Gaussian 09 GINC-KIMIK2020 CBGUSER 000201131 EM64L-G09RevD.01 4-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 350.28659999999974 0 1 AuxInfo=1/0/N:26,23,21,18,19,20,24,25,17,9,10,12,13,8,16,22,11,15,14,7,5,6,3,4,2,1/E:(5,6)(7,8)(10,11)(12,13)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1,24.1/rA:47SOO1O1NNN2CCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s5;s5;s5;s6s8;s2s9;s2s10;s7s11;s6s7;s14;s6;s15;s16;s16;s17;s1;s18s21;s19s22;s20s22;s1;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s17;s18;s19;s20;s21;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17529.inp" -scrdir="/scratch/" chk=000201131.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 000201131 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 32 16 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 26 26 26 3 4 22 26 12 13 8 9 10 11 15 17 14 15 11 27 28 12 29 30 13 31 32 14 33 34 35 36 16 18 19 20 21 37 23 38 24 39 25 40 23 41 24 25 42 43 44 45 46 47 1.4529 1.4543 1.735 1.7585 1.4409 1.4422 1.5045 1.5022 1.4988 1.4102 1.4417 1.3994 1.3976 1.3571 1.486 1.1145 1.1208 1.5376 1.1108 1.1112 1.5373 1.1099 1.1129 1.4107 1.1041 1.1046 1.1048 1.104 1.4676 1.4304 1.4074 1.4042 1.369 1.0917 1.3656 1.092 1.3952 1.0921 1.3964 1.0956 1.4364 1.0902 1.3981 1.3971 1.0908 1.0952 1.096 1.0962 1.1005 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 22 12 8 8 9 11 11 15 14 5 5 5 11 11 27 5 5 5 12 12 29 5 5 5 13 13 31 6 6 8 2 2 2 9 9 33 2 2 2 10 10 35 7 7 11 6 6 7 14 14 19 6 6 21 15 15 23 16 16 24 16 16 25 17 17 23 1 1 24 18 18 21 19 19 22 20 20 22 1 1 1 45 45 46 1 1 1 1 1 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 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 24 24 24 25 25 25 26 26 26 26 26 26 4 22 26 22 26 26 13 9 10 10 15 17 17 15 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 8 14 14 9 33 34 33 34 34 10 35 36 35 36 36 11 16 16 7 18 18 19 20 20 21 37 37 23 38 38 24 39 39 25 40 40 23 41 41 24 25 25 21 42 42 22 43 43 22 44 44 45 46 47 46 47 47 119.4187 109.0514 107.5921 108.6706 107.5947 103.322 112.0553 109.4978 112.2354 110.1537 107.142 131.407 121.451 106.7165 111.8529 113.0824 106.4316 110.5774 108.2837 106.2563 108.6393 108.4751 113.0095 109.6551 109.5686 107.4501 108.7598 113.0762 108.241 109.7971 109.2625 107.6342 123.7136 105.4279 130.8185 110.3414 102.5503 109.1494 112.2115 111.8033 110.376 110.5743 109.0771 102.4755 111.7594 112.221 110.3234 111.0485 120.3282 128.617 109.663 118.383 131.954 119.5485 120.6252 119.8237 118.5178 117.7427 123.7395 119.2643 117.449 123.2866 119.8844 119.6376 120.4621 119.7868 120.1004 120.1007 121.3479 120.2182 118.4339 120.0854 119.8968 119.9971 121.0359 120.9395 118.0245 120.16 119.6511 120.1813 120.3041 119.6262 120.0624 113.341 111.7913 113.3799 105.3208 106.984 105.3709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 26 26 3 3 3 4 4 4 22 22 22 13 13 13 12 12 12 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 15 15 17 17 11 11 17 17 11 11 15 15 15 15 14 14 5 5 27 27 28 28 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 8 8 7 7 11 11 6 6 7 7 14 14 20 20 14 14 19 19 6 6 37 37 15 15 38 38 16 16 39 39 16 16 40 40 17 17 41 41 1 1 25 25 1 1 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 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 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 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 12 12 12 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 15 15 15 15 17 17 17 17 14 14 15 15 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 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 23 23 23 23 24 24 24 24 25 25 25 25 24 25 24 25 24 25 45 46 47 45 46 47 45 46 47 9 33 34 10 35 36 11 27 28 11 27 28 12 29 30 12 29 30 13 31 32 13 31 32 8 14 8 14 7 18 7 18 21 37 21 37 11 16 6 18 6 14 6 14 6 14 2 33 34 2 33 34 2 33 34 2 35 36 2 35 36 2 35 36 7 16 7 16 19 20 19 20 23 38 23 38 24 39 24 39 25 40 25 40 23 41 23 41 21 42 21 42 22 43 22 43 22 44 22 44 18 42 18 42 19 43 19 43 20 44 20 44 27.1927 -151.1501 158.891 -19.4519 -87.0353 94.6219 -53.0141 65.8306 -175.2328 177.1103 -64.045 54.8916 62.262 -178.8933 -59.9567 -59.4397 -179.1469 63.7946 59.1785 -64.1055 178.9644 179.5867 53.9564 -62.335 56.9294 -68.7009 175.0077 177.7272 58.5863 -60.4516 -58.3853 -177.5262 63.4359 -179.6429 58.1145 -61.0372 58.0715 -64.1712 176.6772 -177.7737 0.1458 2.2117 -179.8687 0.152 -179.9017 -179.8352 0.1111 179.9722 -0.0196 -0.0442 179.9641 0.4926 179.6546 -0.3875 179.6761 -101.4845 81.1659 25.5113 -151.8383 141.5483 -35.8013 58.1368 171.8215 -63.539 176.5351 -69.7802 54.8593 -65.7605 47.9242 172.5637 -57.5814 64.1351 -171.3219 66.6271 -171.6564 -47.1133 -175.5426 -53.8261 70.7169 -0.3939 -179.4682 177.3192 -1.755 -36.8855 142.522 142.1136 -38.479 -0.0847 179.842 179.8473 -0.226 -179.5273 1.9179 1.0605 -177.4944 179.379 -1.8865 -1.2152 177.5193 -0.0483 -179.9883 179.943 0.003 -0.0038 179.9677 -179.926 0.0455 0.6438 -178.3565 179.1866 0.1863 -0.3328 178.6856 -179.0673 -0.0489 0.074 -179.8983 -179.9849 0.0428 179.4639 -1.5411 -2.1949 176.8001 -179.615 1.3709 2.0407 -176.9734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 282 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 47 47 47 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= 20503 NPrTT= 103893 LenC2= 16907 LenP2D= 51841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 6.00D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00559 0.00592 0.00636 0.00734 0.00877 0.01087 0.01114 0.01196 0.01440 0.01489 0.01671 0.01688 0.01729 0.01789 0.01814 0.01887 0.01934 0.01989 0.02041 0.02075 0.02097 0.02110 0.02126 0.02130 0.02143 0.02150 0.02192 0.02295 0.02397 0.03107 0.03979 0.04403 0.04978 0.05030 0.05160 0.05448 0.05740 0.06206 0.06284 0.06534 0.06549 0.06853 0.08477 0.08845 0.08914 0.08926 0.09139 0.09326 0.10314 0.10788 0.11601 0.11869 0.12208 0.12613 0.13271 0.13658 0.15318 0.15470 0.15906 0.15984 0.15994 0.15998 0.16000 0.16000 0.16003 0.16029 0.16174 0.16198 0.17465 0.18328 0.18579 0.21845 0.22000 0.22034 0.22319 0.22591 0.22947 0.23622 0.24505 0.24765 0.24866 0.24966 0.25046 0.25179 0.25528 0.27552 0.28881 0.29365 0.31413 0.31535 0.31741 0.32119 0.32339 0.32458 0.32507 0.32548 0.32892 0.33148 0.33170 0.33240 0.33370 0.33542 0.33652 0.34116 0.34126 0.34147 0.34217 0.34369 0.34535 0.34592 0.34598 0.34641 0.34732 0.34805 0.35821 0.37873 0.38272 0.39037 0.39374 0.39760 0.41422 0.41731 0.42017 0.44003 0.44910 0.45132 0.45949 0.46148 0.46267 0.47811 0.49503 0.50512 0.51566 0.52079 0.94373 RFO step: Lambda=-1.25971753D-07. 