Gaussian 09 GINC-KIMIK2019 CBGUSER 000208901 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 384.27479999999974 0 1 AuxInfo=1/0/N:27,28,23,21,22,14,15,18,19,25,26,12,13,9,16,11,17,24,10,20,5,6,7,8,2,3,4,1/E:(4,5)(6,7)(8,9)(10,11)(23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,20.3,22.1,23.1,24.1/rA:52SOOOOO1O1O1CCC3CCC3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;;s1;s1;;s2s9;s9;;s3s12;s11;s11;s12;s3;s14s17;s15s17;s5s6s10;s16;s16;s2;s4;s21s24;s22s24;s23;s1;s9;s9;s10;s12;s12;s13;s13;s14;s15;s18;s19;s21;s22;s23;s23;s25;s26;s27;s27;s27;s5;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18749.inp" -scrdir="/scratch/" chk=000208901.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 000208901 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 32 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 2 2 3 3 4 5 5 6 9 9 9 9 10 10 11 11 12 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 21 21 22 22 23 23 23 24 24 25 26 27 27 27 28 28 28 4 7 8 28 10 23 13 17 24 20 49 20 10 11 29 30 20 31 14 15 13 16 32 33 34 35 18 36 19 37 21 22 18 19 38 39 25 40 26 41 27 42 43 25 26 44 45 46 47 48 50 51 52 1.7144 1.4316 1.4356 1.7322 1.43 1.4623 1.4636 1.376 1.3803 1.3746 0.9955 1.2079 1.5345 1.5019 1.1151 1.112 1.537 1.1172 1.4107 1.3976 1.5286 1.5032 1.1174 1.1082 1.1033 1.1026 1.3868 1.0947 1.4008 1.09 1.4028 1.406 1.4127 1.3984 1.0871 1.0838 1.3958 1.0892 1.3936 1.0945 1.5162 1.1073 1.1025 1.402 1.4015 1.087 1.0941 1.0996 1.0976 1.0958 1.1024 1.1023 1.1062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 7 7 8 10 13 1 20 10 10 10 11 11 29 2 2 2 9 9 20 9 9 14 13 13 13 16 16 32 3 3 3 12 12 34 11 11 18 11 11 19 12 12 21 3 3 18 14 14 17 15 15 17 5 5 6 16 16 25 16 16 26 2 2 2 27 27 42 4 4 25 21 21 24 22 22 24 23 23 23 46 46 47 1 1 1 50 50 51 1 1 1 1 1 1 2 3 4 5 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 7 8 28 8 28 28 23 17 24 49 11 29 30 29 30 30 9 20 31 20 31 31 14 15 15 16 32 33 32 33 33 12 34 35 34 35 35 18 36 36 19 37 37 21 22 22 18 19 19 17 38 38 17 39 39 6 10 10 25 40 40 26 41 41 27 42 43 42 43 43 25 26 26 24 44 44 24 45 45 46 47 48 47 48 48 50 51 52 51 52 52 106.7739 107.0686 95.8627 120.5883 111.7163 111.6209 115.3917 118.2994 121.0487 112.6593 111.3328 108.7509 110.0813 109.7354 111.455 105.2782 104.2284 107.9516 111.0546 113.7002 112.184 107.6585 119.4706 120.8552 119.6722 112.6334 108.6187 109.5421 109.0454 111.3701 105.3355 102.9907 108.838 108.1221 113.1352 112.4957 110.8045 120.6576 118.8726 120.4677 120.8078 120.2113 118.9809 120.5853 119.5884 119.8231 112.7012 125.5446 121.7542 118.6381 121.896 119.4658 118.4698 119.6628 121.8672 119.4734 111.8861 128.6016 120.4457 120.2612 119.2929 120.7611 119.2338 120.0049 103.257 108.1829 108.8501 112.8191 112.9172 110.413 115.4392 122.1866 122.2852 118.4788 121.5787 119.9423 118.2051 120.5552 121.2375 110.9079 111.5573 111.2699 106.7065 107.9655 108.2426 113.4097 113.4654 112.8163 106.1701 105.0788 105.1328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 28 4 4 4 7 7 7 8 8 8 23 23 23 10 10 10 17 17 17 13 13 1 1 49 49 11 11 11 29 29 29 30 30 30 10 10 29 29 30 30 2 2 9 9 31 31 9 9 15 15 9 9 14 14 16 16 16 32 32 32 33 33 33 13 13 32 32 33 33 11 11 36 36 11 11 37 37 12 12 22 22 12 12 21 21 3 3 19 19 3 3 18 18 16 16 40 40 16 16 41 41 2 2 2 42 42 42 43 43 43 4 4 26 26 4 4 25 25 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 4 4 4 28 28 28 28 28 28 28 28 28 10 10 10 23 23 23 13 13 13 17 17 24 24 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 20 20 20 20 20 20 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 18 18 18 18 19 19 19 19 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 27 25 25 25 25 26 26 26 26 24 24 24 50 51 52 50 51 52 50 51 52 9 20 31 27 42 43 12 34 35 18 19 25 26 6 10 2 20 31 2 20 31 2 20 31 14 15 14 15 14 15 5 6 5 6 5 6 18 36 18 36 19 37 19 37 3 34 35 3 34 35 3 34 35 21 22 21 22 21 22 17 38 17 38 17 39 17 39 25 40 25 40 26 41 26 41 14 38 14 38 15 39 15 39 24 44 24 44 24 45 24 45 46 47 48 46 47 48 46 47 48 21 44 21 44 22 45 22 45 -70.159 60.2708 175.0419 -119.3853 119.3652 -0.0656 129.9333 8.6838 -110.747 -8.4024 -129.6519 110.9173 163.6378 -75.161 42.6397 -175.6182 64.5955 -55.4083 177.981 57.6663 -62.7665 -179.6794 0.3337 139.4621 -43.8968 -1.6376 -179.5609 -86.5172 156.1883 33.7246 34.5078 -82.7866 154.7497 149.3671 32.0726 -90.3911 62.0279 -118.4855 -58.4191 121.0675 -174.6367 4.8499 -133.7457 48.5678 -18.634 163.6795 106.2904 -71.3961 179.482 -1.0466 -0.0107 179.4607 -179.3604 0.6149 0.1252 -179.8995 -91.1692 26.1484 152.6606 29.7307 147.0483 -86.4396 144.2951 -98.3873 28.1248 -123.4212 57.226 115.9233 -63.4295 0.1048 -179.248 -0.0906 -179.9962 -179.5536 0.5408 -0.1325 -179.9779 179.8919 0.0465 -179.6543 0.5328 -0.303 179.884 179.4396 -0.7161 0.0818 179.9261 -179.9051 0.0029 0.0824 179.9904 -179.9859 -0.1441 0.0282 179.8701 0.2358 -179.9002 -179.9495 -0.0855 0.1956 -179.2753 -179.6474 0.8816 -55.4495 63.3535 -175.6504 61.0984 179.9014 -59.1025 -172.836 -54.0329 66.9631 176.6885 -3.1778 0.0511 -179.8152 -176.6771 2.79 -0.2653 179.2018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 274 312 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 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 122924 LenC2= 17295 LenP2D= 51418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 5.94D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 46 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00088 0.00112 0.00154 0.00351 0.00413 0.00541 0.00604 0.00862 0.00913 0.00977 0.01365 0.01538 0.01549 0.01962 0.01993 0.02026 0.02046 0.02062 0.02076 0.02085 0.02092 0.02094 0.02099 0.02110 0.02117 0.02126 0.02133 0.02158 0.02195 0.02243 0.02418 0.03879 0.04039 0.04317 0.04500 0.04822 0.05443 0.05458 0.05601 0.05654 0.05710 0.05717 0.05762 0.05784 0.05902 0.06031 0.06602 0.06910 0.07874 0.08642 0.09330 0.09588 0.11083 0.11304 0.12533 0.12923 0.13092 0.13481 0.13640 0.13954 0.14433 0.15591 0.15842 0.15936 0.15943 0.15992 0.16001 0.16004 0.16012 0.16020 0.16033 0.16057 0.16133 0.16361 0.16698 0.18861 0.19268 0.20374 0.20913 0.21780 0.21965 0.22023 0.22147 0.22342 0.22699 0.22982 0.23040 0.23429 0.24001 0.24143 0.24497 0.25035 0.25198 0.25766 0.25973 0.27218 0.27475 0.29108 0.29781 0.30557 0.30803 0.31815 0.31921 0.32011 0.32197 0.32430 0.32618 0.32821 0.33021 0.33117 0.33298 0.33375 0.33400 0.33418 0.33529 0.33614 0.33747 0.34016 0.34201 0.34341 0.34395 0.34562 0.34806 0.34915 0.35102 0.35162 0.35666 0.36806 0.38028 0.40417 0.41161 0.41495 0.41712 0.43042 0.43124 0.44436 0.45066 0.45358 0.45695 0.45732 0.46310 0.46956 0.48383 0.48747 0.49215 0.51037 0.61529 0.96121 1.00904 RFO step: Lambda=-6.17308251D-09. 