985 -1.01970 -1.03285 1.05188 -3.12116 3.12248 -1.07322 1.03584 -1.07559 1.01189 3.12095 1.02580 3.11329 -1.06084 3.13878 -1.04958 1.03970 1.05509 -3.13327 -1.04399 -1.04576 1.04906 3.13834 -3.12426 -1.01081 1.03223 -0.99550 1.11796 -3.12219 1.03545 -3.13428 -1.09124 -3.14052 -1.01253 1.01183 1.01330 3.14129 -1.11754 -1.01465 1.11334 3.13770 -1.20883 2.99406 0.93313 2.95029 0.86999 -1.19093 0.92215 -1.15815 3.06411 3.13827 -1.01474 1.00970 1.01091 3.14109 -1.11766 -1.01252 1.11766 -3.14109 2.64945 -0.51346 -1.52285 1.59743 0.47790 -2.68501 -3.14107 -1.00974 1.01006 1.00951 3.14085 -1.12254 -1.01079 1.12054 3.14034 1.04127 -1.04633 3.13879 -1.08586 3.10972 1.01166 -3.11378 1.08181 -1.01626 0.00008 -0.00005 -0.00003 0.00000 -0.00001 0.00003 0.00005 0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00008 -0.00008 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0.00000 -0.00013 0.00012 -0.00007 0.00000 0.00002 -0.00003 0.00000 0.00009 0.00019 -0.00006 -0.00006 -0.00006 0.00001 -0.00002 0.00001 -0.00005 0.00001 0.00001 0.00001 0.00002 0.00012 -0.00008 -0.00006 0.00007 0.00005 0.00009 0.00000 -0.00003 -0.00020 0.00003 0.00001 -0.00001 -0.00003 -0.00001 0.00002 -0.00003 -0.00001 0.00004 0.00003 -0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00003 0.00013 -0.00014 -0.00004 0.00001 0.00001 0.00003 -0.00001 0.00005 -0.00004 -0.00006 0.00002 -0.00004 0.00003 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00019 0.00010 -0.00009 -0.00059 -0.00396 -0.00387 -0.00384 0.00073 0.00051 0.00079 0.00086 0.00084 0.00023 0.00030 0.00027 -0.00040 -0.00039 0.00017 0.00018 0.00185 0.00152 0.00121 0.00088 0.00077 0.00086 0.00089 -0.00052 -0.00043 -0.00040 -0.00027 -0.00028 0.00101 0.00100 0.00133 0.00132 0.00132 -0.00008 -0.00009 -0.00009 0.00001 -0.00008 0.00022 0.00007 0.00059 -0.00130 -0.00138 -0.00132 -0.00095 -0.00103 -0.00097 -0.00119 -0.00128 -0.00122 -0.00064 -0.00120 -0.00061 -0.00116 -0.00059 -0.00115 0.00069 0.00074 0.00075 0.00070 0.00076 0.00077 0.00062 0.00067 0.00068 0.00039 0.00036 0.00041 0.00023 0.00020 0.00025 0.00036 0.00033 0.00038 0.00003 0.00001 0.00003 0.00023 0.00021 0.00023 0.00007 0.00005 0.00007 -0.00032 -0.00032 -0.00041 -0.00041 -0.00040 -0.00050 -0.00028 -0.00028 -0.00037 0.00068 0.00066 0.00066 0.00075 0.00073 0.00073 0.00066 0.00064 0.00064 0.00004 -0.00004 0.00012 0.00004 -0.00004 0.00012 0.00009 0.00001 0.00017 0.00081 0.00079 0.00081 0.00086 0.00085 0.00086 0.00083 0.00081 0.00083 0.00338 0.00316 0.00348 0.00326 0.00323 0.00301 0.00016 0.00015 0.00016 0.00015 0.00014 0.00016 0.00015 0.00014 0.00016 -0.00015 -0.00016 -0.00015 -0.00015 -0.00016 -0.00015 -0.00016 -0.00017 -0.00016 3.49688 3.48043 2.85719 2.66969 2.36120 2.36395 2.73447 2.74030 2.63067 2.77362 2.62632 2.75495 2.65418 2.51619 2.51745 2.92690 2.08124 2.09456 2.08631 2.87150 2.94668 2.94190 2.93226 2.92028 2.91889 2.09849 2.09511 2.92062 2.09356 2.09174 2.92046 2.09737 2.09860 2.86960 2.09645 2.08672 2.92088 2.09919 2.09898 2.09080 2.08305 2.09286 2.08890 2.08730 2.08895 2.08870 2.08951 2.08702 2.08897 2.08468 2.08365 2.91764 2.09588 2.09627 2.09123 2.09130 2.08916 1.47479 2.03894 1.95341 2.16441 2.16015 1.97543 2.15997 2.14437 1.97535 1.99948 1.89804 1.91047 1.86709 1.80498 1.98296 1.99832 1.80247 1.94803 1.95342 1.93419 1.92449 1.90020 1.90062 1.91300 1.90976 1.91289 1.91372 1.91377 2.20662 2.23858 1.83798 2.12592 1.99191 2.16439 1.97003 1.90927 1.90868 1.90818 1.90440 1.86004 1.97757 1.91050 1.90993 1.89161 1.90233 1.86872 1.97521 1.90570 1.90968 1.90689 1.90689 1.85566 1.98280 2.11843 2.18162 1.96762 1.91917 1.95013 1.86601 1.89663 1.85926 1.97855 1.90922 1.90759 1.90484 1.90452 1.85507 1.94085 1.88255 1.94380 1.90039 1.89858 1.89674 2.14367 1.92727 2.21204 1.90922 1.93543 1.94805 1.89112 1.88756 1.89096 1.91015 1.94775 1.93790 1.88659 1.89089 1.88896 1.90443 1.93898 1.94068 1.89992 1.90250 1.87652 1.97189 1.90448 1.90515 1.91195 1.91214 1.85453 1.93663 1.93743 1.94699 1.87813 1.88094 1.88092 3.10998 0.01392 -0.02493 3.08995 2.34520 -1.97755 0.19689 0.05479 -3.10735 1.75319 -0.27621 -2.45291 -1.28227 2.97151 0.79481 -2.98753 0.15003 0.04824 -3.09739 1.03365 -2.15807 -1.98946 1.10201 -0.21821 1.86043 -2.28802 3.01007 -1.19447 0.94026 -3.09020 0.05553 -0.03441 3.11133 -1.09363 3.10696 1.02709 2.14286 0.06026 -2.01961 -0.01983 -0.00066 -3.09557 0.03102 -3.08274 -1.73541 2.45959 0.35440 0.28518 -1.80301 