Gaussian 09 GINC-KIMIK2077 CBGUSER 000286145 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 428.2659999999997 0 1 AuxInfo=1/0/N:33,32,29,30,27,24,21,26,25,31,28,13,12,18,20,15,17,14,11,22,23,19,16,10,9,8,7,6,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,27.1,28.1,29.1,30.1,31.1,32.1/rA:47OO1O1O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s10;s11;s12;s2s8s10;s14s15;s8s13;s1s3s11;s9s15;s12;s4s9s17;s1s5s14;s13;s20;s18;s21s25;s6s8;s24;s26s29;s7s9;s28;s31;s11;s21;s24;s25;s26;s27;s29;s30;s32;s32;s32;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20484.inp" -scrdir="/scratch/" chk=000286145.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000286145 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 16 16 16 16 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 14 14 15 15 17 18 20 21 21 24 24 25 25 26 26 27 28 29 29 30 31 32 32 32 33 33 33 19 23 16 19 22 23 28 31 16 18 28 20 22 31 11 12 13 16 14 19 34 15 21 18 24 17 23 17 20 22 26 25 27 35 29 36 27 37 30 38 39 32 30 40 41 33 42 43 44 45 46 47 1.4162 1.4288 1.2028 1.1895 1.1977 1.1883 1.2068 1.2078 1.4347 1.4471 1.4541 1.4445 1.464 1.4508 1.546 1.5205 1.5132 1.5661 1.5195 1.528 1.1359 1.3918 1.4023 1.4234 1.3851 1.3349 1.4887 1.4604 1.4179 1.5136 1.389 1.39 1.403 1.0895 1.4056 1.0889 1.4063 1.094 1.4046 1.0942 1.0938 1.4867 1.3964 1.0896 1.0918 1.4859 1.105 1.1019 1.1047 1.1047 1.1023 1.1052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 16 16 18 20 20 22 11 11 11 12 12 13 10 10 10 14 14 19 10 10 15 10 10 18 11 11 17 12 12 17 2 2 8 14 14 15 8 8 13 1 1 3 9 9 15 12 12 27 4 4 9 1 1 5 13 13 29 20 20 27 18 18 30 21 21 25 6 6 8 24 24 30 26 26 29 7 7 9 28 28 28 42 42 43 31 31 31 45 45 46 1 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 23 18 28 28 22 31 31 12 13 16 13 16 16 14 19 34 19 34 34 15 21 21 18 24 24 17 23 23 17 20 20 8 10 10 15 22 22 13 26 26 3 11 11 15 25 25 27 35 35 9 17 17 5 14 14 29 36 36 27 37 37 30 38 38 25 39 39 8 32 32 30 40 40 29 41 41 9 33 33 42 43 44 43 44 44 45 46 47 46 47 47 112.3236 109.3392 126.7539 123.7989 109.6505 123.1788 127.1619 111.0147 114.3537 108.0862 109.6257 110.8845 102.5625 115.5338 116.2523 106.8493 103.2153 107.2022 107.2373 116.8183 125.94 117.1096 110.081 129.6706 120.2413 119.4516 108.085 132.3779 126.2475 122.9768 110.6262 125.0841 126.7027 108.2131 118.1388 136.0111 105.832 109.7282 128.7434 121.5272 119.3418 107.8663 132.7055 107.8849 132.297 119.7899 119.9596 120.4649 119.5732 123.4987 130.6247 105.8672 118.5137 106.2635 135.2108 118.545 120.919 120.5359 117.1928 121.1928 121.613 117.5177 121.2161 121.2658 122.8855 118.7546 118.3551 118.3383 126.0361 115.625 120.7952 119.3675 119.8372 121.3726 118.8763 119.751 117.9043 126.3454 115.7502 112.1169 110.8825 112.9564 107.6026 105.0034 107.9396 112.5854 110.9322 112.6352 107.6854 104.9161 107.7337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 19 19 18 18 28 28 16 16 28 28 16 16 18 18 22 22 31 31 20 20 31 31 20 20 22 22 12 12 12 13 13 13 16 16 16 11 11 13 13 16 16 11 11 12 12 16 16 11 11 12 12 13 13 10 10 19 19 34 34 10 10 14 14 34 34 10 10 21 21 10 10 15 15 10 10 24 24 10 10 18 18 11 11 23 23 11 11 17 17 12 12 20 20 12 12 17 17 14 14 15 15 8 8 13 13 9 9 15 15 12 12 35 35 13 13 36 36 20 20 37 37 18 18 38 38 6 6 6 8 8 8 24 24 40 40 7 7 7 9 9 9 1 1 1 1 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 28 28 29 29 29 29 31 31 31 31 31 31 19 19 23 23 16 16 16 16 18 18 18 18 28 28 28 28 20 20 20 20 22 22 22 22 31 31 31 31 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 14 14 14 14 14 14 19 19 19 19 19 19 15 15 15 15 21 21 21 21 18 18 18 18 24 24 24 24 17 17 17 17 23 23 23 23 17 17 17 17 20 20 20 20 22 22 22 22 26 26 26 26 25 25 25 25 27 27 27 27 29 29 29 29 27 27 27 27 30 30 30 30 32 32 32 32 32 32 30 30 30 30 33 33 33 33 33 33 3 11 5 14 2 10 2 10 13 26 13 26 6 32 6 32 15 25 15 25 4 17 4 17 7 33 7 33 14 19 34 14 19 34 14 19 34 15 21 15 21 15 21 18 24 18 24 18 24 2 8 2 8 2 8 17 23 17 23 17 23 1 3 1 3 1 3 17 20 17 20 27 35 