Gaussian 09 GINC-KIMIK2024 CBGUSER 000285482 EM64L-G09RevD.01 28-Mar-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 320.25889999999976 0 1 AuxInfo=1/0/N:13,26,24,25,9,8,22,23,7,6,19,20,16,17,12,14,21,18,10,15,5,4,11,3,2,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.3,24.2,26.1/rA:50O1NN2CCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s5;s1s2;s10s11;s2;s3s10;s3;s15;s15;;s16s18;s17s18;s18;s21;s21;s22;s23;s24s25;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s13;s13;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10202.inp" -scrdir="/scratch/" chk=000285482.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 000285482 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 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 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 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 0 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 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 R53 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 13 14 15 15 16 16 17 17 18 18 18 19 20 21 21 22 22 23 23 24 24 25 25 26 11 4 11 13 14 15 5 6 27 7 10 28 8 29 30 9 31 32 9 33 34 35 36 12 14 12 37 38 39 40 41 16 17 19 42 20 43 19 20 21 44 45 22 23 24 46 25 47 26 48 26 49 50 1.2228 1.4942 1.4018 1.4801 1.2908 1.4307 1.5597 1.5408 1.1242 1.5382 1.5098 1.126 1.5344 1.1064 1.1074 1.5342 1.1087 1.1058 1.5333 1.1075 1.107 1.1082 1.1066 1.3401 1.4882 1.4869 1.091 1.1016 1.1006 1.1111 1.1039 1.4084 1.4069 1.3931 1.0908 1.3953 1.0875 1.4056 1.4035 1.4792 1.0906 1.0902 1.404 1.404 1.3972 1.0886 1.3971 1.0889 1.3987 1.0889 1.3987 1.0889 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 4 4 11 14 2 2 2 5 5 6 4 4 4 7 7 10 4 4 4 8 8 29 5 5 5 9 9 31 6 6 6 9 9 33 7 7 7 8 8 35 5 5 12 1 1 2 10 10 11 2 2 2 38 38 39 3 3 10 3 3 16 15 15 19 15 15 20 19 19 20 16 16 18 17 17 18 18 18 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 11 13 13 15 5 6 27 6 27 27 7 10 28 10 28 28 8 29 30 29 30 30 9 31 32 31 32 32 9 33 34 33 34 34 8 35 36 35 36 36 12 14 14 2 12 12 11 37 37 38 39 40 39 40 40 10 41 41 16 17 17 19 42 42 20 43 43 20 21 21 18 44 44 18 45 45 22 23 23 24 46 46 25 47 47 26 48 48 26 49 49 25 50 50 121.156 119.5806 118.4552 122.0979 109.5854 112.4687 107.5691 109.4644 108.8254 108.8472 109.164 110.0754 108.9776 114.0271 108.2664 106.1821 110.1852 110.6683 110.231 109.3365 110.2304 106.112 110.8136 109.8559 110.3281 109.1286 110.235 106.3742 111.5663 109.9188 109.578 109.89 109.8711 105.857 111.6299 109.6936 109.7502 109.8152 109.9647 105.822 120.5402 119.4578 119.9805 120.7015 123.017 116.2729 122.2602 123.9199 113.7723 110.6753 111.5013 109.65 109.6733 107.418 107.7942 118.9645 127.0745 113.9436 117.0853 122.4428 120.3105 119.556 119.7487 120.695 119.593 120.4155 119.9832 119.674 120.1349 120.1908 120.4593 119.8425 119.698 120.4051 119.8336 119.7606 120.1391 120.1054 119.7554 119.9686 119.9191 120.1105 119.9691 119.9019 120.1276 120.2033 119.842 119.9547 120.2036 119.8359 119.9606 119.8997 120.052 120.0483 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 13 13 13 4 4 13 13 4 4 4 11 11 11 15 15 14 14 2 2 2 6 6 6 27 27 27 2 2 2 5 5 5 27 27 27 4 4 4 10 10 10 28 28 28 4 4 7 7 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 5 5 14 14 5 5 12 12 1 1 2 2 3 3 17 17 3 3 16 16 15 15 42 42 15 15 43 43 20 20 21 21 19 19 21 21 19 19 20 20 18 18 23 23 18 18 22 22 21 21 46 46 21 21 47 47 22 22 48 48 23 23 49 49 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 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 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 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 4 4 4 4 4 4 11 11 11 11 13 13 13 13 13 13 14 14 15 15 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 10 10 10 10 10 10 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 12 12 12 12 14 14 14 14 12 12 12 12 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 5 6 27 5 6 27 1 12 1 12 38 39 40 38 39 40 10 41 16 17 7 10 28 7 10 28 7 10 28 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 12 14 12 14 12 14 9 33 34 9 33 34 9 33 34 8 35 36 8 35 36 8 35 36 7 35 36 7 35 36 7 35 36 11 37 11 37 3 41 3 41 10 37 10 37 19 42 19 42 20 43 20 43 18 44 18 44 18 45 18 45 16 44 16 44 17 45 17 45 22 23 22 23 24 46 24 46 25 47 25 47 26 48 26 48 26 49 26 49 25 50 25 50 24 50 24 50 39.9796 161.9774 -78.179 -150.4746 -28.4768 91.3669 173.024 -8.0139 3.3636 -177.6742 71.2745 -51.097 -170.4 -118.8981 118.7304 -0.5726 -179.7467 -1.3598 133.4398 -51.1706 -175.8022 -49.9321 66.1369 60.4194 -173.7104 -57.6415 -58.4281 67.4421 -176.4889 178.6295 57.5828 -59.4908 -59.3042 179.6492 62.5755 59.5298 -61.5169 -178.5905 -58.3949 -179.0589 63.9777 178.046 57.382 -59.5814 60.1114 -60.5526 -177.516 32.6505 -149.039 155.7153 -25.9742 -85.1614 93.1491 56.2529 -65.91 178.1563 178.0924 55.9296 -60.0042 -65.6272 172.21 56.2762 55.5625 -66.3923 177.7462 176.657 54.7022 -61.1593 -66.8643 171.1809 55.3193 -54.269 67.6158 -176.3292 67.9105 -170.2048 -54.1498 -176.003 -54.1182 61.9368 0.2033 177.5354 -178.0983 -0.7662 -66.5615 114.8467 111.7586 -66.8333 164.4936 -13.0874 -14.4421 167.9768 175.9196 -3.8762 0.4263 -179.3695 -175.3326 3.624 -0.0876 178.869 -0.3671 179.4815 179.4268 -0.7247 -0.3124 179.3783 -179.2736 0.4172 -0.0284 -179.8771 -179.8519 0.2994 0.3719 -179.319 -179.8047 0.5043 -122.6503 57.3421 57.5272 -122.4805 179.9173 0.4007 -0.075 -179.5917 179.9267 0.3434 -0.0809 -179.6642 0.1578 -179.7871 179.6735 -0.2714 0.1549 -179.8372 179.7372 -0.2549 -0.0843 179.9407 179.8606 -0.1145 -0.0725 179.9025 179.9196 -0.1054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 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= 20910 NPrTT= 106648 LenC2= 15801 LenP2D= 48641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.62D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00309 0.00483 0.00524 0.00591 0.00723 0.00833 0.00956 0.01095 0.01264 0.01333 0.01542 0.01707 0.01729 0.01739 0.01827 0.01904 0.01925 0.02015 0.02047 0.02058 0.02074 0.02079 0.02087 0.02093 0.02099 0.02104 0.02106 0.02112 0.02113 0.02118 0.02118 0.02122 0.02171 0.02982 0.03596 0.03664 0.03879 0.04080 0.04406 0.04801 0.04812 0.04912 0.04994 0.05517 0.05613 0.05676 0.05927 0.07047 0.07118 0.07559 0.07974 0.08018 0.08139 0.08152 0.08642 0.10812 0.12058 0.14804 0.14864 0.15422 0.15670 0.15838 0.15967 0.15974 0.15989 0.15993 0.15995 0.15996 0.15999 0.16000 0.16012 0.16168 0.16233 0.17370 0.19782 0.20759 0.21933 0.21998 0.22001 0.22188 0.22801 0.22947 0.23186 0.23613 0.23818 0.24771 0.24947 0.24990 0.25031 0.25844 0.26782 0.27007 0.27236 0.28345 0.28525 0.28855 0.29338 0.30983 0.31201 0.31471 0.32363 0.32549 0.32624 0.32804 0.32870 0.32892 0.32929 0.32965 0.33017 0.33163 0.33415 0.33498 0.33604 0.34304 0.34696 0.34728 0.34753 0.34808 0.34917 0.34939 0.34957 0.34981 0.35041 0.35144 0.35236 0.35356 0.37796 0.41120 0.41339 0.41553 0.41608 0.41999 0.44136 0.44615 0.45037 0.45221 0.45517 0.45733 0.45901 0.46362 0.47691 0.55315 0.68685 0.78383 RFO step: Lambda=-4.79925936D-08. 