Gaussian 09 GINC-KIMIK2019 CBGUSER 000199376 EM64L-G09RevD.01 2-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 296.2374999999998 0 1 AuxInfo=1/0/N:11,14,23,24,19,21,20,22,15,17,16,18,9,10,7,8,5,4,12,13,6,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3/rA:52ONNCCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s1s4;s2;s2;s3s7;s3s8;s4;s6;s6;s3;s12;s13;s12;s13;s15;s16;s17;s18;s19s21;s20s22;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s1;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-959.inp" -scrdir="/scratch/" chk=000199376.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 000199376 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 14 14 12 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 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 6 39 5 7 8 9 10 14 5 6 11 25 26 27 12 13 9 28 29 10 30 31 32 33 34 35 36 37 38 15 17 16 18 40 41 42 19 43 20 44 21 45 22 46 23 47 24 48 23 49 24 50 51 52 1.4497 0.9768 1.5007 1.5006 1.5014 1.5007 1.5006 1.4935 1.5488 1.5611 1.5292 1.1199 1.1119 1.1124 1.5275 1.5251 1.5415 1.1122 1.1117 1.542 1.1107 1.112 1.1119 1.1105 1.1106 1.1119 1.0988 1.097 1.0959 1.403 1.4012 1.4026 1.4018 1.1019 1.0998 1.1019 1.3966 1.093 1.3974 1.0881 1.3983 1.089 1.3975 1.0932 1.3988 1.0887 1.3986 1.0883 1.398 1.0886 1.3982 1.0884 1.0882 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A92 A93 A94 A95 A96 A97 6 5 5 7 9 9 10 5 5 5 6 6 11 2 2 2 4 4 26 1 1 1 4 4 12 2 2 2 9 9 28 2 2 2 10 10 30 3 3 3 7 7 32 3 3 3 8 8 34 4 4 4 36 36 37 6 6 15 6 6 16 3 3 3 40 40 41 12 12 19 13 13 20 12 12 21 13 13 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 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 39 7 8 8 10 14 14 6 11 25 11 25 25 4 26 27 26 27 27 4 12 13 12 13 13 9 28 29 28 29 29 10 30 31 30 31 31 7 32 33 32 33 33 8 34 35 34 35 35 36 37 38 37 38 38 15 17 17 16 18 18 40 41 42 41 42 42 19 43 43 20 44 44 21 45 45 22 46 46 23 47 47 24 48 48 23 49 49 24 50 50 21 51 51 22 52 52 110.4335 111.1225 110.344 109.4307 109.4936 110.3796 110.3695 111.1665 110.6334 108.7122 110.1755 107.7685 108.2828 109.6789 112.6047 108.2997 110.6272 108.9223 106.577 108.9573 107.8559 104.7044 114.1628 111.1432 109.5331 109.4539 112.8173 108.1232 109.6174 109.1886 107.5592 109.3747 108.2971 112.8647 109.0948 109.5322 107.5967 109.3117 112.94 108.1905 109.6214 109.2849 107.415 109.3825 108.1975 112.9399 109.2324 109.5916 107.416 110.5396 111.5566 111.588 107.9384 107.8333 107.207 118.6277 121.9436 119.405 120.0796 120.2473 119.6725 108.9252 115.0997 108.9233 108.3596 106.8702 108.3565 120.3364 119.253 120.4084 120.0196 120.3925 119.5856 120.1731 120.4504 119.3765 120.1039 119.4989 120.3971 120.0804 119.8852 120.0335 120.2302 119.8003 119.9693 120.2262 119.8132 119.9605 120.1736 119.7891 120.0373 119.7734 120.1056 120.1205 119.7999 120.0819 120.1181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 39 39 39 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 10 10 10 14 14 14 9 9 9 14 14 14 9 9 9 10 10 10 6 6 6 11 11 11 25 25 25 5 5 5 11 11 11 25 25 25 5 5 5 6 6 6 25 25 25 1 1 4 4 13 13 1 1 4 4 12 12 2 2 2 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 6 6 17 17 6 6 15 15 6 6 18 18 6 6 16 16 12 12 43 43 13 13 44 44 12 12 45 45 13 13 46 46 15 15 47 47 16 16 48 48 17 17 49 49 18 18 50 50 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 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 6 6 6 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 4 12 13 4 26 27 4 26 27 9 28 29 9 28 29 10 30 31 10 30 31 7 32 33 7 32 33 8 34 35 8 34 35 40 41 42 40 41 42 2 26 27 2 26 27 2 26 27 1 12 13 1 12 13 1 12 13 36 37 38 36 37 38 36 37 38 15 17 15 17 15 17 16 18 16 18 16 18 3 32 33 3 32 33 3 32 33 3 34 35 3 34 35 3 34 35 19 43 19 43 21 45 21 45 20 44 20 44 22 46 22 46 23 47 23 47 24 48 24 48 23 49 23 49 24 50 24 50 21 51 21 51 22 52 22 52 19 51 19 51 20 52 20 52 55.3831 -69.0443 174.3591 76.1719 -47.482 -165.0759 -162.2544 74.0916 -43.5023 -177.7166 59.9464 -58.8756 60.1777 -62.1593 179.0188 177.3244 58.54 -60.4727 -60.1045 -178.8889 62.0984 60.1927 -62.1305 179.1079 -178.1123 59.5645 -59.1971 -60.2115 -179.1079 62.1247 178.0874 59.191 -59.5764 61.3035 -60.5878 177.5263 -177.521 60.5876 -61.2983 -166.6861 -41.8804 74.947 70.5624 -164.6319 -47.8045 -48.2183 76.5874 -166.5852 -64.0602 56.5667 -178.9329 58.9547 179.5817 -55.9179 176.9051 -62.468 62.0324 -48.1389 71.9705 -168.1364 -171.4653 -51.3559 68.5371 70.9019 -168.9887 -49.0956 -26.742 155.043 -147.9806 33.8044 86.6643 -91.5507 173.8896 -6.4074 -68.6203 111.0827 58.456 -121.841 -60.1519 64.139 -178.3855 64.0778 -171.6314 -54.1558 -178.3307 -54.0399 63.4357 60.0912 178.3439 -64.2272 178.3792 -63.3681 54.0609 -64.0879 54.1648 171.5938 -179.1162 0.3442 -0.8548 178.6055 178.9836 -1.0337 0.782 -179.2352 179.5491 -1.0098 -0.1556 179.2854 -179.6451 0.4313 0.0591 -179.8644 0.3654 -179.9755 -179.0886 0.5705 0.0997 179.9372 -179.3458 0.4916 -0.2219 179.8928 179.7952 -0.0901 0.0938 -179.8982 -179.9833 0.0246 0.2017 179.9451 -179.4569 0.2865 0.0533 179.9445 -179.7839 0.1073 -0.2735 179.9832 179.6116 -0.1317 -0.1501 179.9587 179.8419 -0.0493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 305 312 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 