Gaussian 09 GINC-KIMIK2075 CBGUSER 000289934 EM64L-G09RevD.01 12-Apr-2018 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 350.26499999999976 0 1 AuxInfo=1/0/N:25,24,28,22,23,20,21,26,27,16,17,14,15,18,19,12,11,13,6,9,8,10,7,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.3,27.1/rA:49OO1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s4s6;s3s6;s5s6;s2s3s7;s8;s9;s3;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s20s21;s22s23;s18;s19;s26s27;s6;s8;s9;s4;s5;s1;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23314.inp" -scrdir="/scratch/" chk=000289934.chk nprocshared=4 mem=3GB #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 000289934 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 16 16 14 14 14 12 12 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 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 3 3 3 4 4 4 5 5 6 6 6 6 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 26 27 27 28 7 34 10 8 10 13 5 7 32 9 33 7 8 9 29 10 11 30 12 31 14 15 16 17 18 19 20 35 21 36 22 37 23 38 26 39 27 40 24 41 24 42 25 43 25 44 45 46 28 47 28 48 49 1.4128 0.9935 1.2082 1.5056 1.4075 1.4375 1.4364 1.4946 1.04 1.5147 1.0373 1.5511 1.5547 1.5509 1.1166 1.5561 1.5165 1.123 1.5162 1.1184 1.4013 1.403 1.4028 1.4024 1.4086 1.4088 1.3979 1.0904 1.3973 1.0883 1.3979 1.0879 1.3972 1.0927 1.3947 1.0949 1.3965 1.0865 1.3982 1.0896 1.3988 1.0891 1.3981 1.0887 1.3986 1.0891 1.0889 1.0882 1.3986 1.0904 1.3973 1.0899 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 8 10 5 5 7 4 4 9 7 7 7 8 8 9 1 1 1 4 4 6 3 3 3 6 6 11 5 5 5 6 6 12 2 2 3 8 8 14 9 9 16 3 3 18 11 11 20 11 11 21 12 12 22 12 12 23 13 13 26 13 13 27 14 14 24 15 15 24 16 16 25 17 17 25 20 20 21 22 22 23 18 18 28 19 19 28 26 26 27 1 3 3 3 4 4 4 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 11 11 11 12 12 12 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 27 27 27 28 28 28 34 10 13 13 7 32 32 9 33 33 8 9 29 9 29 29 4 6 10 6 10 10 6 11 30 11 30 30 6 12 31 12 31 31 3 7 7 14 15 15 16 17 17 18 19 19 20 35 35 21 36 36 22 37 37 23 38 38 26 39 39 27 40 40 24 41 41 24 42 42 25 43 43 25 44 44 21 45 45 23 46 46 28 47 47 28 48 48 27 49 49 111.0008 113.1688 121.2015 125.6246 109.3815 107.747 110.0508 109.3652 106.2929 109.5726 105.8837 104.3455 110.3336 114.0385 110.7359 111.1527 110.5734 109.8739 111.3601 107.9078 110.2545 106.7387 105.88 112.4176 107.7158 110.2058 110.4269 110.0955 106.1854 108.5148 109.5066 112.4123 110.763 109.3624 127.1092 125.2464 107.6029 121.3225 118.8406 119.8203 118.9465 121.3526 119.6986 120.0535 120.0248 119.9161 119.9738 120.2019 119.8232 119.9737 120.4957 119.5302 120.0458 120.4366 119.516 120.0072 120.2598 119.7329 119.5853 120.8189 119.5948 119.5182 121.4845 118.9947 120.1926 119.7707 120.0367 120.1656 119.8668 119.9676 120.1885 119.8213 119.9899 120.2556 119.7592 119.9851 119.8732 120.0742 120.0526 119.8033 120.1052 120.0913 120.7427 119.3334 119.9239 120.7543 119.3595 119.8861 119.4831 120.2334 120.2835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 34 34 34 10 10 10 13 13 13 8 8 13 13 8 8 10 10 7 7 32 32 5 5 5 32 32 32 4 4 4 33 33 33 8 8 8 9 9 9 29 29 29 7 7 7 9 9 9 29 29 29 7 7 7 8 8 8 29 29 29 1 1 4 4 6 6 3 3 6 6 30 30 5 5 6 6 31 31 8 8 15 15 8 8 14 14 9 9 17 17 9 9 16 16 3 3 19 19 3 3 18 18 11 11 35 35 11 11 36 36 12 12 37 37 12 12 38 38 13 13 39 39 13 13 40 40 14 14 41 41 15 15 42 42 16 16 43 43 17 17 44 44 18 18 47 47 19 19 48 48 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 27 7 7 7 8 8 8 8 8 8 10 10 10 10 13 13 13 13 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 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 23 23 23 23 26 26 26 26 27 27 27 27 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 4 6 10 6 11 30 6 11 30 2 7 2 7 18 19 18 19 9 33 9 33 1 6 10 1 6 10 6 12 31 6 12 31 1 4 10 1 4 10 1 4 10 3 11 30 3 11 30 3 11 30 5 12 31 5 12 31 5 12 31 2 3 2 3 2 3 14 15 14 15 14 15 16 17 16 17 16 17 20 35 20 35 21 36 21 36 22 37 22 37 23 38 23 38 26 39 26 39 27 40 27 40 24 41 24 41 24 42 24 42 25 43 25 43 25 44 25 44 28 47 28 47 28 48 28 48 21 45 21 45 20 45 20 45 23 46 23 46 22 46 22 46 27 49 27 49 26 49 26 49 -83.5445 157.4488 39.4011 2.2293 -118.1558 120.3805 -178.5452 61.0696 -60.394 170.8253 -6.9143 -8.3597 173.9008 -169.8205 11.0401 9.3035 -169.8359 11.0959 -107.1124 -108.5211 133.2707 -120.8963 -0.7051 115.5178 -2.7081 117.4831 -126.294 -16.9561 104.0999 -136.5884 99.1844 -139.7597 -20.448 -128.1634 111.2063 -7.2898 111.1778 -9.4524 -127.9486 -8.2938 -128.9241 112.5798 3.4093 125.2249 -112.9212 117.5504 -120.634 1.22 -116.1965 5.6191 127.473 15.6716 -102.8427 134.4804 -99.3772 142.1084 19.4315 134.5881 16.0738 -106.6031 -49.0918 128.7009 74.0362 -108.1711 -169.0123 8.7804 41.1254 -140.3553 -76.7293 101.79 161.2206 -20.2601 109.4309 -70.0118 -133.4338 47.1235 -9.9713 170.586 178.8196 -1.5616 0.3146 179.9334 -178.639 1.1547 -0.0969 179.6968 -179.8101 -0.2644 -0.3581 179.1876 179.749 -0.2101 0.3105 -179.6486 -179.0275 0.6005 0.1128 179.7409 179.1736 -1.4184 0.033 179.441 -0.301 179.6856 -179.9213 0.0653 -0.1354 179.9022 -179.9311 0.1065 0.1527 179.9625 -179.3972 0.4126 -0.0574 -179.9475 179.9019 0.0118 -0.1511 179.8797 -179.7837 0.247 -0.1437 179.8384 -179.5665 0.4157 0.0686 -179.946 -179.918 0.0674 0.15 -179.8354 -179.8877 0.1269 0.1014 179.9356 -179.7081 0.126 -0.1492 -179.9833 179.7406 -0.0935 0.0422 -179.9253 -179.9888 0.0438 0.1069 -179.9257 -179.8751 0.0923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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 49 49 49 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= 22155 NPrTT= 114177 LenC2= 19046 LenP2D= 59124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 7.42D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00308 0.00488 0.00550 0.00611 0.00701 0.00993 0.01205 0.01295 0.01452 0.01516 0.01801 0.01871 0.01982 0.02028 0.02056 0.02064 0.02070 0.02085 0.02086 0.02094 0.02095 0.02105 0.02106 0.02108 0.02110 0.02112 0.02113 0.02114 0.02115 0.02115 0.02116 0.02117 0.02126 0.02130 0.02137 0.02228 0.02385 0.02881 0.03727 0.04380 0.04452 0.04728 0.04903 0.05078 0.05986 0.06077 0.06314 0.06522 0.07291 0.07571 0.09392 0.09572 0.10636 0.13565 0.14672 0.14968 0.15908 0.15992 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16014 0.16025 0.16058 0.16124 0.17027 0.19068 0.21699 0.21956 0.21999 0.22000 0.22002 0.22007 0.22048 0.23434 0.23510 0.23637 0.24445 0.24856 0.24933 0.25118 0.25753 0.26278 0.26972 0.28298 0.29346 0.30099 0.30856 0.31283 0.31715 0.31832 0.32150 0.32973 0.34206 0.34744 0.34764 0.34826 0.34858 0.34894 0.34918 0.34929 0.34946 0.34974 0.35017 0.35042 0.35071 0.35141 0.35216 0.37105 0.39010 0.40279 0.40677 0.41196 0.41426 0.41580 0.41631 0.41637 0.41714 0.41965 0.42243 0.44526 0.45243 0.45321 0.45373 0.45584 0.45677 0.45853 0.45897 0.46020 0.46034 0.46280 0.47738 0.48598 0.57578 0.85506 RFO step: Lambda=-1.36944238D-07. 