2.37499 2.45188 0.36370 -1.74149 -1.12918 1.98254 0.96330 -2.20816 3.06246 -0.10901 -3.12133 -1.03655 1.07361 1.06931 -3.12909 -1.01893 -1.03223 1.05255 -3.12048 3.12287 -1.07286 1.03625 -1.07536 1.01209 3.12120 1.02616 3.11361 -1.06046 3.13880 -1.04957 1.03973 1.05532 -3.13306 -1.04376 -1.04570 1.04911 3.13841 -3.12459 -1.01113 1.03182 -0.99590 1.11756 -3.12268 1.03517 -3.13456 -1.09161 -3.13984 -1.01187 1.01249 1.01404 -3.14117 -1.11681 -1.01399 1.11398 3.13834 -1.20878 2.99402 0.93326 2.95033 0.86995 -1.19081 0.92224 -1.15814 3.06428 3.13908 -1.01394 1.01051 1.01177 -3.14125 -1.11680 -1.01169 1.11847 -3.14027 2.65283 -0.51030 -1.51937 1.60068 0.48113 -2.68200 -3.14092 -1.00959 1.01022 1.00967 3.14099 -1.12239 -1.01064 1.12069 3.14050 1.04112 -1.04649 3.13865 -1.08601 3.10956 1.01151 -3.11394 1.08164 -1.01641 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000014 0.008340 0.001888 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.563835e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 11 11 14 14 14 14 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 17 9 21 12 21 9 12 13 10 12 20 8 13 17 10 27 28 29 17 22 23 24 15 16 30 31 18 32 33 19 34 35 21 36 37 25 38 39 40 41 42 43 44 45 46 47 48 49 50 51 26 52 53 54 55 56 1.8503 1.8419 1.5121 1.4127 1.2495 1.251 1.4469 1.4501 1.3922 1.4678 1.3898 1.4578 1.4045 1.3315 1.3321 1.5488 1.1013 1.1084 1.104 1.5195 1.5593 1.5568 1.5517 1.5453 1.5446 1.1105 1.1087 1.5455 1.1079 1.1069 1.5455 1.1099 1.1105 1.5185 1.1094 1.1042 1.5456 1.1108 1.1107 1.1064 1.1023 1.1075 1.1054 1.1045 1.1054 1.1053 1.1057 1.1044 1.1054 1.1032 1.1026 1.544 1.1091 1.1093 1.1066 1.1067 1.1055 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 13 9 9 9 12 10 10 12 8 7 2 2 2 5 5 10 6 6 6 9 9 28 17 17 17 22 22 23 3 3 5 1 1 5 15 15 15 16 16 30 14 14 14 18 18 32 14 14 14 19 19 34 1 1 8 15 15 15 21 21 36 16 16 16 25 25 38 6 6 6 40 40 41 2 2 4 11 11 11 43 43 44 11 11 11 46 46 47 11 11 11 49 49 50 19 19 19 26 26 52 25 25 25 54 54 55 1 2 5 5 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 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 26 26 26 26 26 26 17 21 12 13 13 12 20 20 13 17 5 10 27 10 27 27 9 28 29 28 29 29 22 23 24 23 24 24 5 6 6 5 7 7 16 30 31 30 31 31 18 32 33 32 33 33 19 34 35 34 35 35 8 11 11 21 36 37 36 37 37 25 38 39 38 39 39 40 41 42 41 42 42 4 18 18 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 26 52 53 52 53 53 54 55 56 55 56 56 84.4992 116.818 111.9162 124.0079 123.774 113.1788 123.7546 122.8647 113.1733 114.5668 108.7279 109.4732 106.9786 103.4177 113.6305 114.4867 103.2666 111.6135 111.9241 110.8202 110.274 108.8716 108.9088 109.6051 109.4201 109.5942 109.6454 109.6514 126.4341 128.2582 105.3072 121.8064 114.1357 124.0031 112.8787 109.3929 109.3581 109.3322 109.1141 106.5675 113.2955 109.4672 109.4343 108.385 108.995 107.071 113.1708 109.1912 109.4161 109.2563 109.2563 106.3204 113.5991 121.3814 125.0007 112.7322 109.9576 111.7287 106.9144 108.6708 106.5391 113.3609 109.3897 109.2972 109.1406 109.1216 106.2867 111.2041 107.8623 111.3695 108.8826 108.7811 108.6762 122.8228 110.4259 126.7396 109.3889 110.8845 111.6231 108.3554 108.1491 108.3433 109.4419 111.5984 111.0304 108.0957 108.3435 108.2283 109.1184 111.0938 111.1911 108.8578 109.0051 107.5176 112.9808 109.1184 109.1573 109.5471 109.5575 106.256 110.9599 111.0058 111.5543 107.6089 107.77 107.7697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 17 17 13 13 21 21 21 9 9 12 12 12 13 13 13 9 9 13 13 9 9 12 12 12 12 12 20 20 20 10 10 20 20 10 10 10 12 12 12 13 8 8 7 7 2 2 2 5 5 5 27 27 27 22 22 23 23 24 24 17 17 17 23 23 23 24 24 24 17 17 17 22 22 22 24 24 24 17 17 17 22 22 22 23 23 23 16 16 16 30 30 30 31 31 31 15 15 15 30 30 30 31 31 31 14 14 14 32 32 32 33 33 33 14 14 14 34 34 34 35 35 35 15 15 36 36 37 37 16 16 16 38 38 38 39 39 39 19 19 19 52 52 52 53 53 1 1 1 1 2 2 2 2 2 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 7 7 7 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 25 25 13 13 17 17 9 9 9 21 21 9 9 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 10 10 12 12 12 12 20 20 20 20 20 20 8 13 13 17 17 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 5 7 8 11 5 10 27 4 18 2 10 27 2 10 27 3 6 3 6 1 7 1 7 9 28 29 9 28 29 3 5 3 5 40 41 42 40 41 42 17 1 5 1 11 6 28 29 6 28 29 6 28 29 1 8 1 8 1 8 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 18 32 