101164 LenC2= 17422 LenP2D= 53924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 8.24D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 305 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00259 0.00373 0.00380 0.00431 0.00454 0.00482 0.00546 0.00634 0.00718 0.00733 0.00911 0.01124 0.01440 0.01532 0.02052 0.02068 0.02088 0.02093 0.02095 0.02104 0.02108 0.02110 0.02112 0.02113 0.02114 0.02116 0.02116 0.02119 0.02122 0.02148 0.02220 0.02526 0.03631 0.04022 0.04220 0.04440 0.04673 0.04937 0.05158 0.05301 0.05308 0.05511 0.05600 0.05753 0.05808 0.05974 0.06044 0.06837 0.07239 0.07517 0.07765 0.08650 0.08738 0.08855 0.08879 0.08936 0.09267 0.09436 0.09777 0.12588 0.12743 0.14272 0.14993 0.15570 0.15908 0.15934 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16011 0.16015 0.16031 0.16064 0.16206 0.16547 0.16863 0.17521 0.18156 0.18815 0.20187 0.21555 0.21994 0.22000 0.22024 0.22141 0.23488 0.23991 0.24159 0.25104 0.27117 0.27215 0.27496 0.28131 0.28364 0.29048 0.29562 0.30011 0.30514 0.31216 0.31482 0.31993 0.32111 0.32338 0.32374 0.32391 0.32401 0.32420 0.32509 0.32535 0.32547 0.32583 0.32854 0.33044 0.33465 0.33476 0.33577 0.33847 0.33933 0.34132 0.34304 0.34483 0.34634 0.34962 0.34984 0.34997 0.35015 0.35042 0.35084 0.35143 0.35972 0.39074 0.41669 0.41714 0.41914 0.42346 0.45348 0.45527 0.45639 0.45754 0.45907 0.46074 0.46140 0.49200 0.51904 RFO step: Lambda=-1.07172651D-07. 1 2 0.00110804 0.00000039 0.00000028 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 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 A92 A93 A94 A95 A96 A97 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 2.81169 1.87181 2.80378 2.80423 2.80619 2.79925 2.80040 2.78680 2.93857 2.97458 2.91852 2.09352 2.11513 2.09427 2.92807 2.91455 2.90607 2.11635 2.08921 2.90466 2.09013 2.11560 2.11765 2.09099 2.09080 2.11762 2.08610 2.08885 2.08468 2.68477 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0.00006 0.00009 -0.00014 -0.00019 -0.00013 -0.00018 0.00012 0.00000 -0.00001 -0.00013 -0.00002 0.00003 0.00008 0.00013 -0.00011 0.00001 -0.00014 -0.00002 2.81185 1.87191 2.80380 2.80427 2.80626 2.79933 2.80050 2.78684 2.93843 2.97459 2.91868 2.09354 2.11519 2.09421 2.92810 2.91452 2.90599 2.11642 2.08920 2.90457 2.09010 2.11566 2.11776 2.09095 2.09076 2.11772 2.08605 2.08886 2.08461 2.68472 2.67958 2.67928 2.67393 2.08821 2.11679 2.08810 2.66656 2.06955 2.66730 2.07181 2.67100 2.06959 2.67178 2.06509 2.67274 2.07121 2.67350 2.07123 2.66916 2.07119 2.67058 2.07155 2.07061 2.07105 1.88003 1.98069 1.96163 1.92002 1.92535 1.96372 1.96409 1.94015 1.91416 1.90233 1.95522 1.87042 1.87942 1.96922 1.94044 1.86712 1.92926 1.87924 1.87391 1.89299 1.89514 1.84641 1.99239 1.92458 1.90638 1.92879 1.94146 1.90792 1.90036 1.89739 1.88695 1.92847 1.89564 1.94777 1.90807 1.89479 1.88839 1.92791 1.94676 1.89694 1.89572 1.90970 1.88613 1.92623 1.89773 1.94597 1.91026 1.89674 1.88629 1.89926 1.92548 1.95408 1.89956 1.89958 1.88504 2.06392 2.15444 2.06377 2.09103 2.11465 2.07731 1.91403 1.97880 1.91393 1.88486 1.88502 1.88469 2.11185 2.07280 2.09846 2.10542 2.09455 2.08305 2.10944 2.10382 2.06991 2.10060 2.07307 2.10950 2.09862 2.08972 2.09482 2.09743 2.09008 2.09563 2.10103 2.08725 2.09491 2.10213 2.08740 2.09366 2.08163 2.10130 2.10025 2.08345 2.09902 2.10071 1.28916 -0.88495 -2.92942 1.32635 -0.85254 -2.89346 -2.76420 1.34009 -0.70083 -3.06254 1.10755 -0.97496 1.00600 -1.10709 3.09358 3.04943 0.95660 -1.12369 -1.00849 -3.10131 1.10158 1.00600 -1.10418 3.10129 -3.06813 1.10489 -0.97283 -1.00767 -3.10313 1.10212 3.06666 0.97120 -1.10674 1.01361 -1.09455 3.08076 -3.08146 1.09356 -1.01431 -2.92874 -0.74376 1.29818 1.18263 -2.91557 -0.87363 -0.87093 1.31405 -2.92719 -1.00542 1.10981 -3.01975 1.14300 -3.02495 -0.87133 -3.08246 -0.96723 1.18640 -0.81899 1.26386 -2.91945 -2.98202 -0.89916 1.20071 1.24882 -2.95151 -0.85164 -0.64384 2.54806 -2.75788 0.43402 1.36188 -1.72941 3.02202 -0.14086 -1.21773 1.90258 0.98513 -2.17775 -1.00828 1.13203 -3.09589 1.12905 -3.01382 -0.95856 -3.10219 -0.96188 1.09338 1.01187 3.09977 -1.12705 3.09720 -1.09808 0.95828 -1.12945 0.95845 3.01482 -3.10314 0.02493 -0.00920 3.11887 3.09921 -0.04728 0.00792 -3.13858 3.11300 -0.04845 -0.00776 3.11398 -3.11807 0.02692 0.00240 -3.13580 0.00444 3.13869 -3.12343 0.01082 0.00632 3.13857 -3.11555 0.01671 -0.00189 3.13754 -3.13868 0.00075 0.00444 -3.13974 -3.14063 -0.00162 0.00179 3.14056 -3.13243 0.00633 0.00057 3.13719 -3.13166 0.00496 -0.00306 3.14136 3.14071 0.00194 -0.00592 3.14065 3.13827 0.00165 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000013 0.005407 0.001108 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.502015e-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 R52 R53 R54 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 6 39 5 7 8 9 10 14 5 6 11 25 26 27 12 13 9 28 29 10 30 31 32 33 34 35 36 37 38 15 17 16 18 40 41 42 19 43 20 44 21 45 22 46 23 47 24 48 23 49 24 50 51 52 1.4879 0.9905 1.4837 1.4839 1.485 1.4813 1.4819 1.4747 1.555 1.5741 1.5444 1.1078 1.1193 1.1082 1.5495 1.5423 1.5378 1.1199 1.1056 1.5371 1.1061 1.1195 1.1206 1.1065 1.1064 1.1206 1.1039 1.1054 1.1032 1.4207 1.418 1.4178 1.415 1.1051 1.1201 1.105 1.4111 1.0952 1.4115 