1 2 0.00099913 0.00000037 0.00000035 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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0.00009 -0.00019 0.00001 0.00020 0.00000 0.00014 -0.00006 2.73514 1.88885 2.39414 2.83465 2.62762 2.71361 2.74047 2.84762 1.94866 2.86520 1.94922 2.92760 2.97286 2.94738 2.07754 2.90654 2.88873 2.09730 2.88386 2.09137 2.67652 2.67540 2.68013 2.68231 2.68842 2.68605 2.66687 2.07144 2.67035 2.07499 2.66757 2.07433 2.67129 2.06985 2.66487 2.06232 2.66447 2.06418 2.67356 2.07040 2.67109 2.07041 2.67257 2.07096 2.67069 2.07120 2.07021 2.07090 2.67078 2.07052 2.66935 2.07044 2.06951 1.85939 1.96104 2.12444 2.19576 1.91249 1.92678 1.89667 1.87915 1.89329 1.93887 1.82755 1.83380 1.93113 1.95814 1.92296 1.98204 1.92665 2.02316 1.89295 1.83767 1.93912 1.84277 1.84030 1.98190 1.88973 1.94026 1.90683 1.90268 1.79523 1.95575 1.87193 2.01499 1.93370 1.88701 2.24970 2.13251 1.90087 2.11435 2.08661 2.08039 2.07320 2.13702 2.07246 2.11057 2.09255 2.07989 2.09992 2.08981 2.09336 2.10424 2.09064 2.08830 2.11190 2.08406 2.08720 2.09925 2.10116 2.08278 2.09100 2.08715 2.10502 2.09955 2.11071 2.07284 2.09949 2.09038 2.09331 2.09445 2.09304 2.09569 2.09315 2.09381 2.09623 2.10411 2.08640 2.09267 2.08783 2.09767 2.09768 2.08549 2.09822 2.09946 2.11341 2.07464 2.09513 2.10581 2.07988 2.09750 2.07670 2.10420 2.10228 -1.68406 2.51230 0.44417 -0.02114 -2.14948 2.01808 -3.09928 1.05556 -1.06006 2.95573 -0.17035 -0.25242 2.90469 -3.02985 0.13173 0.18412 -2.93749 0.35438 -1.74532 -1.73395 2.44953 -2.21779 -0.02207 1.96464 -0.11108 2.08464 -2.21183 -0.53027 1.64470 -2.57026 1.54042 -2.56779 -0.49957 -2.38709 1.76147 -0.29156 1.83018 -0.30444 -2.35748 -0.31562 -2.45025 1.77991 0.19821 2.35323 -1.82936 2.17770 -1.95046 0.15013 -1.87878 0.27624 2.37684 0.50333 -1.63223 2.49888 -1.47231 2.67532 0.52325 2.61603 0.48048 -1.67160 -0.65581 2.47152 1.46478 -1.69108 -2.83489 0.29243 0.66804 -2.53912 -1.40374 1.67228 2.77640 -0.43076 1.66610 -1.44085 -2.56969 0.60655 -0.39317 2.78307 3.07528 -0.08049 -0.00097 3.12644 -3.06964 0.07144 0.00767 -3.13444 -3.10723 0.02855 0.00102 3.13679 3.10204 -0.03879 -0.00492 3.13743 -3.11675 0.01918 0.00500 3.14093 3.11797 -0.03777 -0.00399 3.12346 -0.00603 3.13392 -3.13341 0.00654 -0.00737 3.13882 3.13474 -0.00226 0.00306 -3.13764 -3.13270 0.00978 0.00479 -3.13943 -3.13755 0.00141 -0.00339 3.14020 -3.13926 0.00434 0.00130 3.13970 -3.12645 0.01195 0.00635 -3.13985 -3.13360 0.00338 0.00032 -3.13666 3.13731 0.00033 -0.00323 -3.14155 3.13747 -0.00085 -0.00067 3.13765 -3.13962 -0.00130 0.00067 -3.13787 3.14024 0.00169 0.00039 3.13893 -3.13798 0.00056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000014 0.005429 0.000999 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.346172e-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 1 1 2 3 3 3 4 4 4 5 5 6 6 6 6 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 26 27 27 28 7 34 10 8 10 13 5 7 32 9 33 7 8 9 29 10 11 30 12 31 14 15 16 17 18 19 20 35 21 36 22 37 23 38 26 39 27 40 24 41 24 42 25 43 25 44 45 46 28 47 28 48 49 1.4475 0.9996 1.2669 1.5002 1.3905 1.4361 1.4502 1.5069 1.0312 1.5161 1.0315 1.5492 1.5732 1.5597 1.0994 1.5381 1.5286 1.1098 1.5262 1.1067 1.4164 1.4158 1.4183 1.4194 1.4227 1.4214 1.4113 1.0962 1.4131 1.098 1.4116 1.0977 1.4136 1.0953 1.4102 1.0913 1.41 1.0923 1.4148 1.0956 1.4135 1.0956 1.4143 1.0959 1.4133 1.096 1.0955 1.0959 1.4133 1.0957 1.4126 1.0956 1.0951 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 8 8 10 5 5 7 4 4 9 7 7 7 8 8 9 1 1 1 4 4 6 3 3 3 6 6 11 5 5 5 6 6 12 2 2 3 8 8 14 9 9 16 3 3 18 11 11 20 11 11 21 12 12 22 12 12 23 13 13 26 13 13 27 14 14 24 15 15 24 16 16 25 17 17 25 20 20 21 22 22 23 18 18 28 19 19 28 26 26 27 1 3 3 3 4 4 4 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 11 11 11 12 12 12 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 27 27 27 28 28 28 34 10 13 13 7 32 32 9 33 33 8 9 29 9 29 29 4 6 10 6 10 10 6 11 30 11 30 30 6 12 31 12 31 31 3 7 7 14 15 15 16 17 17 18 19 19 20 35 35 21 36 36 22 37 37 23 38 38 26 39 39 27 40 40 24 41 41 24 42 42 25 43 43 25 44 44 21 45 45 23 46 46 28 47 47 28 48 48 27 49 49 106.5439 112.3572 121.722 125.8072 109.5747 110.4007 108.6618 107.6706 108.4883 111.1066 104.7144 105.0713 110.6418 112.1959 110.1745 113.5614 110.3869 115.908 108.4557 105.2909 111.1158 105.5867 105.4368 113.5647 108.2674 111.1516 109.2576 109.0289 102.8577 112.0516 107.2663 115.4425 110.7873 108.1246 128.9022 122.1799 108.9114 121.1428 119.5522 119.1989 118.7844 122.4417 118.745 120.9245 119.897 119.1683 120.3167 119.7363 119.942 120.5629 119.7873 119.6497 121.0018 119.4118 119.5855 120.278 120.3866 119.3355 119.8064 119.5861 120.6066 120.2948 120.936 118.7644 120.2919 119.7699 119.9382 120.0036 119.9221 120.0738 119.9284 119.9635 120.1081 120.5563 119.5425 119.901 119.6238 120.187 120.1887 119.4897 120.2224 120.2877 121.0881 118.8713 120.0405 120.6552 119.1691 120.1755 118.9867 120.5622 120.4509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 34 34 34 10 10 10 13 13 13 8 8 13 13 8 8 10 10 7 7 32 32 5 5 5 32 32 32 4 4 4 33 33 33 8 8 8 9 9 9 29 29 29 7 7 7 9 9 9 29 29 29 7 7 7 8 8 8 29 29 29 1 1 4 4 6 6 3 3 6 6 30 30 5 5 6 6 31 31 8 8 15 15 8 8 14 14 9 9 17 17 9 9 16 16 3 3 19 19 3 3 18 18 11 11 35 35 11 11 36 