Gaussian 09 GINC-KIMIK2133 CBGUSER 000066394 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 252.18009999999987 0 1 AuxInfo=1/0/N:13,15,19,11,17,9,8,18,12,16,20,14,7,6,10,5,4,3,2,1/CRV:3.3,5.3,8.3,10.3,11.3,12.3/rA:42OOOCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s6;s4;s7s8;s2s4;s6;s1s10;s4;s7;s11;s14s15;s14;s16;s17;s3s18s19;s5;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s2;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6784.inp" -scrdir="/scratch/" chk=000066394.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000066394 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 16 16 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 17 17 18 18 19 19 5 12 10 38 20 42 5 8 10 13 6 21 7 11 22 9 14 23 9 24 25 26 27 12 28 15 29 30 31 32 33 34 35 16 17 16 36 37 18 19 39 20 40 20 41 1.4292 1.4487 1.4124 0.9723 1.3603 0.9728 1.5291 1.5298 1.5295 1.5506 1.524 1.1018 1.5566 1.5292 1.0977 1.5541 1.5256 1.1014 1.5434 1.0979 1.0964 1.0966 1.0963 1.5349 1.0972 1.5262 1.096 1.0977 1.0948 1.0947 1.095 1.0961 1.0933 1.413 1.406 1.5102 1.0977 1.0969 1.406 1.3964 1.0859 1.392 1.0882 1.3889 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 10 20 5 5 5 8 8 10 1 1 1 4 4 6 5 5 5 7 7 11 6 6 6 9 9 14 4 4 4 9 9 24 7 7 7 8 8 26 2 2 2 4 4 12 6 6 6 15 15 29 1 1 1 10 10 31 4 4 4 33 33 34 7 7 16 11 11 11 16 16 36 14 14 15 14 14 19 16 16 20 17 17 20 3 3 18 1 2 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 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 38 42 8 10 13 10 13 13 4 6 21 6 21 21 7 11 22 11 22 22 9 14 23 14 23 23 9 24 25 24 25 25 8 26 27 26 27 27 4 12 28 12 28 28 15 29 30 29 30 30 10 31 32 31 32 32 33 34 35 34 35 35 16 17 17 16 36 37 36 37 37 15 18 18 19 39 39 20 40 40 20 41 41 18 19 19 105.8213 107.4824 108.9172 108.2463 97.6563 114.2411 116.5171 109.7942 110.0593 104.2182 116.6345 105.7538 112.266 110.2049 107.5193 108.4649 112.2998 109.5511 109.2416 110.4579 106.8266 111.4372 110.9968 107.4911 115.3795 106.0178 104.8765 111.5893 109.9205 110.7705 108.3526 109.6945 106.3483 113.7737 109.6971 110.0941 109.8554 107.045 106.065 113.7637 112.1155 108.1766 101.9106 110.9033 109.8791 109.7267 111.1576 110.0412 109.1659 109.8236 106.8787 107.0355 108.6691 108.6268 111.2281 113.0088 108.1655 112.2915 110.63 112.7824 107.4546 106.6859 106.6644 120.4516 121.1668 118.2506 114.1238 108.9172 108.6252 107.7604 109.7844 107.4208 122.4098 119.8392 117.7048 121.2597 121.1623 117.5767 120.825 119.7952 119.3798 120.101 119.1653 120.7333 120.1365 120.178 119.6852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 5 5 5 38 38 38 42 42 8 8 8 10 10 10 13 13 13 5 5 5 10 10 10 13 13 13 5 5 5 8 8 8 13 13 13 5 5 5 8 8 8 10 10 10 1 1 1 4 4 4 21 21 21 5 5 5 11 11 11 22 22 22 5 5 5 7 7 7 22 22 22 6 6 6 14 14 14 23 23 23 6 6 9 9 23 23 4 4 4 24 24 24 25 25 25 2 2 2 4 4 4 28 28 28 6 6 6 29 29 29 30 30 30 7 7 17 17 7 7 16 16 11 11 36 36 37 37 14 14 15 15 14 14 39 39 16 16 40 40 17 17 41 41 1 1 1 1 1 1 2 2 2 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 5 5 5 12 12 12 10 10 10 20 20 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 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 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 6 21 10 31 32 4 12 28 18 19 1 6 21 1 6 21 1 6 21 9 24 25 9 24 25 9 24 25 2 12 28 2 12 28 2 12 28 33 34 35 33 34 35 33 34 35 7 11 22 7 11 22 7 11 22 9 14 23 9 14 23 9 14 23 15 29 30 15 29 30 15 29 30 8 26 27 8 26 27 8 26 27 16 17 16 17 16 17 7 26 27 7 26 27 7 26 27 1 31 32 1 31 32 1 31 32 16 36 37 16 36 37 16 36 37 15 18 15 18 19 39 19 39 14 18 14 18 14 18 20 40 20 40 20 41 20 41 3 19 3 19 3 18 3 18 -36.658 -161.0157 79.5528 9.6265 -110.5894 131.949 173.2977 58.3154 -62.9997 -179.9745 -0.1581 169.3912 -63.4901 56.331 48.1495 175.2682 -64.9107 -67.9592 59.1595 178.9806 55.8468 -64.3901 178.3745 164.5866 44.3497 -72.8857 -69.4714 170.2917 53.0563 -160.9417 -40.0596 76.8485 84.2153 -154.9027 -37.9945 -41.5939 79.2882 -163.8037 56.0454 176.0936 -64.5355 177.8485 -62.1033 57.2676 -52.6155 67.4327 -173.1965 -177.8831 -57.0544 61.4786 61.9678 -177.2035 -58.6705 -59.4051 61.4236 179.9566 -53.0614 176.8544 62.6952 -175.7636 54.1521 -60.007 67.0132 -63.071 -177.2302 174.5348 53.687 -64.5149 -65.0849 174.0673 55.8654 54.4084 -66.4395 175.3587 49.1987 -74.2991 169.3451 176.9573 53.4595 -62.8963 -67.459 169.0432 52.6874 -24.2045 160.0299 -152.183 32.0514 91.5841 -84.1816 -50.8491 72.5625 -172.7007 70.3043 -166.2841 -51.5473 -173.9913 -50.5797 64.1571 142.6789 -98.7544 23.1375 20.6563 139.2231 -98.885 -96.9902 21.5766 143.4685 44.2686 -76.1812 167.1088 166.3124 45.8626 -70.8474 -76.8129 162.7373 46.0273 4.2658 -178.2653 -179.8471 -2.3782 177.8761 -1.6943 2.0198 -177.5506 -14.2676 168.2121 106.8261 -70.6941 -136.4746 46.0052 1.4065 -178.6659 178.9931 -1.0793 -0.6392 179.6004 178.9461 -0.8143 179.8297 0.0124 -0.0982 -179.9155 179.7791 -0.4036 -0.4643 179.353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 13530 NPrTT= 68382 LenC2= 12119 LenP2D= 39454. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 3.91D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00203 0.00450 0.00555 0.00559 0.00669 0.00972 0.01062 0.01186 0.01555 0.01693 0.02004 0.02073 0.02084 0.02098 0.02181 0.02191 0.02217 0.02224 0.02939 0.03176 0.03393 0.03706 0.03945 0.04133 0.04240 0.04258 0.04467 0.04724 0.04831 0.05114 0.05309 0.05347 0.05386 0.05435 0.05465 0.05563 0.05618 0.05756 0.05918 0.06032 0.06156 0.07121 0.07663 0.07854 0.08021 0.08102 0.08391 0.08691 0.09568 0.10006 0.11094 0.11226 0.11583 0.11911 0.13572 0.13928 0.15066 0.15631 0.15996 0.16000 0.16005 0.16017 0.16049 0.16128 0.16502 0.17551 0.18621 0.19050 0.19968 0.21189 0.22478 0.22918 0.23482 0.24346 0.24683 0.24969 0.26770 0.27079 0.27387 0.27844 0.28095 0.28597 0.28825 0.29436 0.29707 0.30178 0.30865 0.33020 0.33548 0.33646 0.33935 0.33943 0.33959 0.34011 0.34028 0.34037 0.34095 0.34103 0.34131 0.34183 0.34217 0.34302 0.34467 0.34726 0.34923 0.35071 0.35318 0.35755 0.38326 0.39559 0.41407 0.44115 0.44125 0.45818 0.46812 0.47924 0.52508 0.52835 0.53180 RFO step: Lambda=-2.48741246D-07. 