1.0963 1.4135 1.0952 1.4138 1.0928 1.4144 1.096 1.4148 1.0961 1.4125 1.096 1.4132 1.0962 1.0957 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A92 A93 A94 A95 A96 A97 6 5 5 7 9 9 10 5 5 5 6 6 11 2 2 2 4 4 26 1 1 1 4 4 12 2 2 2 9 9 28 2 2 2 10 10 30 3 3 3 7 7 32 3 3 3 8 8 34 4 4 4 36 36 37 6 6 15 6 6 16 3 3 3 40 40 41 12 12 19 13 13 20 12 12 21 13 13 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 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 39 7 8 8 10 14 14 6 11 25 11 25 25 4 26 27 26 27 27 4 12 13 12 13 13 9 28 29 28 29 29 10 30 31 30 31 31 7 32 33 32 33 33 8 34 35 34 35 35 36 37 38 37 38 38 15 17 17 16 18 18 40 41 42 41 42 42 19 43 43 20 44 44 21 45 45 22 46 46 23 47 47 24 48 48 23 49 49 24 50 50 21 51 51 22 52 52 107.7162 113.4848 112.3916 110.0082 110.3147 112.512 112.532 111.1669 109.6739 108.9944 112.0223 107.1678 107.6812 112.8314 111.1836 106.9834 110.5373 107.6642 107.3617 108.4552 108.5952 105.7777 114.1504 110.2659 109.2439 110.5121 111.2399 109.3168 108.8818 108.7093 108.1134 110.496 108.6133 111.6022 109.3212 108.5611 108.196 110.4563 111.5447 108.6854 108.6198 109.4175 108.067 110.3597 108.7305 111.5017 109.4489 108.6764 108.0768 108.8271 110.3309 111.9662 108.8337 108.8219 108.0015 118.2655 123.4265 118.2472 119.8093 121.1567 119.0225 109.6644 113.3809 109.6589 107.9988 107.9931 107.9888 120.9972 118.7658 120.2324 120.6304 120.0059 119.354 120.8628 120.5337 118.603 120.356 118.7788 120.8649 120.2426 119.735 120.0211 120.1733 119.7537 120.0708 120.3777 119.5927 120.0295 120.4411 119.6018 119.9569 119.2704 120.3935 120.3359 119.3748 120.2647 120.3599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 39 39 39 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 10 10 10 14 14 14 9 9 9 14 14 14 9 9 9 10 10 10 6 6 6 11 11 11 25 25 25 5 5 5 11 11 11 25 25 25 5 5 5 6 6 6 25 25 25 1 1 4 4 13 13 1 1 4 4 12 12 2 2 2 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 6 6 17 17 6 6 15 15 6 6 18 18 6 6 16 16 12 12 43 43 13 13 44 44 12 12 45 45 13 13 46 46 15 15 47 47 16 16 48 48 17 17 49 49 18 18 50 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 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 6 6 6 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 4 12 13 4 26 27 4 26 27 9 28 29 9 28 29 10 30 31 10 30 31 7 32 33 7 32 33 8 34 35 8 34 35 40 41 42 40 41 42 2 26 27 2 26 27 2 26 27 1 12 13 1 12 13 1 12 13 36 37 38 36 37 38 36 37 38 15 17 15 17 15 17 16 18 16 18 16 18 3 32 33 3 32 33 3 32 33 3 34 35 3 34 35 3 34 35 19 43 19 43 21 45 21 45 20 44 20 44 22 46 22 46 23 47 23 47 24 48 24 48 23 49 23 49 24 50 24 50 21 51 21 51 22 52 22 52 19 51 19 51 20 52 20 73.8283 -50.7375 -167.8938 76.0336 -48.8131 -165.7483 -158.3404 76.8129 -40.1224 -175.4765 63.4513 -55.8693 57.6369 -63.4353 177.2442 174.7255 54.8171 -64.3762 -57.7783 -177.6867 63.12 57.6506 -63.2564 177.6983 -175.783 63.31 -55.7353 -57.7444 -177.8002 63.1396 175.7004 55.6446 -63.4156 58.0857 -62.7104 176.5101 -176.5469 62.657 -58.1225 -167.763 -42.5648 74.4181 67.8023 -166.9995 -50.0166 -49.8559 75.3422 -167.6749 -57.6478 63.5537 -173.0384 65.4492 -173.3494 -49.9415 -176.6552 -55.4538 67.9542 -46.9257 72.419 -167.2616 -170.8619 -51.5171 68.8023 71.5489 -169.1064 -48.787 -36.9033 145.9837 -158.0273 24.8598 78.0141 -99.0989 173.1888 -8.0551 -69.7467 109.0094 56.47 -124.7739 -57.7739 64.86 -177.3806 64.6891 -172.6771 -54.9176 -177.7468 -55.1129 62.6465 57.9772 177.5996 -64.5787 177.4589 -62.9187 54.9031 -64.7148 54.9076 172.7293 -177.7986 1.4121 -0.5337 178.6769 177.5832 -2.7028 0.4698 -179.8163 178.3434 -2.7957 -0.4393 178.4216 -178.6343 1.5639 0.1314 -179.6704 0.249 179.8291 -178.9502 0.63 0.363 179.8204 -178.5053 0.9521 -0.1219 179.7599 -179.8412 0.0405 0.2542 -179.8956 -179.9482 -0.098 0.111 179.9521 -179.4679 0.3732 0.0255 179.7478 -179.4301 0.2922 -0.174 179.9848 179.9447 0.1036 -0.3325 179.9455 179.8178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2374999999998 AuxInfo=1/0/N:11,14,23,24,19,21,20,22,15,17,16,18,9,10,7,8,5,4,12,13,6,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3/rA:52ONNCCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s1s4;s2;s2;s3s7;s3s8;s4;s6;s6;s3;s12;s13;s12;s13;s15;s16;s17;s18;s19s21;s20s22;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s1;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3582079 0.1355828 0.1167920 -9.91676 -9.91584 -9.91576 -9.91483 -9.90757 -9.90610 -9.90345 -9.90225 -9.90196 -9.90059 -9.90046 -9.90010 -9.89532 -9.89455 -9.89308 -9.89277 -9.89209 -9.88613 -9.86226 -0.94585 -0.85087 -0.81399 -0.78585 -0.77402 -0.72947 -0.69157 -0.68589 -0.67688 -0.67299 -0.66829 -0.64980 -0.60625 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5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 51 H 1S 2S 52 H 1S 2S 1 -1.9324 0.5068 0.3637 2.0306 -140.9977 -143.4203 -134.6675 2.7450 0.1250 -2.8051 -1.3025 -3.7252 5.0277 2.7450 0.1250 -2.8051 12.9676 45.7863 -3.9520 56.0103 -44.2372 -12.2776 10.3604 7.8917 7.9327 -2.0522 -8700.8673 -2782.2269 -1233.8941 59.9657 -17.5318 145.4318 -86.9961 10.1334 -141.4999 -1910.9419 -1655.8391 -663.9443 -108.7351 2.6156 -13.1241 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2374999999998 