Gaussian 09 GINC-KIMIK2064 CBGUSER 000250874 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 224.17329999999987 0 1 AuxInfo=1/0/N:16,15,18,17,11,12,14,13,8,10,5,4,6,7,9,3,2,1/rA:44ONNCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s4;s4s5;s1s2s4;s3s5;s6;s7;s2;s3;s11;s12;s13s15;s14s16;s4;s5;s6;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8658.inp" -scrdir="/scratch/" chk=000250874.chk nprocshared=4 mem=3GB #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 000250874 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 16 14 14 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 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 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 2 2 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 (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 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 9 44 6 9 13 7 10 14 7 8 9 19 6 8 10 20 11 21 12 22 23 24 25 26 27 15 28 29 16 30 31 17 32 33 18 34 35 17 36 37 18 38 39 40 41 42 43 1.4656 0.9642 1.4978 1.4665 1.4974 1.5021 1.5001 1.5027 1.5497 1.5346 1.5469 1.1198 1.5543 1.5355 1.5455 1.1179 1.5452 1.1252 1.5447 1.1247 1.1082 1.103 1.1182 1.1128 1.1148 1.533 1.1032 1.111 1.5335 1.1037 1.1096 1.5386 1.1112 1.1123 1.5381 1.1114 1.1113 1.5335 1.1063 1.1056 1.5336 1.1061 1.1056 1.1094 1.1042 1.1093 1.1042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 9 7 7 10 7 7 7 8 8 9 6 6 6 8 8 10 2 2 2 5 5 11 3 3 3 4 4 12 4 4 4 5 5 23 1 1 1 2 2 4 3 3 3 5 5 26 6 6 6 15 15 28 7 7 7 16 16 30 2 2 2 17 17 32 3 3 3 18 18 34 11 11 11 17 17 36 12 12 12 18 18 38 13 13 13 15 15 40 14 14 14 16 16 42 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 44 9 13 13 10 14 14 8 9 19 9 19 19 8 10 20 10 20 20 5 11 21 11 21 21 4 12 22 12 22 22 5 23 24 23 24 24 2 4 25 4 25 25 5 26 27 26 27 27 15 28 29 28 29 29 16 30 31 30 31 31 17 32 33 32 33 33 18 34 35 34 35 35 17 36 37 36 37 37 18 38 39 38 39 39 15 40 41 40 41 41 16 42 43 42 43 43 112.4475 117.0461 111.8882 113.4785 112.9154 110.3937 109.542 108.9697 113.6958 108.5181 109.9428 109.2388 106.3706 108.2063 115.2938 106.9281 109.9433 109.3592 106.959 111.4991 108.5851 110.0525 111.2746 107.0201 108.3574 110.568 108.6553 111.1076 111.5805 106.8804 108.0295 107.3364 109.6724 111.1978 111.0914 111.2724 106.3056 112.4087 101.3261 106.8592 115.9701 108.2239 111.6292 114.0296 112.3544 105.953 108.064 108.9804 107.1976 110.9926 109.9441 108.9565 110.533 109.4627 106.8483 110.5926 110.0005 109.4046 110.6018 109.406 106.7506 109.5027 108.525 112.1836 109.3104 109.7154 107.5425 109.62 107.808 112.9844 109.2707 109.9662 107.0851 109.8639 110.3132 110.0689 110.2631 110.1272 106.1463 109.8632 110.3 110.0832 110.2631 110.1541 106.1184 110.8871 109.1395 109.7909 109.4902 110.7242 106.7063 111.1352 109.0356 109.7893 109.4769 110.6538 106.6327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 44 44 44 9 9 9 13 13 13 6 6 6 13 13 13 6 6 6 9 9 9 10 10 10 14 14 14 7 7 7 14 14 14 7 7 7 10 10 10 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 7 8 8 8 19 19 19 8 8 8 10 10 10 20 20 20 6 6 6 10 10 10 20 20 20 6 6 6 8 8 8 20 20 20 2 2 2 5 5 5 21 21 21 3 3 3 4 4 4 22 22 22 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 2 2 2 32 32 32 33 33 33 3 3 3 34 34 34 35 35 35 11 11 11 36 36 36 37 37 37 12 12 12 38 38 38 39 39 39 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 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 9 9 9 6 6 6 6 6 6 9 9 9 9 9 9 13 13 13 13 13 13 7 7 7 7 7 7 10 10 10 10 10 10 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 2 4 25 5 11 21 5 11 21 1 4 25 1 4 25 17 32 33 17 32 33 4 12 22 4 12 22 5 26 27 5 26 27 18 34 35 18 34 35 3 12 22 3 12 22 3 12 22 5 23 24 5 23 24 5 23 24 1 2 25 1 2 25 1 2 25 2 11 21 2 11 21 2 11 21 4 23 24 4 23 24 4 23 24 3 26 27 3 26 27 3 26 27 15 28 29 15 28 29 15 28 29 16 30 31 16 30 31 16 30 31 17 36 37 17 36 37 17 36 37 18 38 39 18 38 39 18 38 39 15 40 41 15 40 41 15 40 41 16 42 43 16 42 43 16 42 43 13 40 41 13 40 41 13 40 41 14 42 43 14 42 43 14 42 43 -63.5752 171.9761 55.0076 -43.1276 -166.0753 75.4712 -176.5356 60.5168 -57.9368 -77.8762 38.0455 164.3462 54.8202 170.742 -62.9573 -60.3685 -179.621 61.6983 164.4963 45.2437 -73.437 -51.996 -174.7695 66.5132 -174.9935 62.2331 -56.4843 48.5334 -74.8637 168.3892 172.0032 48.6061 -68.1411 -61.2369 179.9134 61.7861 173.8204 54.9707 -63.1566 60.9297 -178.0176 -60.1228 -62.0768 58.9758 176.8706 179.7844 -59.163 58.7318 -64.6727 174.5335 57.2461 60.5523 -60.2414 -177.5289 176.9242 56.1304 -61.1571 -161.8759 76.118 -48.4473 75.6522 -46.3539 -170.9193 -42.5072 -164.5133 70.9214 57.4078 178.8051 -62.9886 -66.1358 55.2615 173.4679 175.1096 -63.4931 54.7133 -66.9115 52.9816 171.2163 59.802 179.6951 -62.0702 176.9559 -63.151 55.0837 70.0893 -164.2187 -48.0474 -52.5322 73.1598 -170.6689 -171.1732 -45.4812 70.6901 -58.0282 179.3638 62.5786 178.8888 56.2809 -60.5044 61.4913 -61.1167 -177.902 -59.5632 177.9727 61.0116 178.2766 55.8125 -61.1486 61.0745 -61.3896 -178.3507 56.1553 -65.607 177.5891 178.4216 56.6593 -60.1446 -64.1515 174.0862 57.2823 55.9302 -65.8232 177.4063 178.0422 56.2889 -60.4816 -64.6438 173.6029 56.8324 57.0111 -63.6824 179.6847 175.7782 55.0847 -61.5481 -66.5221 172.7844 56.1515 57.1834 -63.5823 179.9342 175.1257 54.36 -62.1235 -67.6064 171.6279 55.1444 -55.4093 65.0763 -177.5402 66.3829 -173.1315 -55.748 -176.8082 -56.3226 61.0609 -54.692 65.8135 -176.9429 67.0834 -172.4112 -55.1675 -176.1256 -55.6202 61.6234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 12880 NPrTT= 64002 LenC2= 12145 LenP2D= 39817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.05D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00398 0.00484 0.00511 0.00553 0.00566 0.00615 0.00667 0.00812 0.00967 0.01106 0.01240 0.01268 0.01931 0.02159 0.02583 0.02766 0.02997 0.03166 0.03327 0.03922 0.04022 0.04031 0.04204 0.04325 0.04338 0.04432 0.04507 0.04604 0.04780 0.04851 0.04858 0.04898 0.04912 0.05074 0.05120 0.05288 0.05484 0.05600 0.05698 0.05935 0.05963 0.06010 0.06052 0.06320 0.06588 0.06872 0.06931 0.07268 0.07408 0.07830 0.07834 0.07845 0.07893 0.07998 0.08068 0.08123 0.08268 0.08502 0.08669 0.09054 0.09166 0.09417 0.10034 0.10805 0.11165 0.11977 0.11987 0.12873 0.13571 0.14472 0.15225 0.15766 0.16084 0.16122 0.17218 0.17563 0.18416 0.20277 0.20379 0.21337 0.22577 0.24240 0.26047 0.26201 0.26892 0.27169 0.27512 0.27685 0.28031 0.28135 0.28273 0.28418 0.28760 0.29051 0.30164 0.30425 0.30918 0.31162 0.31308 0.31669 0.31680 0.31791 0.31877 0.32048 0.32266 0.32379 0.32418 0.32456 0.32478 0.32655 0.32672 0.32698 0.32750 0.32785 0.32994 0.33008 0.33073 0.33128 0.33227 0.33240 0.33290 0.33338 0.33450 0.33724 0.36591 0.54000 RFO step: Lambda=-3.99787417D-07. 