Gaussian 09 GINC-KIMIK2021 CBGUSER 000239302 EM64L-G09RevD.01 5-Feb-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 296.2374999999998 0 1 AuxInfo=1/0/N:23,24,9,19,21,20,22,7,8,15,17,16,18,5,6,11,12,13,14,4,10,3,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3,21.3,22.2/rA:50ONN2CCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1s2s3;s2;s2;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s3;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23490.inp" -scrdir="/scratch/" chk=000239302.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 000239302 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 4 10 10 11 12 10 40 5 6 25 7 26 27 8 28 29 9 30 31 9 32 33 34 35 13 36 37 14 38 39 15 17 16 18 19 41 20 42 21 43 22 44 23 45 24 46 23 47 24 48 49 50 1.4655 1.4055 1.4174 1.4993 1.4909 1.2928 1.0132 1.5335 1.5325 1.1124 1.5339 1.1086 1.1073 1.5331 1.1071 1.1086 1.5342 1.1096 1.1053 1.5336 1.1172 1.1044 1.106 1.1063 1.5091 1.1139 1.1219 1.51 1.116 1.1286 1.4024 1.4034 1.4019 1.4025 1.398 1.0887 1.3981 1.0893 1.3966 1.0902 1.3965 1.0944 1.398 1.0886 1.3982 1.0883 1.3992 1.0886 1.3993 1.0885 1.0878 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 10 10 11 10 1 1 1 5 5 6 4 4 4 7 7 26 4 4 4 8 8 28 5 5 5 9 9 30 6 6 6 9 9 32 7 7 7 8 8 34 1 1 2 2 2 2 13 13 36 2 2 2 14 14 38 11 11 15 12 12 16 13 13 19 14 14 20 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 1 2 2 2 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 11 11 11 11 11 11 12 12 12 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 10 11 12 12 40 5 6 25 6 25 25 7 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 9 32 33 32 33 33 8 34 35 34 35 35 2 3 3 13 36 37 36 37 37 14 38 39 38 39 39 15 17 17 16 18 18 19 41 41 20 42 42 21 43 43 22 44 44 23 45 45 24 46 46 23 47 47 24 48 48 21 49 49 22 50 50 117.8454 115.404 117.3704 114.5267 119.4751 103.36 109.4664 107.89 114.0622 110.8224 110.8173 112.6009 109.1602 108.7055 109.4645 110.0919 106.635 111.9147 109.1367 109.6934 110.071 109.608 106.2558 111.5308 109.0412 109.8854 109.5809 110.2911 106.3688 111.3533 108.6251 110.1893 109.3844 110.5649 106.5852 110.4494 109.9496 110.1456 110.0299 110.1222 106.0544 110.7511 124.7296 124.5092 110.2825 110.9905 108.7315 111.5535 108.9993 106.144 114.4638 106.5686 107.9022 111.0504 110.2539 106.1946 119.8748 120.3888 119.7189 120.1485 120.1207 119.7294 119.9885 120.214 119.7968 120.0162 120.0981 119.8857 120.0508 119.5228 120.4261 120.0785 119.5385 120.382 120.2211 119.8071 119.9718 120.1652 119.8584 119.9764 120.1772 119.874 119.9485 120.1386 119.8917 119.9697 119.8429 120.098 120.059 119.8717 120.0791 120.0491 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 4 4 11 11 12 12 10 10 10 12 12 12 10 10 10 11 11 11 40 40 1 1 1 6 6 6 25 25 25 1 1 1 5 5 5 25 25 25 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 2 2 36 36 37 37 2 2 38 38 39 39 11 11 17 17 11 11 15 15 12 12 18 18 12 12 16 16 13 13 41 41 14 14 42 42 13 13 43 43 14 14 44 44 15 15 45 45 16 16 46 46 17 17 47 47 18 18 48 48 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 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 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 10 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 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 5 6 25 2 3 1 3 1 3 13 36 37 13 36 37 14 38 39 14 38 39 1 2 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 9 32 33 9 32 33 9 32 33 8 34 35 8 34 35 8 34 35 7 34 35 7 34 35 7 34 35 15 17 15 17 15 17 16 18 16 18 16 18 19 41 19 41 21 43 21 43 20 42 20 42 22 44 22 44 23 45 23 45 24 46 24 46 23 47 23 47 24 48 24 48 21 49 21 49 22 50 22 50 19 49 19 49 20 50 20 50 -163.2213 74.8798 -45.7964 -121.1807 57.7077 -157.1183 23.9903 -17.3579 163.7507 -156.5376 79.3178 -37.0782 62.5543 -61.5902 -177.9863 -77.8836 158.9503 45.2536 62.2204 -60.9458 -174.6425 -5.1213 173.6172 -70.8864 50.8996 166.851 47.8754 169.6614 -74.3872 173.7652 -64.4488 51.5026 66.4782 -171.4388 -55.4047 -48.7504 73.3326 -170.6333 -174.6429 -52.5599 63.4742 -51.813 69.338 -174.4387 -173.4264 -52.2754 63.9479 69.6643 -169.1846 -52.9613 53.8425 -66.6765 176.9088 -67.7042 171.7768 55.3622 175.7743 55.2553 -61.1593 57.1712 178.7875 -64.691 -63.665 57.9512 174.4728 179.564 -58.8197 57.7019 -58.3425 -179.9112 63.5335 61.7289 -59.8399 -176.3951 178.8063 57.2376 -59.3177 -126.9763 54.5494 -3.1569 178.3688 113.7268 -64.7474 -105.2135 75.2102 15.5032 -164.073 132.9262 -46.65 -178.3595 1.3399 0.125 179.8244 178.5805 -1.6347 0.1039 179.8887 -179.3857 0.6324 0.1922 -179.7897 179.5292 -0.8284 -0.0488 179.5936 -0.2515 179.7063 -179.9522 0.0056 -0.1775 179.8409 179.8045 -0.1771 -0.2075 179.99 -179.9903 0.2072 -0.1101 179.8501 -179.7493 0.2108 0.1483 -179.9813 -179.8094 0.061 0.0185 -179.9458 -179.9999 0.0358 0.0816 -179.7889 179.8839 0.0134 0.1254 -179.9102 -179.8347 0.1296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 291 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 97602 LenC2= 17061 LenP2D= 53135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 8.72D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 291 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00171 0.00435 0.00480 0.00499 0.00582 0.00610 0.00671 0.01037 0.01482 0.01499 0.01851 0.01876 0.01992 0.02037 0.02065 0.02076 0.02087 0.02094 0.02103 0.02106 0.02108 0.02109 0.02112 0.02113 0.02115 0.02115 0.02119 0.02120 0.02152 0.02213 0.02896 0.03685 0.03858 0.04090 0.04227 0.04774 0.04819 0.04830 0.04996 0.05256 0.05473 0.05706 0.05862 0.06071 0.06322 0.06460 0.06611 0.07582 0.08038 0.08085 0.08103 0.08183 0.08317 0.08325 0.09402 0.10005 0.10126 0.11920 0.12051 0.13205 0.13471 0.14623 0.15779 0.15911 0.15984 0.15995 0.15999 0.16000 0.16001 0.16001 0.16005 0.16018 0.16025 0.16089 0.18511 0.21576 0.21925 0.21983 0.21992 0.22006 0.22177 0.22454 0.23420 0.23548 0.24536 0.24843 0.25174 0.25577 0.27105 0.27502 0.27860 0.28032 0.28819 0.29058 0.29374 0.30240 0.30972 0.31433 0.31619 0.31742 0.31835 0.31983 0.32313 0.32516 0.32642 0.32739 0.32761 0.32869 0.32937 0.33014 0.33028 0.33099 0.33157 0.33230 0.33666 0.34405 0.34838 0.34886 0.34957 0.34974 0.34984 0.34997 0.35038 0.35068 0.35148 0.37177 0.41597 0.41674 0.41706 0.41733 0.42295 0.44335 0.45193 0.45205 0.45435 0.45524 0.45810 0.45904 0.45937 0.46118 0.48514 0.51194 0.71080 RFO step: Lambda=-1.96509505D-08. 