Gaussian 09 GINC-KIMIK2025 CBGUSER 000223574 EM64L-G09RevD.01 3-Dec-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 320.27719999999977 0 1 AuxInfo=1/0/N:11,12,13,9,10,24,22,23,20,21,14,15,16,17,7,8,18,19,6,5,3,4,2,1/E:(1,2,3)(4,5)(7,8)(9,10)(11,12)(13,14)(21,22)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,21.1,22.1/rA:50SOO1O1CCCC3CCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s5;s5;s5;s6;s6;s6;s8;s8;s14;s15;s2s16s17;s1;s19;s19;s20;s21;s22s23;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28438.inp" -scrdir="/scratch/" chk=000223574.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 000223574 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 32 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 1 1 31.9720718 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 19 19 20 20 21 21 22 22 23 23 24 2 3 4 19 18 7 8 9 10 7 11 12 13 25 26 14 15 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 42 17 43 18 44 18 45 20 21 22 46 23 47 24 48 24 49 50 1.7117 1.4396 1.4354 1.7169 1.3808 1.5535 1.5301 1.5519 1.5373 1.5545 1.5501 1.5419 1.5354 1.1085 1.1095 1.4092 1.4022 1.0938 1.0958 1.0937 1.0948 1.0959 1.0989 1.0937 1.0934 1.0944 1.0932 1.0944 1.0973 1.0941 1.0954 1.0954 1.3923 1.0913 1.3982 1.0905 1.4037 1.0866 1.3973 1.0933 1.4 1.3999 1.3974 1.0963 1.3975 1.0961 1.3996 1.0895 1.3995 1.0895 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 7 7 7 8 8 9 7 7 7 11 11 12 5 5 5 6 6 25 5 5 14 5 5 5 27 27 28 5 5 5 30 30 31 6 6 6 33 33 34 6 6 6 36 36 37 6 6 6 39 39 40 8 8 16 8 8 17 14 14 18 15 15 18 2 2 16 1 1 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 3 4 19 4 19 19 18 8 9 10 9 10 10 11 12 13 12 13 13 6 25 26 25 26 26 14 15 15 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 16 42 42 17 43 43 18 44 44 18 45 45 16 17 17 20 21 21 22 46 46 23 47 47 24 48 48 24 49 49 23 50 50 106.4914 106.3066 97.3866 120.7032 111.4637 111.5399 120.8979 111.7621 107.6771 110.7282 106.2722 112.5785 107.5078 106.9173 111.3689 112.7087 107.9186 108.4602 109.2911 120.5154 107.5821 107.536 107.4289 107.7477 105.0216 119.1291 122.3164 118.5152 112.0489 110.8631 111.5536 107.0656 107.617 107.4547 111.9682 110.8271 111.4739 107.0832 108.2651 106.9876 111.569 111.6497 111.1295 107.8519 107.1011 107.3102 111.7663 111.2308 111.2997 107.5477 107.6611 107.1105 111.4685 111.6448 111.7758 107.4784 107.2595 106.9499 121.4041 119.5564 119.0394 121.4105 120.5853 118.0041 118.3599 121.7819 119.8581 118.3897 120.2921 121.3169 115.3219 122.6728 121.9179 119.8622 119.8858 120.2518 119.866 120.2198 119.9131 119.8609 120.2424 119.8956 119.8758 119.9913 120.133 119.8795 119.9834 120.1371 120.2659 119.8659 119.8682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 19 2 2 3 3 4 4 1 1 8 8 8 9 9 9 10 10 10 7 7 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 7 11 11 11 13 13 13 7 7 7 11 11 11 12 12 12 5 5 15 15 5 5 14 14 8 8 42 42 8 8 43 43 14 14 44 44 15 15 45 45 1 1 21 21 1 1 20 20 19 19 46 46 19 19 47 47 20 20 48 48 21 21 49 49 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 2 2 2 19 19 19 19 19 19 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 18 18 18 20 21 20 21 20 21 16 17 6 25 26 6 25 26 6 25 26 14 15 14 15 14 15 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 5 25 26 5 25 26 5 25 26 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 16 42 16 42 17 43 17 43 18 44 18 44 18 45 18 45 2 17 2 17 2 16 2 16 22 46 22 46 23 47 23 47 24 48 24 48 24 49 24 49 23 50 23 50 22 50 22 50 61.095 -68.803 176.1308 90.9515 -88.9071 -158.0374 22.104 -19.876 160.2654 141.1402 -42.2016 68.4645 -168.0666 -55.4065 -175.1837 -51.7149 60.9452 -57.9125 65.5564 178.2165 48.3893 -133.9267 -68.8123 108.8718 173.7503 -8.5657 -57.2416 -176.7929 63.493 62.652 -56.8993 -176.6133 -176.5857 63.863 -55.851 -175.6012 -56.1059 62.9428 58.4773 177.9726 -62.9788 -58.2261 61.2693 -179.6821 -165.8847 70.5735 -42.1141 76.4487 -47.0931 -159.7807 -46.8024 -170.3442 76.9682 62.6209 -58.1474 -177.9227 -177.4707 61.761 -58.0143 -59.1774 -179.9457 60.279 50.9649 171.1905 -69.4528 -66.0947 54.1309 173.4876 176.1456 -63.6288 55.7279 -174.587 -54.3694 65.3849 -56.4061 63.8115 -176.4343 61.013 -178.7694 -59.0152 177.9141 -2.1794 0.1415 -179.952 -178.2319 1.835 -0.5343 179.5326 0.1311 179.9874 -179.7758 0.0805 0.6354 -178.9619 -179.4299 0.9729 176.6614 -0.0245 -3.1977 -179.8837 -176.7924 -0.3514 2.8005 179.2415 -179.9026 0.4773 -0.0445 -179.6646 179.9008 -0.4764 0.0427 179.6656 0.0973 -179.9509 179.7185 -0.3297 -0.0937 179.9705 -179.7179 0.3464 -0.1491 179.8839 179.8992 -0.0678 0.1473 -179.8857 -179.9171 0.05 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 280 300 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 50 50 50 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= 20100 NPrTT= 100262 LenC2= 16264 LenP2D= 49500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 4.96D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00230 0.00233 0.00295 0.00336 0.00446 0.00653 0.00752 0.00857 0.00913 0.01390 0.01684 0.01843 0.02034 0.02069 0.02078 0.02095 0.02097 0.02101 0.02103 0.02105 0.02108 0.02108 0.02111 0.02112 0.02117 0.02143 0.02150 0.02270 0.03275 0.04244 0.04500 0.04970 0.05248 0.05282 0.05312 0.05332 0.05397 0.05412 0.05451 0.05466 0.05532 0.05548 0.05569 0.05647 0.06231 0.06398 0.06931 0.10168 0.11193 0.13370 0.13514 0.14512 0.14844 0.15035 0.15481 0.15608 0.15880 0.15938 0.15966 0.15995 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16011 0.16018 0.16026 0.16045 0.16100 0.16119 0.16195 0.16360 0.18428 0.19209 0.20460 0.21971 0.22007 0.22057 0.22903 0.23394 0.24372 0.24539 0.25055 0.25143 0.26111 0.27507 0.27653 0.27849 0.28151 0.28609 0.28858 0.29011 0.29024 0.31127 0.32747 0.32807 0.32905 0.33826 0.33985 0.34097 0.34122 0.34155 0.34190 0.34225 0.34272 0.34314 0.34323 0.34350 0.34362 0.34388 0.34408 0.34422 0.34456 0.34499 0.34661 0.34778 0.34871 0.34876 0.34898 0.35193 0.38412 0.41412 0.41686 0.41905 0.42104 0.44480 0.45135 0.45420 0.45649 0.45722 0.45820 0.46265 0.46900 0.49586 0.61289 1.01689 RFO step: Lambda=-6.39498458D-08. 