1 2 3 0.00182457 0.00000194 0.00000000 0.00000132 0.00000018 0.00000018 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 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 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 2.80614 2.82036 2.76941 1.87010 2.66312 1.86926 2.92934 2.91946 2.93406 2.92912 2.87745 2.11493 2.95624 2.91205 2.09512 2.94718 2.90641 2.10879 2.94307 2.09890 2.09071 2.09214 2.09049 2.96065 2.10222 2.91202 2.08760 2.09659 2.09282 2.08958 2.08601 2.08382 2.08352 2.70278 2.67934 2.88929 2.09798 2.09141 2.67149 2.66543 2.06858 2.66220 2.07041 2.67122 2.07483 1.82777 1.91097 1.93048 1.87447 1.70942 1.96922 2.04143 1.95107 1.90626 1.82593 2.00512 1.87846 1.98007 1.88747 1.88163 1.85882 1.98708 1.90561 1.91242 1.91029 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1.95287 1.88865 1.88133 1.89201 2.11287 2.11009 2.05912 1.97913 1.89872 1.92873 1.89230 1.91009 1.84999 2.12945 2.09154 2.06203 2.13420 2.08877 2.06021 2.11253 2.10207 2.06858 2.07581 2.09921 2.10817 2.04296 2.14706 2.09316 -0.63576 -2.81817 1.36879 0.16703 -1.96375 2.23875 -2.99857 1.27049 -0.89042 -3.14117 -0.00316 2.95874 -1.12651 0.95998 0.83720 3.03513 -1.16156 -1.16652 1.03141 3.11790 0.97076 -1.13116 3.10099 2.86911 0.76719 -1.28385 -1.19805 2.98322 0.93218 -2.82719 -0.69898 1.33945 1.46333 -2.69165 -0.65322 -0.77449 1.35371 -2.89104 0.75459 2.83790 -1.34898 2.86931 -1.33057 0.76573 -1.12678 0.95653 3.05283 -3.08733 -0.97811 1.13476 1.09659 -3.07738 -0.96451 -0.99283 1.11639 -3.05392 -0.94751 3.08293 1.06724 -3.10393 0.92651 -1.08918 1.11026 -1.14249 3.12501 3.05078 0.92834 -1.12211 -1.15336 3.00739 0.95694 0.92883 -1.19360 3.03913 0.89424 -1.25808 2.99919 3.11588 0.96356 -1.06235 -1.11237 3.01849 0.99258 -0.39507 2.79800 -2.62938 0.56369 1.60528 -1.48484 -0.90279 1.23821 -3.02628 1.20217 -2.94002 -0.92132 -3.04095 -0.89996 1.11874 2.45722 -1.73734 0.40925 0.35438 2.44301 -1.69359 -1.66880 0.41982 2.56641 0.80371 -1.30328 2.95568 2.92221 0.81522 -1.20900 -1.29554 2.88065 0.85643 0.07013 -3.09132 -3.12148 0.00026 3.09261 -0.04603 0.00095 -3.13769 -0.27387 2.88726 1.83675 -1.28531 -2.43604 0.72509 -0.00095 3.13863 3.12154 -0.02206 -0.00144 -3.14085 3.13725 -0.00217 3.13859 0.00046 -0.00103 -3.13916 -3.13720 0.00072 0.00220 3.14012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000018 0.008173 0.001825 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.851512e-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 1 1 2 2 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 17 17 18 18 19 19 5 12 10 38 20 42 5 8 10 13 6 21 7 11 22 9 14 23 9 24 25 26 27 12 28 15 29 30 31 32 33 34 35 16 17 16 36 37 18 19 39 20 40 20 41 1.4849 1.4925 1.4655 0.9896 1.4093 0.9892 1.5501 1.5449 1.5526 1.55 1.5227 1.1192 1.5644 1.541 1.1087 1.5596 1.538 1.1159 1.5574 1.1107 1.1064 1.1071 1.1062 1.5667 1.1124 1.541 1.1047 1.1095 1.1075 1.1058 1.1039 1.1027 1.1026 1.4302 1.4178 1.5289 1.1102 1.1067 1.4137 1.4105 1.0946 1.4088 1.0956 1.4135 1.098 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 5 10 20 5 5 5 8 8 10 1 1 1 4 4 6 5 5 5 7 7 11 6 6 6 9 9 14 4 4 4 9 9 24 7 7 7 8 8 26 2 2 2 4 4 12 6 6 6 15 15 29 1 1 1 10 10 31 4 4 4 33 33 34 7 7 16 11 11 11 16 16 36 14 14 15 14 14 19 16 16 20 17 17 20 3 3 18 1 2 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 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 38 42 8 10 13 10 13 13 4 6 21 6 21 21 7 11 22 11 22 22 9 14 23 14 23 23 9 24 25 24 25 25 8 26 27 26 27 27 4 12 28 12 28 28 15 29 30 29 30 30 10 31 32 31 32 32 33 34 35 34 35 35 16 17 17 16 36 37 36 37 37 15 18 18 19 39 39 20 40 40 20 41 41 18 19 19 104.7236 109.4906 110.6085 107.399 97.9428 112.8279 116.9651 111.788 109.2204 104.6182 114.8852 107.6277 113.4495 108.1441 107.8097 106.5023 113.8511 109.1836 109.5736 109.4515 108.2189 112.2286 110.8685 105.5797 114.2372 106.3432 106.9518 110.93 109.4155 110.5682 109.1248 109.7843 106.9221 113.2678 109.1304 109.7727 110.3274 107.85 106.2493 111.4534 113.5768 109.7605 102.6792 108.9405 110.1794 109.6217 110.0399 109.2326 110.3978 110.2635 107.2494 106.9756 108.8878 108.1322 112.7375 110.2268 109.7349 111.0918 109.3409 111.8838 108.2268 107.8071 108.3809 121.0636 120.888 117.9831 113.3883 108.7753 110.5092 108.4189 109.4516 106.008 121.9974 119.8368 118.1564 122.2718 119.6896 118.0384 121.0389 120.4356 118.5254 118.944 120.2597 120.7962 117.0654 123.0088 119.9254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 5 5 5 38 38 38 42 42 8 8 8 10 10 10 13 13 13 5 5 5 10 10 10 13 13 13 5 5 5 8 8 8 13 13 13 5 5 5 8 8 8 10 10 10 1 1 1 4 4 4 21 21 21 5 5 5 11 11 11 22 22 22 5 5 5 7 7 7 22 22 22 6 6 6 14 14 14 23 23 23 6 6 9 9 23 23 4 4 4 24 24 24 25 25 25 2 2 2 4 4 4 28 28 28 6 6 6 29 29 29 30 30 30 7 7 17 17 7 7 16 16 11 11 36 36 37 37 14 14 15 15 14 14 39 39 16 16 40 40 17 17 41 1 1 1 1 1 1 2 2 2 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 5 5 5 12 12 12 10 10 10 20 20 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 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 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 6 21 10 31 32 4 12 28 18 19 1 6 21 1 6 21 1 6 21 9 24 25 9 24 25 9 24 25 2 12 28 2 12 28 2 12 28 33 34 35 33 34 35 33 34 35 7 11 22 7 11 22 7 11 22 9 14 23 9 14 23 9 14 23 15 29 30 15 29 30 15 29 30 8 26 27 8 26 27 8 26 27 16 17 16 17 16 17 7 26 27 7 26 27 7 26 27 1 31 32 1 31 32 1 31 32 16 36 37 16 36 37 16 36 37 15 18 15 18 19 39 19 39 14 18 14 18 14 18 20 40 20 40 20 41 20 41 3 19 3 19 3 18 3 -36.351 -161.4038 78.5189 9.4615 -112.6494 128.1693 -172.0826 72.5256 -51.3027 -179.976 -0.1887 169.5306 -64.5136 55.0232 47.9624 173.9182 -66.545 -66.8324 59.1235 178.6603 55.5892 -64.8568 177.6339 164.3669 43.921 -73.5883 -68.6815 170.8725 53.3632 -162.043 -40.1115 76.6982 83.7691 -154.2994 -37.4897 -44.4306 77.501 -165.6894 43.0905 162.4751 -77.4501 164.2655 -76.3499 43.7249 -64.6996 54.6851 174.7598 -176.8548 -55.9898 65.0584 62.8495 -176.2856 -55.2373 -56.878 63.9869 -174.9649 -54.3395 176.5803 61.0979 -177.9082 53.0116 -62.4708 63.5706 -65.5095 179.0081 174.787 53.1919 -64.2956 -66.0808 172.3242 54.8366 53.202 -68.3931 174.1194 51.2867 -72.039 171.8938 178.5881 55.2624 -60.8049 -63.6867 172.9876 56.9203 -22.5751 160.4216 -150.5727 32.424 92.0509 -84.9524 -51.7385 70.926 -173.4293 68.8798 -168.4557 -52.811 -174.2394 -51.5748 64.0698 140.8869 -99.449 23.5481 20.4086 140.0727 -96.9303 -95.5129 24.1511 147.1482 46.1427 -74.5624 169.4519 167.5225 46.8174 -69.1682 -74.1491 165.1458 49.1602 4.0501 -177.0845 -178.862 0.0033 177.1641 -2.6587 0.0709 -179.752 -15.8037 165.3127 105.1025 -73.7811 -139.6918 41.4246 -0.0557 179.8267 178.8528 -1.2647 -0.0915 -179.9627 179.7341 -0.1371 179.8295 0.0354 -0.0551 -179.8492 -179.7443 0.037 0.1261 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.18009999999987 AuxInfo=1/0/N:13,15,19,11,17,9,8,18,12,16,20,14,7,6,10,5,4,3,2,1/CRV:3.3,5.3,8.3,10.3,11.3,12.3/rA:42OOOCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s6;s4;s7s8;s2s4;s6;s1s10;s4;s7;s11;s14s15;s14;s16;s17;s3s18s19;s5;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s2;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.566325 0.000000 8.894563 10.959529 0.000000 2.335490 2.464744 8.521389 0.000000 1.429248 3.601573 7.916873 1.529114 0.000000 