1 2 0.00066546 0.00000018 0.00000011 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 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 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 3.83633 3.07338 3.07244 3.59072 2.73944 2.79709 2.78331 2.66133 2.61524 2.65838 1.88158 2.35589 2.94251 2.87228 2.09042 2.08608 2.90869 2.10360 2.68724 2.67364 2.90963 2.87548 2.09251 2.09044 2.09527 2.09700 2.65735 2.06811 2.67339 2.07335 2.68784 2.69179 2.67760 2.67470 2.06855 2.06712 2.65991 2.07234 2.65615 2.06712 2.88587 2.09406 2.10173 2.68920 2.69179 2.06852 2.06878 2.08527 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0.00002 -0.00003 0.00002 -0.00004 0.00001 -0.00010 -0.00010 0.00002 0.00003 0.00010 0.00008 -0.00004 -0.00006 0.00001 0.00002 0.00000 0.00000 0.00006 0.00001 0.00001 -0.00004 0.00014 0.00014 0.00015 0.00014 0.00014 0.00015 0.00010 0.00010 0.00011 0.00001 0.00001 0.00000 0.00000 -0.00004 0.00001 -0.00004 0.00001 0.00020 0.00001 -0.00004 0.00010 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00001 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00003 0.00017 -0.00001 0.00003 -0.00016 0.00001 0.00000 -0.00008 0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00003 -0.00001 0.00003 0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00005 0.00001 0.00002 0.00001 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0.00005 0.00007 0.00005 0.00003 0.00005 0.00007 0.00006 0.00008 0.00042 0.00039 0.00044 0.00040 0.00042 0.00039 0.00000 0.00000 -0.00002 -0.00002 0.00003 0.00005 0.00002 0.00005 -0.00005 -0.00001 -0.00001 0.00002 -0.00001 0.00005 -0.00004 0.00001 -0.00011 -0.00011 0.00006 0.00006 0.00011 0.00008 -0.00007 -0.00010 0.00005 0.00002 0.00001 -0.00001 0.00006 0.00000 0.00000 -0.00006 0.00016 0.00016 0.00018 0.00014 0.00013 0.00016 0.00014 0.00014 0.00016 -0.00003 0.00000 -0.00003 -0.00001 -0.00003 0.00003 -0.00002 0.00003 3.83653 3.07339 3.07240 3.59082 2.73943 2.79711 2.78332 2.66135 2.61523 2.65835 1.88159 2.35590 2.94247 2.87228 2.09042 2.08609 2.90872 2.10361 2.68723 2.67364 2.90964 2.87548 2.09251 2.09044 2.09527 2.09700 2.65735 2.06811 2.67338 2.07335 2.68785 2.69178 2.67759 2.67471 2.06854 2.06712 2.65990 2.07234 2.65616 2.06712 2.88586 2.09406 2.10173 2.68920 2.69179 2.06851 2.06878 2.08527 2.08568 2.08860 2.07356 2.07624 2.07346 1.93419 1.94591 1.60146 2.08940 1.91553 1.91547 1.99735 2.05430 2.03276 1.90895 1.96630 1.86359 1.88553 1.93736 1.92321 1.88474 1.87381 1.94793 1.94136 1.93460 1.90034 1.86604 2.11520 2.10707 2.06085 2.00013 1.87169 1.87797 1.92883 1.91223 1.86771 1.87626 1.91933 1.90559 1.93864 1.92008 1.90363 2.11296 2.07822 2.09192 2.12386 2.08433 2.07500 2.09995 2.11064 2.07258 2.01520 2.17318 2.09480 2.09398 2.11667 2.07253 2.07990 2.08442 2.11886 2.13375 1.91822 2.23121 2.11427 2.08416 2.08474 2.10828 2.07494 2.09980 1.86759 1.90868 1.90518 1.93938 1.93959 1.90280 2.09346 2.09394 2.09512 2.08478 2.12294 2.07544 2.09089 2.11945 2.07280 1.92560 1.93103 1.92438 1.89437 1.89297 1.89461 1.84610 1.85471 1.84591 1.97154 1.96068 1.97206 -1.17153 1.20258 -3.12499 -1.04324 3.14012 1.03978 -3.01342 1.16994 -0.93040 0.93958 -1.16024 3.02260 2.90778 -1.25209 0.83038 -3.02052 1.16039 -0.91997 3.11230 0.99961 -1.08842 -3.13373 0.01193 1.56510 -1.61549 -0.00975 3.13543 -1.24418 2.90737 0.85940 0.88701 -1.24462 2.99059 2.91045 0.77882 -1.26916 1.31325 -1.81611 -0.77576 2.37807 -2.86283 0.29100 3.02047 -0.11727 -1.17495 1.97049 0.89392 -2.24383 -3.12746 0.00021 0.00221 3.12988 3.12519 -0.01741 -0.00454 3.13604 -1.29337 0.80715 2.91664 0.85454 2.95506 -1.21864 2.85858 -1.32409 0.78540 -2.01060 1.12444 2.15574 -0.99241 0.10190 -3.04624 0.00266 -3.13906 -3.12490 0.01656 0.00194 3.14100 -3.13864 0.00042 3.13322 -0.00527 -0.00196 -3.14045 -3.13066 -0.00831 0.00448 3.12683 3.14014 -0.00133 -0.00532 3.13639 3.14040 0.00139 0.00305 -3.13596 0.01491 -3.13422 -3.12978 0.00427 -0.01996 3.13173 3.14115 0.00966 -1.04093 1.05563 -3.13148 1.04165 3.13821 -1.04890 -3.11937 -1.02281 1.07327 3.07225 -0.06201 -0.03032 3.11861 -3.06964 0.06212 0.03292 -3.11851 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000003 0.003881 0.000666 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.475846e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 2 2 3 3 4 5 5 6 9 9 9 9 10 10 11 11 12 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 21 21 22 22 23 23 23 24 24 25 26 27 27 27 28 28 28 4 7 8 28 10 23 13 17 24 20 49 20 10 11 29 30 20 31 14 15 13 16 32 33 34 35 18 36 19 37 21 22 18 19 38 39 25 40 26 41 27 42 43 25 26 44 45 46 47 48 50 51 52 2.0301 1.6264 1.6259 1.9001 1.4497 1.4802 1.4729 1.4083 1.3839 1.4068 0.9957 1.2467 1.5571 1.5199 1.1062 1.1039 1.5392 1.1132 1.422 1.4148 1.5397 1.5216 1.1073 1.1062 1.1088 1.1097 1.4062 1.0944 1.4147 1.0972 1.4223 1.4244 1.4169 1.4154 1.0946 1.0939 1.4076 1.0966 1.4056 1.0939 1.5271 1.1081 1.1122 1.4231 1.4244 1.0946 1.0948 1.1035 1.1037 1.1052 1.0973 1.0987 1.0972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 7 7 8 10 13 1 20 10 10 10 11 11 29 2 2 2 9 9 20 9 9 14 13 13 13 16 16 32 3 3 3 12 12 34 11 11 18 11 11 19 12 12 21 3 3 18 14 14 17 15 