1 2 0.00103990 0.00000048 0.00000018 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 3.86443 3.07748 3.07798 3.55019 2.60965 2.97775 2.92267 2.96285 2.92866 2.97028 2.94382 2.93937 2.93043 2.09907 2.09498 2.69767 2.68933 2.08790 2.08826 2.09038 2.09020 2.08727 2.08580 2.09090 2.09198 2.09060 2.09188 2.09156 2.08301 2.09190 2.08835 2.08674 2.65184 2.07034 2.65865 2.06646 2.69332 2.06875 2.68860 2.06888 2.65346 2.65376 2.67205 2.06823 2.67192 2.06795 2.67409 2.06887 2.67435 2.06884 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2.08827 2.09040 2.09021 2.08729 2.08577 2.09092 2.09199 2.09062 2.09188 2.09157 2.08303 2.09192 2.08836 2.08677 2.65178 2.07035 2.65863 2.06644 2.69342 2.06879 2.68871 2.06890 2.65349 2.65373 2.67204 2.06822 2.67194 2.06795 2.67411 2.06887 2.67435 2.06885 2.06984 1.90392 1.92015 1.67300 2.09942 1.91137 1.90810 2.01439 1.95743 1.85331 1.95385 1.86446 1.96142 1.86511 1.85311 1.95347 1.97754 1.87444 1.89053 1.91010 2.14762 1.85658 1.86563 1.86487 1.86867 1.83932 2.09335 2.13703 2.05167 1.94928 1.93322 1.92098 1.88269 1.88451 1.89135 1.93612 1.91440 1.96898 1.87702 1.88403 1.88014 1.93779 1.93904 1.93346 1.88477 1.88378 1.88282 1.93614 1.91953 1.96418 1.87993 1.88490 1.87616 1.91687 1.94755 1.95654 1.88405 1.87951 1.87646 2.12444 2.08996 2.06877 2.12249 2.09218 2.06852 2.09028 2.12120 2.07167 2.09218 2.11876 2.07222 2.09711 2.10094 2.08457 2.05649 2.05776 2.16893 2.04866 2.10555 2.12883 2.04849 2.10714 2.12742 2.09752 2.08701 2.09865 2.09764 2.08706 2.09848 2.10511 2.08906 2.08900 1.16323 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3.13872 -3.12778 0.01471 -0.00695 3.13949 3.13562 -0.00112 0.00595 -3.14049 -3.13655 0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000010 0.004417 0.001040 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.059509e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 2 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 19 19 20 20 21 21 22 22 23 23 24 2 3 4 19 18 7 8 9 10 7 11 12 13 25 26 14 15 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 42 17 43 18 44 18 45 20 21 22 46 23 47 24 48 24 49 50 2.045 1.6285 1.6288 1.8787 1.381 1.5758 1.5466 1.5679 1.5498 1.5718 1.5578 1.5554 1.5507 1.1108 1.1086 1.4275 1.4231 1.1049 1.1051 1.1062 1.1061 1.1045 1.1038 1.1065 1.107 1.1063 1.107 1.1068 1.1023 1.107 1.1051 1.1043 1.4033 1.0956 1.4069 1.0935 1.4252 1.0947 1.4227 1.0948 1.4041 1.4043 1.414 1.0945 1.4139 1.0943 1.4151 1.0948 1.4152 1.0948 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 7 7 7 8 8 9 7 7 7 11 11 12 5 5 5 6 6 25 5 5 14 5 5 5 27 27 28 5 5 5 30 30 31 6 6 6 33 33 34 6 6 6 36 36 37 6 6 6 39 39 40 8 8 16 8 8 17 14 14 18 15 15 18 2 2 16 1 1 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 3 4 19 4 19 19 18 8 9 10 9 10 10 11 12 13 12 13 13 6 25 26 25 26 26 14 15 15 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 16 42 42 17 43 43 18 44 44 18 45 45 16 17 17 20 21 21 22 46 46 23 47 47 24 48 48 24 49 49 23 50 50 109.0732 110.0131 95.8659 120.292 109.5112 109.3328 115.3979 112.1599 106.1867 111.9502 106.8193 112.3779 106.8617 106.1794 111.9207 113.3107 107.3945 108.3163 109.4411 123.046 106.3721 106.8951 106.8535 107.0691 105.3817 119.9443 122.4369 117.5527 111.6834 110.7624 110.0626 107.8719 107.9777 108.3683 110.9322 109.6881 112.8147 107.5438 107.946 107.7244 111.0226 111.0998 110.7792 107.9904 107.9344 107.8789 110.9318 109.9839 112.5335 107.7138 107.997 107.4985 109.8256 111.5867 112.1039 107.9493 107.6888 107.512 121.7217 119.7464 118.5313 121.6092 119.8741 118.5167 119.7599 121.5349 118.7031 119.8697 121.3956 118.7329 120.1533 120.3696 119.4444 117.8325 117.8953 124.2719 117.3786 120.6407 121.9728 117.3686 120.7299 121.8937 120.1793 119.5769 120.2438 120.1859 119.5799 120.2342 120.6145 119.6934 119.6915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 19 2 2 3 3 4 4 1 1 8 8 8 9 9 9 10 10 10 7 7 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 7 11 11 11 13 13 13 7 7 7 11 11 11 12 12 12 5 5 15 15 5 5 14 14 8 8 42 42 8 8 43 43 14 14 44 44 15 15 45 45 1 1 21 21 1 1 20 20 19 19 46 46 19 19 47 47 20 20 48 48 21 21 49 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 2 2 2 19 19 19 19 19 19 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 18 18 18 20 21 20 21 20 21 16 17 6 25 26 6 25 26 6 25 26 14 15 14 15 14 15 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 5 25 26 5 25 26 5 25 26 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 16 42 16 42 17 43 17 43 18 44 18 44 18 45 18 45 2 17 2 17 2 16 2 16 22 46 22 46 23 47 23 47 24 48 24 48 24 49 24 49 23 50 23 50 22 50 22 66.6228 -67.3201 179.6255 92.9316 -87.2728 -154.43 25.3655 -20.6866 159.109 92.4833 -89.606 71.963 -164.559 -52.3392 -171.7064 -48.2284 63.9914 -55.4349 68.0432 -179.7371 52.3302 -130.7008 -63.6185 113.3505 179.4992 -3.5319 -55.9625 -176.2233 63.9593 63.9093 -56.3515 -176.1689 -175.6122 64.127 -55.6904 -168.4525 -49.7906 70.2958 64.2667 -177.0714 -56.985 -52.5903 66.0715 -173.842 -163.084 73.656 -38.8599 80.0251 -43.2349 -155.7507 -44.3121 -167.5721 79.9121 64.5895 -55.6061 -175.4988 -175.5269 64.2775 -55.6152 -57.4208 -177.6163 62.4909 54.524 173.5842 -66.5963 -61.6324 57.4278 177.2473 -179.0072 -59.947 59.8725 -175.0876 -55.4213 65.2403 -57.5556 62.1108 -177.2277 59.2386 178.9049 -60.4336 177.725 -1.9747 0.6103 -179.0895 -177.7408 2.1575 -0.7032 179.1952 0.8916 -179.6372 -179.4051 0.0661 -0.7087 179.7883 179.3916 -0.1114 175.6232 -2.3069 -3.8629 178.207 -175.7072 2.2183 3.809 -178.2655 179.5686 0.5752 -0.2128 -179.2061 -179.6219 -0.6209 0.1594 179.1603 0.323 -179.7302 179.302 -0.7512 -0.2161 179.8374 -179.2046 0.8489 -0.3962 179.883 179.6573 -0.0635 0.3408 -179.9383 -179.7129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 320.27719999999977 AuxInfo=1/0/N:11,12,13,9,10,24,22,23,20,21,14,15,16,17,7,8,18,19,6,5,3,4,2,1/E:(1,2,3)(4,5)(7,8)(9,10)(11,12)(13,14)(21,22)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,21.1,22.1/rA:50SOO1O1CCCC3CCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s5;s5;s5;s6;s6;s6;s8;s8;s14;s15;s2s16s17;s1;s19;s19;s20;s21;s22s23;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.711737 0.000000 1.439590 2.530118 0.000000 1.435431 2.523944 2.498617 0.000000 6.816664 5.699878 6.817747 6.902384 0.000000 8.092798 6.669442 8.045237 8.548884 2.698542 0.000000 7.765905 6.417575 7.852703 7.965561 1.553473 1.554496 0.000000 5.322083 4.171202 5.395063 5.494519 1.530124 3.299148 2.552865 0.000000 7.265078 6.283380 7.433320 7.039808 1.551867 3.980533 2.507119 2.465821 0.000000 7.399584 6.493968 7.108752 7.559899 1.537306 3.185784 