Gaussian 09 GINC-KIMIK2022 CBGUSER 000193067 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 248.19469999999984 2 1 AuxInfo=1/0/N:13,9,10,11,8,7,19,20,17,18,5,4,14,6,15,12,16,3,2,1/E:(2,3,4)/CRV:7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.4,19.4/rA:48ON4N4CCCCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s2;s3;s3;s3;s1s6;s7;s12;s14;s1s15;s15;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22317.inp" -scrdir="/scratch/" chk=000193067.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000193067 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 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 15 15 16 17 17 18 18 19 19 20 12 16 4 6 7 8 5 9 10 11 5 21 22 23 24 12 25 26 13 27 28 29 30 31 32 33 34 35 36 37 38 39 40 14 41 42 43 15 44 16 17 18 19 45 20 46 20 47 48 1.4324 1.4117 1.5319 1.5458 1.5484 1.5121 1.5335 1.5168 1.5109 1.5115 1.5372 1.1182 1.1253 1.1279 1.1175 1.4722 1.1206 1.1246 1.5121 1.1196 1.1191 1.1081 1.1039 1.1123 1.1075 1.1117 1.1085 1.1044 1.1136 1.1078 1.1055 1.1121 1.1113 1.3672 1.113 1.0965 1.1 1.4451 1.0808 1.4215 1.4055 1.3916 1.3909 1.0928 1.3973 1.0837 1.4133 1.0966 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 4 4 6 6 7 5 5 5 9 9 10 2 2 2 5 5 21 3 3 3 4 4 23 2 2 2 12 12 25 2 2 2 13 13 27 2 2 2 29 29 30 3 3 3 32 32 33 3 3 3 35 35 36 3 3 3 38 38 39 1 1 6 7 7 7 41 41 42 12 12 15 14 14 16 1 1 15 15 15 19 16 16 20 17 17 20 18 18 19 1 2 2 2 2 2 2 3 3 3 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 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 16 6 7 8 7 8 8 9 10 11 10 11 11 5 21 22 21 22 22 4 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 6 14 14 41 42 43 42 43 43 15 44 44 16 17 17 15 18 18 19 45 45 20 46 46 20 47 47 19 48 48 104.5615 111.1807 108.8113 110.5708 108.2642 108.2144 109.7627 107.6609 110.8302 110.7147 108.8657 108.9206 109.7849 113.5742 108.3139 107.2412 110.8738 109.6916 106.8671 113.6234 107.5504 108.4584 109.3653 110.844 106.7206 113.1689 109.5417 108.6342 110.1777 109.9944 104.9916 113.9571 107.7912 108.2034 109.8198 110.5484 106.1925 112.1281 112.8596 111.4487 107.9013 105.6856 106.3857 112.5114 111.684 112.2593 106.0886 107.6775 106.205 112.7705 111.4647 112.3344 105.9373 108.027 105.8606 112.74 111.8762 111.6971 107.474 105.9197 106.7409 113.5529 111.7779 134.3696 109.5665 114.6747 114.2655 104.7499 104.1809 108.4684 107.0324 128.5523 124.4069 106.4908 134.7892 118.7048 110.1152 125.524 124.3609 117.9242 120.7101 121.3647 115.3786 123.1381 121.4392 121.8001 119.5732 118.6233 121.8296 119.3815 118.7874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 12 12 6 6 6 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 9 9 9 10 10 10 2 2 2 21 21 21 22 22 22 2 2 25 25 26 26 2 2 2 27 27 27 28 28 28 1 1 6 6 12 12 44 44 14 14 17 17 14 14 16 16 1 1 15 15 15 15 45 45 16 16 46 46 17 17 47 47 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 12 12 16 16 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 14 15 18 5 21 22 5 21 22 5 21 22 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 29 30 31 29 30 31 29 30 31 4 23 24 4 23 24 4 23 24 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 3 23 24 3 23 24 3 23 24 1 14 1 14 1 14 41 42 43 41 42 43 41 42 43 15 44 15 44 16 17 16 17 1 18 1 18 19 45 19 45 20 46 20 46 20 47 20 47 19 48 19 48 18 48 18 48 -173.4243 1.212 -1.528 178.5241 56.2885 179.9252 -65.0676 175.4365 -60.9268 54.0804 -63.9413 59.6954 174.7026 54.0524 -69.3164 176.519 -65.4224 171.2088 57.0442 175.667 52.2983 -61.8663 61.522 -176.3207 -61.8752 -177.5226 -55.3652 59.0802 -59.5967 62.5607 177.0061 -54.4561 67.6527 -172.7066 -176.446 -54.3371 65.3036 65.5972 -172.294 -52.6533 175.9374 54.7448 -60.3225 -65.1017 173.7057 58.6384 56.9762 -64.2164 -179.2838 59.273 178.4573 -62.3821 -60.937 58.2474 177.4079 179.3756 -61.4401 57.7205 64.0911 -176.894 -58.2725 -177.6774 -58.6625 59.959 -58.5283 60.4865 179.108 -75.6392 45.6349 165.2269 166.164 -72.562 47.03 47.0486 168.3227 -72.0853 -176.8168 -56.6453 60.7507 60.9534 -178.8751 -61.4791 -56.8409 63.3306 -179.2734 -80.8342 106.1408 42.1834 -130.8417 157.4595 -15.5656 178.0217 -64.5497 61.5716 56.9875 174.4161 -59.4626 -59.863 57.5655 -176.3131 -0.432 -179.4004 172.6831 -6.2853 -0.5281 -179.0293 178.4941 -0.0071 1.312 -178.7394 -179.9007 0.0479 178.5348 -1.0909 0.1733 -179.4523 179.9447 -2.4437 0.004 177.6156 -0.4516 -179.7749 179.1715 -0.1519 -0.281 179.2646 -177.937 1.6086 0.5236 -179.0246 179.8531 0.3049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 288 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 48 48 48 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= 15576 NPrTT= 77532 LenC2= 14166 LenP2D= 44670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.59D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00222 0.00230 0.00231 0.00234 0.00258 0.00291 0.00375 0.00540 0.00694 0.01044 0.01654 0.01699 0.01785 0.01909 0.02002 0.02040 0.02062 0.02077 0.02124 0.02144 0.02165 0.02189 0.03389 0.03609 0.03838 0.04224 0.04432 0.04594 0.04643 0.04780 0.04880 0.04986 0.05078 0.05234 0.05378 0.05417 0.05659 