15 17 5 5 6 16 16 25 16 16 26 2 2 2 27 27 42 4 4 25 21 21 24 22 22 24 23 23 23 46 46 47 1 1 1 50 50 51 1 1 1 1 1 1 2 3 4 5 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 7 8 28 8 28 28 23 17 24 49 11 29 30 29 30 30 9 20 31 20 31 31 14 15 15 16 32 33 32 33 33 12 34 35 34 35 35 18 36 36 19 37 37 21 22 22 18 19 19 17 38 38 17 39 39 6 10 10 25 40 40 26 41 41 27 42 43 42 43 43 25 26 26 24 44 44 24 45 45 46 47 48 47 48 48 50 51 52 51 52 52 110.8187 111.4937 91.7472 119.7141 109.7503 109.7577 114.4395 117.7026 116.4734 109.3736 112.6617 106.7748 108.0317 111.0032 110.1918 107.9888 107.3604 111.6099 111.2319 110.8425 108.8804 106.9178 121.1921 120.7264 118.078 114.6015 107.2394 107.5983 110.5132 109.5622 107.0118 107.5035 109.9696 109.1821 111.0758 110.0109 109.0702 121.0635 119.0724 119.8592 121.6883 119.4234 118.8883 120.3198 120.9295 118.7496 115.4628 124.5139 120.0229 119.9768 121.2767 118.7465 119.1695 119.4287 121.4017 122.2545 109.9044 127.8407 121.1387 119.4144 119.4466 120.7957 118.8845 120.3105 107.0049 109.3611 109.158 111.1177 111.1298 109.0225 119.9475 119.9738 120.041 119.4499 121.6356 118.9131 119.7997 121.4358 118.762 110.3291 110.6391 110.2587 108.5393 108.4599 108.5527 105.7743 106.2749 105.7576 112.9627 112.3325 112.9922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 28 4 4 4 7 7 7 8 8 8 23 23 23 10 10 10 17 17 17 13 13 1 1 49 49 11 11 11 29 29 29 30 30 30 10 10 29 29 30 30 2 2 9 9 31 31 9 9 15 15 9 9 14 14 16 16 16 32 32 32 33 33 33 13 13 32 32 33 33 11 11 36 36 11 11 37 37 12 12 22 22 12 12 21 21 3 3 19 19 3 3 18 18 16 16 40 40 16 16 41 41 2 2 2 42 42 42 43 43 43 4 4 26 26 4 4 25 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 4 4 4 28 28 28 28 28 28 28 28 28 10 10 10 23 23 23 13 13 13 17 17 24 24 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 20 20 20 20 20 20 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 18 18 18 18 19 19 19 19 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 27 25 25 25 25 26 26 26 24 24 24 50 51 52 50 51 52 50 51 52 9 20 31 27 42 43 12 34 35 18 19 25 26 6 10 2 20 31 2 20 31 2 20 31 14 15 14 15 14 15 5 6 5 6 5 6 18 36 18 36 19 37 19 37 3 34 35 3 34 35 3 34 35 21 22 21 22 21 22 17 38 17 38 17 39 17 39 25 40 25 40 26 41 26 41 14 38 14 38 15 39 15 39 24 44 24 44 24 45 24 45 46 47 48 46 47 48 46 47 48 21 44 21 44 22 45 22 -67.132 68.8946 -179.0508 -59.7574 179.925 59.5818 -172.6344 67.0481 -53.2952 53.8493 -66.4683 173.1885 166.6091 -71.736 47.5844 -173.0734 66.4755 -52.7213 178.3188 57.2693 -62.3658 -179.5464 0.6968 89.6638 -92.5708 -0.5583 179.6464 -71.2848 166.5814 49.2405 50.8239 -71.31 171.3492 166.7586 44.6247 -72.7162 75.2291 -104.0731 -44.4614 136.2364 -164.0433 16.6545 173.0517 -6.7291 -67.3299 112.8893 51.2063 -128.5745 -179.191 0.0101 0.1291 179.3303 179.0618 -0.9966 -0.2616 179.6799 -74.1085 46.2436 167.1073 48.9583 169.3103 -69.8259 163.78 -75.8679 44.9958 -115.2227 64.4037 123.4899 -56.8836 5.8145 -174.559 0.1525 -179.8548 -179.0424 0.9502 0.1097 179.9633 -179.8322 0.0214 179.5232 -0.3012 -0.1113 -179.9357 -179.3728 -0.4788 0.2594 179.1534 179.9228 -0.07 -0.3086 179.6986 179.9253 0.0747 0.1789 -179.6717 0.8515 -179.579 -179.3242 0.2453 -1.1472 179.4348 179.9745 0.5565 -59.6501 60.474 -179.4308 59.6742 179.7983 -60.1066 -178.735 -58.6108 61.4843 176.0288 -3.5525 -1.7352 178.6835 -175.8761 3.5574 1.8872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384.27479999999974 AuxInfo=1/0/N:27,28,23,21,22,14,15,18,19,25,26,12,13,9,16,11,17,24,10,20,5,6,7,8,2,3,4,1/E:(4,5)(6,7)(8,9)(10,11)(23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,20.3,22.1,23.1,24.1/rA:52SOOOOO1O1O1CCC3CCC3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;;s1;s1;;s2s9;s9;;s3s12;s11;s11;s12;s3;s14s17;s15s17;s5s6s10;s16;s16;s2;s4;s21s24;s22s24;s23;s1;s9;s9;s10;s12;s12;s13;s13;s14;s15;s18;s19;s21;s22;s23;s23;s25;s26;s27;s27;s27;s5;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2287695 0.0516926 0.0460155 -18.77331 -18.77087 -18.76546 -10.03707 -9.96735 -9.96680 -9.95300 -9.95280 -9.95112 -9.93344 -9.90964 -9.90615 -9.90503 -9.90314 -9.90154 -9.89904 -9.89703 -9.89673 -9.89647 -9.89252 -9.89147 -9.88963 -9.87880 -7.95753 -5.97712 -5.97476 -5.97280 -1.12978 -1.04192 -0.99832 -0.98597 -0.97571 -0.95645 -0.94798 -0.79268 -0.77937 -0.76904 -0.73391 -0.72109 -0.68626 -0.68527 -0.67734 -0.66619 -0.64989 -0.61941 -0.59624 -0.57624 -0.56362 -0.55886 -0.54762 -0.54413 -0.53425 -0.51676 -0.51137 -0.48356 -0.47740 -0.46593 -0.46032 -0.45431 -0.44910 -0.43062 -0.42706 -0.42158 -0.41297 -0.41284 -0.41085 -0.40227 -0.40088 -0.39997 -0.39855 -0.38607 -0.38224 -0.37840 -0.37532 -0.37061 -0.36247 -0.35539 -0.35143 -0.34285 -0.33928 -0.33518 -0.32828 -0.32131 -0.31356 -0.31063 -0.30639 -0.30438 -0.30154 -0.29740 -0.29464 -0.28622 -0.28396 -0.27875 -0.27764 -0.26990 -0.26765 -0.26182 -0.24773 -0.23178 -0.22354 -0.20567 -0.20460 -0.18218 -0.06016 -0.05051 -0.03966 -0.03009 -0.01978 -0.01527 -0.00275 0.03438 0.04380 0.05675 0.05901 0.07316 0.08557 0.08845 0.09289 0.09767 0.10215 0.10481 0.10505 0.10884 0.11295 0.12197 0.13299 0.13404 0.13594 0.14442 0.14659 0.15503 0.15746 0.16000 0.16279 0.16753 0.17055 0.17606 0.17769 0.18369 0.18909 0.18959 0.19307 0.19540 0.19850 0.20156 0.20577 0.20820 0.21324 0.21696 0.22075 0.22362 0.22857 0.23289 0.23475 0.23680 0.24094 0.25104 0.27070 0.27587 0.27845 0.28266 0.28566 0.29298 0.30128 0.30487 0.30947 0.31424 0.31783 0.32289 0.32583 0.33024 0.33661 0.33831 0.34665 0.34716 0.35174 0.35620 0.35725 0.36766 0.37000 0.37324 0.37961 0.38114 0.39006 0.39442 0.40080 0.40182 0.41027 0.41262 0.41732 0.41924 0.42297 0.42989 0.43717 0.43970 0.44586 0.45099 0.45712 0.46449 0.46639 0.47649 0.48104 0.49013 0.49520 0.50502 0.50952 0.51326 0.51858 0.53459 0.54428 0.55433 0.55606 0.56951 0.57369 0.58268 0.58682 0.60109 0.61431 0.62660 0.63647 0.64796 0.65129 0.65530 0.65723 0.66432 0.66596 0.67685 0.68800 