1 2 3 0.00161405 0.00000156 0.00000000 0.00000094 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 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 2.81847 2.69383 2.62190 2.80031 2.78896 2.48058 1.94910 2.90928 2.92012 2.09907 2.92332 2.08936 2.09598 2.92283 2.09716 2.09011 2.92472 2.09271 2.09159 2.92412 2.09389 2.09132 2.09173 2.09856 2.88503 2.09196 2.08413 2.88985 2.09471 2.08212 2.67722 2.68389 2.67580 2.68089 2.67412 2.07481 2.67367 2.07441 2.66771 2.07195 2.66744 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1.86746 1.94331 1.90460 1.91150 1.90930 1.92713 1.86628 1.94429 1.90657 1.91137 1.90690 1.92770 1.86521 1.93769 1.92214 1.90872 1.92259 1.90745 1.86369 1.92010 2.23662 2.12621 1.97666 1.88361 1.85469 1.92096 1.92478 1.90058 1.97828 1.89563 1.87913 1.90979 1.91729 1.88108 2.11095 2.09511 2.07712 2.10588 2.10140 2.07578 2.10642 2.08359 2.09316 2.10637 2.08429 2.09253 2.10107 2.06950 2.11255 2.10372 2.07728 2.10219 2.09390 2.09441 2.09488 2.09485 2.09358 2.09475 2.09914 2.09236 2.09165 2.09787 2.09303 2.09228 2.08872 2.09710 2.09736 2.08776 2.09777 2.09766 -2.87440 1.28181 -0.83395 -2.95580 0.21002 -2.97250 0.14667 0.25103 -2.91299 -1.83553 2.31659 0.28024 1.22924 -0.90182 -2.93817 -2.00762 2.14906 0.11667 1.21440 -0.91210 -2.94449 0.09972 -3.01508 -1.20966 0.94164 2.96623 0.89731 3.04861 -1.20999 3.04701 -1.08487 0.93972 1.15332 -3.02929 -1.00272 -0.89995 1.20062 -3.05600 -3.03831 -0.93774 1.08883 -0.93351 1.17581 -3.06987 -3.06777 -0.95846 1.07905 1.15364 -3.02023 -0.98273 0.94178 -1.16647 3.07944 -1.13926 3.03567 0.99840 3.08990 0.98165 -1.05563 0.97106 3.10522 -1.13508 -1.13549 0.99866 3.04155 3.09839 -1.05064 0.99225 -0.97809 -3.11198 1.12880 1.12997 -1.00393 -3.04633 -3.10633 1.04297 -0.99944 -1.97996 1.16194 0.13012 -3.01117 2.22742 -0.91387 -2.21006 0.94817 -0.09149 3.06674 1.97032 -1.15463 -3.13957 -0.00490 0.00172 3.13639 -3.14110 0.01191 0.00080 -3.12939 -3.11902 0.02287 0.00618 -3.13512 3.12214 -0.02133 -0.00309 3.13662 -0.00335 3.13788 -3.13798 0.00325 -0.00484 -3.14091 3.13645 0.00039 -0.00169 -3.13493 3.12821 -0.00503 -0.00133 -3.14071 -3.14101 0.00280 0.00244 3.14039 -3.13880 -0.00084 0.00035 -3.13837 3.13641 -0.00230 0.00007 -3.13789 3.13331 -0.00465 0.00271 3.14143 -3.14109 -0.00238 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000006 0.009849 0.001614 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.872931e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 4 10 10 11 12 10 40 5 6 25 7 26 27 8 28 29 9 30 31 9 32 33 34 35 13 36 37 14 38 39 15 17 16 18 19 41 20 42 21 43 22 44 23 45 24 46 23 47 24 48 49 50 1.4915 1.4255 1.3874 1.4819 1.4759 1.3127 1.0314 1.5395 1.5453 1.1108 1.547 1.1056 1.1091 1.5467 1.1098 1.106 1.5477 1.1074 1.1068 1.5474 1.108 1.1067 1.1069 1.1105 1.5267 1.107 1.1029 1.5292 1.1085 1.1018 1.4167 1.4203 1.416 1.4187 1.4151 1.0979 1.4148 1.0977 1.4117 1.0964 1.4116 1.0964 1.4132 1.0962 1.4131 1.0961 1.4166 1.0963 1.416 1.0962 1.0961 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 10 10 11 10 1 1 1 5 5 6 4 4 4 7 7 26 4 4 4 8 8 28 5 5 5 9 9 30 6 6 6 9 9 32 7 7 7 8 8 34 1 1 2 2 2 2 13 13 36 2 2 2 14 14 38 11 11 15 12 12 16 13 13 19 14 14 20 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 1 2 2 2 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 11 11 11 11 11 11 12 12 12 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 10 11 12 12 40 5 6 25 6 25 25 7 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 9 32 33 32 33 33 8 34 35 34 35 35 2 3 3 13 36 37 36 37 37 14 38 39 38 39 39 15 17 17 16 18 18 19 41 41 20 42 42 21 43 43 22 44 44 23 45 45 24 46 46 23 47 47 24 48 48 21 49 49 22 50 50 117.9128 119.1682 123.4778 117.1955 115.3962 105.4375 110.6916 108.1915 112.4559 109.3542 110.5109 112.5349 109.0043 107.5462 110.7398 109.548 107.2817 112.1283 107.5325 109.8754 109.4452 110.678 106.9986 111.3446 109.1243 109.5189 109.3972 110.416 106.9294 111.3992 109.2335 109.5123 109.258 110.4524 106.8711 111.0213 110.1299 109.3609 110.1569 109.2898 106.7813 110.0132 128.1564 121.8157 113.2537 107.9164 106.268 110.0668 110.2796 108.8982 113.3504 108.6094 107.6679 109.4211 109.8522 107.7769 120.9474 120.0407 119.0119 120.6562 120.403 118.9341 120.6881 119.3786 119.9321 120.6866 119.4212 119.8922 120.3814 118.5701 121.0453 120.5336 119.0174 120.4489 119.97 120.0032 120.0268 120.0251 119.9536 120.0206 120.2717 119.884 119.8426 120.1993 119.9225 119.878 119.6766 120.1533 120.1697 119.6204 120.1933 120.1861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 4 4 11 11 12 12 10 10 10 12 12 12 10 10 10 11 11 11 40 40 1 1 1 6 6 6 25 25 25 1 1 1 5 5 5 25 25 25 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 2 2 36 36 37 37 2 2 38 38 39 39 11 11 17 17 11 11 15 15 12 12 18 18 12 12 16 16 13 13 41 41 14 14 42 42 13 13 43 43 14 14 44 44 15 15 45 45 16 16 46 46 17 17 47 47 18 18 48 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 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 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 10 10 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 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 5 6 25 2 3 1 3 1 3 13 36 37 13 36 37 14 38 39 14 38 39 1 2 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 9 32 33 9 32 33 9 32 33 8 34 35 8 34 35 8 34 35 7 34 35 7 34 35 7 34 35 15 17 15 17 15 17 16 18 16 18 16 18 19 41 19 41 21 43 21 43 20 42 20 42 22 44 22 44 23 45 23 45 24 46 24 46 23 47 23 47 24 48 24 48 21 49 21 49 22 50 