1 2 3 0.00159347 0.00000106 0.00000000 0.00000116 0.00000103 0.00000103 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 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 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 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 2.88716 1.87235 2.81710 2.73052 2.79549 2.81535 2.79773 2.80108 2.94018 2.91820 2.91141 2.08966 2.94218 2.91862 2.92064 2.09581 2.92388 2.12153 2.92333 2.13457 2.08640 2.09341 2.09513 2.12706 2.09109 2.91844 2.09418 2.08993 2.91794 2.09377 2.09176 2.91330 2.09501 2.11893 2.91154 2.09230 2.12687 2.91966 2.09814 2.09139 2.91931 2.09790 2.09160 2.09165 2.09276 2.09210 2.09258 1.88065 2.07419 1.98068 1.99500 1.98142 1.95228 1.93892 1.92556 2.01826 1.86624 1.88309 1.92045 1.84779 1.91436 2.02425 1.85307 1.88434 1.91860 1.86736 1.96926 1.90296 1.90059 1.96517 1.84846 1.87340 1.96876 1.91353 1.90353 1.97370 1.83260 1.86615 1.85978 1.91590 1.92857 1.94636 1.92519 1.88842 1.99116 1.79425 1.85552 1.98690 1.88169 1.95067 1.97104 1.94123 1.88493 1.86586 1.94030 1.85770 1.94688 1.90356 1.89342 1.93086 1.90094 1.88684 1.94080 1.90466 1.89974 1.93336 1.90021 1.88391 1.94675 1.88762 1.94400 1.92146 1.88790 1.87492 1.94909 1.88730 1.93677 1.92226 1.89917 1.86758 1.91438 1.91401 1.92880 1.90935 1.92983 1.86686 1.91472 1.91134 1.92953 1.90989 1.93109 1.86661 1.92003 1.90131 1.91237 1.91160 1.93320 1.88473 1.92554 1.89957 1.91176 1.91108 1.93352 1.88153 -1.18184 2.94144 0.88958 -0.66678 -2.86394 1.38027 -3.08807 0.99796 -1.04102 -1.32566 0.72643 2.90106 1.09004 -3.14107 -0.96644 -1.00997 -3.12536 1.10134 2.81831 0.70292 -1.35357 -0.83077 -3.04706 1.19823 -3.04199 1.02491 -1.01299 0.89485 -1.20306 3.04774 3.11307 1.01516 -1.01722 -1.02778 3.13777 1.09452 3.02134 0.90370 -1.13955 0.93521 3.11917 -1.13563 -1.20746 0.97650 3.00489 3.02340 -1.07582 0.95256 -1.07170 3.10141 1.01999 1.14819 -0.96189 -3.04330 -3.12679 1.04632 -1.03509 -2.91166 1.20880 -0.92836 1.20654 -0.95619 -3.09334 -0.84907 -3.01180 1.13423 0.85156 3.01484 -1.22602 -1.28819 0.87509 2.91743 2.92376 -1.19615 0.84618 -1.11021 0.98025 3.07909 1.11049 -3.08223 -0.98339 -3.14147 -1.05101 1.04783 1.11373 -3.02889 -1.00819 -1.04174 1.09882 3.11953 -3.10607 -0.96550 1.05520 -0.98393 -3.12192 1.10990 3.09973 0.96174 -1.08963 1.07228 -1.06572 -3.11708 -1.00142 -3.13930 1.09184 3.06826 0.93038 -1.12166 1.05986 -1.07802 -3.13006 0.98524 -1.11197 3.11735 3.10749 1.01028 -1.04359 -1.10415 3.08182 1.02795 0.96877 -1.12765 3.10317 3.08999 0.99357 -1.05880 -1.12421 3.06255 1.01018 0.96934 -1.12622 3.09862 3.06493 0.96936 -1.08899 -1.17437 3.01325 0.95490 0.97764 -1.11956 3.11049 3.07489 0.97769 -1.07544 -1.16625 3.01973 0.96661 -0.95737 1.13195 -3.07423 1.14267 -3.05119 -0.97418 -3.08887 -0.99955 1.07746 -0.94266 1.14760 -3.06265 1.15465 -3.03827 -0.96534 -3.07612 -0.98586 1.08707 0.00025 0.00013 0.00003 0.00003 0.00007 0.00002 0.00007 0.00006 -0.00010 0.00000 -0.00004 0.00002 0.00002 -0.00002 -0.00005 0.00002 -0.00001 0.00000 -0.00003 0.00004 0.00000 0.00001 0.00000 0.00004 -0.00003 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00003 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00009 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00006 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00003 -0.00003 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00003 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00004 0.00000 0.00003 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00004 0.00001 0.00001 0.00003 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 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0.00000 -0.00005 -0.00002 0.00004 -0.00008 0.00002 0.00003 -0.00008 -0.00001 -0.00007 -0.00005 -0.00002 -0.00007 -0.00006 0.00003 0.00004 -0.00005 0.00004 0.00004 0.00003 0.00003 0.00002 0.00004 -0.00025 0.00019 -0.00017 -0.00020 0.00003 -0.00007 -0.00040 -0.00019 0.00012 0.00015 0.00015 0.00008 -0.00032 -0.00013 0.00010 0.00015 0.00015 -0.00001 -0.00026 -0.00016 -0.00018 0.00001 0.00032 0.00005 -0.00003 -0.00026 -0.00013 0.00008 0.00022 -0.00003 0.00014 0.00006 0.00006 0.00002 -0.00017 0.00016 -0.00013 -0.00019 -0.00038 0.00010 0.00032 0.00006 0.00008 0.00020 -0.00029 0.00002 -0.00001 -0.00011 0.00019 -0.00006 -0.00016 0.00007 0.00008 0.00001 0.00007 -0.00004 -0.00012 0.00000 0.00004 0.00004 0.00008 0.00005 0.00005 -0.00021 -0.00009 0.00015 0.00005 -0.00005 0.00001 -0.00010 -0.00007 0.00012 0.00009 -0.00006 0.00004 0.00001 0.00007 -0.00002 -0.00004 -0.00003 0.00007 -0.00005 0.00006 0.00000 -0.00005 0.00006 -0.00003 -0.00001 0.00003 0.00001 -0.00006 0.00003 -0.00008 -0.00001 0.00006 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0.00003 0.00023 0.00015 0.00017 0.00023 0.00013 0.00018 0.00008 -0.00002 0.00002 0.00022 0.00012 0.00017 -0.00017 -0.00022 -0.00013 -0.00014 -0.00019 -0.00009 -0.00004 -0.00009 0.00000 -0.00006 -0.00010 -0.00003 -0.00012 -0.00017 -0.00010 0.00002 -0.00003 0.00005 0.00011 0.00012 0.00007 0.00017 0.00018 0.00013 0.00015 0.00017 0.00011 -0.00004 -0.00008 -0.00005 0.00006 0.00002 0.00005 0.00004 0.00000 0.00003 0.00113 0.00021 0.00008 0.00001 0.00017 0.00008 0.00024 0.00017 -0.00030 0.00001 -0.00016 0.00011 -0.00012 -0.00008 -0.00004 0.00011 0.00002 -0.00001 0.00000 0.00020 -0.00003 -0.00004 -0.00002 0.00016 -0.00008 0.00000 0.00007 -0.00006 0.00010 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00003 0.00009 0.00003 -0.00001 -0.00006 0.00006 -0.00005 -0.00005 -0.00002 -0.00002 -0.00002 -0.00005 -0.00043 0.00020 0.00006 0.00007 -0.00056 -0.00008 -0.00025 0.00018 -0.00027 0.00009 0.00002 0.00006 -0.00007 -0.00014 0.00014 0.00005 -0.00005 -0.00004 0.00004 -0.00011 0.00027 -0.00023 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-0.00002 -0.00007 -0.00036 0.00003 0.00024 0.00018 -0.00002 -0.00005 -0.00002 0.00003 0.00004 0.00003 0.00013 -0.00011 -0.00002 -0.00009 0.00008 -0.00001 0.00007 0.00015 -0.00009 -0.00001 -0.00005 -0.00007 0.00003 0.00004 -0.00009 0.00000 0.00003 -0.00002 -0.00057 -0.00069 -0.00048 0.00046 -0.00007 0.00023 0.00031 -0.00022 0.00008 -0.00113 -0.00159 -0.00092 -0.00098 -0.00144 -0.00077 0.00033 0.00029 0.00035 -0.00003 -0.00007 -0.00002 -0.00150 -0.00138 -0.00151 -0.00005 0.00007 -0.00006 0.00080 0.00090 0.00085 -0.00038 -0.00028 -0.00033 -0.00006 -0.00004 -0.00002 0.00130 0.00132 0.00134 0.00136 0.00119 0.00136 0.00125 0.00109 0.00125 0.00167 0.00150 0.00166 -0.00028 -0.00015 -0.00013 -0.00036 -0.00023 -0.00021 -0.00065 -0.00052 -0.00050 0.00148 0.00168 0.00091 0.00146 0.00166 0.00090 0.00142 0.00162 0.00085 0.00068 0.00098 0.00106 0.00060 0.00089 0.00097 0.00059 0.00089 0.00097 -0.00088 -0.00064 -0.00083 -0.00070 -0.00046 -0.00065 -0.00093 -0.00069 -0.00088 0.00017 -0.00026 0.00005 0.00028 -0.00015 0.00015 0.00041 -0.00002 0.00028 -0.00011 -0.00011 -0.00019 -0.00019 -0.00019 -0.00027 -0.00042 -0.00043 -0.00050 0.00004 0.00013 0.00023 0.00049 0.00058 0.00068 0.00025 0.00034 0.00043 0.00012 0.00014 0.00014 0.00015 0.00016 0.00016 0.00010 0.00012 0.00012 -0.00017 -0.00007 0.00001 -0.00032 -0.00023 -0.00014 -0.00041 -0.00032 -0.00023 -0.00013 -0.00026 -0.00021 -0.00012 -0.00025 -0.00020 0.00011 -0.00002 0.00003 0.00000 -0.00004 0.00001 -0.00008 -0.00011 -0.00007 0.00031 0.00027 0.00031 -0.00002 0.00020 0.00008 -0.00008 0.00014 0.00002 0.00000 0.00022 0.00010 0.00010 0.00017 0.00016 -0.00001 0.00006 0.00006 -0.00002 0.00005 