1 2 3 0.00146380 0.00000138 0.00000000 0.00000078 0.00000009 0.00000009 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 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 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 3.09409 3.09623 3.58084 3.62383 2.78024 2.78345 2.81862 2.81240 2.80940 2.65829 2.72064 2.62856 2.64285 2.56174 2.83754 2.11647 2.09245 2.90632 2.09266 2.11491 2.90390 2.11683 2.08888 2.68351 2.08296 2.10019 2.09948 2.08258 2.78524 2.68712 2.69157 2.69224 2.62231 2.06287 2.63764 2.06461 2.66192 2.06727 2.66698 2.07474 2.71465 2.06556 2.65633 2.65254 2.06717 2.06965 2.07018 2.07583 2.07680 2.07579 2.13705 1.88340 1.85915 1.87561 1.86024 1.82532 1.91175 1.94293 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2.62233 2.06288 2.63768 2.06459 2.66194 2.06726 2.66700 2.07474 2.71458 2.06558 2.65638 2.65252 2.06717 2.06965 2.07019 2.07585 2.07681 2.07582 2.13708 1.88330 1.85914 1.87564 1.86024 1.82539 1.91178 1.94302 1.97618 1.93189 1.87020 2.29462 2.11837 1.84828 1.99334 1.93719 1.86455 1.91274 1.89477 1.85505 1.91744 1.90154 1.94357 1.91295 1.90414 1.88377 1.91689 1.94145 1.90209 1.90016 1.91196 1.89100 2.14629 1.83216 2.30042 1.93810 1.84383 1.91602 1.93845 1.91404 1.91229 1.93822 1.91637 1.84242 1.91343 1.93838 1.91393 1.94606 2.09652 2.24051 1.92802 2.07245 2.28271 2.07024 2.12700 2.08564 2.08278 2.05005 2.15035 2.08731 2.05767 2.13821 2.10719 2.06480 2.11110 2.09961 2.08455 2.09729 2.10772 2.07141 2.10404 2.06644 2.05935 2.15559 2.09772 2.09852 2.08694 2.05554 2.12519 2.10198 2.06159 2.12558 2.09499 1.86770 1.82756 1.86822 1.95877 1.97182 1.95887 0.41943 -2.66010 2.75548 -0.32405 -1.55512 1.64854 -0.92822 1.15394 -3.04674 3.04696 -1.15406 0.92845 1.06345 -3.13758 -1.05507 -1.02373 -3.12701 1.09576 1.02552 -1.09353 3.12792 -3.07590 1.03445 -0.98073 1.01743 -1.15541 3.11260 3.07844 0.98264 -1.09317 -0.99046 -3.08626 1.12112 -3.09557 1.08278 -1.00100 0.99179 -1.11304 3.08637 -3.04428 0.00827 0.09737 -3.13326 -0.00340 3.14134 3.13814 -0.00030 -3.13682 0.00725 0.00484 -3.13427 0.00869 3.13683 -0.00313 3.13481 -1.83729 1.41980 0.34853 -2.67757 2.36774 -0.65836 1.01000 3.05634 -1.11065 3.09885 -1.13800 0.97820 -1.12515 0.92119 3.03739 -1.01280 1.10796 -3.05742 1.11681 -3.04561 -0.92780 -3.10136 -0.98060 1.13721 -0.01069 -3.13744 3.03067 -0.09609 -0.33457 2.78057 2.79106 -0.37699 -0.00362 3.13722 -3.14131 -0.00047 -3.13527 0.02134 0.03213 -3.09444 3.12968 -0.07519 -0.03860 3.03972 -0.00547 -3.14109 3.13349 -0.00213 0.00303 3.14104 -3.13778 0.00023 0.00708 -3.10152 3.13325 0.02465 0.00562 3.09846 -3.07223 0.02061 0.00156 -3.13647 3.13708 -0.00096 -3.11819 -0.00914 -0.04233 3.06673 3.11214 0.01842 0.03603 -3.05769 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000013 0.006131 0.001464 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.010173e-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 1 1 1 1 2 2 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 26 26 26 3 4 22 26 12 13 8 9 10 11 15 17 14 15 11 27 28 12 29 30 13 31 32 14 33 34 35 36 16 18 19 20 21 37 23 38 24 39 25 40 23 41 24 25 42 43 44 45 46 47 1.6373 1.6385 1.8949 1.9176 1.4712 1.4729 1.4915 1.4883 1.4867 1.4067 1.4397 1.391 1.3985 1.3556 1.5016 1.12 1.1073 1.538 1.1074 1.1192 1.5367 1.1202 1.1054 1.4201 1.1023 1.1114 1.111 1.1021 1.4739 1.422 1.4243 1.4247 1.3877 1.0916 1.3958 1.0925 1.4086 1.094 1.4113 1.0979 1.4365 1.093 1.4057 1.4037 1.0939 1.0952 1.0955 1.0985 1.099 1.0985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 3 3 3 4 4 22 12 8 8 9 11 11 15 14 5 5 5 11 11 27 5 5 5 12 12 29 5 5 5 13 13 31 6 6 8 2 2 2 9 9 33 2 2 2 10 10 35 7 7 11 6 6 7 14 14 19 6 6 21 15 15 23 16 16 24 16 16 25 17 17 23 1 1 24 18 18 21 19 19 22 20 20 22 1 1 1 45 45 46 1 1 1 1 1 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 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 24 24 24 25 25 25 26 26 26 26 26 26 4 22 26 22 26 26 13 9 10 10 15 17 17 15 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 8 14 14 9 33 34 33 34 34 10 35 36 35 36 36 11 16 16 7 18 18 19 20 20 21 37 37 23 38 38 24 39 39 25 40 40 23 41 41 24 25 25 21 42 42 22 43 43 22 44 44 45 46 47 46 47 47 122.4439 107.911 106.5214 107.4647 106.5841 104.5832 109.5351 111.3217 113.2212 110.6992 107.1543 131.4726 121.3731 105.9023 114.2099 110.9979 106.8284 109.594 108.5506 106.2939 109.8585 108.9486 111.3605 109.6069 109.0964 107.9345 109.8284 111.2362 108.9759 108.8712 109.551 108.3494 122.9663 104.9744 131.8106 111.0409 105.6448 109.776 111.0668 109.6698 109.5677 111.0483 109.7937 105.5617 109.6381 111.0639 109.6616 111.4974 120.1218 128.3754 110.4676 118.7424 130.7896 118.6084 121.8745 119.5004 119.3354 117.4565 123.2079 119.5941 117.8921 122.5137 120.7315 118.2992 120.9635 120.2955 119.4389 120.1655 120.7636 118.6875 120.5481 118.3994 117.9897 123.5087 120.1904 120.2407 119.5686 117.7741 121.763 120.4356 118.1198 121.7896 120.0326 107.007 104.712 107.0406 112.2307 112.9788 112.2353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 26 26 3 3 3 4 4 4 22 22 22 13 13 13 12 12 12 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 15 15 17 17 11 11 17 17 11 11 15 15 15 15 14 14 5 5 27 27 28 28 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 8 8 7 7 11 11 6 6 7 7 14 14 20 20 14 14 19 19 6 6 37 37 15 15 38 38 16 16 39 39 16 16 40 40 17 17 41 41 1 1 25 25 1 1 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 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 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 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 26 26 26 26 26 26 26 26 26 12 12 12 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 15 15 15 15 17 17 17 17 14 14 15 15 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 