27 35 8 26 8 26 29 36 29 36 15 22 15 22 1 5 1 5 14 22 14 22 9 25 9 25 4 9 4 9 30 38 30 38 27 37 27 37 25 39 25 39 30 40 30 40 21 39 21 39 29 41 29 41 42 43 44 42 43 44 26 41 26 41 45 46 47 45 46 47 177.3354 -5.6253 176.9426 -4.1296 -177.6097 2.2914 -1.298 178.6032 -0.8224 178.7658 -177.2666 2.3217 176.803 -2.9152 -7.3858 172.896 1.6126 -176.3937 -179.3929 2.6007 177.6775 -3.3344 -1.2664 177.7217 0.2909 -179.8231 179.1026 -1.0114 -41.4155 -162.6199 77.7368 83.2537 -37.9508 -157.5941 -163.2315 75.564 -44.0793 26.1922 -158.1262 -101.1073 74.5743 146.3596 -37.9588 119.047 -61.9351 -115.5503 63.4676 2.3035 -178.6786 55.9885 -123.9106 -65.9077 114.1932 177.1344 -2.7647 33.9445 -143.099 161.9484 -15.0951 -85.0132 97.9432 140.1599 -43.3529 12.606 -170.9068 -100.4067 76.0804 -1.9408 173.1911 -178.0136 -2.8817 -175.2134 4.2308 0.457 179.9012 -1.0622 179.3146 179.8128 0.1896 -179.2857 0.6132 -0.3535 179.5454 -8.2814 169.9138 167.913 -13.8917 12.2849 -169.0525 -164.2296 14.4331 -8.5715 172.7313 175.7911 -2.9061 -174.9206 3.3803 0.8857 179.1866 4.2743 -174.6139 -177.3798 3.7319 -179.4717 0.2926 0.0736 179.8379 176.5117 -3.0583 -1.302 179.128 1.5124 -179.2991 -177.9368 1.2517 0.2638 -179.6262 -179.6355 0.4745 -1.059 179.7494 178.5091 -0.6825 -0.1661 179.7452 -179.9303 -0.019 118.024 -2.2696 -123.5765 -62.2827 177.4237 56.1167 -0.0012 -179.9117 179.8883 -0.0222 120.2851 -0.4707 -121.3232 -59.5899 179.6544 58.8019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25651 NPrTT= 135156 LenC2= 21363 LenP2D= 66414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 358 RedAO= T EigKep= 3.15D-04 NBF= 358 NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00291 0.00577 0.00607 0.00830 0.00863 0.00948 0.00953 0.00972 0.00983 0.00985 0.00996 0.01020 0.01112 0.01142 0.01385 0.01411 0.01415 0.01528 0.01668 0.01733 0.01780 0.01862 0.02028 0.02032 0.02056 0.02060 0.02071 0.02086 0.02087 0.02128 0.02140 0.02159 0.02186 0.03030 0.03374 0.03670 0.04075 0.04769 0.04916 0.06023 0.07027 0.07303 0.07360 0.07407 0.07619 0.10088 0.11058 0.15147 0.15450 0.15883 0.15997 0.16000 0.16000 0.16000 0.16001 0.16008 0.16013 0.16024 0.16030 0.16072 0.16908 0.18457 0.19804 0.21804 0.21993 0.22228 0.22519 0.22716 0.23609 0.23999 0.24695 0.24829 0.24913 0.24948 0.24983 0.24989 0.24997 0.24998 0.25336 0.25410 0.26072 0.26929 0.27337 0.28175 0.28969 0.29484 0.29643 0.30138 0.30331 0.30617 0.32219 0.32856 0.33120 0.33125 0.33163 0.33287 0.33429 0.33485 0.33624 0.33801 0.34216 0.34363 0.34379 0.34596 0.34641 0.34867 0.34898 0.35065 0.35616 0.36604 0.37381 0.37941 0.38743 0.39242 0.39525 0.41192 0.41461 0.41972 0.43629 0.44124 0.45044 0.45394 0.45610 0.46479 0.46717 0.49014 0.54026 0.56602 0.60333 0.84034 1.01166 1.02377 1.04588 1.07464 1.08240 RFO step: Lambda=-5.90467527D-07. 1 2 0.00094824 0.00000083 0.00000045 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 D1 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-0.05078 -0.00007 3.11142 0.01238 -3.13072 3.13070 -0.01240 -0.77373 -2.93456 1.30734 1.41735 -0.74348 -2.78477 -2.87754 1.24482 -0.79647 0.49000 -2.76602 -1.75857 1.26859 2.54211 -0.71391 2.08121 -1.08488 -2.03313 1.08396 0.04879 -3.11730 0.93816 -2.19962 -1.12687 2.01853 3.08589 -0.05190 0.62624 -2.50639 2.89607 -0.23656 -1.42602 1.72453 2.49822 -0.68230 0.22365 -2.95687 -1.75770 1.34497 -0.04894 2.98342 -3.08577 -0.05342 -3.02496 0.11092 0.00269 3.13856 -0.02912 3.12206 3.13444 0.00243 -3.12568 0.01431 -0.01087 3.12912 -0.13111 2.96219 2.99897 -0.19091 0.16313 -3.00182 -2.96769 0.15054 -0.16630 3.01132 3.07224 -0.03333 -3.04631 0.06465 0.00177 3.11273 0.06373 -3.04644 -3.12237 0.05065 -3.12397 0.01230 0.00599 -3.14093 3.07998 -0.05305 -0.02236 3.12780 0.03762 -3.12500 -3.09831 0.02225 0.01084 -3.13273 -3.12916 0.01045 -0.02718 3.13531 3.10582 -0.01486 -0.00598 3.13547 3.14099 -0.00075 2.11506 0.00981 -2.10373 -1.01799 -3.12324 1.04640 -0.00242 3.13932 3.14115 -0.00029 2.11873 0.00865 -2.10050 -1.02128 -3.13136 1.04267 