2.513650 4.906385 6.444135 2.535138 1.524040 0.000000 3.826987 5.427242 5.707894 2.993336 2.499671 1.556578 0.000000 3.681470 3.305367 8.044093 1.529839 2.478604 2.992674 2.594504 0.000000 4.269207 4.723884 6.541571 2.541686 2.909794 2.570327 1.554138 1.543424 0.000000 2.399512 1.412358 9.954951 1.529468 2.302312 3.726393 4.328085 2.601730 3.930809 0.000000 3.033679 6.109963 6.185873 3.899512 2.535741 1.529236 2.516032 4.401860 3.905438 4.824444 0.000000 1.448729 2.446010 10.139708 2.379963 2.295781 3.698265 4.763253 3.774954 4.805580 1.534905 4.424644 0.000000 2.963577 2.809912 8.593829 1.550638 2.586448 3.077193 3.680232 2.520231 3.098256 2.524019 4.474792 3.036344 0.000000 5.042992 6.867146 4.182893 4.415602 3.862294 2.540150 1.525643 3.974123 2.602971 5.810041 2.915845 6.135332 4.803426 0.000000 4.413726 7.359007 4.880157 5.029286 3.868253 2.498644 2.997455 5.332846 4.439339 6.153510 1.526156 5.821606 5.325146 2.562183 0.000000 5.252760 7.665155 3.673767 5.211831 4.349143 2.864217 2.551308 5.097568 3.864777 6.531683 2.548331 6.541147 5.492516 1.412983 1.510234 0.000000 6.303579 7.671413 3.656961 5.310933 5.033911 3.840280 2.554372 4.530073 3.013051 6.739239 4.315374 7.277517 5.627187 1.406030 3.828590 2.419538 0.000000 6.615781 9.017028 2.385210 6.562701 5.750985 4.254025 3.840748 6.359928 5.006277 7.918068 3.828213 7.925146 6.727361 2.439328 2.496399 1.405993 2.778609 0.000000 7.470016 9.018935 2.383060 6.639149 6.279358 4.960064 3.843324 5.915445 4.386770 8.085411 5.168131 8.535946 6.837319 2.442244 4.308903 2.800252 1.396408 2.404479 0.000000 7.604838 9.621537 1.360293 7.177659 6.581352 5.127539 4.347613 6.705784 5.219801 8.603827 4.974795 8.820400 7.317170 2.822630 3.791158 2.433115 2.413390 1.391958 1.388916 0.000000 2.027796 3.948795 8.143978 2.171654 1.101848 2.132551 2.687248 2.687026 3.198905 2.550361 2.760031 2.653316 3.532110 4.084825 4.180602 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-0.14428 -0.10148 0.18917 1.17433 0.81397 0.75022 0.54267 0.92054 0.94081 0.77478 0.02397 0.17674 0.25097 1.17426 0.81400 0.74276 0.56092 0.92426 0.92440 0.81481 0.12031 0.21424 0.25756 1.17426 0.81406 0.74089 0.54404 0.93058 0.90863 0.82786 0.17621 0.09387 0.28202 1.17437 0.81396 0.77733 0.26580 0.78018 0.97691 0.81713 -0.00760 -0.10237 0.17598 0.52384 0.26520 0.52062 0.21198 0.51782 0.26088 0.51911 0.28064 0.51772 0.25005 0.51857 0.24782 0.52120 0.28177 0.52561 0.23783 0.51682 0.23136 0.51927 0.26640 0.52295 0.27350 0.51804 0.25802 0.51525 0.23684 0.51158 0.24300 0.51784 0.25656 0.51643 0.25125 0.51763 0.25062 0.49903 0.15529 0.52265 0.24727 0.51632 0.22496 0.51967 0.26270 0.49407 0.15278 1.3871 1.7206 -1.7061 2.7920 -106.3857 -118.4885 -120.2091 -12.1112 -5.3599 -1.2186 8.6420 -3.4607 -5.1813 -12.1112 -5.3599 -1.2186 66.8435 6.6314 -3.7303 -57.5197 45.3806 -35.0363 5.3099 -4.0464 -2.0541 -5.0486 -6009.7812 -1337.6343 -402.6457 -606.7754 -115.7873 -3.5331 -6.4352 -8.7256 -0.5382 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0.000000 3.058379 6.208609 6.234890 3.954907 2.567258 1.540989 2.537157 4.460587 3.938788 4.890410 0.000000 1.492473 2.537518 10.273584 2.435792 2.357771 3.747828 4.802495 3.843163 4.868629 1.566707 4.489948 0.000000 2.978652 2.811721 8.726718 1.550025 2.582612 3.089897 3.699019 2.562612 3.135181 2.529386 4.494136 3.050049 0.000000 5.077150 6.916360 4.259570 4.438172 3.855052 2.554778 1.538004 3.987513 2.601366 5.849076 2.927738 6.192384 4.841715 0.000000 4.446709 7.448184 4.924386 5.081662 3.901741 2.518747 3.035478 5.387853 4.467309 6.222028 1.540975 5.893890 5.342804 2.588580 0.000000 5.298673 7.743441 3.715456 5.258867 4.371266 2.890989 2.584789 5.137647 3.881077 6.596282 2.565701 6.618861 5.532837 1.430247 1.528947 0.000000 6.347721 7.708046 3.746906 5.329493 5.028661 3.865086 2.571901 4.530597 3.004517 6.775517 4.339166 7.338545 5.677534 1.417847 3.865021 2.441086 0.000000 6.676404 9.104431 2.403615 6.620091 5.783245 4.293584 3.877492 6.400970 5.023822 7.992457 3.853295 8.017380 6.791169 2.460909 2.525095 1.413691 2.798990 0.000000 7.542371 9.077942 2.480840 6.682620 6.302478 5.012122 3.882432 5.931815 4.392729 8.145732 5.216381 8.625949 6.915469 2.476964 4.370692 2.842917 1.410485 2.443288 0.000000 7.677004 9.702782 1.409263 7.235345 6.614024 5.177641 4.388895 6.740292 5.236517 8.678340 5.012054 8.918813 7.398875 2.851874 3.836187 2.457023 2.432570 1.408777 1.413549 0.000000 2.112858 4.019411 8.192301 2.176235 1.119173 2.147919 2.640393 2.660719 3.165668 2.580600 2.827566 2.731739 3.529876 4.058574 4.246500 4.641713 5.163385 6.036067 6.453379 6.817925 0.000000 2.833878 5.058578 6.496665 2.773092 2.158056 1.108688 2.198093 3.389469 2.863916 4.073512 2.161513 4.000189 2.684218 2.840808 2.677517 3.043457 4.056268 4.325122 5.099164 5.202231 3.069936 0.000000 4.032061 5.666387 6.182039 3.351857 2.654130 2.151812 1.115925 2.833656 2.158017 4.435614 2.736221 4.904782 4.399247 2.147457 3.447397 3.082384 3.017598 4.317223 4.283602 4.805872 2.329851 3.079460 0.000000 4.017718 3.628296 8.482427 2.182012 2.760776 3.468953 2.916973 1.110690 2.189199 2.789047 4.682623 4.014241 3.513328 4.335777 5.730204 5.493334 4.850290 6.759286 6.254599 7.087196 2.452700 4.094469 2.700976 0.000000 4.579470 3.219227 8.765307 2.193567 3.474053 4.026130 3.549181 1.106355 2.194529 3.022429 5.504639 4.417140 2.767652 4.787342 6.352688 6.005329 5.111710 7.194840 6.473502 7.400929 3.700757 4.194264 3.847397 1.781292 0.000000 4.678079 4.981559 6.480339 2.898329 3.427015 2.928855 2.188537 2.202076 1.107113 4.405252 4.316753 5.239656 2.891020 2.812634 4.613263 3.977144 3.088033 5.000355 4.337457 5.154424 3.962102 2.765237 3.076633 3.103373 2.486812 0.000000 5.323179 5.481419 6.519624 3.493481 3.865564 3.541809 2.196211 2.169211 1.106239 4.770271 4.724665 5.800174 4.141119 2.864684 5.123315 4.279318 2.775085 5.243594 4.120227 5.188490 3.898096 3.891682 2.462972 2.446126 2.528082 1.770555 0.000000 3.017986 2.118400 10.276537 2.183914 2.692380 4.139750 4.483406 2.745590 4.142180 1.112447 5.143134 2.212365 3.479888 6.020759 6.538144 6.841731 6.883993 8.235717 8.275505 8.870677 2.442966 4.682452 4.296479 2.434763 3.179946 4.801807 4.754933 0.000000 2.683149 6.203285 7.096619 4.218186 2.777082 2.182140 3.500442 5.042158 4.758516 4.909314 1.104711 4.164495 4.636393 3.985691 2.186696 3.506381 5.402847 4.693350 6.248276 5.944034 3.140820 2.552791 3.699115 5.285875 6.058326 5.068846 5.640197 5.254743 0.000000 3.447935 6.489561 6.437834 4.300792 2.851776 2.175295 2.720115 4.618417 4.175662 5.078850 1.109466 4.753652 5.146594 3.172684 2.188552 2.943898 4.483864 4.156528 5.369754 5.227328 2.657402 3.078556 2.450673 4.576087 5.715244 