0.05676 0.05746 0.05794 0.05801 0.05834 0.05859 0.05878 0.06038 0.06599 0.08138 0.08531 0.08561 0.09120 0.12147 0.12310 0.12524 0.12923 0.14226 0.14650 0.15028 0.15106 0.15705 0.15926 0.15948 0.15994 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16026 0.16030 0.16083 0.16163 0.16216 0.16265 0.17238 0.17688 0.22002 0.22129 0.22614 0.23059 0.23653 0.24026 0.24563 0.25207 0.25579 0.28085 0.28661 0.29063 0.29391 0.30101 0.30740 0.30957 0.31101 0.31179 0.31322 0.31380 0.31576 0.31597 0.31668 0.31757 0.31851 0.32113 0.32252 0.32294 0.32397 0.32447 0.32479 0.32705 0.32795 0.32831 0.32860 0.33091 0.33156 0.33232 0.33403 0.33707 0.33887 0.34065 0.34099 0.34346 0.34494 0.35643 0.36078 0.36362 0.37622 0.39376 0.40238 0.41902 0.42599 0.43338 0.45462 0.46108 0.47810 0.50098 RFO step: Lambda=-6.99060709D-08. 1 2 0.00154329 0.00000092 0.00000056 0.00000002 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 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 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 2.72074 2.69464 2.90553 3.02886 2.95885 2.88629 2.92540 2.90829 2.89552 2.90012 2.91997 2.08186 2.08106 2.08194 2.08427 2.79093 2.08534 2.08156 2.89464 2.08643 2.08492 2.07815 2.07969 2.07983 2.08005 2.07907 2.07962 2.07780 2.07969 2.08028 2.07850 2.07933 2.07938 2.61722 2.08771 2.08450 2.08352 2.73765 2.06038 2.69503 2.68342 2.64653 2.66029 2.06724 2.67325 2.06686 2.69527 2.06701 2.06815 1.83995 1.94700 1.89508 1.95376 1.86994 1.87952 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2.69452 2.90553 3.02927 2.95872 2.88628 2.92556 2.90831 2.89564 2.90010 2.91995 2.08187 2.08116 2.08200 2.08429 2.79080 2.08534 2.08160 2.89468 2.08650 2.08496 2.07817 2.07967 2.07986 2.08008 2.07910 2.07966 2.07783 2.07971 2.08030 2.07851 2.07933 2.07942 2.61724 2.08771 2.08446 2.08353 2.73758 2.06035 2.69501 2.68337 2.64652 2.66023 2.06723 2.67317 2.06683 2.69523 2.06702 2.06816 1.83994 1.94712 1.89513 1.95364 1.86994 1.87947 1.91671 1.86654 1.94948 1.94228 1.89410 1.89392 1.91549 1.98132 1.84797 1.84348 1.94889 1.92905 1.90808 1.98315 1.84037 1.84359 1.92158 1.95326 1.91701 2.01471 1.83965 1.82104 1.95575 1.93322 1.89026 2.02187 1.82853 1.84167 1.92805 1.94793 1.88722 1.92003 1.92053 1.89760 1.92232 1.90645 1.89651 1.90740 1.89853 1.90455 1.91316 1.92336 1.91659 1.92045 1.89531 1.90750 1.90124 1.92834 1.91066 1.91701 1.90240 1.89239 1.92429 1.90292 1.92456 2.02449 1.92925 2.32265 1.86900 1.98625 1.98074 1.85115 1.85560 1.91117 1.88004 2.19887 2.20368 1.86181 2.34197 2.07927 1.91371 2.20369 2.16570 2.05801 2.11549 2.10966 2.02012 2.14673 2.11577 2.11869 2.08868 2.07577 2.12455 2.07921 2.07935 -3.02898 0.00413 -0.00699 3.12094 1.02366 -3.11544 -1.09259 3.08053 -1.05857 0.96429 -1.08382 1.06027 3.08312 0.91731 -1.25070 3.04290 -1.15465 2.96053 0.97094 3.06760 0.89959 -1.09000 1.07148 -3.08287 -1.09271 -3.10639 -0.97756 1.01260 -1.06986 1.05897 3.04913 -0.86271 1.25831 -2.94970 -3.00900 -0.88798 1.18720 1.24365 -2.91852 -0.84334 3.03357 0.92760 -1.10200 -1.17968 2.99754 0.96795 0.96788 -1.13809 3.11550 0.98820 3.07642 -1.11607 -1.11740 0.97081 3.06151 3.08516 -1.10981 0.98088 1.10774 -3.09595 -1.01261 -3.12200 -1.04250 1.04084 -1.05497 1.02453 3.10787 -1.28122 0.82875 2.92419 2.95282 -1.22039 0.87505 0.88568 2.99566 -1.19209 3.11364 -1.10992 1.02738 1.02616 3.08579 -1.06010 -1.10197 0.95766 3.09495 -1.43477 1.84609 0.67126 -2.33107 2.78426 -0.21807 3.07916 -1.16424 1.03704 1.00416 3.04394 -1.03796 -1.09613 0.94364 -3.13826 0.00024 -3.10622 3.00820 -0.09826 -0.00454 -3.12763 3.10179 -0.02129 0.00723 -3.12106 3.13363 0.00534 3.12140 -0.01296 0.00010 -3.13426 -3.13116 -0.02551 -0.00510 3.10055 -0.00532 -3.13653 3.12906 -0.00214 -0.00036 3.12805 -3.10669 0.02171 0.00561 -3.12280 3.13689 0.00848 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000011 0.006995 0.001543 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.711268e-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 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 15 15 16 17 17 18 18 19 19 20 12 16 4 6 7 8 5 9 10 11 5 21 22 23 24 12 25 26 13 27 28 29 30 31 32 33 34 35 36 37 38 39 40 14 41 42 43 15 44 16 17 18 19 45 20 46 20 47 48 1.4398 1.4259 1.5375 1.6028 1.5658 1.5274 1.5481 1.539 1.5322 1.5347 1.5452 1.1017 1.1013 1.1017 1.1029 1.4769 1.1035 1.1015 1.5318 1.1041 1.1033 1.0997 1.1005 1.1006 1.1007 1.1002 1.1005 1.0995 1.1005 1.1008 1.0999 1.1003 1.1004 1.385 1.1048 1.1031 1.1026 1.4487 1.0903 1.4262 1.42 1.4005 1.4078 1.0939 1.4146 1.0937 1.4263 1.0938 1.