36 12 12 37 37 12 12 38 38 13 13 39 39 13 13 40 40 14 14 41 41 15 15 42 42 16 16 43 43 17 17 44 44 18 18 47 47 19 19 48 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 26 26 26 26 27 27 27 7 7 7 8 8 8 8 8 8 10 10 10 10 13 13 13 13 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 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 23 23 23 23 26 26 26 26 27 27 27 27 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 4 6 10 6 11 30 6 11 30 2 7 2 7 18 19 18 19 9 33 9 33 1 6 10 1 6 10 6 12 31 6 12 31 1 4 10 1 4 10 1 4 10 3 11 30 3 11 30 3 11 30 5 12 31 5 12 31 5 12 31 2 3 2 3 2 3 14 15 14 15 14 15 16 17 16 17 16 17 20 35 20 35 21 36 21 36 22 37 22 37 23 38 23 38 26 39 26 39 27 40 27 40 24 41 24 41 24 42 24 42 25 43 25 43 25 44 25 44 28 47 28 47 28 48 28 48 21 45 21 45 20 45 20 45 23 46 23 46 22 46 22 46 27 49 27 49 26 49 26 -96.4517 143.9907 25.4994 -1.2082 -123.1351 115.6296 -177.5456 60.5275 -60.7078 169.3117 -9.7621 -14.5301 166.3961 -173.5752 7.5974 10.6024 -168.225 20.3123 -100.0207 -99.3299 140.3371 -127.0655 -1.2741 112.5663 -6.3622 119.4291 -126.7305 -30.3829 94.2206 -147.2648 88.2841 -147.1124 -28.5978 -136.7643 100.9396 -16.706 104.8623 -17.4338 -135.0794 -18.0812 -140.3773 101.9771 11.3547 134.8278 -104.8085 124.7769 -111.7501 8.6137 -107.6441 15.829 136.1927 28.8333 -93.5139 143.1822 -84.3686 153.2843 29.9804 149.8787 27.5316 -95.7723 -37.5508 141.5976 83.9536 -96.898 -162.3917 16.7567 38.2742 -145.5016 -80.4189 95.8053 159.0822 -24.6936 95.4365 -82.5834 -147.2671 34.713 -22.5686 159.4115 176.1932 -4.6206 -0.0441 179.1421 -175.8703 4.1032 0.4278 -179.5987 -178.0352 1.628 0.0588 179.722 177.7433 -2.2054 -0.2773 179.7739 -178.569 1.1043 0.2668 179.9401 178.6342 -2.1685 -0.2139 178.9834 -0.3505 179.5544 -179.535 0.3699 -0.4174 179.8428 179.6091 -0.1307 0.1702 -179.7741 -179.4924 0.5632 0.2698 -179.884 -179.781 0.0653 -0.1846 179.9254 -179.8545 0.2555 0.0757 179.8896 -179.1389 0.675 0.3619 -179.8994 -179.5428 0.1959 0.0203 -179.7185 179.7597 0.0209 -0.1802 -179.9903 179.7641 -0.046 -0.0381 179.7718 -179.8839 -0.0739 0.0442 -179.7923 179.9329 0.0964 0.0109 179.8476 -179.8011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 350.26499999999976 AuxInfo=1/0/N:25,24,28,22,23,20,21,26,27,16,17,14,15,18,19,12,11,13,6,9,8,10,7,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.3,27.1/rA:49OO1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s4s6;s3s6;s5s6;s2s3s7;s8;s9;s3;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s20s21;s22s23;s18;s19;s26s27;s6;s8;s9;s4;s5;s1;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.943764 0.000000 3.459828 2.343688 0.000000 2.390432 3.139364 3.344430 0.000000 3.393574 4.329255 3.819103 1.436408 0.000000 2.427368 3.653446 2.442287 2.462846 2.451306 0.000000 1.412846 2.459859 2.393150 1.494628 2.392091 1.551121 0.000000 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5.253609 2.825361 1.413098 6.393855 6.685583 6.509250 4.708591 2.444710 0.000000 5.955466 8.237001 7.392972 5.511832 4.629441 5.020470 5.781673 6.242039 3.844971 7.228999 6.726736 2.463043 8.697563 7.591316 6.630746 1.411631 2.828169 9.849381 9.016987 8.281967 7.406640 0.000000 4.365221 7.042367 6.809743 4.802111 4.578120 4.451365 4.765083 5.972609 3.872812 6.271164 6.515050 2.456874 8.234414 7.012989 6.877725 2.814289 1.413593 9.168319 8.895033 7.787516 7.661564 2.442420 0.000000 6.870569 7.064086 5.188539 7.444877 7.208838 5.101126 6.295789 4.366615 6.019114 6.142088 2.839843 6.675129 5.437087 2.451025 2.447944 7.265915 7.138279 6.506011 5.066798 1.414791 1.413494 8.199260 8.088362 0.000000 5.628377 8.189179 7.691956 5.668030 5.116424 5.271046 5.805662 6.680904 4.372819 7.314620 7.158894 2.847760 9.077598 7.812238 7.264726 2.446426 2.454980 10.121165 9.575655 8.497387 7.991851 1.414278 1.413284 8.581319 0.000000 6.753513 4.241893 3.770673 6.443679 7.005157 6.215893 5.872255 5.014570 7.277543 4.394707 5.409867 8.697932 2.450965 5.367971 6.369202 9.789514 9.137824 1.410210 2.816472 6.291130 7.172064 11.107533 10.537727 7.139979 11.449928 0.000000 7.277305 5.412850 3.765148 6.633120 6.692157 5.866404 6.114165 4.347567 6.696465 4.962061 4.415015 8.169641 2.455704 4.747504 4.888806 9.008636 8.916059 2.826168 1.409994 5.472577 5.604201 10.383437 10.303816 5.870515 10.975467 2.434695 0.000000 7.615570 5.342759 4.283077 7.106697 7.409376 6.630086 6.580684 5.223898 7.574312 5.224103 5.412383 9.045906 2.847266 5.510601 6.095858 10.000567 9.658871 2.458550 2.452427 6.264603 6.793524 11.362914 11.063843 6.872191 11.851302 1.413327 1.412554 0.000000 2.609114 4.136597 3.096911 3.304969 3.352031 1.099360 2.192991 2.208279 2.238759 3.067287 2.556620 2.738547 4.433037 2.984161 3.405738 3.952017 2.870847 5.481291 5.048463 4.035141 4.355315 4.942569 4.127705 4.619898 5.018369 6.777938 6.437370 7.200662 0.000000 4.452900 4.303138 2.127447 3.433976 2.947258 2.204166 3.096257 1.109821 2.565990 3.096279 2.162113 4.029913 2.849467 3.438950 2.640339 4.814638 4.972531 4.212418 2.851001 4.602838 4.044852 6.193785 6.316464 4.848912 6.841752 5.208677 4.196721 5.218756 3.016278 0.000000 4.440466 5.496878 3.907626 3.271506 2.125839 2.209642 3.366493 2.658456 1.106669 4.273925 3.454924 2.145850 4.985228 4.701892 3.491939 2.599299 3.438978 6.263038 5.106404 5.694180 4.743858 4.001573 4.589209 5.715802 4.819780 7.377072 6.433964 7.465801 2.831402 2.258045 0.000000 2.375146 3.702177 4.163430 1.031221 2.051586 3.108692 2.080519 4.198434 2.936969 3.225915 5.552586 3.339327 5.400046 6.184996 6.454222 4.494839 3.273766 5.963648 6.375031 7.502222 7.725918 5.364446 4.386454 8.189621 5.321808 7.287718 7.627597 8.038650 3.781347 4.413501 3.921292 0.000000 4.215776 4.547865 3.524945 2.028692 1.031461 2.853752 2.943493 3.101968 2.118644 3.572945 4.508380 3.356605 4.448847 5.646827 4.984953 4.049821 4.315020 5.425675 4.845315 6.912151 6.384409 5.357643 5.557548 7.231282 6.001152 6.514928 6.046447 6.796992 3.906364 2.567455 2.273248 2.812907 0.000000 0.999565 2.227670 3.626013 2.882999 4.153551 3.289856 1.979481 4.150583 4.274785 2.333928 5.073495 4.729153 4.788325 5.023136 6.343399 