4.786917 4.792227 5.091349 1.782746 0.000000 2.126991 3.155791 10.942624 3.341489 3.047187 4.458773 5.477519 4.586002 5.657891 2.241053 4.956490 1.107472 4.138703 6.877325 6.443898 7.252910 8.048251 8.651757 9.333090 9.594760 3.064254 4.873180 5.382250 4.517859 5.191606 6.159003 6.511737 2.417543 4.549131 5.023380 0.000000 2.115977 2.598584 10.809443 2.998923 3.151835 4.364586 5.519457 4.495163 5.491587 2.207980 5.126607 1.105756 3.067750 6.832898 6.414781 7.194640 7.975320 8.558201 9.228525 9.481594 3.738757 4.353697 5.781804 4.846766 4.908423 5.668331 6.478404 3.070641 4.682639 5.558215 1.810028 0.000000 2.577636 3.151364 9.034636 2.202856 2.729200 3.227478 4.227470 3.509524 4.001192 2.821928 4.386937 2.747609 1.103869 5.287859 5.253356 5.720535 6.284657 6.974153 7.449545 7.746697 3.781130 2.687038 4.925640 4.356209 3.834454 3.755274 5.067551 3.874802 4.273267 5.148500 3.845253 2.490716 0.000000 3.809646 2.388477 9.598991 2.179611 3.506053 4.155780 4.601177 2.937593 3.751555 2.712128 5.581648 3.482457 1.102712 5.754574 6.432892 6.545949 6.442886 7.771620 7.689725 8.280912 4.327995 3.769342 5.249311 3.858970 2.727232 3.447150 4.613708 3.661892 5.709452 6.186870 4.524437 3.327552 1.787726 0.000000 3.646870 3.833824 7.867372 2.211824 3.003085 2.963040 3.341088 2.721500 2.732089 3.506405 4.391354 4.024752 1.102554 4.215892 4.942885 4.923156 4.930433 6.071718 6.084681 6.579210 3.964358 2.327175 4.242344 3.792197 2.906703 2.151226 3.714631 4.342567 4.696624 5.135376 5.103048 4.082496 1.782848 1.788397 0.000000 4.560720 7.542406 5.181302 5.275583 4.227999 2.869751 3.629160 5.755288 4.864190 6.434778 2.169891 6.004519 5.220182 3.194279 1.110206 2.154737 4.396385 2.901023 4.819415 4.201485 4.807658 2.590165 4.260866 6.266590 6.634877 4.776782 5.627564 6.920185 2.429200 3.084331 6.651310 6.341934 4.981463 6.294095 4.753382 0.000000 5.152009 8.359915 4.950527 6.038566 4.738919 3.481897 3.949354 6.348428 5.449977 7.071086 2.189629 6.623647 6.383227 3.397311 1.106726 2.165529 4.549456 2.696121 4.838578 4.070451 4.931420 3.741032 4.146745 6.577734 7.351300 5.670067 6.024463 7.308898 2.595517 2.469124 7.043846 7.174304 6.234086 7.480552 6.033931 1.770616 0.000000 4.181739 0.989612 11.972683 3.348946 4.353112 5.752249 6.272115 4.141533 5.622641 2.023566 6.883274 2.827620 3.771828 7.760271 8.203834 8.568036 8.571441 9.949120 9.955102 10.576229 4.541385 5.915600 6.358077 4.238672 4.023755 5.923632 6.290906 2.337056 6.803725 7.077335 3.123244 2.857033 3.992560 3.339096 4.813539 8.331989 9.061739 0.000000 6.570344 7.404354 4.628494 5.183714 5.156278 4.243405 2.774706 4.119866 2.658744 6.590946 4.981319 7.373900 5.595535 2.178529 4.760412 3.438664 1.094645 3.893463 2.153892 3.414884 5.227107 4.473226 3.123408 4.393378 4.533139 2.804040 2.074558 6.629509 6.038512 5.062785 8.090550 8.028934 6.360712 6.216916 4.884699 5.290027 5.505731 8.253455 0.000000 7.126737 9.831326 2.589762 7.372295 6.412719 4.922800 4.765182 7.308304 5.996847 8.686933 4.209195 8.540639 7.486485 3.458249 2.720366 2.183601 3.894451 1.095616 3.426468 2.158517 6.688779 4.901008 5.171895 7.668219 8.138573 5.952108 6.291671 8.964956 4.867462 4.537835 9.132897 9.034685 7.532537 8.502953 6.799282 2.920930 2.525994 10.657524 4.988796 0.000000 8.500347 9.759496 2.753768 7.445900 7.205802 5.989001 4.752063 6.541689 5.017335 8.908773 6.282829 9.509624 7.661539 3.466003 5.468620 3.940827 2.180770 3.443479 1.097952 2.189254 7.324030 6.061950 5.101496 6.839234 6.954042 4.921599 4.549483 9.001950 7.325882 6.396317 10.228926 10.113089 8.278190 8.344379 6.797561 5.894172 5.914988 10.638518 2.478383 4.336989 0.000000 9.651428 11.505372 0.989171 9.076320 8.556724 7.139943 6.248866 8.441104 6.897412 10.546922 6.988334 10.867864 9.177395 4.731822 5.758521 4.438151 3.937657 3.241374 2.540778 1.986405 8.735123 7.115723 6.615671 8.773665 8.983150 6.736758 6.655856 10.716249 7.902473 7.156081 11.557982 11.417173 9.576274 9.984409 8.281739 6.037326 5.853842 12.395781 4.645089 3.560715 2.392157 0.000000 0.9271781 0.1722205 0.1530030 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= 233 236 236 236 237 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 13530 NPrTT= 68382 LenC2= 12082 LenP2D= 39225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.39D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 234 234 236 236 236 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -885.113246435780 -885.221945622456 -0.108699186676 -885.477586011443 -0.255640388987 -885.486351025908 -0.008765014465 -885.493257616880 -0.006906590972 -885.494256173576 -0.000998556697 -885.494299917940 -0.000043744363 -885.494304628427 -0.000004710488 -885.494497751277 -0.000193122849 -885.494498277818 -0.000000526541 -885.494498293153 -0.000000015335 -885.494498560971 -0.000000267818 -885.494498570982 -0.000000010011 -885.494498571561 -0.000000000579 -885.494498571631 -0.000000000070 -885.494498571664 -0.000000000033 -885.494498572 16 8.822741185245e+02 -5.320503552515e+03 1.925125166357e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274593. IVT= 200658 IEndB= 200658 NGot= 4160749568 MDV= 3713827916 LenX= 3713827916 LenY= 3713767939 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.45737520e-01 6.76949462e-01 -6.71212636e-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 8 8 8 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 -0.004303598 -0.033618058 0.016525974 0.010345884 0.023129853 0.019885353 -0.028719178 -0.017623138 0.007920061 -0.001434332 0.016548677 0.003572474 -0.020945575 0.013169396 0.000026363 0.003008810 -0.008178340 -0.006358574 0.005907459 0.003048403 0.003828539 -0.001903295 0.000355254 -0.002870275 -0.003077666 -0.000204906 0.001095890 -0.006633688 -0.005584823 -0.003485688 -0.001277266 -0.001452850 0.001278381 0.008960960 -0.011483804 -0.005730996 0.000940616 -0.003429009 -0.000801165 0.008591463 0.002977974 -0.001478602 0.001219096 -0.002029095 -0.002417299 -0.004301308 -0.001927018 0.003211574 0.000965277 0.002690523 0.000264231 0.001488943 -0.009301934 0.000273122 0.008209106 0.015517572 -0.004785923 0.015906315 -0.001572602 -0.001978968 -0.002571975 0.007372638 -0.011812012 0.000259913 0.003205346 0.006743674 0.005204981 -0.003137474 -0.008559387 0.002252430 -0.001023823 -0.008246964 0.002389329 0.005228851 0.002629350 -0.002092823 0.000573955 0.006691828 -0.004572923 0.004535713 -0.003338595 -0.005790767 0.000610141 -0.011298303 0.005121526 -0.003331732 0.001696802 0.000687786 0.001050644 -0.007571467 0.005754922 -0.005305967 -0.007120841 0.003330325 0.002107255 0.007719179 0.002847264 -0.005026119 0.001386906 0.004637683 0.003458431 -0.001670787 -0.007096337 0.000136734 -0.000299684 -0.000100964 -0.004139684 0.006713299 -0.005419137 -0.005031818 -0.000086826 0.017161452 -0.000531742 -0.001534366 0.004846731 0.004510589 -0.000589313 -0.003087307 -0.004190021 0.000818112 -0.005582110 0.006528163 -0.000322515 -0.011128021 0.011367845 0.000077440 0.033618058 0.007912711 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -885.510450219147 -885.510482731761 -0.000032512613 -885.510481964515 0.000000767245 -885.510483233205 -0.000001268689 -885.510483255305 -0.000000022100 -885.510483261292 -0.000000005987 -885.510483261676 -0.000000000384 -885.510483261700 -0.000000000025 -885.510483261687 0.000000000014 -885.510483262 9 8.810639463316e+02 -5.284177572373e+03 1.907803586072e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274593. IVT= 200658 IEndB= 200658 NGot= 4160749568 MDV= 3713827916 LenX= 3713827916 LenY= 3713767939 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= 29890 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.786780 -18.767719 -18.754002 -9.960057 -9.956264 -9.937922 -9.937744 -9.910266 -9.908198 -9.906549 -9.902496 -9.902200 -9.899909 -9.896847 -9.894454 -9.893756 -9.892567 -9.891957 -9.884791 -9.870706 -0.963383 -0.939771 -0.922798 -0.784572 -0.759109 -0.728718 -0.701808 -0.679704 -0.668356 -0.644456 -0.641223 -0.612304 -0.568350 -0.563071 -0.553211 -0.534496 -0.515883 -0.504801 -0.483697 -0.467411 -0.464441 -0.438706 -0.430032 -0.417263 -0.412373 -0.401935 -0.393167 -0.387758 -0.377631 -0.372014 -0.368668 -0.365134 -0.350910 -0.348464 -0.335846 -0.331123 -0.328112 -0.318646 -0.318540 -0.315059 -0.307676 -0.298742 -0.294054 -0.285616 -0.280254 -0.279675 -0.272905 -0.265944 -0.256969 -0.245494 -0.221616 -0.212994 -0.195316 -0.185533 -0.033835 -0.017930 0.016779 0.036358 0.063591 0.076290 0.086649 0.091220 0.097133 0.099867 0.107549 0.109854 0.116564 0.122501 0.126822 0.128417 0.138405 0.141892 0.143285 0.148448 0.151529 0.152276 0.164314 0.170554 0.173349 0.182637 0.182695 0.186943 0.193904 0.194984 0.206780 0.208962 0.214183 0.221868 0.229009 0.231046 0.239250 0.241183 0.243653 0.251418 0.259215 0.271254 0.274725 0.280333 0.287325 0.288205 0.298024 0.306637 0.309065 0.315096 0.319908 0.332415 0.339747 0.344512 0.349079 0.356969 0.361163 0.365223 0.374388 0.377702 0.385243 0.388962 0.397790 0.404420 0.413804 0.416845 0.419797 0.421380 0.427355 0.436719 0.443117 0.447788 0.461457 0.466941 0.480571 0.490020 0.505560 0.509859 0.513784 0.523292 0.531506 0.539663 0.547479 0.549621 0.567126 0.589496 0.602979 0.604140 0.627186 0.636885 0.644947 0.659023 0.683748 0.688290 0.709010 0.714380 0.721803 0.755815 0.757439 0.774656 0.809118 0.814217 0.847732 0.852088 0.863958 0.869713 0.890117 0.903431 0.920169 0.942227 0.947363 0.952988 0.963667 0.974594 0.984927 0.998899 1.019566 1.021545 1.038972 1.045067 1.055337 1.065423 1.076550 1.087774 1.096721 1.110825 1.128830 1.131773 1.137736 1.161361 1.173122 1.198304 1.200925 1.236638 1.245262 1.257411 1.282558 1.300549 1.329919 1.336301 1.348730 1.363824 1.443395 1.457310 1.513550 1.607907 1.615601 1.735062 1.745335 1.870196 22.330377 22.484048 22.544408 22.571945 22.580275 22.607637 22.619097 22.633576 22.648682 22.677042 22.699368 22.710003 22.717024 22.723183 22.744412 22.760878 22.809491 41.523132 41.524724 41.609787 29.117034 29.118203 29.117329 15.956800 15.958980 15.956931 15.958060 15.957332 15.954713 15.957692 15.954044 15.954338 15.954311 15.956254 15.957238 15.957344 15.956607 15.953063 15.956907 15.955621 2.582331 2.414166 2.484863 1.428882 1.494130 1.480756 1.504377 1.609521 1.613071 1.627813 1.567782 1.383913 1.473477 1.547709 1.438017 1.652866 1.503516 1.497615 1.248864 1.421897 1.337137 1.306711 1.198825 1.316186 1.333270 1.170934 1.228999 1.251004 1.329044 1.213657 1.218874 1.268919 1.222234 1.355184 1.245046 1.404918 1.554682 1.384896 1.624540 1.306449 1.405136 1.366243 1.898961 1.365785 1.711764 1.527356 1.510177 1.399254 1.584433 1.682511 2.229557 1.180514 2.161985 1.652420 1.357729 1.632956 1.657059 1.468099 1.515929 1.451933 1.345738 1.384341 1.200751 1.480254 1.386471 1.411513 1.262896 1.440028 1.305520 1.250678 1.295232 1.556671 1.417954 1.387833 1.352598 1.324191 1.294865 1.785942 1.196007 1.355204 1.436943 1.289422 1.338715 1.560865 1.322731 1.509422 1.356918 1.470449 1.419895 1.532227 1.472311 1.466559 1.746242 1.380932 1.514875 1.592995 1.492537 1.765735 1.625189 1.570499 1.312545 1.593961 1.730823 1.427487 1.675240 2.051438 1.621578 1.650521 1.671122 1.931606 1.831570 1.673821 1.961214 1.652994 2.162546 2.031655 2.270210 1.974501 2.029188 1.856408 2.128630 1.999230 2.151113 2.426162 2.095299 2.018421 1.943956 1.723083 2.201807 2.024305 1.971482 1.984335 1.914046 2.026192 1.984120 1.892946 2.141441 2.260724 1.948911 1.989231 1.952211 2.301427 2.807245 2.888017 2.374007 2.251160 2.254758 2.338238 2.393703 2.499862 2.323228 2.423324 2.140577 2.201281 2.538844 2.159560 2.691322 2.911814 2.412829 2.664768 2.989393 3.013487 2.985717 2.909249 2.838993 2.774961 2.901116 3.031414 2.870656 2.921692 3.012243 2.713283 2.967238 2.960789 2.834882 2.888260 2.870235 2.856224 2.885687 2.941113 2.697408 2.688987 2.726057 2.716267 2.828035 2.734996 2.707120 3.007486 2.797149 2.707044 2.909571 2.866060 3.002049 2.955796 2.797579 2.882860 3.027082 2.936652 2.986455 3.348395 3.231092 4.963440 4.932099 5.305033 57.409598 57.415700 57.414293 57.408095 57.406332 57.411397 57.402212 57.403977 57.405406 57.398963 57.383747 57.400048 57.382596 57.395894 57.389170 57.395115 57.384709 105.847151 105.845598 105.839347 8.810639463316D+02 PT3229.300S 2017-05-30T22:54:51.000+02:00 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 O O O 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 -0.239918 -0.419653 -0.415702 0.422499 -0.213548 -0.084397 -0.199246 -0.538563 -0.503247 -0.279278 -0.528531 -0.375895 -0.817429 0.259964 -0.576119 0.308386 -0.368988 -0.547523 -0.492405 0.328327 0.210957 0.267409 0.221295 0.200249 0.232228 0.233611 0.197029 0.236565 0.251822 0.214327 0.203555 0.223942 0.247908 0.245420 0.225593 0.232323 0.231748 0.345686 0.230084 0.258724 0.217633 0.353156 0.00000 -9.93792 -9.93774 -9.91027 -9.90820 -9.90655 -9.90250 -9.90220 -9.89991 -9.89685 -9.89445 -9.89376 -9.89257 -9.89196 -9.88479 -9.87071 -0.96338 -0.93977 -0.92280 -0.78457 -0.75911 -0.72872 -0.70181 -0.67970 -0.66836 -0.64446 -0.64122 -0.61230 -0.56835 -0.56307 -0.55321 -0.53450 -0.51588 -0.50480 -0.48370 -0.46741 -0.46444 -0.43871 -0.43003 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0.64495 0.65902 0.68375 0.68829 0.70901 0.71438 0.72180 0.75582 0.75744 0.77466 0.80912 0.81422 0.84773 0.85209 0.86396 0.86971 0.89012 0.90343 0.92017 0.94223 0.94736 0.95299 