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 4 4 4 6 6 7 5 5 5 9 9 10 2 2 2 5 5 21 3 3 3 4 4 23 2 2 2 12 12 25 2 2 2 13 13 27 2 2 2 29 29 30 3 3 3 32 32 33 3 3 3 35 35 36 3 3 3 38 38 39 1 1 6 7 7 7 41 41 42 12 12 15 14 14 16 1 1 15 15 15 19 16 16 20 17 17 20 18 18 19 1 2 2 2 2 2 2 3 3 3 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 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 16 6 7 8 7 8 8 9 10 11 10 11 11 5 21 22 21 22 22 4 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 6 14 14 41 42 43 42 43 43 15 44 44 16 17 17 15 18 18 19 45 45 20 46 46 20 47 47 19 48 48 105.4216 111.5551 108.5801 111.942 107.1396 107.6885 109.8194 106.9507 111.6929 111.2754 108.5214 108.5191 109.7551 113.5213 105.888 105.6245 111.6683 110.5157 109.3224 113.6243 105.4525 105.6301 110.0906 111.9155 109.8373 115.4355 105.4109 104.346 112.0487 110.7623 108.2991 115.8372 104.7649 105.5208 110.478 111.6124 108.1247 110.0079 110.0312 108.7229 110.1442 109.2341 108.6663 109.2777 108.7768 109.1243 109.618 110.2021 109.8166 110.0343 108.593 109.2864 108.9374 110.4845 109.4743 109.8359 108.9977 108.4282 110.2562 109.0333 110.2632 115.9936 110.5387 133.079 107.0891 113.8021 113.4873 106.0621 106.3184 109.502 107.7184 125.9827 126.2647 106.6755 134.186 119.1309 109.6441 126.2623 124.0888 117.9167 121.208 120.874 115.7436 122.9984 121.2255 121.3922 119.6715 118.9336 121.7265 119.1309 119.1384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 12 12 6 6 6 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 9 9 9 10 10 10 2 2 2 21 21 21 22 22 22 2 2 25 25 26 26 2 2 2 27 27 27 28 28 28 1 1 6 6 12 12 44 44 14 14 17 17 14 14 16 16 1 1 15 15 15 15 45 45 16 16 46 46 17 17 47 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 12 12 16 16 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 14 15 18 5 21 22 5 21 22 5 21 22 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 29 30 31 29 30 31 29 30 31 4 23 24 4 23 24 4 23 24 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 3 23 24 3 23 24 3 23 24 1 14 1 14 1 14 41 42 43 41 42 43 41 42 43 15 44 15 44 16 17 16 17 1 18 1 18 19 45 19 45 20 46 20 46 20 47 20 47 19 48 19 48 18 48 18 -173.5329 0.2569 -0.404 178.8161 58.6531 -178.4879 -62.5863 176.4974 -60.6436 55.258 -62.0997 60.7593 176.6609 52.5901 -71.6241 174.3802 -66.1171 169.6687 55.673 175.7983 51.5841 -62.4116 61.4387 -176.583 -62.5616 -177.9455 -55.9673 58.0542 -61.2576 60.7206 174.7421 -49.39 72.1343 -168.9668 -172.3613 -50.837 68.0619 71.2959 -167.1798 -48.2809 173.8656 53.2085 -63.0828 -67.5375 171.8054 55.5141 55.5054 -65.1517 178.557 56.6051 176.2482 -63.9587 -64.0343 55.6087 175.4019 176.7469 -63.6101 56.1831 63.4001 -177.4478 -58.0827 -178.9428 -59.7908 59.5743 -60.5033 58.6488 178.0139 -73.3409 47.5531 167.6059 169.2469 -69.8591 50.1936 50.8059 171.6999 -68.2474 178.3256 -63.6638 58.7911 58.7087 176.7194 -60.8257 -63.2173 54.7934 177.2482 -82.1551 105.8169 38.5157 -133.5123 159.5682 -12.4598 176.4366 -66.6931 59.4294 57.5491 174.4195 -59.4581 -62.7911 54.0792 -179.7983 -0.0152 -177.9899 172.3348 -5.6399 -0.2342 -179.1872 177.7332 -1.2197 0.4008 -178.8399 179.5413 0.3006 178.861 -0.7277 0.0093 -179.5794 -179.401 -1.454 -0.2879 177.6591 -0.3058 -179.7111 179.2844 -0.121 -0.0217 179.225 -178.0082 1.2385 0.3211 -178.9256 179.7307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19469999999984 AuxInfo=1/0/N:13,9,10,11,8,7,19,20,17,18,5,4,14,6,15,12,16,3,2,1/E:(2,3,4)/CRV:7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.4,19.4/rA:48ON4N4CCCCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s2;s3;s3;s3;s1s6;s7;s12;s14;s1s15;s15;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.191630 0.000000 3.668619 3.940384 0.000000 2.938319 1.531912 2.569818 0.000000 2.977237 2.567766 1.533503 1.537223 0.000000 2.429887 1.545841 4.424948 2.539215 3.021051 0.000000 3.968038 1.548394 5.069743 2.504794 3.905328 2.507475 0.000000 4.455461 1.512055 4.490504 2.502163 3.067307 2.477327 2.503420 0.000000 4.358649 5.025633 1.516759 3.865691 2.462417 5.223262 6.331210 5.368337 0.000000 4.969164 4.504319 1.510921 3.085766 2.506465 5.383292 5.434772 4.815644 2.462821 0.000000 3.247666 4.403524 1.511475 3.002767 2.505176 4.713648 5.251833 5.346021 2.464115 2.472544 0.000000 1.432368 2.519484 4.549959 2.962615 3.475237 1.472204 3.025274 3.810471 5.383853 5.666517 4.356731 0.000000 5.177688 2.566191 5.426140 3.026139 4.484785 3.888869 1.512091 3.015375 6.798344 5.368244 5.693655 4.439312 0.000000 2.318209 3.601024 5.739967 4.118984 4.786806 2.617581 3.595037 4.913876 6.600624 6.831641 5.298912 1.367215 5.004541 0.000000 2.322509 4.634974 5.828508 4.741117 5.206359 3.722009 4.721199 6.029221 6.586881 7.013810 5.062465 2.261617 6.006937 1.445065 0.000000 1.411743 4.416016 4.677284 4.143667 4.273783 3.604938 4.876871 5.772687 5.305135 5.963650 3.853756 2.249778 6.076879 2.296765 1.421517 0.000000 3.634896 5.990168 7.008961 6.055879 6.531881 5.100361 5.911972 7.401567 7.727734 8.177162 6.061997 3.654120 7.125801 2.631596 1.405484 2.432136 0.000000 2.492469 5.591698 4.927955 5.043561 4.928159 4.877615 6.114834 6.914210 5.339900 6.228621 3.848513 3.605891 7.196257 3.643003 2.487984 1.391559 2.883192 0.000000 4.140011 6.884811 7.168284 6.687038 6.965478 6.044866 6.946358 8.311011 7.745339 8.365217 6.041551 4.579827 8.083486 3.812759 2.396041 2.739664 1.390916 2.456174 0.000000 3.703395 6.720998 6.263956 6.264626 6.287727 5.955409 7.035002 8.104946 6.686751 7.500869 5.076819 4.562206 8.117774 4.201772 2.794163 2.357036 2.450260 1.397295 1.413286 0.000000 4.003598 2.161826 2.853663 1.118152 2.199593 3.496712 2.727549 2.728432 4.245915 2.778116 