6.139167 4.181155 5.007115 6.063805 6.251406 7.355272 6.934815 5.277247 7.318868 6.572102 6.389564 7.243251 7.395151 3.408036 4.953364 5.263465 2.821408 4.759522 0.000000 4.169948 3.823754 2.686144 5.177479 5.587835 3.362066 3.778763 2.775094 4.859958 3.197082 2.178934 5.754410 3.185470 1.096156 3.436878 6.898705 5.862890 3.901444 3.775372 2.176571 3.921476 7.946503 7.066526 3.443088 8.024361 4.925230 4.828812 5.333516 3.058982 3.791766 5.129431 5.857992 5.726097 4.288327 0.000000 6.066665 6.360728 4.073933 5.497048 4.730697 3.568678 4.971107 2.742427 3.717105 5.144224 2.180529 4.679156 4.541411 3.439103 1.098036 5.001597 5.723184 5.955138 3.983653 3.917477 2.176626 6.226293 6.820046 3.440539 7.043849 6.726054 5.080766 6.373116 3.758568 2.398822 2.942274 6.351733 4.501998 6.713300 4.346010 0.000000 5.828591 7.501034 6.197027 4.756445 3.493537 4.138441 5.135819 4.946626 2.719260 6.353546 5.510841 2.178413 7.325475 6.658084 5.239460 1.097696 3.436906 8.579653 7.412478 7.432409 6.190501 2.174334 3.911964 7.230175 3.438717 9.709803 8.705226 9.780642 4.405384 4.582620 2.343909 4.987048 3.879570 6.771622 7.145790 4.581514 0.000000 2.210323 4.897353 4.883261 3.130368 3.400431 2.767093 2.729889 4.331450 2.813466 4.188035 5.047916 2.187987 6.318528 5.419144 5.785750 3.441026 1.095329 7.127827 7.160967 6.412605 6.722847 3.923388 2.171435 7.004775 3.440802 8.521122 8.550128 9.165597 2.515965 4.889863 3.823800 2.845130 4.377849 3.157373 5.256517 5.906486 4.350978 0.000000 4.837606 2.151331 2.714359 4.884835 5.784566 4.947285 4.204770 4.205813 6.124340 2.673934 4.915308 7.390119 2.179013 4.790405 6.175888 8.639792 7.573000 1.091314 3.441213 5.966765 7.132872 9.852608 8.931129 7.046109 9.985847 2.178710 3.917478 3.447782 5.468753 4.696166 6.529636 5.574887 5.561709 4.330995 4.046632 6.591776 8.775534 6.815332 0.000000 6.064662 4.997336 2.716560 5.343901 5.106131 4.136580 4.803467 2.575527 4.820578 4.096275 2.595504 6.244371 2.193134 3.426103 2.895825 6.981889 7.108289 3.451251 1.092301 4.283513 3.880271 8.346029 8.452463 4.480055 9.006880 3.908464 2.159505 3.431283 4.694470 2.270502 4.424139 6.360718 4.545115 6.307593 3.835644 2.965295 6.652934 6.902429 4.356381 0.000000 6.347967 6.291618 5.027793 7.488268 7.671607 5.335318 6.098846 4.737549 6.639533 5.691905 3.443080 7.292494 5.233892 2.174273 3.915053 8.193994 7.401139 5.923457 5.304814 1.095616 3.438216 9.084139 8.377809 2.179261 9.172064 6.586782 6.041989 6.651599 4.733639 5.565721 6.677168 8.139466 7.807547 6.550525 2.502378 5.013059 8.388759 6.958282 6.231421 5.144009 0.000000 7.725551 8.090121 5.890479 7.712163 7.070989 5.466940 6.900830 4.720668 5.853153 6.975742 3.447166 6.473655 6.159381 3.920973 2.177567 6.670855 7.286026 7.443929 5.462501 3.439350 1.095620 7.618858 8.164773 2.179554 8.321028 8.029893 6.254073 7.519319 5.210850 4.731072 5.188273 8.500262 6.960387 8.340814 5.017085 2.502817 6.344152 7.457182 8.122691 4.540082 4.346058 0.000000 7.036382 9.251928 8.291159 6.452885 5.449346 5.965939 6.795653 7.076878 4.711252 8.212709 7.498726 3.452679 9.544727 8.424693 7.235329 2.176935 3.924062 10.742243 9.754976 9.038955 7.936942 1.095913 3.437863 8.816562 2.180870 11.959596 11.089291 12.131785 5.912994 6.919437 4.678533 6.330323 6.072407 8.015196 8.861529 6.731152 2.500963 5.019290 10.802840 9.014876 9.873253 8.009988 0.000000 4.508642 7.290815 7.351603 5.351005 5.373195 5.101765 5.208480 6.653129 4.753644 6.668970 7.161514 3.446245 8.786326 7.483035 7.637485 3.910322 2.174266 9.612746 9.556641 8.223075 8.359426 3.436748 1.096042 8.635542 2.177857 11.006868 10.959357 11.632539 4.673256 7.116635 5.558159 4.807952 6.385761 5.314956 7.420781 7.689789 5.007999 2.490643 9.271168 9.192553 8.694410 8.918641 4.345651 0.000000 7.844946 8.070429 6.255814 8.517766 8.269259 6.152118 7.347119 5.461953 7.036150 7.193017 3.935355 7.593736 6.435468 3.443610 3.441802 8.104275 8.013004 7.437985 6.004735 2.181848 2.180698 8.946541 8.866340 1.095514 9.306378 7.977995 6.673678 7.644579 5.600930 5.923882 6.707512 9.239287 8.303039 8.282896 4.347499 4.346001 8.065796 7.904688 7.985956 5.433459 2.512428 2.513405 9.506016 9.374502 0.000000 6.539160 9.175192 8.760866 6.688351 6.174794 6.338133 6.831135 7.756361 5.468606 8.345634 8.179120 3.943634 10.153927 8.776180 8.247166 3.440949 3.447942 11.181742 10.659333 9.387616 8.889449 2.182065 2.181869 9.441054 1.095876 12.519945 12.060193 12.935485 6.025025 7.930561 5.892554 6.265051 7.061532 7.450918 8.984941 8.037565 4.344935 4.343592 11.017407 10.082390 10.016544 9.168913 2.515641 2.512365 10.101831 0.000000 7.316083 4.636118 4.647650 7.115056 7.810023 7.080012 6.567884 5.983272 8.170682 5.048073 6.406021 9.559588 3.437589 6.248441 7.419381 10.700197 9.908721 2.163634 3.912107 7.138717 8.190694 11.995312 11.294938 8.067219 12.269766 1.095676 3.431263 2.179093 7.621223 6.226331 8.346394 7.881726 7.351129 6.823285 5.689554 7.805569 10.666428 9.221917 2.494968 5.004127 7.317868 9.068077 12.876375 11.698058 8.868145 13.327526 0.000000 8.161249 6.453540 4.638041 7.417877 7.302648 6.524237 6.948844 4.963687 7.228177 5.910725 4.855241 8.686331 3.442505 5.274092 5.028553 9.395111 9.539306 3.921751 2.166650 5.809250 5.596232 10.774010 10.900866 5.964700 11.467931 3.432244 1.095634 2.179809 7.072421 4.665902 6.811706 8.434687 6.597527 8.203212 5.537569 5.123110 8.985297 9.267530 5.013055 2.469645 6.421762 6.078041 11.400283 11.615890 6.671551 12.546087 4.344066 0.000000 8.691838 6.346350 5.378208 8.160287 8.445572 7.717015 7.668944 6.290799 8.634278 6.298375 6.405851 10.114809 3.942411 6.462130 6.994024 11.038428 10.749553 3.450575 3.445287 7.093121 7.589541 12.410032 12.154458 7.637379 12.926919 2.184232 2.182348 1.095146 8.279442 6.237889 8.481994 9.087522 7.790123 8.439045 6.308146 7.254505 10.777079 10.260693 4.352848 4.332785 7.417979 8.246844 13.155989 12.727397 8.324236 14.012609 2.518695 2.518296 0.000000 0.2902512 0.1226092 0.1009664 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= 308 308 308 308 308 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 22155 NPrTT= 114177 LenC2= 