0.96367 0.97459 0.98493 0.99890 1.01957 1.02154 1.03897 1.04507 1.05534 1.06542 1.07655 1.08777 1.09672 1.11083 1.12883 1.13177 1.13774 1.16136 1.17312 1.19830 1.20092 1.23664 1.24526 1.25741 1.28256 1.30055 1.32992 1.33630 1.34873 1.36382 1.44339 1.45731 1.51355 1.60791 1.61560 1.73506 1.74533 1.87020 22.33038 22.48405 22.54441 22.57194 22.58028 22.60764 22.61910 22.63358 22.64868 22.67704 22.69937 22.71000 22.71702 22.72318 22.74441 22.76088 22.80949 41.52313 41.52472 41.60979 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 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 1.13243 0.85926 0.94751 0.92951 0.93410 1.12900 1.32918 0.18631 0.37386 0.44284 1.13235 0.85945 0.94524 0.91529 0.98176 1.24217 1.21406 0.21944 0.48581 0.45215 1.13231 0.85944 0.94848 0.89902 1.00900 1.13299 1.31112 0.27034 0.34577 0.52982 1.17435 0.81391 0.72414 0.50304 0.84861 0.87015 0.86660 -0.07509 -0.04293 -0.08475 1.17445 0.81382 0.73293 0.63664 0.86227 0.77180 0.91011 0.04668 0.06313 0.18364 1.17428 0.81398 0.72049 0.57767 0.86013 0.86684 0.90845 0.00086 0.01913 0.13247 1.17432 0.81396 0.71852 0.60358 0.85864 0.86209 0.89775 0.04218 0.08459 0.13186 1.17429 0.81413 0.71962 0.66897 0.86008 0.89495 0.90275 0.11242 0.17524 0.19928 1.17429 0.81415 0.71987 0.64859 0.86006 0.87829 0.91669 0.10438 0.14612 0.22656 1.17447 0.81394 0.73692 0.60753 0.81886 0.82966 0.88691 0.08269 0.08753 0.19729 1.17426 0.81418 0.71862 0.66665 0.87140 0.89380 0.90339 0.09504 0.16955 0.19677 1.17444 0.81408 0.74247 0.63198 0.74906 0.86426 0.96190 0.09388 0.11077 0.20350 1.17420 0.81425 0.71960 0.72963 0.93336 0.93590 0.85245 0.24057 0.26990 0.14432 1.17435 0.81379 0.74548 0.47522 0.89330 0.90644 0.79163 -0.05502 -0.17454 0.17340 1.17425 0.81415 0.72103 0.66522 0.88225 0.88170 0.91473 0.14388 0.16618 0.21001 1.17441 0.81382 0.75262 0.43874 0.91343 0.89996 0.76133 -0.14737 -0.10693 0.19166 1.17436 0.81400 0.74977 0.55548 0.91383 0.93484 0.77110 0.01284 0.16248 0.25688 1.17429 0.81401 0.74351 0.57545 0.92013 0.91837 0.80640 0.12047 0.20584 0.25825 1.17431 0.81411 0.74048 0.55295 0.91977 0.90184 0.81806 0.14900 0.09667 0.28022 1.17446 0.81399 0.77427 0.32454 0.75627 0.96205 0.80971 -0.01168 -0.07861 0.18708 0.51617 0.29235 0.51606 0.22316 0.51216 0.27966 0.51352 0.29228 0.51312 0.25920 0.51381 0.26130 0.51702 0.28822 0.51784 0.26134 0.51253 0.24068 0.51384 0.27942 0.51616 0.28344 0.51252 0.26516 0.51041 0.24468 0.50755 0.23538 0.51418 0.26766 0.51114 0.26211 0.51347 0.25822 0.48927 0.16522 0.51880 0.25945 0.51240 0.23175 0.51393 0.26856 0.48579 0.16223 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 O O O 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 -0.264007 -0.447713 -0.438287 0.401989 -0.195475 -0.074299 -0.187485 -0.521727 -0.488987 -0.235796 -0.503657 -0.346333 -0.814174 0.255946 -0.573389 0.308329 -0.345579 -0.536716 -0.447411 0.287907 0.191484 0.260782 0.208185 0.194200 0.227675 0.224895 0.194760 0.220820 0.246793 0.206736 0.200405 0.222318 0.244912 0.257068 0.218163 0.226752 0.228310 0.345508 0.221747 0.255857 0.217511 0.351981 0.00000 5.80139837e-01 8.35715828e-01 -7.57741540e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4746 2.1242 -1.9260 3.2243 -104.9075 -118.4936 -120.9192 -9.6678 -6.9930 -1.9329 9.8659 -3.7201 -6.1458 -9.6678 -6.9930 -1.9329 65.0376 7.8837 -3.7432 -54.2573 63.1231 -44.0118 6.2501 -4.1151 -2.0789 -5.9670 -5979.3837 -1372.0624 -406.6926 -533.5535 -179.9415 0.5664 -4.6878 -22.3024 3.7760 -1360.4028 -1320.4691 -299.7587 -20.6272 -11.0090 -1.1803 0 -885.5104833 5.153E-9 4.206E-5 7.3350832,-2.765824,-4.5692592,-7.1877357,-5.1991519,-1.4371003 C01 [X(C17H22O3)] 0.5801398 0.8357158 -0.7577415 @ 0.000060847 0.000068381 0.000069926 -0.000024445 -0.000000250 0.000025954 -0.000113500 -0.000091632 0.000043155 0.000017233 0.000018619 0.000121885 -0.000072274 -0.000039908 -0.000021680 0.000022677 -0.000083305 0.000031133 -0.000000121 0.000031397 -0.000019486 -0.000000526 0.000027972 -0.000042310 -0.000047406 0.000043242 0.000005011 0.000026999 0.000099192 -0.000070797 -0.000048656 -0.000026572 0.000009775 -0.000068439 -0.000200039 0.000018230 -0.000031113 0.000053188 -0.000047316 0.000025739 0.000022692 -0.000024452 0.000076879 -0.000001540 0.000001819 0.000003112 0.000037327 0.000008277 -0.000075743 -0.000049722 0.000035468 0.000008055 -0.000032098 0.000029659 0.000019649 0.000046177 -0.000004919 0.000166210 0.000049632 -0.000032284 0.000027407 0.000034759 -0.000030030 0.000026436 0.000019688 0.000008797 0.000025735 -0.000015553 -0.000005396 -0.000013796 -0.000015450 -0.000005460 -0.000002944 0.000001842 -0.000009024 0.000022360 -0.000001962 -0.000018906 -0.000028465 -0.000020413 -0.000023611 0.000018384 -0.000011081 -0.000007653 0.000014354 0.000016328 0.000016660 0.000002337 0.000008223 0.000006496 -0.000010941 0.000049136 -0.000036182 -0.000009374 0.000010960 -0.000002424 0.000008443 -0.000008388 0.000002475 0.000014002 -0.000019066 -0.000015624 -0.000001952 -0.000020832 -0.000006283 -0.000026779 -0.000021852 0.000005503 -0.000011961 -0.000006856 -0.000001895 0.000020694 0.000017030 -0.000043888 0.000013336 -0.000005450 0.000002181 -0.000009984 0.000005360 0.000015770 -0.000011518 -0.000024334 0.000007403 -0.000010949 0.000035158 0.000004045 252.18009999999987 AuxInfo=1/0/N:13,15,19,11,17,9,8,18,12,16,20,14,7,6,10,5,4,3,2,1/CRV:3.3,5.3,8.3,10.3,11.3,12.3/rA:42OOOCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s6;s4;s7s8;s2s4;s6;s1s10;s4;s7;s11;s14s15;s14;s16;s17;s3s18s19;s5;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s2;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000066394 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 252.18009999999987 0 1 AuxInfo=1/0/N:13,15,19,11,17,9,8,18,12,16,20,14,7,6,10,5,4,3,2,1/CRV:3.3,5.3,8.3,10.3,11.3,12.3/rA:42OOOCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s6;s4;s7s8;s2s4;s6;s1s10;s4;s7;s11;s14s15;s14;s16;s17;s3s18s19;s5;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s2;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6462.inp" -scrdir="/scratch/" chk=000066394-Freq.chk nprocshared=8 mem=31GB #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 000066394 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 16 16 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000194 0.000043 0.018729 0.005349 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.512464e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1609.7995332819 244 568 244 74 74 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 42 42 42 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 0 252.18009999999987 