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000182 0.000036 0.005854 0.000948 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.426779e-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 1 1 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 14 14 15 15 17 18 20 21 21 24 24 25 25 26 26 27 28 29 29 30 31 32 32 32 33 33 33 19 23 16 19 22 23 28 31 16 18 28 20 22 31 11 12 13 16 14 19 34 15 21 18 24 17 23 17 20 22 26 25 27 35 29 36 27 37 30 38 39 32 30 40 41 33 42 43 44 45 46 47 1.4318 1.4836 1.2513 1.2336 1.2481 1.2311 1.2568 1.2586 1.4247 1.449 1.4415 1.4427 1.4629 1.4359 1.5639 1.5449 1.5224 1.5589 1.5161 1.53 1.1175 1.408 1.4124 1.4178 1.4045 1.3709 1.4772 1.4461 1.4175 1.5067 1.4082 1.4055 1.4185 1.095 1.4158 1.0953 1.4232 1.0895 1.4167 1.0895 1.0954 1.5124 1.4142 1.0947 1.0953 1.5123 1.1037 1.1 1.1032 1.1034 1.0999 1.1034 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 16 16 18 20 20 22 11 11 11 12 12 13 10 10 10 14 14 19 10 10 15 10 10 18 11 11 17 12 12 17 2 2 8 14 14 15 8 8 13 1 1 3 9 9 15 12 12 27 4 4 9 1 1 5 13 13 29 20 20 27 18 18 30 21 21 25 6 6 8 24 24 30 26 26 29 7 7 9 28 28 28 42 42 43 31 31 31 45 45 46 1 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 23 18 28 28 22 31 31 12 13 16 13 16 16 14 19 34 19 34 34 15 21 21 18 24 24 17 23 23 17 20 20 8 10 10 15 22 22 13 26 26 3 11 11 15 25 25 27 35 35 9 17 17 5 14 14 29 36 36 27 37 37 30 38 38 25 39 39 8 32 32 30 40 40 29 41 41 9 33 33 42 43 44 43 44 44 45 46 47 46 47 47 110.6044 109.7075 125.9444 124.2652 109.7971 123.5833 126.6086 108.2663 116.4645 107.0175 110.7642 111.6888 102.5151 117.0321 116.5798 104.7253 103.8719 107.7667 106.1767 117.4414 125.2856 116.968 109.8332 129.5135 120.6391 118.0142 109.2914 132.692 126.3777 123.4273 109.9489 127.4327 124.2416 108.3244 118.2733 134.5187 107.1638 109.5318 129.0713 121.3941 122.5687 108.2563 129.136 107.9842 132.0593 119.9259 119.7287 120.6686 119.6018 125.8851 129.0733 105.0201 120.3548 106.0913 133.5389 118.751 120.8791 120.3699 116.7824 121.4706 121.7451 117.4853 120.8704 121.6436 123.0554 118.7747 118.1593 119.214 122.8836 117.9007 120.1172 119.9152 119.9675 121.6095 118.7914 119.5991 118.8176 123.0688 118.1135 111.2387 107.4025 111.9025 110.1538 105.9398 110.2336 111.6387 107.4847 111.5981 110.1467 105.8716 110.1268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 23 23 19 19 18 18 28 28 16 16 28 28 16 16 18 18 22 22 31 31 20 20 31 31 20 20 22 22 12 12 12 13 13 13 16 16 16 11 11 13 13 16 16 11 11 12 12 16 16 11 11 12 12 13 13 10 10 19 19 34 34 10 10 14 14 34 34 10 10 21 21 10 10 15 15 10 10 24 24 10 10 18 18 11 11 23 23 11 11 17 17 12 12 20 20 12 12 17 17 14 14 15 15 8 8 13 13 9 9 15 15 12 12 35 35 13 13 36 36 20 20 37 37 18 18 38 38 6 6 6 8 8 8 24 24 40 40 7 7 7 9 9 1 1 1 1 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 28 28 29 29 29 29 31 31 31 31 31 19 19 23 23 16 16 16 16 18 18 18 18 28 28 28 28 20 20 20 20 22 22 22 22 31 31 31 31 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 14 14 14 14 14 14 19 19 19 19 19 19 15 15 15 15 21 21 21 21 18 18 18 18 24 24 24 24 17 17 17 17 23 23 23 23 17 17 17 17 20 20 20 20 22 22 22 22 26 26 26 26 25 25 25 25 27 27 27 27 29 29 29 29 27 27 27 27 30 30 30 30 32 32 32 32 32 32 30 30 30 30 33 33 33 33 33 3 11 5 14 2 10 2 10 13 26 13 26 6 32 6 32 15 25 15 25 4 17 4 17 7 33 7 33 14 19 34 14 19 34 14 19 34 15 21 15 21 15 21 18 24 18 24 18 24 2 8 2 8 2 8 17 23 17 23 17 23 1 3 1 3 1 3 17 20 17 20 27 35 27 35 8 26 8 26 29 36 29 36 15 22 15 22 1 5 1 5 14 22 14 22 9 25 9 25 4 9 4 9 30 38 30 38 27 37 27 37 25 39 25 39 30 40 30 40 21 39 21 39 29 41 29 41 42 43 44 42 43 44 26 41 26 41 45 46 47 45 46 174.4305 -7.6501 -179.7853 -1.0117 -177.5075 2.0819 -0.7171 178.8722 -0.3032 179.0894 -177.159 2.2335 177.4366 -3.0154 -6.2202 173.3278 1.7823 -176.1415 -179.3533 2.7228 178.7233 -2.8414 -0.0981 178.3373 0.7065 -179.3675 179.3753 -0.6987 -44.2845 -168.0811 74.9442 81.2607 -42.5359 -159.5106 -164.8164 71.3871 -45.5876 28.0439 -158.5122 -100.7878 72.6562 145.6214 -40.9346 119.1936 -62.1933 -116.5299 62.0832 2.7461 -178.6409 53.6631 -125.9425 -64.6629 115.7315 176.7103 -2.8953 35.8499 -143.6576 165.8969 -13.6105 -81.7401 98.7524 143.1621 -39.0985 12.8444 -169.4162 -100.6653 77.0741 -2.7935 170.9234 -176.7912 -3.0743 -173.307 6.3554 0.1649 179.8273 -1.6639 178.8886 179.5797 0.1322 -179.0969 0.8138 -0.6133 179.2974 -7.5108 169.7144 171.8567 -10.9181 9.409 -172.0509 -169.9994 8.5407 -9.5202 172.5501 176.0559 -1.8737 -174.5137 3.7078 0.1076 178.3291 3.764 -174.6031 -178.7935 2.8394 -178.9895 0.7091 0.3398 -179.9616 176.4495 -3.0653 -1.2719 179.2133 2.1572 -179.0482 -177.5089 1.2857 0.6192 -179.4971 -179.292 0.5917 -1.5693 179.629 177.944 -0.8576 -0.3312 179.6501 179.9726 -0.046 121.1064 0.4963 -120.6113 -58.4238 -179.034 59.8585 -0.1474 179.8713 179.9689 -0.0123 121.3746 0.4805 -120.3645 -58.548 -179.4421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 428.2659999999997 AuxInfo=1/0/N:33,32,29,30,27,24,21,26,25,31,28,13,12,18,20,15,17,14,11,22,23,19,16,10,9,8,7,6,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,27.1,28.1,29.1,30.1,31.1,32.1/rA:47OO1O1O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s10;s11;s12;s2s8s10;s14s15;s8s13;s1s3s11;s9s15;s12;s4s9s17;s1s5s14;s13;s20;s18;s21s25;s6s8;s24;s26s29;s7s9;s28;s31;s11;s21;s24;s25;s26;s27;s29;s30;s32;s32;s32;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.082526 0.000000 2.251990 3.863332 0.000000 4.976435 7.205632 6.737924 0.000000 2.252641 6.562228 4.476983 3.339657 0.000000 7.044166 4.188852 5.063615 10.042552 8.987810 0.000000 8.242318 8.016989 9.266926 4.193437 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1.448958 6.803049 2.406772 3.585011 3.477816 1.417826 4.672256 4.629722 2.349783 5.134899 0.000000 1.431770 3.684571 1.233564 5.566324 3.547082 5.734372 8.265073 3.811346 6.023885 2.632105 1.530028 3.926931 3.090039 2.398275 4.225710 3.179291 3.680057 3.764079 0.000000 5.964768 5.355151 6.606678 3.579020 5.538519 8.140457 2.842350 5.976794 1.442722 3.859830 4.176532 2.488163 4.617139 3.618682 1.417539 5.012846 2.345100 5.781953 5.621304 0.000000 6.164507 3.544708 5.733959 5.971288 6.790445 5.658573 5.323483 3.758493 4.243922 2.627307 3.853473 1.412411 3.284854 4.340320 2.404402 3.087053 3.783284 3.861357 5.203919 2.831200 0.000000 4.800942 6.200465 6.241335 1.248137 3.582147 9.135814 3.698913 6.859253 1.462922 4.446764 3.953558 3.744887 5.139277 2.654389 2.376415 5.835169 1.506684 6.513684 5.048513 2.377237 4.733263 0.000000 1.483553 5.353216 3.568761 3.522304 1.231096 7.894022 7.079691 5.784731 4.762776 3.792605 2.441379 4.376228 4.320057 1.477197 3.858360 4.929299 2.609140 5.480194 2.397060 4.952532 5.786361 3.435071 0.000000 4.320906 4.974042 4.091441 5.740194 5.225963 5.294801 7.174311 3.671412 5.381251 2.647831 3.377728 3.252502 1.404469 3.631031 3.721907 3.790859 3.865406 2.452021 3.701826 4.725807 4.018597 4.953935 4.328184 0.000000 7.129431 5.617349 7.442480 4.927100 6.907913 8.129153 2.889886 6.156633 2.602662 4.430588 5.110938 2.895737 5.098599 4.842596 2.443955 5.318931 3.669508 6.044869 6.591425 1.405543 2.497971 3.760719 6.244496 5.307726 0.000000 5.884051 4.898152 4.415776 8.436487 7.523380 2.865972 9.446616 2.579643 7.827521 3.749084 4.845681 4.708860 2.464415 5.800867 5.788465 3.723128 6.253274 1.408189 4.800941 6.845099 4.950454 7.546547 6.460011 2.867150 7.037603 0.000000 7.173330 4.797946 7.028239 5.950064 7.411125 6.963977 4.296261 5.164409 3.815508 3.904259 4.935292 2.448293 4.513278 5.088672 2.754468 4.477927 4.187964 5.185694 6.374053 2.409079 1.418509 4.716554 6.554865 4.976307 1.423168 6.163092 0.000000 6.323643 3.036417 4.265766 9.269218 8.282709 1.256849 10.047367 1.441548 8.459544 3.824753 4.822216 4.813021 3.723289 6.253246 6.153609 2.553218 6.802894 2.555301 4.908167 7.284447 4.852881 8.262415 7.061703 4.973800 7.331511 3.149989 6.206414 0.000000 5.316778 6.001408 4.861536 6.942562 6.304105 5.288604 8.254659 4.240472 6.615641 3.893955 4.679008 4.534499 2.426904 