AuxInfo=1/0/N:11,14,23,24,19,21,20,22,15,17,16,18,9,10,7,8,5,4,12,13,6,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3/rA:52ONNCCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s1s4;s2;s2;s3s7;s3s8;s4;s6;s6;s3;s12;s13;s12;s13;s15;s16;s17;s18;s19s21;s20s22;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s1;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3527778 0.1321551 0.1125851 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= 282 282 283 283 284 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F 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= 101164 LenC2= 17301 LenP2D= 53490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 8.50D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 282 282 282 283 283 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -999.946461728879 -1000.08509859380 -0.138636864920 -1000.33976522088 -0.254666627084 -1000.34555392300 -0.005788702113 -1000.35539145001 -0.009837527011 -1000.35628167747 -0.000890227464 -1000.35632291099 -0.000041233521 -1000.35633019568 -0.000007284691 -1000.35634583761 -0.000015641925 -1000.35635290471 -0.000007067101 -1000.35635163392 0.000001270794 -1000.35635317910 -0.000001545180 -1000.35635318966 -0.000000010566 -1000.35635318991 -0.000000000246 -1000.35635319005 -0.000000000143 -1000.35635319007 -0.000000000015 -1000.35635319 16 9.957583592285e+02 -6.498650380821e+03 2.416347986183e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285054 IEndB= 285054 NGot= 939524096 MDV= 939343595 LenX= 939343595 LenY= 939255538 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. -7.60279132e-01 1.99393242e-01 1.43100735e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 7 7 6 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 1 1 0.008704975 -0.005615412 -0.017784843 0.000449562 0.017101228 -0.004132803 -0.002622598 -0.017375096 -0.000478901 0.000588269 0.001708094 0.006037350 -0.002901083 -0.008009698 0.002396464 -0.000845118 0.000284551 0.003046643 0.000701941 -0.011970985 -0.000974386 -0.000642489 -0.011889917 -0.000411444 -0.000445383 0.012226767 0.000662042 -0.000222097 0.013011899 0.001574440 -0.003934235 -0.007980163 0.000689875 -0.002354878 -0.007444121 -0.000857954 -0.004777366 0.003317281 -0.001713905 0.003001566 0.017052969 0.000496066 0.006033418 -0.000211840 -0.008033099 -0.003167325 0.001188668 0.003128935 -0.002911619 -0.001861456 0.004732373 0.000443988 0.001144135 -0.011451990 0.005349050 0.005946114 -0.003589192 -0.000675884 -0.001402916 0.009643923 -0.004675511 0.000910866 0.008395061 0.005654887 -0.003573648 -0.004489083 0.001084462 0.010099561 0.004516264 0.008174137 -0.006465870 0.003152840 0.001833559 0.001145954 -0.008466119 -0.002503203 0.001995988 0.002016354 -0.002740545 -0.002261558 0.001573178 -0.001126962 0.003155239 -0.002221259 -0.004209597 0.001161823 -0.000862473 0.000360816 -0.000058320 0.002422573 0.000256066 0.002637804 0.002652000 -0.000439721 -0.003246751 -0.002902081 -0.000079411 0.000235353 -0.002179578 0.001313827 -0.000304374 0.001733520 0.001489364 -0.003738424 0.001933861 -0.003864689 0.000607261 0.001275135 0.002235615 0.002075650 -0.004601569 0.003274543 -0.003232063 0.002440573 -0.008175287 0.006924316 -0.003270260 0.000233653 -0.000239595 0.002578065 0.001778147 -0.010501544 -0.001680139 -0.001490174 0.000202948 -0.002064535 -0.000311025 -0.000761093 -0.000484808 -0.002712560 0.002446343 0.003513833 -0.003092496 -0.001948463 0.002132866 -0.000919472 0.000557844 0.001356240 0.002985684 0.003409656 -0.002010698 0.000501933 -0.000942418 0.005233713 -0.002553483 0.001224088 0.004279919 0.003382645 -0.002247395 -0.003287758 0.000372955 0.004808724 0.002243468 0.004189151 -0.003298006 0.002091300 0.017784843 0.004983570 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1000.36565084387 -1000.36567369037 -0.000022846501 -1000.36567328857 0.000000401802 -1000.36567388380 -0.000000595228 -1000.36567390408 -0.000000020276 -1000.36567391140 -0.000000007325 -1000.36567391172 -0.000000000322 -1000.36567391171 0.000000000017 -1000.36567391175 -0.000000000043 -1000.36567391 9 9.950992165258e+02 -6.458437120838e+03 2.396601356615e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285054 IEndB= 285054 NGot= 939524096 MDV= 939343595 LenX= 939343595 LenY= 939255538 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.761556 -13.987467 -13.985988 -9.968660 -9.917167 -9.916621 -9.915952 -9.915254 -9.914963 -9.914249 -9.908910 -9.908452 -9.908248 -9.908012 -9.907945 -9.907464 -9.903310 -9.903144 -9.899619 -9.898377 -9.897755 -9.897696 -9.891652 -9.863302 -0.932546 -0.855617 -0.818753 -0.781123 -0.768439 -0.725853 -0.689217 -0.687155 -0.675672 -0.671079 -0.665185 -0.650738 -0.603745 -0.599931 -0.576653 -0.561314 -0.547265 -0.543146 -0.534172 -0.521121 -0.497981 -0.486243 -0.471947 -0.457293 -0.445909 -0.433965 -0.418483 -0.414083 -0.409420 -0.406632 -0.403807 -0.395554 -0.394314 -0.388911 -0.383633 -0.374470 -0.372601 -0.370929 -0.363575 -0.361870 -0.349407 -0.342133 -0.330192 -0.327180 -0.324272 -0.318143 -0.312188 -0.306964 -0.304323 -0.302937 -0.300427 -0.297707 -0.292054 -0.288244 -0.286486 -0.275694 -0.266308 -0.238621 -0.228461 -0.218015 -0.215708 -0.208526 -0.163519 -0.160798 -0.046022 -0.041402 -0.030075 -0.025085 0.042351 0.061818 0.076894 0.077953 0.090080 0.095750 0.097492 0.101424 0.108613 0.110051 0.115802 0.118019 0.123428 0.126110 0.128623 0.136965 0.137761 0.140833 0.144090 0.148609 0.152451 0.158178 0.160378 0.161870 0.163212 0.167136 0.170232 0.176339 0.179292 0.182529 0.185254 0.190986 0.193238 0.198717 0.207765 0.211348 0.213420 0.216788 0.219397 0.225029 0.226221 0.228606 0.237889 0.240287 0.244496 0.249070 0.258060 0.261029 0.262475 0.265934 0.278045 0.279885 0.281748 0.285128 0.291366 0.297793 0.304697 0.316841 0.325033 0.327995 0.333570 0.342979 0.344158 0.346188 0.349632 0.355166 0.359371 0.360728 0.363864 0.369781 0.370664 0.373017 0.378681 0.380207 0.391365 0.394402 0.400723 0.404242 0.410077 0.415154 0.418521 0.420491 0.422577 0.430677 0.432997 0.444025 0.448449 0.458067 0.461319 0.464549 0.476076 0.479794 0.490148 0.496808 0.501510 0.510537 0.527207 0.544634 0.546108 0.549258 0.564393 0.569672 0.585588 0.591284 0.594659 0.602825 0.615720 0.623218 0.628403 0.634089 0.642155 0.649401 0.655645 0.673230 0.678629 0.701822 0.721846 0.721962 0.741229 0.761578 0.775453 0.789224 0.821794 0.826752 0.856840 0.863975 0.876013 0.893502 0.900257 0.909929 0.913850 0.924971 0.926904 0.932556 0.939072 0.953883 0.960405 0.969752 0.984485 0.991117 1.006153 1.015800 1.020447 1.035454 1.039503 1.045116 1.062662 1.065503 1.072595 1.092592 1.098233 1.116396 1.132142 1.139658 1.152450 1.162315 1.163551 1.167387 1.177825 1.193557 1.204033 1.210886 1.225941 1.231288 1.269245 1.276116 1.288256 1.305879 1.330875 1.360817 1.373150 1.377624 1.450438 1.487379 1.517821 1.521109 1.536882 1.546041 1.629431 1.809359 22.310447 22.395781 22.497932 22.545783 22.557189 22.567817 22.572983 22.581556 22.589371 22.601341 22.627536 22.650460 22.680213 22.684450 22.685990 22.693518 22.698188 22.708270 22.737503 22.781165 22.800507 31.531421 31.562675 41.579027 29.117191 22.048930 22.049626 15.959208 15.954092 15.957360 15.957408 15.957555 15.957605 15.957610 15.955369 15.957651 15.953732 15.954803 15.955148 15.955892 15.954334 15.957365 15.955633 15.955988 15.955830 15.954369 15.954324 15.955940 2.470364 1.659954 1.810859 1.523112 1.495104 1.527286 1.522145 1.460288 1.606442 1.611299 1.613795 1.520595 1.622251 1.471795 1.426219 1.469950 1.463800 1.478192 1.490035 1.479059 1.480520 1.276235 1.075844 1.067491 1.197898 1.412802 1.219606 1.194485 1.129433 1.227801 1.161364 1.398846 1.246405 1.247446 1.335349 1.227069 1.310408 1.236041 1.212308 1.329265 1.165435 1.160520 1.146812 1.282541 1.095194 1.271930 1.057957 1.436593 1.131160 1.355143 1.310007 1.357405 1.377457 1.472897 1.425978 1.422778 1.803479 1.609291 1.142730 1.338411 1.618749 1.247482 1.686945 1.630591 1.433393 1.376537 1.398873 1.461307 1.573079 1.197758 1.346682 1.272200 1.487469 1.315184 1.269547 1.583139 1.375574 1.148675 1.360248 1.505296 1.176683 1.156037 1.262105 1.215379 1.194658 1.215309 1.088845 1.201834 1.316971 1.330548 1.348220 1.274521 1.531280 1.339666 1.441988 1.310663 1.318482 1.341755 1.465871 1.198044 1.326978 1.316694 1.358351 1.549322 1.508295 1.313990 1.288281 1.228669 1.144344 1.273128 1.313317 1.535989 1.329535 1.265413 1.347561 1.564740 1.560416 1.319652 1.460901 1.475327 1.421538 1.445731 1.611462 1.535145 1.599994 1.557313 1.688953 1.460219 1.597556 1.683820 1.782942 1.690719 1.720602 1.920060 1.794582 2.010711 1.770608 1.724255 1.819568 1.635923 1.669220 2.113561 1.955317 1.245784 1.702554 2.007885 1.698563 2.223102 2.064848 1.848510 1.783705 1.974861 2.078299 2.021943 2.385319 2.159536 1.984403 2.004622 2.287713 1.987980 2.122684 2.260851 2.152754 2.017341 1.878160 2.098525 1.741473 1.970796 1.923986 1.809905 2.126977 1.979335 2.050732 2.428399 2.821872 2.466244 2.262372 2.486999 2.203433 2.489774 2.137562 2.015003 2.201931 2.105163 2.425330 2.719703 2.675708 2.420886 2.428183 2.274308 2.564556 2.705747 2.724018 2.768134 2.700278 2.735963 2.731674 2.912327 2.815833 2.919453 2.784957 2.843079 2.914591 2.893828 2.820392 2.869876 2.913257 2.984279 2.890284 2.963647 2.912273 2.702093 2.959771 2.736849 2.943055 2.970873 2.852465 2.716693 2.789932 2.631065 2.654298 2.678615 2.665947 2.721619 2.658503 2.628436 2.696538 2.631183 2.667338 2.626193 2.633112 3.037551 2.717250 2.890074 2.925691 2.778638 3.075180 2.939953 2.792506 2.937893 2.973860 3.071470 3.512930 3.339249 3.091712 3.166106 3.840882 5.190641 57.409355 57.405196 57.399830 57.412708 57.405834 57.406127 57.400900 57.412767 57.404706 57.405399 57.382195 57.395068 57.395196 57.395793 57.390282 57.397169 57.400581 57.400504 57.387065 57.382812 57.387014 80.073314 80.071844 105.843779 9.950992165258D+02 PT8000.400S Thu Nov 2 12:59:32 2017 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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|51 H 1S|2S|52 H 1S|2S 1.13227 0.85946 0.93621 0.93294 1.17637 1.28279 1.00755 0.40918 0.47013 0.27789 1.15953 0.83069 0.83899 0.79366 0.88503 1.19295 0.89217 0.07677 0.38371 0.03680 1.15955 0.83074 0.84387 0.76372 0.88479 1.19125 0.88974 0.05842 0.39970 0.05356 1.17433 0.81396 0.72192 0.60288 0.84141 0.87027 0.90444 0.03096 -0.01133 0.19029 1.17434 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 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0.24724 