0.70884 0.71233 0.72091 0.72404 0.75478 0.76339 0.77573 0.78151 0.78920 0.81040 0.81408 0.81700 0.82816 0.83758 0.84757 0.85915 0.87064 0.87361 0.88378 0.88824 0.89676 0.92412 0.92946 0.93487 0.94356 0.95623 0.96025 0.96788 0.97277 0.97911 0.98105 0.99272 1.00174 1.02185 1.03502 1.04007 1.04983 1.05602 1.05999 1.06483 1.08873 1.09217 1.10344 1.10789 1.12028 1.12640 1.13222 1.15658 1.16328 1.17632 1.19679 1.21988 1.23794 1.24648 1.27789 1.30693 1.30847 1.34732 1.35200 1.39619 1.42785 1.44433 1.47348 1.48710 1.50353 1.57121 1.58047 1.68708 1.75637 1.76238 1.83608 5.03721 5.09130 5.12428 7.23340 22.30217 22.30961 22.41094 22.51360 22.51779 22.52300 22.54690 22.55567 22.58123 22.58670 22.59575 22.63209 22.63593 22.64927 22.68921 22.71246 22.72225 22.74092 22.80022 22.81479 41.44434 41.49405 41.49761 41.53116 41.54599 41.56187 41.58650 191.47451 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 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0.03936 0.06861 0.28688 0.13517 -0.20431 -0.05460 -0.68541 0.23061 -0.09884 0.01623 -0.01220 -1.35085 0.01086 -0.32777 -0.40943 0.37122 0.18848 0.24042 -0.08620 -0.32904 0.08474 0.46794 -0.27565 -0.49339 0.74333 -0.61340 0.23569 0.58094 -0.32141 0.06734 -0.51393 1.19653 0.19331 -0.00505 1.32480 0.11536 -0.05570 0.64183 -0.00141 0.00058 -0.07531 -0.00157 0.00645 -0.01561 -0.00510 0.08394 -0.02886 -0.01011 -0.02380 0.00438 -0.00690 -0.00152 -0.02369 0.01821 0.04242 -0.04479 -0.00334 -0.03071 -0.04119 0.00045 -0.01350 -0.05683 0.00128 0.02932 -0.00528 0.01575 0.21210 0.12577 -0.06131 0.08142 -0.00536 0.00371 -0.00032 -0.19417 -0.00842 -0.00066 -0.00144 -0.00763 -0.00183 -0.00006 0.00025 0.00043 0.00011 0.00008 -0.00639 -0.00001 -0.00078 0.00097 0.00298 -0.00126 -0.00002 0.00223 0.00466 0.00003 -0.00005 -0.00080 0.00098 0.01587 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 3.4676 0.6223 1.0670 3.6810 -128.6956 -158.6855 -174.6656 -16.6677 -1.5298 5.2524 25.3199 -4.6699 -20.6500 -16.6677 -1.5298 5.2524 194.9046 107.6078 -236.3044 103.7074 -85.8644 106.5124 -97.4982 30.4015 -38.4032 -52.0585 -18402.7470 -4281.4582 -2482.3433 -1708.0807 -1543.8012 -90.6299 291.3361 -2089.0506 366.9495 -3852.8153 -3834.6847 -1075.8053 -233.0156 -314.2886 66.7347 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384.27479999999974 AuxInfo=1/0/N:27,28,23,21,22,14,15,18,19,25,26,12,13,9,16,11,17,24,10,20,5,6,7,8,2,3,4,1/E:(4,5)(6,7)(8,9)(10,11)(23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,20.3,22.1,23.1,24.1/rA:52SOOOOO1O1O1CCC3CCC3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;;s1;s1;;s2s9;s9;;s3s12;s11;s11;s12;s3;s14s17;s15s17;s5s6s10;s16;s16;s2;s4;s21s24;s22s24;s23;s1;s9;s9;s10;s12;s12;s13;s13;s14;s15;s18;s19;s21;s22;s23;s23;s25;s26;s27;s27;s27;s5;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2114892 0.0529983 0.0458388 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= 299 299 299 299 299 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 122924 LenC2= 17341 LenP2D= 51154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 6.88D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 293 293 293 293 293 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1698.34195967150 -1698.36837371671 -0.026414045205 -1698.87017880448 -0.501805087770 -1697.57243911955 1.297739684926 -1699.03865063942 -1.466211519869 -1699.14648193763 -0.107831298207 -1699.16406755692 -0.017585619295 -1699.16693961520 -0.002872058280 -1699.16722525067 -0.000285635465 -1699.16725847037 -0.000033219704 -1699.16733945078 -0.000080980408 -1699.16734425009 -0.000004799307 -1699.16734145165 0.000002798441 -1699.16734712588 -0.000005674230 -1699.16734732905 -0.000000203172 -1699.16734733899 -0.000000009937 -1699.16734733930 -0.000000000317 -1699.16734733940 -0.000000000099 -1699.16734733937 0.000000000034 -1699.16734734 19 1.694624850314e+03 -9.246866435883e+03 3.223334789336e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361374 IEndB= 361374 NGot= 939524096 MDV= 939292595 LenX= 939292595 LenY= 939179258 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.36425843e+00 2.44815994e-01 4.19792096e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.113341535 0.023519482 -0.036775776 0.001089198 -0.000486372 -0.013367821 0.010473013 0.001043439 -0.003066067 0.043621185 0.022819606 -0.020055035 -0.006772441 0.025752831 0.014198450 -0.023409236 -0.066062834 -0.012255638 -0.060708281 0.046094402 0.189856213 -0.125357591 -0.097564486 -0.121790588 -0.008841845 0.011185490 0.010365482 -0.009205985 0.006223132 0.006972601 -0.009027158 0.000077892 -0.000376754 0.004896265 0.013411141 -0.003836008 -0.001510483 0.000060725 -0.011005884 -0.004799328 -0.006176936 -0.007571974 -0.001640211 0.002123432 0.004323031 -0.002440948 0.007563390 -0.003678927 -0.001062972 -0.006470715 -0.010564495 0.000242594 0.001152926 0.002730653 0.002497895 0.002369208 0.003488107 0.022419042 0.044127583 0.012093231 0.002589759 0.004406498 0.000233600 -0.008202656 -0.000739490 -0.002680879 -0.007703577 -0.000128401 -0.005612767 -0.004927664 0.012182443 -0.001931029 0.001751416 -0.000826828 0.002561000 -0.004892452 -0.008691680 -0.003865080 0.000398382 -0.005748094 -0.006496613 0.080326050 -0.034851021 -0.002165308 0.000711986 -0.006993214 0.003114139 0.005744936 -0.003198890 -0.003808257 -0.001395555 0.002899132 0.000562898 -0.004182572 0.001602221 0.006792869 0.001546438 -0.002418050 0.002273917 0.002489053 0.002222983 0.004004924 -0.000068414 0.004031073 0.003052385 -0.000690207 0.000940903 -0.000001824 -0.003294941 0.000722630 0.002929844 0.003568216 -0.000264003 -0.003137796 0.003787183 0.003768964 0.004486945 0.000499963 0.004832433 0.000163255 0.000166654 0.000264489 -0.000639289 0.003587687 -0.003580496 -0.002099275 0.004321152 -0.004212641 0.001530465 0.004046794 -0.000704139 0.002462945 0.001255906 0.000983740 0.000172698 -0.003690017 0.000218461 0.001391275 0.004592543 