22 50 19 49 19 49 20 50 20 -164.6814 73.4553 -47.7677 -169.3348 12.0535 -170.3154 8.3999 14.3935 -166.8912 -105.1264 132.7726 16.0971 70.4584 -51.6426 -168.3181 -115.0352 123.127 6.6809 69.5874 -52.2504 -168.6965 5.7098 -172.755 -69.2948 53.963 169.9664 51.4206 174.6784 -69.3182 174.5836 -62.1586 53.8447 66.0713 -173.5742 -57.4563 -51.5739 68.7806 -175.1015 -174.0869 -53.7324 62.3855 -53.4889 67.3687 -175.8929 -175.7722 -54.9145 61.8238 66.0941 -173.0483 -56.3099 53.9657 -66.8254 176.4477 -65.2718 173.9371 57.2103 177.042 56.2509 -60.476 55.6361 177.9148 -65.0376 -65.0614 57.2172 174.2649 177.5215 -60.1999 56.8478 -56.0388 -178.3017 64.6769 64.738 -57.525 -174.5464 -177.9782 59.7588 -57.2626 -113.3252 66.6904 7.5679 -172.4165 127.739 -52.2454 -126.5985 54.3538 -5.2152 175.7372 112.9153 -66.1323 -179.8898 -0.2932 0.0948 179.6914 -179.969 0.677 0.0462 -179.3077 -178.7073 1.3027 0.3541 -179.6359 178.8866 -1.2218 -0.1772 179.7143 -0.1866 179.79 -179.781 0.1957 -0.2784 -179.9632 179.7115 0.0267 -0.0957 -179.6157 179.242 -0.2779 -0.0754 -179.9479 -179.9653 0.1621 0.136 179.9253 -179.8407 -0.0514 0.0212 -179.8146 179.7058 -0.13 0.0041 -179.7852 179.5242 -0.265 0.1542 179.99 -179.9732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.2374999999998 AuxInfo=1/0/N:23,24,9,19,21,20,22,7,8,15,17,16,18,5,6,11,12,13,14,4,10,3,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3,21.3,22.2/rA:50ONN2CCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1s2s3;s2;s2;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s3;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322973 0.000000 2.391063 2.399265 0.000000 1.465451 3.454533 3.053878 0.000000 2.353252 4.611498 4.297067 1.533521 0.000000 2.448088 3.621583 3.815647 1.532545 2.572326 0.000000 2.962396 4.892554 5.274403 2.552006 1.533947 2.975935 0.000000 3.014566 3.966411 4.878583 2.540254 2.968214 1.533095 2.519873 0.000000 3.582982 5.072726 5.765498 2.959624 2.536579 2.532666 1.534220 1.533576 0.000000 1.405537 1.417383 1.292781 2.459115 3.667890 3.102675 4.342570 3.863367 4.771357 0.000000 3.658977 1.499313 2.851956 4.818348 6.003239 5.018336 6.351514 5.423580 6.567312 2.465815 0.000000 2.631107 1.490877 3.692476 3.809401 4.598819 3.869785 4.406807 3.626629 4.546752 2.484892 2.515248 0.000000 4.791490 2.468588 4.202848 5.840152 7.054644 5.690586 7.198145 5.871187 7.149945 3.726577 1.509086 3.008346 0.000000 3.242681 2.523347 4.303428 4.609905 5.071207 5.029597 4.800733 4.729041 5.298462 3.226135 3.082512 1.509980 3.721992 0.000000 5.869807 3.598973 5.366579 7.040828 8.140336 6.950161 8.155862 6.967383 8.161602 4.879440 2.520424 3.770515 1.402435 4.055765 0.000000 4.623270 3.491697 5.393459 5.993748 6.458685 6.313354 6.087669 5.908078 6.504279 4.427218 3.546701 2.524254 3.788768 1.401936 3.612944 0.000000 5.159161 2.994856 4.635696 5.921118 7.239781 5.427665 7.363786 5.610335 7.037594 4.170306 2.527750 3.556958 1.403390 4.642314 2.426467 4.851133 0.000000 3.011432 3.238560 4.314014 4.349444 4.473972 5.138584 4.293064 4.943035 5.171670 3.353836 3.935508 2.524372 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5.437376 4.958826 5.732633 3.241180 2.725742 1.108470 2.804709 2.166694 3.139884 2.627492 3.539106 3.461713 4.061040 4.040154 4.371613 4.623662 4.597281 4.857902 5.607679 5.744765 6.714755 6.318774 4.986880 4.546878 6.322116 3.932861 5.604244 5.897604 6.774071 2.950393 3.750310 0.000000 2.200958 2.092646 3.866776 3.509608 3.965311 4.017305 3.716425 3.762022 4.246351 2.581025 3.426491 1.101808 4.042988 2.167244 4.742256 3.230080 4.556201 2.901126 5.742615 4.451221 5.584169 4.215319 6.111205 4.849568 4.312076 4.036920 5.048042 5.090660 4.136525 2.818951 4.579874 2.876372 4.639107 4.525027 5.278627 3.743374 4.171467 1.785624 0.000000 2.644450 3.258852 1.031417 2.592555 4.034198 3.030075 5.123041 4.375273 5.356888 1.987013 3.830947 4.507299 4.669946 5.498288 6.066007 6.807030 4.434762 5.450781 7.040811 7.861995 5.690276 6.715862 6.884424 7.825777 2.035362 4.281579 4.444193 3.510422 2.535605 5.194141 6.091064 4.421189 4.998692 6.308673 5.712494 4.686166 3.272364 5.149941 4.467546 0.000000 6.037585 3.766156 5.512126 7.420677 8.392661 7.752364 8.494946 7.857362 8.830272 5.052997 2.763050 3.786549 2.176866 3.917093 1.097940 3.658663 3.438920 4.961256 2.181382 4.548209 3.919331 5.646496 3.443317 5.474360 7.730230 8.317668 9.400671 8.805222 7.207710 7.656383 9.400262 6.908284 8.394572 9.091789 9.806300 2.384855 3.591397 3.253039 4.840734 6.542754 0.000000 5.420326 3.903709 6.259991 6.864519 7.283356 7.377682 6.946971 7.036365 7.507392 5.192895 4.077653 2.758571 4.217136 2.176482 3.800966 1.097732 5.340337 3.436259 4.666821 2.180562 5.984127 3.918672 5.699337 3.443103 7.497368 7.098514 8.389579 8.476188 7.274785 5.896761 7.605318 6.003063 7.739006 7.513662 8.593056 3.603027 5.144334 2.360800 3.448332 7.148813 3.234628 0.000000 4.294042 3.050942 2.736906 4.997056 6.436707 4.720746 6.841409 5.260965 6.667877 3.097243 2.732563 4.076432 2.169949 5.348642 3.431312 6.136771 1.096427 6.096695 3.924125 7.423146 2.188948 7.385314 3.452543 7.975147 5.120441 6.813879 7.127593 5.538912 3.771364 6.500415 7.939422 4.724169 5.506291 7.218119 7.335331 3.797266 2.682471 3.907776 4.505255 3.507831 4.334620 5.947369 0.000000 2.909911 2.870475 4.182224 4.106236 4.259073 5.382798 4.713745 5.737162 5.885232 3.161943 3.765586 2.748235 5.110596 2.173421 5.803752 3.431824 6.004010 1.096417 7.139634 3.920893 7.298582 2.182477 7.798136 3.447357 4.354262 3.598941 5.243155 6.239039 5.602363 4.026628 5.272773 5.224486 6.787344 6.426226 6.690364 3.535818 4.113427 3.813512 2.872668 4.636305 5.511098 4.336983 5.866265 0.000000 7.776950 5.652658 7.092326 9.020580 10.094091 8.965640 10.016946 8.876374 10.014916 6.787219 4.741025 5.607355 3.451736 6.059085 2.180676 5.639528 3.924011 7.279365 1.096161 6.562834 3.441388 8.014197 2.179189 7.702609 9.412957 10.225145 