33 18 32 33 18 32 33 19 34 35 19 34 35 19 34 35 21 36 37 21 36 37 21 36 37 25 38 39 25 38 39 25 38 39 2 4 2 4 2 4 26 52 53 26 52 53 26 52 53 54 55 56 54 55 56 54 55 178.1997 0.7919 -1.4232 177.0752 134.5971 -113.0838 11.5009 3.0974 -178.0672 100.4053 -15.8747 -140.5893 -73.4819 170.2381 45.5235 -171.1496 8.6182 2.7544 -177.4778 59.1179 -123.7357 -114.0565 63.0898 -12.5464 106.5457 -131.1444 172.4941 -68.4138 53.8961 -177.04 3.1979 -2.0292 178.2087 -62.7365 177.9402 58.7723 122.7815 3.4582 -115.7097 -1.1365 -0.0329 -177.3756 1.7731 -176.662 -99.3575 141.0031 20.3812 16.3937 -103.2457 136.1324 140.5508 20.9114 -99.7105 -64.6604 113.6598 55.2279 -126.4519 175.4996 -6.1802 -178.8782 -59.4323 61.4705 61.2268 -179.3273 -58.4245 -59.1779 60.268 -178.8292 178.9048 -61.4911 59.349 -61.6269 57.9772 178.8173 58.7741 178.3782 -60.7817 179.8388 -60.1366 59.5704 60.452 -179.5233 -59.8164 -59.9179 60.1067 179.8137 -179.0072 -57.9151 59.1423 -57.0377 64.0544 -178.8882 59.3271 -179.5808 -62.5234 -179.9386 -58.0136 57.9735 58.0577 -180.0172 -64.0301 -58.1353 63.7898 179.7769 -69.2607 171.5471 53.4646 169.0392 49.847 -68.2354 52.8351 -66.3572 175.5604 179.8097 -58.1401 57.8514 57.9211 -180.0287 -64.0372 -58.0132 64.0371 -179.9715 151.8023 -29.419 -87.253 91.5258 27.3816 -153.8397 -179.9703 -57.8537 57.8719 57.8408 179.9574 -64.317 -57.9141 64.2025 179.9281 59.6604 -59.9503 179.8397 -62.2154 178.174 57.9639 -178.4064 61.9829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.2825999999997 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0.26908 0.53335 0.01326 0.20336 -0.08783 0.00343 -0.02334 0.22764 -0.05961 -0.44732 -0.09369 -0.26260 0.68745 -0.15168 -0.14358 -0.83996 -0.81938 0.91416 -0.37014 -0.57115 -0.28696 -0.09731 0.35192 0.08652 0.21664 0.07853 -0.30078 -0.15380 0.13659 0.09965 0.03609 0.06171 -0.01493 -0.03288 -0.03633 0.06435 0.02860 0.01189 -0.14727 -0.06900 -0.11773 0.08049 0.11932 -0.03370 -0.05703 0.21381 0.17492 -0.18164 -0.39591 0.11923 -0.02839 0.11184 0.87365 -0.10161 -0.13374 0.54085 -0.37635 0.13639 -0.01840 -0.47430 -0.67200 -0.47169 -0.45648 0.30887 -0.13057 0.08215 0.38285 -0.47513 -0.10284 0.14728 -0.06411 -0.06133 0.37390 -0.16939 0.36746 -0.28526 0.17499 0.13927 -0.02947 0.16423 0.72023 -0.12466 0.18095 -0.16440 0.02046 0.04781 -0.28953 -0.12824 0.06434 -0.10955 -0.11129 -0.15268 0.27976 -0.26709 -0.09969 0.07794 0.23405 0.45759 -0.03638 0.11443 0.07882 0.02705 0.23366 -0.07500 0.19658 -0.63710 0.26159 -0.18592 0.24425 0.04080 0.59418 0.12255 -0.61597 -0.11859 0.42862 0.20882 0.19574 -0.07906 0.14518 -0.40898 0.22014 0.01757 0.43306 -0.30341 -0.32145 -0.16765 0.32521 1.06148 0.25850 -1.49002 -0.84894 -0.22705 -0.01341 -0.12120 0.07733 -0.48424 0.03814 0.16043 0.25338 -0.50051 0.16952 -0.98400 1.39083 -0.34043 -0.09437 -0.11231 0.19990 0.04292 0.03685 0.34928 -0.28432 0.18743 0.27559 -0.21067 -0.08006 -0.15790 0.03709 0.03421 0.11901 0.10052 0.01071 0.00333 0.03279 -0.01432 0.00333 -0.03818 0.02128 -0.03801 0.01541 -0.00563 -0.00159 0.01335 -0.06315 -0.00109 0.03876 0.00895 -0.04835 0.00215 0.01768 -0.06352 0.01596 0.07438 0.06285 -0.01603 -0.00881 -0.00371 0.00105 0.00317 0.00507 0.00324 -0.00057 0.00022 0.00421 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 -1.5676 5.8960 2.1133 6.4565 -146.2873 -179.8012 -168.3908 21.2272 9.1316 -16.3857 18.5392 -14.9748 -3.5644 21.2272 9.1316 -16.3857 171.1822 87.2777 -16.6863 -25.4751 69.6630 30.7551 21.5724 0.1609 -7.9888 -20.3751 -9315.0923 -5692.2112 -710.4790 261.3750 100.1814 100.2202 -138.9085 15.3247 13.6345 -2625.4739 -1783.9002 -1082.1226 -50.8030 12.3806 -16.7497 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.2825999999997 AuxInfo=1/0/N:26,22,23,24,20,25,19,16,14,15,18,10,9,21,17,13,12,11,8,7,6,5,4,3,2,1/E:(2,3,4)/CRV:14.3,15.3,16.3,17.3,19.2,20.2,23.1,24.1/rA:56SOO1O1NNN2N2CCCC3C3CCCC3CCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s5;s6s9;;s3s5s6;s1s5s7;;s14;s14;s1s8s11;s15;s16;s6;s2s4s18;s11;s11;s11;s19;s25;s9;s10;s10;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2213107 0.1154527 0.0809205 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= 310 310 310 310 310 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 24310 NPrTT= 120930 LenC2= 19840 LenP2D= 58115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 1.35D-03 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 308 308 308 308 308 