AuxInfo=1/0/N:13,15,19,11,17,9,8,18,12,16,20,14,7,6,10,5,4,3,2,1/CRV:3.3,5.3,8.3,10.3,11.3,12.3/rA:42OOOCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s6;s4;s7s8;s2s4;s6;s1s10;s4;s7;s11;s14s15;s14;s16;s17;s3s18s19;s5;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s2;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.676681 0.000000 8.994209 11.091729 0.000000 2.402058 2.494556 8.628163 0.000000 1.484946 3.674868 7.987014 1.550142 0.000000 2.535068 4.973243 6.526702 2.569060 1.522681 0.000000 3.849340 5.464465 5.796427 3.000343 2.473680 1.564378 0.000000 3.755146 3.335895 8.136417 1.544908 2.494374 3.034235 2.603223 0.000000 4.322933 4.758811 6.619354 2.555634 2.906924 2.593361 1.559582 1.557405 0.000000 2.459153 1.465506 10.075740 1.552636 2.340680 3.769344 4.350971 2.640601 3.972118 0.000000 3.058380 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2.525095 1.413691 2.798990 0.000000 7.542372 9.077942 2.480841 6.682620 6.302478 5.012121 3.882431 5.931815 4.392729 8.145732 5.216380 8.625948 6.915469 2.476963 4.370692 2.842917 1.410484 2.443287 0.000000 7.677004 9.702782 1.409264 7.235346 6.614024 5.177641 4.388895 6.740292 5.236516 8.678340 5.012053 8.918813 7.398874 2.851873 3.836188 2.457024 2.432569 1.408776 1.413549 0.000000 2.112859 4.019410 8.192301 2.176235 1.119173 2.147919 2.640393 2.660718 3.165668 2.580600 2.827567 2.731739 3.529876 4.058574 4.246501 4.641713 5.163386 6.036068 6.453378 6.817925 0.000000 2.833879 5.058578 6.496665 2.773093 2.158057 1.108688 2.198094 3.389469 2.863916 4.073513 2.161514 4.000189 2.684218 2.840809 2.677517 3.043456 4.056268 4.325122 5.099164 5.202230 3.069937 0.000000 4.032061 5.666386 6.182040 3.351857 2.654129 2.151812 1.115925 2.833656 2.158017 4.435614 2.736221 4.904782 4.399246 2.147457 3.447396 3.082383 3.017598 4.317223 4.283601 4.805872 2.329851 3.079460 0.000000 4.017719 3.628295 8.482428 2.182011 2.760776 3.468953 2.916973 1.110690 2.189200 2.789047 4.682624 4.014241 3.513328 4.335778 5.730204 5.493335 4.850291 6.759286 6.254599 7.087196 2.452700 4.094470 2.700977 0.000000 4.579470 3.219226 8.765308 2.193566 3.474053 4.026130 3.549180 1.106355 2.194529 3.022429 5.504640 4.417139 2.767653 4.787343 6.352688 6.005329 5.111711 7.194840 6.473502 7.400928 3.700757 4.194264 3.847396 1.781291 0.000000 4.678080 4.981559 6.480340 2.898330 3.427016 2.928855 2.188538 2.202076 1.107113 4.405252 4.316754 5.239656 2.891020 2.812635 4.613263 3.977145 3.088034 5.000356 4.337457 5.154424 3.962102 2.765237 3.076633 3.103373 2.486812 0.000000 5.323180 5.481419 6.519624 3.493482 3.865564 3.541809 2.196211 2.169212 1.106239 4.770272 4.724665 5.800174 4.141119 2.864684 5.123315 4.279318 2.775085 5.243594 4.120226 5.188489 3.898096 3.891683 2.462972 2.446127 2.528082 1.770555 0.000000 3.017987 2.118400 10.276538 2.183914 2.692381 4.139750 4.483405 2.745589 4.142181 1.112447 5.143134 2.212366 3.479889 6.020759 6.538144 6.841731 6.883994 8.235717 8.275505 8.870676 2.442966 4.682453 4.296478 2.434762 3.179946 4.801807 4.754933 0.000000 2.683150 6.203285 7.096619 4.218187 2.777082 2.182141 3.500442 5.042158 4.758516 4.909315 1.104711 4.164494 4.636393 3.985691 2.186696 3.506381 5.402847 4.693350 6.248276 5.944034 3.140821 2.552792 3.699115 5.285875 6.058326 5.068846 5.640197 5.254744 0.000000 3.447936 6.489562 6.437834 4.300793 2.851776 2.175296 2.720115 4.618417 4.175663 5.078851 1.109466 4.753652 5.146594 3.172684 2.188551 2.943897 4.483864 4.156528 5.369754 5.227327 2.657403 3.078557 2.450673 4.576088 5.715244 4.786917 4.792227 5.091349 1.782746 0.000000 2.126991 3.155791 10.942625 3.341488 3.047188 4.458773 5.477519 4.586001 5.657891 2.241053 4.956491 1.107472 4.138703 6.877326 6.443898 7.252910 8.048251 8.651758 9.333090 9.594761 3.064255 4.873180 5.382250 4.517859 5.191605 6.159003 6.511737 2.417543 4.549131 5.023381 0.000000 2.115976 2.598583 10.809443 2.998922 3.151835 4.364585 5.519456 4.495162 5.491587 2.207979 5.126607 1.105756 3.067750 6.832898 6.414780 7.194639 7.975320 8.558201 9.228524 9.481594 3.738757 4.353697 5.781803 4.846765 4.908422 5.668331 6.478404 3.070641 4.682639 5.558215 1.810028 0.000000 2.577636 3.151364 9.034636 2.202857 2.729200 3.227477 4.227470 3.509524 4.001192 2.821929 4.386938 2.747610 1.103869 5.287860 5.253356 5.720535 6.284657 6.974152 7.449544 7.746697 3.781130 2.687038 4.925640 4.356209 3.834454 3.755274 5.067551 3.874803 4.273267 5.148500 3.845253 2.490716 0.000000 3.809646 2.388477 9.598991 2.179612 3.506054 4.155779 4.601178 2.937593 3.751556 2.712128 5.581649 3.482457 1.102713 5.754575 6.432892 6.545949 6.442887 7.771620 7.689725 8.280912 4.327995 3.769342 5.249311 3.858970 2.727232 3.447151 4.613708 3.661893 5.709453 6.186870 4.524436 3.327552 1.787727 0.000000 3.646870 3.833823 7.867372 2.211825 3.003086 2.963039 3.341088 2.721500 2.732088 3.506405 4.391355 4.024752 1.102554 4.215892 4.942885 4.923156 4.930433 6.071717 6.084680 6.579210 3.964358 2.327175 4.242343 3.792196 2.906702 2.151225 3.714630 4.342567 4.696625 5.135377 5.103048 4.082496 1.782848 1.788397 0.000000 4.560720 7.542406 5.181302 5.275583 4.227999 2.869751 3.629160 5.755287 4.864189 6.434778 2.169890 6.004519 5.220181 3.194279 1.110205 2.154736 4.396384 2.901023 4.819414 4.201485 4.807659 2.590164 4.260865 6.266590 6.634876 4.776782 5.627563 6.920185 2.429200 3.084331 6.651310 6.341934 4.981462 6.294095 4.753382 0.000000 5.152009 8.359915 4.950527 6.038567 4.738919 3.481898 3.949354 6.348428 5.449977 7.071086 2.189629 6.623647 6.383227 3.397310 1.106726 2.165529 4.549455 2.696122 4.838577 4.070450 4.931420 3.741032 4.146745 6.577735 7.351300 5.670067 6.024463 7.308898 2.595518 2.469123 7.043847 7.174304 6.234086 7.480553 6.033931 1.770615 0.000000 4.181739 0.989612 11.972683 3.348946 4.353112 5.752248 6.272115 4.141533 5.622642 2.023566 6.883274 2.827620 3.771829 7.760271 8.203834 8.568036 8.571441 9.949120 9.955102 10.576229 4.541385 5.915601 6.358077 4.238672 4.023755 5.923632 6.290906 2.337057 6.803726 7.077335 3.123243 2.857033 3.992561 3.339096 4.813540 8.331989 9.061739 0.000000 6.570344 7.404353 4.628495 5.183714 5.156278 4.243405 2.774706 4.119866 2.658744 6.590946 4.981319 7.373899 5.595534 2.178529 4.760412 3.438664 1.094645 3.893463 2.153892 3.414884 5.227107 4.473226 3.123408 4.393378 4.533138 2.804039 2.074557 6.629508 6.038512 5.062785 8.090550 8.028933 6.360712 6.216916 4.884699 5.290027 5.505731 8.253455 0.000000 7.126738 9.831326 2.589763 7.372296 6.412719 4.922800 4.765183 7.308304 5.996847 8.686934 4.209195 8.540639 7.486485 3.458249 2.720367 2.183601 3.894452 1.095617 3.426468 2.158518 6.688780 4.901008 5.171896 7.668220 8.138574 5.952108 6.291672 8.964957 4.867462 4.537835 9.132898 9.034685 7.532537 8.502954 6.799282 2.920929 