3.394026 3.992754 2.636545 5.049557 5.678405 5.122107 6.935392 5.946050 7.550460 7.128255 0.000000 2.432352 2.152912 2.806012 1.125327 2.189796 2.793272 2.654634 3.454485 4.165827 3.459405 2.623947 2.625252 3.280274 3.563928 3.956979 3.374137 5.180369 4.227504 5.749315 5.356799 1.801893 0.000000 2.261466 2.798360 2.160316 2.187488 1.127915 2.622579 4.192967 3.431945 2.626318 3.461530 2.762656 2.908118 5.082920 4.226535 4.569641 3.583264 5.895846 4.253142 6.310727 5.627335 3.127510 2.547315 0.000000 3.908794 2.849371 2.164594 2.198688 1.117458 3.403363 4.282827 2.753408 2.684392 2.727335 3.461923 4.211658 4.731297 5.565833 6.137072 5.265481 7.498584 5.954431 7.989613 7.326633 2.565986 3.127412 1.801707 0.000000 2.587256 2.191849 4.168590 2.865574 2.748873 1.120590 3.483517 2.655345 4.665158 5.245728 4.668256 2.135698 4.732066 3.365887 4.258498 3.869624 5.636146 4.984702 6.435413 6.166976 3.855782 3.303262 2.114769 2.939105 0.000000 3.362284 2.182983 5.517013 3.501437 4.067814 1.124633 2.703176 2.721975 6.276420 6.408900 5.833569 2.136454 4.116105 2.827374 4.148752 4.348764 5.426928 5.685492 6.525082 6.633194 4.327038 3.779099 3.678788 4.288806 1.781156 0.000000 4.526251 2.170337 6.012888 3.465563 4.721464 2.674495 1.119583 2.744390 7.174091 6.444389 6.242276 3.324926 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6.204173 4.602337 4.172442 5.903280 5.272864 6.209415 7.331430 6.044480 7.829655 7.088956 7.929355 5.870919 5.369575 4.160339 6.530111 6.503510 7.018897 4.387485 2.837285 4.202500 8.385503 7.504869 8.546130 5.557968 5.090533 0.000000 5.279801 8.084833 8.606531 7.957795 8.292794 7.150627 8.047031 9.510893 9.115025 9.871712 7.534522 5.681744 9.185915 4.780652 3.419937 3.866785 2.168584 3.457505 1.093814 2.177203 8.801239 7.011250 7.586776 9.285312 7.606710 7.548748 8.320455 7.055274 10.234503 9.689771 9.804956 9.940728 9.594449 8.369594 9.769332 10.243205 10.676501 7.503132 6.584553 7.999058 9.304889 9.150153 10.166268 5.245006 2.510617 4.360298 0.000000 4.669235 7.856057 7.236788 7.341411 7.277567 7.032623 8.207803 9.225600 7.466714 8.554630 6.082726 5.652850 9.287981 5.321733 3.909859 3.383554 3.450257 2.169387 2.179936 1.094418 8.195120 6.449564 6.533749 8.280851 7.215965 7.730762 8.709342 7.320118 9.867487 9.215407 9.765542 8.381509 7.767017 6.661182 8.664574 8.737442 9.390356 6.311868 5.108869 6.296986 9.661509 9.055792 10.201001 6.166921 4.352956 2.514560 2.488366 0.000000 0.4232653 0.2293870 0.1688721 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= 250 250 250 251 251 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 15576 NPrTT= 77532 LenC2= 14038 LenP2D= 44066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 7.31D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 249 249 249 250 250 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -847.217053321046 -846.735538773859 0.481514547187 -847.398560717595 -0.663021943737 -847.573414175445 -0.174853457850 -847.574955995658 -0.001541820212 -847.584010040084 -0.009054044426 -847.584429535150 -0.000419495066 -847.584536719079 -0.000107183929 -847.584546918866 -0.000010199788 -847.584237478722 0.000309440145 -847.584237738379 -0.000000259657 -847.584237949191 -0.000000210813 -847.584238624763 -0.000000675571 -847.584238669307 -0.000000044544 -847.584238674027 -0.000000004720 -847.584238674405 -0.000000000378 -847.584238674423 -0.000000000017 -847.584238674433 -0.000000000010 -847.584238674 18 8.434849610662e+02 -5.301994846987e+03 1.924540616918e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795350. IVT= 218326 IEndB= 218326 NGot= 939524096 MDV= 398215915 LenX= 398215915 LenY= 398149938 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.48702580e+00 -4.39947400e-01 -3.63605130e-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 8 7 7 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 0.004473037 0.002361381 0.004050723 -0.009299290 -0.000343663 0.001496033 -0.001743682 0.001944233 0.001688738 0.005109837 -0.009097472 -0.022656763 0.003769137 0.009793653 0.025627361 0.011169810 0.009555482 0.023787770 0.014982118 0.012579781 -0.006145059 -0.020763810 0.013676110 0.008034512 -0.003283530 -0.022224323 0.017621234 -0.022563044 -0.007362630 -0.017059273 0.026516304 -0.010913418 -0.011991162 -0.011890005 0.000449184 0.005493007 -0.007775648 0.010810089 -0.013396815 0.010424670 -0.001270944 -0.003563893 -0.005780705 -0.003667780 0.002125332 0.002150282 -0.001724634 -0.002339856 0.003517629 0.014043328 -0.000517019 -0.004792525 0.000166755 0.001463743 0.015760127 -0.005332261 -0.004507428 0.009896307 -0.012123516 -0.003799947 0.006177579 0.003623913 0.009487368 -0.010527727 0.006011814 0.009075042 -0.010661330 -0.004325329 -0.013490231 0.003874294 -0.006535575 -0.007581185 -0.001600188 0.005026732 -0.009748229 -0.005237278 -0.009445291 -0.009836867 -0.003377662 -0.010068371 0.000411369 -0.008476248 -0.001568404 0.006871079 0.006524947 -0.003459139 -0.000305310 0.005356672 -0.001955983 -0.002201693 0.005855983 -0.005765543 -0.003645629 0.002044724 0.005970407 -0.005028444 0.001278291 