2.543049 2.551645 2.491387 0.000000 9.065584 7.507880 9.167491 9.527241 3.955829 1.550110 2.494325 4.507421 4.967652 4.638576 0.000000 9.047010 7.763154 8.787749 9.542219 3.375193 1.541866 2.557436 4.242192 4.640385 3.138935 2.500174 0.000000 6.994374 5.560467 6.886758 7.646484 3.134065 1.535377 2.572280 3.007058 4.592719 3.618228 2.503489 2.509766 0.000000 5.022229 3.628261 5.446623 5.144621 2.535040 3.737993 3.005606 1.409216 3.071877 3.857432 4.549338 5.014279 3.345369 0.000000 4.531387 3.687878 4.306208 4.847655 2.569359 4.184886 3.743416 1.402239 3.483467 2.886068 5.532416 4.850709 3.545834 2.416376 0.000000 3.853598 2.352638 4.492058 4.069473 3.829467 4.848746 4.342862 2.443160 4.324813 4.993002 5.579090 6.129455 4.101812 1.392278 2.804453 0.000000 3.172686 2.437611 2.978446 3.680486 3.857041 5.205439 4.891933 2.442275 4.636839 4.281482 6.415626 5.994833 4.266081 2.804048 1.398167 2.448798 0.000000 2.695187 1.380788 3.119925 3.177328 4.322809 5.465121 5.109633 2.793536 4.953062 5.138176 6.416482 6.534964 4.489945 2.401136 2.401029 1.403697 1.397257 0.000000 1.716861 2.575520 2.613196 2.611074 8.220203 9.173090 8.989686 6.693424 8.727544 8.893596 9.975189 10.209125 7.956487 6.180956 6.013802 4.859190 4.635311 3.912253 0.000000 2.702044 3.370754 3.864410 2.976061 8.947914 9.961849 9.666334 7.439427 9.286906 9.773979 10.645668 11.112681 8.828141 6.728215 6.942276 5.359971 5.624734 4.691716 1.399965 0.000000 2.702293 3.349103 2.984169 3.867613 8.860585 9.512120 9.546016 7.344109 9.559331 9.419494 10.296345 10.460188 8.163398 6.926290 6.567697 5.648373 5.187990 4.629467 1.399883 2.427810 0.000000 4.000054 4.546365 5.010743 4.362439 10.174752 10.986085 10.789072 8.662682 10.562517 11.028534 11.562661 12.164698 9.793935 7.881515 8.198128 6.492045 6.872123 5.903267 2.420953 1.397401 2.801097 0.000000 4.000285 4.530386 4.368192 5.013155 10.098127 10.580125 10.681492 8.581049 10.802846 10.715780 11.241978 11.571868 9.199425 8.051287 7.883593 6.732121 6.519637 5.853985 2.420924 2.801009 1.397521 2.427291 0.000000 4.508563 5.022015 5.211261 5.209969 10.696877 11.268738 11.254870 9.172667 11.257735 11.455123 11.838826 12.374348 9.960655 8.476351 8.610628 7.099445 7.254114 6.398506 2.791705 2.420737 2.420797 1.399577 1.399475 0.000000 8.768186 7.465785 8.841914 8.882689 2.163862 2.162723 1.108467 3.479137 2.633283 2.800559 2.781868 2.665853 3.496353 3.978017 4.634668 5.351335 5.865918 6.139754 10.037947 10.689214 10.627076 11.830877 11.774841 12.332818 0.000000 7.618382 6.170919 7.904423 7.754078 2.163988 2.167683 1.109478 2.731096 2.711263 3.484410 2.546409 3.471366 2.936832 2.627817 4.082601 3.924048 5.031208 4.943524 8.733720 9.272805 9.362806 10.349114 10.429868 10.883190 1.759868 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1.789047 0.000000 7.280180 5.512077 7.487789 7.893488 2.998193 2.216485 2.931262 2.836766 4.560157 3.103802 3.505320 2.808412 1.104255 3.648543 2.938958 4.363412 3.784143 4.411216 8.381179 9.101733 8.726967 10.118620 9.785411 10.426454 3.842195 3.507125 5.010493 5.071080 5.095979 3.898740 3.770391 2.392092 3.791570 4.383378 3.796450 3.833626 3.149520 2.633067 1.785398 1.781865 0.000000 5.740934 4.581543 6.451763 5.447080 2.770839 3.861058 2.867200 2.188638 2.976841 4.283433 4.295539 5.266385 3.913865 1.095574 3.436657 2.153641 3.917158 3.431774 7.165057 7.487674 8.117402 8.746035 9.285168 9.561007 3.659004 2.118278 2.382638 3.492716 3.897695 4.725496 4.924802 4.717929 3.735699 4.693685 5.255934 5.645498 6.044810 5.506498 4.908660 3.244541 4.163123 0.000000 5.707728 4.583369 5.364680 6.434856 2.820376 4.478381 4.077926 2.184351 3.837575 2.504392 5.927682 4.926527 3.926457 3.436283 1.093522 3.917917 2.155026 3.431139 7.142695 8.157622 7.403723 9.322918 8.676995 9.549286 4.835407 4.631995 4.546707 3.629470 4.577336 2.293714 3.584813 2.256900 6.076767 6.547476 6.530654 5.646164 5.635061 4.271352 4.774859 4.073519 2.997533 4.352896 0.000000 3.746065 2.655999 4.903318 3.461696 4.759931 5.744183 5.126419 3.470538 5.080418 6.034615 6.159603 7.179540 5.162206 2.185095 3.919050 1.094737 3.443825 2.174507 4.877590 5.036749 5.954964 6.268206 7.019788 7.150173 6.060550 4.477002 4.576444 5.184583 6.134697 6.242836 6.915993 6.227950 5.415467 6.797416 6.900432 7.783575 7.783761 7.309315 5.968218 4.203490 5.241709 2.499323 5.012313 0.000000 3.695810 2.658280 3.355030 4.866501 4.788569 6.173107 5.886215 3.467406 5.626532 4.938204 7.385155 6.933789 5.169871 3.916307 2.186951 3.444518 1.094802 2.172643 4.844850 5.984014 4.942322 7.047635 6.196094 7.134140 6.832083 6.077599 5.990460 5.278190 6.586169 4.687567 6.039105 4.656446 7.224183 8.181892 7.909199 7.783034 7.469694 6.432818 5.856973 4.867623 4.375531 5.011657 2.499433 4.335759 0.000000 2.928901 3.751183 4.401661 2.661493 8.951450 10.071233 9.566160 7.487041 9.160503 9.965393 10.511725 11.433120 9.176805 6.508695 7.265686 5.144544 6.077930 4.863613 2.176217 1.094458 3.463571 2.199113 3.940646 3.456298 10.518756 8.985094 8.717161 8.901428 10.253252 9.872235 10.974099 10.039156 9.715171 11.237718 11.103960 12.153289 11.934813 11.416808 9.787366 8.213687 9.051622 6.967905 8.191952 4.511891 6.232295 0.000000 2.932181 3.636161 2.709311 4.427990 8.855143 10.143052 9.854739 7.371627 9.407419 9.226801 11.087585 11.096604 8.979159 7.169373 6.377607 5.991932 5.003594 4.748365 2.177184 3.464043 1.094311 3.940696 2.198105 3.455786 10.852499 9.748259 9.475691 8.918223 10.461852 8.882650 10.328891 9.004387 10.646470 11.952935 11.550685 11.981974 11.527529 10.699602 9.495239 8.374261 8.381802 8.111398 6.824937 6.169089 4.349457 4.349968 0.000000 4.995985 5.615361 6.206181 5.116809 11.174078 11.990076 11.698433 9.668701 11.541464 12.121112 12.350677 13.331210 10.921653 8.736402 9.318188 7.341096 8.026407 6.907694 3.405299 2.173964 3.941567 1.094796 3.450033 2.182109 12.707622 11.130361 11.127219 11.318548 12.640738 12.065307 13.158509 12.050605 11.526010 13.167158 12.792472 14.139056 13.692385 13.328993 11.351695 9.951448 10.811111 9.218686 10.180930 6.719394 7.983680 2.534042 5.035470 0.000000 4.996981 5.536861 5.144575 6.221649 11.094498 12.047417 11.932995 9.577048 11.736417 11.518500 12.841586 13.040354 10.752735 9.237141 8.640568 7.956123 7.243819 6.824625 3.405314 3.941382 2.173926 3.449936 1.094784 2.182125 12.982751 11.752876 11.729345 