11.059435 9.984969 8.274656 9.212910 10.972152 7.900454 9.135316 10.128914 10.977139 4.739797 5.444454 4.725403 6.481719 8.090342 2.511065 4.843393 5.020246 7.812490 0.000000 7.075866 5.754935 8.030543 8.504982 8.652215 9.313541 8.378069 9.047789 9.246869 6.971550 5.819848 4.738222 6.266938 3.450397 5.734919 2.179842 7.557947 3.920551 6.647126 1.096063 8.268925 3.440232 7.871616 2.179001 9.034880 8.184952 9.742413 10.365251 9.343244 7.311815 8.809568 8.096870 9.872173 9.248919 10.300622 4.986171 6.729081 4.719510 5.340123 8.861547 4.838211 2.509183 8.142186 5.016935 6.591333 0.000000 6.517442 5.206710 5.235765 7.159410 8.537022 6.518759 8.657508 6.680737 8.167044 5.490090 4.728471 5.810007 3.449029 7.075624 3.917657 7.495352 2.176432 8.103578 3.439691 8.811268 1.096273 9.330560 2.180359 9.651452 7.420435 9.046314 9.204485 7.263222 5.537121 8.276663 9.748774 6.076860 6.570078 8.481458 8.833917 5.593130 4.898195 5.199160 6.236345 5.911565 5.015580 6.959991 2.523377 8.073916 4.347120 9.300211 0.000000 5.398321 5.110836 6.539902 6.484764 6.318499 7.828822 6.644495 8.080787 7.987694 5.623310 5.605598 4.734106 6.902058 3.448919 7.223015 3.917105 8.043219 2.176626 8.570523 3.438896 9.268467 1.096161 9.506683 2.180180 6.658491 5.432290 7.209721 8.632148 8.109892 5.908584 6.896485 7.540534 9.147965 8.392115 8.777192 4.937065 5.976527 5.593228 4.989828 6.991581 6.584448 5.014829 8.084918 2.513983 9.006063 4.346578 10.164614 0.000000 7.970912 6.201529 6.989976 8.916550 10.156564 8.461723 10.087845 8.381280 9.730121 6.957986 5.466845 6.418009 3.940178 7.357085 3.443416 7.297536 3.445639 8.578152 2.180501 8.462428 2.183738 9.586315 1.096105 9.539478 9.289983 10.532594 10.978565 9.345041 7.605383 9.479026 11.124722 7.551722 8.354555 9.860887 10.556815 5.943052 5.936459 5.530211 7.055277 7.846527 4.350151 6.518352 4.360352 8.860731 2.512268 8.663322 2.512946 10.544413 0.000000 7.072493 6.215259 8.146388 8.359406 8.268472 9.501259 8.258952 9.479632 9.451015 7.141805 6.429415 5.469595 7.367993 3.940517 7.199576 3.443758 8.678404 3.444433 8.373735 2.180755 9.671766 2.183312 9.540790 1.095944 8.704489 7.523753 9.262006 10.434558 9.686536 7.321246 8.516758 8.721987 10.463211 9.624344 10.382839 5.532929 7.069482 5.933232 5.923600 8.803420 6.318364 4.349730 9.022202 4.354003 8.506822 2.512652 10.680278 2.513145 10.465665 0.000000 0.2426619 0.1794426 0.1194061 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 284 284 284 284 284 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 97602 LenC2= 16742 LenP2D= 51626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 9.54D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 283 283 283 283 283 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -998.728337371728 -998.809448834051 -0.081111462322 -999.074475395307 -0.265026561256 -998.066542552856 1.007932842450 -999.057483976484 -0.990941423628 -999.182268780506 -0.124784804022 -999.182916151962 -0.000647371457 -999.183192788476 -0.000276636514 -999.183247616340 -0.000054827864 -999.183376883384 -0.000129267044 -999.183377369247 -0.000000485863 -999.183377618688 -0.000000249441 -999.183377843050 -0.000000224362 -999.183377878562 -0.000000035512 -999.183377880406 -0.000000001844 -999.183377880602 -0.000000000196 -999.183377880662 -0.000000000060 -999.183377881 17 9.947316119005e+02 -6.479941379998e+03 2.407838152649e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854709. IVT= 277946 IEndB= 277946 NGot= 939524096 MDV= 24246120 LenX= 24246120 LenY= 24160415 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.71439414e-01 7.42748231e-01 -5.72700971e-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 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 -0.005762365 -0.004424604 -0.008487041 -0.015648408 -0.005411499 0.019221832 0.019365274 -0.019639641 0.002781396 -0.004980357 0.006433428 0.007477715 -0.004746340 0.006979518 0.006413550 0.007824261 0.001124146 0.003004605 -0.005762421 -0.002036787 -0.003837357 0.003402691 -0.003525358 -0.005692238 -0.001125856 0.000199596 -0.007986289 0.008352977 -0.000514792 -0.005841050 0.005284803 0.006117213 0.010940448 0.011588555 0.014448470 -0.014434623 -0.010235287 -0.001201139 0.006202194 0.010066514 0.005145981 -0.001349955 -0.002077081 -0.002798667 0.000848720 0.003774979 -0.003254923 -0.002513081 0.000710119 0.006571476 0.002267263 -0.005326707 0.009610349 0.005032630 0.000350542 -0.010462475 -0.003610406 0.000684520 -0.009669624 -0.004174887 0.007593878 0.006579547 -0.001580290 -0.007902106 0.002645300 0.003401961 0.007556913 -0.004585483 -0.005754070 -0.008534693 -0.006227976 -0.000691985 -0.000232763 0.002766083 -0.001063068 0.002653567 0.000583162 0.001467926 0.001010126 0.001514184 -0.000770454 -0.001246761 0.001626441 0.000341304 -0.000983119 0.000348378 0.001984202 0.000884432 0.001176609 -0.000289709 -0.001136249 0.000658932 0.000451737 0.001687722 0.011433326 -0.001461221 0.001642819 0.000298697 -0.000214216 -0.000190268 -0.000313693 -0.001031421 0.000553005 0.002177269 0.001857049 0.001678454 0.002601806 -0.002606380 -0.007100702 0.004189906 -0.009666195 -0.005253514 0.000102738 0.004524483 0.002849832 -0.020517297 0.008068052 -0.009997894 0.009829486 0.003439828 -0.004560206 -0.002051927 0.001707600 0.004319664 -0.000398886 -0.002009906 -0.000779702 0.003643439 0.001467594 0.000444104 -0.000788030 -0.000596728 0.000003697 -0.004842870 -0.001953597 0.000103886 -0.004980576 -0.002229753 0.004273267 0.002723370 -0.001001779 -0.004735817 0.001654901 0.001554364 0.004154477 -0.002105897 -0.003094967 -0.004496466 -0.003431604 -0.000513787 0.020517297 0.005981912 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -999.206826107279 -999.206859911150 -0.000033803871 -999.206859880813 0.000000030338 -999.206860043788 -0.000000162975 -999.206860072562 -0.000000028775 -999.206860074414 -0.000000001851 -999.206860074487 -0.000000000073 -999.206860074476 0.000000000011 -999.206860074 8 9.939325309483e+02 -6.352467896609e+03 2.344597746801e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854709. IVT= 277946 IEndB= 277946 NGot= 939524096 MDV= 24246120 LenX= 24246120 LenY= 24160415 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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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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 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 1.13236 0.85933 0.94108 0.91974 1.19564 0.98812 1.23859 0.40554 0.21161 0.43230 1.15912 0.83115 0.81248 0.70263 1.14242 0.95489 0.99533 0.36968 0.06951 0.12060 1.15968 0.83051 0.86983 0.78427 1.00130 1.01676 0.93858 0.37951 0.22208 0.22305 1.17450 0.81401 0.74429 0.58346 0.91451 0.67876 0.93034 0.05409 0.00679 0.09881 1.17428 0.81419 0.72361 0.64605 0.87686 0.91193 0.87633 0.13720 0.18556 0.09478 1.17428 0.81421 0.72300 0.63262 0.88590 0.90685 0.87315 0.14204 0.19282 0.08344 1.17429 0.81427 0.72308 0.62573 0.88887 0.91416 0.85394 0.12817 0.18293 0.08621 1.17429 0.81427 0.72289 0.62702 0.88779 0.91312 0.85551 0.12515 0.17724 0.08438 1.17430 0.81428 0.72301 0.62457 0.85287 0.88920 0.91069 0.05204 0.16820 0.17536 1.17452 0.81431 0.79266 0.15999 0.80622 0.82263 0.86132 0.15649 0.05471 0.10639 1.17426 0.81412 0.72640 0.73086 0.87774 0.84356 0.93602 0.11320 0.16000 0.17999 1.17425 0.81410 0.72537 0.72560 0.89417 0.96513 0.80044 0.13413 0.18574 0.11982 1.17442 0.81398 0.75779 0.38456 0.88681 0.88783 0.80162 -0.13578 -0.15864 0.09994 1.17442 0.81399 0.75814 0.38133 0.87600 0.85871 0.84179 -0.11108 -0.06274 -0.02218 1.17440 0.81403 0.75203 0.55489 0.91287 0.89223 0.80496 0.16266 0.16139 0.20303 1.17440 0.81405 0.75172 0.55582 0.90338 0.86391 0.84399 0.18148 0.13595 0.21946 1.17440 0.81402 0.75325 0.56639 0.89377 0.90844 0.80819 0.02583 0.22421 0.20865 1.17439 0.81403 0.75227 0.55619 0.88379 0.88190 0.84663 0.04798 0.20368 0.20343 1.17442 0.81415 0.75513 0.51978 0.89604 0.89894 0.80887 -0.00913 0.15353 0.21655 1.17442 0.81415 0.75565 0.51931 0.88444 0.87718 0.84142 0.00531 0.18149 0.16702 1.17442 0.81414 0.75507 0.52453 0.91444 0.88831 0.80022 0.11557 0.07736 0.16391 1.17442 0.81414 0.75522 0.52510 0.90160 0.86086 0.84065 0.13180 0.05454 0.16999 1.17442 0.81418 0.75513 0.53283 0.91309 0.88056 0.80767 0.12868 0.03576 0.20012 1.17442 0.81418 0.75521 0.53403 0.90056 0.86918 0.83200 0.13271 0.11964 0.11152 0.51897 0.28557 0.51232 0.27050 0.51178 0.29545 0.51118 0.28999 0.51273 0.25372 0.51233 0.27486 0.51506 0.28461 0.51252 0.27826 0.51476 0.28486 0.51509 0.28093 0.51350 0.29909 0.51354 0.25815 0.50436 0.22656 0.51295 0.25553 0.50804 0.23963 0.50284 0.26180 0.51578 0.25216 0.51566 0.25246 0.51139 0.21063 0.51399 0.23520 0.51647 0.26072 0.51625 0.25884 0.51639 0.26126 0.51626 0.25964 0.51625 0.25832 0.51602 0.25665 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 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 -0.324307 -0.157814 -0.425570 0.000431 -0.440801 -0.428306 -0.391647 -0.381655 -0.384526 0.250754 -0.556149 -0.538752 0.487458 0.491623 -0.432493 -0.444154 -0.377142 -0.364280 -0.228276 -0.220380 -0.227972 -0.228336 -0.242445 -0.243457 0.195461 0.217179 0.192765 0.198833 0.233552 0.212812 0.200328 0.209216 0.200383 0.203980 0.187405 0.228311 0.269076 0.231525 0.252338 0.235361 0.232062 0.231880 0.277981 0.250815 0.222813 0.224907 0.222355 0.224101 0.225430 0.227328 0.00000 -4.85970287e-01 7.98250637e-01 -4.85646050e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2352 2.0290 -1.2344 2.6770 -139.2235 -125.0075 -146.2223 1.7927 -7.6000 8.8153 -2.4058 11.8103 -9.4045 1.7927 -7.6000 8.8153 -14.4903 9.0115 6.4696 -22.0099 -18.5670 -3.3869 -16.1771 0.9127 -7.6191 7.8589 -4803.5511 -6286.8270 -1179.5278 460.1128 -344.8148 388.1009 17.2908 -202.8498 -150.0830 -1865.4439 -1108.2921 -1226.6780 17.3150 -76.1374 124.9157 0 -999.2068601 7.602E-9 1.024E-5 -1.7886189,8.7806479,-6.992029,1.3328509,-5.6503941,6.5539339 C01 [X(C21H26N2O1)] -0.4859703 0.7982506 -0.4856461 @ -0.000036297 -0.000016857 -0.000009646 -0.000016565 0.000009799 0.000013112 0.000007620 0.000030486 0.000010854 0.000028656 0.000052664 0.000008829 0.000008689 -0.000015304 -0.000011301 0.000001893 0.000001899 -0.000010544 -0.000005999 0.000005668 0.000008313 0.000000228 -0.000007157 0.000022359 -0.000004572 0.000001242 -0.000001294 0.000024303 -0.000050672 -0.000006927 0.000008870 0.000000272 -0.000007247 0.000008800 0.000008914 -0.000012081 -0.000021139 -0.000017546 -0.000002293 0.000001590 -0.000010611 0.000001271 -0.000009181 0.000010318 0.000014383 -0.000006797 -0.000000300 -0.000008346 0.000011914 0.000007183 -0.000012750 0.000014915 0.000005499 -0.000002143 0.000014691 0.000005614 -0.000005251 0.000003714 0.000003838 -0.000001157 -0.000008148 0.000008807 0.000008031 -0.000007154 -0.000005409 -0.000000985 -0.000000354 -0.000018186 -0.000010416 -0.000005376 0.000003440 0.000005242 -0.000002832 -0.000012542 0.000006393 0.000001384 0.000000706 0.000003719 -0.000001560 0.000000589 0.000004364 -0.000002883 -0.000002185 0.000004562 -0.000001083 0.000002324 0.000002104 0.000002260 0.000001109 -0.000001375 0.000001881 -0.000000133 0.000000891 0.000001914 0.000004603 -0.000004437 0.000000616 0.000001572 -0.000003092 0.000000968 0.000000219 0.000002403 0.000002829 0.000000916 0.000002290 -0.000001770 -0.000007320 -0.000001755 -0.000007524 -0.000002273 -0.000001372 -0.000001839 0.000003001 -0.000000160 0.000000491 -0.000001553 0.000004222 -0.000004091 -0.000002268 0.000003011 0.000001319 -0.000000881 -0.000007089 -0.000000454 0.000001008 0.000001695 0.000004055 -0.000001213 0.000001522 -0.000003103 -0.000000947 0.000000524 -0.000002820 -0.000002378 -0.000000117 -0.000001271 0.000000487 -0.000001506 0.000000110 0.000000631 -0.000002307 0.000000609 0.000000357 0.000000664 -0.000001080 0.000002098 -0.000002947 -0.000000428 