1 2 0.00092218 0.00000074 0.00000046 0.00000008 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 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2.88687 2.10395 2.92401 2.08818 2.09577 2.91804 2.08090 2.09767 2.91785 2.09667 2.09144 2.09668 2.09130 2.59892 2.77537 2.80290 2.07193 2.08447 2.09485 2.08114 2.10053 2.68716 2.69571 2.65527 2.06847 2.65688 2.07161 2.69188 2.69115 2.81487 2.07008 2.07069 2.68956 2.68950 2.66587 2.07102 2.66602 2.07080 2.67293 2.07077 2.67289 2.07079 2.07028 2.08127 2.10051 2.05299 2.11789 1.95496 1.96231 1.88152 1.91525 1.86642 1.87892 1.88926 1.93218 1.89049 2.00319 1.87503 1.87005 1.93190 1.92927 1.90430 1.90603 1.91849 1.87297 1.93617 1.89934 1.90346 1.93534 1.91548 1.87268 1.94654 1.90307 1.91138 1.90658 1.93070 1.86351 1.94654 1.90385 1.91670 1.90865 1.92285 1.86326 2.07878 2.16183 2.03857 2.14949 2.10283 2.02957 2.16430 2.12077 1.98989 1.93893 1.94873 1.87087 1.89926 1.91117 1.89405 2.15953 2.12472 1.99661 2.04849 2.16709 2.06626 2.10767 2.06240 2.11291 2.10189 2.09385 2.08627 2.05290 2.11568 2.11450 2.11679 2.07976 2.08641 2.12029 2.07843 2.08363 2.11093 2.11233 2.05992 2.11231 2.08619 2.08415 2.11213 2.08642 2.08412 2.09937 2.08926 2.09451 2.09951 2.08910 2.09453 2.08313 2.10004 2.10001 0.79393 2.96024 -1.25471 -2.68457 -0.51826 1.54998 2.91293 -0.28329 0.09916 -3.09707 1.14824 -0.97545 -3.04758 -2.32494 1.83456 -0.23758 3.11953 -0.09944 2.64051 -0.55798 -3.02212 -0.81243 1.23312 1.06871 -3.00478 -0.95924 -0.96446 1.24524 -2.99240 3.05752 0.94335 -1.11235 -1.03752 3.13149 1.07579 0.98776 -1.12642 3.10107 -1.03997 3.10945 1.07175 3.07540 0.94164 -1.09606 0.99799 -1.13577 3.10971 0.39197 -2.84880 2.53689 -0.70388 -1.66610 1.37632 0.95880 -1.14815 3.10179 3.08668 0.97972 -1.05352 -1.14609 3.03014 0.99690 0.97702 -1.13305 3.11374 3.08969 0.97963 -1.05677 -1.12760 3.04552 1.00912 -0.92657 1.18069 -3.05975 1.17833 -2.99759 -0.95485 -3.05846 -0.95120 1.09154 0.12133 3.11710 -2.92802 0.06775 -0.15241 3.06144 2.89211 -0.17723 2.88606 -0.11949 -0.20245 3.07518 3.12495 -0.03837 0.03687 -3.12645 -3.10496 -0.01584 -0.02080 3.06831 -0.02641 3.09228 3.13754 -0.02696 -0.00611 3.09127 -3.09545 0.00193 -0.00084 -3.11944 -3.12674 0.03785 0.01702 -3.08023 -3.14025 0.04568 -2.58604 0.55494 0.57180 -2.57040 3.14123 0.03484 0.00023 -3.10616 -3.14035 0.03598 0.00065 -3.10621 -0.00071 -3.13141 3.10572 -0.02498 -0.00105 -3.13173 3.10585 -0.02482 0.00031 -3.14121 3.13098 -0.01055 0.00056 -3.14110 3.13120 -0.01046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000008 0.007751 0.000922 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.165515e-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 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 13 14 15 15 16 16 17 17 18 18 18 19 20 21 21 22 22 23 23 24 24 25 25 26 11 4 11 13 14 15 5 6 27 7 10 28 8 29 30 9 31 32 9 33 34 35 36 12 14 12 37 38 39 40 41 16 17 19 42 20 43 19 20 21 44 45 22 23 24 46 25 47 26 48 26 49 50 1.2784 1.4951 1.3951 1.4733 1.3152 1.4194 1.5585 1.5467 1.1171 1.5559 1.5277 1.1134 1.5473 1.105 1.109 1.5442 1.1011 1.11 1.5441 1.1095 1.1067 1.1095 1.1067 1.3752 1.4687 1.4833 1.0964 1.1031 1.1085 1.1013 1.1116 1.422 1.4265 1.4051 1.0946 1.406 1.0963 1.4245 1.4241 1.4895 1.0954 1.0958 1.4232 1.4232 1.4107 1.0959 1.4108 1.0958 1.4145 1.0958 1.4144 1.0958 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 4 4 11 14 2 2 2 5 5 6 4 4 4 7 7 10 4 4 4 8 8 29 5 5 5 9 9 31 6 6 6 9 9 33 7 7 7 8 8 35 5 5 12 1 1 2 10 10 11 2 2 2 38 38 39 3 3 10 3 3 16 15 15 19 15 15 20 19 19 20 16 16 18 17 17 18 18 18 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 11 13 13 15 5 6 27 6 27 27 7 10 28 10 28 28 8 29 30 29 30 30 9 31 32 31 32 32 9 33 34 33 34 34 8 35 36 35 36 36 12 14 14 2 12 12 11 37 37 38 39 40 39 40 40 10 41 41 16 17 17 19 42 42 20 43 43 20 21 21 18 44 44 18 45 45 22 23 23 24 46 46 25 47 47 26 48 48 26 49 49 25 50 50 119.2634 120.3369 117.6185 121.3513 112.0213 112.4272 107.8039 109.7285 106.9421 107.6521 108.2495 110.705 108.3088 114.789 107.4276 107.1389 110.6947 110.5421 109.1044 109.201 109.9227 107.3131 110.9301 108.8203 109.0636 110.8875 109.7511 107.2982 111.5297 109.0365 109.5135 109.2388 110.619 106.7741 111.5311 109.0801 109.8179 109.3561 110.1692 106.7614 119.1066 123.8692 116.7943 123.1601 120.4852 116.2815 124.0152 121.5059 114.0112 111.1032 111.6491 107.1941 108.8127 109.4945 108.5287 123.7352 121.7363 114.3932 117.3671 124.1682 118.3871 120.7615 118.1649 121.0616 120.4304 119.9725 119.5291 117.6236 121.2166 121.1535 121.2825 119.1656 119.539 121.4822 119.0864 119.3835 120.947 121.0279 118.025 121.0269 119.5269 119.4158 121.0158 119.5405 119.4141 120.2842 119.7048 120.0081 120.2926 119.6953 120.0091 119.3555 120.3235 120.321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 13 13 13 4 4 13 13 4 4 4 11 11 11 15 15 14 14 2 2 2 6 6 6 27 27 27 2 2 2 5 5 5 27 27 27 4 4 4 10 10 10 28 28 28 4 4 7 7 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 5 5 14 14 5 5 12 12 1 1 2 2 3 3 17 17 3 3 16 16 15 15 42 42 15 15 43 43 20 20 21 21 19 19 21 21 19 19 20 20 18 18 23 23 18 18 22 22 21 21 46 46 21 21 47 47 22 22 48 48 23 23 49 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 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 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 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 4 4 4 4 4 4 11 11 11 11 13 13 13 13 13 13 14 14 15 15 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 10 10 10 10 10 10 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 12 12 12 12 14 14 14 14 12 12 12 12 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 5 6 27 5 6 27 1 12 1 12 38 39 40 38 39 40 10 41 16 17 7 10 28 7 10 28 7 10 28 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 12 14 12 14 12 14 9 33 34 9 33 34 9 33 34 8 35 36 8 35 36 8 35 36 7 35 36 7 35 36 7 35 36 11 37 11 37 3 41 3 41 10 37 10 37 19 42 19 42 20 43 20 43 18 44 18 44 18 45 18 45 16 44 16 44 17 45 17 45 22 23 22 23 24 46 24 46 25 47 25 47 26 48 26 48 26 49 26 49 25 50 25 50 24 50 24 45.437 169.5518 -71.9526 -153.8935 -29.7787 88.717 166.9075 -16.1967 5.7175 -177.3868 65.9095 -55.7637 -174.4957 -133.1111 105.2157 -13.5164 178.7479 -5.7192 151.2936 -31.9691 -173.155 -46.5283 70.659 61.2369 -172.1364 -54.9492 -55.2508 71.3759 -171.4368 175.1841 54.0531 -63.7294 -59.4403 179.4287 61.6462 56.5993 -64.5318 177.6857 -59.5953 178.1532 61.4002 176.1861 53.9346 -62.8184 57.1613 -65.0902 178.1567 22.4885 -163.2042 145.3981 -40.2946 -95.4157 78.8916 54.9278 -65.7917 177.7097 176.849 56.1295 -60.3691 -65.673 173.6075 57.1088 55.9804 -64.9156 178.4041 177.0206 56.1247 -60.5557 -64.6086 174.4954 57.8151 -53.0823 67.6524 -175.3039 67.5188 -171.7465 -54.7028 -175.2294 -54.4948 62.549 6.8991 178.5768 -167.8068 3.8709 -8.7427 175.4283 165.6856 -10.1434 165.4028 -6.8331 -11.5818 176.1824 179.0467 -2.1981 2.1151 -179.1298 -177.9028 -0.9144 -1.1965 175.792 -1.5119 177.1752 179.7693 -1.5437 -0.3466 177.1182 -177.3484 0.1164 -0.0506 -178.7328 -179.1486 2.1692 0.9757 -176.4817 -179.9257 2.6169 -148.1619 31.8026 32.772 -147.2635 179.9799 1.9955 0.0143 -177.9701 -179.9299 2.0589 0.0357 -177.9756 -0.0406 -179.4155 177.946 -1.4289 -0.0597 -179.4331 177.954 -1.4193 0.0167 -179.979 179.3897 -0.6059 0.0329 -179.9714 