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 23 23 23 23 24 24 24 24 25 25 25 24 25 24 25 24 25 45 46 47 45 46 47 45 46 47 9 33 34 10 35 36 11 27 28 11 27 28 12 29 30 12 29 30 13 31 32 13 31 32 8 14 8 14 7 18 7 18 21 37 21 37 11 16 6 18 6 14 6 14 6 14 2 33 34 2 33 34 2 33 34 2 35 36 2 35 36 2 35 36 7 16 7 16 19 20 19 20 23 38 23 38 24 39 24 39 25 40 25 40 23 41 23 41 21 42 21 42 22 43 22 43 22 44 22 44 18 42 18 42 19 43 19 43 20 44 20 24.095 -152.3598 157.9416 -18.5132 -89.0397 94.5055 -53.1283 66.1702 -174.5101 174.6345 -66.067 53.2527 60.9907 -179.7108 -60.3911 -58.6755 -179.1851 62.7614 58.7753 -62.6386 179.2346 -176.1445 59.3544 -56.1167 58.3809 -66.1202 178.4087 176.3979 56.3169 -62.621 -56.7365 -176.8175 64.2447 -177.381 62.0219 -57.3699 56.811 -63.7861 176.8221 -174.3775 0.5075 5.6375 -179.4775 -0.2067 179.9765 179.7801 -0.0367 -179.7268 0.4124 0.2901 -179.5707 0.5361 179.7587 -0.195 179.5929 -105.3035 81.332 19.9426 -153.4219 135.6379 -37.7266 57.8703 175.1164 -63.6289 177.5505 -65.2033 56.0513 -64.4641 52.7821 174.0367 -58.0252 63.4799 -175.1708 63.9915 -174.5035 -53.1541 -177.6859 -56.1809 65.1685 -0.6575 -179.7998 173.5828 -5.5595 -19.0872 159.4157 159.9901 -21.5069 -0.1934 179.7528 -179.9668 -0.0206 -179.623 1.2407 1.8377 -177.2986 179.2951 -4.3362 -2.215 174.1537 -0.3143 -179.9747 179.5381 -0.1223 0.1707 179.9668 -179.7729 0.0231 0.4186 -177.6887 179.5318 1.4245 0.3226 177.5525 -176.0196 1.2103 0.0855 -179.712 179.7395 -0.0579 -178.6871 -0.5536 -2.442 175.6916 178.3341 1.0538 2.0746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 350.28659999999974 AuxInfo=1/0/N:26,23,21,18,19,20,24,25,17,9,10,12,13,8,16,22,11,15,14,7,5,6,3,4,2,1/E:(5,6)(7,8)(10,11)(12,13)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1,24.1/rA:47SOO1O1NNN2CCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s5;s5;s5;s6s8;s2s9;s2s10;s7s11;s6s7;s14;s6;s15;s16;s16;s17;s1;s18s21;s19s22;s20s22;s1;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s17;s18;s19;s20;s21;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.971576 0.000000 1.452870 10.183223 0.000000 1.454272 8.574214 2.510253 0.000000 7.125099 2.857287 8.239167 7.153883 0.000000 8.195773 5.788640 8.862598 8.732033 3.461243 0.000000 6.815314 7.015179 7.189363 7.527642 4.534299 2.288473 0.000000 7.087208 4.261661 8.096083 7.411224 1.504547 2.554044 3.770172 0.000000 7.663245 2.445520 8.918775 7.547896 1.502150 4.743744 5.959386 2.455360 0.000000 8.220426 2.449800 9.244836 8.189686 1.498814 3.377521 4.711051 2.493346 2.460554 0.000000 6.968746 5.164409 7.759678 7.453706 2.477184 1.410166 2.315067 1.486041 3.789751 2.937463 0.000000 8.034815 1.440876 9.331597 7.643479 2.469219 5.854142 6.922618 3.806884 1.537592 2.872844 4.946117 0.000000 8.560300 1.442170 9.642322 8.267884 2.468176 4.846952 5.917817 3.831399 2.870594 1.537333 4.348379 2.390932 0.000000 6.001408 6.033181 6.622138 6.614970 3.382614 2.244339 1.397588 2.634202 4.741052 3.900736 1.410699 5.744867 5.097639 0.000000 8.075168 6.886090 8.518314 8.731557 4.563618 1.441735 1.357117 3.728889 5.958764 4.450791 2.294697 6.976050 5.782052 2.210460 0.000000 4.533928 6.357032 5.195945 5.184783 3.790153 3.685091 2.485681 3.298289 4.965372 4.614155 2.593891 5.829680 5.547499 1.467621 3.603195 0.000000 9.510767 5.854401 10.229883 9.994502 3.965126 1.399438 3.608224 3.166378 5.011272 3.574016 2.560757 6.107214 5.028725 3.627032 2.478405 5.040703 0.000000 9.361242 7.876999 9.691085 10.049919 5.789000 2.466879 2.546287 4.987178 7.154023 5.434958 3.637233 8.134486 6.719595 3.625549 1.430448 4.970366 2.852634 0.000000 4.018057 7.745796 4.352425 4.995234 5.170540 4.653751 2.968765 4.543354 6.275813 6.011046 3.754797 7.158235 6.939522 2.484324 4.250043 1.407378 6.032928 5.462731 0.000000 4.017769 5.558471 4.983189 4.319268 3.309132 4.444013 3.684150 3.320225 4.268760 4.291585 3.158146 4.888889 4.914324 2.495031 4.654390 1.404161 5.679409 6.051484 2.432698 0.000000 10.553575 6.954010 11.155332 11.094027 5.273827 2.379496 4.141361 4.522085 6.336087 4.697772 3.744976 7.355473 6.042404 4.560023 2.805431 6.024509 1.369015 2.439363 6.873198 6.802126 0.000000 1.735035 7.767392 2.601313 2.596294 5.657372 6.466190 5.115801 5.507904 6.392932 6.710279 5.263821 6.931293 7.223612 4.266407 6.352880 2.798903 7.792134 7.660333 2.420989 2.422897 8.820006 0.000000 10.487010 7.896322 10.911365 11.120062 6.064973 2.784404 3.724779 5.285741 7.299643 5.524581 4.171138 8.285666 6.820685 4.561043 2.412610 5.996350 2.446095 1.365557 6.630090 6.962927 1.436379 8.762744 0.000000 2.719713 8.358146 2.977031 3.858683 5.958240 5.977403 4.333568 5.508082 6.887782 6.922467 4.955237 7.628607 7.665372 3.764348 5.631130 2.425706 7.348181 6.839545 1.395211 2.800982 8.241767 1.398056 8.019483 0.000000 2.716365 6.395344 3.835274 2.934374 4.448302 5.816433 4.849709 4.555983 5.135032 5.504071 4.521660 5.566142 5.905569 3.771086 5.941205 2.422715 7.062318 7.316849 2.797903 1.396359 8.183265 1.397091 8.296124 2.420633 0.000000 1.758464 9.471401 2.597568 2.598681 7.522825 8.693258 7.556495 7.313506 7.825468 8.809749 7.412673 8.349099 9.259235 6.623030 8.731260 5.224326 9.931972 10.053917 4.699847 4.758747 11.041998 2.740180 11.098458 3.499842 3.574242 0.000000 8.085667 4.517993 9.095529 8.439626 2.195601 2.708053 4.405525 1.114525 2.704706 2.869852 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7.665311 8.960794 8.911925 7.566919 9.594517 8.101394 8.041876 9.514160 8.781026 7.215486 2.548099 5.034647 10.116203 9.486196 0.000000 2.932342 6.200255 4.384984 2.603602 4.666425 6.606022 5.910284 4.994894 4.972233 5.772413 5.245612 5.176322 5.934452 4.724732 6.903998 3.463725 7.751666 8.297772 3.932398 2.195640 8.979272 2.170159 9.228603 3.454042 1.095493 3.857300 6.034627 4.430589 4.429247 6.032971 6.748099 5.871937 5.814537 4.327923 5.230418 6.944619 7.760076 8.712607 5.025544 2.540253 9.880510 10.285249 4.339463 0.000000 2.473111 10.395019 2.983837 3.765564 8.233135 8.814561 7.426209 7.826045 8.634834 9.472437 7.677605 9.277064 10.046019 6.727960 8.637837 5.390490 10.092346 9.836558 4.662368 5.179346 11.100197 3.158320 10.990625 3.494644 4.153576 1.098479 