11.329882 12.808486 11.266996 12.622416 11.199708 12.318725 13.780037 13.179078 13.988875 13.335247 12.716466 11.097169 10.081309 10.253193 10.109101 9.113773 7.926632 6.615696 5.035415 2.532661 4.353554 0.000000 5.745155 6.297577 6.472448 6.467653 12.081311 12.854706 12.724227 10.535272 12.637620 12.774870 13.392975 14.034743 11.604608 9.874799 9.872386 8.489205 8.481860 7.678477 3.866489 3.441819 3.441911 2.176617 2.176723 1.095310 13.784251 12.337501 12.418255 12.339803 13.740447 12.645370 13.861661 12.536112 12.696072 14.309633 13.728731 14.948326 14.309848 13.889848 11.925999 10.762259 11.320781 10.559056 10.550201 8.134394 8.122426 4.362444 4.361650 2.509071 2.509016 0.000000 0.5314367 0.0792354 0.0763036 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= 284 285 285 285 285 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 20100 NPrTT= 100262 LenC2= 15868 LenP2D= 47963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 5.54D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 282 282 282 282 282 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1398.96539472635 -1399.24198326612 -0.276588539771 -1399.43102266414 -0.189039398017 -1398.38871014398 1.042312520156 -1399.69060486796 -1.301894723979 -1399.78712541589 -0.096520547935 -1399.79537583285 -0.008250416954 -1399.79675429379 -0.001378460940 -1399.79696187083 -0.000207577040 -1399.79700903930 -0.000047168474 -1399.79719313940 -0.000184100094 -1399.79720166860 -0.000008529199 -1399.79719820185 0.000003466748 -1399.79720262582 -0.000004423968 -1399.79720279437 -0.000000168553 -1399.79720279711 -0.000000002740 -1399.79720279756 -0.000000000456 -1399.79720279763 -0.000000000064 -1399.79720279765 -0.000000000020 -1399.79720280 19 1.395949572236e+03 -7.751777882016e+03 2.719033589117e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292250 IEndB= 292250 NGot= 939524096 MDV= 939338787 LenX= 939338787 LenY= 939248346 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. 8.70022380e-01 1.12964741e+00 7.76899669e-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 16 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 1 1 0.016050502 0.088140055 0.067507535 -0.004351726 0.040726110 0.033309189 -0.025866419 0.029839587 -0.189973662 0.000414304 -0.186080388 0.070151724 -0.003317724 -0.003981366 -0.000200816 -0.003422355 0.004009621 0.002905835 -0.002080756 -0.000782893 0.006188675 -0.008002925 -0.001500178 -0.000335792 -0.000034050 -0.002236295 -0.000187038 0.001553773 0.002061861 -0.003343318 0.000977799 -0.000600305 -0.002827323 0.001811513 0.000419923 -0.004578861 0.003411675 0.000122395 -0.000925920 -0.003892108 -0.000701336 0.005130669 -0.002195353 -0.003222180 -0.005388695 0.000763356 -0.001749868 0.000849163 0.000936105 -0.000411119 -0.010379368 -0.012296864 -0.000921075 0.003290755 0.050888336 0.031529412 0.019761586 -0.007046435 -0.014455940 0.008875901 -0.009979565 0.005160261 -0.014050437 0.004152582 -0.002271217 0.005583094 0.002683419 0.005633347 -0.003992084 0.009076876 0.005988601 0.003867964 -0.001446296 -0.000879951 -0.000243518 -0.000944696 0.000569481 -0.000524232 0.002336406 0.001256380 0.007262596 0.003833556 -0.004036612 -0.003575540 -0.008817880 -0.000458385 -0.000575412 0.002915199 -0.005818379 -0.002671215 -0.005930274 -0.000647244 0.001619362 0.003581284 -0.002595554 -0.003165432 0.005704153 -0.001546607 0.006274578 -0.007845480 -0.003835975 0.002577962 -0.000592068 0.007394456 -0.003466923 -0.007716691 -0.003568502 0.002672468 -0.000236758 0.008357462 -0.000280881 -0.002225682 0.002258957 -0.002218627 -0.003113558 0.008305823 -0.001544411 0.003696349 -0.000267511 0.004044393 0.001974925 -0.001850767 -0.003933046 -0.000035876 -0.000072833 0.002557469 -0.001360032 0.000434192 -0.001521495 0.003221949 0.000635057 0.003674921 0.000299262 0.000453161 0.001263362 -0.000932646 0.000012239 -0.001318675 -0.000619976 -0.001290306 0.000264236 0.001183775 -0.001446584 0.002716114 0.000570572 0.002537293 -0.001997596 0.002266523 0.001383694 0.000870764 0.189973662 0.025683446 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1399.89006453223 -1399.89009619146 -0.000031659237 -1399.89008135382 0.000014837645 -1399.89009625866 -0.000014904842 -1399.89009706085 -0.000000802185 -1399.89009707149 -0.000000010640 -1399.89009707999 -0.000000008502 -1399.89009708396 -0.000000003974 -1399.89009708401 -0.000000000050 -1399.89009708405 -0.000000000042 -1399.89009708411 -0.000000000055 -1399.89009708 11 1.393613617546e+03 -7.576852804840e+03 2.633649737817e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292250 IEndB= 292250 NGot= 939524096 MDV= 939338787 LenX= 939338787 LenY= 939248346 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 0.74113 1.22722 0.97936 1.00374 1.16674 0.58476 1.79792 1.79635 1.79495 0.21021 0.20975 0.20822 0.69661 0.68249 0.68692 0.58698 0.45165 0.22812 1.13269 0.85896 0.97437 0.92933 0.99481 0.97047 1.34677 0.25920 0.41047 0.50988 1.13289 0.85887 0.98469 1.01418 1.19991 1.16584 0.88273 0.48560 0.45994 0.31943 1.13289 0.85887 0.98483 1.01372 1.19648 1.09127 0.96081 0.48380 0.42124 0.36069 1.17439 0.81389 0.72230 0.54661 0.84412 0.85271 0.86425 0.03990 0.00466 -0.00066 1.17442 0.81404 0.72621 0.48173 0.85363 0.84318 0.84904 -0.03284 0.03335 -0.04201 1.17436 0.81407 0.72184 0.67559 0.89320 0.86116 0.87966 0.18614 0.05694 0.14973 1.17447 0.81381 0.75795 0.45255 0.90424 0.73287 0.91484 -0.13272 0.18415 -0.31287 1.17429 0.81420 0.72551 0.71433 0.92074 0.85562 0.91612 0.22440 0.14324 0.22526 1.17424 0.81423 0.72227 0.72722 0.91553 0.92033 0.87311 0.24856 0.22654 0.15638 1.17429 0.81423 0.72548 0.70875 0.91094 0.90686 0.87497 0.22997 0.22430 0.16015 1.17428 0.81424 0.72464 0.70683 0.88480 0.91462 0.89947 0.18609 0.22360 0.19893 1.17426 0.81422 0.72296 0.72068 0.88675 0.90077 0.91535 0.14924 0.19571 0.23878 1.17436 0.81400 0.75024 0.54765 0.92112 0.77040 0.92980 0.09066 0.24686 0.13567 1.17436 0.81400 0.74968 0.56747 0.91660 0.76721 0.93833 0.02451 0.24967 0.17464 1.17441 0.81398 0.75456 0.56811 0.92344 0.74857 0.93383 0.08528 0.22896 0.14467 1.17441 0.81397 0.75493 0.56653 0.92880 0.74791 0.92774 0.10513 0.23266 0.10974 1.17444 0.81403 0.77057 0.35003 0.77712 0.81301 0.94629 -0.04150 0.18764 -0.09888 1.17447 0.81391 0.75516 0.57376 0.78542 0.83030 0.95148 0.04690 0.15049 -0.04299 1.17440 0.81408 