0.001951162 -0.000079296 0.000926066 -0.006015637 -0.002041414 0.001544337 -0.003971628 -0.002320942 -0.010063043 0.002222051 -0.001207059 -0.009464515 0.003992496 0.002685775 -0.009083158 0.004339200 -0.000014905 0.189856213 0.027598579 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1699.27857577012 -1699.27856928480 0.000006485316 -1699.27855827732 0.000011007482 -1699.27857149854 -0.000013221224 -1699.27878532435 -0.000213825809 -1699.27878985376 -0.000004529409 -1699.27877905890 0.000010794860 -1699.27879043270 -0.000011373801 -1699.27879111762 -0.000000684919 -1699.27879113300 -0.000000015378 -1699.27879113316 -0.000000000164 -1699.27879113413 -0.000000000968 -1699.27879113425 -0.000000000124 -1699.27879113430 -0.000000000047 -1699.27879113 14 1.692018869857e+03 -9.120318948806e+03 3.162202307646e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361374 IEndB= 361374 NGot= 939524096 MDV= 939292595 LenX= 939292595 LenY= 939179258 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.293080 -18.817789 -18.799109 -18.793539 -18.784828 -18.784788 -18.776163 -18.766548 -10.041252 -9.972526 -9.968576 -9.964329 -9.963449 -9.960747 -9.940062 -9.931881 -9.919614 -9.919263 -9.918741 -9.917574 -9.912985 -9.909201 -9.909049 -9.906772 -9.906395 -9.901204 -9.900504 -9.883043 -7.885145 -5.905370 -5.903444 -5.901518 -1.023829 -0.984449 -0.969028 -0.947947 -0.935488 -0.934488 -0.892779 -0.788332 -0.777812 -0.735194 -0.727934 -0.720217 -0.689128 -0.684379 -0.676863 -0.664403 -0.651278 -0.609093 -0.598155 -0.581510 -0.563722 -0.557873 -0.548806 -0.533455 -0.527504 -0.519169 -0.485721 -0.478206 -0.466601 -0.454149 -0.450837 -0.439751 -0.438357 -0.433537 -0.429999 -0.422376 -0.418104 -0.417204 -0.410932 -0.402708 -0.401456 -0.400656 -0.391717 -0.389864 -0.385368 -0.377693 -0.376362 -0.367833 -0.362602 -0.355028 -0.354285 -0.343589 -0.339089 -0.334034 -0.330204 -0.325118 -0.317951 -0.315396 -0.313352 -0.308400 -0.302706 -0.288242 -0.283793 -0.280374 -0.272337 -0.268117 -0.263523 -0.260362 -0.253453 -0.243356 -0.240252 -0.237943 -0.226167 -0.217510 -0.210661 -0.191284 -0.149117 -0.062479 -0.061799 -0.049267 -0.039329 -0.037186 -0.024863 -0.011867 0.014993 0.028636 0.049166 0.059863 0.074487 0.080598 0.085606 0.091033 0.094944 0.096032 0.096109 0.099636 0.111188 0.122367 0.125723 0.133603 0.136749 0.138776 0.140240 0.141361 0.145560 0.147675 0.148270 0.151427 0.154089 0.160708 0.162723 0.164882 0.167603 0.174643 0.179038 0.179774 0.182504 0.185682 0.189021 0.190546 0.202231 0.203151 0.210553 0.217408 0.219498 0.223028 0.228807 0.231094 0.239744 0.245570 0.258126 0.261250 0.270344 0.272107 0.275528 0.285979 0.290822 0.295862 0.299684 0.306175 0.308894 0.313911 0.316731 0.322355 0.327904 0.329181 0.330375 0.336841 0.338157 0.343934 0.347616 0.353363 0.360378 0.368125 0.370485 0.374177 0.377762 0.379691 0.388250 0.389566 0.400387 0.402681 0.405730 0.409118 0.414897 0.417581 0.418509 0.424494 0.436062 0.441801 0.446003 0.446375 0.453994 0.458180 0.462800 0.478951 0.486801 0.494417 0.503867 0.508307 0.514915 0.519369 0.527769 0.538875 0.542668 0.564590 0.570210 0.588428 0.589888 0.596572 0.606476 0.623644 0.629481 0.634806 0.644775 0.652579 0.654086 0.663405 0.669806 0.675842 0.695110 0.695953 0.705109 0.710103 0.723546 0.726130 0.739793 0.750573 0.765812 0.775163 0.789143 0.804307 0.812581 0.813573 0.816152 0.831447 0.842608 0.858819 0.870610 0.880856 0.892125 0.895061 0.909749 0.911261 0.923773 0.928517 0.932923 0.939838 0.956522 0.969211 0.974305 0.979419 0.994717 1.004046 1.009745 1.012529 1.030270 1.034714 1.039318 1.049613 1.052514 1.058025 1.077315 1.090522 1.092130 1.096637 1.105720 1.115364 1.118904 1.133253 1.157987 1.175784 1.188675 1.209986 1.223312 1.242619 1.271532 1.276313 1.320149 1.321716 1.351836 1.383969 1.404470 1.408224 1.459286 1.475945 1.501400 1.579196 1.704601 1.721212 1.772110 1.807005 5.049214 5.055482 5.091370 7.223660 22.291137 22.302022 22.409020 22.492661 22.498289 22.513363 22.537205 22.541294 22.564948 22.579128 22.587080 22.617595 22.627683 22.640615 22.660814 22.685781 22.690268 22.718438 22.766357 22.790029 41.381184 41.407413 41.448484 41.526255 41.534746 41.551874 41.567485 191.439326 121.098010 29.116140 29.117907 29.116017 29.119071 29.119100 29.116938 29.117488 15.956621 15.958332 15.956767 15.959021 15.956916 15.954021 15.959733 15.956004 15.954395 15.954935 15.955830 15.954298 15.954391 15.956147 15.954989 15.954832 15.954500 15.954200 15.954770 15.956606 18.405394 17.467714 17.473068 17.477057 2.506155 2.601630 2.522298 2.714178 2.626371 2.641900 2.882545 1.526668 1.527031 1.575269 1.781917 1.613106 1.615106 1.641668 1.600597 1.662835 1.742877 1.798784 2.326897 1.803748 1.435866 1.621330 1.540005 1.717527 1.562690 1.465735 1.347253 1.658164 1.379720 1.241600 1.451600 1.945435 1.490975 1.447836 1.522155 1.540717 1.363478 1.794607 1.299351 1.392773 1.345868 1.479301 2.047655 1.439500 1.215438 1.349557 1.284697 1.530129 1.612710 1.785421 1.348934 1.662082 1.308107 1.439435 1.276699 1.515817 1.481713 1.472463 1.452913 1.331922 1.490270 1.811226 2.376427 1.934609 1.771355 1.916054 2.225647 2.193769 2.322564 2.400457 1.765715 1.842486 1.193250 1.718555 2.188840 1.686239 2.956623 3.043150 2.269327 1.383882 1.804910 1.382504 1.647760 2.534524 2.921347 1.644377 2.013589 1.886339 1.404806 1.197769 1.433002 1.278107 1.396708 1.537819 1.521020 1.252476 1.352879 1.575112 1.139503 1.381359 1.815996 1.351291 1.229651 1.153026 1.472222 1.343616 1.305755 1.354187 1.444039 1.735636 1.417923 1.568947 1.471239 1.572753 1.400870 1.435943 1.285745 1.446753 1.642703 1.152501 1.511009 1.335609 1.168407 1.311713 1.234740 1.326953 1.428500 1.386348 1.331462 1.318709 1.242972 2.205754 1.554738 1.594504 1.430778 1.512078 1.429333 1.499657 1.793197 1.435241 1.458611 1.779691 1.577593 1.557861 1.745748 1.495862 1.902260 1.878437 1.584444 1.608422 1.567624 1.820566 1.799275 