179.4043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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3.942982 0.000000 1.278431 1.395093 4.937465 2.494135 2.954007 3.821600 4.386951 5.034898 5.279407 2.524575 0.000000 2.399673 2.445163 3.640330 2.807434 2.503799 4.301618 3.788091 5.181271 5.013425 1.375221 1.483259 0.000000 2.789811 1.473323 6.680944 2.575088 3.869919 2.917215 5.079082 4.409835 5.288533 4.354854 2.454116 3.797507 0.000000 4.788984 4.342548 1.315171 3.925581 2.644222 5.168812 3.137834 5.456247 4.604594 1.468727 3.821177 2.422689 5.811523 0.000000 7.125535 6.600430 1.419437 5.960509 4.476915 6.929204 4.302263 6.826658 5.564674 3.762296 6.183758 4.796734 8.060053 2.384746 0.000000 8.211444 7.550225 2.427437 6.853718 5.305110 7.615306 5.004046 7.405836 6.005598 4.847809 7.253510 5.951274 8.968293 3.598226 1.421964 0.000000 7.516475 7.293696 2.514786 6.738255 5.384071 7.862650 5.224072 7.773392 6.602370 4.416608 6.690392 5.219307 8.765266 2.973822 1.426513 2.446564 0.000000 9.738711 9.443815 4.289600 8.822943 7.342456 9.759020 7.008850 9.518181 8.148476 6.581903 8.915974 7.477958 10.906123 5.139988 2.872245 2.466185 2.469020 0.000000 9.427382 8.903704 3.727209 8.226213 6.686274 9.006473 6.329026 8.742685 7.312126 6.142702 8.527543 7.172886 10.333556 4.801245 2.457667 1.405104 2.819597 1.424473 0.000000 8.836955 8.690014 3.783320 8.129534 6.747731 9.213432 6.498247 9.049548 7.801549 5.811134 8.059894 6.584534 10.160751 4.356446 2.458321 2.815044 1.405965 1.424099 2.436870 0.000000 11.144653 10.924464 5.778867 10.309421 8.830155 11.234840 8.455189 10.949744 9.553014 8.058880 10.363033 8.915655 12.387002 6.608313 4.361784 3.832198 3.833796 1.489541 2.539136 2.538026 0.000000 11.564526 11.603623 6.641650 11.106992 9.681212 12.153224 9.425350 11.962012 10.630062 8.739807 10.899542 9.434338 13.063935 7.271173 5.238245 4.958035 4.418164 2.534711 3.776306 3.037163 1.423249 0.000000 12.238505 11.829914 6.608032 11.109412 9.598143 11.893838 9.076753 11.479281 10.011238 9.000792 11.386890 9.969409 13.280735 7.594321 5.238965 4.414704 4.957003 2.535698 3.035802 3.772804 1.423220 2.440220 0.000000 12.949623 13.013959 8.029585 12.508469 11.075889 13.535552 10.779024 13.304585 11.946446 10.149953 12.303398 10.838875 14.473822 8.681289 6.618579 6.236608 5.815895 3.832402 4.960799 4.422904 2.466892 1.410715 2.819497 0.000000 13.555280 13.216294 8.001817 12.510724 11.003374 13.303088 10.475537 12.872185 11.399098 10.375729 12.737443 11.308016 14.669957 8.953914 6.619177 5.813623 6.235497 3.833041 4.422708 4.957479 2.466803 2.819288 1.410797 2.441887 0.000000 13.890107 13.770180 8.636235 13.163170 11.685637 14.074491 11.261940 13.731266 12.304297 10.901778 13.165260 11.709711 15.232503 9.443617 7.219392 6.604260 6.604589 4.347148 5.229514 5.227710 2.857608 2.450162 2.450316 1.414452 1.414428 0.000000 3.972261 2.122409 4.815005 1.117136 2.165983 2.165223 2.673575 2.729078 3.248932 2.843437 2.855496 3.038800 3.057488 4.122376 6.147869 7.164707 6.743226 8.944002 8.484728 8.130636 10.410093 11.157543 11.242872 12.550903 12.627062 13.237532 0.000000 4.510131 2.857064 3.237733 2.181404 1.113361 2.715844 2.167464 3.279128 2.739546 2.139131 3.341484 3.031716 4.045243 3.044847 4.616111 5.204540 5.714000 7.432056 6.607894 7.015058 8.906678 9.817458 9.602857 11.196645 11.008809 11.746255 3.079425 0.000000 4.998327 2.752423 6.545486 2.193797 3.508935 1.104999 3.971327 2.177129 3.504654 4.716983 4.123938 4.883379 2.591868 6.073387 7.949398 8.689595 8.815465 10.790820 10.078765 10.184874 12.269814 13.153337 12.956863 14.542284 14.364818 15.113239 2.534566 3.738432 0.000000 5.054798 2.806569 5.622922 2.178327 2.779026 1.109044 3.380539 2.189451 2.850579 4.139442 4.062698 4.572678 3.101399 5.357633 7.011056 7.547181 8.074064 9.817881 8.948324 9.394301 11.286430 12.243265 11.899547 13.616816 13.308428 14.116295 3.084851 2.488676 1.783368 0.000000 6.253053 4.686737 2.280694 3.480870 2.176832 3.974156 1.101140 3.512814 2.193037 2.796185 5.002060 4.143800 5.982099 2.800245 3.391477 3.965975 4.419665 6.006992 5.271853 5.613607 7.437901 8.465723 8.008946 9.800865 9.409015 10.230492 3.679713 2.513970 5.017199 4.207918 0.000000 5.780201 4.106100 3.451003 2.756041 2.186564 3.364942 1.110034 2.836826 2.185201 2.871080 4.536625 3.903997 5.292901 3.371044 4.587781 5.465173 5.246031 7.191279 6.702566 6.518660 8.608387 9.501357 9.284439 10.846530 10.657168 11.379456 2.431107 3.086718 4.183415 4.047435 1.780891 0.000000 6.374232 4.172071 5.869487 2.824888 3.442170 2.178342 2.853471 1.109515 2.178103 4.712738 5.243949 5.367460 4.671050 5.706067 7.118341 7.822853 7.904795 9.762376 9.116797 9.180240 11.177370 12.138113 11.744240 13.474660 13.120990 13.936155 2.547294 4.010744 2.476675 3.097057 3.857546 2.688646 0.000000 7.047944 4.699639 6.445893 3.502480 3.978853 2.182461 3.514871 1.106740 2.193754 5.474141 5.945152 6.199486 4.982933 6.466139 7.708825 8.156799 8.724491 10.337562 9.477600 9.962778 11.745322 12.817566 12.183772 14.138868 13.566715 14.492550 3.753248 4.066302 2.510198 2.502139 4.358795 3.858520 1.778950 0.000000 6.772460 4.666058 4.450776 3.421903 2.825589 2.858393 2.176145 2.179632 1.109529 4.224380 5.553264 5.316457 5.509491 4.818921 5.612440 5.842057 6.808456 8.146842 7.158371 7.958815 9.536566 10.669185 9.923736 11.969960 11.310187 12.269041 3.981866 2.551176 3.857254 2.706912 2.498560 3.095033 3.090335 2.491257 0.000000 7.537271 5.428544 4.813908 3.963527 3.513808 3.514064 2.183540 2.187953 1.106657 4.768181 6.273452 5.905989 6.301671 5.223588 5.829992 6.169440 6.812792 8.192511 7.373457 7.908834 9.527888 10.657900 9.874025 11.923840 11.228445 12.191050 4.036317 3.760890 4.340422 3.867732 2.536608 2.506247 2.483667 2.553610 1.778749 0.000000 2.582959 3.399374 3.938752 3.887782 3.520423 5.392806 4.695445 6.250692 6.015913 2.160859 2.173871 1.096423 4.623111 2.638318 4.852085 6.074558 5.025197 7.300340 7.166922 6.311619 8.673403 9.036528 9.828688 10.420172 11.114611 11.389159 4.008841 3.999300 5.936350 5.652418 4.903651 4.728604 6.384223 7.282619 6.315818 6.856952 0.000000 3.651893 2.134892 7.000505 2.921291 4.115248 2.740517 5.255743 4.261897 5.192094 4.853583 3.265308 4.503424 1.103080 6.284583 8.399960 9.166630 9.247275 11.254311 10.555600 10.627585 12.737930 13.496643 13.550032 14.900679 14.949073 15.587186 3.621054 4.036472 2.374268 2.593555 6.141969 5.639685 4.722041 4.627828 5.234600 6.219128 5.393830 0.000000 3.423746 2.145845 7.235993 2.861241 4.352845 3.053871 5.338961 4.371666 5.462781 4.900516 3.107120 4.373271 1.108550 6.361563 8.614859 9.583256 9.245611 11.461474 10.943673 10.651169 12.942177 13.615081 13.835217 15.024965 15.224956 15.787369 2.976715 4.719880 2.416308 3.529397 6.336909 5.360293 4.396308 4.905716 5.853999 6.374370 5.183258 1.798423 0.000000 2.261411 2.083943 7.155891 3.463738 4.590869 3.986977 5.929391 5.487407 6.279718 4.777628 2.467176 3.943265 1.101295 6.173581 8.480696 9.426107 9.106902 11.269454 10.756793 10.483266 12.730629 13.316956 13.694055 14.720936 15.063141 15.548487 3.904051 4.720871 3.686842 4.073017 6.757595 6.134820 5.737606 6.074671 6.457651 7.312783 