0.00004 2.88866 1.87260 2.81728 2.73030 2.79583 2.81554 2.79806 2.80143 2.93979 2.91816 2.91133 2.08969 2.94209 2.91844 2.92054 2.09584 2.92386 2.12150 2.92324 2.13458 2.08645 2.09345 2.09510 2.12710 2.09100 2.91840 2.09423 2.08991 2.91796 2.09377 2.09179 2.91324 2.09498 2.11885 2.91146 2.09225 2.12689 2.91962 2.09815 2.09137 2.91932 2.09790 2.09159 2.09166 2.09276 2.09210 2.09256 1.87998 2.07459 1.98057 1.99487 1.98088 1.95213 1.93827 1.92555 2.01811 1.86648 1.88326 1.92060 1.84740 1.91409 2.02449 1.85327 1.88444 1.91855 1.86714 1.96899 1.90304 1.90038 1.96567 1.84851 1.87321 1.96830 1.91360 1.90366 1.97383 1.83274 1.86616 1.85987 1.91618 1.92842 1.94608 1.92533 1.88834 1.99111 1.79369 1.85525 1.98734 1.88194 1.95081 1.97113 1.94077 1.88501 1.86599 1.94024 1.85792 1.94690 1.90358 1.89349 1.93084 1.90083 1.88687 1.94079 1.90455 1.89990 1.93335 1.90028 1.88380 1.94687 1.88756 1.94368 1.92146 1.88803 1.87506 1.94907 1.88723 1.93640 1.92229 1.89942 1.86776 1.91435 1.91396 1.92878 1.90938 1.92987 1.86690 1.91485 1.91123 1.92951 1.90979 1.93117 1.86661 1.92010 1.90146 1.91227 1.91159 1.93315 1.88466 1.92557 1.89962 1.91168 1.91108 1.93355 1.88151 -1.18240 2.94075 0.88910 -0.66632 -2.86401 1.38049 -3.08776 0.99774 -1.04094 -1.32679 0.72483 2.90013 1.08906 3.14068 -0.96720 -1.00963 -3.12507 1.10169 2.81828 0.70285 -1.35359 -0.83227 -3.04844 1.19671 -3.04203 1.02498 -1.01305 0.89565 -1.20216 3.04859 3.11269 1.01488 -1.01756 -1.02784 3.13773 1.09451 3.02264 0.90502 -1.13820 0.93657 3.12037 -1.13427 -1.20620 0.97759 3.00614 3.02507 -1.07432 0.95423 -1.07198 3.10126 1.01986 1.14783 -0.96212 -3.04351 -3.12743 1.04580 -1.03559 -2.91018 1.21047 -0.92745 1.20801 -0.95453 -3.09244 -0.84765 -3.01018 1.13508 0.85224 3.01582 -1.22496 -1.28759 0.87599 2.91840 2.92434 -1.19526 0.84715 -1.11108 0.97961 3.07827 1.10979 -3.08269 -0.98404 3.14079 -1.05170 1.04695 1.11390 -3.02915 -1.00814 -1.04146 1.09867 3.11968 -3.10565 -0.96553 1.05548 -0.98404 -3.12203 1.10971 3.09954 0.96155 -1.08990 1.07185 -1.06614 -3.11759 -1.00138 -3.13917 1.09207 3.06875 0.93096 -1.12099 1.06011 -1.07768 -3.12963 0.98536 -1.11183 3.11749 3.10763 1.01044 -1.04342 -1.10405 3.08194 1.02808 0.96860 -1.12773 3.10317 3.08967 0.99334 -1.05895 -1.12462 3.06224 1.00995 0.96921 -1.12648 3.09841 3.06480 0.96911 -1.08919 -1.17426 3.01323 0.95493 0.97765 -1.11960 3.11050 3.07482 0.97757 -1.07551 -1.16594 3.02000 0.96692 -0.95739 1.13215 -3.07414 1.14259 -3.05105 -0.97416 -3.08887 -0.99932 1.07756 -0.94256 1.14777 -3.06249 1.15464 -3.03821 -0.96528 -3.07614 -0.98581 1.08712 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000249 0.000023 0.006700 0.001593 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.845716e-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 1 1 2 2 2 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 9 44 6 9 13 7 10 14 7 8 9 19 6 8 10 20 11 21 12 22 23 24 25 26 27 15 28 29 16 30 31 17 32 33 18 34 35 17 36 37 18 38 39 40 41 42 43 1.5278 0.9908 1.4907 1.4449 1.4793 1.4898 1.4805 1.4823 1.5559 1.5442 1.5407 1.1058 1.5569 1.5445 1.5455 1.1091 1.5473 1.1227 1.547 1.1296 1.1041 1.1078 1.1087 1.1256 1.1066 1.5444 1.1082 1.1059 1.5441 1.108 1.1069 1.5417 1.1086 1.1213 1.5407 1.1072 1.1255 1.545 1.1103 1.1067 1.5448 1.1102 1.1068 1.1069 1.1074 1.1071 1.1073 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 9 6 6 9 7 7 10 7 7 7 8 8 9 6 6 6 8 8 10 2 2 2 5 5 11 3 3 3 4 4 12 4 4 4 5 5 23 1 1 1 2 2 4 3 3 3 5 5 26 6 6 6 15 15 28 7 7 7 16 16 30 2 2 2 17 17 32 3 3 3 18 18 34 11 11 11 17 17 36 12 12 12 18 18 38 13 13 13 15 15 40 14 14 14 16 16 42 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 44 9 13 13 10 14 14 8 9 19 9 19 19 8 10 20 10 20 20 5 11 21 11 21 21 4 12 22 12 22 22 5 23 24 23 24 24 2 4 25 4 25 25 5 26 27 26 27 27 15 28 29 28 29 29 16 30 31 30 31 31 17 32 33 32 33 33 18 34 35 34 35 35 17 36 37 36 37 37 18 38 39 38 39 39 15 40 41 40 41 41 16 42 43 42 43 43 107.7536 118.8426 113.4846 114.3051 113.5269 111.8575 111.0917 110.3267 115.6378 106.9278 107.8929 110.0339 105.8706 109.6845 115.9812 106.1731 107.965 109.9277 106.9918 112.8301 109.0316 108.896 112.5957 105.9088 107.3378 112.8017 109.6369 109.0642 113.0845 105.0002 106.9228 106.5575 109.7727 110.4992 111.5184 110.3052 108.1986 114.0852 102.8031 106.3136 113.8413 107.8129 111.7653 112.9321 111.2245 107.9985 106.9061 111.1707 106.4383 111.5481 109.0659 108.4852 110.6301 108.9156 108.1082 111.1995 109.1289 108.8468 110.7732 108.874 107.9399 111.5403 108.1525 111.3831 110.0916 108.1689 107.4252 111.6749 108.1343 110.9686 110.1372 108.8145 107.0044 109.6857 109.6647 110.5123 109.3974 110.5712 106.9634 109.7053 109.5117 110.5537 109.4284 110.6433 106.9491 110.0097 108.9371 109.5706 109.5265 110.7642 107.9871 110.3254 108.8376 109.536 109.497 110.7825 107.8036 -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 = 0.0001|-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 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 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 44 44 44 9 9 9 13 13 13 6 6 6 13 13 13 6 6 6 9 9 9 10 10 10 14 14 14 7 7 7 14 14 14 7 7 7 10 10 10 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 7 8 8 8 19 19 19 8 8 8 10 10 10 20 20 20 6 6 6 10 10 10 20 20 20 6 6 6 8 8 8 20 20 20 2 2 2 5 5 5 21 21 21 3 3 3 4 4 4 22 22 22 6 6 6 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 2 2 2 32 32 32 33 33 33 3 3 3 34 34 34 35 35 35 11 11 11 36 36 36 37 37 37 12 12 12 38 38 38 39 39 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 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 9 9 9 6 6 6 6 6 6 9 9 9 9 9 9 13 13 13 13 13 13 7 7 7 7 7 7 10 10 10 10 10 10 14 14 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 2 4 25 5 11 21 5 11 21 1 4 25 1 4 25 17 32 33 17 32 33 4 12 22 4 12 22 5 26 27 5 26 27 18 34 35 18 34 35 3 12 22 3 12 22 3 12 22 5 23 24 5 23 24 5 23 24 1 2 25 1 2 25 1 2 25 2 11 21 2 11 21 2 11 21 4 23 24 4 23 24 4 23 24 3 26 27 3 26 27 3 26 27 15 28 29 15 28 29 15 28 29 16 30 31 16 30 31 16 30 31 17 36 37 17 36 37 17 36 37 18 38 39 18 38 39 18 38 39 15 40 41 15 40 41 15 40 41 16 42 43 16 42 43 16 42 43 13 40 41 13 40 41 13 40 41 14 42 43 14 42 43 14 42 -67.7142 168.5322 50.9693 -38.2035 -164.0916 79.0835 -176.9332 57.1787 -59.6462 -75.9545 41.6211 166.2184 62.4544 180.0301 -55.3727 -57.8668 -179.0699 63.102 161.4774 40.2742 -77.5538 -47.5997 -174.5837 68.6535 -174.293 58.723 -58.0398 51.2714 -68.9302 174.6227 178.366 58.1644 -58.2827 -58.8873 179.7809 62.7115 173.1099 51.778 -65.2913 53.5837 178.7154 -65.0666 -69.1822 55.9495 172.1675 173.2281 -61.6402 54.5778 -61.4039 177.6975 58.4414 65.7864 -55.1121 -174.3683 -179.1516 59.9499 -59.3063 -166.8256 69.259 -53.191 69.1298 -54.7856 -177.2356 -48.6479 -172.5633 64.9867 48.7907 172.7375 -70.2455 -73.8076 50.1392 167.1562 167.5189 -68.5342 48.4828 -63.6101 56.1645 176.4191 63.6266 -176.5989 -56.3442 180.0071 -60.2184 60.0363 63.812 -173.5428 -57.765 -59.6873 62.9579 178.7358 -177.9645 -55.3193 60.4585 -56.3749 -178.8729 63.5924 177.6017 55.1036 -62.431 61.437 -61.061 -178.5956 -57.3771 -179.8686 62.558 175.7983 53.3067 -64.2666 60.7257 -61.7658 -179.3391 56.4499 -63.7112 178.6108 178.046 57.8849 -59.7931 -63.2634 176.5755 58.8974 55.5066 -64.6096 177.7983 177.0435 56.9272 -60.6649 -64.4124 175.4714 57.8793 55.5394 -64.5277 177.5376 175.6073 55.5402 -62.3945 -67.2866 172.6463 54.7117 56.0148 -64.1462 178.2182 176.1783 56.0173 -61.6183 -66.821 173.018 55.3824 -54.8533 64.856 -176.1402 65.4704 -174.8203 -55.8165 -176.9791 -57.2697 61.7341 -54.0105 65.7529 -175.4769 66.1565 -174.0801 -55.3099 -176.2489 -56.4855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.17329999999987 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5.402958 6.310296 2.520310 2.548576 2.593171 3.744256 0.000000 3.819301 3.958583 3.260394 2.193177 2.190896 3.505336 2.781129 1.107786 3.469982 2.708260 4.758842 4.237974 5.368686 4.356431 6.045054 5.194812 6.293327 5.434538 2.529074 2.531049 3.782103 2.534787 1.791687 0.000000 2.124865 2.072956 3.560175 2.206711 3.906060 3.429699 2.861375 3.482678 1.108696 4.340005 4.498818 2.764795 2.653449 4.749289 4.847566 4.227403 3.950474 4.752914 2.519253 4.947782 3.934561 3.831124 3.732730 4.355740 0.000000 5.377675 4.256265 2.159955 3.353149 2.160422 3.555519 2.846058 2.720009 4.403132 1.125593 4.064006 4.265439 5.665287 2.710322 5.577867 4.626401 6.042073 4.179994 4.150453 2.410713 4.296129 2.714143 3.715520 2.452467 5.129125 0.000000 5.549839 3.687911 2.104461 3.911471 2.201915 2.895730 3.417365 3.481132 4.387227 1.106557 2.738220 4.580671 4.850345 2.653250 4.215432 4.910545 4.807534 4.043724 4.945785 2.502011 3.820180 3.810751 4.359821 3.734294 5.037372 1.787836 0.000000 5.381687 3.431089 4.224926 4.933327 2.779921 2.177676 5.216364 4.241057 4.665110 3.279060 1.108190 6.312325 3.926857 5.187991 2.195264 7.053936 3.497990 6.305851 5.984662 2.602793 2.488756 5.878454 4.519869 4.921228 5.460009 4.072279 2.779861 0.000000 5.126841 2.730364 3.079228 4.331661 2.828670 2.168453 4.231112 4.189354 3.994389 2.728185 1.105944 5.030152 3.300042 3.905094 2.171538 5.624026 2.777403 4.776208 5.430672 3.270915 3.078945 5.062536 4.754712 4.922150 4.510787 3.775156 2.195679 1.792501 0.000000 4.293888 4.375546 3.437124 2.775724 4.949724 5.308343 2.178078 4.218631 3.346835 4.647853 6.319048 1.107974 5.362761 3.921601 7.106073 2.196688 6.383947 3.498459 2.542814 5.989696 6.038093 2.491116 4.886402 4.444650 2.887170 4.970644 5.509276 7.125970 5.963899 0.000000 4.148479 3.325535 2.737967 2.857810 4.457386 4.416690 2.173626 4.254554 2.806811 4.088600 5.118266 1.106912 4.124033 3.306745 5.728615 2.171482 4.888473 2.787059 3.228023 5.560225 5.294549 3.084955 4.967289 4.792605 2.192596 4.764436 4.692634 6.048321 4.642184 1.791197 0.000000 3.138805 2.106967 4.739768 4.049102 4.645064 3.421980 4.671498 4.823697 2.565283 5.248463 3.909827 4.650600 1.108632 5.899231 3.494847 5.866727 2.186321 5.937110 4.617582 5.505891 3.737771 5.756058 4.874000 5.882607 2.286445 6.272602 5.554191 4.964538 4.099502 5.019427 3.759793 0.000000 2.895584 2.157592 5.244047 4.288855 4.218924 2.798073 5.271514 4.500986 2.897619 5.253751 3.360710 5.719013 1.121288 6.586775 2.811483 7.024204 2.170720 7.000790 4.910185 4.793305 2.576373 6.245306 4.239492 5.607569 3.254128 6.222135 5.520486 4.191161 4.018732 6.077595 5.042023 1.797461 0.000000 6.643349 4.796666 2.108225 4.640711 4.074400 4.655865 3.405955 4.873058 5.213777 2.604731 4.491764 3.911865 5.879533 1.107196 5.680322 3.496913 5.794705 2.185008 5.506444 4.670776 5.736531 3.703692 5.921754 4.977786 5.433375 2.937107 2.330303 4.833916 3.549379 4.963237 4.114945 6.222763 6.812097 0.000000 6.492716 5.251156 2.158206 4.171307 4.185319 5.177412 2.763337 4.452478 5.197718 2.764902 5.500677 3.354216 6.555624 1.125489 6.817224 2.823766 6.854866 2.181519 4.770305 4.805883 6.164367 2.515359 5.556224 4.223024 5.433449 2.552085 3.107006 5.822233 4.770396 4.178616 4.022361 6.814614 7.402079 1.794843 0.000000 4.990516 3.340053 5.634128 5.609161 4.256240 2.830722 6.274499 5.271698 4.655284 5.141858 2.184464 7.039431 2.809875 6.790703 1.110290 8.052533 2.181573 7.536075 6.517906 4.367435 2.593219 7.169941 5.170230 6.246117 5.250283 6.100464 4.912178 2.518891 3.090969 7.695551 6.453349 3.831538 2.632194 6.604699 7.611353 0.000000 6.118018 3.932435 5.500175 6.215174 4.767549 3.518566 6.461564 6.033597 5.375215 5.139977 2.192656 7.086033 3.496895 6.344214 1.106717 7.807236 2.193972 7.000609 7.236243 4.953011 3.793600 7.389538 6.230000 6.927326 5.797109 6.151748 4.596173 2.542228 2.509163 7.923290 6.442942 4.348003 3.822278 5.919696 7.263261 1.781736 0.000000 6.367786 5.766113 3.366608 4.243529 5.582850 6.309197 2.828971 5.241263 5.171039 4.598351 6.965025 2.182161 6.917791 2.821262 8.012145 1.110163 7.549874 2.181717 4.339931 6.478437 7.243419 2.576046 6.208458 5.107828 4.939853 4.601016 5.238317 7.590288 6.303834 2.512228 3.089271 6.764300 7.791149 3.837358 2.652363 8.788423 8.612337 0.000000 6.474156 5.716906 3.941266 4.772253 6.263680 6.583657 3.514547 6.043643 5.203344 5.392092 7.103897 2.193031 6.560587 3.499805 7.860208 1.106825 7.104640 2.194807 4.911948 7.280948 7.552498 3.782357 6.924900 6.203783 4.634126 5.722454 5.894841 7.911659 6.382957 2.550291 2.502882 6.171089 7.525366 4.348604 3.838931 8.706044 8.403900 1.781556 0.000000 5.020313 2.779112 4.447647 5.048868 4.630498 3.378105 5.129102 5.505764 3.992531 4.787181 2.800695 5.271948 2.170107 5.272917 2.180683 6.019251 1.106855 5.445864 5.960083 5.330985 4.025854 6.216521 5.850271 6.471344 3.974790 5.912337 4.579387 3.817062 2.595200 6.057561 4.404933 2.480468 3.083558 5.147387 6.335388 3.094591 2.510117 6.980321 6.403391 0.000000 5.149181 3.447004 5.904740 5.923776 5.472031 3.964038 6.393516 6.235897 4.608935 6.039322 3.497500 6.601235 2.178738 6.913815 2.196972 7.557747 1.107443 7.145930 6.728548 6.016141 4.139766 7.476751 6.271752 7.299414 4.655916 7.144207 5.891664 4.357932 3.803815 7.217530 5.708370 2.534937 2.461140 6.828752 7.926712 2.503963 2.557784 8.501320 7.916289 1.791258 0.000000 6.336655 4.669013 2.778072 4.650297 5.162380 5.272377 3.370300 5.577678 4.824960 4.095352 5.301148 2.808093 5.437235 2.168174 6.037444 2.180318 5.496368 1.107094 5.312155 6.091627 6.369656 4.005131 6.529088 5.925350 4.513493 4.703127 4.172013 6.060526 4.376744 3.827073 2.613560 5.325146 6.516814 2.481197 3.092196 7.026258 6.362835 3.094128 2.505826 4.634698 6.364555 0.000000 7.511602 6.066034 3.450253 5.463927 5.946210 6.451040 3.944919 6.249671 6.054342 4.613602 6.535951 3.497044 7.035431 2.177400 7.498335 2.196969 7.147267 1.107346 5.989480 6.756545 7.544948 4.098073 7.304257 6.286358 5.844760 4.823715 4.715190 7.109188 5.589231 4.358152 3.813497 6.986057 8.069453 2.528334 2.476263 8.468367 7.793429 2.501293 2.562531 6.325880 8.071317 1.789287 0.000000 0.990807 2.746077 5.254024 3.262044 4.417019 3.675105 4.592464 3.819611 2.058909 5.490210 4.929441 4.915361 2.765448 6.648743 4.978717 6.436719 4.293168 6.935657 3.326653 5.145828 3.473790 5.364302 3.368676 4.789212 2.311601 6.210850 6.182397 5.716123 5.431489 4.829493 4.495968 