1.926561 1.930351 2.011981 1.967611 1.736667 2.300512 1.860997 1.879872 2.003237 1.609873 2.064021 1.877465 2.052257 2.241080 1.900705 1.846687 2.068661 2.382693 2.206826 1.946308 2.070831 2.344487 2.788515 1.896202 1.933767 1.997143 2.029402 2.650556 2.005018 2.013756 2.228943 2.161567 2.296436 2.095676 2.754465 2.468043 2.448277 2.672207 3.236617 2.457058 2.516983 2.367794 2.246674 2.102701 2.625818 2.292703 2.538885 2.512645 2.309211 2.509141 2.414264 2.187374 2.572080 2.549022 2.514100 2.519824 2.485773 2.498366 2.620402 2.621824 2.928988 2.672412 2.711909 2.767850 2.750585 2.964081 2.968895 2.860806 2.902613 2.830895 2.894447 2.852214 2.864661 2.941246 2.920391 2.966009 3.051559 2.921366 2.887644 2.938426 2.990534 2.970610 2.800419 2.837762 2.820398 2.906423 2.796700 2.992551 2.807207 2.853154 2.743991 2.646912 2.748508 2.687354 2.647205 2.852417 2.790068 2.697603 2.675477 2.669542 2.718073 2.853907 2.821706 2.722835 2.790159 2.798786 3.653629 2.896674 2.896586 3.733629 2.902792 4.684655 3.082387 3.012403 4.875748 5.193039 5.290984 5.222714 5.411835 13.882166 13.863241 13.805904 29.659074 57.408016 57.409211 57.406350 57.408335 57.396652 57.401510 57.409565 57.401671 57.406586 57.408520 57.396832 57.397177 57.387650 57.392515 57.383215 57.385108 57.397204 57.397453 57.382179 57.383552 105.858335 105.856816 105.854500 105.842130 105.840424 105.844396 105.841570 495.182537 1.692018869857D+03 PT35679.200S 2017-11-13T00:29:34.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 0.74094 1.22754 0.97468 1.00701 1.18239 0.30559 1.80039 1.79840 1.80042 0.20793 0.20880 0.20775 0.75714 0.72659 0.75056 0.37647 0.45078 0.24287 1.13237 0.85935 0.94384 0.91773 1.34663 1.05267 1.02731 0.47923 0.25846 0.25411 1.13230 0.85934 0.94219 0.90749 1.04074 1.23191 1.17698 0.22183 0.39255 0.36808 1.13235 0.85929 0.93737 0.94632 1.15947 1.03876 1.24579 0.42547 0.29409 0.46388 1.13231 0.85944 0.95099 0.87272 1.10128 1.21265 1.15296 0.33067 0.41694 0.39132 1.13245 0.85922 0.97332 0.83339 1.18002 1.10197 1.13143 0.36356 0.24202 0.39420 1.13254 0.85900 0.96272 1.00938 1.23820 1.17929 0.99422 0.43413 0.43241 0.27846 1.13252 0.85904 0.95885 1.01691 1.14592 1.15569 1.11596 0.37149 0.42096 0.36837 1.17420 0.81409 0.71897 0.72027 0.89850 0.84520 0.95496 0.11598 0.10551 0.28600 1.17441 0.81398 0.74788 0.55985 0.90320 0.91841 0.74913 0.13824 0.05154 -0.00814 1.17433 0.81397 0.75300 0.37987 0.89241 0.82769 0.89056 -0.12961 0.08682 -0.16600 1.17421 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0.19853 0.34546 1.13232 0.85936 0.94170 0.91561 1.03656 1.23669 1.15841 0.25427 0.39969 0.35294 1.13266 0.85901 0.97004 0.93371 1.13138 1.04257 1.14572 0.41350 0.31724 0.45868 1.13237 0.85937 0.95347 0.88988 1.09452 1.23582 1.11279 0.31497 0.48061 0.35152 1.13255 0.85913 0.97952 0.85014 1.17232 1.03422 1.16524 0.32080 0.32187 0.37629 1.13290 0.85887 0.98466 1.01671 1.25433 1.14040 0.85092 0.50980 0.46180 0.29888 1.13290 0.85887 0.98495 1.01676 0.98244 1.07597 1.18671 0.36139 0.43282 0.47412 1.17424 0.81409 0.72158 0.72038 0.89299 0.84271 0.94722 0.13354 0.11722 0.26795 1.17443 0.81399 0.74503 0.56166 0.86596 0.86453 0.82598 0.08769 0.01156 0.06828 1.17437 0.81400 0.75280 0.39595 0.88346 0.82059 0.88434 -0.13860 0.08935 -0.16051 1.17422 0.81414 0.72059 0.70046 0.86175 0.88926 0.93913 0.09034 0.15408 0.23419 1.17443 0.81416 0.74657 0.62354 0.86664 0.89463 0.81778 0.07121 0.14955 0.11794 1.17441 0.81401 0.75526 0.54865 0.90681 0.80161 0.89893 0.05160 0.21508 0.17888 1.17440 0.81399 0.74935 0.57600 0.90862 0.80483 0.89412 0.14052 0.20293 0.17432 1.17445 0.81398 0.75990 0.40659 0.84295 0.88530 0.83420 -0.01276 -0.14042 -0.04230 1.17446 0.81403 0.77590 0.30915 0.75929 0.84029 0.93099 -0.02950 0.09882 -0.04489 1.17434 0.81409 0.74789 0.55453 0.92193 0.81587 0.89235 0.10522 0.20138 0.16428 1.17431 0.81413 0.74544 0.52836 0.90841 0.84001 0.89167 0.03941 0.25566 0.15325 1.17473 0.81383 0.81405 0.25732 0.90567 0.74571 0.75939 0.12450 0.15270 0.11463 1.17440 0.81405 0.75299 0.55032 0.84888 0.91274 0.84880 0.13291 0.19073 0.18396 1.17439 0.81402 0.75467 0.55558 0.86996 0.88851 0.85501 0.18714 0.02446 0.20888 1.17443 0.81422 0.74776 0.60264 0.95619 0.69828 0.92312 0.15479 0.03320 0.11149 1.17445 0.81406 0.77093 0.34291 0.84539 0.80687 0.88150 0.03292 -0.02154 0.04790 1.17442 0.81403 0.75754 0.54242 0.86616 0.89007 0.84736 0.20087 0.05020 0.17999 1.17441 0.81401 0.75670 0.55214 0.83756 0.92533 0.84141 0.10237 0.15881 0.17162 1.17423 0.81435 0.72684 0.68342 0.92195 0.91381 0.88150 0.21785 0.19729 0.15388 1.17431 0.81425 0.73925 0.79410 0.81798 0.90114 0.96865 0.13653 0.18965 0.20774 0.50846 0.25226 0.51136 0.24909 0.50824 0.25833 0.50655 0.25437 0.51177 0.27980 0.51259 0.26514 0.51464 0.26923 0.51324 0.22492 0.51630 0.25102 0.51250 0.24400 0.51700 0.23793 0.51568 0.24901 0.51157 0.21704 0.51390 0.26054 0.51519 0.29663 0.51051 0.23452 0.51058 0.23576 0.50837 0.25829 0.50902 0.26451 0.50797 0.28525 0.47207 0.14756 0.50015 0.21044 0.50079 0.21661 0.50019 0.21097 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 S O O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 1.004807 -0.275992 -0.287547 -0.404510 -0.425322 -0.212085 -0.509278 -0.506946 -0.631921 -0.019122 0.484241 -0.578149 -0.276442 -0.345250 -0.439085 0.478117 0.371455 -0.391874 -0.350643 0.137474 -0.409786 -0.332620 -0.216127 0.304612 -0.323057 -0.334383 -0.685119 -0.743585 0.239283 0.239545 0.233437 0.239084 0.208434 0.222272 0.216135 0.261843 0.232677 0.243496 0.245065 0.235311 0.271391 0.225553 0.188171 0.254961 0.253662 0.233338 0.226470 0.206781 0.380375 0.289414 0.282600 0.288836 0.00000 8.35046207e-01 6.82533518e-01 3.14561652e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1225 1.7348 0.7995 2.8555 -149.8976 -152.4501 -179.4386 -11.7285 -17.7478 9.4810 10.6978 8.1454 -18.8432 -11.7285 -17.7478 9.4810 91.8569 64.1485 -219.5946 79.4884 -55.4659 