4.561978 1.800123 1.793781 0.000000 4.780857 4.858854 2.122075 4.686955 3.594127 6.053692 4.176341 6.439232 5.672613 2.177440 4.041349 2.564395 6.291984 1.111566 2.653986 3.965771 2.745590 5.028435 4.958969 4.058436 6.422268 6.878754 7.556881 8.281686 8.853403 9.180319 4.784041 4.019625 6.877198 6.274644 3.865928 4.254186 6.608987 7.477565 5.922113 6.277055 2.293557 6.880988 6.837012 6.492215 0.000000 8.202626 7.335766 2.608274 6.600168 5.046311 7.179431 4.738312 6.953523 5.523215 4.858602 7.199550 6.033015 8.690221 3.840359 2.165517 1.094594 3.431582 3.462038 2.181642 3.909508 4.718951 5.911070 5.094064 7.130702 6.468962 7.377134 7.041819 4.752931 8.276556 6.987449 3.705121 5.387855 7.497869 7.604184 5.184424 5.712146 6.311494 8.760711 9.346619 9.198900 4.425825 0.000000 6.973124 6.899376 2.780529 6.414340 5.221281 7.659947 5.152961 7.642039 6.627922 4.106682 6.204577 4.729745 8.353641 2.781167 2.190717 3.443843 1.096256 3.454736 3.914897 2.167445 4.704315 5.082514 5.890011 6.453133 7.107191 7.355860 6.283005 5.728832 8.532108 7.989760 4.531798 4.990922 7.654295 8.657978 6.978300 6.883686 4.437309 8.947457 8.756506 8.654197 2.317035 4.340391 0.000000 10.268700 9.668627 4.588882 8.971012 7.415432 9.632139 7.020208 9.322470 7.847443 6.997920 9.361291 8.059676 11.065643 5.723612 3.442619 2.162063 3.914708 2.183513 1.095437 3.434331 2.755589 4.069297 2.764696 5.040100 4.059350 5.043833 9.300630 7.216372 10.724119 9.485346 5.939900 7.483151 9.768904 9.970361 7.574897 7.861429 8.099126 11.202453 11.711175 11.507177 5.948870 2.503916 5.010233 0.000000 9.309714 9.324246 4.670798 8.809792 7.512079 9.967549 7.272930 9.811679 8.625684 6.480935 8.607771 7.124902 10.786062 5.059062 3.444459 3.909657 2.162243 2.181756 3.433088 1.095763 2.751454 2.768731 4.058615 4.059896 5.029686 5.037954 8.709415 7.875631 10.893985 10.223096 6.455061 7.163082 9.849893 10.760289 8.869742 8.709628 6.736202 11.332412 11.223746 11.064251 4.593416 5.003920 2.478955 4.346477 0.000000 10.895594 11.116634 6.387140 10.725251 9.359314 11.870267 9.235021 11.787765 10.536453 8.287928 10.313285 8.851144 12.564199 6.832930 5.047136 5.035105 4.051477 2.748774 4.065133 2.765914 2.182696 1.095941 3.436590 2.170226 3.914810 3.438243 10.748239 9.548716 12.832292 11.993032 8.345778 9.265783 11.933143 12.699265 10.625255 10.648597 8.354269 13.060752 13.111238 12.749101 6.296912 6.049261 4.549611 4.569108 2.285949 0.000000 12.142642 11.535542 6.325097 10.726197 9.204331 11.389342 8.580679 10.889562 9.385488 8.771505 11.215705 9.842704 12.965577 7.432996 5.048721 4.045563 5.032704 2.750621 2.761582 4.060613 2.182725 3.436582 1.095829 3.914912 2.170189 3.438242 10.895546 9.157590 12.466739 11.362806 7.490743 8.848369 11.193456 11.525611 9.246894 9.189194 9.822374 13.164462 13.513428 13.447549 7.556596 4.552835 6.026918 2.269873 4.555604 4.348148 0.000000 13.370081 13.598813 8.761644 13.170682 11.778115 14.268766 11.555643 14.099230 12.784411 10.758590 12.803911 11.343023 15.048956 9.296764 7.374615 7.117726 6.454213 4.706600 5.901968 5.087794 3.454945 2.173236 3.915253 1.095804 3.437073 2.179862 13.183416 11.933472 15.250403 14.373295 10.615011 11.579909 14.238601 14.970015 12.840781 12.797533 10.834359 15.526275 15.595390 15.236024 8.788313 8.045931 6.969921 6.045400 4.555399 2.492100 5.010710 0.000000 14.400408 13.942157 8.716324 13.173562 11.656134 13.873332 11.045411 13.363342 11.859404 11.135249 13.539038 12.131204 15.383862 9.746077 7.375556 6.450982 7.115517 4.707526 5.086472 5.897819 3.454834 3.915058 2.173218 3.437098 1.095817 2.179863 13.309729 11.619571 14.946892 13.850267 9.961924 11.258597 13.634203 13.993792 11.727496 11.620581 12.000662 15.610161 15.936241 15.821457 9.729957 6.983141 8.019778 4.550844 6.032611 5.010622 2.491946 4.346175 0.000000 14.953817 14.862383 9.731728 14.257649 12.780620 15.164939 12.344176 14.805323 13.370905 11.993545 14.245421 12.788354 16.324534 10.533817 8.314940 7.683642 7.683745 5.442696 6.300112 6.298234 3.953156 3.443728 3.443843 2.183032 2.182983 1.095548 14.324693 12.837008 16.204669 15.203952 11.309724 12.452203 15.003624 15.556320 13.330525 13.233568 12.447192 16.680290 16.879274 16.632399 10.252182 8.430881 8.408302 6.050871 6.044855 4.342613 4.342548 2.515632 2.515590 0.000000 0.5729274 0.0626644 0.0576613 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= 285 285 286 286 287 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 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= 20910 NPrTT= 106648 LenC2= 15669 LenP2D= 48218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.38D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 285 285 286 286 286 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1073.66502745121 -1073.14815609554 0.516871355675 -1073.58173553881 -0.433579443270 -1073.80625417504 -0.224518636236 -1074.06888134371 -0.262627168664 -1074.09366043018 -0.024779086471 -1074.10239846659 -0.008738036408 -1074.10424627352 -0.001847806932 -1074.10441083762 -0.000164564103 -1074.10443828308 -0.000027445461 -1074.10444730589 -0.000009022805 -1074.10438498155 0.000062324334 -1074.10439529338 -0.000010311828 -1074.10439231568 0.000002977707 -1074.10439589468 -0.000003579006 -1074.10439598800 -0.000000093321 -1074.10439598974 -0.000000001738 -1074.10439598993 -0.000000000190 -1074.10439598997 -0.000000000037 -1074.10439598996 0.000000000005 -1074.10439599 20 1.069467060311e+03 -6.637738507157e+03 2.423861080134e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 939524096 MDV= 939328971 LenX= 939328971 LenY= 939233666 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. 4.28031315e-01 1.70744702e+00 8.76720979e-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 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 -0.025087066 -0.066928373 -0.017484588 -0.003780600 0.005437395 -0.002017304 0.013985902 0.000512600 -0.003935153 0.001481215 -0.007088819 -0.004777558 -0.006928698 0.003571689 -0.004857852 -0.006585368 -0.001201546 0.002079154 0.009152876 0.003540401 -0.004011265 -0.004032680 0.007518735 -0.000093981 0.003569596 0.007089997 0.001489938 0.011760864 0.010867922 0.006200830 0.016204414 0.057305632 0.012712899 -0.013156584 -0.016078930 0.003804863 0.002101127 -0.007871937 -0.002409677 -0.013816893 -0.003138643 0.000439420 -0.016778873 0.000055020 -0.004625884 -0.002842351 -0.001388939 -0.006051995 -0.003557809 0.000577992 0.004796505 0.010312763 0.000789381 0.001356427 0.002060346 -0.002285884 -0.006589682 0.001169168 0.000501138 0.007117642 -0.009954565 -0.000289612 -0.000826558 -0.001207284 -0.000328284 0.006216416 -0.000597003 0.000249641 -0.006488310 0.004893992 -0.003471637 0.008818619 0.005356570 0.004215724 -0.008295708 0.010739124 0.000753001 0.000639356 0.002051148 0.002912500 -0.004103546 -0.002683142 0.001092093 0.007589781 0.000708128 -0.000319359 0.000635166 0.002375913 -0.000884661 -0.000748527 -0.002117169 -0.001051530 0.000341394 -0.001592754 -0.000759046 0.002664186 0.000669151 -0.001540220 0.001230613 -0.000491829 -0.000000214 -0.000265091 -0.000564024 -0.001601162 -0.000983824 0.000201888 0.000388668 0.000513467 0.002924901 -0.001438729 