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1544.31737311127 -1543.82774999413 0.489623117141 -1544.66215082712 -0.834400832986 -1544.85212458977 -0.189973762649 -1545.00729495793 -0.155170368166 -1545.03493165423 -0.027636696301 -1545.03842704785 -0.003495393617 -1545.03900431003 -0.000577262177 -1545.03904978633 -0.000045476296 -1545.03905480344 -0.000005017117 -1545.03930298753 -0.000248184090 -1545.03930839665 -0.000005409113 -1545.03930549506 0.000002901590 -1545.03930907400 -0.000003578944 -1545.03930916972 -0.000000095719 -1545.03930917110 -0.000000001379 -1545.03930917165 -0.000000000555 -1545.03930917174 -0.000000000087 -1545.03930917176 -0.000000000020 -1545.03930917 19 1.540237622577e+03 -9.011155326400e+03 3.229595277951e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345350 IEndB= 345350 NGot= 939524096 MDV= 939303299 LenX= 939303299 LenY= 939195274 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. -6.16741871e-01 2.31968395e+00 8.31429493e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 16 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.034461651 0.059804882 0.034992394 -0.003253638 -0.009316901 -0.018842679 0.012116701 -0.025071643 -0.019255009 0.005630959 0.002857232 0.042862927 0.027709833 0.016502390 0.003096307 -0.014482848 -0.023732610 -0.020565372 0.024276830 -0.015833679 -0.014611557 0.001578788 -0.016349943 -0.006850602 0.004268900 -0.023306799 0.019833543 0.018966304 -0.004555255 0.003945381 -0.058084370 -0.019210840 0.009687552 0.013256648 0.022903612 0.009776085 0.023461592 0.002197016 -0.007727128 -0.002932369 0.010128693 -0.001350631 0.000286194 -0.001821958 0.007080444 0.005133186 -0.008123093 -0.001107390 -0.031324431 -0.028436635 -0.000304765 0.006556493 0.001831702 -0.008184271 -0.004775668 0.012330662 -0.000747370 -0.005850543 0.000929156 0.005056718 -0.022573032 0.023083618 -0.040096460 0.016493930 0.001307749 -0.002045594 0.013541414 -0.000457630 -0.005015085 0.012297632 0.003408549 -0.006758481 0.001389475 -0.005498783 0.000191662 -0.006712960 -0.000989662 0.000648878 -0.007928996 0.003895622 0.002000267 -0.002815809 0.006119450 0.012647004 -0.004723903 0.007848825 0.002287963 0.001302692 -0.005271164 -0.005666889 0.003586466 -0.004895938 0.005622078 -0.001717953 0.003709122 -0.005274625 -0.001359793 0.004023604 0.005335553 -0.001307977 0.004681327 0.005959412 -0.003089929 0.004772317 -0.005625611 0.002622903 0.007747908 0.001284319 0.001893967 -0.004038282 -0.002725437 0.001526060 -0.005270021 -0.006283182 0.002687048 -0.005719936 0.006323815 0.005756957 0.007776224 -0.004741735 -0.000839218 -0.005152705 -0.002600263 0.010267468 0.000581996 0.004897924 -0.003115977 -0.003875169 -0.003336493 0.003110307 -0.001377396 0.005868760 0.000572499 0.008548939 -0.000704929 -0.003988354 -0.002220202 0.004156889 -0.000061611 0.007389300 -0.000453703 0.002113014 -0.003207645 -0.005038094 -0.006091913 0.003274446 0.000917738 0.003319342 -0.002160159 -0.003666889 0.003430627 -0.001923817 0.004344369 -0.000571931 0.005559064 0.005748509 -0.001210569 0.005779555 -0.005338701 0.001492391 -0.005094732 0.005305759 0.000655593 -0.004633536 -0.005654180 -0.008026769 -0.001446826 0.000700877 0.059804882 0.012783465 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1545.08190712773 -1545.08197246665 -0.000065338925 -1545.08197246779 -0.000000001133 -1545.08197283078 -0.000000362988 -1545.08197299088 -0.000000160106 -1545.08197302360 -0.000000032715 -1545.08197302496 -0.000000001365 -1545.08197302517 -0.000000000206 -1545.08197302512 0.000000000050 -1545.08197303 9 1.538448637647e+03 -8.845925680921e+03 3.148535791340e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345350 IEndB= 345350 NGot= 939524096 MDV= 939303299 LenX= 939303299 LenY= 939195274 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.129283 -18.818449 -18.776687 -18.745198 -14.061277 -14.045917 -14.040489 -14.036344 -10.043352 -10.036444 -10.023075 -10.006868 -9.974954 -9.968545 -9.940886 -9.939796 -9.922858 -9.903302 -9.894633 -9.894378 -9.892443 -9.889812 -9.889568 -9.888570 -9.883595 -9.880876 -7.730364 -5.751136 -5.748317 -5.742518 -1.022339 -0.984097 -0.955092 -0.947796 -0.906404 -0.864253 -0.783390 -0.750324 -0.740327 -0.721137 -0.718793 -0.707527 -0.680047 -0.668967 -0.635103 -0.626396 -0.621760 -0.613507 -0.578806 -0.568507 -0.567014 -0.537658 -0.521551 -0.517522 -0.513385 -0.499464 -0.475159 -0.459780 -0.451927 -0.444533 -0.433713 -0.430691 -0.423995 -0.415754 -0.411769 -0.406685 -0.402772 -0.394475 -0.387995 -0.386491 -0.384292 -0.380285 -0.376608 -0.369360 -0.367417 -0.360873 -0.357709 -0.351670 -0.348608 -0.344733 -0.339553 -0.334035 -0.324971 -0.323767 -0.319323 -0.318049 -0.306986 -0.301543 -0.298290 -0.297551 -0.284666 -0.282087 -0.280952 -0.275152 -0.270001 -0.267486 -0.257925 -0.256219 -0.246343 -0.234111 -0.226089 -0.218727 -0.212870 -0.081072 -0.061596 -0.033014 -0.022528 -0.009920 0.022667 0.048009 0.054171 0.066921 0.072894 0.077133 0.079195 0.084866 0.088448 0.094446 0.099824 0.105838 0.111275 0.115581 0.116631 0.119932 0.123932 0.127061 0.132715 0.138849 0.140541 0.143855 0.146991 0.151059 0.153656 0.157235 0.160448 0.161554 0.165345 0.166351 0.166901 0.169000 0.175356 0.175817 0.180821 0.183777 0.185464 0.188981 0.192315 0.194546 0.199560 0.202815 0.203511 0.205681 0.210121 0.216550 0.223221 0.226244 0.231989 0.238511 0.241152 0.242243 0.247520 0.249315 0.257133 0.263670 0.273108 0.276907 0.277237 0.279498 0.287345 0.287801 0.299416 0.302761 0.303976 0.306173 0.310645 0.316252 0.317476 0.324749 0.327986 0.328908 0.330910 0.341878 0.345487 0.352368 0.354199 0.361962 0.365770 0.371702 0.377137 0.386242 0.388500 0.391221 0.395062 0.403117 0.407409 0.417815 0.423860 0.428586 0.440499 0.447024 0.460275 0.465118 0.475352 0.478086 0.482693 0.484733 0.487267 0.502105 0.505500 0.507990 0.515483 0.520885 0.523777 0.534095 0.543718 0.551820 0.561671 0.577765 0.585386 0.596422 0.622049 0.624462 0.629266 0.638616 0.651727 0.663070 0.683383 0.689462 0.699206 0.720889 0.725550 0.752473 0.768694 0.793980 0.801745 0.812266 0.828987 0.852416 0.853342 0.858527 0.869628 0.879445 0.884530 0.895831 0.905183 0.909320 0.922561 0.926189 0.931999 0.941104 0.949292 0.957559 0.959747 0.971365 0.992887 1.002590 1.003454 1.019097 1.021407 1.038401 1.045547 1.054613 1.062755 1.077114 1.082116 1.086793 1.090633 1.101547 1.104907 1.109010 1.118336 1.136736 1.143537 1.147907 1.156162 1.159119 1.167389 1.168237 1.187299 1.197603 1.225416 1.236763 1.249122 1.253493 1.271822 1.275906 1.294388 1.327107 1.344706 1.380011 1.402729 1.435311 1.468987 1.543540 1.558558 1.675467 1.685859 1.738734 5.112073 5.161496 5.244397 7.448421 22.376029 22.381451 22.444510 22.448959 22.495155 22.497216 22.536726 22.566166 22.586960 22.591913 22.603303 22.624282 22.635668 22.642002 22.659956 22.675485 22.693052 22.700466 31.443781 31.474080 31.502486 31.554440 41.495460 41.540219 41.545719 191.709131 121.095841 29.115246 29.116864 29.117388 22.044294 22.046021 22.046642 22.046292 15.957350 15.958259 15.959548 15.955191 15.953326 15.957086 15.959903 15.957791 15.955720 15.958145 15.956402 15.956611 15.957945 15.958073 15.958919 15.958107 15.956305 15.957726 18.392705 17.456334 17.459586 17.469826 2.422625 2.209557 2.018496 2.711158 2.347049 2.005879 1.766917 1.795516 1.491484 1.947067 1.499017 1.714991 1.486843 1.603741 1.605593 1.340951 1.410794 1.565279 1.725925 1.645541 1.582667 1.577334 1.603340 1.355856 1.255595 1.644598 1.430944 1.487229 1.592370 1.252384 1.445833 1.317776 1.062114 1.269996 1.701124 1.206556 1.280986 1.529716 1.234584 1.194427 1.244456 1.219416 1.247574 1.486563 1.487122 1.475401 1.640074 1.467254 1.132221 1.191323 1.148762 1.322746 1.817754 1.131970 1.351629 1.434242 1.158398 1.229744 1.223862 1.301450 1.331604 1.296602 1.863103 1.035156 1.628735 1.785365 1.901097 1.921786 2.143003 2.263569 2.241889 2.153057 1.968093 1.937545 2.254616 2.187784 2.119313 2.325229 2.455528 2.001606 2.119638 1.235024 1.286169 1.302840 1.216490 1.059822 1.295074 1.001451 1.496405 1.471125 1.035566 1.161101 1.308578 1.745632 1.550224 1.578798 1.334244 1.527018 1.497081 1.133394 1.340139 1.036082 1.114052 1.328150 1.137218 1.292938 1.229508 1.267381 1.220564 1.105407 1.319065 1.142493 1.157920 1.361483 1.199602 1.535357 1.212145 1.337875 1.279211 1.201022 1.295303 1.518657 1.476676 1.556739 1.421149 1.831914 1.547062 1.678119 1.773743 1.757093 1.644630 1.403856 1.561017 1.824400 1.477137 1.404736 1.386644 1.369589 1.830917 1.925609 1.644129 1.667680 1.605013 1.158766 1.657173 1.704376 1.824719 1.734558 1.809551 1.641707 1.576836 2.000672 1.849643 1.754604 1.890150 1.747132 2.019837 1.859926 1.451784 2.037625 2.018452 2.454031 2.026500 2.424642 2.345055 2.440221 2.268246 2.152477 1.887956 2.004360 2.194214 