8.699485 6.973438 7.849346 9.488591 10.305081 9.372197 9.828771 8.603426 9.446125 11.047548 10.351431 9.919196 5.300980 6.098704 12.095570 11.925908 3.315375 4.452591 0.000000 2.440407 10.760053 3.055127 3.056223 8.983485 10.099537 8.800704 8.838738 9.206242 10.218321 8.860654 9.592187 10.549113 7.981096 10.023324 6.556132 11.365353 11.284090 5.985871 6.020371 12.455271 3.942207 12.424861 4.701269 4.737140 1.098993 9.758022 7.985035 8.388180 10.131975 11.116449 10.214983 10.033743 8.793306 9.852170 11.561509 11.534591 11.405361 6.756674 6.812252 13.437116 13.395764 4.572305 4.633863 1.824258 0.000000 2.473575 9.296874 3.763899 2.987375 7.429809 8.714173 7.710029 7.237516 7.559923 8.752382 7.424956 8.063140 9.170117 6.727898 8.823250 5.379655 9.905863 10.145964 5.113087 4.714679 11.063560 3.153267 11.179567 4.086287 3.561208 1.098459 8.100350 6.318637 6.685347 8.431544 9.580154 8.849492 8.477540 7.366798 8.591349 10.223591 9.980018 10.409273 5.992508 5.398218 11.995958 12.192060 4.349753 3.446457 1.831772 1.824290 0.000000 0.2503774 0.1032266 0.0775254 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= 295 296 296 297 297 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 20503 NPrTT= 103893 LenC2= 16766 LenP2D= 51192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 6.43D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 293 293 293 294 295 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1522.17118635821 -1522.13944139572 0.031744962490 -1522.65887311822 -0.519431722495 -1522.69560783263 -0.036734714410 -1522.79833932153 -0.102731488902 -1522.81120793028 -0.012868608747 -1522.81214789007 -0.000939959793 -1522.81231051548 -0.000162625411 -1522.81233185006 -0.000021334575 -1522.81246417374 -0.000132323682 -1522.81247558150 -0.000011407763 -1522.81246779892 0.000007782582 -1522.81247893520 -0.000011136278 -1522.81247923814 -0.000000302944 -1522.81247924389 -0.000000005750 -1522.81247924412 -0.000000000230 -1522.81247924431 -0.000000000186 -1522.81247924427 0.000000000038 -1522.81247924 18 1.518251352367e+03 -8.468097095833e+03 2.975955197365e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 939524096 MDV= 939326483 LenX= 939326483 LenY= 939229942 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. 2.95161161e+00 -1.38736514e+00 2.26026631e+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 16 8 8 8 7 7 7 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 0.059404000 -0.027889195 0.087033528 0.007442512 -0.017241903 -0.004557394 -0.039621932 0.179248350 -0.033020739 -0.073420774 -0.133696270 -0.104125974 0.009748797 -0.008500940 0.009497784 0.000078547 -0.002360502 0.001108258 0.002067962 0.006800312 -0.001228867 -0.013930899 0.000351841 0.000794782 -0.012031185 0.004680603 -0.003448637 -0.007218324 0.010461026 -0.008011600 0.006605411 0.003578868 -0.000702677 -0.000803135 -0.007913867 0.007464120 0.009512914 -0.000143195 -0.003894268 0.009889359 0.005445581 -0.001458435 -0.002998520 -0.003384466 0.002231161 0.013086604 -0.001907783 0.002232688 -0.015972409 -0.003351978 0.001460302 -0.027544436 0.011271967 -0.003968347 0.002982529 0.006581295 -0.001102671 -0.000808569 -0.008506402 -0.002492230 0.014466026 0.005705099 -0.002014302 0.057956506 -0.007433512 -0.000366163 0.021550496 -0.010817733 0.003640851 -0.004276712 0.015052145 0.004953491 -0.009372666 -0.013782218 -0.002667103 -0.020569802 -0.013307482 0.068869947 0.001849706 -0.003236258 -0.001028489 0.006188481 -0.002061726 -0.004447031 0.001425824 0.000353004 -0.001381044 0.004424224 -0.000088848 -0.000161248 0.001869434 -0.003500535 0.003424854 -0.000858180 -0.003752069 0.001888060 -0.005285580 0.003093415 0.004559226 -0.004912284 0.003236353 0.002328903 -0.001100074 0.006004118 -0.001579841 0.000735702 0.007545806 -0.001785038 -0.000703835 0.000129808 -0.000039243 0.000318739 0.000506050 -0.000167235 0.001517882 0.000059583 0.000162459 0.001653084 -0.000522372 0.001074084 0.000317935 -0.003314749 0.001260829 0.001506774 0.002050980 -0.000867574 -0.001785156 0.000203108 -0.000208433 -0.001677844 0.001069993 -0.000210390 0.006051626 0.005464933 -0.003623409 -0.002733604 0.002426219 -0.009702189 0.004974849 -0.004606453 -0.005724756 0.179248350 0.025927577 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1522.89319258427 -1522.89320955095 -0.000016966674 -1522.89320650107 0.000003049882 -1522.89321521009 -0.000008709023 -1522.89323401864 -0.000018808548 -1522.89324377184 -0.000009753199 -1522.89323769812 0.000006073714 -1522.89324398082 -0.000006282703 -1522.89324429759 -0.000000316771 -1522.89324429992 -0.000000002322 -1522.89324430026 -0.000000000346 -1522.89324430028 -0.000000000012 -1522.89324430033 -0.000000000060 -1522.89324430 13 1.516470749827e+03 -8.371763073442e+03 2.929208469512e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 939524096 MDV= 939326483 LenX= 939326483 LenY= 939229942 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 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 -88.282835 -18.769501 -18.748943 -18.748828 -14.097427 -14.018332 -13.999704 -9.982476 -9.972779 -9.959657 -9.959398 -9.953127 -9.951821 -9.951343 -9.950188 -9.942841 -9.940221 -9.937736 -9.937616 -9.937589 -9.935480 -9.935015 -9.930543 -9.930360 -9.920650 -9.920209 -7.874978 -5.894720 -5.892945 -5.892135 -0.967185 -0.953837 -0.943824 -0.863017 -0.862130 -0.852801 -0.802820 -0.779823 -0.735699 -0.714705 -0.712644 -0.709152 -0.696281 -0.692189 -0.665521 -0.624308 -0.612854 -0.602296 -0.591769 -0.577798 -0.566820 -0.557789 -0.531586 -0.517986 -0.488755 -0.483380 -0.471112 -0.468060 -0.457532 -0.444874 -0.435141 -0.434030 -0.431470 -0.429534 -0.424763 -0.422556 -0.420601 -0.414274 -0.409794 -0.400450 -0.393056 -0.388145 -0.382725 -0.376658 -0.369694 -0.368859 -0.362447 -0.356527 -0.352296 -0.347312 -0.339407 -0.330800 -0.323070 -0.321713 -0.318712 -0.303959 -0.271012 -0.268577 -0.247138 -0.237971 -0.234279 -0.226135 -0.224200 -0.223340 -0.218649 -0.215498 -0.204754 -0.193926 -0.093998 -0.073279 -0.062332 -0.056901 -0.047164 -0.014658 0.001132 0.016098 0.020471 0.045528 0.052751 0.061735 0.072481 0.077573 0.083099 0.085378 