0.000387457 -0.001616674 0.002822394 -0.000366772 -0.001673800 0.002208406 0.002911230 0.006475619 0.004503799 0.002009179 0.009362246 -0.002462836 0.002138074 -0.002715587 -0.000253339 -0.001221964 -0.004577078 0.002821232 0.003101694 0.002371627 -0.001614654 -0.001710065 0.002209582 0.002074771 0.002218295 -0.003120567 -0.002296204 0.003019014 -0.002882972 0.001792370 -0.003193931 0.002465555 -0.001919277 0.003734232 0.002567188 0.002256604 -0.003409865 0.005190469 0.000354730 0.000303252 0.066928373 0.009130917 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1074.13038881133 -1074.13039875099 -0.000009939658 -1074.13039858201 0.000000168979 -1074.13039879295 -0.000000210942 -1074.13039881462 -0.000000021672 -1074.13039881714 -0.000000002516 -1074.13039881766 -0.000000000518 -1074.13039881774 -0.000000000084 -1074.13039881771 0.000000000030 -1074.13039882 9 1.068576359185e+03 -6.600014908301e+03 2.405467477225e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 939524096 MDV= 939328971 LenX= 939328971 LenY= 939233666 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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0.902217 0.904636 0.917851 0.923868 0.925676 0.940936 0.949276 0.958029 0.963993 0.983261 0.989415 1.003936 1.006843 1.010159 1.031405 1.034939 1.053997 1.058974 1.061420 1.080123 1.099981 1.105150 1.115735 1.126871 1.139135 1.143758 1.161428 1.167816 1.181621 1.188931 1.197887 1.215720 1.216812 1.249258 1.254539 1.256804 1.271618 1.301053 1.311408 1.330301 1.369337 1.384544 1.426778 1.465741 1.479099 1.524028 1.546746 1.632126 1.728141 22.277067 22.373137 22.429397 22.507572 22.531595 22.534040 22.550009 22.564007 22.569069 22.598532 22.602555 22.621578 22.622569 22.626636 22.668158 22.674596 22.691341 22.706173 22.709396 22.715313 22.737857 22.765382 22.786829 31.537032 31.561793 41.583023 29.117811 22.046208 22.045136 15.956457 15.953625 15.959266 15.955638 15.953942 15.954306 15.954236 15.952746 15.956788 15.957127 15.954254 15.954186 15.954236 15.954211 15.955896 15.955233 15.956301 15.954238 15.955071 15.957004 15.958105 15.958074 15.956966 2.381705 1.903592 2.039807 1.500111 1.508009 1.503216 1.477358 1.619568 1.585177 1.620458 1.478350 1.507079 1.653238 1.627183 1.648126 1.438118 1.421721 1.607755 1.515501 1.500914 1.514272 1.139085 1.454556 1.131525 1.260087 1.195760 1.259777 1.329129 1.426902 1.279646 1.201316 1.166188 1.238734 1.327243 1.333306 1.314986 1.199748 1.179816 1.078982 1.191797 1.280034 1.193887 1.534625 1.458069 1.138933 1.239491 1.589508 1.395436 1.092259 1.506047 1.348880 1.234522 1.497555 1.200880 1.372018 1.113936 1.458775 1.380706 1.234010 1.140925 1.354600 1.141659 1.645956 2.016516 2.099094 1.672953 1.641842 1.522091 1.348435 1.401554 1.685105 1.731089 1.794929 1.342486 1.162569 1.600213 1.255932 1.214622 1.170875 1.109602 1.283748 1.183589 1.605055 1.289234 1.431657 1.091692 1.304771 1.207682 1.191174 1.230256 1.263684 1.379079 1.397627 1.400599 1.461264 1.534612 1.450154 1.353414 1.328052 1.357647 1.311052 1.292002 1.573875 1.502041 1.339375 1.288704 1.079879 1.062699 0.983614 1.387498 1.284500 1.437130 1.354915 1.510183 1.426530 1.663020 1.518579 1.354723 1.760562 1.664268 1.375718 1.453997 1.350473 1.513260 1.593649 1.856063 1.749350 1.437128 1.613731 1.698047 1.508012 1.681254 1.620894 1.475572 1.656634 1.734142 1.707706 1.589033 1.480942 1.578745 1.641598 1.708400 1.809829 1.811785 1.581901 1.648934 1.841486 1.438633 1.931646 1.787519 2.055929 1.616381 2.101761 1.913784 1.960584 1.781797 2.032079 1.811857 2.114376 2.201276 1.842731 2.003199 2.258285 2.107098 2.056653 2.077162 2.104423 2.397188 1.910201 2.322365 2.083885 2.208246 2.576949 1.919145 2.137877 2.170172 2.085991 2.076799 1.947182 2.017585 1.928043 2.881512 2.461969 2.700587 2.296367 2.780454 3.368808 2.232810 1.992420 2.212838 2.135311 2.086732 2.323862 1.970074 2.243922 2.304602 2.074627 2.230867 2.209528 2.209977 2.451961 2.290099 2.612325 2.665925 2.916937 2.702567 2.764635 2.650569 2.704019 2.876770 2.797588 2.969068 2.833332 3.079026 2.962212 2.914343 2.923976 2.958185 2.922556 3.095783 2.905037 3.065462 3.022195 3.063682 2.961126 2.956940 2.762389 2.716173 2.657225 2.709443 2.588042 2.812952 2.743972 2.567782 2.735720 2.622503 2.773954 3.002976 2.732787 2.613140 2.802529 2.853188 2.748353 2.809678 2.793247 2.689032 2.818234 2.843378 2.907799 3.058519 2.912111 2.891677 3.519958 3.778411 3.658325 5.137841 57.410653 57.413738 57.406635 57.412272 57.411810 57.412576 57.406686 57.399196 57.407175 57.400974 57.409121 57.394864 57.403043 57.397857 57.375827 57.396759 57.384646 57.397682 57.396430 57.399087 57.389610 57.384126 57.378067 80.072092 80.067647 105.842809 1.068576359185D+03 PT8149.100S 2018-03-28T23:14:14.000+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 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 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 -0.261687 -0.203451 -0.055272 -0.057280 -0.201983 -0.447999 -0.452096 -0.413128 -0.424471 0.467959 0.165497 -0.524242 -0.650578 -0.421968 0.279292 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0.53168 0.93890 0.85883 0.80325 0.14770 0.05388 0.16234 0.51319 0.26722 0.50843 0.26044 0.51689 0.26171 0.51220 0.27725 0.50900 0.21164 0.51276 0.29491 0.51335 0.28654 0.51465 0.28064 0.51349 0.28547 0.51471 0.27907 0.50957 0.24002 0.51363 0.24986 0.51097 0.26678 0.50240 0.21809 0.51332 0.26708 0.51304 0.23425 0.51514 0.24432 0.51634 0.24323 0.51612 0.24375 0.51691 0.24452 0.51681 0.24569 0.51603 0.25729 0.51604 0.25743 0.51573 0.25346 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 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 -0.296560 -0.177525 -0.075688 -0.050250 -0.143079 -0.462065 -0.465065 -0.405032 -0.416178 0.498315 0.155029 -0.502229 -0.652826 -0.447502 0.253641 -0.391035 -0.347666 0.352197 -0.378054 -0.396404 0.338980 -0.391329 -0.395359 -0.237107 -0.234873 -0.241002 0.219589 0.231128 0.221405 0.210551 0.279365 0.192325 0.200117 0.204715 0.201043 0.206223 0.250415 0.236518 0.222249 0.279516 0.219597 0.252707 0.240545 0.240424 0.240134 0.238579 0.237502 0.226675 0.226534 0.230810 0.00000 5.85149499e-01 1.49970476e+00 -6.50035784e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4873 3.8119 -0.1652 4.0951 -136.0162 -165.1669 -149.7586 -25.2825 4.8062 -4.5166 14.2977 -14.8530 0.5553 -25.2825 4.8062 -4.5166 150.8496 39.8509 -38.8935 103.6232 127.0780 -43.3371 16.3919 -1.2652 -22.6758 -56.4307 -19099.2700 -2290.5810 -610.7734 -569.0552 333.6940 -229.4725 299.3126 185.9276 252.8061 -4282.3294 -3735.5791 -453.0653 -25.7435 142.4383 8.3360 0 -1074.1303988 2.981E-9 1.564E-5 10.6300092,-11.0428739,0.4128647,-18.7969422,3.5732602,-3.3579608 C01 [X(C23H24N2O1)] 0.5851495 1.4997048 -0.0650036 @ -0.000015366 -0.000018738 0.000004996 -0.000033799 -0.000026530 0.000001898 0.000013180 0.000012013 0.000009282 0.000004509 0.000067593 -0.000003267 -0.000027755 -0.000043737 0.000015026 0.000019673 -0.000003271 0.000006590 -0.000018048 -0.000016143 -0.000012118 0.000015846 -0.000021561 0.000002757 0.000005399 -0.000011419 0.000006307 0.000027236 0.000061282 -0.000016133 0.000052575 