0.008251578 -0.004439729 -0.000412932 0.006092645 -0.005669622 0.005031246 0.000275292 0.004086400 0.006708374 0.004090030 0.005839098 0.006552925 0.000982982 0.003983489 -0.005474201 0.001582563 0.003851025 -0.011327644 0.000877822 0.000187151 -0.007411643 0.004549548 0.004231009 0.002166000 -0.003517049 0.004724106 0.000282021 -0.004163950 -0.002064839 -0.001339153 0.000114945 0.002169762 -0.001625392 0.006836933 0.001816063 0.001307477 0.000067946 -0.000372024 -0.003156888 -0.006118964 0.001286545 -0.001705893 0.000188027 0.000526708 -0.000703372 0.001061070 0.000426351 0.026516304 0.008320530 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -847.599738915219 -847.599761585885 -0.000022670665 -847.599761593388 -0.000000007504 -847.599761659004 -0.000000065615 -847.599761668115 -0.000000009111 -847.599761669958 -0.000000001843 -847.599761670211 -0.000000000252 -847.599761670179 0.000000000031 -847.599761670 8 8.432142507164e+02 -5.242007190291e+03 1.894946099639e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795350. IVT= 218326 IEndB= 218326 NGot= 939524096 MDV= 398215915 LenX= 398215915 LenY= 398149938 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -19.048978 -14.401167 -14.383274 -10.235305 -10.231295 -10.214693 -10.206102 -10.203214 -10.202067 -10.200327 -10.198965 -10.193552 -10.172192 -10.139324 -10.131228 -10.124509 -10.112646 -10.104942 -10.104269 -10.094546 -1.228904 -1.197319 -1.176586 -0.996069 -0.984458 -0.972825 -0.950616 -0.941472 -0.940561 -0.928383 -0.913874 -0.879735 -0.870700 -0.849666 -0.825041 -0.803811 -0.773495 -0.756251 -0.749653 -0.746066 -0.739497 -0.729250 -0.723009 -0.709350 -0.700164 -0.684914 -0.671653 -0.664298 -0.655892 -0.649741 -0.638179 -0.634108 -0.628496 -0.624506 -0.621347 -0.619615 -0.618644 -0.616060 -0.614086 -0.612947 -0.606720 -0.604452 -0.590881 -0.587172 -0.583585 -0.574267 -0.568867 -0.559593 -0.553500 -0.513825 -0.511539 -0.501047 -0.478713 -0.418978 -0.411196 -0.291626 -0.263566 -0.228751 -0.220295 -0.208878 -0.202449 -0.198875 -0.192360 -0.189362 -0.186796 -0.183519 -0.181166 -0.177243 -0.167008 -0.164421 -0.149212 -0.144206 -0.131153 -0.128521 -0.121407 -0.119604 -0.117750 -0.115011 -0.108903 -0.103841 -0.098239 -0.088898 -0.087437 -0.082456 -0.074748 -0.072554 -0.068128 -0.066664 -0.059216 -0.054906 -0.047307 -0.043835 -0.043403 -0.036367 -0.032245 -0.029454 -0.023774 -0.019641 -0.011374 -0.002243 0.007013 0.013035 0.017149 0.026212 0.031336 0.032681 0.038070 0.042553 0.047851 0.051058 0.054489 0.058274 0.067679 0.070486 0.073355 0.080971 0.085743 0.088712 0.093577 0.099694 0.116261 0.120158 0.122418 0.128996 0.136740 0.142269 0.151329 0.157435 0.159914 0.171634 0.178171 0.180056 0.185674 0.187707 0.191658 0.197998 0.205476 0.208370 0.213644 0.218099 0.231841 0.238233 0.243413 0.245103 0.252859 0.266367 0.290831 0.302138 0.319605 0.332126 0.349076 0.370210 0.380444 0.395539 0.406872 0.422447 0.428814 0.439069 0.455552 0.484632 0.510558 0.515075 0.535639 0.549671 0.557296 0.563906 0.607077 0.615504 0.639501 0.645970 0.651950 0.679234 0.683500 0.693532 0.716583 0.726488 0.738218 0.748507 0.758968 0.768511 0.771028 0.782679 0.793411 0.797584 0.809853 0.813422 0.827072 0.837019 0.840339 0.867546 0.874956 0.884212 0.890370 0.904360 0.915457 0.931222 0.942572 0.950944 0.957721 0.977271 1.003505 1.009470 1.015898 1.032217 1.039391 1.071530 1.095925 1.109526 1.112004 1.133563 1.155072 1.181970 1.278798 1.300617 1.378054 1.579988 22.107136 22.195753 22.222327 22.266261 22.306879 22.310664 22.315212 22.317973 22.326668 22.359434 22.376963 22.384867 22.398226 22.428290 22.473190 22.521125 22.576906 31.178342 31.209345 41.325683 29.116209 22.050532 22.050132 15.956627 15.956438 15.956395 15.955937 15.955632 15.955840 15.957658 15.955721 15.955420 15.953694 15.953612 15.956071 15.952971 15.954581 15.954977 15.956201 15.955791 2.458101 1.777736 1.780019 1.478550 1.596328 1.649918 1.438153 1.425343 1.413526 1.542131 1.481608 1.674380 1.612541 1.618916 1.491865 1.425056 1.594681 1.368019 1.279790 1.247536 1.386559 1.308903 1.323908 1.264449 1.365692 1.171682 1.212919 1.327945 1.190907 1.074293 1.189373 1.309937 1.256366 1.258524 1.183215 1.170194 1.193467 1.226667 1.276190 1.389206 1.267792 1.338857 1.303796 1.442425 1.369346 1.443619 1.259714 1.143427 1.943663 1.426205 1.297504 1.480996 1.313732 1.297715 1.383301 1.755961 1.891972 1.551825 1.668650 1.643914 1.776788 1.529428 1.649952 1.679771 1.701969 1.591839 1.471048 1.715850 1.397388 1.515156 1.318665 1.570430 1.139716 1.199655 1.194978 1.414980 1.245365 1.265311 1.237919 1.265693 1.520405 1.736980 1.597498 1.321714 1.298031 1.401671 1.343231 1.512238 1.432438 1.567190 1.430903 1.389850 1.385220 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13236 0.85931 0.94570 0.92267 1.10997 1.06217 1.24777 0.32626 0.27847 0.46252 1.15958 0.83070 0.83235 0.80743 0.98861 0.96937 0.99169 0.17037 0.17862 0.18425 1.15948 0.83083 0.82930 0.78548 0.99923 0.98069 0.99683 0.16503 0.20143 0.17559 1.17430 0.81408 0.72890 0.67743 0.98979 0.76375 0.88297 0.22205 0.00150 0.11120 1.17433 