0.089642 0.095422 0.098151 0.101329 0.105270 0.108730 0.113405 0.117502 0.121339 0.132328 0.135329 0.137473 0.143890 0.144960 0.150355 0.155050 0.158199 0.159216 0.165052 0.174302 0.178193 0.180608 0.183409 0.191398 0.194570 0.197737 0.203776 0.209266 0.209941 0.220449 0.222173 0.224912 0.232702 0.235120 0.240169 0.246382 0.250254 0.257488 0.262850 0.266233 0.277432 0.285421 0.286516 0.293340 0.302576 0.308800 0.315182 0.317025 0.318193 0.321077 0.325783 0.330614 0.333520 0.337083 0.342982 0.348274 0.349311 0.352163 0.355162 0.362020 0.365685 0.372781 0.376458 0.378468 0.389874 0.393740 0.398440 0.405139 0.410415 0.417539 0.423402 0.427266 0.431910 0.438273 0.440926 0.460202 0.469209 0.480023 0.481162 0.483649 0.488110 0.503628 0.515373 0.528612 0.542591 0.552157 0.558875 0.569101 0.571132 0.577187 0.593023 0.596788 0.605816 0.617306 0.624063 0.633729 0.647161 0.648053 0.652831 0.668094 0.686899 0.698835 0.713230 0.719199 0.725683 0.734376 0.745914 0.765983 0.787403 0.789981 0.805910 0.813190 0.823654 0.842940 0.847093 0.855840 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0.81417 0.73270 0.62227 0.85376 0.93669 0.84950 0.12586 0.15239 0.07517 1.17426 0.81397 0.74622 0.33455 0.78112 0.92401 0.88887 -0.07890 -0.13261 0.19415 1.17440 0.81414 0.74344 0.62059 0.83213 0.94801 0.80824 0.11654 0.17920 0.08404 1.17440 0.81413 0.74346 0.62406 0.93983 0.76121 0.88749 0.17949 0.07820 0.12496 1.17434 0.81379 0.75450 0.51804 0.92098 0.85223 0.81609 -0.09986 0.11383 0.21111 1.17439 0.81404 0.77704 0.28156 0.93492 0.78736 0.84414 -0.02532 0.06082 0.19736 1.17437 0.81375 0.75511 0.49756 0.90775 0.92848 0.76371 -0.10820 -0.27207 0.21534 1.17433 0.81425 0.76106 0.45025 0.84835 0.93271 0.82627 0.03130 0.11944 0.22378 1.17435 0.81410 0.75226 0.55619 0.90436 0.94296 0.77818 0.00997 0.18119 0.22321 1.17438 0.81395 0.75333 0.57329 0.92682 0.93939 0.74231 0.06337 0.16363 0.22244 1.17437 0.81388 0.75081 0.60000 0.91384 0.95211 0.74786 0.01249 0.19047 0.23265 1.17435 0.81418 0.74975 0.54305 0.93245 0.90527 0.78742 0.10546 0.01117 0.23020 1.17446 0.81386 0.74493 0.61595 0.78436 0.94644 0.83670 -0.04157 -0.01323 0.25599 1.17439 0.81419 0.75550 0.51602 0.93997 0.89595 0.77236 0.09823 -0.01326 0.23075 1.17438 0.81400 0.75058 0.56529 0.92016 0.94556 0.75036 -0.01595 0.13941 0.22437 1.17438 0.81399 0.75068 0.55844 0.93591 0.92970 0.75086 0.05362 0.09367 0.22590 1.17432 0.81425 0.73385 0.78571 0.95161 0.96565 0.76497 0.23591 0.20645 0.11107 0.51173 0.27110 0.51080 0.23284 0.51331 0.27359 0.50958 0.29082 0.50998 0.30337 0.51317 0.24916 0.51529 0.26452 0.51164 0.29102 0.51123 0.28795 0.51517 0.26464 0.51332 0.24136 0.51001 0.22628 0.50961 0.20429 0.50559 0.18100 0.51260 0.25462 0.51376 0.24238 0.50750 0.20789 0.50720 0.20508 0.50215 0.23206 0.50146 0.20662 0.50224 0.23425 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 S O O O N N N 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 0.916146 -0.242716 -0.551367 -0.555945 -0.096776 -0.262123 -0.081978 -0.546983 -0.344215 -0.336806 0.354367 -0.320726 -0.327227 -0.075058 0.153702 0.324199 -0.181744 -0.336768 -0.372918 -0.388479 -0.253314 -0.117880 -0.184113 -0.268152 -0.287136 -0.743788 0.217162 0.256352 0.213104 0.199602 0.186645 0.237670 0.220193 0.197344 0.200819 0.220182 0.245320 0.263711 0.286102 0.313401 0.232780 0.243859 0.284612 0.287728 0.265793 0.291914 0.263504 0.00000 3.07542969e+00 -1.03424449e+00 2.30971331e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.8170 -2.6288 5.8707 10.1233 -171.1733 -172.5701 -159.6041 10.8676 -24.6834 -1.1319 -3.3908 -4.7876 8.1784 10.8676 -24.6834 -1.1319 528.4631 68.1859 -11.5887 93.6859 -39.8466 148.9755 36.1695 4.5964 61.0810 -52.1591 -12156.4921 -5836.5041 -819.3886 1387.7681 -717.8010 1384.3405 -606.1923 116.8509 -346.5709 -3023.7260 -2036.8321 -1083.0966 81.9115 -35.6914 266.9629 0 -1522.8932443 5.606E-9 2.686E-5 -2.5209813,-3.5594691,6.0804504,8.0798201,-18.3515113,-0.8415637 C01 [X(C19H21N3O3S1)] 3.0754297 -1.0342445 2.3097133 @ -0.000041315 -0.000024052 0.000010792 0.000007640 0.000018658 0.000000202 -0.000002613 0.000020918 -0.000000609 0.000010777 -0.000008224 -0.000003175 0.000050056 -0.000020009 0.000027700 -0.000025056 0.000029980 -0.000013033 -0.000084871 0.000012312 -0.000040653 -0.000028873 0.000032399 -0.000060747 0.000051718 -0.000018895 -0.000029573 -0.000031499 -0.000014306 0.000055177 0.000023263 0.000026942 0.000010326 0.000005671 -0.000023672 -0.000011147 -0.000006743 -0.000054441 -0.000015482 0.000070345 -0.000052295 -0.000008980 0.000066367 -0.000035491 0.000002136 -0.000081662 -0.000022619 0.000044160 0.000007084 -0.000009692 0.000032175 -0.000014485 0.000006205 -0.000012144 0.000029422 -0.000014497 -0.000006276 0.000071112 0.000076082 -0.000001242 -0.000003247 0.000032544 -0.000009493 0.000064609 -0.000024869 0.000007542 0.000004430 -0.000028910 0.000019758 -0.000041758 0.000028474 -0.000028510 -0.000079158 0.000023410 0.000035371 -0.000004046 -0.000003888 -0.000028133 -0.000023682 -0.000003585 -0.000001351 -0.000002708 -0.000015274 0.000021892 -0.000004218 0.000004147 0.000017335 -0.000031238 0.000022035 -0.000013546 -0.000028759 0.000024748 -0.000014210 0.000020392 0.000011091 -0.000003091 0.000005053 0.000002674 0.000004158 -0.000006621 0.000005344 0.000010110 0.000008535 0.000017959 0.000003610 0.000002271 0.000006445 0.000006959 0.000009071 -0.000002714 0.000000462 0.000007016 -0.000002852 0.000005074 -0.000014360 0.000006169 -0.000002775 0.000026993 -0.000018824 -0.000007068 0.000001368 -0.000006161 0.000003353 -0.000003901 0.000009695 -0.000005550 0.000005423 -0.000002505 0.000014445 0.000006197 -0.000006079 -0.000011384 0.000014880 0.000003948 0.000003997 -0.000005729 0.000010794 -0.000003627 -0.000003148 -0.000019115 -0.000004938 350.28659999999974 AuxInfo=1/0/N:26,23,21,18,19,20,24,25,17,9,10,12,13,8,16,22,11,15,14,7,5,6,3,4,2,1/E:(5,6)(7,8)(10,11)(12,13)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1,24.1/rA:47SOO1O1NNN2CCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s5;s5;s5;s6s8;s2s9;s2s10;s7s11;s6s7;s14;s6;s15;s16;s16;s17;s1;s18s21;s19s22;s20s22;s1;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s17;s18;s19;s20;s21;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000201131 