0.000000470 -0.000002223 296.2374999999998 AuxInfo=1/0/N:23,24,9,19,21,20,22,7,8,15,17,16,18,5,6,11,12,13,14,4,10,3,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3,21.3,22.2/rA:50ONN2CCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1s2s3;s2;s2;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s3;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000239302 EM64L-G09RevD.01 5-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C21H26N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2374999999998 0 1 AuxInfo=1/0/N:23,24,9,19,21,20,22,7,8,15,17,16,18,5,6,11,12,13,14,4,10,3,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3,21.3,22.2/rA:50ONN2CCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1s2s3;s2;s2;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s3;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18413.inp" -scrdir="/scratch/" chk=000239302-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 000239302 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000261 0.000067 0.085336 0.024477 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.158375e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2014.7308160088 292 680 292 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2374999999998 AuxInfo=1/0/N:23,24,9,19,21,20,22,7,8,15,17,16,18,5,6,11,12,13,14,4,10,3,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3,21.3,22.2/rA:50ONN2CCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1s2s3;s2;s2;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s3;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.304532 0.000000 2.463188 2.359745 0.000000 1.491467 3.683199 2.958722 0.000000 2.411850 4.700514 4.394818 1.539525 0.000000 2.498195 4.269977 3.394262 1.545260 2.564248 0.000000 3.008943 5.069619 5.290412 2.566838 1.546954 2.991462 0.000000 3.070215 4.666288 4.491598 2.565280 2.986555 1.546694 2.551059 0.000000 3.634975 5.543653 5.556091 2.992060 2.555641 2.555998 1.547696 1.547380 0.000000 1.425512 1.387449 1.312665 2.499427 3.740647 3.155196 4.403950 3.913329 4.827220 0.000000 3.692216 1.481859 2.812883 4.963821 6.089001 5.462406 6.543712 5.959513 6.961440 2.474875 0.000000 2.710758 1.475853 3.715776 4.161386 4.808836 4.712860 4.755186 4.649142 5.289252 2.522341 2.524499 0.000000 4.645331 2.512579 3.656683 5.830308 7.039625 5.961937 7.300602 6.264927 7.443027 3.456039 1.526692 3.173573 0.000000 3.644178 2.511137 4.734578 5.102664 5.463417 5.939045 5.429087 5.896395 6.264976 3.576701 3.167162 1.529241 4.037464 0.000000 5.784183 3.564714 5.043936 7.065250 8.163763 7.205909 8.272481 7.325131 8.435652 4.715723 2.561728 3.777360 1.416725 4.315609 0.000000 5.002794 3.651254 5.974082 6.458277 6.772159 7.185263 6.560416 6.975210 7.325797 4.867782 3.948000 2.559635 4.476825 1.415972 4.292880 0.000000 4.833131 3.163596 3.549024 5.745531 7.096692 5.535727 7.361137 5.871419 7.231394 3.648014 2.553206 3.948904 1.420252 5.114554 2.444572 5.671091 0.000000 3.645862 3.069500 4.849378 4.971817 5.123678 6.111812 5.331277 6.274524 6.441462 3.765575 3.773097 2.558720 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4.090674 6.438931 5.801311 6.951922 6.980808 8.233405 8.253776 6.435510 7.046587 8.961669 9.391855 7.338204 8.346405 8.565038 9.435973 2.459063 3.853380 2.699589 0.000000 2.731542 3.948101 2.802989 2.184779 3.514552 1.106036 3.989894 2.196299 3.518986 2.853512 4.927279 4.619141 5.262776 5.966522 6.555684 7.172028 4.662479 6.274771 7.232587 8.416075 5.567779 7.661191 6.807138 8.632478 2.549399 4.330853 3.858528 1.781176 0.000000 2.721373 4.444856 5.146355 2.867165 2.177598 3.404494 1.107416 2.829964 2.181785 4.062973 5.923463 3.882907 6.662071 4.466446 7.512785 5.521054 6.874707 4.480250 8.442014 6.405405 7.873705 5.531079 8.606314 6.412749 3.879019 2.493221 3.092047 4.091543 4.222521 0.000000 3.994164 6.035900 6.304713 3.514755 2.182266 3.993824 1.106824 3.514320 2.194435 5.413757 7.512283 5.620506 8.321756 6.098243 9.245461 7.159775 8.441169 5.864570 10.176405 7.900580 9.445885 6.746868 10.269370 7.719260 4.337806 2.543033 2.491082 4.235914 5.036740 1.779120 0.000000 2.785831 3.953574 4.279220 2.860729 3.392278 2.179250 2.825351 1.108040 2.180169 3.496163 5.238276 3.742365 5.451832 5.041352 6.405006 6.023568 5.168571 5.604999 7.023695 7.275717 5.911551 6.930251 6.804622 7.672386 3.882829 4.198855 4.088487 3.093646 2.502566 2.653250 3.837764 0.000000 4.073050 5.449305 5.138402 3.515645 3.992564 2.181845 3.514680 1.106680 2.194513 4.725455 6.627063 5.462830 6.722378 6.795959 7.755804 7.796573 6.125336 7.285009 8.216083 9.054096 6.692423 8.614518 7.734662 9.421103 4.354025 5.029246 4.247013 2.495133 2.533141 3.840067 4.361652 1.778835 0.000000 4.412028 6.088050 6.400339 4.004579 3.515332 3.515782 2.190830 2.190899 1.106898 5.570478 7.498411 5.597877 7.855137 6.528583 8.715264 7.428630 7.664211 6.834280 9.339557 8.461228 8.361407 7.942778 9.176868 8.694836 5.039230 4.360954 3.853021 3.845488 4.361468 2.503831 2.538218 2.504068 2.535988 0.000000 4.361558 6.409248 6.086340 3.384732 2.836288 2.832757 2.183615 2.182418 1.110511 5.533242 7.800834 6.296167 8.308320 7.268969 9.372841 8.379504 8.000030 7.342088 10.079768 9.403084 8.811733 8.488871 9.824179 9.455098 4.183117 3.854709 2.677990 2.664934 3.846865 3.095422 2.506788 3.093987 2.508516 1.779960 0.000000 4.283527 2.104919 3.714857 5.652296 6.606212 6.326199 7.028694 6.758872 7.615332 3.248625 1.107017 2.711303 2.171648 2.780278 2.645063 3.346184 3.461030 3.308403 4.056286 4.231058 4.626001 4.195817 4.866994 4.597228 5.777738 6.381669 7.568349 7.315645 5.899183 6.309433 7.914115 5.990436 7.499007 8.104916 8.498447 0.000000 3.858373 2.080353 2.320051 4.924458 6.159685 5.462829 6.848347 6.224429 7.268831 2.492005 1.102872 3.412303 2.171243 4.027592 3.322897 4.921010 2.808634 4.344238 4.525605 5.902117 4.158050 5.424461 4.861720 6.121836 4.811162 6.086510 6.961824 6.324434 4.850664 