0.75727 0.54253 0.87265 0.80831 0.92987 0.08018 0.16337 0.10566 1.17440 0.81408 0.75751 0.53991 0.86901 0.79675 0.94482 0.06990 0.12706 0.14791 1.17443 0.81416 0.75881 0.51926 0.86220 0.79798 0.94053 0.06674 0.15088 0.11380 1.17443 0.81416 0.75888 0.51892 0.86357 0.80268 0.93441 0.07610 0.18077 0.07553 1.17444 0.81417 0.76024 0.52652 0.88490 0.80221 0.90804 0.17214 0.20343 -0.03080 0.51342 0.29378 0.51708 0.29078 0.51278 0.26860 0.51022 0.26070 0.51110 0.27745 0.51142 0.27066 0.51181 0.26545 0.51392 0.27205 0.51173 0.27619 0.51147 0.27693 0.51121 0.27651 0.51166 0.28238 0.51115 0.28118 0.51590 0.25232 0.51119 0.28481 0.51130 0.26287 0.51384 0.26674 0.51723 0.25072 0.51826 0.22685 0.51107 0.23744 0.51088 0.23760 0.50689 0.20828 0.50728 0.21030 0.51375 0.24315 0.51375 0.24322 0.51428 0.24682 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 S 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 H H 0.946871 -0.386931 -0.504076 -0.504600 0.137829 0.299250 -0.412690 0.510699 -0.713710 -0.778407 -0.729949 -0.727509 -0.718719 -0.380759 -0.376463 -0.375803 -0.361826 0.307242 -0.038888 -0.248316 -0.241335 -0.198800 -0.199454 -0.215283 0.192799 0.192135 0.218621 0.229077 0.211456 0.217919 0.222745 0.214034 0.212075 0.211595 0.212287 0.205959 0.207678 0.231776 0.203991 0.225829 0.219421 0.232047 0.254884 0.251496 0.251523 0.284833 0.282417 0.243107 0.243027 0.238894 0.00000 -1.33541699e-02 1.34789508e+00 1.64681797e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0339 3.4260 0.4186 3.4516 -112.0859 -165.6386 -145.0573 19.2109 3.7441 -1.1685 28.8413 -24.7113 -4.1300 19.2109 3.7441 -1.1685 218.9487 92.0686 -19.8162 -35.0991 100.1768 15.3326 24.7620 32.5975 -13.1919 -4.1846 -14480.5112 -1874.8216 -1159.0241 1158.7041 -60.5838 514.1651 -71.2993 -151.8622 -97.1394 -3086.7049 -2769.2573 -551.2474 -40.0801 -74.0274 232.9876 0 -1399.8900971 3.052E-9 1.644E-5 21.4428215,-18.3722683,-3.0705532,14.2828078,2.7836136,-0.8687579 C01 [X(C20H26O3S1)] -0.0133542 1.3478951 0.1646818 @ 0.000006191 -0.000009242 0.000025508 -0.000060331 -0.000033677 0.000005584 -0.000000577 -0.000009331 0.000003124 0.000026660 0.000003507 -0.000027200 -0.000009256 -0.000036101 -0.000005638 -0.000023420 -0.000006822 -0.000026833 0.000032722 0.000026052 0.000006798 0.000010242 -0.000005565 -0.000031858 0.000000754 0.000027933 -0.000005696 0.000006396 0.000016392 0.000013231 -0.000000284 -0.000002020 0.000016598 0.000019352 -0.000011839 0.000005142 0.000004540 -0.000004506 0.000007152 0.000026333 0.000019316 0.000013993 0.000012396 0.000004974 0.000009545 -0.000053697 -0.000023012 -0.000003491 -0.000049272 -0.000005774 -0.000014716 0.000085752 0.000065316 0.000004285 -0.000017701 -0.000017283 -0.000029180 0.000007249 0.000032472 0.000018538 0.000017862 -0.000011940 0.000023251 -0.000009191 -0.000011094 -0.000000640 0.000001438 0.000003128 -0.000000538 0.000003081 0.000000735 -0.000006831 -0.000020119 0.000002984 -0.000003021 0.000005032 0.000002517 -0.000008955 -0.000002517 -0.000001020 0.000002012 -0.000002908 -0.000005944 0.000005641 -0.000004200 -0.000005459 0.000005500 -0.000000736 -0.000003326 0.000004842 -0.000005627 -0.000001770 0.000002027 -0.000001290 -0.000014850 0.000012372 -0.000001583 0.000006643 0.000006096 -0.000000973 0.000003044 -0.000002039 0.000000782 0.000004691 -0.000000524 0.000002296 0.000004082 -0.000003182 0.000000401 0.000000014 -0.000003422 -0.000008858 0.000002680 -0.000005778 0.000004025 0.000003196 -0.000002122 -0.000003939 0.000002730 -0.000004657 -0.000005145 -0.000002863 -0.000008947 -0.000000708 -0.000005469 0.000004616 0.000002595 -0.000000072 0.000005749 0.000004221 0.000008609 0.000008573 0.000006818 -0.000003791 -0.000003050 0.000000254 -0.000003100 -0.000003316 -0.000003475 -0.000001510 -0.000002263 -0.000001501 0.000002112 -0.000001227 0.000000942 -0.000005604 -0.000001633 -0.000001024 -0.000000142 -0.000003418 320.27719999999977 AuxInfo=1/0/N:11,12,13,9,10,24,22,23,20,21,14,15,16,17,7,8,18,19,6,5,3,4,2,1/E:(1,2,3)(4,5)(7,8)(9,10)(11,12)(13,14)(21,22)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,21.1,22.1/rA:50SOO1O1CCCC3CCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s5;s5;s5;s6;s6;s6;s8;s8;s14;s15;s2s16s17;s1;s19;s19;s20;s21;s22s23;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000223574 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H26O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.27719999999977 0 1 AuxInfo=1/0/N:11,12,13,9,10,24,22,23,20,21,14,15,16,17,7,8,18,19,6,5,3,4,2,1/E:(1,2,3)(4,5)(7,8)(9,10)(11,12)(13,14)(21,22)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,21.1,22.1/rA:50SOO1O1CCCC3CCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s5;s5;s5;s6;s6;s6;s8;s8;s14;s15;s2s16s17;s1;s19;s19;s20;s21;s22s23;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14595.inp" -scrdir="/scratch/" chk=000223574-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 000223574 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 32 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 1 1 31.9720718 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000321 0.000077 0.072809 0.024515 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.109670e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2149.6993039804 300 692 300 93 93 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.27719999999977 AuxInfo=1/0/N:11,12,13,9,10,24,22,23,20,21,14,15,16,17,7,8,18,19,6,5,3,4,2,1/E:(1,2,3)(4,5)(7,8)(9,10)(11,12)(13,14)(21,22)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,21.1,22.1/rA:50SOO1O1CCCC3CCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s5;s5;s5;s6;s6;s6;s8;s8;s14;s15;s2s16s17;s1;s19;s19;s20;s21;s22s23;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.044970 0.000000 1.628534 3.001759 0.000000 1.628796 3.019064 2.825071 0.000000 6.973395 5.787077 7.080959 7.099028 0.000000 8.562486 6.890324 8.939911 8.803417 2.766738 0.000000 7.947691 6.538621 8.284382 7.989774 1.575760 1.571806 0.000000 5.497951 4.240806 5.706558 5.738358 1.546610 3.422969 2.591048 0.000000 7.214379 6.401401 7.292814 7.043301 1.567873 4.020690 2.513699 2.500705 0.000000 7.704030 6.557592 7.516671 8.050578 1.549780 3.275132 2.590471 2.572721 2.503928 0.000000 9.384761 7.668866 9.972132 9.470153 3.996676 1.557804 2.502378 4.571123 4.968667 4.734941 0.000000 9.718911 