2.693726 2.452378 7.235970 7.238068 4.874337 6.057343 7.012814 6.897571 4.866680 4.720595 6.717785 8.040400 0.000000 0.6186855 0.3409945 0.3106510 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= 227 227 227 227 228 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 12880 NPrTT= 64002 LenC2= 12156 LenP2D= 39871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.12D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 227 227 227 227 227 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -770.478794654101 -770.564442727037 -0.085648072936 -770.848380934808 -0.283938207771 -770.852014353204 -0.003633418396 -770.857524885116 -0.005510531912 -770.857605836380 -0.000080951264 -770.857627022936 -0.000021186555 -770.857740906438 -0.000113883503 -770.857742013375 -0.000001106936 -770.857742013687 -0.000000000312 -770.857742323974 -0.000000310287 -770.857742336630 -0.000000012657 -770.857742336847 -0.000000000216 -770.857742336884 -0.000000000037 -770.857742336875 0.000000000009 -770.857742337 15 7.670006939601e+02 -4.846844511790e+03 1.782557631180e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777352. IVT= 182894 IEndB= 182894 NGot= 402653184 MDV= 37200385 LenX= 37200385 LenY= 37146120 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.53286181e-01 2.80355239e-01 9.93762905e-02 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 8 7 7 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 0.002953201 -0.022498684 -0.020278920 -0.002671825 -0.002594310 -0.001147617 0.011027911 -0.001294157 -0.014888675 0.007869030 0.000954677 -0.000059240 -0.003571633 -0.001244040 -0.004353457 0.004805261 0.005375837 0.000667646 -0.006153865 0.001149610 0.008544177 -0.005818612 -0.006627595 -0.002316880 0.000317737 0.004525918 0.005088504 -0.006209568 0.006404041 0.010924879 0.001452023 0.000120739 0.000372289 0.000687279 -0.000323630 -0.000052958 0.013516070 0.005816465 0.000075204 -0.012831575 0.003093702 0.011016220 -0.003276563 0.006138429 -0.000240039 0.003831482 -0.000998397 0.006025787 -0.000755079 0.000891716 0.006459744 0.001005591 0.006214337 0.001429875 -0.002092281 0.009029471 0.001820404 0.000816575 0.000243480 0.005307024 0.001367124 0.001585549 0.000196042 0.000136767 0.000837960 -0.000538077 -0.000577780 0.002147721 0.000478875 0.004367999 0.000545348 -0.000659885 -0.002068717 0.003562553 -0.005371416 0.004210784 -0.001627105 -0.002829421 0.004319253 -0.003415566 -0.003836672 -0.001132964 -0.001007091 -0.003675591 -0.003162988 -0.002726328 0.001421178 0.000602614 -0.003212701 -0.001490114 0.001965313 0.001583133 -0.002397034 0.000701290 -0.000482068 -0.001689221 -0.003551618 -0.001842756 -0.002341864 0.000144296 -0.002411772 -0.000788697 0.002247891 -0.003969975 -0.004960280 -0.000781985 -0.002688636 -0.000615100 -0.000638792 0.001215525 0.000450198 0.000426622 -0.000516382 -0.002877219 0.000897106 0.000280818 0.001281925 0.000317959 -0.002159963 -0.001323017 -0.002648738 -0.000925543 0.001232171 -0.000522095 -0.001101738 -0.001777663 0.002378392 0.001369829 -0.001028716 -0.013898895 0.000581580 0.018745631 0.022498684 0.005205167 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -770.865989237524 -770.866007428370 -0.000018190846 -770.866005591264 0.000001837107 -770.866008071724 -0.000002480460 -770.866008106497 -0.000000034774 -770.866008108843 -0.000000002346 -770.866008108967 -0.000000000125 -770.866008108986 -0.000000000018 -770.866008109 8 7.668438306489e+02 -4.845761108047e+03 1.782049655362e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777352. IVT= 182894 IEndB= 182894 NGot= 402653184 MDV= 37200385 LenX= 37200385 LenY= 37146120 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13241 0.85939 0.94594 0.92756 1.15098 1.10854 1.15715 0.39074 0.40165 0.38904 1.15926 0.83095 0.81850 0.74469 1.03723 1.07874 0.93702 0.16669 0.23550 0.06378 1.15939 0.83082 0.82657 0.79264 1.01721 0.92193 1.07401 0.16382 0.05747 0.24245 1.17428 0.81398 0.71977 0.62093 0.86322 0.91036 0.86052 0.01883 0.12838 -0.00096 1.17431 0.81402 0.71843 0.61323 0.86250 0.86651 0.89417 0.01376 0.01961 0.13643 1.17438 0.81406 0.72848 0.58332 0.89698 0.88761 0.79555 0.10250 0.04945 -0.04137 1.17439 0.81403 0.72521 0.60027 0.88522 0.79856 0.89548 0.08569 -0.04591 0.07208 1.17426 0.81414 0.71771 0.66959 0.91415 0.88319 0.87296 0.23085 0.12529 0.13477 1.17453 0.81395 0.74525 0.61687 0.83248 0.71712 0.95603 0.06670 0.09357 0.26095 1.17433 0.81412 0.72745 0.66382 0.87479 0.92748 0.82850 0.10919 0.20148 0.14502 1.17427 0.81417 0.72278 0.64029 0.89659 0.87195 0.89833 0.14063 0.11736 0.17381 1.17428 0.81417 0.72256 0.63814 0.88715 0.90201 0.87647 0.12878 0.18163 0.12806 1.17433 0.81419 0.73084 0.63177 0.86349 0.90188 0.86527 0.12594 0.14350 0.13976 1.17434 0.81417 0.73221 0.62419 0.84690 0.87996 0.89960 0.11982 0.15084 0.12254 1.17430 0.81423 0.72154 0.63464 0.88305 0.91366 0.85815 0.14656 0.22113 0.06387 1.17430 0.81423 0.72185 0.63240 0.88004 0.85844 0.91596 0.14577 0.06323 0.21972 1.17429 0.81422 0.72419 0.62359 0.91428 0.86402 0.88039 0.15661 0.09773 0.13416 1.17429 0.81422 0.72372 0.62376 0.90778 0.87698 0.87479 0.14560 0.12780 0.12308 0.51431 0.26017 0.51675 0.28552 0.51428 0.28697 0.51165 0.31549 0.51181 0.23253 0.51491 0.27313 0.52173 0.23384 0.51118 0.31294 0.51883 0.25804 0.51445 0.29570 0.51330 0.25810 0.51413 0.29304 0.51339 0.27638 0.51682 0.27943 0.51170 0.30717 0.51728 0.27763 0.50995 0.32494 0.51315 0.29710 0.51555 0.26957 0.51317 0.29711 0.51563 0.27182 0.51211 0.28131 0.51401 0.29809 0.51239 0.28343 0.51405 0.29731 0.49291 0.17136 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 O N N 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 -0.463411 -0.072368 -0.086301 -0.109317 -0.112967 0.009040 -0.005001 -0.536900 -0.277463 -0.466205 -0.450188 -0.453256 -0.390970 -0.364566 -0.431138 -0.425920 -0.383473 -0.392010 0.225516 0.197738 0.198750 0.172864 0.255667 0.211961 0.244425 0.175879 0.223133 0.189841 0.228593 0.192829 0.210230 0.203752 0.181124 0.205093 0.165109 0.189742 0.214878 0.189716 0.212543 0.206582 0.187898 0.204180 0.188639 0.335733 0.00000 -9.71831437e-02 4.24804367e-01 2.19632892e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2470 1.0797 0.5583 1.2404 -105.1783 -115.4827 -106.0017 -0.5532 -2.6353 -3.7864 3.7092 -6.5951 2.8859 -0.5532 -2.6353 -3.7864 -9.7575 20.0852 3.2180 2.1804 -6.1685 6.4294 -8.2460 -9.6790 7.4896 7.9993 -3300.4425 -1478.2553 -1085.9807 0.1883 2.1961 -31.3852 -23.8480 18.4081 -6.3300 -764.6520 -721.3039 -402.9866 -11.5001 -16.7873 1.3980 0 -770.8660081 6.612E-9 5.263E-5 2.7577355,-4.9033271,2.1455915,-0.4112594,-1.9592887,-2.8151152 C01 [X(C15H26N2O1)] -0.0971831 0.4248044 0.2196329 @ -0.000017323 -0.000252606 -0.000186923 0.000051908 0.000001611 -0.000057901 -0.000048012 -0.000036067 0.000117562 0.000049783 0.000092217 -0.000054161 0.000013627 -0.000018899 0.000078952 0.000007768 0.000055792 -0.000049414 -0.000064425 -0.000086005 0.000025753 -0.000016442 0.000014874 0.000014037 0.000193154 0.000202273 0.000109279 -0.000111137 0.000015255 -0.000106879 -0.000021523 -0.000060585 0.000033761 -0.000008617 -0.000001147 -0.000050666 -0.000062955 -0.000009199 0.000099612 0.000066716 0.000122994 0.000002453 -0.000019706 0.000024301 0.000023984 0.000021244 0.000021876 0.000009369 0.000022965 -0.000018560 0.000016656 -0.000011691 0.000031932 -0.000038747 -0.000006070 -0.000022073 0.000023089 0.000001728 0.000000051 -0.000019571 -0.000010825 -0.000004487 0.000027360 0.000031620 -0.000008059 -0.000030797 -0.000021802 0.000016142 -0.000013452 0.000008067 -0.000009415 0.000006593 0.000004611 0.000008663 0.000006857 0.000043651 -0.000020922 -0.000005213 -0.000004021 -0.000029448 -0.000009942 -0.000022904 -0.000004687 -0.000004802 -0.000031804 0.000001678 0.000011757 0.000006989 0.000009031 -0.000012614 0.000013395 -0.000005136 0.000018656 0.000022711 0.000004402 -0.000004002 0.000009799 -0.000008063 0.000000267 -0.000017305 -0.000011592 -0.000005233 -0.000011138 -0.000025415 -0.000048267 -0.000000155 -0.000023313 0.000013704 0.000004624 -0.000020859 0.000006414 -0.000009355 0.000015542 -0.000027596 -0.000000357 0.000010472 -0.000027108 -0.000003369 0.000005094 0.000004659 0.000007818 -0.000012699 0.000008280 0.000004911 0.000005378 -0.000009566 -0.000014495 0.000008393 -0.000030867 -0.000051655 0.000021262 0.000134666 224.17329999999987 AuxInfo=1/0/N:16,15,18,17,11,12,14,13,8,10,5,4,6,7,9,3,2,1/rA:44ONNCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s4;s4s5;s1s2s4;s3s5;s6;s7;s2;s3;s11;s12;s13s15;s14s16;s4;s5;s6;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000250874 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C15H26N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.17329999999987 0 1 AuxInfo=1/0/N:16,15,18,17,11,12,14,13,8,10,5,4,6,7,9,3,2,1/rA:44ONNCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s4;s4s5;s1s2s4;s3s5;s6;s7;s2;s3;s11;s12;s13s15;s14s16;s4;s5;s6;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9327.inp" -scrdir="/scratch/" chk=000250874-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000250874 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 16 14 14 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 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 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 2 2 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 (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| 0.000546 0.000133 0.018553 0.006164 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.590256e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1526.0016156838 232 536 232 69 69 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.17329999999987 AuxInfo=1/0/N:16,15,18,17,11,12,14,13,8,10,5,4,6,7,9,3,2,1/rA:44ONNCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s4;s4s5;s1s2s4;s3s5;s6;s7;s2;s3;s11;s12;s13s15;s14s16;s4;s5;s6;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.494767 0.000000 4.589932 3.094994 0.000000 2.398140 2.502208 2.537111 0.000000 3.681957 2.539187 2.522629 2.475768 0.000000 3.246091 1.490746 3.162046 2.950603 1.556936 0.000000 3.843379 3.198348 1.489818 1.555876 2.937270 3.618512 0.000000 2.891194 2.902063 2.957873 1.544243 1.544466 2.535622 2.544537 0.000000 1.527821 1.444927 3.209162 1.540652 2.932785 2.527520 2.620818 2.494038 0.000000 4.757018 3.265428 1.480496 2.911486 1.545534 2.630781 2.484421 2.499307 3.637809 0.000000 4.667408 2.473985 3.662380 4.295843 2.582483 1.547251 4.578136 3.926118 3.814547 3.070371 0.000000 4.373154 3.827863 2.482270 2.588677 4.341721 4.678975 1.546960 3.940350 3.121589 3.829723 5.506974 0.000000 3.031796 1.479311 4.411894 3.842789 3.872203 2.483607 4.551190 4.279373 2.456774 4.624947 2.917213 4.878998 0.000000 6.005800 4.470488 1.482269 3.856245 3.836410 4.531086 2.461906 4.299375 4.590935 2.443035 4.725369 2.914720 5.666468 0.000000 5.023357 2.927539 4.886479 5.256855 3.951473 2.556237 5.674110 5.089869 4.356254 4.543025 1.544374 6.348364 2.528600 5.926063 0.000000 5.898440 5.061550 2.941870 3.950227 5.282949 5.757865 2.550475 5.093670 4.584709 4.353679 6.321663 1.544109 6.085747 2.532549 7.231602 0.000000 4.529511 2.497942 4.824217 4.978169 4.427726 2.967573 5.378182 5.257011 3.787007 4.934137 2.525810 5.702406 1.541653 5.863933 1.545015 6.649089 0.000000 6.415575 4.988516 2.501580 4.425776 5.022465 5.451801 2.950771 5.285687 4.950333 3.816078 5.654276 2.525746 5.982338 1.540718 6.603868 1.544830 6.201105 0.000000 2.452854 3.399517 3.452383 1.105803 3.454177 3.952031 2.155330 2.185743 2.127955 3.899069 5.359757 2.808256 4.580699 4.606849 6.242970 4.199283 5.859764 4.998293 0.000000 4.426561 3.443045 3.443824 3.456360 1.109053 2.148482 3.943421 2.187007 3.922702 2.149536 2.848652 5.402401 4.617049 4.590302 4.232670 6.265246 5.023242 5.912791 4.326962 0.000000 3.126406 2.136985 4.197078 3.481958 2.154685 1.122666 4.461554 2.811912 2.954727 3.532891 2.165563 5.548334 2.735844 5.596156 2.781644 6.736457 3.334785 6.534392 4.316213 2.345238 0.000000 4.516862 4.201453 2.143550 2.146257 3.385502 4.404026 1.129567 2.764395 3.528003 2.815783 5.395037 2.164782 5.603449 2.699731 6.615373 2.764747 6.444715 3.301013 2.383567 4.211992 5.159334 0.000000 2.468484 3.146333 3.992204 2.181106 2.203475 2.765372 3.504312 1.104077 2.683988 3.481000 4.253114 4.758503 4.297374 5.378044 5.216316 6.037540 5.402959 6.310296 2.520310 2.548576 2.593171 3.744256 0.000000 3.819301 3.958583 3.260394 2.193178 2.190895 3.505336 2.781129 1.107786 3.469982 2.708260 4.758842 4.237974 5.368686 4.356430 6.045054 5.194812 6.293327 5.434538 2.529074 2.531048 3.782103 2.534787 1.791687 0.000000 2.124865 2.072955 3.560174 2.206710 3.906059 3.429698 2.861375 3.482677 1.108695 4.340005 4.498817 2.764794 2.653449 4.749288 4.847566 4.227403 3.950474 4.752913 2.519252 4.947782 3.934561 3.831125 3.732730 4.355740 0.000000 5.377675 4.256265 2.159955 3.353149 2.160422 3.555519 2.846058 2.720009 4.403131 1.125593 4.064006 4.265439 5.665286 2.710322 5.577867 4.626400 6.042073 4.179994 4.150453 2.410713 4.296129 2.714143 3.715520 2.452466 5.129124 0.000000 5.549840 3.687912 2.104461 3.911471 2.201915 2.895730 3.417364 3.481133 4.387227 1.106557 2.738221 4.580672 4.850345 2.653250 4.215433 4.910545 4.807534 4.043724 4.945785 2.502012 3.820180 3.810751 4.359822 3.734294 5.037371 1.787836 0.000000 5.381687 3.431090 4.224926 4.933327 2.779922 2.177676 5.216364 4.241058 4.665110 3.279061 1.108191 6.312325 3.926857 5.187992 2.195265 7.053937 3.497990 6.305851 5.984662 2.602793 2.488756 5.878455 4.519870 4.921228 5.460009 4.072279 2.779861 0.000000 5.126840 2.730364 3.079228 4.331660 2.828670 2.168452 4.231112 4.189354 3.994388 2.728185 1.105944 5.030152 3.300041 3.905095 2.171538 5.624026 2.777403 4.776208 5.430672 3.270915 3.078945 5.062536 4.754713 4.922150 4.510786 3.775156 2.195680 1.792502 0.000000 4.293888 4.375546 3.437124 2.775724 4.949723 5.308343 2.178077 4.218630 3.346834 4.647853 6.319048 1.107973 5.362761 3.921600 7.106073 2.196687 6.383947 3.498459 2.542814 5.989695 6.038093 2.491117 4.886402 4.444650 2.887169 4.970644 5.509276 7.125971 5.963899 0.000000 4.148478 