18938 LenP2D= 58691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 7.96D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 304 305 306 307 307 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1201.68529289547 -1201.66028984824 0.025003047236 -1201.98112820519 -0.320838356957 -1201.94538514848 0.035743056712 -1202.10875241062 -0.163367262138 -1202.13281068699 -0.024058276369 -1202.13380204482 -0.000991357834 -1202.13410494337 -0.000302898542 -1202.13411727663 -0.000012333262 -1202.13433992553 -0.000222648898 -1202.13435433415 -0.000014408625 -1202.13435132941 0.000003004744 -1202.13435510611 -0.000003776706 -1202.13435516142 -0.000000055304 -1202.13435516452 -0.000000003100 -1202.13435516475 -0.000000000233 -1202.13435516483 -0.000000000080 -1202.13435516485 -0.000000000020 -1202.13435516 18 1.197182248726e+03 -7.923033208728e+03 2.961861658112e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333564 IEndB= 333564 NGot= 402653184 MDV= 402440267 LenX= 402440267 LenY= 402336142 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. 7.41268748e-02 -1.25930116e+00 -5.94450037e-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 8 8 7 7 7 6 6 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 -0.005414517 -0.000091202 0.028218600 0.033837828 0.052621790 0.048249475 -0.006022404 -0.002550450 -0.001553559 -0.007576416 0.004921205 0.011010762 0.012444706 0.002219345 -0.026867574 -0.000588767 0.005805691 0.001182775 0.008670204 -0.001025538 -0.010518075 0.007640060 0.008106044 -0.004342954 -0.008677904 -0.001596616 -0.001364409 -0.037866195 -0.057014484 -0.045597461 0.001516490 0.007243058 -0.009409347 0.010440199 -0.002735160 -0.009928609 -0.017610102 0.002826587 0.005577996 0.000999014 0.004676192 0.005981937 -0.001298768 0.000443717 -0.002288316 -0.000466044 -0.000721426 -0.002305048 0.004249717 0.004343493 0.008449150 -0.000390718 0.008901941 0.011228257 -0.004072729 -0.002244957 -0.002094249 0.002755671 -0.000514245 0.009445150 -0.002603022 -0.008094349 -0.006922756 -0.006358536 -0.003770652 -0.007792956 -0.002581155 0.002451495 0.008666491 0.001540398 -0.010851061 0.001408511 -0.010035110 -0.003174976 0.002006105 0.007296207 0.003990514 0.003063836 0.001571628 -0.006127703 -0.008163464 0.010476431 -0.000136507 -0.002625822 0.006003011 0.009065930 -0.005365663 -0.000777350 -0.002574514 0.008367784 -0.003035974 0.004670660 0.006216748 0.007111584 -0.004170911 0.000492584 -0.004501132 -0.001648240 0.000128751 0.002380211 0.000391913 -0.001533861 0.001047023 0.003033651 0.001994531 -0.001608890 0.002774838 -0.005431548 0.003385941 -0.000549164 -0.005338893 0.001513983 -0.000733283 0.001612501 -0.000717064 -0.002688140 -0.003173447 -0.002836023 -0.001864842 -0.001280699 0.001430285 -0.001191832 0.003687411 -0.000675210 -0.003389649 -0.003064604 -0.003224488 -0.002199440 -0.003387915 -0.001729037 0.000481412 0.004376691 0.000902320 -0.004449948 0.000853967 -0.004902942 -0.001753600 0.001082440 0.002233718 0.001919961 0.001949529 0.000761124 -0.002437317 -0.003111595 0.005362745 -0.000589229 -0.001789161 0.057014484 0.011128983 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1202.15190977076 -1202.15192389164 -0.000014120883 -1202.15192330475 0.000000586891 -1202.15192402682 -0.000000722072 -1202.15192406371 -0.000000036888 -1202.15192407235 -0.000000008640 -1202.15192407313 -0.000000000786 -1202.15192407312 0.000000000016 -1202.15192407321 -0.000000000091 -1202.15192407 9 1.196157075463e+03 -7.879036392561e+03 2.940310608011e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333564 IEndB= 333564 NGot= 402653184 MDV= 402440267 LenX= 402440267 LenY= 402336142 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.646356 0.660959 0.668585 0.671947 0.683336 0.690318 0.694933 0.701188 0.715483 0.721245 0.726837 0.732666 0.752608 0.765338 0.774518 0.784496 0.805776 0.833052 0.846014 0.873843 0.883378 0.892533 0.896672 0.899937 0.911268 0.914026 0.916614 0.922764 0.927906 0.938925 0.947608 0.959594 0.975551 0.984991 0.991858 1.004071 1.005985 1.016488 1.020112 1.030333 1.043507 1.057828 1.085002 1.089547 1.104417 1.117423 1.126476 1.130627 1.137446 1.153922 1.177606 1.184004 1.210727 1.227598 1.233033 1.256962 1.300119 1.316789 1.326112 1.368760 1.380986 1.394722 1.454589 1.485150 1.509687 1.516267 1.531713 1.574613 1.586670 1.670214 1.725294 1.810477 22.288205 22.329556 22.352628 22.454385 22.521674 22.544841 22.546132 22.556734 22.560346 22.561663 22.592881 22.630008 22.634006 22.641504 22.660065 22.674940 22.685063 22.692460 22.709309 22.727120 22.773691 22.776707 22.788211 31.473402 31.511237 31.548818 41.548094 41.560680 29.116942 29.117293 22.044689 22.049114 22.048137 15.954545 15.957737 15.957297 15.956620 15.957107 15.954333 15.954467 15.954552 15.955807 15.955577 15.956187 15.954307 15.954718 15.954091 15.955478 15.955529 15.955974 15.955573 15.954717 15.954044 15.956211 15.955590 15.953851 2.278052 2.548057 1.950618 2.059018 1.507539 1.519477 1.514035 1.597916 1.833105 1.609164 1.608190 1.704807 1.614420 1.616293 1.669498 1.732101 1.622050 1.555512 1.520082 1.440086 1.578221 1.445721 1.555466 1.464282 1.552162 1.346481 1.269488 1.209729 1.328052 1.172334 1.279133 1.504060 1.400083 1.416308 1.457024 1.499259 1.430360 1.331821 1.390929 1.365190 1.252974 1.292174 1.378151 1.491542 1.605839 1.406484 1.671755 1.435028 1.179858 1.375287 1.149916 1.353517 1.123548 1.420847 1.379864 1.487717 1.755577 1.510099 1.651052 1.541826 2.160227 1.160454 1.360029 1.407651 1.932554 1.206224 1.232554 1.885719 1.565109 1.858349 1.876770 1.437399 1.403010 1.411928 1.466692 1.365121 1.837041 1.627851 1.543938 1.661139 1.557838 1.456922 1.438009 1.650730 1.533551 1.708206 1.499616 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2.284614 2.164541 2.222230 2.748466 2.508999 2.403115 2.467858 2.536192 2.488236 2.307076 2.474331 2.362837 2.364829 2.452111 2.618178 2.996688 2.718529 2.827885 2.845539 2.850316 2.909289 2.811563 2.929825 2.688194 2.946634 2.926648 2.875694 2.900112 2.811511 2.913916 2.925052 2.999580 2.889888 2.999671 3.024404 3.038111 2.888764 2.956137 2.921984 2.851058 2.840470 2.796557 2.854550 2.887569 2.635134 2.702298 2.712968 2.933176 2.720785 3.022511 2.638715 2.729368 2.851565 3.107974 2.799716 3.140791 2.856101 3.124664 2.908933 3.047849 3.129734 3.466962 3.300383 3.383638 3.903080 3.894822 4.998742 5.163330 57.409687 57.407588 57.408104 57.411460 57.413591 57.411592 57.406393 57.406304 57.409243 57.406167 57.410181 57.397504 57.394683 57.399816 57.392109 57.396615 57.397320 57.398535 57.384978 57.395299 57.383997 57.383085 57.381687 80.088709 80.054313 80.068951 105.843457 105.843444 1.196157075463D+03 PT10059.800S 2018-04-13T00:17:17.