2.525994 10.657525 4.988797 0.000000 8.500347 9.759495 2.753769 7.445900 7.205801 5.989001 4.752063 6.541689 5.017334 8.908773 6.282828 9.509623 7.661538 3.466002 5.468620 3.940827 2.180769 3.443479 1.097953 2.189254 7.324030 6.061950 5.101496 6.839234 6.954042 4.921599 4.549482 9.001949 7.325882 6.396317 10.228926 10.113088 8.278190 8.344379 6.797560 5.894171 5.914988 10.638518 2.478383 4.336989 0.000000 9.651429 11.505372 0.989170 9.076321 8.556724 7.139943 6.248866 8.441105 6.897412 10.546923 6.988334 10.867864 9.177395 4.731822 5.758522 4.438152 3.937657 3.241374 2.540779 1.986405 8.735123 7.115723 6.615671 8.773665 8.983150 6.736758 6.655856 10.716250 7.902473 7.156081 11.557983 11.417173 9.576274 9.984410 8.281739 6.037326 5.853842 12.395782 4.645090 3.560715 2.392158 0.000000 C17H22O3 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 0 252.18009999999987 AuxInfo=1/0/N:13,15,19,11,17,9,8,18,12,16,20,14,7,6,10,5,4,3,2,1/CRV:3.3,5.3,8.3,10.3,11.3,12.3/rA:42OOOCCCCCCCCCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s6;s4;s7s8;s2s4;s6;s1s10;s4;s7;s11;s14s15;s14;s16;s17;s3s18s19;s5;s6;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s15;s15;s2;s17;s18;s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9271781 0.1722205 0.1530030 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= 13530 NPrTT= 68382 LenC2= 12082 LenP2D= 39225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.39D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 234 234 235 236 236 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -885.152230677419 -885.246806247138 -0.094575569719 -885.489978533464 -0.243172286326 -885.501350855468 -0.011372322004 -885.509209283927 -0.007858428459 -885.510254570256 -0.001045286329 -885.510305872728 -0.000051302472 -885.510311646940 -0.000005774212 -885.510480437114 -0.000168790174 -885.510480707999 -0.000000270885 -885.510480875999 -0.000000168000 -885.510481056597 -0.000000180598 -885.510481068326 -0.000000011729 -885.510481068928 -0.000000000603 -885.510481069032 -0.000000000103 -885.510481069029 0.000000000002 -885.510481069 16 8.810639629483e+02 -5.284177563257e+03 1.907803585958e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454275001. IVT= 201066 IEndB= 201066 NGot= 4160749568 MDV= 3713827508 LenX= 3713827508 LenY= 3713767531 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= 29890 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 4160748900 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454086227. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 3.21D+02 1.03D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 9.09D+01 2.73D+00. 126 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 3.02D-01 4.76D-02. 126 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 1.21D-04 8.03D-04. 72 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 1.31D-08 9.72D-06. 5 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 1.83D-12 1.46D-07. 2 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 1.31D-15 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 583 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.341 -6.932 179.308 7.623 4.892 123.841 384.834 -7.459 337.199 20.380 17.560 224.390 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2980.300S 2017-05-30T23:01:17.000+02:00 -18.78678 -18.76772 -18.75400 -9.96006 -9.95626 -9.93792 -9.93774 -9.91027 -9.90820 -9.90655 -9.90250 -9.90220 -9.89991 -9.89685 -9.89445 -9.89376 -9.89257 -9.89196 -9.88479 -9.87071 -0.96338 -0.93977 -0.92280 -0.78457 -0.75911 -0.72872 -0.70181 -0.67970 -0.66836 -0.64446 -0.64122 -0.61230 -0.56835 -0.56307 -0.55321 -0.53450 -0.51588 -0.50480 -0.48370 -0.46741 -0.46444 -0.43871 -0.43003 -0.41726 -0.41237 -0.40194 -0.39317 -0.38776 -0.37763 -0.37201 -0.36867 -0.36513 -0.35091 -0.34846 -0.33585 -0.33112 -0.32811 -0.31865 -0.31854 -0.31506 -0.30768 -0.29874 -0.29405 -0.28562 -0.28025 -0.27967 -0.27290 -0.26594 -0.25697 -0.24549 -0.22162 -0.21299 -0.19532 -0.18553 -0.03384 -0.01793 0.01678 0.03636 0.06359 0.07629 0.08665 0.09122 0.09713 0.09987 0.10755 0.10985 0.11657 0.12250 0.12682 0.12842 0.13841 0.14189 0.14328 0.14845 0.15153 0.15228 0.16431 0.17055 0.17335 0.18264 0.18269 0.18694 0.19390 0.19498 0.20678 0.20896 0.21418 0.22187 0.22901 0.23105 0.23925 0.24118 0.24365 0.25142 0.25922 0.27125 0.27473 0.28033 0.28733 0.28821 0.29803 0.30664 0.30907 0.31510 0.31991 0.33241 0.33975 0.34451 0.34908 0.35697 0.36116 0.36522 0.37439 0.37770 0.38524 0.38896 0.39779 0.40442 0.41381 0.41685 0.41980 0.42138 0.42736 0.43672 0.44312 0.44779 0.46146 0.46694 0.48057 0.49002 0.50556 0.50986 0.51378 0.52329 0.53151 0.53966 0.54748 0.54962 0.56713 0.58949 0.60298 0.60414 0.62719 0.63689 0.64495 0.65902 0.68375 0.68829 0.70901 0.71438 0.72181 0.75582 0.75744 0.77466 0.80912 0.81422 0.84773 0.85209 0.86396 0.86971 0.89012 0.90343 0.92017 0.94223 0.94736 0.95299 0.96367 0.97459 0.98493 0.99890 1.01957 1.02155 1.03897 1.04507 1.05534 1.06542 1.07655 1.08778 1.09672 1.11083 1.12883 1.13177 1.13774 1.16136 1.17312 1.19830 1.20093 1.23664 1.24526 1.25741 1.28256 1.30055 1.32992 1.33630 1.34873 1.36382 1.44339 1.45731 1.51355 1.60791 1.61560 1.73506 1.74533 1.87020 22.33038 22.48405 22.54441 22.57195 22.58028 22.60764 22.61910 22.63358 22.64868 22.67704 22.69937 22.71000 22.71702 22.72318 22.74441 22.76088 22.80949 41.52313 41.52472 41.60979 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 O O O 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 -0.264012 -0.447716 -0.438286 0.402012 -0.195488 -0.074249 -0.187510 -0.521737 -0.488975 -0.235796 -0.503675 -0.346320 -0.814186 0.255986 -0.573381 0.308308 -0.345599 -0.536711 -0.447414 0.287901 0.191481 0.260771 0.208186 0.194203 0.227675 0.224892 0.194759 0.220817 0.246793 0.206739 0.200404 0.222315 0.244912 0.257069 0.218163 0.226753 0.228311 0.345507 0.221751 0.255854 0.217512 0.351981 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O C C C C C C C C C C C C C C C C C -0.264012 -0.102209 -0.086304 0.402012 -0.004007 0.186522 0.020676 -0.099858 -0.069325 -0.014979 -0.050143 0.076399 -0.094042 0.255986 -0.118318 0.308308 -0.123848 -0.280857 -0.229903 0.287901 0.00000 -5.79416031e-01 -8.40449971e-01 -7.53058910e-01 2.54340969e+02 -6.93215290e+00 1.79307573e+02 7.62340744e+00 4.89248686e+00 1.23841322e+02 -13.5319 -2.1853 -0.0005 0.0003 0.0005 8.5540 34.7193 57.8012 97.5603 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.6065 57.7818 97.5123 115.0685 121.1417 166.8372 185.0535 206.1041 214.8561 229.8160 234.3090 239.3288 267.5328 282.4730 302.3109 339.3472 340.4117 351.2011 371.9720 397.8913 433.2633 440.7451 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