0.51879 0.24931 0.51201 0.20327 0.51601 0.25820 0.51655 0.26143 0.51642 0.25691 0.51647 0.26129 0.51584 0.25477 0.51621 0.25895 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O N N C 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 H H -0.479047 -0.085205 -0.062559 -0.103849 -0.419385 0.030455 -0.340688 -0.355136 -0.393119 -0.382172 -0.758159 0.356405 0.399357 -0.613961 -0.396366 -0.373233 -0.405163 -0.409634 -0.223871 -0.247658 -0.256799 -0.225899 -0.245914 -0.244312 0.205323 0.218384 0.207426 0.190284 0.189795 0.205403 0.185497 0.186433 0.204896 0.204943 0.186346 0.240860 0.224226 0.229480 0.348625 0.221894 0.187619 0.222626 0.273141 0.235152 0.231898 0.284717 0.225791 0.222019 0.226671 0.222238 0.229393 0.224834 0.00000 -5.95314067e-01 3.64678774e-01 2.98246157e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5131 0.9269 0.7581 1.9296 -139.8336 -142.7208 -136.1695 2.7592 0.0344 -1.6671 -0.2589 -3.1462 3.4051 2.7592 0.0344 -1.6671 17.9344 45.2935 2.6324 61.8102 -39.9595 -10.0822 8.5174 9.2917 10.1218 -3.5749 -9056.4443 -2868.1506 -1233.6628 -6.7256 -29.4851 82.2003 -126.9024 4.6687 -193.5980 -1957.0873 -1695.3149 -663.4417 -107.1770 2.9367 -38.9535 0 -1000.3656739 4.513E-9 1.999E-5 -0.1925173,-2.3391266,2.5316439,2.0514174,0.02555,-1.2394258 C01 [X(C21H28N2O1)] -0.5953141 0.3646788 0.2982462 @ 0.000005479 0.000023540 -0.000025987 0.000011647 -0.000013438 -0.000008513 -0.000026292 -0.000013143 0.000014102 -0.000021791 0.000046465 0.000000565 0.000059021 -0.000024434 -0.000029841 0.000012530 -0.000060917 0.000008225 -0.000021810 -0.000031240 0.000025542 -0.000036115 -0.000023141 -0.000023216 0.000016715 0.000044887 0.000002737 0.000027042 0.000045902 -0.000027973 -0.000010278 -0.000104480 0.000002696 0.000013014 0.000007345 0.000022757 -0.000017066 0.000003962 0.000031144 -0.000023259 0.000070220 0.000006864 -0.000003514 -0.000009318 0.000030702 0.000009956 0.000002976 -0.000025491 0.000003943 0.000023064 0.000005422 0.000016191 0.000000082 -0.000001839 -0.000016164 0.000001523 0.000019994 -0.000001492 0.000020278 -0.000004497 0.000006484 -0.000027489 -0.000009809 -0.000000298 0.000002248 0.000037160 0.000004919 0.000008316 -0.000015523 0.000001014 -0.000008414 -0.000021913 0.000000927 0.000001650 0.000010062 -0.000007182 0.000012257 0.000004904 -0.000012934 0.000006045 0.000017038 -0.000000115 0.000017600 0.000001166 0.000001179 -0.000001730 -0.000003242 0.000003547 0.000004893 0.000006033 0.000002917 0.000015633 -0.000000833 0.000004680 -0.000032504 -0.000001453 0.000003200 -0.000009230 -0.000011470 0.000008151 -0.000007011 0.000001833 0.000001283 -0.000030723 -0.000003955 0.000008049 0.000027987 -0.000004917 0.000003629 0.000015213 0.000003020 0.000000746 0.000033857 -0.000012594 -0.000019275 0.000032164 -0.000017085 0.000009688 -0.000023547 -0.000012362 -0.000006707 -0.000033444 -0.000001601 0.000014641 -0.000021322 -0.000002395 -0.000008426 0.000001698 -0.000007620 0.000000302 -0.000004322 0.000007933 0.000006239 0.000021295 0.000007141 0.000000115 -0.000003019 0.000008473 -0.000006636 -0.000006609 0.000001030 -0.000004204 -0.000001892 -0.000006365 -0.000001640 -0.000004621 -0.000001256 -0.000001471 0.000009955 0.000000880 -0.000002550 -0.000015220 0.000005717 -0.000008028 0.000010151 -0.000001388 296.2374999999998 AuxInfo=1/0/N:11,14,23,24,19,21,20,22,15,17,16,18,9,10,7,8,5,4,12,13,6,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3/rA:52ONNCCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s1s4;s2;s2;s3s7;s3s8;s4;s6;s6;s3;s12;s13;s12;s13;s15;s16;s17;s18;s19s21;s20s22;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s1;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000199376 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C21H28N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2374999999998 0 1 AuxInfo=1/0/N:11,14,23,24,19,21,20,22,15,17,16,18,9,10,7,8,5,4,12,13,6,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3/rA:52ONNCCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s1s4;s2;s2;s3s7;s3s8;s4;s6;s6;s3;s12;s13;s12;s13;s15;s16;s17;s18;s19s21;s20s22;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s1;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-434.inp" -scrdir="/scratch/" chk=000199376-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 000199376 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 14 14 12 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 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000411 0.000086 0.080610 0.023989 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.374863e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2066.3709113949 296 688 296 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C21H28N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2374999999998 AuxInfo=1/0/N:11,14,23,24,19,21,20,22,15,17,16,18,9,10,7,8,5,4,12,13,6,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3/rA:52ONNCCCCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s1s4;s2;s2;s3s7;s3s8;s4;s6;s6;s3;s12;s13;s12;s13;s15;s16;s17;s18;s19s21;s20s22;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s1;s14;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3527778 0.1321551 0.1125851 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= 