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O N N N C C 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 -0.427743 -0.205363 -0.281993 -0.289941 -0.291454 -0.237953 -0.088186 -0.312595 -0.440467 0.162981 0.530948 0.615143 0.445496 -0.359343 -0.453502 -0.479592 -0.392044 -0.357840 -0.337747 -0.237667 -0.227092 -0.230180 -0.260159 -0.244359 -0.248018 -0.240996 -0.249216 -0.250486 0.323999 0.225823 0.225230 0.302267 0.284641 0.375155 0.250474 0.234864 0.228657 0.298974 0.304119 0.257244 0.232209 0.230851 0.227296 0.228250 0.234702 0.231495 0.231357 0.228779 0.232980 0.00000 -10.01299 -10.00075 -9.97457 -9.96002 -9.94986 -9.93225 -9.92998 -9.92130 -9.92038 -9.91883 -9.91835 -9.91720 -9.91322 -9.91318 -9.91249 -9.90967 -9.90814 -9.90495 -9.90427 -9.90405 -9.90405 -9.90272 -9.89697 -0.98338 -0.94931 -0.90805 -0.89157 -0.79438 -0.78242 -0.77753 -0.74512 -0.73586 -0.70966 -0.68843 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6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13232 0.85943 0.94172 0.91847 1.18415 1.26557 0.99952 0.42605 0.46139 0.26212 1.13252 0.85918 0.97194 0.86813 1.26079 1.06866 1.04786 0.40127 0.32033 0.32896 1.15920 0.83095 0.81710 0.76121 0.97242 1.03166 1.07455 0.11758 0.23885 0.24968 1.15953 0.83073 0.84916 0.78833 1.07137 1.03610 0.87705 0.33578 0.26169 0.09429 1.15958 0.83069 0.85652 0.78439 1.13427 0.94170 0.88825 0.39065 0.16960 0.12186 1.17432 0.81383 0.72106 0.64426 0.85248 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0.21293 1.17433 0.81404 0.75040 0.53902 0.93074 0.84844 0.85278 0.04337 0.19594 0.17593 1.17442 0.81412 0.75602 0.53254 0.77591 0.91484 0.91226 0.22924 -0.01298 0.13650 1.17442 0.81414 0.75547 0.52987 0.77487 0.92354 0.90540 0.20905 0.06364 0.07457 1.17441 0.81414 0.75467 0.52665 0.91736 0.77178 0.91606 0.06509 0.23869 0.05609 1.17441 0.81409 0.75397 0.53743 0.91228 0.76505 0.92664 0.01154 0.22492 0.13989 1.17442 0.81416 0.75560 0.54168 0.77545 0.93842 0.88767 0.20736 0.13138 0.01401 1.17442 0.81416 0.75567 0.53342 0.92989 0.76844 0.90327 0.14299 0.22305 -0.00545 1.17442 0.81410 0.75508 0.54085 0.92027 0.83003 0.85339 0.06420 0.17478 0.10392 1.17441 0.81410 0.75366 0.54260 0.90774 0.83351 0.86533 0.00275 0.17700 0.17727 1.17441 0.81416 0.75448 0.53633 0.93079 0.82460 0.85171 0.14116 0.12506 0.09449 0.51081 0.16838 0.51627 0.24957 0.51771 0.25253 0.49587 0.18828 0.50659 0.20768 0.46753 0.14872 0.51427 0.23428 0.51623 0.25712 0.51709 0.26065 0.51156 0.17590 0.50625 0.18728 0.51895 0.22597 0.51540 0.25461 0.51575 0.25562 0.51642 0.25920 0.51624 0.25811 0.51531 0.25234 0.51602 0.25591 0.51562 0.25551 0.51605 0.25737 0.51561 0.25394 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 O O N N N C C 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 -0.450741 -0.259631 -0.253193 -0.304021 -0.277493 -0.291776 -0.035603 -0.305838 -0.409629 0.142341 0.533244 0.573240 0.429003 -0.366565 -0.440224 -0.438579 -0.403046 -0.356362 -0.324993 -0.232873 -0.224962 -0.234943 -0.260217 -0.240151 -0.239866 -0.231032 -0.248378 -0.247194 0.320812 0.234166 0.229763 0.315851 0.285734 0.383755 0.251449 0.226650 0.222260 0.312537 0.306465 0.255079 0.229987 0.228633 0.224379 0.225647 0.232353 0.228065 0.228868 0.226579 0.230452 0.00000 2.64340743e-01 -1.55195604e+00 -7.98015883e-01 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AuxInfo=1/0/N:25,24,28,22,23,20,21,26,27,16,17,14,15,18,19,12,11,13,6,9,8,10,7,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.3,27.1/rA:49OO1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s4s6;s3s6;s5s6;s2s3s7;s8;s9;s3;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s20s21;s22s23;s18;s19;s26s27;s6;s8;s9;s4;s5;s1;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000289934 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C23H21N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 350.26499999999976 0 1 AuxInfo=1/0/N:25,24,28,22,23,20,21,26,27,16,17,14,15,18,19,12,11,13,6,9,8,10,7,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.3,27.1/rA:49OO1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s4s6;s3s6;s5s6;s2s3s7;s8;s9;s3;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s20s21;s22s23;s18;s19;s26s27;s6;s8;s9;s4;s5;s1;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24146.inp" -scrdir="/scratch/" chk=000289934-Freq.chk nprocshared=4 mem=3GB #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 000289934 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 16 16 14 14 14 12 12 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 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000301 0.000064 0.074554 0.020090 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.374039e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2540.4167262585 322 756 322 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.26499999999976 AuxInfo=1/0/N:25,24,28,22,23,20,21,26,27,16,17,14,15,18,19,12,11,13,6,9,8,10,7,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.3,27.1/rA:49OO1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s4s6;s3s6;s5s6;s2s3s7;s8;s9;s3;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s20s21;s22s23;s18;s19;s26s27;s6;s8;s9;s4;s5;s1;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.799088 0.000000 3.526218 2.398126 0.000000 2.426023 3.225180 3.249550 0.000000 3.489650 4.420348 3.681930 1.450176 0.000000 2.540592 3.652157 2.445798 2.429363 2.404898 0.000000 1.447491 2.458895 2.384428 1.506881 2.416188 1.549150 0.000000 3.682359 3.631089 