8.072620 9.905096 10.069951 3.498190 1.555446 2.591413 4.443285 4.699086 3.324515 2.508968 0.000000 7.695185 5.861294 8.100524 8.153172 3.217332 1.550718 2.608517 3.185562 4.693513 3.664806 2.519885 2.535702 0.000000 4.959160 3.706437 5.551753 4.924127 2.575659 3.942364 3.097779 1.427543 3.080951 3.904741 4.680079 5.261871 3.660128 0.000000 4.940025 3.710598 4.862990 5.553421 2.603543 4.291435 3.780667 1.423131 3.572324 2.910345 5.589162 5.072741 3.667602 2.437755 0.000000 3.738078 2.432225 4.582983 3.778452 3.878909 5.067406 4.439090 2.472593 4.357752 5.043846 5.725529 6.408537 4.444938 1.403293 2.824524 0.000000 3.708493 2.432683 3.707032 4.572168 3.899431 5.346638 4.945570 2.470519 4.723407 4.315251 6.496743 6.253993 4.450737 2.821695 1.406899 2.459500 0.000000 2.917436 1.380965 3.528001 3.554192 4.407453 5.673626 5.216108 2.861486 5.058043 5.217240 6.550748 6.839295 4.782979 2.446642 2.448947 1.425245 1.422745 0.000000 1.878679 2.914894 2.867968 2.865039 8.552485 9.799841 9.387773 7.023785 8.941787 9.273370 10.515725 10.983233 8.749245 6.413878 6.402585 5.067165 5.048311 4.209065 0.000000 2.822111 3.669317 4.100245 3.127222 9.242919 10.334639 9.924235 7.728259 9.572058 10.128324 10.869309 11.627060 9.320521 6.896718 7.312521 5.503970 6.017030 4.946596 1.404147 0.000000 2.823147 3.601624 3.152413 4.113641 9.188832 10.373708 10.083149 7.663680 9.706822 9.719719 11.190218 11.438505 9.209065 7.260084 6.822285 5.972337 5.422026 4.881264 1.404309 2.482841 0.000000 4.135495 4.819645 5.238761 4.523742 10.508991 11.424512 11.130077 8.980568 10.916976 11.364939 11.905504 12.707963 10.320710 8.159977 8.512891 6.757289 7.178850 6.158103 2.407711 1.413986 2.846783 0.000000 4.136086 4.768218 4.542894 5.247614 10.461373 11.458754 11.269987 8.925045 11.033773 11.005410 12.195548 12.536596 10.220313 8.465808 8.099296 7.139738 6.692424 6.105694 2.407664 2.846609 1.413919 2.458641 0.000000 4.649848 5.271988 5.414867 5.410292 11.058532 11.941312 11.745838 9.512393 11.579185 11.759548 12.523567 13.126431 10.731257 8.860166 8.855942 7.475711 7.466139 6.651119 2.771179 2.452239 2.452386 1.415064 1.415207 0.000000 8.876785 7.569779 9.153286 8.830347 2.168779 2.171819 1.110783 3.498898 2.583595 2.854520 2.809372 2.664668 3.521761 4.030004 4.671077 5.413907 5.912787 6.228349 10.384477 10.917271 11.101192 12.151102 12.314401 12.794009 0.000000 7.643720 6.265546 8.176167 7.513781 2.174263 2.173144 1.108616 2.734440 2.728359 3.518204 2.515373 3.483385 2.987806 2.685606 4.087290 3.985481 5.047070 5.008790 9.042965 9.438663 9.860526 10.643257 11.014865 11.367417 1.765257 0.000000 7.061121 6.295443 7.353961 6.674454 2.226891 4.277671 2.727425 2.789764 1.104868 3.489131 4.933577 5.207731 4.953015 2.820835 4.042433 4.059033 4.995464 5.016677 8.757213 9.238467 9.654413 10.588422 10.949331 11.367183 2.844139 2.479087 0.000000 6.750622 6.200260 6.643092 6.599869 2.215347 4.921605 3.497562 2.712644 1.105057 2.780983 5.981103 5.536241 5.389197 3.360019 3.438093 4.419648 4.482290 4.913058 8.554221 9.271219 9.279470 10.642029 10.648835 11.261723 3.641399 3.722128 1.786414 0.000000 8.304384 7.493141 8.323689 8.112973 2.207211 4.229616 2.772188 3.475109 1.106180 2.699460 5.101915 4.620056 5.179780 4.119492 4.491562 5.436245 5.728518 6.140139 10.042347 10.676362 10.790288 12.022466 12.122361 12.682486 2.377212 3.149423 1.788522 1.793097 0.000000 7.412727 6.514325 7.021311 7.789755 2.202288 4.350623 3.547249 2.872200 2.682149 1.106085 5.804212 4.404706 4.593051 4.224629 2.876448 5.221107 4.197718 5.221752 9.053478 9.996519 9.450851 11.258806 10.781595 11.609788 3.781759 4.350543 3.738635 2.499260 2.931698 0.000000 8.759249 7.623792 8.573839 9.025198 2.185229 3.402785 2.749512 3.521538 2.777719 1.104538 4.736997 3.085250 4.163527 4.740447 4.008220 5.979583 5.414664 6.269474 10.351241 11.177505 10.819896 12.424586 12.106509 12.846262 2.578677 3.766669 3.769472 3.206914 2.513273 1.783245 0.000000 7.779351 6.455649 7.579227 8.317944 2.224109 3.104522 2.959199 2.842917 3.498474 1.103758 4.656803 2.981819 3.155992 4.206503 2.840943 5.200177 4.164725 5.186179 9.208474 10.106356 9.532696 11.266539 10.759430 11.559204 3.401544 3.927723 4.392086 3.775120 3.759908 1.787189 1.783422 0.000000 8.831810 7.129760 9.575036 8.818739 4.178650 2.210805 2.780735 4.460322 5.049865 5.195480 1.106455 3.490222 2.749577 4.232633 5.547552 5.143767 6.279718 6.098182 9.892504 10.130828 10.650746 11.146776 11.615994 11.840867 3.280488 2.349272 4.801740 6.034197 5.351662 6.193817 5.359545 5.181827 0.000000 10.100637 8.491045 10.664859 10.063950 4.276621 2.212217 2.704949 5.115986 4.969440 4.994348 1.107027 2.793207 3.499094 5.234292 6.249270 6.394634 7.257147 7.318336 11.325715 11.660089 12.058304 12.743057 13.104137 13.418325 2.567690 2.706091 4.892096 6.047916 4.889227 6.054679 4.778744 5.095044 1.790635 0.000000 10.050389 8.227493 10.646789 10.240164 4.904672 2.207593 3.487915 5.399994 5.993422 5.456620 1.106300 2.715243 2.787906 5.549443 6.261245 6.477817 7.102646 7.191114 11.056799 11.403458 11.653100 12.357176 12.584813 12.910140 3.779588 3.592561 6.016680 6.978622 6.107987 6.545251 5.438101 5.192278 1.789411 1.789244 0.000000 10.446404 8.889105 10.625997 10.675045 3.824200 2.207958 2.808072 5.021838 4.720928 3.656478 2.767383 1.106973 3.509564 5.799625 5.798212 7.053843 7.054339 7.607107 11.796703 12.413118 12.316734 13.539052 13.450867 14.018918 2.421837 3.666958 5.206524 5.624945 4.396127 4.705308 3.102455 3.585340 3.806967 2.592893 3.066195 0.000000 10.329405 8.568329 10.558415 10.761872 4.506274 2.195711 3.546201 5.275521 5.772492 4.309375 2.717363 1.106807 2.774619 6.019140 5.791128 7.053282 6.858795 7.422514 11.463280 12.083898 11.855145 13.085739 12.876030 13.451514 3.681584 4.305961 6.234659 6.602817 5.722796 5.361829 4.114245 3.784601 3.726018 3.116551 2.453005 1.787731 0.000000 9.471987 7.903001 9.483553 9.936347 3.321094 2.224532 2.925903 4.253395 4.579292 2.689779 3.498719 1.102283 2.810768 5.314234 4.632800 6.423368 5.868294 6.660061 10.776079 11.537885 11.137676 12.632055 12.270462 12.966382 3.053816 3.962373 5.284165 5.246088 4.516247 3.678287 2.484065 2.158019 4.381161 3.824190 3.739025 1.787294 1.781493 0.000000 8.444182 6.517096 8.877855 8.986843 4.287809 2.189649 3.557620 4.263206 5.766246 4.571726 2.730352 2.765121 1.106988 4.678266 