95.5946 -95.8361 52.9352 -22.3029 19.5018 -19970.7985 -4834.3639 -2188.5817 -1278.8446 -2356.3084 213.5688 312.6088 -1952.5924 406.9789 -3738.7243 -4072.2840 -1175.4012 -141.3030 -400.2458 259.9297 0 -1699.2787911 5.442E-9 5.814E-6 7.9535723,6.0558691,-14.0094414,-8.7198218,-13.1950211,7.0488653 C01 [X(C20H24O7S1)] 0.8350462 0.6825335 0.3145617 @ -0.000032387 0.000001729 -0.000003845 -0.000007945 -0.000000259 0.000004623 0.000009808 -0.000010058 0.000000879 0.000004206 0.000007392 -0.000004192 0.000000445 -0.000003186 -0.000005275 0.000003775 0.000001794 -0.000000877 -0.000005435 -0.000001328 0.000006181 0.000021394 0.000004873 0.000007234 -0.000003662 -0.000009412 0.000002479 0.000015293 0.000010608 -0.000011372 0.000005440 0.000000901 -0.000004441 -0.000001070 0.000003835 0.000002352 0.000002620 0.000006706 0.000005449 -0.000006298 0.000000381 0.000005282 0.000002439 -0.000001339 0.000002780 -0.000004724 -0.000009208 -0.000006728 -0.000015234 0.000011712 -0.000008630 0.000008037 0.000000228 0.000001715 -0.000001326 -0.000003209 0.000004541 -0.000009436 -0.000001591 0.000004553 0.000005867 -0.000002497 0.000002257 -0.000003079 0.000005556 0.000006109 0.000003690 0.000001857 -0.000004813 -0.000007148 -0.000000369 -0.000002932 -0.000000906 0.000002750 0.000004888 0.000008413 -0.000003809 0.000001220 0.000002884 0.000002067 0.000001730 0.000022278 -0.000005480 -0.000019655 0.000000986 0.000002471 -0.000000182 -0.000000949 0.000002655 -0.000001403 -0.000001848 -0.000001629 0.000000230 0.000001146 0.000000194 0.000001590 0.000001336 -0.000000764 0.000002043 0.000000456 -0.000000804 0.000001830 -0.000000296 -0.000002097 0.000001175 0.000001419 0.000001815 -0.000001198 -0.000000500 -0.000000453 -0.000000198 -0.000000810 0.000001199 0.000000371 -0.000000025 -0.000002442 0.000001004 -0.000001519 -0.000000761 0.000001969 0.000001023 0.000000132 0.000000005 -0.000000812 -0.000000145 -0.000001040 -0.000000786 0.000000507 -0.000001473 -0.000001165 -0.000001588 0.000000287 -0.000001835 0.000001098 0.000000394 0.000000056 0.000002214 -0.000002165 -0.000000538 -0.000000320 -0.000001612 -0.000001640 0.000000653 -0.000003363 -0.000001358 0.000000478 -0.000000250 -0.000006289 -0.000005694 0.000002802 -0.000004156 -0.000002164 0.000002101 0.000000166 -0.000005199 0.000005573 384.27479999999974 AuxInfo=1/0/N:27,28,23,21,22,14,15,18,19,25,26,12,13,9,16,11,17,24,10,20,5,6,7,8,2,3,4,1/E:(4,5)(6,7)(8,9)(10,11)(23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,20.3,22.1,23.1,24.1/rA:52SOOOOO1O1O1CCC3CCC3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;;s1;s1;;s2s9;s9;;s3s12;s11;s11;s12;s3;s14s17;s15s17;s5s6s10;s16;s16;s2;s4;s21s24;s22s24;s23;s1;s9;s9;s10;s12;s12;s13;s13;s14;s15;s18;s19;s21;s22;s23;s23;s25;s26;s27;s27;s27;s5;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000208901 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C20H24O7S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 384.27479999999974 0 1 AuxInfo=1/0/N:27,28,23,21,22,14,15,18,19,25,26,12,13,9,16,11,17,24,10,20,5,6,7,8,2,3,4,1/E:(4,5)(6,7)(8,9)(10,11)(23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,20.3,22.1,23.1,24.1/rA:52SOOOOO1O1O1CCC3CCC3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;;s1;s1;;s2s9;s9;;s3s12;s11;s11;s12;s3;s14s17;s15s17;s5s6s10;s16;s16;s2;s4;s21s24;s22s24;s23;s1;s9;s9;s10;s12;s12;s13;s13;s14;s15;s18;s19;s21;s22;s23;s23;s25;s26;s27;s27;s27;s5;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20921.inp" -scrdir="/scratch/" chk=000208901-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 000208901 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 32 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000223 0.000049 0.099512 0.023959 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.023524e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2566.8190541864 336 780 336 108 108 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 52 52 52 1.00e+00 60 F C20H24O7S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 384.27479999999974 AuxInfo=1/0/N:27,28,23,21,22,14,15,18,19,25,26,12,13,9,16,11,17,24,10,20,5,6,7,8,2,3,4,1/E:(4,5)(6,7)(8,9)(10,11)(23,24)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.3,16.3,17.3,18.3,20.3,22.1,23.1,24.1/rA:52SOOOOO1O1O1CCC3CCC3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;;;s1;s1;;s2s9;s9;;s3s12;s11;s11;s12;s3;s14s17;s15s17;s5s6s10;s16;s16;s2;s4;s21s24;s22s24;s23;s1;s9;s9;s10;s12;s12;s13;s13;s14;s15;s18;s19;s21;s22;s23;s23;s25;s26;s27;s27;s27;s5;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2114893 0.0529983 0.0458388 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 122924 LenC2= 17341 LenP2D= 51154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 6.88D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 293 293 293 293 293 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1698.40200815689 -1698.63538812018 -0.233379963288 -1695.33689276299 3.298495357189 -1698.79513056251 -3.458237799512 -1698.44360195435 0.351528608158 -1699.19760254863 -0.754000594279 -1699.25223944899 -0.054636900361 -1699.27513970114 -0.022900252153 -1699.27737640819 -0.002236707048 -1699.27813840959 -0.000762001402 -1699.27847549075 -0.000337081155 -1699.27850317178 -0.000027681030 -1699.27855407143 -0.000050899652 -1699.27855980679 -0.000005735360 -1699.27875189351 -0.000192086718 -1699.27875735348 -0.000005459973 -1699.27874774959 0.000009603888 -1699.27875808609 -0.000010336505 -1699.27875921171 -0.000001125614 -1699.27875923906 -0.000000027354 -1699.27875924360 -0.000000004533 -1699.27875924470 -0.000000001102 -1699.27875924493 -0.000000000229 -1699.27875924482 0.000000000109 -1699.27875924 24 1.692019060016e+03 -9.120318966912e+03 3.162202093465e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361930 IEndB= 361930 NGot= 939524096 MDV= 939292039 LenX= 939292039 LenY= 939178702 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523236 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 570000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.46D-14 1.00D-09 XBig12= 1.44D+03 3.09D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.46D-14 1.00D-09 XBig12= 6.34D+02 4.57D+00. 