0.81407 0.72935 0.68277 0.99053 0.75604 0.87936 0.24567 -0.00823 0.09458 1.17435 0.81399 0.73201 0.72072 0.81118 0.99083 0.82485 0.07530 0.31021 0.10435 1.17441 0.81404 0.73924 0.63822 0.93468 0.82777 0.83746 0.12401 0.13088 0.07892 1.17427 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-0.000011891 0.000014243 -0.000002842 -0.000018566 -0.000001974 0.000010344 -0.000004872 0.000007741 -0.000001232 -0.000007896 -0.000021693 -0.000013963 -0.000004989 -0.000011135 -0.000015531 0.000000300 -0.000003928 0.000006180 0.000000648 -0.000009113 0.000004385 0.000016073 -0.000009590 -0.000007471 -0.000012249 -0.000009403 0.000001998 0.000008217 -0.000004359 0.000005380 0.000021322 0.000005695 0.000008089 0.000006373 -0.000008658 0.000005667 -0.000021036 0.000002713 -0.000002462 -0.000005360 0.000001904 0.000011834 0.000011999 0.000001987 0.000004791 -0.000006838 0.000002788 0.000000906 -0.000006077 0.000001500 248.19469999999984 AuxInfo=1/0/N:13,9,10,11,8,7,19,20,17,18,5,4,14,6,15,12,16,3,2,1/E:(2,3,4)/CRV:7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.4,19.4/rA:48ON4N4CCCCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s2;s3;s3;s3;s1s6;s7;s12;s14;s1s15;s15;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000193067 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C17H28N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.19469999999984 2 1 AuxInfo=1/0/N:13,9,10,11,8,7,19,20,17,18,5,4,14,6,15,12,16,3,2,1/E:(2,3,4)/CRV:7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.4,19.4/rA:48ON4N4CCCCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s2;s3;s3;s3;s1s6;s7;s12;s14;s1s15;s15;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23082.inp" -scrdir="/scratch/" chk=000193067-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 000193067 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 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000168 0.000051 0.053195 0.016902 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.712717e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1656.2470817695 256 592 256 75 75 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 48 48 48 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 0 0 0 0 248.19469999999984 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0.000000 1.439752 2.604533 4.720105 3.059033 3.575421 1.476898 3.111886 3.881231 5.511099 5.874019 4.608363 0.000000 5.362264 2.624585 5.474347 3.085365 4.549873 3.973373 1.531779 3.103095 6.873595 5.438686 5.733949 4.556507 0.000000 2.321679 3.687334 5.944176 4.224147 4.905493 2.625548 3.680593 4.982796 6.765641 7.078069 5.596710 1.384972 5.107308 0.000000 2.331207 4.751450 6.118157 4.896988 5.378807 3.748824 4.835496 6.131362 6.822355 7.364909 5.462150 2.288699 6.149847 1.448703 0.000000 1.425945 4.559068 5.016678 4.336512 4.484623 3.655185 5.015529 5.912008 5.573293 6.368030 4.307628 2.279929 6.261542 2.306159 1.426150 0.000000 3.662901 6.114678 7.343139 6.229065 6.730650 5.135370 6.028108 7.510660 8.012938 8.582740 6.511927 3.693643 7.267315 2.642499 1.420005 2.453981 0.000000 2.521321 5.755504 5.345235 5.269338 5.181975 4.945100 6.272874 7.083615 5.685098 6.729108 4.392119 3.645544 7.411666 3.659198 2.496824 1.400482 2.903479 0.000000 4.186281 7.043426 7.568394 6.902887 7.210190 6.108486 7.095723 8.461327 8.091350 8.853850 6.558567 4.637862 8.269100 3.840765 2.422821 2.773362 1.407767 2.481415 0.000000 3.747746 6.893217 6.695566 6.498745 6.551571 6.030116 7.199683 8.278470 7.057042 8.028693 5.627136 4.618024 8.332824 4.229353 2.815785 2.384010 2.471403 1.414620 1.426275 0.000000 4.179802 2.122529 2.858013 1.101671 2.204163 3.521091 2.692564 2.733255 4.280787 2.850264 3.375883 4.064374 2.656863 5.128796 5.824116 5.317217 7.102737 6.194130 7.775077 7.384349 0.000000 2.594386 2.118694 2.875271 1.101253 2.189305 2.786064 2.641312 3.451840 4.215715 3.613601 2.719579 2.684321 3.315656 3.649924 4.115777 3.570753 5.365078 4.463257 5.981841 5.606561 1.797026 0.000000 2.406259 2.863810 2.125813 2.184235 1.101713 2.758408 4.258339 3.525010 2.582201 3.456250 2.765695 3.026321 5.169824 4.362341 4.720322 3.737276 6.066095 4.412639 6.497858 5.805440 3.108810 2.497594 0.000000 4.059761 2.854269 2.129089 2.208226 1.102949 3.462825 4.304449 2.778531 2.672394 2.694151 3.461261 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6.135839 5.892503 5.585453 4.646993 2.458138 2.509372 3.869425 5.140567 4.009834 8.084876 8.624327 8.205844 5.571558 7.335170 6.703495 5.821433 6.766289 7.549909 0.000000 5.370851 2.991845 4.954340 2.871637 4.317266 4.422133 2.219671 3.614124 6.436517 4.760770 5.096343 4.833118 1.103072 5.447454 6.287599 6.229278 7.379169 7.234919 8.235980 8.174149 2.195454 2.992391 5.054482 4.677361 5.140191 4.779829 3.122672 2.556616 3.211808 4.567608 4.045206 6.668630 7.058250 6.866149 3.837768 5.607857 5.101139 4.304127 5.468125 5.992726 1.763978 0.000000 6.046906 2.932646 5.767201 3.511551 4.792747 4.364004 2.215433 2.830201 7.082700 5.566739 6.279516 5.222414 1.102551 5.895195 7.022180 7.078829 8.201217 8.246720 9.222386 9.243264 2.955397 