4.981012 5.078484 4.760183 5.243304 2.808144 4.733777 5.968899 5.069210 6.232693 5.494348 1.415786 6.409021 2.471217 5.984348 5.303299 0.000000 6.004950 5.959673 4.991332 8.183260 7.356276 4.255733 9.308942 3.811052 7.720296 4.306358 5.267850 5.116505 2.800978 5.900404 5.948416 4.722377 6.270246 2.414809 5.189751 6.900517 5.450751 7.398563 6.438291 2.452272 7.176096 1.416655 6.497601 4.551872 1.414185 0.000000 7.358470 7.733169 8.572376 3.054071 6.106239 10.630273 1.258639 8.446289 1.435853 6.199804 6.147468 4.976168 6.852427 5.097444 3.691580 7.454599 3.760515 8.132772 7.439597 2.536702 5.325456 2.589809 6.022395 6.631306 3.182639 9.099697 4.581755 9.788312 7.774740 8.915985 0.000000 6.827524 2.819033 4.758465 9.808615 8.806177 2.435364 10.526819 2.530952 8.979937 4.518729 5.285705 5.396108 4.846442 6.778894 6.695660 2.991871 7.347853 3.897597 5.411606 7.799888 5.395306 8.802740 7.583813 6.196076 7.817132 4.648371 6.686655 1.512375 6.697339 6.037604 10.292339 0.000000 7.726692 8.849368 9.266337 2.839256 6.064560 11.815035 2.438944 9.588380 2.528872 7.244840 6.939450 6.190922 7.859849 5.674756 4.820213 8.573839 4.478654 9.211232 8.071434 3.887412 6.715116 3.025137 6.283224 7.504933 4.684023 10.149215 6.068021 10.968287 8.616213 9.857282 1.512303 11.479715 0.000000 2.963851 2.494885 2.910678 5.063996 4.134311 6.038767 7.022134 3.815098 4.955171 2.140787 1.117497 2.817043 3.488208 2.140376 3.080653 2.538596 2.912374 4.241598 2.131311 4.382184 4.004257 4.291834 3.004573 4.411518 5.239756 5.588291 5.037116 4.933270 5.709054 6.187118 6.339355 5.071498 7.153797 0.000000 6.611488 3.309640 5.786588 6.997568 7.536465 4.825740 6.348925 3.208868 5.337224 2.883664 4.297705 2.184432 3.341255 5.064897 3.411035 2.838093 4.712290 3.493209 5.482779 3.925426 1.095019 5.771731 6.452859 4.259324 3.475985 4.502123 2.178485 4.085501 5.117673 5.208686 6.408644 4.634302 7.807122 4.414011 0.000000 4.122781 5.421208 4.483337 4.764762 4.531516 6.321019 6.427421 4.520797 4.574524 2.944622 3.343044 3.236432 2.179728 3.121307 3.266701 4.349783 3.172086 3.449169 3.812992 4.155566 4.153906 4.062314 3.788292 1.095297 4.928561 3.962409 4.897841 5.895137 2.184522 3.446596 5.782248 7.011897 6.541899 4.398772 4.650272 0.000000 8.109031 6.639044 8.518973 5.359952 7.691440 9.106109 2.299395 7.200874 2.944735 5.518768 6.160686 3.985151 6.137269 5.782615 3.441892 6.386597 4.527099 7.070652 7.641030 2.182118 3.485326 4.314174 7.134147 6.249732 1.089548 8.001602 2.200955 8.338195 7.280873 8.075207 3.006217 8.800437 4.496933 6.262765 4.372462 5.812082 0.000000 6.705981 5.286490 4.982907 9.485517 8.486458 2.227588 10.384721 2.886740 8.821045 4.582932 5.686452 5.553505 3.453126 6.760226 6.725876 4.233996 7.249461 2.178169 5.556940 7.773791 5.651429 8.575304 7.399612 3.956630 7.867308 1.089500 6.874408 2.925611 3.463368 2.193948 10.090537 4.413033 11.180786 6.320736 5.033131 5.051884 8.818191 0.000000 8.207143 5.402263 7.903059 6.972174 8.505515 7.221726 4.798666 5.680846 4.741432 4.790209 5.928233 3.432671 5.293705 6.169589 3.849696 5.143671 5.282412 5.766764 7.337363 3.398970 2.169755 5.753290 7.637574 5.776790 2.167151 6.632319 1.095354 6.548578 6.640509 7.015204 5.311460 6.979338 6.821738 5.984190 2.486788 5.794047 2.513694 7.229579 0.000000 5.828543 7.031217 5.682876 7.053659 6.521734 6.314022 8.424407 5.334025 6.873515 4.811869 5.456649 5.313391 3.421735 5.509977 5.647322 5.801549 5.686986 3.902767 5.472814 6.396541 5.853965 6.472783 5.884972 2.179144 6.875502 3.457189 6.609582 6.386976 1.094690 2.178265 7.919502 7.789657 8.638409 6.531263 5.998801 2.515510 7.657553 4.362670 7.260605 0.000000 6.912234 6.971027 5.880652 9.109210 8.245169 4.737586 10.186064 4.728421 8.676805 5.400093 6.337607 6.180222 3.896214 6.934276 6.992065 5.749270 7.299632 3.407235 6.162945 7.883701 6.433996 8.368789 7.388056 3.441578 8.107724 2.168192 7.419397 5.264765 2.174761 1.095254 9.820520 6.771425 10.733449 7.263318 6.137968 4.347879 8.957950 2.515949 7.861056 2.501973 0.000000 