2.384406 2.119204 2.002517 2.265608 2.642099 2.561627 2.150398 2.303182 2.284011 2.069810 2.065021 3.057441 2.285536 2.946675 2.128456 2.132670 1.984174 2.177521 1.998911 2.006947 1.945317 2.101462 2.270415 2.254375 2.285229 2.427246 2.352184 2.300386 2.288505 2.338292 2.577172 2.392394 2.541633 2.663262 2.613272 2.809202 2.894475 2.871521 2.637314 2.748654 2.914890 2.885513 2.822532 2.773575 2.956362 2.878580 2.839068 2.609074 2.941244 3.081079 3.065193 3.122968 2.984986 2.881736 2.874209 3.020912 2.720025 2.811364 2.906652 2.660528 2.708154 2.716628 2.594848 2.582728 2.590967 2.662342 2.722491 2.677629 2.679714 2.695804 2.681139 2.628180 2.721308 2.587005 2.652624 2.607012 2.766749 2.607100 2.699689 2.821006 2.871684 2.935622 2.886435 3.173475 2.747632 2.799844 3.618716 3.193530 2.850708 3.296468 3.784020 3.878814 2.950227 4.210606 5.148915 4.949824 5.295093 13.856291 13.857785 13.859391 29.796087 57.396280 57.404486 57.405281 57.406205 57.407923 57.414504 57.392341 57.414337 57.384929 57.396201 57.407669 57.397337 57.396377 57.396105 57.384372 57.377499 57.376967 57.383705 80.089314 80.073205 80.067738 80.052517 105.849749 105.840269 105.845056 495.304835 1.538448637647D+03 PT29789.100S 2017-07-30T07:40:12.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 0.74103 1.22736 0.97760 1.00630 1.08880 0.84147 1.79415 1.80030 1.80457 0.21035 0.20884 0.20896 0.65937 0.74438 0.79031 0.32547 0.51133 0.74723 1.13235 0.85922 0.95334 0.87850 1.21034 1.05292 1.18966 0.38252 0.17251 0.35549 1.13248 0.85918 0.97651 0.83939 1.25992 1.08503 1.05320 0.38189 0.27607 0.32004 1.13248 0.85918 0.97459 0.84323 1.08662 1.22865 1.08484 0.38677 0.41004 0.20405 1.15904 0.83114 0.81551 0.68064 0.98592 0.99275 1.15781 0.13553 0.09182 0.33859 1.15908 0.83122 0.81206 0.66996 0.97529 1.02466 1.11266 0.11110 0.19178 0.27802 1.15990 0.83007 0.90082 0.77227 0.99788 0.92707 0.95062 0.11476 0.11131 0.25502 1.15998 0.82998 0.90802 0.78692 0.84338 1.09275 0.92093 -0.00332 0.24591 0.23805 1.17434 0.81406 0.74907 0.56468 0.93571 0.75595 0.88019 0.07244 -0.00849 0.13603 1.17423 0.81414 0.73579 0.63655 0.84277 0.92311 0.91419 0.04881 0.17584 0.17227 1.17435 0.81399 0.72305 0.51340 0.84275 0.87439 0.85997 0.01087 0.00179 -0.02547 1.17442 0.81424 0.78849 0.10161 0.83176 0.86218 0.82318 0.17013 0.06339 0.12036 1.17427 0.81409 0.78370 0.36721 0.87362 0.89019 0.88104 0.12797 0.07620 0.22692 1.17425 0.81418 0.72464 0.61427 0.87574 0.87870 0.92554 0.05363 0.10216 0.20639 1.17426 0.81421 0.72532 0.61747 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0.000005804 0.000005082 0.000001767 -0.000000282 -0.000001514 0.000000645 0.000008326 -0.000002727 -0.000009162 0.000014607 -0.000000494 -0.000004958 0.000004690 0.000000622 -0.000006553 0.000000191 0.000011236 -0.000000287 0.000003827 -0.000009444 -0.000004580 -0.000001080 -0.000011872 0.000001204 0.000001076 -0.000005502 0.000000622 -0.000006792 0.000000286 -0.000001841 -0.000007363 0.000016419 -0.000001887 0.000011414 -0.000007273 -0.000015000 0.000000180 0.000005258 0.000000506 -0.000011305 0.000010438 -0.000004326 0.000000563 -0.000011096 -0.000003879 -0.000008006 0.000005280 -0.000001067 -0.000009045 -0.000005678 0.000002650 -0.000004498 0.000006399 0.000000395 0.000000477 0.000007636 0.000001204 0.000002323 0.000003552 -0.000002531 0.000002681 0.000003326 0.000003321 -0.000003843 0.000003380 -0.000001442 -0.000000757 0.000008827 -0.000000159 352.2825999999997 AuxInfo=1/0/N:26,22,23,24,20,25,19,16,14,15,18,10,9,21,17,13,12,11,8,7,6,5,4,3,2,1/E:(2,3,4)/CRV:14.3,15.3,16.3,17.3,19.2,20.2,23.1,24.1/rA:56SOO1O1NNN2N2CCCC3C3CCCC3CCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s5;s6s9;;s3s5s6;s1s5s7;;s14;s14;s1s8s11;s15;s16;s6;s2s4s18;s11;s11;s11;s19;s25;s9;s10;s10;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000103046 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C18H30N4O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 352.2825999999997 0 1 AuxInfo=1/0/N:26,22,23,24,20,25,19,16,14,15,18,10,9,21,17,13,12,11,8,7,6,5,4,3,2,1/E:(2,3,4)/CRV:14.3,15.3,16.3,17.3,19.2,20.2,23.1,24.1/rA:56SOO1O1NNN2N2CCCC3C3CCCC3CCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s5;s6s9;;s3s5s6;s1s5s7;;s14;s14;s1s8s11;s15;s16;s6;s2s4s18;s11;s11;s11;s19;s25;s9;s10;s10;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11776.inp" -scrdir="/scratch/" chk=000103046-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 