4.022769 5.500834 4.796848 4.999553 4.388010 2.566509 3.130797 2.329755 3.894040 2.885744 7.052300 7.841672 7.513906 4.806043 6.548523 5.567398 5.689093 6.584546 7.236736 1.766527 1.801226 0.000000 3.373142 4.034607 6.826631 4.847647 5.686637 3.042171 3.711652 5.199407 7.706529 7.862955 6.553002 2.209374 5.114251 1.090305 2.270714 3.362108 3.086570 4.672610 4.441905 5.075899 5.651445 4.361976 5.229108 6.340269 3.920215 2.838576 3.481063 3.070461 6.051294 5.616729 5.085487 8.088684 8.611019 7.277201 7.559815 8.716052 8.293637 6.338113 5.873527 7.559145 5.216111 5.625679 5.869520 0.000000 4.527241 6.594962 8.243411 6.888915 7.532093 5.617254 6.302274 7.954608 8.982180 9.427371 7.455173 4.267436 7.521215 2.998360 2.196107 3.456388 1.093937 3.997359 2.181518 3.464859 7.715353 6.050477 6.912117 8.419879 6.292446 5.728153 6.336770 5.357809 8.737728 8.279096 8.024861 9.636390 9.679506 8.354059 9.179794 10.036326 10.100545 7.272091 6.581036 8.209991 7.512931 7.733264 8.458657 3.052585 0.000000 2.849186 6.006734 4.858136 5.311201 4.943873 5.308751 6.716266 7.238262 4.981286 6.266260 3.895449 4.194195 7.775868 4.496853 3.495154 2.196824 3.996773 1.093734 3.475097 2.191252 6.204173 4.602337 4.172442 5.903281 5.272864 6.209415 7.331430 6.044480 7.829655 7.088957 7.929355 5.870919 5.369575 4.160340 6.530111 6.503511 7.018897 4.387485 2.837285 4.202501 8.385503 7.504868 8.546131 5.557969 5.090532 0.000000 5.279801 8.084833 8.606531 7.957795 8.292794 7.150627 8.047031 9.510894 9.115025 9.871711 7.534522 5.681745 9.185915 4.780652 3.419937 3.866785 2.168584 3.457504 1.093814 2.177203 8.801239 7.011250 7.586776 9.285313 7.606711 7.548748 8.320455 7.055275 10.234503 9.689772 9.804956 9.940728 9.594449 8.369595 9.769332 10.243205 10.676501 7.503132 6.584552 7.999058 9.304889 9.150152 10.166268 5.245008 2.510617 4.360298 0.000000 4.669235 7.856056 7.236788 7.341411 7.277567 7.032623 8.207804 9.225600 7.466714 8.554630 6.082726 5.652850 9.287981 5.321733 3.909859 3.383555 3.450257 2.169386 2.179936 1.094418 8.195120 6.449563 6.533749 8.280852 7.215966 7.730761 8.709342 7.320118 9.867487 9.215408 9.765541 8.381509 7.767017 6.661182 8.664573 8.737442 9.390356 6.311868 5.108869 6.296987 9.661509 9.055791 10.201002 6.166922 4.352956 2.514559 2.488366 0.000000 C17H28N2O(2+) 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 0 248.19469999999984 AuxInfo=1/0/N:13,9,10,11,8,7,19,20,17,18,5,4,14,6,15,12,16,3,2,1/E:(2,3,4)/CRV:7.3,8.3,9.3,10.3,13.3,15.3,16.3,17.3,18.4,19.4/rA:48ON4N4CCCCCCCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s2;s2;s3;s3;s3;s1s6;s7;s12;s14;s1s15;s15;s16;s17;s18s19;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4232653 0.2293870 0.1688721 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= 15576 NPrTT= 77532 LenC2= 14038 LenP2D= 44066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 7.31D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 249 249 250 250 250 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -847.227143566648 -846.697265189997 0.529878376651 -847.403340411884 -0.706075221887 -847.586591224230 -0.183250812346 -847.585059623539 0.001531600692 -847.599051109064 -0.013991485525 -847.599697088264 -0.000645979200 -847.599809507201 -0.000112418938 -847.599825994670 -0.000016487469 -847.599730692265 0.000095302405 -847.599730455878 0.000000236386 -847.599731516912 -0.000001061034 -847.599731931819 -0.000000414907 -847.599731998922 -0.000000067103 -847.599732005281 -0.000000006359 -847.599732005358 -0.000000000077 -847.599732005420 -0.000000000062 -847.599732005 17 8.432142781237e+02 -5.242007076304e+03 1.894945984406e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795782. IVT= 218758 IEndB= 218758 NGot= 939524096 MDV= 398215483 LenX= 398215483 LenY= 398149506 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= 32896 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523356 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549590918. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 4.98D+02 1.43D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 1.19D+02 1.95D+00. 144 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 4.39D-01 6.14D-02. 144 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 8.23D-05 7.85D-04. 62 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 9.40D-09 9.30D-06. 4 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 4.82D-13 4.92D-08. 