6.218718 2.580693 4.146928 9.516212 8.264316 3.166365 10.609218 2.828424 8.917058 4.456133 4.897513 5.477240 4.952922 6.407855 6.657775 2.962094 7.123981 4.184526 4.855593 7.849568 5.721959 8.594085 7.068958 6.308851 8.037901 5.058321 7.040831 2.171322 6.921552 6.385045 10.266208 1.103655 11.361370 4.571660 5.129068 7.043907 9.053780 4.942380 7.462593 8.001814 7.172163 0.000000 7.770901 3.905163 5.600256 10.898287 9.822553 2.523763 11.553533 3.424694 10.053211 5.571098 6.348400 6.445721 5.762106 7.847935 7.767853 4.067744 8.434979 4.668727 6.368138 8.848715 6.355444 9.892306 8.605151 7.061802 8.800398 5.176725 7.611544 2.119497 7.412624 6.591158 11.354669 1.099960 12.560337 6.147673 5.512230 7.940221 9.758976 4.719764 7.810692 8.491472 7.196608 1.806792 0.000000 7.145502 2.514984 5.293251 9.610501 8.937351 3.170890 9.961092 2.848342 8.575058 4.480489 5.327296 5.065524 5.033546 6.759056 6.358913 2.953264 7.156463 4.260890 5.739453 7.336933 4.876285 8.545585 7.718296 6.414115 7.225647 5.158412 6.058036 2.179216 7.047641 6.508833 9.821652 1.103169 11.068224 4.982925 4.092327 7.144301 8.155677 5.031957 6.265517 8.138715 7.304664 1.761750 1.807271 0.000000 7.431922 8.748707 9.088961 2.567076 5.662468 11.983271 3.175208 9.698425 2.835216 7.310872 6.795436 6.362489 8.070041 5.494676 4.965626 8.585979 4.428103 9.426184 7.870696 4.218988 7.017445 2.982556 5.971880 7.822574 5.157359 10.449471 6.491765 11.064182 9.016088 10.239857 2.176060 11.470336 1.103409 6.894103 8.109770 6.868882 5.085606 11.475454 7.306016 9.103333 11.162014 11.252713 12.564386 11.065499 0.000000 8.825907 9.756796 10.336700 3.925479 7.144375 12.707258 2.529569 10.509829 3.421825 8.208865 7.981883 7.064936 8.809498 6.753204 5.735159 9.505574 5.526049 10.136913 9.149273 4.654430 7.442446 4.102193 7.382958 8.438497 5.214386 11.049946 6.634124 11.871631 9.503044 10.738157 2.120479 12.371194 1.099919 8.166405 8.521917 7.487009 4.805320 12.070675 7.263955 9.486663 11.586620 12.294233 13.442439 11.906884 1.806479 0.000000 7.449704 9.084811 9.100405 2.565508 5.672652 11.795912 3.169596 9.602161 2.842577 7.252064 6.910308 6.340030 7.690324 5.554576 4.977188 8.680961 4.455643 9.077703 7.907110 4.218736 6.975178 2.989126 6.002000 7.158511 5.131628 9.916081 6.453194 11.018433 8.177959 9.488053 2.175558 11.645294 1.103413 7.277297 8.052911 6.129424 5.054565 10.977302 7.259033 8.082671 10.309763 11.519790 12.722062 11.328043 1.760957 1.806262 0.000000 0.2267474 0.0997027 0.0866112 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= 345 345 345 346 346 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25651 NPrTT= 135156 LenC2= 21291 LenP2D= 66049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 358 RedAO= T EigKep= 3.48D-04 NBF= 358 NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358 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= 345 345 345 346 346 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1556.36122851097 -1556.40808381773 -0.046855306759 -1555.65020931794 0.757874499796 -1554.64041513538 1.009794182559 -1556.84796042079 -2.207545285408 -1556.31603949120 0.531920929590 -1556.99490377631 -0.678864285119 -1556.92126605726 0.073637719055 -1557.11451716170 -0.193251104443 -1557.12252919038 -0.008012028678 -1557.12283495422 -0.000305763838 -1557.12290131239 -0.000066358173 -1557.12291105670 -0.000009744312 -1557.12307137932 -0.000160322616 -1557.12308746290 -0.000016083579 -1557.12307775934 0.000009703554 -1557.12308945036 -0.000011691014 -1557.12308983139 -0.000000381036 -1557.12308983643 -0.000000005039 -1557.12308983670 -0.000000000266 -1557.12308983686 -0.000000000164 -1557.12308983684 0.000000000023 -1557.12308984 22 1.551719623936e+03 -1.039343089405e+04 3.905314126187e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 407432 IEndB= 407432 NGot= 402653184 MDV= 402390915 LenX= 402390915 LenY= 402262310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.66037625e-01 1.88001937e+00 -1.50607418e-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 