000103046 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 32 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000242 0.000064 0.087049 0.023111 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.195562e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2613.8592555428 328 756 328 103 103 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 56 56 56 1.00e+00 60 F C18H30N4O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.2825999999997 AuxInfo=1/0/N:26,22,23,24,20,25,19,16,14,15,18,10,9,21,17,13,12,11,8,7,6,5,4,3,2,1/E:(2,3,4)/CRV:14.3,15.3,16.3,17.3,19.2,20.2,23.1,24.1/rA:56SOO1O1NNN2N2CCCC3C3CCCC3CCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s2s5;s6s9;;s3s5s6;s1s5s7;;s14;s14;s1s8s11;s15;s16;s6;s2s4s18;s11;s11;s11;s19;s25;s9;s10;s10;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2213107 0.1154527 0.0809205 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= 24310 NPrTT= 120930 LenC2= 19840 LenP2D= 58115. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 1.35D-03 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 308 308 308 308 308 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1544.40088564709 -1543.86836320077 0.532522446319 -1544.74065652341 -0.872293322640 -1544.88324883141 -0.142592307996 -1545.04232767825 -0.159078846843 -1545.07501462429 -0.032686946039 -1545.08050485209 -0.005490227808 -1545.08142333955 -0.000918487457 -1545.08147752833 -0.000054188778 -1545.08148413519 -0.000006606860 -1545.08172149313 -0.000237357936 -1545.08172379081 -0.000002297680 -1545.08171616830 0.000007622504 -1545.08172763454 -0.000011466243 -1545.08172803620 -0.000000401652 -1545.08172804314 -0.000000006944 -1545.08172804539 -0.000000002251 -1545.08172804545 -0.000000000056 -1545.08172804550 -0.000000000055 -1545.08172805 19 1.538449819282e+03 -8.845928119858e+03 3.148537316987e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345898 IEndB= 345898 NGot= 939524096 MDV= 939302751 LenX= 939302751 LenY= 939194726 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523204 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= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.32D-14 1.00D-09 XBig12= 3.66D+02 5.54D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.32D-14 1.00D-09 XBig12= 1.98D+02 2.66D+00. 168 vectors produced by pass 2 Test12= 2.32D-14 1.00D-09 XBig12= 5.93D-01 6.89D-02. 167 vectors produced by pass 3 Test12= 2.32D-14 1.00D-09 XBig12= 2.57D-04 1.25D-03. 91 vectors produced by pass 4 Test12= 2.32D-14 1.00D-09 XBig12= 2.68D-08 1.71D-05. 9 vectors produced by pass 5 Test12= 2.32D-14 1.00D-09 XBig12= 4.28D-12 1.79D-07. 3 vectors produced by pass 6 Test12= 2.32D-14 1.00D-09 XBig12= 1.30D-15 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 774 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.401 -23.760 267.195 -5.610 -3.155 185.448 452.557 -4.629 469.961 -27.710 -20.641 374.526 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9730S 2017-07-30T08:21:20.000+02:00 -88.12921 -18.81845 -18.77669 -18.74519 -14.06126 -14.04591 -14.04047 -14.03631 -10.04334 -10.03643 -10.02308 -10.00684 -9.97491 -9.96854 -9.94087 -9.93979 -9.92287 -9.90331 -9.89463 -9.89437 -9.89245 -9.88982 -9.88956 -9.88857 -9.88358 -9.88087 -7.73031 -5.75108 -5.74826 -5.74246 -1.02234 -0.98409 -0.95507 -0.94780 -0.90640 -0.86424 -0.78337 -0.75031 -0.74033 -0.72112 -0.71879 -0.70752 -0.68005 -0.66896 -0.63510 -0.62639 -0.62176 -0.61350 -0.57880 -0.56849 -0.56701 -0.53766 -0.52154 -0.51753 -0.51339 -0.49945 -0.47515 -0.45978 -0.45192 -0.44453 -0.43371 -0.43069 -0.42400 -0.41574 -0.41177 -0.40667 -0.40277 -0.39446 -0.38799 -0.38649 -0.38428 -0.38028 -0.37660 -0.36935 -0.36742 -0.36087 -0.35771 -0.35167 -0.34860 -0.34473 -0.33955 -0.33404 -0.32497 -0.32376 -0.31933 -0.31804 -0.30699 -0.30154 -0.29830 -0.29755 -0.28467 -0.28209 -0.28095 -0.27516 -0.27000 -0.26747 -0.25789 -0.25620 -0.24634 -0.23410 -0.22608 -0.21871 -0.21286 -0.08105 -0.06161 -0.03297 -0.02250 -0.00991 0.02272 0.04799 0.05417 0.06692 0.07290 0.07713 0.07919 0.08487 0.08844 0.09444 0.09983 0.10585 0.11127 0.11559 0.11663 0.11994 0.12394 0.12708 0.13273 0.13885 0.14053 0.14386 0.14700 0.15107 0.15366 0.15725 0.16046 0.16156 0.16536 0.16635 0.16692 0.16900 0.17536 0.17582 0.18083 0.18378 0.18547 0.18899 0.19233 0.19455 0.19958 0.20282 0.20352 0.20568 0.21013 0.21655 0.22323 0.22625 