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H21N3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 350.28659999999974 0 1 AuxInfo=1/0/N:26,23,21,18,19,20,24,25,17,9,10,12,13,8,16,22,11,15,14,7,5,6,3,4,2,1/E:(5,6)(7,8)(10,11)(12,13)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1,24.1/rA:47SOO1O1NNN2CCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s5;s5;s5;s6s8;s2s9;s2s10;s7s11;s6s7;s14;s6;s15;s16;s16;s17;s1;s18s21;s19s22;s20s22;s1;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s17;s18;s19;s20;s21;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1662.inp" -scrdir="/scratch/" chk=000201131-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 000201131 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 32 16 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000329 0.000070 0.094671 0.025181 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.620502e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2403.1906750283 310 720 310 98 98 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 47 47 47 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 0 350.28659999999974 AuxInfo=1/0/N:26,23,21,18,19,20,24,25,17,9,10,12,13,8,16,22,11,15,14,7,5,6,3,4,2,1/E:(5,6)(7,8)(10,11)(12,13)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1,24.1/rA:47SOO1O1NNN2CCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s5;s5;s5;s6s8;s2s9;s2s10;s7s11;s6s7;s14;s6;s15;s16;s16;s17;s1;s18s21;s19s22;s20s22;s1;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s17;s18;s19;s20;s21;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.072188 0.000000 1.637320 10.317573 0.000000 1.638456 8.519133 2.871189 0.000000 7.315042 2.900733 8.496862 7.245901 0.000000 8.358569 5.950858 9.071135 8.920025 3.518201 0.000000 6.945124 7.193086 7.334234 7.781605 4.627860 2.296812 0.000000 7.311194 4.306998 8.418030 7.550191 1.491550 2.555827 3.800834 0.000000 7.798230 2.480854 9.152553 7.517671 1.488261 4.806196 6.022018 2.460469 0.000000 8.366817 2.481284 9.421107 8.259120 1.486672 3.511648 4.873520 2.486667 2.447288 0.000000 7.148091 5.260929 8.005105 7.624685 2.513222 1.406704 2.329815 1.501562 3.821077 3.005840 0.000000 8.103700 1.471238 9.470677 7.531363 2.476954 5.945836 7.017234 3.814805 1.537960 2.872613 4.986821 0.000000 8.640770 1.472935 9.723677 8.257281 2.474153 4.975414 6.076026 3.829706 2.871504 1.536680 4.402421 2.404855 0.000000 6.159601 6.148425 6.829030 6.831001 3.449644 2.242249 1.398538 2.667269 4.777208 4.000933 1.420054 5.793789 5.181483 0.000000 8.208510 7.080720 8.670668 8.960501 4.642286 1.439702 1.355612 3.734032 6.023748 4.622331 2.290465 7.083059 5.957023 2.198301 0.000000 4.686166 6.416145 5.413585 5.398657 3.838143 3.688400 2.489402 3.338127 4.970340 4.668080 2.605305 5.828978 5.575542 1.473887 3.598238 0.000000 9.674057 6.028596 10.440586 10.159083 4.004570 1.390973 3.605328 3.154493 5.086434 3.694886 2.550549 6.216395 5.159826 3.617949 2.468336 5.037704 0.000000 9.469435 8.109760 9.797272 10.281853 5.871544 2.462440 2.525518 4.984506 7.232126 5.630086 3.627136 8.268594 6.935283 3.602916 1.421963 4.952757 2.848254 0.000000 4.155343 7.790715 4.520765 5.230874 5.261576 4.680366 2.886962 4.693993 6.358483 6.053159 3.826899 7.182340 6.915766 2.492263 4.202330 1.424316 6.065624 5.376634 0.000000 4.154924 5.611209 5.226411 4.486289 3.314926 4.458282 3.773675 3.256453 4.172949 4.355872 3.139300 4.836128 4.989691 2.533707 4.713640 1.424670 5.675323 6.115254 2.461060 0.000000 10.729382 7.185352 11.360026 11.306075 5.349036 2.398277 4.158238 4.531178 6.441322 4.870483 3.760187 7.510759 6.240049 4.573679 2.820418 6.044502 1.387668 2.455283 6.898045 6.847856 0.000000 1.894900 7.779121 2.860031 2.852849 5.707479 6.467123 5.094996 5.570371 6.397996 6.731510 5.280339 6.902275 7.204860 4.264994 6.331599 2.791583 7.791636 7.619499 2.409464 2.414415 8.834779 0.000000 10.643743 8.156142 11.073996 11.368611 6.161887 2.804009 3.741527 5.300615 7.408472 5.732707 4.188156 8.454189 7.058025 4.574074 2.435265 6.015576 2.455301 1.395777 6.610220 7.042703 1.436530 8.765498 0.000000 2.846097 8.406140 3.137757 4.109510 6.070994 6.021423 4.287371 5.676718 6.987151 6.976559 5.041267 7.661080 7.649118 3.794145 5.606861 2.462406 7.398920 6.774158 1.408628 2.846118 8.284854 1.405672 8.017532 0.000000 2.838567 6.427190 4.090403 3.095076 4.479134 5.849653 4.931972 4.551116 5.065209 5.560933 4.537564 5.507488 5.956602 3.820790 6.002500 2.459685 7.081044 7.378638 2.838468 1.411306 8.243828 1.403661 8.381012 2.474817 0.000000 1.917646 9.941589 2.853758 2.855782 8.014765 9.021174 7.756120 7.796583 8.301708 9.260960 7.790998 8.789288 9.683211 6.919671 8.959191 5.514115 10.283679 10.228082 4.980926 5.026477 11.370029 3.016267 11.351591 3.765127 3.816049 0.000000 8.350013 4.546803 9.468924 8.598262 2.162474 2.673642 4.413014 1.119987 2.731665 2.819390 2.153372 4.170971 4.226705 3.493616 4.033552 4.346057 2.776829 5.088052 5.640652 4.354021 4.130234 6.619972 5.125255 6.675915 5.622475 8.710553 0.000000 6.666934 4.852736 7.863081 6.944446 2.099297 3.335719 4.143648 1.107275 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1.110999 5.022570 6.052971 5.173417 5.701650 7.107910 6.425742 4.483134 6.785464 6.514169 7.428747 7.025631 5.299407 9.032728 4.764916 4.733878 4.072569 4.001831 3.096802 2.482931 3.663328 2.465995 0.000000 9.579155 2.062770 10.582595 9.194150 3.437889 5.399511 6.591488 4.662133 3.854726 2.189344 5.077618 3.332193 1.102053 5.874260 6.327709 6.402383 5.398046 7.129425 7.704689 5.943567 6.300287 8.132711 7.118118 8.498473 6.935493 10.699770 4.928971 5.512724 4.893201 4.106011 2.478143 2.558373 4.113821 3.662346 1.809077 0.000000 9.919897 5.383433 10.829221 10.270590 3.592814 2.127596 4.423701 2.871393 4.431707 3.280901 2.827198 5.574507 4.727095 4.133251 3.438075 5.431716 1.091625 3.938970 6.599694 5.824918 2.185528 8.077010 3.465947 7.857172 7.214893 10.463032 2.200614 3.805027 5.046156 4.076861 2.685510 3.182849 6.306317 6.199354 5.427769 4.984586 0.000000 9.577993 9.003300 9.723114 10.497161 