8 8 8 8 8 8 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008992606 -0.010982439 -0.000537179 0.010202970 0.006503599 0.071960553 -0.074207998 -0.001613654 0.003882691 0.045172512 -0.064809635 -0.009201261 0.063308710 -0.044970835 -0.012814340 -0.054421983 0.010932995 -0.045888253 0.012527212 0.071326128 -0.000608465 0.007357937 -0.004322529 -0.005864973 -0.009781053 0.004105683 0.002513971 -0.013826343 0.001087492 0.000563443 0.005962580 0.002437738 0.011095351 0.002276030 -0.002901743 0.005683123 -0.013470696 0.005166853 0.008313618 -0.018243225 -0.027254682 0.004854614 0.012914680 -0.005739564 0.001738398 -0.011065929 -0.007409762 -0.067188316 0.019746708 0.036513909 -0.005809302 0.007476481 0.001512336 0.014583942 0.055324415 0.007317283 0.001393938 0.004774407 -0.016720022 -0.000946665 -0.009718809 0.001529213 -0.000250936 -0.039743109 0.053745283 0.007042031 -0.036592418 0.044346379 0.010939787 0.007146624 -0.002649346 -0.003818298 0.014525864 0.011508255 -0.002137880 -0.016224586 0.003900659 -0.003775165 -0.004036184 0.010912349 0.000556841 0.055001801 -0.010382149 0.034267186 0.007896967 -0.004287631 -0.009649119 -0.006867376 0.000361609 -0.007256366 -0.021935694 -0.062509320 0.001948402 -0.006997488 0.003981596 0.022507111 0.020880636 -0.012381117 -0.003804065 -0.001532164 -0.000994945 -0.010580923 -0.003594955 0.001574258 0.000341333 0.004145774 -0.000978279 -0.000932984 -0.002664882 -0.001583015 0.000192372 0.003539623 -0.000786123 -0.000136383 -0.000084031 0.001024719 0.000053754 0.001245138 -0.000953519 -0.003410612 -0.001116881 -0.000054540 -0.002028995 0.001621428 -0.000418281 -0.001854820 -0.000990523 -0.000348525 -0.005413554 0.000505117 -0.001114726 -0.002293189 -0.002447258 0.000623361 0.000045864 -0.002883730 0.004635135 0.000610369 -0.002113693 0.001119548 0.001113348 0.074207998 0.021580751 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1557.15325009767 -1557.15326902098 -0.000018923305 -1557.15326811764 0.000000903337 -1557.15326920080 -0.000001083157 -1557.15326924891 -0.000000048114 -1557.15326926283 -0.000000013918 -1557.15326926397 -0.000000001145 -1557.15326926414 -0.000000000165 -1557.15326926413 0.000000000008 -1557.15326926 9 1.550087544168e+03 -1.033307282164e+04 3.876052657512e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 407432 IEndB= 407432 NGot= 402653184 MDV= 402390915 LenX= 402390915 LenY= 402262310 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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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.845462 -18.807352 -18.805531 -18.803454 -18.797026 -18.781348 -18.779173 -14.097077 -14.094417 -10.070743 -10.070525 -10.064786 -10.055198 -10.048581 -10.045426 -9.996312 -9.992295 -9.990766 -9.987584 -9.983812 -9.981654 -9.973186 -9.959054 -9.952174 -9.950245 -9.947894 -9.946056 -9.938826 -9.932578 -9.931606 -9.930264 -9.918548 -9.915496 -1.054857 -1.017499 -1.014996 -1.012744 -0.993509 -0.990455 -0.972422 -0.922790 -0.916302 -0.851994 -0.810000 -0.806633 -0.781693 -0.751030 -0.729049 -0.717936 -0.705811 -0.693583 -0.684840 -0.674131 -0.665881 -0.639006 -0.620579 -0.597927 -0.587610 -0.586278 -0.570837 -0.552530 -0.544217 -0.526539 -0.519318 -0.497991 -0.495889 -0.481687 -0.470538 -0.461850 -0.460086 -0.457825 -0.452821 -0.449469 -0.437850 -0.436806 -0.433650 -0.428204 -0.421303 -0.416219 -0.412883 -0.411143 -0.407247 -0.404942 -0.399342 -0.395366 -0.390495 -0.386530 -0.385785 -0.381487 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1.266228 1.297440 1.312779 1.318962 1.343545 1.384207 1.422297 1.431562 1.456562 1.473279 1.530139 1.621387 1.624506 1.635133 1.678316 1.689797 1.715552 1.784213 22.229509 22.370075 22.383028 22.387740 22.416590 22.446311 22.490755 22.496765 22.531709 22.560563 22.567837 22.572975 22.595795 22.602774 22.605536 22.628739 22.649631 22.662310 22.682643 22.708630 22.717439 22.741244 22.769117 22.802933 31.468942 31.490858 41.462632 41.502523 