1.500190 3.282051 3.176612 1.573199 2.472424 0.000000 3.415066 4.791478 3.622330 2.395044 1.516079 1.559692 2.467596 2.600287 0.000000 2.422912 1.266876 1.390502 2.511231 3.452049 2.458859 1.538075 2.402297 3.637328 0.000000 4.605323 4.644352 2.533956 4.713117 4.540358 2.558754 3.692028 1.528642 3.606881 3.543688 0.000000 3.752704 5.811333 4.967429 3.254979 2.522896 2.609020 3.353248 3.937185 1.526153 4.770109 4.667913 0.000000 4.856338 3.043636 1.436062 4.464126 4.841269 3.826678 3.770424 2.564834 4.893437 2.516410 3.160290 6.310481 0.000000 4.720359 4.628680 2.987946 5.441380 5.566665 3.321489 4.151221 2.565590 4.647583 3.783285 1.416351 5.537583 3.457160 0.000000 5.762839 5.994990 3.766870 5.615458 5.101457 3.441638 4.806604 2.544809 4.012854 4.841208 1.415785 4.938076 4.221039 2.442742 0.000000 5.164877 7.160424 6.124502 4.432966 3.401377 3.842332 4.715466 4.948186 2.534778 6.078992 5.533055 1.418268 7.381913 6.521978 5.465985 0.000000 3.208961 5.748476 5.407190 3.517530 3.337072 3.064713 3.397587 4.604593 2.582235 4.903649 5.273116 1.419400 6.830429 5.837602 5.762014 2.441807 0.000000 5.344359 2.902032 2.487201 5.138611 5.792524 4.916483 4.482907 3.866635 6.040298 2.990024 4.447384 7.411449 1.422677 4.443800 5.576311 8.567423 7.775254 0.000000 5.995006 4.447859 2.473365 5.373106 5.403977 4.460040 4.794814 2.938378 5.317596 3.776376 3.147959 6.776814 1.421404 3.661195 3.779271 7.654072 7.509678 2.452661 0.000000 5.934906 5.958826 4.371860 6.791725 6.825061 4.552332 5.492758 3.859921 5.758113 5.179271 2.452682 6.481283 4.654775 1.411260 2.819461 7.320402 6.754040 5.562056 4.606369 0.000000 6.793605 7.076165 4.941648 6.932991 6.451696 4.641174 6.004587 3.849501 5.258428 5.998938 2.456803 5.974399 5.253609 2.825362 1.413098 6.393855 6.685583 6.509250 4.708591 2.444711 0.000000 5.955466 8.237001 7.392972 5.511833 4.629441 5.020470 5.781673 6.242039 3.844971 7.229000 6.726736 2.463044 8.697564 7.591316 6.630746 1.411631 2.828169 9.849381 9.016987 8.281967 7.406640 0.000000 4.365221 7.042367 6.809743 4.802111 4.578119 4.451365 4.765083 5.972610 3.872812 6.271164 6.515050 2.456874 8.234414 7.012989 6.877725 2.814288 1.413593 9.168319 8.895033 7.787516 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3.943634 10.153927 8.776180 8.247166 3.440950 3.447942 11.181743 10.659334 9.387616 8.889449 2.182065 2.181869 9.441054 1.095876 12.519946 12.060194 12.935485 6.025025 7.930561 5.892554 6.265051 7.061533 7.450919 8.984942 8.037565 4.344936 4.343592 11.017407 10.082391 10.016545 9.168913 2.515642 2.512365 10.101831 0.000000 7.316083 4.636118 4.647650 7.115056 7.810023 7.080012 6.567884 5.983272 8.170682 5.048072 6.406021 9.559588 3.437589 6.248441 7.419381 10.700197 9.908721 2.163635 3.912107 7.138716 8.190694 11.995312 11.294938 8.067219 12.269766 1.095675 3.431263 2.179093 7.621223 6.226331 8.346393 7.881726 7.351129 6.823285 5.689554 7.805569 10.666428 9.221917 2.494969 5.004126 7.317868 9.068077 12.876375 11.698058 8.868144 13.327526 0.000000 8.161250 6.453540 4.638041 7.417877 7.302649 6.524237 6.948844 4.963687 7.228177 5.910725 4.855241 8.686332 3.442505 5.274093 5.028553 9.395112 9.539306 3.921751 2.166649 5.809250 5.596232 10.774010 10.900866 5.964700 11.467932 3.432244 1.095634 2.179809 7.072421 4.665902 6.811706 8.434687 6.597527 8.203212 5.537569 5.123109 8.985297 9.267530 5.013055 2.469645 6.421762 6.078041 11.400284 11.615890 6.671550 12.546088 4.344066 0.000000 8.691839 6.346350 5.378208 8.160286 8.445573 7.717015 7.668944 6.290799 8.634278 6.298375 6.405850 10.114810 3.942411 6.462130 6.994024 11.038428 10.749553 3.450575 3.445287 7.093121 7.589541 12.410032 12.154458 7.637380 12.926919 2.184231 2.182347 1.095147 8.279442 6.237889 8.481994 9.087522 7.790124 8.439045 6.308146 7.254505 10.777079 10.260694 4.352848 4.332785 7.417979 8.246844 13.155990 12.727398 8.324236 14.012610 2.518695 2.518296 0.000000 C23H21N3O2 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 0 350.26499999999976 AuxInfo=1/0/N:25,24,28,22,23,20,21,26,27,16,17,14,15,18,19,12,11,13,6,9,8,10,7,5,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.3,27.1/rA:49OO1NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s1s4s6;s3s6;s5s6;s2s3s7;s8;s9;s3;s11;s11;s12;s12;s13;s13;s14;s15;s16;s17;s20s21;s22s23;s18;s19;s26s27;s6;s8;s9;s4;s5;s1;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2902512 0.1226092 0.1009664 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= 22155 NPrTT= 114177 LenC2= 18938 LenP2D= 58691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 7.96D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 303 303 304 304 305 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1201.72481048061 -1201.63619696788 0.088613512730 -1201.98591824495 -0.349721277071 -1202.00252937159 -0.016611126642 -1202.14237622084 -0.139846849253 -1202.15092841484 -0.008552194001 -1202.15156229990 -0.000633885055 -1202.15177405226 -0.000211752365 -1202.15178551933 -0.000011467063 -1202.15171685420 0.000068665124 -1202.15173154822 -0.000014694013 -1202.15172824228 0.000003305938 -1202.15173217550 -0.000003933216 -1202.15173228150 -0.000000106009 -1202.15173228611 -0.000000004606 -1202.15173228634 -0.000000000227 -1202.15173228635 -0.000000000009 -1202.15173228638 -0.000000000032 -1202.15173229 18 1.196158159548e+03 -7.879037600474e+03 2.940310982381e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334096 IEndB= 334096 NGot= 402653184 MDV= 402439735 LenX= 402439735 LenY= 402335610 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652368 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= 740000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 5.38D+02 1.09D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 1.06D+02 2.40D+00. 147 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 4.28D-01 5.87D-02. 147 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 2.34D-04 8.98D-04. 117 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 4.89D-08 2.12D-05. 11 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 5.97D-12 1.29D-07. 