0.000046313 -0.000010751 -0.000019779 -0.000044440 0.000031958 -0.000020908 0.000028744 -0.000012061 0.000004932 -0.000012339 -0.000044302 -0.000028544 -0.000004167 0.000016893 -0.000004094 0.000005591 -0.000018770 0.000000581 -0.000001845 0.000013949 0.000000239 -0.000000203 0.000000361 0.000013108 -0.000006881 0.000015444 0.000006154 0.000003045 -0.000022647 0.000004852 -0.000007079 0.000004427 -0.000016043 0.000008815 -0.000002568 -0.000015464 -0.000015225 0.000003114 -0.000005408 -0.000009256 0.000000579 -0.000004779 0.000003736 -0.000002495 0.000017841 -0.000004894 -0.000000091 0.000003305 -0.000004745 -0.000007811 0.000000668 0.000001944 -0.000005344 -0.000009444 -0.000007935 -0.000001053 -0.000003529 0.000005916 0.000002160 0.000016480 0.000009787 0.000004455 0.000004159 -0.000000355 0.000008364 -0.000001588 0.000006718 -0.000001930 -0.000004083 0.000008051 0.000005607 0.000002869 0.000011498 0.000004238 0.000008039 0.000008969 -0.000005747 -0.000010665 -0.000001374 0.000002890 0.000013605 0.000004145 0.000000295 0.000005684 -0.000013329 0.000002535 -0.000002796 0.000003670 -0.000003515 -0.000005548 0.000007152 0.000015335 0.000006965 -0.000000317 -0.000000231 -0.000004263 -0.000005635 -0.000009268 -0.000015015 0.000002129 -0.000007213 -0.000008584 -0.000003540 0.000004150 0.000012701 -0.000008409 0.000002359 0.000016414 0.000001107 0.000000254 -0.000000826 -0.000004313 0.000001196 0.000001056 -0.000004327 -0.000000532 -0.000001744 -0.000006206 0.000000431 320.25889999999976 AuxInfo=1/0/N:13,26,24,25,9,8,22,23,7,6,19,20,16,17,12,14,21,18,10,15,5,4,11,3,2,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.3,24.2,26.1/rA:50O1NN2CCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s5;s1s2;s10s11;s2;s3s10;s3;s15;s15;;s16s18;s17s18;s18;s21;s21;s22;s23;s24s25;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s13;s13;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000285482 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C23H24N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.25889999999976 0 1 AuxInfo=1/0/N:13,26,24,25,9,8,22,23,7,6,19,20,16,17,12,14,21,18,10,15,5,4,11,3,2,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.3,24.2,26.1/rA:50O1NN2CCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s5;s1s2;s10s11;s2;s3s10;s3;s15;s15;;s16s18;s17s18;s18;s21;s21;s22;s23;s24s25;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s13;s13;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11015.inp" -scrdir="/scratch/" chk=000285482-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 000285482 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 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 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 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 0 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 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| 0.000238 0.000056 0.071509 0.024465 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.008441e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2051.8406688558 308 720 308 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.25889999999976 AuxInfo=1/0/N:13,26,24,25,9,8,22,23,7,6,19,20,16,17,12,14,21,18,10,15,5,4,11,3,2,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.3,24.2,26.1/rA:50O1NN2CCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s5;s1s2;s10s11;s2;s3s10;s3;s15;s15;;s16s18;s17s18;s18;s21;s21;s22;s23;s24s25;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s13;s13;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.351973 0.000000 5.975803 5.229533 0.000000 3.680693 1.495079 4.556358 0.000000 4.220262 2.532066 3.060771 1.558463 0.000000 4.880196 2.528237 5.530470 1.546702 2.539383 0.000000 5.664370 3.868299 3.046528 2.523524 1.555865 2.970904 0.000000 6.193062 3.884355 5.531782 2.545192 2.991695 1.547327 2.553166 0.000000 6.533530 4.397811 4.372846 2.974356 2.553752 2.555760 1.544164 1.544060 0.000000 3.655183 2.882530 2.456078 2.538935 1.527694 3.892533 2.597636 4.444389 3.942982 0.000000 1.278430 1.395093 4.937465 2.494135 2.954007 3.821601 4.386951 5.034898 5.279408 2.524575 0.000000 2.399673 2.445162 3.640331 2.807433 2.503798 4.301618 3.788090 5.181271 5.013424 1.375221 1.483258 0.000000 2.789811 1.473324 6.680944 2.575087 3.869919 2.917215 5.079082 4.409835 5.288533 4.354854 2.454116 3.797507 0.000000 4.788984 4.342547 1.315172 3.925580 2.644222 5.168812 3.137833 5.456247 4.604594 1.468727 3.821176 2.422689 5.811523 0.000000 7.125535 6.600430 1.419437 5.960509 4.476915 6.929204 4.302263 6.826659 5.564674 3.762297 6.183758 4.796735 8.060054 2.384747 0.000000 8.211443 7.550224 2.427436 6.853717 5.305110 7.615306 5.004045 7.405837 6.005598 4.847808 7.253509 5.951274 8.968293 3.598226 1.421964 0.000000 7.516474 7.293695 2.514785 6.738254 5.384071 7.862650 5.224071 7.773392 6.602370 4.416607 6.690392 5.219307 8.765266 2.973822 1.426512 2.446564 0.000000 9.738712 9.443815 4.289600 8.822944 7.342457 9.759021 7.008850 9.518181 8.148476 6.581903 8.915974 7.477958 10.906123 5.139989 2.872245 2.466185 2.469021 0.000000 9.427382 8.903704 3.727210 8.226214 6.686274 9.006473 6.329026 8.742686 7.312126 6.142702 8.527543 7.172886 10.333556 4.801246 2.457668 1.405105 2.819597 1.424473 0.000000 8.836955 8.690014 3.783320 8.129534 6.747732 9.213433 6.498247 9.049548 7.801550 5.811135 8.059894 6.584535 10.160752 4.356446 2.458321 2.815045 1.405965 1.424099 2.436870 0.000000 11.144652 10.924463 5.778866 10.309420 8.830155 11.234839 8.455188 10.949744 9.553014 8.058880 10.363033 8.915655 12.387001 6.608313 4.361784 3.832197 3.833796 1.489540 2.539136 2.538025 0.000000 11.564526 11.603622 6.641650 11.106992 9.681212 12.153224 9.425350 11.962013 10.630062 8.739808 10.899542 9.434339 13.063935 7.271173 5.238245 4.958035 4.418165 2.534710 3.776306 3.037163 1.423249 0.000000 12.238505 11.829914 6.608032 11.109413 9.598143 11.893839 9.076753 11.479282 10.011239 9.000792 11.386891 9.969410 13.280736 7.594322 5.238966 4.414705 4.957004 2.535697 3.035802 3.772804 1.423220 2.440220 0.000000 12.949623 13.013959 8.029585 12.508470 11.075890 13.535553 10.779025 13.304586 11.946446 10.149954 12.303398 10.838876 14.473823 8.681290 6.618580 6.236609 5.815895 3.832402 4.960799 4.422904 2.466893 1.410716 2.819497 0.000000 13.555280 13.216293 8.001817 12.510724 11.003375 13.303088 10.475536 12.872185 11.399098 10.375729 12.737443 11.308016 14.669957 8.953914 6.619177 5.813624 6.235497 3.833041 4.422708 4.957478 2.466804 2.819288 1.410797 2.441887 0.000000 13.890107 13.770179 8.636235 13.163169 11.685637 14.074490 11.261940 13.731266 12.304297 10.901778 13.165260 11.709711 15.232503 9.443617 7.219392 6.604261 6.604589 4.347147 5.229513 5.227710 2.857608 2.450162 2.450316 1.414452 1.414427 0.000000 3.972260 2.122408 4.815005 1.117136 2.165983 2.165224 2.673575 2.729078 3.248932 2.843437 2.855496 3.038799 3.057488 4.122376 6.147869 7.164707 6.743225 8.944002 8.484729 8.130637 10.410092 11.157543 11.242873 12.550903 12.627062 13.237532 0.000000 4.510131 2.857064 3.237733 2.181404 1.113360 2.715844 2.167464 3.279129 2.739546 2.139130 3.341484 3.031716 4.045243 3.044846 