4.600214 5.325480 5.255703 5.575485 9.335211 9.876038 9.711011 10.773685 10.623181 11.116690 4.343817 3.915921 6.022867 6.477107 6.183341 5.511801 4.971352 3.915375 3.045614 3.767415 2.536322 3.781690 2.542502 3.135402 0.000000 6.950676 5.082122 7.538310 7.329663 3.380958 2.210646 2.847572 2.949733 4.722163 4.184940 2.794356 3.513819 1.105106 3.005002 3.525784 3.607943 4.054596 4.077880 7.940803 8.407567 8.496588 9.401634 9.479712 9.891139 3.886818 2.827993 4.770958 5.382017 5.376748 5.010326 4.813358 3.835175 2.565104 3.804040 3.182206 4.380921 3.791098 3.839613 1.789047 0.000000 7.280180 5.512077 7.487790 7.893488 2.998192 2.216485 2.931261 2.836766 4.560156 3.103802 3.505320 2.808412 1.104255 3.648543 2.938958 4.363411 3.784144 4.411216 8.381180 9.101732 8.726967 10.118620 9.785412 10.426454 3.842195 3.507125 5.010493 5.071080 5.095978 3.898740 3.770391 2.392091 3.791569 4.383377 3.796450 3.833626 3.149520 2.633067 1.785398 1.781865 0.000000 5.740933 4.581543 6.451764 5.447080 2.770839 3.861058 2.867201 2.188639 2.976841 4.283432 4.295539 5.266385 3.913865 1.095574 3.436657 2.153641 3.917158 3.431774 7.165057 7.487674 8.117402 8.746036 9.285169 9.561007 3.659004 2.118277 2.382638 3.492717 3.897694 4.725496 4.924802 4.717930 3.735699 4.693685 5.255934 5.645498 6.044810 5.506498 4.908660 3.244542 4.163123 0.000000 5.707728 4.583369 5.364681 6.434856 2.820375 4.478381 4.077925 2.184350 3.837574 2.504391 5.927682 4.926527 3.926457 3.436283 1.093522 3.917917 2.155026 3.431140 7.142696 8.157621 7.403723 9.322918 8.676996 9.549286 4.835407 4.631994 4.546707 3.629470 4.577335 2.293714 3.584813 2.256900 6.076767 6.547476 6.530654 5.646164 5.635060 4.271351 4.774859 4.073520 2.997533 4.352896 0.000000 3.746064 2.655999 4.903319 3.461697 4.759932 5.744183 5.126420 3.470539 5.080419 6.034615 6.159603 7.179540 5.162207 2.185096 3.919050 1.094738 3.443826 2.174507 4.877590 5.036748 5.954963 6.268206 7.019788 7.150172 6.060551 4.477002 4.576445 5.184584 6.134697 6.242837 6.915994 6.227951 5.415467 6.797416 6.900432 7.783576 7.783761 7.309316 5.968218 4.203491 5.241709 2.499323 5.012314 0.000000 3.695810 2.658280 3.355031 4.866501 4.788568 6.173107 5.886215 3.467406 5.626532 4.938203 7.385155 6.933789 5.169871 3.916306 2.186950 3.444517 1.094801 2.172642 4.844851 5.984013 4.942322 7.047635 6.196094 7.134140 6.832083 6.077598 5.990460 5.278191 6.586168 4.687567 6.039105 4.656446 7.224182 8.181892 7.909199 7.783034 7.469693 6.432817 5.856972 4.867623 4.375531 5.011657 2.499434 4.335759 0.000000 2.928901 3.751183 4.401662 2.661493 8.951450 10.071233 9.566161 7.487042 9.160504 9.965393 10.511726 11.433121 9.176805 6.508695 7.265686 5.144544 6.077931 4.863613 2.176217 1.094458 3.463571 2.199113 3.940647 3.456297 10.518756 8.985093 8.717162 8.901429 10.253252 9.872235 10.974100 10.039157 9.715171 11.237718 11.103960 12.153290 11.934813 11.416808 9.787366 8.213688 9.051623 6.967905 8.191953 4.511891 6.232295 0.000000 2.932182 3.636161 2.709311 4.427991 8.855142 10.143052 9.854740 7.371627 9.407419 9.226801 11.087585 11.096604 8.979159 7.169373 6.377606 5.991932 5.003594 4.748365 2.177185 3.464043 1.094311 3.940696 2.198105 3.455786 10.852500 9.748258 9.475691 8.918223 10.461852 8.882650 10.328892 9.004387 10.646470 11.952935 11.550685 11.981974 11.527529 10.699602 9.495239 8.374262 8.381802 8.111398 6.824937 6.169089 4.349457 4.349969 0.000000 4.995986 5.615361 6.206182 5.116810 11.174077 11.990076 11.698433 9.668702 11.541464 12.121112 12.350677 13.331210 10.921653 8.736402 9.318188 7.341096 8.026408 6.907694 3.405299 2.173965 3.941567 1.094797 3.450034 2.182109 12.707622 11.130361 11.127219 11.318548 12.640738 12.065307 13.158509 12.050606 11.526009 13.167157 12.792471 14.139056 13.692385 13.328993 11.351695 9.951449 10.811112 9.218686 10.180931 6.719393 7.983680 2.534042 5.035471 0.000000 4.996982 5.536861 5.144575 6.221649 11.094497 12.047416 11.932995 9.577048 11.736417 11.518500 12.841586 13.040354 10.752735 9.237141 8.640567 7.956123 7.243819 6.824625 3.405313 3.941382 2.173926 3.449935 1.094784 2.182124 12.982751 11.752875 11.729345 11.329883 12.808485 11.266996 12.622416 11.199708 12.318725 13.780036 13.179077 13.988875 13.335246 12.716465 11.097169 10.081310 10.253193 10.109101 9.113773 7.926632 6.615696 5.035415 2.532661 4.353554 0.000000 5.745156 6.297577 6.472448 6.467653 12.081310 12.854706 12.724227 10.535272 12.637620 12.774869 13.392975 14.034743 11.604608 9.874799 9.872386 8.489205 8.481860 7.678477 3.866489 3.441819 3.441911 2.176616 2.176723 1.095310 13.784251 12.337500 12.418255 12.339804 13.740447 12.645370 13.861661 12.536112 12.696071 14.309633 13.728731 14.948326 14.309847 13.889847 11.925999 10.762259 11.320781 10.559056 10.550202 8.134394 8.122426 4.362444 4.361650 2.509071 2.509016 0.000000 C20H26O3S 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 0 320.27719999999977 AuxInfo=1/0/N:11,12,13,9,10,24,22,23,20,21,14,15,16,17,7,8,18,19,6,5,3,4,2,1/E:(1,2,3)(4,5)(7,8)(9,10)(11,12)(13,14)(21,22)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,21.1,22.1/rA:50SOO1O1CCCC3CCCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s5;s5;s5;s6;s6;s6;s8;s8;s14;s15;s2s16s17;s1;s19;s19;s20;s21;s22s23;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5314366 0.0792354 0.0763036 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= 20100 NPrTT= 100262 LenC2= 15868 LenP2D= 47963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 5.54D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 282 282 282 282 282 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1399.00906773325 -1399.26684603838 -0.257778305131 -1399.16344421700 0.103401821375 -1398.30103105809 0.862413158915 -1398.30082955651 0.000201501584 -1396.42770407515 1.873125481354 -1398.84131010720 -2.413606032052 -1396.88071869517 1.960591412039 -1399.80156638455 -2.920847689380 -1399.83117161090 -0.029605226353 -1399.86175469482 -0.030583083924 -1399.87964989303 -0.017895198203 -1399.88832644413 -0.008676551099 -1399.88980415799 -0.001477713865 -1399.88999063409 -0.000186476097 -1399.89000842183 -0.000017787745 -1399.89001111966 -0.000002697828 -1399.89001159088 -0.000000471221 -1399.89001161305 -0.000000022171 -1399.89001161874 -0.000000005688 -1399.89001161901 -0.000000000272 -1399.89001161904 -0.000000000025 -1399.89001161909 -0.000000000049 -1399.89001162 23 1.393613993924e+03 -7.576853349249e+03 2.633650039726e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292750 IEndB= 292750 NGot= 939524096 MDV= 939338287 LenX= 939338287 LenY= 939247846 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523292 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= 660000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 2.05D+03 4.09D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 6.65D+02 6.79D+00. 