6.374001 7.826138 5.664680 6.876893 7.932741 7.996316 1.797965 0.000000 3.576431 2.109728 4.288439 4.940772 5.660593 5.209361 5.437376 4.958825 5.732633 3.241180 2.725742 1.108470 2.804709 2.166694 3.139885 2.627492 3.539107 3.461713 4.061040 4.040154 4.371613 4.623663 4.597281 4.857901 5.607678 5.744765 6.714755 6.318774 4.986881 4.546877 6.322116 3.932861 5.604243 5.897603 6.774071 2.950394 3.750310 0.000000 2.200958 2.092646 3.866777 3.509608 3.965311 4.017305 3.716426 3.762021 4.246352 2.581025 3.426491 1.101808 4.042988 2.167244 4.742256 3.230079 4.556201 2.901126 5.742614 4.451221 5.584169 4.215320 6.111205 4.849568 4.312076 4.036921 5.048042 5.090660 4.136525 2.818950 4.579874 2.876371 4.639107 4.525026 5.278627 3.743374 4.171467 1.785624 0.000000 2.644450 3.258852 1.031417 2.592556 4.034198 3.030075 5.123041 4.375273 5.356889 1.987013 3.830947 4.507298 4.669945 5.498288 6.066007 6.807029 4.434762 5.450781 7.040810 7.861994 5.690276 6.715862 6.884425 7.825776 2.035362 4.281579 4.444194 3.510422 2.535605 5.194141 6.091065 4.421189 4.998691 6.308673 5.712495 4.686166 3.272363 5.149941 4.467546 0.000000 6.037585 3.766156 5.512126 7.420677 8.392660 7.752363 8.494945 7.857361 8.830272 5.052996 2.763050 3.786549 2.176866 3.917093 1.097939 3.658663 3.438920 4.961256 2.181381 4.548210 3.919331 5.646497 3.443317 5.474360 7.730230 8.317668 9.400671 8.805222 7.207710 7.656382 9.400261 6.908283 8.394572 9.091788 9.806300 2.384855 3.591397 3.253039 4.840733 6.542754 0.000000 5.420326 3.903709 6.259992 6.864519 7.283356 7.377682 6.946972 7.036366 7.507392 5.192895 4.077653 2.758572 4.217137 2.176483 3.800966 1.097732 5.340337 3.436259 4.666822 2.180562 5.984128 3.918672 5.699337 3.443102 7.497368 7.098515 8.389580 8.476189 7.274786 5.896761 7.605318 6.003063 7.739006 7.513662 8.593057 3.603028 5.144334 2.360800 3.448332 7.148814 3.234628 0.000000 4.294042 3.050943 2.736905 4.997056 6.436707 4.720745 6.841409 5.260965 6.667877 3.097242 2.732563 4.076432 2.169950 5.348643 3.431312 6.136771 1.096428 6.096696 3.924124 7.423146 2.188948 7.385315 3.452543 7.975147 5.120440 6.813879 7.127593 5.538912 3.771364 6.500415 7.939422 4.724169 5.506290 7.218119 7.335331 3.797265 2.682470 3.907776 4.505255 3.507831 4.334620 5.947370 0.000000 2.909911 2.870475 4.182224 4.106236 4.259073 5.382798 4.713745 5.737161 5.885232 3.161943 3.765586 2.748235 5.110596 2.173421 5.803752 3.431823 6.004010 1.096417 7.139633 3.920893 7.298582 2.182477 7.798137 3.447357 4.354262 3.598941 5.243155 6.239039 5.602363 4.026628 5.272772 5.224485 6.787344 6.426226 6.690364 3.535818 4.113427 3.813512 2.872668 4.636305 5.511098 4.336983 5.866266 0.000000 7.776951 5.652658 7.092326 9.020580 10.094091 8.965640 10.016946 8.876374 10.014916 6.787219 4.741025 5.607355 3.451736 6.059085 2.180676 5.639529 3.924011 7.279365 1.096162 6.562834 3.441388 8.014197 2.179189 7.702608 9.412957 10.225146 11.059435 9.984969 8.274657 9.212910 10.972153 7.900454 9.135316 10.128914 10.977140 4.739797 5.444453 4.725404 6.481719 8.090342 2.511064 4.843394 5.020247 7.812490 0.000000 7.075866 5.754935 8.030544 8.504982 8.652216 9.313541 8.378070 9.047789 9.246870 6.971551 5.819848 4.738223 6.266938 3.450397 5.734919 2.179843 7.557947 3.920551 6.647126 1.096063 8.268926 3.440232 7.871617 2.179001 9.034880 8.184953 9.742413 10.365252 9.343244 7.311815 8.809568 8.096870 9.872174 9.248919 10.300623 4.986172 6.729081 4.719511 5.340123 8.861547 4.838211 2.509183 8.142187 5.016935 6.591333 0.000000 6.517442 5.206710 5.235765 7.159410 8.537022 6.518759 8.657508 6.680737 8.167044 5.490090 4.728470 5.810007 3.449029 7.075624 3.917657 7.495352 2.176432 8.103578 3.439691 8.811268 1.096273 9.330560 2.180360 9.651452 7.420434 9.046314 9.204485 7.263222 5.537121 8.276663 9.748774 6.076860 6.570077 8.481458 8.833917 5.593130 4.898195 5.199161 6.236345 5.911565 5.015579 6.959992 2.523377 8.073916 4.347121 9.300212 0.000000 5.398321 5.110835 6.539902 6.484764 6.318499 7.828822 6.644495 8.080787 7.987695 5.623310 5.605598 4.734106 6.902057 3.448919 7.223015 3.917105 8.043219 2.176626 8.570522 3.438896 9.268467 1.096161 9.506683 2.180180 6.658491 5.432290 7.209721 8.632148 8.109892 5.908584 6.896484 7.540534 9.147965 8.392115 8.777192 4.937065 5.976527 5.593228 4.989828 6.991581 6.584448 5.014829 8.084919 2.513983 9.006063 4.346578 10.164614 0.000000 7.970911 6.201529 6.989975 8.916549 10.156564 8.461722 10.087845 8.381280 9.730121 6.957986 5.466844 6.418008 3.940178 7.357084 3.443416 7.297536 3.445638 8.578152 2.180501 8.462428 2.183738 9.586315 1.096105 9.539477 9.289982 10.532594 10.978564 9.345040 7.605383 9.479025 11.124722 7.551721 8.354554 9.860886 10.556815 5.943051 5.936458 5.530211 7.055277 7.846526 4.350150 6.518352 4.360352 8.860731 2.512268 8.663323 2.512946 10.544413 0.000000 7.072493 6.215259 8.146388 8.359406 8.268472 9.501259 8.258952 9.479632 9.451015 7.141805 6.429416 5.469595 7.367993 3.940517 7.199576 3.443758 8.678405 3.444432 8.373735 2.180756 9.671767 2.183311 9.540790 1.095944 8.704489 7.523753 9.262006 10.434558 9.686536 7.321245 8.516757 8.721987 10.463211 9.624344 10.382839 5.532930 7.069482 5.933233 5.923600 8.803420 6.318365 4.349730 9.022202 4.354002 8.506823 2.512653 10.680278 2.513144 10.465665 0.000000 C21H26N2O 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 0 296.2374999999998 AuxInfo=1/0/N:23,24,9,19,21,20,22,7,8,15,17,16,18,5,6,11,12,13,14,4,10,3,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3,21.3,22.2/rA:50ONN2CCCCCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s7s8;s1s2s3;s2;s2;s11;s12;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s3;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2426619 0.1794426 0.1194061 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= 19306 NPrTT= 97602 LenC2= 16742 LenP2D= 51626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 9.54D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 