6.750808 3.443296 2.819317 5.884936 8.150661 6.535649 4.451035 9.149175 7.769994 4.121250 2.160823 5.304299 3.940288 1.092542 5.456753 6.576164 3.463773 7.794593 2.186587 6.802672 7.736033 10.378758 6.083109 6.459399 8.507757 8.359746 6.691124 5.606367 10.155384 9.238944 7.835815 7.952237 5.030479 0.000000 5.029009 8.486206 5.135754 6.216001 5.885629 4.602777 2.509724 5.160268 7.081917 6.537990 4.054563 7.983913 7.511746 2.669338 3.825272 2.168584 5.966357 4.803088 1.093953 3.441599 6.605453 3.414458 6.114957 2.183255 3.931862 5.776031 5.996214 4.988067 6.902900 7.779342 7.260688 5.905782 8.941208 7.601606 7.089046 8.213007 6.649296 4.712972 0.000000 5.017646 4.530198 6.188973 5.069439 2.312071 4.222991 4.100862 2.595029 3.126615 3.415003 2.862377 3.755792 3.992606 2.759701 4.778880 2.184636 5.273845 6.181886 3.451807 1.097907 6.536355 3.415637 6.932078 3.941752 2.180462 5.850868 3.692431 2.387362 2.963077 4.109779 4.347883 3.470519 4.671279 3.298406 3.570454 4.996840 5.251471 6.789368 4.339430 0.000000 11.741315 7.510481 12.416734 12.266591 5.964614 3.382797 5.249264 5.227568 6.908191 5.372304 4.673435 7.939191 6.669933 5.604834 3.913458 7.066340 2.139298 3.445365 7.965234 7.790751 1.093050 9.849416 2.203297 9.344313 9.196193 12.349581 4.648565 6.116536 7.551314 6.527886 4.755826 4.943989 8.687740 8.540288 7.341514 6.615907 2.510640 4.374486 7.690738 7.393450 0.000000 11.611482 9.095832 11.961047 12.376466 7.220894 3.897582 4.669802 6.381422 8.450654 6.710455 5.281189 9.469575 7.983038 5.611683 3.431591 7.029824 3.436747 2.163963 7.530165 8.098397 2.193423 9.747713 1.093896 8.931659 9.419972 12.327837 6.155039 7.160198 8.989102 8.338769 6.448292 5.936534 10.369566 9.835373 8.372645 7.947785 4.365946 2.534055 6.946056 8.010399 2.531904 0.000000 2.951554 9.481363 2.684949 4.432416 7.154425 6.866819 4.947394 6.713996 8.080484 8.025564 5.993871 8.746306 8.694002 4.683382 6.289660 3.464771 8.251024 7.334297 2.192701 3.940088 9.040365 2.176036 8.639287 1.095210 3.456571 3.770393 7.684790 6.254437 7.665311 8.960794 8.911925 7.566918 9.594517 8.101393 8.041875 9.514160 8.781026 7.215486 2.548099 5.034646 10.116203 9.486196 0.000000 2.932342 6.200255 4.384983 2.603602 4.666425 6.606021 5.910284 4.994895 4.972233 5.772413 5.245612 5.176322 5.934452 4.724732 6.903997 3.463724 7.751665 8.297772 3.932398 2.195641 8.979272 2.170159 9.228603 3.454042 1.095493 3.857299 6.034627 4.430590 4.429247 6.032971 6.748099 5.871937 5.814537 4.327923 5.230417 6.944619 7.760076 8.712607 5.025545 2.540253 9.880511 10.285248 4.339463 0.000000 2.473112 10.395019 2.983837 3.765564 8.233135 8.814561 7.426209 7.826045 8.634835 9.472437 7.677605 9.277064 10.046019 6.727960 8.637837 5.390490 10.092346 9.836559 4.662368 5.179347 11.100197 3.158321 10.990625 3.494645 4.153576 1.098479 8.699486 6.973438 7.849345 9.488591 10.305081 9.372197 9.828771 8.603426 9.446125 11.047548 10.351431 9.919197 5.300980 6.098704 12.095571 11.925908 3.315376 4.452591 0.000000 2.440407 10.760053 3.055127 3.056223 8.983485 10.099537 8.800704 8.838738 9.206243 10.218321 8.860654 9.592186 10.549113 7.981096 10.023324 6.556132 11.365353 11.284091 5.985871 6.020371 12.455271 3.942207 12.424861 4.701269 4.737140 1.098994 9.758022 7.985035 8.388179 10.131974 11.116449 10.214982 10.033743 8.793306 9.852169 11.561509 11.534592 11.405361 6.756675 6.812252 13.437116 13.395764 4.572305 4.633864 1.824257 0.000000 2.473575 9.296874 3.763898 2.987375 7.429809 8.714173 7.710030 7.237516 7.559924 8.752382 7.424956 8.063140 9.170118 6.727897 8.823249 5.379655 9.905863 10.145964 5.113086 4.714679 11.063559 3.153266 11.179567 4.086287 3.561207 1.098459 8.100350 6.318637 6.685347 8.431545 9.580154 8.849491 8.477540 7.366798 8.591349 10.223591 9.980018 10.409273 5.992508 5.398218 11.995958 12.192060 4.349753 3.446457 1.831771 1.824290 0.000000 C19H21N3O3S 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 0 350.28659999999974 AuxInfo=1/0/N:26,23,21,18,19,20,24,25,17,9,10,12,13,8,16,22,11,15,14,7,5,6,3,4,2,1/E:(5,6)(7,8)(10,11)(12,13)(23,24)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.3,16.3,17.3,18.3,19.3,20.2,23.1,24.1/rA:47SOO1O1NNN2CCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s5;s5;s5;s6s8;s2s9;s2s10;s7s11;s6s7;s14;s6;s15;s16;s16;s17;s1;s18s21;s19s22;s20s22;s1;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s17;s18;s19;s20;s21;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2503774 0.1032266 0.0775254 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= 20503 NPrTT= 103893 LenC2= 16766 LenP2D= 51192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 6.43D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 293 293 293 293 295 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1522.21243823601 -1521.76961498273 0.442823253276 -1522.54110788548 -0.771492902746 -1522.24606581499 0.295042070483 -1522.84711157721 -0.601045762220 -1522.83824874352 0.008862833695 -1522.84069386561 -0.002445122095 -1522.89122759307 -0.050533727461 -1522.89305197981 -0.001824386736 -1522.89321647824 -0.000164498431 -1522.89324759833 -0.000031120091 -1522.89332735620 -0.000079757864 -1522.89333363611 -0.000006279918 -1522.89332729439 0.000006341722 -1522.89333984941 -0.000012555016 -1522.89334054537 -0.000000695963 -1522.89334059048 -0.000000045111 -1522.89334059259 -0.000000002112 -1522.89334059272 -0.000000000127 -1522.89334059280 -0.000000000080 -1522.89334059 20 1.516470203549e+03 -8.371762685362e+03 2.929208466192e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311176 IEndB= 311176 NGot= 939524096 MDV= 939325971 LenX= 939325971 LenY= 939229430 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523312 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= 700000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.08D-14 1.00D-09 XBig12= 9.66D+02 1.57D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.08D-14 1.00D-09 XBig12= 3.09D+02 4.94D+00. 141 vectors produced by pass 2 Test12= 2.08D-14 1.00D-09 XBig12= 1.12D+00 1.49D-01. 141 vectors produced by pass 3 Test12= 2.08D-14 1.00D-09 XBig12= 8.06D-04 3.39D-03. 107 vectors produced by pass 4 Test12= 2.08D-14 1.00D-09 XBig12= 2.04D-07 6.18D-05. 