3 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 3.67D-15 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 7.82D-14 Solved reduced A of dimension 719 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 337.809 10.361 248.705 5.938 -32.690 217.294 528.556 18.987 475.047 5.884 -123.198 480.645 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13026.900S 2018-04-13T01:11:52.000+02:00 -18.77977 -18.75966 -14.06498 -14.02153 -14.01795 -10.01298 -10.00073 -9.97457 -9.96002 -9.94985 -9.93224 -9.92997 -9.92127 -9.92036 -9.91882 -9.91835 -9.91720 -9.91320 -9.91318 -9.91249 -9.90967 -9.90814 -9.90494 -9.90426 -9.90406 -9.90403 -9.90271 -9.89695 -0.98338 -0.94931 -0.90805 -0.89157 -0.79438 -0.78242 -0.77753 -0.74512 -0.73586 -0.70966 -0.68842 -0.68582 -0.68093 -0.67224 -0.66890 -0.64137 -0.60764 -0.57351 -0.56728 -0.56246 -0.55236 -0.54486 -0.53223 -0.52278 -0.51750 -0.49394 -0.48504 -0.47484 -0.47030 -0.45666 -0.44878 -0.44004 -0.43134 -0.41623 -0.41047 -0.40784 -0.40576 -0.40019 -0.39759 -0.39316 -0.38663 -0.38462 -0.38170 -0.37181 -0.37079 -0.36763 -0.35719 -0.35134 -0.33733 -0.33641 -0.32911 -0.32361 -0.31872 -0.31509 -0.31384 -0.30859 -0.30545 -0.29953 -0.29200 -0.27310 -0.26680 -0.24021 -0.23821 -0.23028 -0.22646 -0.22384 -0.22267 -0.21439 -0.20556 -0.18332 -0.06593 -0.05566 -0.05257 -0.04010 -0.03893 -0.03598 -0.01691 0.04140 0.04514 0.05751 0.06850 0.08073 0.08363 0.08650 0.08990 0.09141 0.09908 0.10104 0.11404 0.11765 0.12541 0.12659 0.12969 0.13081 0.13239 0.13492 0.13659 0.14051 0.14454 0.14922 0.15791 0.15989 0.16561 0.16846 0.17383 0.17714 0.18086 0.18992 0.19612 0.20319 0.20767 0.20962 0.21666 0.22586 0.22934 0.23593 0.24402 0.24776 0.25598 0.25759 0.26762 0.26885 0.27349 0.27871 0.28017 0.28487 0.29037 0.29130 0.29675 0.30438 0.30818 0.31157 0.31665 0.32535 0.32725 0.33512 0.34162 0.34282 0.34781 0.34862 0.35273 0.35434 0.35844 0.36145 0.36449 0.36923 0.37235 0.37403 0.37643 0.38056 0.38439 0.38988 0.39490 0.39854 0.40426 0.40583 0.40920 0.41127 0.41762 0.41925 0.42170 0.42448 0.42782 0.43016 0.43527 0.44351 0.45180 0.45892 0.46895 0.47622 0.47945 0.48146 0.49127 0.49690 0.49985 0.50171 0.51530 0.52380 0.53772 0.53960 0.55362 0.55938 0.57513 0.58031 0.58696 0.59073 0.59866 0.61165 0.61465 0.61770 0.62341 0.62897 0.63436 0.64177 0.64638 0.66098 0.66857 0.67198 0.68336 0.69039 0.69494 0.70117 0.71549 0.72122 0.72684 0.73266 0.75260 0.76533 0.77451 0.78450 0.80577 0.83305 0.84603 0.87384 0.88342 0.89254 0.89669 0.89993 0.91127 0.91403 0.91661 0.92276 0.92791 0.93893 0.94763 0.95959 0.97556 0.98498 0.99187 1.00408 1.00601 1.01647 1.02011 1.03037 1.04351 1.05784 1.08499 1.08955 1.10442 1.11742 1.12649 1.13063 1.13746 1.15392 1.17763 1.18402 1.21073 1.22764 1.23302 1.25701 1.30013 1.31679 1.32610 1.36876 1.38100 1.39470 1.45460 1.48517 1.50969 1.51630 1.53173 1.57464 1.58668 1.67026 1.72530 1.81050 22.28821 22.32956 22.35264 22.45440 22.52168 22.54485 22.54614 22.55673 22.56035 22.56167 22.59289 22.63002 22.63401 22.64151 22.66008 22.67495 22.68507 22.69247 22.70932 22.72713 22.77370 22.77671 22.78822 31.47340 31.51124 31.54883 41.54809 41.56068 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 O O N N N C C 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 -0.450905 -0.259736 -0.253406 -0.304147 -0.277525 -0.291262 -0.035143 -0.306363 -0.409843 0.142718 0.533690 0.573598 0.429184 -0.366719 -0.440216 -0.438465 -0.403272 -0.356472 -0.325080 -0.232987 -0.225047 -0.234998 -0.260240 -0.240141 -0.239878 -0.231000 -0.248386 -0.247198 0.320618 0.234302 0.229756 0.315830 0.285775 0.383750 0.251420 0.226590 0.222200 0.312486 0.306497 0.255058 0.230025 0.228663 0.224393 0.225628 0.232325 0.228044 0.228853 0.226564 0.230458 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N N C C C C C C C C C C C C C C C C C C C C C C C -0.067155 -0.259736 -0.253406 0.011683 0.008250 0.029355 -0.035143 -0.072061 -0.180086 0.142718 0.533690 0.573598 0.429184 -0.115300 -0.213626 -0.216265 -0.090786 -0.049975 -0.070022 -0.002961 0.003616 -0.010605 -0.034611 -0.007816 -0.011833 -0.002147 -0.021822 -0.016739 0.00000 -3.43327125e-01 1.65745305e+00 -5.00160940e-01 3.37809121e+02 1.03609608e+01 2.48705356e+02 5.93815916e+00 -3.26896085e+01 2.17294107e+02 -9.1380 -6.3195 -2.3684 -0.0005 -0.0002 0.0001 18.0785 33.3844 37.6039 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.9966 33.2948 37.5758 41.6593 43.6995 57.1805 74.9139 82.0689 116.4661 139.6540 171.0079 193.6033 204.6764 231.9491 237.1825 262.2386 268.6962 305.7118 327.1623 334.8022 360.7442 374.9339 401.2849 405.4882 407.2124 411.3669 480.7091 494.2575 512.2687 521.5874 535.3642 586.2939 597.4886 613.6616 615.0190 616.6281 622.7755 643.2170 655.9450 692.7529 700.2726 705.9223 710.1222 729.6901 747.0411 753.5505 764.3478 770.3778 786.8188 813.4128 831.6838 836.0885 839.3800 856.1560 860.3315 876.2647 917.3067 924.1473 933.3283 949.5492 976.0556 978.4485 980.6855 983.4875 986.7697 990.0776 990.4927 999.5529 1000.9727 1003.1637 1013.0012 1019.4091 1026.1754 1030.3811 1033.3459 1046.5232 1058.9831 1070.0331 1088.5764 1093.9508 1104.1191 1138.3788 1172.7858 1174.5039 1175.9158 1182.2883 1187.7318 1198.1317 1200.0149 1201.8042 1217.8695 1225.3063 1236.0914 1271.0843 1287.7036 1299.0495 1312.0175 1332.5683 1338.4103 1344.3396 1350.4120 1375.3183 1379.0366 1382.7317 1386.0503 1389.6469 1443.3903 1443.8638 1448.2163 1453.8598 1482.7893 1488.1285 1491.4846 1587.9423 1593.5835 1595.4790 1611.9142 1613.8695 1616.0299 1621.9477 2965.7884 3013.4529 3095.9244 3108.3628 3111.7901 3124.9524 3128.0670 3130.4173 3137.4385 3138.3051 3141.4299 3147.9827 3149.8261 3161.1741 3161.8546 3166.5506 3177.0955 3190.3813 3397.4521 3426.7119 3427.2505 5.7455 4.5513 4.2653 4.4045 4.0094 4.5100 5.2421 7.0818 5.8761 5.5123 4.7482 5.4610 5.0979 4.5173 4.7365 5.0272 5.0108 6.3702 6.5288 4.5785 5.2613 5.7905 2.8299 2.9369 2.9074 4.5135 2.1494 1.5694 3.4566 3.8548 3.4688 4.6942 5.3174 6.2485 6.3783 6.4125 5.5618 4.2179 2.6950 2.0128 3.6635 1.8942 1.8199 3.1838 2.5049 2.8218 2.6185 2.0621 2.7848 4.0043 3.5820 3.6219 1.4202 1.2593 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