283 283 283 283 283 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -998.768384775407 -998.836840591393 -0.068455815986 -999.095299009909 -0.258458418516 -997.984856225456 1.110442784453 -999.070324598157 -1.085468372701 -999.205533462110 -0.135208863953 -999.206268044255 -0.000734582145 -999.206545005401 -0.000276961146 -999.206621592339 -0.000076586938 -999.206769591078 -0.000147998740 -999.206769799173 -0.000000208095 -999.206770017773 -0.000000218599 -999.206770233513 -0.000000215740 -999.206770280038 -0.000000046525 -999.206770281520 -0.000000001482 -999.206770281684 -0.000000000164 -999.206770281719 -0.000000000035 -999.206770282 17 9.939330272923e+02 -6.352468525722e+03 2.344597912140e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855197. IVT= 278434 IEndB= 278434 NGot= 939524096 MDV= 24245632 LenX= 24245632 LenY= 24159927 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523300 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927591381. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 4.07D+02 5.94D+00. AX will form 150 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 9.68D+01 1.68D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 3.27D-01 4.36D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 8.75D-05 6.68D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 86 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 1.61D-08 1.20D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 4 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 1.36D-12 8.64D-08. 2 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 7.40D-16 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 692 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.494 -10.389 265.116 37.304 8.476 181.312 422.313 -38.422 467.709 105.768 11.672 340.631 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6685.700S Mon Feb 5 04:48:04 2018 -18.78754 -14.01755 -13.95714 -10.00833 -9.96217 -9.92774 -9.91920 -9.91108 -9.90503 -9.90498 -9.90430 -9.90401 -9.90317 -9.90033 -9.89989 -9.89972 -9.89969 -9.89887 -9.89861 -9.89838 -9.89233 -9.89230 -9.89159 -9.89151 -0.97069 -0.86366 -0.79084 -0.77237 -0.76637 -0.75228 -0.69743 -0.68776 -0.67477 -0.67191 -0.67092 -0.66552 -0.62622 -0.61508 -0.55892 -0.55257 -0.54350 -0.53780 -0.53155 -0.52733 -0.50760 -0.48648 -0.46199 -0.45946 -0.44889 -0.44350 -0.43447 -0.41656 -0.40997 -0.40505 -0.40226 -0.39841 -0.39488 -0.38048 -0.37819 -0.37014 -0.36447 -0.36193 -0.35754 -0.35634 -0.34497 -0.34064 -0.33675 -0.33079 -0.32874 -0.31822 -0.31082 -0.31058 -0.30104 -0.29893 -0.29554 -0.29348 -0.28859 -0.27697 -0.26943 -0.26483 -0.22755 -0.22418 -0.21895 -0.21820 -0.21515 -0.20336 -0.17814 -0.03853 -0.03582 -0.03271 -0.02939 0.01223 0.05103 0.06606 0.08219 0.09038 0.09344 0.09643 0.10005 0.10219 0.10656 0.11120 0.11258 0.12287 0.12621 0.12813 0.13080 0.13407 0.13643 0.14128 0.14380 0.14711 0.15098 0.15724 0.15792 0.16419 0.17001 0.17197 0.17443 0.17942 0.18296 0.18673 0.19092 0.19491 0.20218 0.20772 0.21069 0.21193 0.21852 0.21984 0.22687 0.22836 0.23164 0.23419 0.24253 0.25020 0.26244 0.27250 0.27396 0.28061 0.28173 0.28675 0.28845 0.29370 0.29625 0.30266 0.30647 0.31272 0.31667 0.32241 0.33144 0.33649 0.33759 0.33875 0.34637 0.35255 0.35409 0.36076 0.36836 0.37022 0.37233 0.37744 0.38389 0.38673 0.38776 0.39214 0.40002 0.40243 0.40846 0.41020 0.41463 0.41666 0.41775 0.42654 0.43272 0.43462 0.43920 0.44049 0.45201 0.46013 0.46131 0.46940 0.47612 0.48344 0.48773 0.48862 0.49567 0.50901 0.51320 0.52243 0.52840 0.53330 0.55055 0.56057 0.56881 0.59324 0.60291 0.61284 0.62370 0.63709 0.64085 0.64473 0.64731 0.65461 0.66777 0.67626 0.70268 0.70831 0.71424 0.72655 0.73023 0.75210 0.77086 0.80098 0.81562 0.83713 0.86614 0.87609 0.87930 0.88623 0.91034 0.92338 0.93392 0.93812 0.94440 0.95281 0.96958 0.98091 0.98649 0.99273 1.00541 1.01574 1.02305 1.03714 1.05006 1.06261 1.07039 1.08567 1.09044 1.10812 1.11203 1.11688 1.12695 1.13497 1.14463 1.16162 1.18036 1.18245 1.19728 1.19955 1.20324 1.22382 1.22891 1.25927 1.27684 1.28702 1.32864 1.33954 1.35844 1.38886 1.41179 1.43798 1.47600 1.49173 1.50918 1.51169 1.57440 1.81778 22.30694 22.33063 22.41847 22.45846 22.54075 22.54835 22.55990 22.56731 22.57915 22.60521 22.62362 22.64250 22.64889 22.66589 22.67268 22.67615 22.68560 22.68871 22.69295 22.78249 22.78862 31.52360 31.58119 41.56708 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 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 -0.324430 -0.157570 -0.425525 0.000280 -0.440481 -0.428082 -0.391630 -0.381603 -0.384506 0.250641 -0.556278 -0.538781 0.487561 0.491461 -0.432651 -0.444094 -0.376946 -0.364130 -0.228306 -0.220448 -0.227970 -0.228283 -0.242384 -0.243391 0.195486 0.217085 0.192668 0.198794 0.233497 0.212750 0.200297 0.209184 0.200355 0.203985 0.187369 0.228336 0.269145 0.231541 0.252343 0.235344 0.232071 0.231839 0.277851 0.250747 0.222807 0.224910 0.222358 0.224084 0.225407 0.227293 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 -0.324430 -0.157570 -0.190180 0.195765 -0.030727 0.004209 0.021416 0.027937 0.006847 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -17.8139 7.8911 14.5913 20.0982 25.3533 37.0917 58.8632 82.8544 96.1243 112.5371 146.0796 189.7141 193.1287 214.1180 231.8817 256.0522 291.0029 317.9044 344.6743 363.6055 394.9621 401.9775 404.0066 405.1867 453.5209 458.1300 465.0794 466.4860 521.7514 565.2334 604.8140 615.5176 616.4547 619.4799 653.8468 668.1127 672.1214 706.4367 708.3121 738.0271 758.5237 766.7729 787.8388 796.1697 804.0911 814.3061 834.2260 856.7062 860.4344 861.7871 874.0269 897.3462 913.1377 921.4010 924.2462 952.6616 968.9730 978.4674 981.8150 985.9828 989.3071 990.5590 996.2880 998.4979 1008.6666 1025.9494 1026.2437 1046.9626 1057.8067 1071.4215 1083.5477 1088.4411 1106.5349 1119.6816 1122.1298 1160.6399 1165.5355 1170.7838 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