2 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 3.51D-16 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 644 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.312 20.944 208.366 21.006 3.420 135.230 445.733 32.398 378.466 63.931 10.401 231.045 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5151S 2017-10-22T23:37:45.000+02:00 -19.04898 -14.40116 -14.38328 -10.23529 -10.23129 -10.21470 -10.20610 -10.20322 -10.20207 -10.20033 -10.19896 -10.19356 -10.17219 -10.13933 -10.13123 -10.12452 -10.11265 -10.10494 -10.10427 -10.09455 -1.22890 -1.19732 -1.17659 -0.99607 -0.98446 -0.97283 -0.95062 -0.94147 -0.94056 -0.92838 -0.91387 -0.87974 -0.87070 -0.84967 -0.82504 -0.80381 -0.77350 -0.75625 -0.74965 -0.74606 -0.73950 -0.72925 -0.72301 -0.70935 -0.70017 -0.68492 -0.67165 -0.66430 -0.65589 -0.64974 -0.63818 -0.63411 -0.62850 -0.62451 -0.62135 -0.61962 -0.61864 -0.61606 -0.61409 -0.61295 -0.60672 -0.60445 -0.59088 -0.58717 -0.58358 -0.57427 -0.56887 -0.55959 -0.55350 -0.51383 -0.51154 -0.50105 -0.47872 -0.41898 -0.41120 -0.29163 -0.26357 -0.22875 -0.22029 -0.20888 -0.20245 -0.19887 -0.19236 -0.18936 -0.18680 -0.18352 -0.18117 -0.17725 -0.16701 -0.16442 -0.14921 -0.14419 -0.13115 -0.12851 -0.12140 -0.11960 -0.11775 -0.11501 -0.10892 -0.10384 -0.09823 -0.08890 -0.08744 -0.08245 -0.07474 -0.07255 -0.06813 -0.06667 -0.05921 -0.05491 -0.04730 -0.04383 -0.04340 -0.03637 -0.03224 -0.02946 -0.02377 -0.01964 -0.01138 -0.00225 0.00701 0.01303 0.01715 0.02621 0.03134 0.03268 0.03807 0.04256 0.04785 0.05106 0.05449 0.05827 0.06769 0.07049 0.07335 0.08098 0.08574 0.08869 0.09358 0.09969 0.11627 0.12017 0.12242 0.12900 0.13674 0.14223 0.15133 0.15744 0.15990 0.17164 0.17817 0.18007 0.18569 0.18771 0.19165 0.19795 0.20547 0.20837 0.21363 0.21810 0.23184 0.23822 0.24340 0.24512 0.25289 0.26639 0.29084 0.30213 0.31961 0.33215 0.34907 0.37022 0.38045 0.39551 0.40686 0.42245 0.42878 0.43905 0.45554 0.48463 0.51056 0.51507 0.53565 0.54966 0.55732 0.56391 0.60706 0.61550 0.63950 0.64597 0.65196 0.67923 0.68349 0.69355 0.71658 0.72649 0.73822 0.74851 0.75898 0.76850 0.77104 0.78268 0.79341 0.79758 0.80985 0.81342 0.82707 0.83701 0.84034 0.86755 0.87496 0.88421 0.89037 0.90437 0.91546 0.93123 0.94257 0.95095 0.95772 0.97727 1.00351 1.00947 1.01591 1.03222 1.03939 1.07153 1.09593 1.10953 1.11200 1.13356 1.15507 1.18197 1.27880 1.30063 1.37806 1.58001 22.10713 22.19576 22.22232 22.26626 22.30688 22.31066 22.31521 22.31798 22.32666 22.35944 22.37696 22.38486 22.39823 22.42829 22.47319 22.52112 22.57690 31.17835 31.20934 41.32569 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 O N N 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 -0.347207 -0.113150 -0.123898 -0.365817 -0.358249 -0.557827 -0.299657 -0.580713 -0.539586 -0.549091 -0.571712 0.407077 -0.699790 -0.463615 0.303635 0.191106 -0.378775 -0.362613 -0.215477 -0.189272 0.279636 0.309038 0.319083 0.281895 0.281366 0.313160 0.269923 0.285181 0.277110 0.258465 0.288961 0.274021 0.284315 0.278988 0.260527 0.289365 0.276612 0.267943 0.295113 0.284707 0.295135 0.232448 0.254077 0.295972 0.278149 0.248493 0.268901 0.266047 2.00000 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 O N N C C C C C C C C C C C C C C C C C -0.347207 -0.113150 -0.123898 0.222857 0.242730 0.036698 0.255447 0.243823 0.297737 0.277413 0.276051 0.407077 0.081870 -0.167643 0.303635 0.191106 -0.100627 -0.114120 0.053424 0.076775 2.00000 -4.70409906e+00 6.51247749e-01 1.80646936e-01 2.57311906e+02 2.09444053e+01 2.08366151e+02 2.10060112e+01 3.42000449e+00 1.35229748e+02 -9.5660 -8.2791 -2.7491 -0.0006 0.0005 0.0006 22.4131 28.7065 44.4512 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.1795 28.6015 44.2494 51.3456 73.2351 84.6952 106.1105 130.0616 151.3286 173.8949 195.2218 229.5073 236.0010 239.7580 253.3548 261.1327 264.1654 281.9309 287.0605 312.7764 335.5205 339.9056 363.3291 392.0611 421.7425 425.7497 444.9523 449.8709 461.1617 500.9231 505.9409 533.6955 557.3852 594.5478 602.7985 682.3506 703.5159 730.9241 742.5854 756.8325 765.2612 789.8738 800.9105 808.4557 844.9570 858.7192 863.3986 884.2440 889.3313 897.4959 913.6810 931.6592 959.8585 960.7949 975.2646 1006.5786 1007.5385 1011.8222 1044.1907 1051.4904 1059.1067 1092.6838 1097.9004 1105.4462 1112.1111 1138.4749 1151.9173 1154.1738 1157.5763 1166.1021 1180.3052 1213.5301 1216.0689 1220.8296 1247.8923 1256.5598 1274.2361 1292.0698 1315.0724 1319.0597 1331.7394 1338.2162 1363.0072 1367.5552 1400.8515 1412.8551 1416.1422 1423.6466 1426.8952 1430.6962 1434.8916 1445.6096 1451.2347 1453.6157 1458.4178 1462.8607 1464.8083 1467.1752 1470.3984 1476.6221 1479.5277 1482.5191 1486.6574 1489.9651 1490.6394 1492.7933 1501.0338 1577.3857 1596.6953 1619.3908 3004.7280 3026.6540 3026.7338 3028.0172 3028.2740 3029.8828 3033.4236 3037.8312 3045.7600 3089.0630 3092.9060 3103.6934 3111.9867 3116.7661 3123.8519 3140.4637 3145.0888 3146.1323 3148.3403 3149.6230 3150.5233 3152.9129 3153.7561 3155.9104 3163.6242 3173.3167 3187.5952 3211.4731 3.9475 2.7787 3.8102 3.8200 2.3442 2.9679 2.2932 2.0713 4.6778 2.9061 1.2002 2.7995 1.2591 1.3695 3.0110 1.2364 1.1969 1.8282 3.6125 2.8319 2.2937 2.1302 2.4614 2.5245 2.9980 2.3470 3.3175 2.2368 2.9586 2.9109 3.8146 4.4160 3.4609 4.0663 6.7155 4.1590 4.9697 4.1809 4.3468 2.8368 1.2566 1.4131 1.1827 4.3985 3.5722 1.4029 2.8864 3.2621 1.4777 6.4398 2.7839 2.7287 1.8850 1.3823 2.2678 1.3497 2.1287 2.2614 1.2006 1.8637 1.7257 2.0960 2.5683 1.3103 1.4977 1.5678 1.6850 1.6004 1.5049 1.6471 1.2194 1.7834 1.8246 1.9358 1.9075 1.9943 1.4907 1.2436 1.3275 1.7549 1.2581 1.2912 1.2875 1.2448 1.2423 5.3218 1.2168 1.1613 1.2306 2.0847 1.1557 1.0894 1.1002 1.0628 1.1011 1.0612 1.0556 1.0903 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