4.616111 5.204540 5.714000 7.432056 6.607895 7.015058 8.906677 9.817457 9.602857 11.196646 11.008809 11.746255 3.079425 0.000000 4.998327 2.752424 6.545486 2.193797 3.508935 1.104999 3.971327 2.177129 3.504654 4.716982 4.123938 4.883378 2.591868 6.073387 7.949398 8.689595 8.815465 10.790820 10.078765 10.184874 12.269813 13.153337 12.956863 14.542284 14.364818 15.113238 2.534566 3.738432 0.000000 5.054798 2.806570 5.622922 2.178327 2.779025 1.109044 3.380540 2.189451 2.850578 4.139442 4.062699 4.572678 3.101399 5.357633 7.011056 7.547181 8.074064 9.817881 8.948325 9.394302 11.286429 12.243264 11.899547 13.616816 13.308428 14.116295 3.084851 2.488676 1.783367 0.000000 6.253052 4.686736 2.280694 3.480870 2.176832 3.974156 1.101139 3.512814 2.193037 2.796185 5.002060 4.143800 5.982099 2.800245 3.391477 3.965975 4.419665 6.006992 5.271853 5.613607 7.437900 8.465723 8.008947 9.800866 9.409015 10.230492 3.679713 2.513970 5.017199 4.207918 0.000000 5.780201 4.106100 3.451003 2.756042 2.186565 3.364943 1.110033 2.836826 2.185201 2.871080 4.536626 3.903997 5.292901 3.371044 4.587780 5.465172 5.246030 7.191279 6.702566 6.518659 8.608386 9.501356 9.284438 10.846530 10.657168 11.379455 2.431107 3.086717 4.183416 4.047435 1.780891 0.000000 6.374232 4.172070 5.869487 2.824888 3.442170 2.178341 2.853471 1.109514 2.178103 4.712737 5.243949 5.367459 4.671049 5.706067 7.118341 7.822852 7.904795 9.762376 9.116797 9.180240 11.177370 12.138113 11.744241 13.474661 13.120990 13.936155 2.547293 4.010744 2.476675 3.097056 3.857546 2.688647 0.000000 7.047944 4.699639 6.445893 3.502481 3.978853 2.182461 3.514872 1.106740 2.193754 5.474141 5.945153 6.199485 4.982933 6.466139 7.708826 8.156799 8.724491 10.337562 9.477601 9.962778 11.745321 12.817567 12.183773 14.138868 13.566715 14.492550 3.753248 4.066302 2.510198 2.502139 4.358795 3.858520 1.778950 0.000000 6.772459 4.666058 4.450776 3.421903 2.825588 2.858393 2.176146 2.179633 1.109529 4.224379 5.553264 5.316457 5.509491 4.818921 5.612440 5.842057 6.808456 8.146842 7.158372 7.958815 9.536565 10.669185 9.923736 11.969961 11.310188 12.269041 3.981866 2.551176 3.857253 2.706912 2.498560 3.095032 3.090334 2.491257 0.000000 7.537271 5.428544 4.813908 3.963528 3.513808 3.514064 2.183540 2.187954 1.106657 4.768181 6.273453 5.905989 6.301672 5.223589 5.829992 6.169440 6.812792 8.192512 7.373458 7.908835 9.527888 10.657900 9.874025 11.923841 11.228445 12.191049 4.036318 3.760890 4.340422 3.867732 2.536609 2.506247 2.483667 2.553610 1.778749 0.000000 2.582959 3.399372 3.938752 3.887782 3.520422 5.392805 4.695444 6.250692 6.015913 2.160859 2.173870 1.096423 4.623111 2.638317 4.852085 6.074558 5.025197 7.300340 7.166922 6.311619 8.673402 9.036528 9.828688 10.420172 11.114611 11.389159 4.008841 3.999299 5.936349 5.652418 4.903651 4.728604 6.384222 7.282619 6.315817 6.856952 0.000000 3.651893 2.134892 7.000504 2.921290 4.115247 2.740516 5.255743 4.261897 5.192094 4.853583 3.265308 4.503423 1.103080 6.284583 8.399960 9.166629 9.247274 11.254311 10.555600 10.627585 12.737929 13.496642 13.550032 14.900679 14.949073 15.587186 3.621054 4.036472 2.374267 2.593555 6.141969 5.639684 4.722040 4.627827 5.234600 6.219128 5.393829 0.000000 3.423746 2.145845 7.235993 2.861241 4.352846 3.053871 5.338961 4.371666 5.462782 4.900516 3.107120 4.373271 1.108549 6.361563 8.614859 9.583256 9.245611 11.461474 10.943674 10.651170 12.942177 13.615081 13.835218 15.024965 15.224956 15.787369 2.976716 4.719881 2.416308 3.529397 6.336909 5.360294 4.396308 4.905717 5.853999 6.374370 5.183258 1.798422 0.000000 2.261411 2.083943 7.155891 3.463738 4.590868 3.986977 5.929391 5.487407 6.279718 4.777627 2.467176 3.943265 1.101294 6.173581 8.480696 9.426107 9.106901 11.269455 10.756794 10.483266 12.730628 13.316955 13.694055 14.720937 15.063141 15.548487 3.904051 4.720871 3.686842 4.073017 6.757595 6.134820 5.737605 6.074671 6.457650 7.312783 4.561978 1.800123 1.793781 0.000000 4.780857 4.858854 2.122076 4.686955 3.594127 6.053693 4.176341 6.439233 5.672613 2.177441 4.041349 2.564395 6.291984 1.111567 2.653986 3.965771 2.745589 5.028435 4.958970 4.058436 6.422267 6.878754 7.556881 8.281687 8.853403 9.180319 4.784041 4.019626 6.877198 6.274645 3.865928 4.254186 6.608988 7.477566 5.922114 6.277056 2.293557 6.880988 6.837012 6.492216 0.000000 8.202625 7.335765 2.608273 6.600167 5.046311 7.179431 4.738311 6.953523 5.523215 4.858602 7.199549 6.033015 8.690221 3.840358 2.165516 1.094593 3.431582 3.462038 2.181642 3.909507 4.718951 5.911070 5.094064 7.130702 6.468963 7.377134 7.041818 4.752930 8.276556 6.987449 3.705120 5.387854 7.497869 7.604184 5.184424 5.712146 6.311493 8.760710 9.346619 9.198899 4.425825 0.000000 6.973123 6.899375 2.780528 6.414340 5.221281 7.659947 5.152960 7.642039 6.627922 4.106682 6.204577 4.729745 8.353640 2.781167 2.190716 3.443842 1.096256 3.454736 3.914897 2.167446 4.704315 5.082514 5.890011 6.453134 7.107191 7.355860 6.283004 5.728831 8.532107 7.989760 4.531797 4.990921 7.654294 8.657978 6.978300 6.883686 4.437309 8.947456 8.756506 8.654197 2.317034 4.340390 0.000000 10.268699 9.668627 4.588881 8.971012 7.415432 9.632138 7.020207 9.322470 7.847443 6.997920 9.361291 8.059676 11.065643 5.723612 3.442618 2.162063 3.914708 2.183512 1.095436 3.434331 2.755589 4.069297 2.764696 5.040101 4.059351 5.043833 9.300630 7.216372 10.724118 9.485345 5.939900 7.483150 9.768903 9.970361 7.574897 7.861429 8.099126 11.202453 11.711175 11.507176 5.948869 2.503916 5.010233 0.000000 9.309714 9.324246 4.670798 8.809792 7.512079 9.967550 7.272930 9.811679 8.625684 6.480935 8.607771 7.124902 10.786062 5.059063 3.444459 3.909657 2.162243 2.181755 3.433087 1.095763 2.751454 2.768731 4.058615 4.059896 5.029685 5.037953 8.709415 7.875630 10.893985 10.223096 6.455061 7.163082 9.849894 10.760289 8.869742 8.709628 6.736203 11.332411 11.223747 11.064252 4.593415 5.003919 2.478956 4.346477 0.000000 10.895593 11.116633 6.387139 10.725251 9.359314 11.870266 9.235020 11.787765 10.536452 8.287928 10.313285 8.851144 12.564199 6.832929 5.047136 5.035105 4.051477 2.748774 4.065133 2.765913 2.182696 1.095941 3.436590 2.170227 3.914811 3.438244 10.748239 9.548716 12.832291 11.993032 8.345778 9.265782 11.933142 12.699264 10.625255 10.648597 8.354269 13.060751 13.111238 12.749100 6.296912 6.049260 4.549611 4.569108 2.285948 0.000000 12.142642 11.535542 6.325097 10.726197 9.204331 11.389343 8.580678 10.889562 9.385489 8.771505 11.215705 9.842704 12.965577 7.432996 5.048720 4.045563 5.032704 2.750620 2.761581 4.060612 2.182725 3.436582 1.095829 3.914912 2.170189 3.438242 10.895546 9.157589 12.466739 11.362806 7.490743 8.848368 11.193456 11.525611 9.246894 9.189194 9.822374 13.164462 13.513428 13.447549 7.556595 4.552835 6.026918 2.269873 4.555603 4.348148 0.000000 13.370081 13.598812 8.761644 13.170682 11.778115 14.268766 11.555642 14.099231 12.784411 10.758590 12.803910 11.343024 15.048956 9.296765 7.374614 7.117726 6.454213 4.706600 5.901968 5.087794 3.454945 2.173236 3.915253 1.095803 3.437073 2.179862 13.183416 11.933471 15.250403 14.373295 10.615011 11.579908 14.238601 14.970015 12.840781 12.797533 10.834359 15.526275 15.595391 