101164 LenC2= 17301 LenP2D= 53490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 8.50D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 282 282 283 283 284 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -999.968617236356 -1000.09385677016 -0.125239533802 -1000.34130656885 -0.247449798694 -1000.35057412718 -0.009267558327 -1000.36370103019 -0.013126903010 -1000.36522977545 -0.001528745263 -1000.36528366559 -0.000053890135 -1000.36529295777 -0.000009292180 -1000.36552614796 -0.000233190192 -1000.36553257839 -0.000006430426 -1000.36553087508 0.000001703305 -1000.36553295626 -0.000002081180 -1000.36553296346 -0.000000007196 -1000.36553296373 -0.000000000274 -1000.36553296381 -0.000000000080 -1000.36553296387 -0.000000000058 -1000.36553296 16 9.951000052277e+02 -6.458438324989e+03 2.396601875403e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285550 IEndB= 285550 NGot= 939524096 MDV= 939343099 LenX= 939343099 LenY= 939255042 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523276 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= 750000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.83D-14 1.00D-09 XBig12= 3.36D+02 7.46D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.83D-14 1.00D-09 XBig12= 7.68D+01 1.55D+00. 156 vectors produced by pass 2 Test12= 1.83D-14 1.00D-09 XBig12= 2.57D-01 4.31D-02. 156 vectors produced by pass 3 Test12= 1.83D-14 1.00D-09 XBig12= 6.42D-05 5.07D-04. 83 vectors produced by pass 4 Test12= 1.83D-14 1.00D-09 XBig12= 1.23D-08 9.44D-06. 3 vectors produced by pass 5 Test12= 1.83D-14 1.00D-09 XBig12= 1.08D-12 6.16D-08. 3 vectors produced by pass 6 Test12= 1.83D-14 1.00D-09 XBig12= 7.00D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 713 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.619 -15.433 238.153 -7.564 8.659 209.285 392.229 -38.068 411.433 -36.130 33.061 426.737 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9350.300S Thu Nov 2 13:38:47 2017 -18.76156 -13.98744 -13.98596 -9.96867 -9.91715 -9.91661 -9.91593 -9.91524 -9.91495 -9.91423 -9.90890 -9.90845 -9.90825 -9.90800 -9.90793 -9.90745 -9.90330 -9.90315 -9.89962 -9.89838 -9.89777 -9.89769 -9.89167 -9.86330 -0.93255 -0.85560 -0.81875 -0.78111 -0.76844 -0.72585 -0.68922 -0.68715 -0.67567 -0.67108 -0.66519 -0.65073 -0.60375 -0.59993 -0.57664 -0.56131 -0.54726 -0.54315 -0.53417 -0.52112 -0.49798 -0.48624 -0.47193 -0.45729 -0.44590 -0.43396 -0.41847 -0.41408 -0.40942 -0.40663 -0.40380 -0.39555 -0.39431 -0.38891 -0.38363 -0.37447 -0.37260 -0.37093 -0.36358 -0.36187 -0.34940 -0.34213 -0.33019 -0.32718 -0.32427 -0.31814 -0.31219 -0.30696 -0.30432 -0.30294 -0.30042 -0.29771 -0.29205 -0.28824 -0.28649 -0.27569 -0.26631 -0.23862 -0.22845 -0.21802 -0.21571 -0.20853 -0.16351 -0.16079 -0.04602 -0.04140 -0.03008 -0.02509 0.04235 0.06183 0.07691 0.07796 0.09008 0.09576 0.09750 0.10143 0.10862 0.11005 0.11580 0.11802 0.12344 0.12612 0.12863 0.13697 0.13777 0.14084 0.14410 0.14861 0.15247 0.15818 0.16038 0.16187 0.16322 0.16714 0.17024 0.17634 0.17931 0.18253 0.18526 0.19099 0.19325 0.19872 0.20777 0.21135 0.21342 0.21680 0.21940 0.22504 0.22624 0.22862 0.23790 0.24030 0.24452 0.24909 0.25808 0.26104 0.26250 0.26594 0.27805 0.27989 0.28176 0.28514 0.29138 0.29779 0.30472 0.31684 0.32503 0.32801 0.33357 0.34298 0.34417 0.34619 0.34964 0.35517 0.35939 0.36074 0.36387 0.36976 0.37067 0.37304 0.37868 0.38022 0.39137 0.39439 0.40073 0.40423 0.41010 0.41516 0.41851 0.42049 0.42258 0.43069 0.43300 0.44402 0.44845 0.45808 0.46134 0.46457 0.47608 0.47979 0.49016 0.49680 0.50150 0.51054 0.52720 0.54464 0.54614 0.54929 0.56442 0.56967 0.58563 0.59131 0.59467 0.60282 0.61573 0.62323 0.62839 0.63409 0.64216 0.64940 0.65565 0.67321 0.67864 0.70182 0.72186 0.72197 0.74122 0.76161 0.77546 0.78924 0.82181 0.82688 0.85689 0.86396 0.87603 0.89351 0.90028 0.90994 0.91386 0.92498 0.92692 0.93257 0.93907 0.95389 0.96042 0.96974 0.98449 0.99113 1.00616 1.01580 1.02047 1.03547 1.03951 1.04512 1.06267 1.06549 1.07262 1.09259 1.09824 1.11641 1.13214 1.13967 1.15246 1.16233 1.16356 1.16739 1.17782 1.19356 1.20404 1.21090 1.22594 1.23129 1.26924 1.27611 1.28825 1.30588 1.33087 1.36083 1.37316 1.37761 1.45045 1.48739 1.51783 1.52112 1.53690 1.54606 1.62946 1.80934 22.31045 22.39578 22.49795 22.54578 22.55720 22.56781 22.57299 22.58157 22.58938 22.60134 22.62755 22.65047 22.68023 22.68446 22.68599 22.69352 22.69818 22.70827 22.73750 22.78117 22.80051 31.53145 31.56270 41.57902 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O N N C 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 H H -0.478943 -0.084997 -0.062412 -0.103682 -0.419415 0.029850 -0.340740 -0.355161 -0.393087 -0.382033 -0.758054 0.356401 0.399526 -0.614092 -0.396344 -0.373193 -0.404965 -0.409726 -0.223844 -0.247676 -0.256917 -0.225854 -0.245931 -0.244350 0.205313 0.218364 0.207463 0.190204 0.189774 0.205400 0.185449 0.186344 0.204899 0.204898 0.186284 0.240844 0.224203 0.229466 0.348632 0.221922 0.187622 0.222640 0.273201 0.235102 0.231814 0.284798 0.225792 0.222025 0.226706 0.222230 0.229389 0.224858 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 O N N C C C C C C C C C C C C C C C C C C C C C -0.130311 -0.084997 -0.062412 0.101631 