3.325536 2.737967 2.857810 4.457386 4.416690 2.173627 4.254554 2.806810 4.088600 5.118266 1.106912 4.124033 3.306745 5.728615 2.171483 4.888473 2.787059 3.228022 5.560225 5.294549 3.084955 4.967289 4.792605 2.192595 4.764436 4.692634 6.048321 4.642184 1.791197 0.000000 3.138805 2.106967 4.739767 4.049102 4.645064 3.421980 4.671499 4.823697 2.565283 5.248464 3.909826 4.650599 1.108632 5.899231 3.494846 5.866728 2.186321 5.937110 4.617582 5.505891 3.737771 5.756059 4.874000 5.882607 2.286445 6.272602 5.554191 4.964538 4.099501 5.019427 3.759793 0.000000 2.895584 2.157592 5.244046 4.288855 4.218925 2.798073 5.271515 4.500986 2.897620 5.253752 3.360709 5.719013 1.121288 6.586775 2.811483 7.024204 2.170721 7.000790 4.910184 4.793305 2.576373 6.245306 4.239493 5.607569 3.254128 6.222135 5.520487 4.191161 4.018732 6.077595 5.042023 1.797461 0.000000 6.643349 4.796667 2.108225 4.640710 4.074400 4.655865 3.405955 4.873058 5.213776 2.604730 4.491765 3.911865 5.879532 1.107196 5.680322 3.496913 5.794706 2.185008 5.506444 4.670776 5.736531 3.703691 5.921754 4.977785 5.433375 2.937106 2.330302 4.833917 3.549379 4.963237 4.114945 6.222763 6.812097 0.000000 6.492716 5.251156 2.158206 4.171306 4.185319 5.177412 2.763336 4.452478 5.197718 2.764901 5.500678 3.354216 6.555624 1.125489 6.817224 2.823766 6.854865 2.181519 4.770304 4.805883 6.164367 2.515358 5.556224 4.223024 5.433448 2.552085 3.107006 5.822233 4.770397 4.178615 4.022362 6.814614 7.402079 1.794842 0.000000 4.990516 3.340052 5.634128 5.609161 4.256240 2.830721 6.274499 5.271699 4.655284 5.141858 2.184463 7.039430 2.809874 6.790703 1.110290 8.052533 2.181573 7.536075 6.517905 4.367435 2.593219 7.169941 5.170230 6.246117 5.250282 6.100464 4.912178 2.518891 3.090968 7.695551 6.453348 3.831538 2.632194 6.604699 7.611353 0.000000 6.118018 3.932435 5.500174 6.215174 4.767549 3.518565 6.461564 6.033597 5.375214 5.139977 2.192656 7.086032 3.496894 6.344215 1.106717 7.807236 2.193971 7.000608 7.236242 4.953012 3.793600 7.389537 6.230000 6.927325 5.797108 6.151748 4.596173 2.542229 2.509162 7.923289 6.442942 4.348002 3.822278 5.919696 7.263261 1.781736 0.000000 6.367786 5.766113 3.366609 4.243529 5.582850 6.309198 2.828971 5.241263 5.171039 4.598351 6.965025 2.182161 6.917791 2.821262 8.012146 1.110164 7.549875 2.181717 4.339931 6.478437 7.243419 2.576046 6.208458 5.107828 4.939853 4.601015 5.238317 7.590289 6.303835 2.512229 3.089272 6.764300 7.791149 3.837358 2.652363 8.788423 8.612337 0.000000 6.474156 5.716906 3.941266 4.772253 6.263680 6.583658 3.514547 6.043642 5.203344 5.392092 7.103897 2.193031 6.560586 3.499804 7.860208 1.106825 7.104640 2.194807 4.911948 7.280948 7.552498 3.782357 6.924901 6.203783 4.634126 5.722454 5.894841 7.911659 6.382957 2.550291 2.502882 6.171090 7.525367 4.348604 3.838930 8.706044 8.403900 1.781557 0.000000 5.020313 2.779112 4.447646 5.048868 4.630497 3.378105 5.129102 5.505764 3.992531 4.787181 2.800694 5.271947 2.170107 5.272917 2.180683 6.019250 1.106855 5.445863 5.960082 5.330985 4.025854 6.216521 5.850271 6.471344 3.974789 5.912336 4.579386 3.817062 2.595199 6.057560 4.404933 2.480468 3.083559 5.147387 6.335388 3.094591 2.510117 6.980321 6.403391 0.000000 5.149182 3.447005 5.904740 5.923776 5.472031 3.964038 6.393516 6.235897 4.608936 6.039323 3.497500 6.601235 2.178739 6.913815 2.196972 7.557747 1.107443 7.145929 6.728548 6.016141 4.139766 7.476752 6.271753 7.299414 4.655916 7.144207 5.891665 4.357932 3.803814 7.217530 5.708370 2.534938 2.461141 6.828752 7.926712 2.503963 2.557784 8.501321 7.916289 1.791258 0.000000 6.336655 4.669014 2.778072 4.650297 5.162380 5.272377 3.370300 5.577678 4.824960 4.095352 5.301148 2.808094 5.437235 2.168173 6.037444 2.180319 5.496368 1.107094 5.312155 6.091627 6.369657 4.005131 6.529089 5.925351 4.513493 4.703127 4.172012 6.060526 4.376744 3.827074 2.613561 5.325146 6.516815 2.481197 3.092196 7.026257 6.362834 3.094129 2.505826 4.634697 6.364555 0.000000 7.511602 6.066035 3.450254 5.463927 5.946211 6.451041 3.944919 6.249672 6.054342 4.613602 6.535951 3.497044 7.035431 2.177400 7.498335 2.196970 7.147267 1.107347 5.989480 6.756545 7.544949 4.098073 7.304258 6.286359 5.844760 4.823715 4.715190 7.109189 5.589232 4.358152 3.813498 6.986057 8.069453 2.528334 2.476263 8.468367 7.793429 2.501293 2.562531 6.325880 8.071317 1.789287 0.000000 0.990807 2.746077 5.254024 3.262044 4.417019 3.675105 4.592465 3.819611 2.058910 5.490211 4.929441 4.915361 2.765449 6.648743 4.978717 6.436719 4.293168 6.935657 3.326653 5.145828 3.473790 5.364303 3.368676 4.789212 2.311602 6.210850 6.182397 5.716124 5.431489 4.829494 4.495968 2.693726 2.452378 7.235970 7.238069 4.874337 6.057342 7.012815 6.897572 4.866681 4.720596 6.717786 8.040401 0.000000 C15H26N2O 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 0 224.17329999999987 AuxInfo=1/0/N:16,15,18,17,11,12,14,13,8,10,5,4,6,7,9,3,2,1/rA:44ONNCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s3s4;s4s5;s1s2s4;s3s5;s6;s7;s2;s3;s11;s12;s13s15;s14s16;s4;s5;s6;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6186855 0.3409945 0.3106510 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= 12880 NPrTT= 64002 LenC2= 12156 LenP2D= 39871. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.12D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 227 227 227 228 228 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -770.495246349113 -770.574157156744 -0.078910807631 -770.854310706078 -0.280153549334 -770.859568598628 -0.005257892551 -770.866069675881 -0.006501077253 -770.866244140922 -0.000174465041 -770.866288182986 -0.000044042064 -770.865985392041 0.000302790945 -770.865987322026 -0.000001929985 -770.865987280052 0.000000041974 -770.865987830328 -0.000000550277 -770.865987847800 -0.000000017472 -770.865987850218 -0.000000002418 -770.865987850389 -0.000000000171 -770.865987850353 0.000000000036 -770.865987850369 -0.000000000016 -770.865987850 16 7.668438734773e+02 -4.845761033523e+03 1.782049556512e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777744. IVT= 183286 IEndB= 183286 NGot= 402653184 MDV= 37199993 LenX= 37199993 LenY= 37145728 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371607161. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 1.53D+02 1.70D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 1.37D+01 4.06D-01. 132 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 2.79D-02 1.36D-02. 132 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 7.56D-06 1.95D-04. 60 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 4.35D-10 2.06D-06. 