15.236024 8.788312 8.045931 6.969921 6.045400 4.555399 2.492101 5.010710 0.000000 14.400409 13.942157 8.716324 13.173563 11.656135 13.873332 11.045411 13.363342 11.859405 11.135250 13.539039 12.131204 15.383862 9.746078 7.375556 6.450983 7.115518 4.707526 5.086471 5.897819 3.454835 3.915059 2.173218 3.437098 1.095817 2.179863 13.309729 11.619571 14.946892 13.850267 9.961924 11.258597 13.634203 13.993793 11.727497 11.620582 12.000663 15.610161 15.936241 15.821457 9.729957 6.983141 8.019779 4.550844 6.032611 5.010623 2.491946 4.346176 0.000000 14.953817 14.862383 9.731728 14.257649 12.780621 15.164939 12.344176 14.805324 13.370906 11.993545 14.245422 12.788354 16.324535 10.533817 8.314940 7.683642 7.683746 5.442696 6.300112 6.298234 3.953157 3.443728 3.443843 2.183032 2.182983 1.095549 14.324693 12.837008 16.204670 15.203953 11.309725 12.452203 15.003625 15.556321 13.330526 13.233568 12.447193 16.680290 16.879275 16.632399 10.252182 8.430881 8.408303 6.050871 6.044855 4.342614 4.342548 2.515632 2.515590 0.000000 C23H24N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.25889999999976 AuxInfo=1/0/N:13,26,24,25,9,8,22,23,7,6,19,20,16,17,12,14,21,18,10,15,5,4,11,3,2,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.3,24.2,26.1/rA:50O1NN2CCCCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s5;s1s2;s10s11;s2;s3s10;s3;s15;s15;;s16s18;s17s18;s18;s21;s21;s22;s23;s24s25;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s13;s13;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5729274 0.0626644 0.0576613 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= 20910 NPrTT= 106648 LenC2= 15669 LenP2D= 48218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.38D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 284 285 286 286 286 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1073.70980471899 -1073.73998891130 -0.030184192314 -1073.41446894326 0.325519968042 -1073.91726057208 -0.502791628815 -1073.94771899181 -0.030458419731 -1074.07853625067 -0.130817258861 -1074.12400724001 -0.045470989343 -1074.12844616667 -0.004438926655 -1074.12983270050 -0.001386533830 -1074.13015296318 -0.000320262680 -1074.13017580632 -0.000022843145 -1074.13018693383 -0.000011127505 -1074.13028945959 -0.000102525762 -1074.13029800408 -0.000008544492 -1074.13029185985 0.000006144232 -1074.13029859350 -0.000006733651 -1074.13029892347 -0.000000329969 -1074.13029893104 -0.000000007564 -1074.13029893125 -0.000000000216 -1074.13029893135 -0.000000000094 -1074.13029893132 0.000000000030 -1074.13029893 21 1.068576817066e+03 -6.600015715107e+03 2.405467930254e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307450 IEndB= 307450 NGot= 939524096 MDV= 939328459 LenX= 939328459 LenY= 939233154 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523284 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= 620000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 1.82D+03 2.87D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 2.50D+02 2.71D+00. 150 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 1.05D+00 8.47D-02. 150 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 4.66D-04 1.26D-03. 101 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 8.69D-08 2.57D-05. 9 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 8.53D-12 2.23D-07. 2 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 2.72D-15 3.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 712 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 329.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 582.917 36.537 252.078 2.755 -24.640 153.671 955.334 135.337 545.601 -1.978 -85.960 289.534 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7210.500S 2018-03-28T23:44:38.000+02:00 -18.72384 -14.02754 -14.01183 -9.99082 -9.95565 -9.94754 -9.94654 -9.93621 -9.92499 -9.92310 -9.91983 -9.91934 -9.91892 -9.91629 -9.91509 -9.91316 -9.91188 -9.91168 -9.91160 -9.91105 -9.91033 -9.91031 -9.90398 -9.89909 -9.89377 -9.88897 -0.93530 -0.86644 -0.85289 -0.79353 -0.77513 -0.76475 -0.74238 -0.70790 -0.68746 -0.67797 -0.67527 -0.67320 -0.66529 -0.64416 -0.60006 -0.57408 -0.56747 -0.56337 -0.55173 -0.54026 -0.52725 -0.51129 -0.50063 -0.48751 -0.47517 -0.47211 -0.44574 -0.43564 -0.43063 -0.42339 -0.41135 -0.40685 -0.40057 -0.39846 -0.39556 -0.39014 -0.38899 -0.38453 -0.38140 -0.37566 -0.36374 -0.35464 -0.35309 -0.34286 -0.34150 -0.33668 -0.33361 -0.32836 -0.32653 -0.32242 -0.31688 -0.30828 -0.30693 -0.30548 -0.29692 -0.28536 -0.27942 -0.27299 -0.26019 -0.23668 -0.23206 -0.23128 -0.21980 -0.19995 -0.19475 -0.19222 -0.11214 -0.06149 -0.04836 -0.04064 -0.02523 0.00410 0.03680 0.06986 0.08038 0.08208 0.08564 0.09162 0.09189 0.10086 0.10548 0.10784 0.11056 0.11874 0.12332 0.12503 0.12718 0.12811 0.13672 0.13792 0.13879 0.14652 0.15061 0.15608 0.16117 0.16284 0.16547 0.17210 0.17745 0.18103 0.18297 0.18553 0.19076 0.19390 0.19961 0.20256 0.20512 0.21038 0.21334 0.21393 0.21814 0.22367 0.22834 0.23984 0.24497 0.24888 0.25184 0.25913 0.26130 0.27431 0.27581 0.28368 0.28743 0.29296 0.29593 0.30067 0.30170 0.30532 0.31247 0.31693 0.32185 0.32799 0.32946 0.33345 0.33572 0.33978 0.34469 0.34932 0.35087 0.35888 0.36052 0.36185 0.36493 0.36884 0.37656 0.37844 0.38274 0.38430 0.38738 0.38856 0.39238 0.40170 0.40356 0.41131 0.41214 0.41881 0.42208 0.42987 0.43919 0.43948 0.44689 0.45263 0.45783 0.46080 0.46466 0.47043 0.47307 0.47676 0.48134 0.48753 0.49410 0.49873 0.50329 0.50862 0.51737 0.52892 0.53364 0.54453 0.55492 0.56770 0.58440 0.60055 0.60826 0.61305 0.62212 0.62822 0.63387 0.63805 0.65626 0.66210 0.66314 0.68276 0.69195 0.70596 0.73587 0.74491 0.75608 0.76128 0.76671 0.78471 0.80532 0.80771 0.82746 0.83996 0.84867 0.87190 0.89054 0.90223 0.90463 0.91786 0.92387 0.92567 0.94091 0.94928 0.95803 0.96400 0.98326 0.98939 1.00394 1.00685 1.01017 1.03143 1.03496 1.05404 1.05900 1.06143 1.08013 1.10000 1.10516 1.11575 1.12684 1.13914 1.14378 1.16143 1.16782 1.18164 1.18895 1.19789 1.21572 1.21683 1.24926 1.25456 1.25680 1.27163 1.30105 1.31139 1.33029 1.36935 1.38456 1.42677 1.46572 1.47911 1.52400 1.54674 1.63213 1.72813 22.27707 22.37314 22.42940 22.50758 22.53160 22.53404 22.55001 22.56401 22.56908 22.59853 22.60257 22.62158 22.62258 22.62664 22.66817 22.67459 22.69135 22.70618 22.70940 22.71532 22.73787 22.76538 22.78683 31.53704 31.56180 41.58302 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 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 -0.296608 -0.177721 -0.075661 -0.050199 -0.142821 -0.461791 -0.465095 -0.405111 -0.416335 0.498329 0.155232 -0.502248 -0.652771 -0.447440 0.253415 -0.390962 -0.347627 0.352167 -0.378082 -0.396286 0.339011 -0.391342 -0.395418 -0.237104 -0.234838 -0.241015 0.219521 0.231043 0.221349 0.210452 0.279388 0.192281 0.200113 0.204717 0.201071 0.206261 0.250422 0.236503 0.222238 0.279465 0.219603 0.252701 0.240543 0.240419 0.240117 0.238578 0.237528 0.226670 0.226516 0.230826 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 O 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 -0.296608 -0.177721 -0.075661 0.169322 0.088222 -0.029989 0.006573 -0.000280 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