0.006412 0.029850 0.039238 0.035688 -0.001844 0.009150 -0.063541 0.356401 0.399526 0.018092 -0.123143 -0.138091 -0.173151 -0.124928 0.001948 -0.025651 -0.030211 -0.003624 -0.016542 -0.019492 0.00000 -5.95340680e-01 4.21945434e-01 2.09212766e-01 2.65618526e+02 -1.54334830e+01 2.38152506e+02 -7.56433044e+00 8.65859135e+00 2.09284990e+02 -19.6167 -10.3993 -0.0002 0.0003 0.0004 3.7598 17.3197 29.3810 33.7913 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.4898 29.1801 33.5601 38.4385 43.7313 62.3957 79.8788 98.6843 142.8611 158.7275 179.8154 209.2277 221.9386 228.9924 238.3868 255.8228 262.3285 277.7250 281.3695 308.1043 318.6551 322.0235 344.8949 365.8847 380.0881 396.4742 402.4944 405.5758 422.6633 430.3644 472.3160 488.5497 523.1425 540.5276 598.1416 616.3390 616.7451 631.9379 646.4138 702.8094 705.5148 708.4789 753.2401 758.9707 773.8497 787.2997 848.5761 854.5496 857.7277 868.4522 876.5102 899.9677 921.2602 926.7325 937.7391 941.5290 976.2188 979.8020 981.9808 990.2230 990.7524 998.3964 999.8671 1007.2311 1023.3218 1028.3991 1030.5398 1047.7914 1056.0930 1068.9693 1078.6226 1082.3888 1106.5054 1114.9176 1121.2866 1132.8675 1142.9309 1148.3634 1149.5806 1159.0423 1171.2660 1172.7569 1185.5150 1189.4598 1191.6915 1193.0763 1215.1660 1269.1528 1270.2592 1278.3801 1292.8319 1301.0197 1304.8281 1311.9552 1318.4795 1324.8250 1335.2713 1348.1242 1362.5659 1373.0448 1374.6698 1377.3959 1381.2555 1391.4354 1428.3642 1432.4403 1435.1510 1451.9607 1452.6176 1459.4137 1462.3863 1473.3207 1475.2081 1478.5282 1480.0695 1480.2321 1482.5983 1487.4200 1587.7724 1591.4132 1607.9150 1612.1730 2845.5350 2847.6650 2856.0274 2860.9953 2864.9839 2875.9187 2986.9232 2988.1129 3005.1624 3016.7368 3023.9636 3027.5652 3029.8282 3034.1633 3074.6725 3085.5239 3093.6490 3118.8820 3122.4087 3127.6109 3130.8015 3140.5015 3145.1973 3153.3619 3157.6404 3165.3258 3178.5242 3565.5052 3.3447 3.5230 4.1299 4.0125 3.7420 4.5264 4.1237 3.0453 3.9739 3.3523 4.8916 4.0552 1.1915 3.0950 1.8444 1.6381 1.7546 3.3655 4.1475 2.5209 1.9075 2.0859 2.2003 2.1723 2.6091 2.3003 2.8533 2.7517 3.0730 4.1394 3.0577 2.8361 3.3332 4.0455 2.4229 6.3399 6.4074 5.1257 3.4373 2.3284 2.8046 1.6464 3.6382 1.8315 2.0953 2.9706 1.5450 1.2568 1.2531 2.9286 2.8937 1.7963 1.8595 1.5084 1.7244 1.8634 1.9593 1.6107 1.4158 5.8410 5.0235 1.3256 1.3719 2.3711 2.5273 2.1846 2.1894 1.6289 1.8524 1.7323 1.7128 1.5833 1.9198 1.9388 2.4327 2.1752 2.2660 2.8395 2.1110 2.1856 1.0564 1.0530 2.4164 1.1765 1.1696 1.1249 1.9557 1.5757 1.3456 1.6658 1.4227 1.6114 1.3356 1.3562 1.3503 1.4152 1.2958 1.3468 1.4160 1.4057 1.3654 5.0547 8.1115 1.4054 1.1710 2.2085 2.2434 1.0790 1.0787 1.0755 1.0790 1.0986 1.1101 2.0329 1.0551 2.0992 1.0856 1.0706 6.0781 6.2964 6.0684 6.0780 1.0708 1.0633 1.0675 1.0693 1.0657 1.0666 1.0444 1.0725 1.0886 1.0729 1.0891 1.0915 1.0867 1.0884 1.1009 1.0994 1.1001 1.0845 1.0844 1.0881 1.0877 1.0939 1.0919 1.0950 1.0991 1.1009 1.0950 1.0656 0.0003 0.0018 0.0027 0.0035 0.0042 0.0104 0.0155 0.0175 0.0478 0.0498 0.0932 0.1046 0.0346 0.0956 0.0618 0.0632 0.0711 0.1529 0.1935 0.1410 0.1141 0.1274 0.1542 0.1713 0.2221 0.2130 0.2723 0.2667 0.3234 0.4517 0.4019 0.3988 0.5375 0.6964 0.5107 1.4190 1.4360 1.2060 0.8462 0.6776 0.8225 0.4869 1.2162 0.6216 0.7393 1.0849 0.6555 0.5407 0.5432 1.3014 1.3099 0.8572 0.9299 0.7633 0.8934 0.9733 1.1001 0.9110 0.8044 3.3744 2.9053 0.7785 0.8081 1.4173 1.5593 1.3613 1.3699 1.0536 1.2173 1.1663 1.1741 1.0929 1.3849 1.4200 1.8021 1.6448 1.7440 2.2063 1.6437 1.7299 0.8539 0.8533 2.0010 0.9807 0.9786 0.9434 1.7015 1.4954 1.2792 1.6039 1.4011 1.6071 1.3397 1.3753 1.3830 1.4634 1.3613 1.4422 1.5489 1.5614 1.5202 5.6502 9.1179 1.6032 1.4077 2.6699 2.7224 1.3403 1.3410 1.3497 1.3596 1.4051 1.4234 2.6184 1.3617 2.7099 1.4060 1.3956 9.0280 9.3953 9.2437 9.3075 5.1083 5.0804 5.1305 5.1570 5.1536 5.1979 5.4897 5.6423 5.7925 5.7531 5.8680 5.8944 5.8778 5.9034 6.1319 6.1670 6.2031 6.2153 6.2288 6.2709 6.2814 6.3568 6.3639 6.4153 6.4566 6.4985 6.5182 7.9818 0.1493 0.0942 0.1253 0.2355 0.1022 0.0310 0.8947 0.5389 0.9057 1.8672 0.7107 1.5677 0.0215 0.1457 0.3744 1.7716 1.8269 9.1777 20.3094 23.8484 28.3529 29.1747 14.9385 50.6304 27.4692 0.2355 0.2684 12.7212 0.8466 3.3572 2.4166 0.2417 4.0404 1.1504 5.4527 0.0348 0.0605 17.8598 20.0325 17.2088 27.1537 72.8450 11.3613 40.9827 44.1655 19.1590 0.0744 0.5551 0.7238 7.3783 10.5027 5.5844 9.7419 4.2324 9.2122 30.5682 22.9699 9.3020 2.0182 0.9626 3.1515 0.4266 1.3034 46.1833 1.7986 14.7150 3.7132 8.4864 7.0878 4.4049 1.1106 1.6888 7.1772 35.3275 9.0742 36.8712 14.2454 69.5956 14.8144 10.5884 0.5062 0.0875 10.3453 2.9448 0.3817 0.3988 6.2179 9.4914 1.0482 21.6499 19.2319 7.7436 2.4817 8.5102 2.0414 20.0579 7.2492 6.9251 2.6274 7.9923 12.7317 1.1876 1.6947 9.8528 1.7237 3.2246 21.2684 1.4766 0.8987 41.6354 11.3762 9.8230 14.3004 19.9007 7.5594 19.2557 5.9515 1.1701 1.2359 0.6596 9.1915 4.6127 84.8816 32.4145 81.1236 9.9374 26.9069 361.6222 22.3882 3.0642 31.7052 46.6845 17.8374 81.4586 93.6303 3.4458 34.7463 16.7037 26.9622 3.1557 1.6735 5.5772 5.6599 36.6486 29.7874 24.2395 31.2429 18.9882 7.3046 5.8946 8 7 7 6 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 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