156 vectors produced by pass 2 Test12= 2.46D-14 1.00D-09 XBig12= 5.20D+00 5.99D-01. 156 vectors produced by pass 3 Test12= 2.46D-14 1.00D-09 XBig12= 1.90D-03 6.89D-03. 111 vectors produced by pass 4 Test12= 2.46D-14 1.00D-09 XBig12= 3.16D-07 1.43D-04. 10 vectors produced by pass 5 Test12= 2.46D-14 1.00D-09 XBig12= 5.58D-11 9.15D-07. 3 vectors produced by pass 6 Test12= 2.46D-14 1.00D-09 XBig12= 1.05D-14 2.83D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 748 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 300.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 349.551 -28.586 327.332 11.096 12.605 224.668 581.063 -28.319 725.459 69.998 -3.564 533.800 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7483.100S 2017-11-13T01:00:57.000+01:00 -88.29305 -18.81780 -18.79910 -18.79355 -18.78483 -18.78476 -18.77617 -18.76654 -10.04126 -9.97252 -9.96858 -9.96433 -9.96346 -9.96074 -9.94006 -9.93188 -9.91963 -9.91927 -9.91874 -9.91758 -9.91299 -9.90921 -9.90906 -9.90679 -9.90640 -9.90122 -9.90051 -9.88304 -7.88512 -5.90535 -5.90342 -5.90149 -1.02383 -0.98444 -0.96904 -0.94795 -0.93549 -0.93448 -0.89277 -0.78835 -0.77782 -0.73520 -0.72793 -0.72022 -0.68913 -0.68438 -0.67687 -0.66440 -0.65128 -0.60910 -0.59815 -0.58151 -0.56372 -0.55787 -0.54881 -0.53346 -0.52751 -0.51918 -0.48573 -0.47821 -0.46660 -0.45415 -0.45084 -0.43974 -0.43835 -0.43354 -0.43000 -0.42238 -0.41811 -0.41721 -0.41094 -0.40271 -0.40145 -0.40065 -0.39171 -0.38987 -0.38537 -0.37770 -0.37637 -0.36784 -0.36260 -0.35503 -0.35429 -0.34359 -0.33909 -0.33403 -0.33021 -0.32512 -0.31795 -0.31540 -0.31336 -0.30840 -0.30271 -0.28824 -0.28380 -0.28038 -0.27234 -0.26812 -0.26352 -0.26035 -0.25345 -0.24336 -0.24026 -0.23795 -0.22617 -0.21751 -0.21066 -0.19129 -0.14911 -0.06247 -0.06180 -0.04927 -0.03933 -0.03720 -0.02487 -0.01185 0.01502 0.02863 0.04915 0.05988 0.07448 0.08059 0.08560 0.09102 0.09494 0.09602 0.09608 0.09964 0.11118 0.12237 0.12571 0.13361 0.13673 0.13877 0.14023 0.14137 0.14554 0.14766 0.14827 0.15141 0.15409 0.16070 0.16273 0.16488 0.16759 0.17463 0.17904 0.17977 0.18248 0.18566 0.18903 0.19055 0.20222 0.20315 0.21054 0.21740 0.21949 0.22303 0.22882 0.23112 0.23974 0.24554 0.25808 0.26123 0.27033 0.27211 0.27547 0.28595 0.29079 0.29584 0.29963 0.30615 0.30887 0.31387 0.31666 0.32233 0.32789 0.32917 0.33034 0.33682 0.33812 0.34394 0.34758 0.35333 0.36036 0.36812 0.37047 0.37416 0.37776 0.37966 0.38822 0.38954 0.40036 0.40266 0.40572 0.40915 0.41492 0.41760 0.41849 0.42446 0.43605 0.44180 0.44600 0.44636 0.45398 0.45819 0.46280 0.47895 0.48681 0.49442 0.50387 0.50833 0.51498 0.51935 0.52781 0.53885 0.54266 0.56460 0.57021 0.58843 0.58989 0.59657 0.60650 0.62362 0.62947 0.63478 0.64479 0.65259 0.65408 0.66340 0.66980 0.67588 0.69515 0.69598 0.70517 0.71011 0.72353 0.72618 0.73983 0.75057 0.76583 0.77515 0.78916 0.80427 0.81257 0.81361 0.81615 0.83142 0.84259 0.85880 0.87062 0.88085 0.89213 0.89506 0.90975 0.91127 0.92377 0.92851 0.93291 0.93984 0.95651 0.96920 0.97430 0.97941 0.99471 1.00405 1.00974 1.01252 1.03029 1.03473 1.03931 1.04961 1.05250 1.05802 1.07728 1.09052 1.09212 1.09664 1.10572 1.11536 1.11889 1.13324 1.15797 1.17578 1.18865 1.20998 1.22330 1.24262 1.27152 1.27632 1.32012 1.32174 1.35180 1.38393 1.40443 1.40826 1.45931 1.47593 1.50132 1.57917 1.70460 1.72126 1.77211 1.80694 5.04923 5.05550 5.09139 7.22367 22.29113 22.30201 22.40902 22.49266 22.49830 22.51336 22.53720 22.54129 22.56494 22.57912 22.58708 22.61759 22.62768 22.64061 22.66081 22.68577 22.69026 22.71843 22.76635 22.79002 41.38120 41.40743 41.44848 41.52625 41.53475 41.55188 41.56747 191.43935 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 S O O O O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 1.005181 -0.276107 -0.287541 -0.404564 -0.425298 -0.212085 -0.509406 -0.506994 -0.632018 -0.018732 0.484227 -0.578359 -0.276241 -0.345503 -0.439084 0.478623 0.371531 -0.391988 -0.350619 0.137409 -0.409815 -0.333083 -0.216113 0.304517 -0.322953 -0.334682 -0.685140 -0.743600 0.239261 0.239566 0.233419 0.239085 0.208439 0.222219 0.216083 0.261975 0.232717 0.243537 0.245040 0.235344 0.271525 0.225531 0.188114 0.255031 0.253745 0.233343 0.226470 0.206795 0.380393 0.289396 0.282585 0.288826 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O O O O O O O C C C C C C C C C C C C C C C C C C C C 1.005181 -0.276107 -0.287541 -0.404564 -0.044905 -0.212085 -0.509406 -0.506994 -0.153191 0.214686 0.484227 -0.130835 0.162062 -0.083528 -0.206366 0.478623 0.371531 -0.148451 -0.105579 0.137409 -0.174471 -0.061558 0.197531 0.304517 -0.067922 -0.080937 -0.018533 0.117207 0.00000 8.33510043e-01 7.09060385e-01 2.54223607e-01 3.49551000e+02 -2.85855146e+01 3.27332225e+02 1.10959678e+01 1.26053279e+01 2.24667998e+02 -6.2436 -4.1937 -0.0013 -0.0011 -0.0006 0.4096 3.4840 6.8038 13.5151 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.5316 6.6886 12.8062 16.1562 27.4695 31.3118 36.7257 42.1454 46.4247 55.8566 63.5025 84.2119 101.4693 117.9388 120.9466 136.3548 145.8079 154.5565 164.0290 174.6949 188.0522 199.1194 226.3478 241.2245 249.2610 283.5860 286.8065 302.4055 320.4163 327.6434 347.1488 360.0618 383.5814 406.1818 412.5702 418.6102 423.6591 437.0746 451.5672 476.8878 496.2682 514.1032 551.6950 572.6300 579.9396 597.5448 616.9583 629.7433 634.0703 670.0764 708.4232 724.7550 737.3233 753.1736 794.5630 810.1058 814.5114 820.1286 822.8690 826.3796 831.2213 835.1513 860.4815 885.9497 892.0501 899.6478 913.7596 939.4018 964.0804 965.4106 972.7245 982.1301 983.3757 999.8289 1003.1274 1006.7436 1007.9745 1025.5247 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