3 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 3.33D-14 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 591 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.266 1.682 162.481 -0.150 -2.460 157.231 269.878 0.607 272.011 1.678 -1.559 265.277 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4579.500S 2018-02-10T02:36:52.000+01:00 -18.73651 -13.97825 -13.97227 -9.95733 -9.91690 -9.91564 -9.91510 -9.90644 -9.90546 -9.89350 -9.89070 -9.88630 -9.88618 -9.88421 -9.88256 -9.88025 -9.87992 -9.87732 -0.90413 -0.83867 -0.82436 -0.73204 -0.72217 -0.70600 -0.68881 -0.65573 -0.64656 -0.60715 -0.56310 -0.56035 -0.55161 -0.54087 -0.53013 -0.49182 -0.48519 -0.45436 -0.43981 -0.43535 -0.42334 -0.41289 -0.39712 -0.39317 -0.38403 -0.38068 -0.37616 -0.37388 -0.36536 -0.36144 -0.35051 -0.34245 -0.33360 -0.32528 -0.31445 -0.31061 -0.30820 -0.30386 -0.29144 -0.29004 -0.28093 -0.27727 -0.27369 -0.26755 -0.26633 -0.25123 -0.24571 -0.24293 -0.20981 -0.16544 -0.14240 0.04730 0.08314 0.08986 0.09309 0.09468 0.10161 0.10766 0.11138 0.11570 0.11847 0.12115 0.12588 0.13384 0.13911 0.14834 0.14997 0.15413 0.15507 0.15810 0.16028 0.16925 0.17144 0.17414 0.17772 0.18370 0.18808 0.19161 0.19647 0.19948 0.20441 0.20615 0.21003 0.21620 0.21859 0.22095 0.22340 0.23055 0.23671 0.23932 0.24036 0.24365 0.25362 0.25746 0.26143 0.26879 0.27696 0.29010 0.29334 0.30727 0.31279 0.31684 0.32904 0.32996 0.34800 0.35400 0.35714 0.36329 0.36623 0.37325 0.38132 0.39548 0.40251 0.40557 0.41945 0.42907 0.43486 0.43916 0.44754 0.44832 0.46413 0.47334 0.47801 0.48440 0.49364 0.49613 0.50172 0.50343 0.51660 0.53427 0.54522 0.55063 0.58425 0.58947 0.60050 0.61559 0.62769 0.63808 0.64461 0.67759 0.72654 0.73302 0.75612 0.78952 0.81119 0.81630 0.84305 0.85860 0.86567 0.87722 0.90271 0.92171 0.93308 0.94687 0.95557 0.96423 0.97526 0.98093 1.00334 1.00779 1.02796 1.04934 1.06182 1.07123 1.07749 1.08270 1.08713 1.09850 1.11470 1.12022 1.12472 1.12747 1.13681 1.14760 1.17217 1.17855 1.19019 1.19586 1.19998 1.20525 1.21482 1.24018 1.26604 1.27768 1.30038 1.34305 1.41579 1.42859 1.43233 1.46563 1.46808 1.51160 1.57003 1.60876 1.66634 1.79396 22.45502 22.52618 22.56761 22.57591 22.60935 22.61492 22.62305 22.65972 22.67638 22.68692 22.69168 22.69319 22.70182 22.72116 22.72783 31.59011 31.59868 41.54977 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 O N N 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 -0.463456 -0.072337 -0.085928 -0.109292 -0.113114 0.008986 -0.005338 -0.536982 -0.277514 -0.466112 -0.450106 -0.452975 -0.390994 -0.364700 -0.431089 -0.426253 -0.383534 -0.391893 0.225599 0.197822 0.198735 0.172858 0.255651 0.211963 0.244491 0.175823 0.223113 0.189846 0.228603 0.192801 0.210206 0.203773 0.181120 0.205092 0.165101 0.189740 0.214869 0.189790 0.212586 0.206602 0.187907 0.204156 0.188648 0.335737 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 O N N C C C C C C C C C C C C C C C -0.127718 -0.072337 -0.085928 0.116307 0.084708 0.207721 0.167520 -0.069368 -0.033023 -0.067177 -0.031658 -0.049967 -0.006100 0.005492 -0.026480 -0.023877 0.010975 0.000911 0.00000 -8.34472955e-02 -4.19150377e-01 -2.35324337e-01 1.81265705e+02 1.68196447e+00 1.62481038e+02 -1.49533801e-01 -2.45989799e+00 1.57230918e+02 -25.4344 -17.5705 -0.0004 0.0002 0.0005 14.7061 46.4878 71.7356 82.3023 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.4262 71.6493 82.2895 129.9377 141.7560 196.8524 222.4856 259.8998 270.9836 279.4304 289.5591 301.7790 320.3474 331.1371 341.1039 365.4247 403.5315 414.0112 428.0393 455.9790 462.8974 494.6405 505.2643 544.7105 571.6627 637.8948 689.5536 698.8090 727.0738 794.3939 807.7933 822.5192 828.0012 840.5168 854.3975 863.9673 879.8785 885.0681 912.2680 922.7181 939.6037 955.4545 975.0277 979.7439 1007.6540 1024.0898 1028.2400 1055.0971 1065.1509 1068.1361 1078.3358 1087.2611 1101.6165 1107.8908 1116.5649 1125.7408 1133.8815 1139.2772 1156.9495 1167.3909 1173.0192 1181.5281 1194.6680 1200.9259 1239.4872 1246.8872 1258.1926 1265.2152 1267.4059 1273.1613 1276.9041 1290.1558 1304.4678 1307.8097 1324.9081 1328.7147 1332.3595 1336.1080 1338.7774 1342.1128 1343.5587 1344.3446 1347.9810 1349.7717 1356.2380 1358.6110 1364.7179 1373.1589 1393.7043 1397.0862 1449.4791 1450.3268 1457.8923 1461.1036 1462.4255 1465.4615 1466.2858 1471.9978 1473.6259 1484.9019 2750.3296 2788.5714 2805.8843 2819.4324 2837.1448 2962.1482 2964.5667 2976.8384 2978.4839 2981.1218 2982.1124 2984.2950 2984.4150 2992.3442 3001.5822 3007.3860 3012.1333 3028.2414 3028.9730 3030.5764 3042.6521 3046.9601 3052.3786 3055.7925 3062.9201 3565.2395 3.7787 2.8582 2.9784 3.4831 4.4475 2.5587 2.5535 2.2812 3.1510 1.5697 2.1675 2.3183 2.0332 2.5135 2.2217 2.4283 2.7523 4.2326 3.2054 2.9188 2.9680 2.3761 2.2241 2.3313 2.4072 3.9620 4.1029 4.5385 3.4115 2.7448 2.3652 1.9088 2.4894 1.9383 1.9236 2.5828 1.9056 2.1644 1.7436 2.2063 1.8855 1.7777 2.0829 2.4127 1.8296 1.8593 2.0757 1.7163 1.7252 1.6891 1.3603 1.9670 1.9624 2.2193 2.0147 2.4937 2.4148 1.8429 1.2873 1.6120 1.3243 1.3957 1.7298 1.8055 1.2472 1.2670 1.4969 1.3378 1.2799 1.8263 1.4452 1.3615 1.4591 1.4677 1.4365 1.2804 1.3920 1.4069 1.3921 1.4670 1.4284 1.4283 1.3874 1.5195 1.4950 1.5141 1.5896 1.4102 1.4419 1.6925 1.0904 1.0918 1.0863 1.0887 1.0913 1.0960 1.0918 1.0902 1.0930 1.0901 1.0789 1.0718 1.0706 1.0802 1.0701 1.0623 1.0617 1.0689 1.0720 1.0621 1.0668 1.0709 1.0660 1.0764 1.0840 1.0856 1.0854 1.0915 1.0967 1.0905 1.1023 1.1027 1.1032 1.1020 1.0989 1.0663 0.0048 0.0086 0.0119 0.0346 0.0527 0.0584 0.0745 0.0908 0.1363 0.0722 0.1071 0.1244 0.1229 0.1624 0.1523 0.1911 0.2641 0.4274 0.3460 0.3576 0.3747 0.3425 0.3345 0.4076 0.4635 0.9499 1.1494 1.3058 1.0625 1.0205 0.9093 0.7609 1.0055 0.8068 0.8274 1.1359 0.8692 0.9990 0.8549 1.1067 0.9808 0.9562 1.1667 1.3645 1.0945 1.1489 1.2930 1.1257 1.1532 1.1354 0.9319 1.3700 1.4032 1.6050 1.4799 1.8620 1.8293 1.4093 1.0152 1.2944 1.0736 1.1479 1.4546 1.5342 1.1289 1.1606 1.3962 1.2617 1.2113 1.7441 1.3884 1.3352 1.4628 1.4790 1.4857 1.3318 1.4559 1.4798 1.4701 1.5569 1.5192 1.5208 1.4854 1.6310 1.6201 1.6466 1.7443 1.5666 1.6502 1.9464 1.3497 1.3531 1.3603 1.3694 1.3751 1.3868 1.3831 1.3918 1.3985 1.4162 4.8084 4.9104 4.9659 5.0594 5.0751 5.4916 5.4979 5.5806 5.6030 5.5610 5.5894 5.6191 5.5941 5.6789 5.7542 5.7851 5.8020 5.8973 5.9285 5.9007 6.0123 6.0315 6.0559 6.0627 6.0742 7.9853 0.1547 0.3452 1.4291 3.0290 2.6851 1.6780 13.7485 24.6428 6.7058 50.6973 8.8668 15.2823 7.5371 4.9316 5.6847 0.2885 3.0998 2.2300 0.9118 1.4021 1.6735 3.8931 1.8040 0.9492 5.6607 31.1479 25.2270 4.7639 23.3152 9.2409 40.6315 0.3856 31.8136 19.8404 11.0071 2.6327 26.5471 3.6219 1.7575 2.3491 0.4923 2.9260 17.1438 1.0917 16.2909 20.6686 5.0858 3.4633 17.5956 11.9146 34.4586 1.4178 10.4850 4.8317 4.3181 21.5202 23.0714 25.7983 13.8115 4.3473 3.1429 8.7078 5.8363 52.3607 11.5430 0.8653 0.5284 3.2123 6.8740 34.9758 36.8336 21.2298 0.0891 12.8122 3.3444 0.5439 7.1714 1.1704 1.7386 1.5520 3.6352 1.5456 10.4650 0.7990 13.3003 4.3221 18.5540 1.6223 3.6349 5.2904 5.9044 7.7620 22.7590 14.3966 4.5653 3.6143 12.1136 5.6240 0.7647 12.0799 67.8352 30.5210 268.7927 58.1306 114.6394 46.7434 44.0546 21.4694 17.4178 31.6525 25.2869 48.0650 27.1715 83.7966 67.5695 20.1776 102.5954 35.5738 66.6577 41.7916 27.3502 23.4806 93.4339 69.5287 27.1755 3.2877 8 7 7 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 -0.02 0.05 0.09 0.02 0.06 0.01 -0.03 0.01 0.07 0.00 0.04 0.02 -0.01 0.05 0.03 0.03 0.00 -0.01 -0.03 0.00 0.00 -0.01 0.05 0.02 -0.01 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