150 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 3.42D+00 3.45D-01. 150 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 2.01D-03 4.99D-03. 85 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 2.35D-07 4.64D-05. 10 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 2.40D-11 4.39D-07. 3 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 4.82D-15 7.14D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 698 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 300.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 477.232 28.849 198.868 -3.271 8.833 226.472 870.075 -9.747 403.844 11.855 32.285 552.849 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7460S Sun Dec 3 11:16:33 2017 -88.28529 -18.79010 -18.77866 -18.77848 -9.96894 -9.96125 -9.94201 -9.94179 -9.93675 -9.93666 -9.93621 -9.92594 -9.92480 -9.91320 -9.91299 -9.91201 -9.91095 -9.91000 -9.89289 -9.88703 -9.88647 -9.87875 -9.87742 -9.87384 -7.87743 -5.89775 -5.89564 -5.89370 -0.97681 -0.92625 -0.88663 -0.81236 -0.78563 -0.74882 -0.72391 -0.71988 -0.70824 -0.68500 -0.65846 -0.63475 -0.62534 -0.61005 -0.60896 -0.60608 -0.57876 -0.55679 -0.55396 -0.54439 -0.50303 -0.49696 -0.47449 -0.46438 -0.44359 -0.43795 -0.43285 -0.42534 -0.41752 -0.40707 -0.40595 -0.40402 -0.39663 -0.39558 -0.39337 -0.38279 -0.37928 -0.36797 -0.35974 -0.35485 -0.34887 -0.34771 -0.34171 -0.33778 -0.33505 -0.33320 -0.32438 -0.32181 -0.31609 -0.31306 -0.30861 -0.29215 -0.28762 -0.28454 -0.27277 -0.26717 -0.26253 -0.26001 -0.25978 -0.25378 -0.25358 -0.24865 -0.23435 -0.23000 -0.20839 -0.14336 -0.08289 -0.06646 -0.04387 -0.03879 -0.02945 0.00461 0.01552 0.05818 0.07342 0.08598 0.08943 0.09523 0.09707 0.10235 0.10730 0.11061 0.11274 0.12297 0.12379 0.12477 0.12863 0.13202 0.13407 0.13783 0.14126 0.14700 0.15365 0.15664 0.15894 0.15982 0.16753 0.17092 0.17393 0.17923 0.18817 0.19127 0.19398 0.19769 0.19933 0.20220 0.20900 0.21486 0.22077 0.22995 0.23571 0.23831 0.24536 0.25093 0.25375 0.25675 0.26082 0.26967 0.27959 0.28351 0.29054 0.29492 0.29963 0.30260 0.30659 0.31113 0.31595 0.31648 0.32800 0.32974 0.33747 0.33791 0.34631 0.34907 0.35368 0.35760 0.35996 0.36407 0.37192 0.37434 0.37980 0.38328 0.38467 0.39125 0.39240 0.39929 0.40349 0.40464 0.41427 0.42044 0.42484 0.42677 0.43198 0.44106 0.44585 0.44864 0.45028 0.45910 0.46902 0.47493 0.48036 0.49079 0.50264 0.51105 0.52560 0.53957 0.54636 0.55997 0.56710 0.57065 0.58267 0.58942 0.59663 0.61004 0.62587 0.62778 0.63329 0.63956 0.64910 0.66345 0.67757 0.68408 0.69191 0.70549 0.71479 0.71575 0.73379 0.75671 0.75947 0.78658 0.80480 0.82268 0.83614 0.84910 0.86101 0.86995 0.87562 0.89528 0.90304 0.91442 0.92102 0.94204 0.95654 0.96366 0.97782 0.98475 0.99740 1.00513 1.00672 1.02311 1.03223 1.03904 1.04661 1.05115 1.06614 1.07623 1.09200 1.10520 1.10835 1.11573 1.14049 1.14560 1.14984 1.17393 1.17750 1.18126 1.21563 1.22817 1.25447 1.25965 1.27756 1.28304 1.29335 1.31492 1.32513 1.34791 1.37187 1.40986 1.44102 1.45052 1.48340 1.50183 1.52558 1.74256 5.07429 5.11238 5.13093 7.35288 22.25348 22.32715 22.49786 22.51039 22.52579 22.54810 22.57334 22.59934 22.60659 22.62719 22.64064 22.64584 22.64799 22.65860 22.67117 22.70484 22.71307 22.73779 22.74241 22.78119 41.40201 41.42867 41.54748 191.58907 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 S 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 H H 0.947389 -0.386981 -0.504194 -0.504750 0.137774 0.299571 -0.413008 0.510779 -0.713770 -0.778412 -0.730084 -0.727538 -0.718804 -0.380833 -0.376270 -0.375834 -0.361639 0.306847 -0.038958 -0.248274 -0.241300 -0.198902 -0.199417 -0.215267 0.192867 0.192187 0.218616 0.229082 0.211455 0.217907 0.222759 0.214056 0.212082 0.211615 0.212312 0.205954 0.207696 0.231781 0.203984 0.225830 0.219438 0.232075 0.254853 0.251522 0.251549 0.284804 0.282417 0.243147 0.242996 0.238888 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 S O O O C C C C C C C C C C C C C C C C C C C C 0.947389 -0.386981 -0.504194 -0.504750 0.137774 0.299571 -0.027953 0.510779 -0.054616 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.9558 13.5310 19.2789 33.5620 36.5886 46.8699 62.7914 63.7885 119.9387 141.4626 151.7897 168.1184 170.0732 193.1038 195.5813 216.1453 232.1243 235.8835 243.3764 261.5639 269.0030 282.8198 290.1699 305.6134 334.2424 341.7595 357.1049 363.5456 368.5195 376.1359 399.4543 403.2480 408.6099 417.9518 424.9950 450.9094 476.8942 494.5388 502.0432 523.5742 585.7589 601.5397 629.9256 654.2047 661.7838 687.0434 736.2104 749.2862 759.1254 812.0785 817.4097 828.3326 832.2781 848.5757 857.2955 865.3271 906.8883 916.7073 928.5927 934.2126 934.4695 935.0123 939.3700 966.6357 972.6156 976.5259 978.1464 984.1416 999.2223 1005.2769 1005.4575 1007.8173 1021.7747 1030.9910 1047.1647 1077.9811 1089.5304 1106.5887 1127.8643 1153.3911 1160.2802 1173.8377 1178.6959 1192.2089 1216.0107 1218.4521 1249.9960 1254.8436 1298.1649 1304.3249 1326.0645 1342.8580 1352.2479 1369.4752 1377.2331 1378.2722 1384.5962 1396.9041 1405.4368 1419.1955 1436.9905 1451.4593 1451.9816 1459.0821 1461.7445 1463.6172 1465.4562 1470.8410 1479.1801 1481.3433 1481.7416 1488.4011 1496.7748 1501.5776 1545.8402 1576.5801 1595.4042 1602.8016 2956.1179 2963.1714 2971.4570 2973.2209 2977.0975 2980.9803 3010.5520 3055.6596 3061.0893 3062.1385 3068.3838 3068.8861 3071.4079 3080.3474 3083.0513 3085.0107 3094.6091 3133.2101 3138.8933 3149.5234 3150.9215 3159.8892 3164.9328 3169.2919 3171.4168 3177.3552 5.2023 4.5150 5.1232 3.4806 3.7750 5.3439 3.7376 5.9573 4.1017 7.6289 6.1287 3.2378 2.4697 1.7729 2.6240 2.4175 1.1158 1.4665 6.7801 3.0544 2.7512 1.2224 1.7576 3.3070 5.8790 1.5638 2.4921 2.3939 2.1249 4.7298 2.8638 2.8203 2.1852 3.9493 4.0432 4.1888 2.6448 3.6843 3.9302 3.1272 2.3925 6.4813 7.2126 5.6711 5.3736 2.4508 3.4630 3.7954 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