0.23200 0.23851 0.24116 0.24226 0.24753 0.24930 0.25718 0.26369 0.27315 0.27692 0.27725 0.27950 0.28738 0.28780 0.29947 0.30276 0.30398 0.30618 0.31064 0.31625 0.31750 0.32477 0.32801 0.32892 0.33094 0.34189 0.34549 0.35238 0.35422 0.36200 0.36578 0.37172 0.37714 0.38624 0.38855 0.39125 0.39504 0.40312 0.40743 0.41782 0.42389 0.42859 0.44053 0.44707 0.46030 0.46513 0.47535 0.47815 0.48271 0.48476 0.48728 0.50211 0.50553 0.50799 0.51554 0.52095 0.52382 0.53413 0.54373 0.55182 0.56169 0.57781 0.58545 0.59648 0.62211 0.62450 0.62926 0.63864 0.65176 0.66315 0.68339 0.68951 0.69925 0.72094 0.72554 0.75249 0.76871 0.79402 0.80174 0.81228 0.82900 0.85241 0.85334 0.85852 0.86966 0.87946 0.88453 0.89585 0.90521 0.90932 0.92258 0.92615 0.93201 0.94112 0.94930 0.95757 0.95975 0.97137 0.99289 1.00261 1.00345 1.01909 1.02142 1.03843 1.04555 1.05463 1.06276 1.07712 1.08212 1.08679 1.09064 1.10155 1.10490 1.10901 1.11835 1.13676 1.14355 1.14794 1.15616 1.15912 1.16740 1.16826 1.18731 1.19761 1.22542 1.23678 1.24915 1.25351 1.27185 1.27591 1.29440 1.32715 1.34474 1.38001 1.40274 1.43535 1.46901 1.54354 1.55855 1.67546 1.68590 1.73880 5.11212 5.16157 5.24449 7.44849 22.37604 22.38146 22.44453 22.44898 22.49516 22.49722 22.53673 22.56617 22.58697 22.59193 22.60331 22.62428 22.63567 22.64201 22.65996 22.67549 22.69306 22.70048 31.44380 31.47409 31.50251 31.55446 41.49546 41.54022 41.54573 191.70920 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 S O O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.242550 -0.267957 -0.226070 -0.240852 -0.219873 -0.152456 0.001958 -0.055956 -0.035787 -0.393419 0.199562 0.270235 -0.187786 -0.370657 -0.382410 -0.364634 -0.135360 -0.540038 -0.345138 -0.614206 0.292733 -0.681818 -0.682547 -0.681697 -0.357251 -0.696195 0.297986 0.247361 0.249703 0.184418 0.216073 0.207482 0.223822 0.194413 0.184041 0.242967 0.248107 0.182039 0.187586 0.230561 0.274408 0.227977 0.219031 0.230539 0.220788 0.218383 0.212646 0.233948 0.200268 0.230177 0.233013 0.197105 0.194178 0.210620 0.208564 0.216863 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S O O O N N N N C C C C C C C C C C C C C C C C C C 0.242550 -0.267957 -0.226070 -0.240852 -0.219873 -0.152456 0.001958 -0.055956 0.262200 0.103645 0.199562 0.270235 -0.187786 0.029835 0.048894 0.013820 -0.135360 -0.048964 0.024487 0.118739 0.292733 -0.011459 -0.017570 -0.018239 0.034032 -0.060149 0.00000 -6.97146555e-01 -2.02341369e+00 5.55032366e-01 3.07400787e+02 -2.37604309e+01 2.67194507e+02 -5.61012531e+00 -3.15488962e+00 1.85448401e+02 -28.3061 -9.8944 -4.1774 -2.2477 -0.0022 -0.0010 -0.0009 6.4284 13.4700 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -25.5869 0.8156 13.4069 18.8790 26.9078 31.5899 36.1568 42.2936 54.4696 66.2041 73.8892 100.1292 104.0148 115.2006 123.3540 131.8500 149.6898 157.9593 177.1417 189.0535 193.8735 216.5469 222.8262 229.7084 231.6306 240.6514 257.5040 265.2483 271.7848 283.0227 299.1931 316.2289 337.1650 343.8244 356.6417 401.9413 409.9355 436.4171 440.9538 485.1007 514.6398 525.7134 544.3563 564.8479 600.2611 615.1983 628.0444 628.7646 635.9867 693.0428 705.2847 721.3983 731.9214 753.5910 776.1223 792.4240 808.4951 836.4728 851.8635 863.7105 891.0667 901.9213 924.2457 933.5617 951.6435 956.1635 975.1102 979.5914 996.4801 1001.8999 1012.1372 1019.7818 1023.9966 1034.4433 1039.2995 1054.6752 1071.4888 1079.0114 1085.4589 1091.3475 1114.8279 1125.4108 1133.0850 1157.6950 1189.1635 1197.1212 1199.1373 1203.1108 1213.0039 1218.2192 1241.2497 1247.9147 1249.8490 1274.1142 1281.9292 1285.6003 1286.7439 1290.1574 1298.1911 1321.0521 1331.8305 1343.0895 1348.4682 1351.5701 1359.2861 1373.3244 1377.3271 1384.0661 1395.5041 1396.7909 1431.4212 1434.0768 1441.8611 1450.0491 1455.5416 1460.7173 1461.6635 1462.9314 1464.4064 1471.4676 1471.9744 1474.4345 1474.9368 1477.3308 1477.6481 1479.9749 1485.5928 1487.1369 1496.2627 1499.7483 1645.1888 1708.8690 2946.2475 2952.6596 2959.7074 2965.4381 2967.6689 2970.3339 2976.7105 2977.0522 2979.5175 2980.2564 2984.4833 2992.1695 2992.2820 2999.6665 3016.7725 3031.8606 3041.3646 3049.8923 3053.8608 3066.1084 3067.0884 3071.1229 3074.0324 3079.4670 3083.4060 3084.0598 3087.2780 3093.1176 3102.9333 3105.9142 2.2586 6.1421 3.3355 4.5534 2.7850 5.2635 3.8226 4.9454 4.3751 3.3947 4.4858 2.4787 2.3003 3.4390 2.7383 3.0556 1.8914 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