11 vectors produced by pass 5 Test12= 2.08D-14 1.00D-09 XBig12= 2.08D-11 4.11D-07. 3 vectors produced by pass 6 Test12= 2.08D-14 1.00D-09 XBig12= 4.37D-15 8.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 685 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 285.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 416.667 38.262 275.702 0.358 21.943 162.915 729.085 46.163 580.178 -27.994 72.240 298.374 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8169.900S Sat Nov 4 09:26:13 2017 -88.28283 -18.76952 -18.74894 -18.74883 -14.09744 -14.01835 -13.99971 -9.98248 -9.97278 -9.95965 -9.95940 -9.95313 -9.95183 -9.95134 -9.95021 -9.94284 -9.94023 -9.93773 -9.93763 -9.93759 -9.93548 -9.93501 -9.93055 -9.93036 -9.92066 -9.92021 -7.87497 -5.89472 -5.89294 -5.89213 -0.96719 -0.95383 -0.94384 -0.86302 -0.86213 -0.85280 -0.80282 -0.77982 -0.73570 -0.71470 -0.71265 -0.70915 -0.69628 -0.69219 -0.66552 -0.62431 -0.61285 -0.60231 -0.59177 -0.57780 -0.56682 -0.55779 -0.53159 -0.51799 -0.48875 -0.48338 -0.47112 -0.46808 -0.45753 -0.44487 -0.43514 -0.43403 -0.43147 -0.42954 -0.42476 -0.42256 -0.42060 -0.41428 -0.40979 -0.40045 -0.39306 -0.38814 -0.38272 -0.37666 -0.36969 -0.36886 -0.36245 -0.35652 -0.35230 -0.34731 -0.33941 -0.33080 -0.32307 -0.32172 -0.31871 -0.30395 -0.27101 -0.26858 -0.24714 -0.23797 -0.23428 -0.22613 -0.22420 -0.22334 -0.21864 -0.21550 -0.20475 -0.19392 -0.09400 -0.07328 -0.06233 -0.05690 -0.04716 -0.01466 0.00113 0.01610 0.02049 0.04551 0.05275 0.06173 0.07247 0.07757 0.08310 0.08538 0.08964 0.09542 0.09814 0.10131 0.10527 0.10870 0.11341 0.11749 0.12134 0.13233 0.13533 0.13748 0.14389 0.14496 0.15036 0.15505 0.15819 0.15921 0.16505 0.17429 0.17820 0.18059 0.18341 0.19139 0.19455 0.19773 0.20378 0.20925 0.20992 0.22045 0.22217 0.22491 0.23270 0.23511 0.24020 0.24638 0.25027 0.25749 0.26283 0.26623 0.27742 0.28543 0.28647 0.29335 0.30256 0.30880 0.31514 0.31704 0.31819 0.32107 0.32576 0.33063 0.33351 0.33708 0.34297 0.34829 0.34931 0.35215 0.35516 0.36199 0.36567 0.37277 0.37645 0.37846 0.38985 0.39374 0.39844 0.40513 0.41038 0.41754 0.42334 0.42728 0.43189 0.43826 0.44091 0.46020 0.46921 0.48001 0.48116 0.48365 0.48809 0.50360 0.51537 0.52861 0.54259 0.55213 0.55888 0.56911 0.57115 0.57713 0.59303 0.59676 0.60580 0.61730 0.62406 0.63373 0.64714 0.64805 0.65283 0.66810 0.68691 0.69881 0.71322 0.71919 0.72570 0.73437 0.74592 0.76596 0.78741 0.78998 0.80591 0.81318 0.82365 0.84291 0.84711 0.85584 0.87966 0.88333 0.88696 0.89329 0.90216 0.90828 0.90955 0.92202 0.93438 0.94813 0.96292 0.96703 0.98145 0.98581 0.99528 1.00568 1.01944 1.03173 1.04361 1.04910 1.05228 1.06908 1.07732 1.08249 1.09506 1.09845 1.10626 1.11549 1.12541 1.15048 1.16125 1.17000 1.17639 1.21085 1.21980 1.23547 1.24850 1.27906 1.30846 1.35392 1.38096 1.38759 1.42602 1.43868 1.48409 1.49310 1.54173 1.55739 1.59580 1.70228 5.06741 5.10147 5.12432 7.39038 22.29815 22.37422 22.45284 22.46633 22.49427 22.51543 22.53848 22.54332 22.56568 22.57371 22.59125 22.62031 22.63054 22.64999 22.66916 22.70540 22.72137 22.74037 22.78140 31.45722 31.51838 31.58475 41.42830 41.45126 41.51316 191.63658 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 S O O O N N N 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 0.916203 -0.242706 -0.551400 -0.555952 -0.096803 -0.262264 -0.081976 -0.547258 -0.344348 -0.336863 0.354488 -0.320629 -0.327315 -0.074915 0.153641 0.324040 -0.181575 -0.336775 -0.372852 -0.388413 -0.253379 -0.117735 -0.184066 -0.268308 -0.287010 -0.743801 0.217176 0.256377 0.213155 0.199659 0.186676 0.237732 0.220175 0.197335 0.200853 0.220203 0.245294 0.263681 0.286096 0.313395 0.232796 0.243847 0.284623 0.287688 0.265790 0.291917 0.263503 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 S O O O N N N C C C C C C C C C C C C C C C C C C C 0.916203 -0.242706 -0.551400 -0.555952 -0.096803 -0.262264 -0.081976 -0.073705 0.068467 0.087545 0.354488 0.096882 0.093740 -0.074915 0.153641 0.324040 0.063719 -0.073094 -0.086756 -0.075018 -0.020583 -0.117735 0.059781 0.016315 0.000678 0.077408 0.00000 -3.12587683e+00 -2.91246834e-01 2.45116207e+00 4.16666863e+02 3.82618822e+01 2.75701797e+02 3.58083163e-01 2.19434932e+01 1.62915219e+02 -5.9507 -0.0013 -0.0010 0.0007 4.5787 7.5147 22.0553 32.4261 33.5877 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.0276 32.2804 33.2189 43.2639 58.9413 61.4617 86.1335 91.7787 127.7499 131.0478 156.5161 160.7811 168.0379 173.6287 223.0176 234.4200 245.0153 257.4467 285.7225 298.3380 313.1878 322.5506 332.5332 336.5620 373.8027 385.8491 398.8872 418.3777 430.4536 441.2400 464.8665 472.3375 520.0868 567.0273 574.0905 578.9677 593.6218 605.3647 610.1379 624.4250 689.1298 691.1253 738.3788 744.5198 749.3255 752.1171 776.5491 785.6705 797.9535 809.8605 836.1167 845.8014 865.3428 880.0241 881.7400 886.4640 912.1096 928.0728 964.5852 973.1345 973.9832 990.5233 993.1271 996.1926 1004.3566 1011.8701 1026.1208 1026.2142 1043.6366 1053.5800 1055.2284 1084.5274 1100.8332 1108.2965 1114.4163 1120.5217 1142.5235 1153.5027 1174.2475 1191.1671 1192.3651 1208.7495 1242.3402 1253.9930 1265.8667 1280.4345 1290.0221 1298.7859 1302.8023 1327.7622 1335.1728 1340.6794 1354.5099 1362.8160 1368.1490 1372.4835 1384.8663 1396.9582 1407.9050 1411.6238 1420.3286 1441.7425 1445.7393 1448.8561 1453.9980 1459.9214 1467.5215 1476.0388 1505.2467 1524.1334 1541.4410 1583.1669 1601.0575 1635.3857 2848.2618 2859.4031 2873.6484 2957.5951 2963.4401 3004.7205 3018.9532 3029.0221 3039.8247 3084.9816 3088.5282 3090.4465 3148.0731 3149.0061 3157.2832 3170.7622 3171.4683 3178.8885 3182.8999 3186.4421 3194.6160 5.4730 4.1732 6.4928 4.2842 4.7341 4.7727 4.3472 4.6593 4.1469 4.0512 1.4424 4.0319 3.1800 6.2121 4.0050 3.6481 4.6065 2.3981 3.8921 5.2926 4.7905 4.9126 5.2453 3.0095 5.1606 4.6477 1.8845 3.0489 7.7527 3.5642 4.3611 3.2913 3.7690 4.1244 4.7034 4.9685 5.5384 3.1177 4.1330 6.3094 5.0982 6.7786 2.5710 2.7486 2.2917 4.1509 5.1512 10.8509 4.5940 3.8118 1.4230 1.5783 1.4157 4.2163 1.9803 1.8314 2.5953 1.3424 1.5281 1.3343 2.1269 1.4671 2.6649 3.8059 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