41.506644 41.509297 41.511958 41.526403 41.556777 29.114781 29.116116 29.116189 29.116079 29.116040 29.116868 29.116772 22.044477 22.043731 15.955209 15.955827 15.955110 15.954838 15.958257 15.958079 15.953175 15.954995 15.951388 15.950606 15.953682 15.953824 15.952857 15.948250 15.955572 15.951298 15.953894 15.954170 15.954104 15.955538 15.955709 15.954024 15.954325 15.954289 2.456076 2.460957 2.504315 2.616621 2.591177 2.603982 2.819755 2.077946 2.138633 1.621882 1.605993 1.617089 1.625804 1.656398 1.657789 1.641573 1.671897 1.633901 1.652105 1.720859 1.760619 1.617155 1.836872 1.679061 1.672042 1.737963 1.655822 1.668141 1.662359 1.438514 1.487479 1.359481 1.376285 1.720161 1.375453 1.428447 1.306113 1.631925 1.522549 1.671443 1.896828 1.586224 1.550265 1.626511 1.602803 1.799217 1.515689 1.634629 1.973852 2.039214 1.588315 1.763420 1.962015 1.899084 1.449407 1.598271 1.546329 1.514195 1.540457 1.399822 1.605440 2.066758 1.484681 1.428077 1.529941 1.452590 1.500508 1.465609 1.680011 2.397568 1.832041 2.311187 2.285388 2.010247 1.817903 2.454833 1.412165 2.135685 1.982077 2.357556 1.564249 1.847697 2.163245 2.031749 2.185009 1.612052 1.762418 1.616971 1.897364 2.065154 2.026973 2.159575 2.645148 1.720646 1.871123 1.838182 1.813483 1.815936 1.803150 1.789256 1.683760 1.674839 1.536843 1.782331 1.864257 1.604297 1.975119 1.559177 1.594430 1.499428 1.501142 1.852378 1.818414 1.477484 1.968748 1.668060 1.453137 1.163059 1.782133 1.697046 1.741298 1.562797 1.571219 1.861111 1.793739 1.528642 1.531830 1.399750 1.454943 1.332847 1.421436 1.607242 1.672189 1.693990 1.626279 1.710447 1.901346 1.616669 1.687927 1.481448 1.865499 1.547086 1.750980 1.483089 1.775039 1.714698 1.656843 1.685040 1.720537 1.451395 1.725736 1.463552 1.859646 1.868018 1.854130 1.762420 1.583611 1.716127 1.734358 1.782575 1.695755 1.656998 1.950102 1.798577 1.844202 2.122433 1.684610 2.408989 1.865053 2.242694 1.998264 1.860885 1.752177 2.070720 1.848328 2.000985 2.186777 2.469191 2.375316 2.125895 2.315524 2.473216 2.486492 2.579082 2.486006 2.589482 2.746835 2.195851 2.340844 2.211459 2.222305 1.934552 2.165906 2.544992 2.067379 1.983470 1.903927 2.116259 2.074241 2.179328 2.333832 2.329336 2.362925 2.874234 3.015509 2.377829 2.559112 2.603629 2.443376 2.313749 2.545611 2.416146 2.232892 2.421818 2.413270 2.808858 2.502733 2.725873 2.428540 2.503753 2.558209 2.592237 2.478386 2.538799 2.498018 2.316183 2.570308 2.468849 2.551595 2.522216 2.451525 2.386663 2.443661 2.567499 2.617484 2.587004 2.681876 2.904441 2.973386 2.691906 2.788132 2.809244 2.701611 2.807707 2.792188 2.791179 2.825392 2.910673 2.871550 2.848377 2.886193 2.848383 2.875676 2.881846 2.875697 2.902410 2.907706 2.550866 3.041512 2.945877 2.856134 2.864017 2.785099 2.797810 3.022744 3.018637 3.101577 2.865959 2.936249 2.950109 2.875560 3.173657 3.038200 3.006828 2.896781 2.965093 2.918951 2.973584 3.225998 3.163627 3.214023 3.862950 3.290436 3.310006 3.985907 5.099294 5.061839 5.039307 5.206572 5.261243 5.209069 5.350237 57.409369 57.405926 57.404609 57.404207 57.397835 57.408727 57.404371 57.403930 57.404547 57.405950 57.403806 57.410536 57.404461 57.387903 57.386832 57.404376 57.400596 57.409255 57.404161 57.401538 57.392770 57.399030 57.392329 57.396356 80.072698 80.072121 105.848989 105.842095 105.845189 105.845440 105.841747 105.841504 105.838626 1.550087544168D+03 PT14387.400S 2018-03-28T03:34:03.000+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 O O O O O O 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 C H H H H H H H H H H H H H H -0.198149 -0.142943 -0.114298 -0.116275 -0.097850 -0.188276 -0.191974 -0.285232 -0.325701 -0.067999 -0.502703 0.560572 0.275381 0.134561 -0.211255 0.051243 0.028621 0.209565 0.195087 0.283766 -0.421061 0.063860 0.086399 -0.387622 -0.340772 -0.308635 -0.191600 0.248828 -0.247305 -0.219904 0.250043 -0.781418 -0.778966 0.327583 0.247128 0.247101 0.308734 0.308798 0.236651 0.237563 0.238408 0.267288 0.256517 0.266177 0.265298 0.256969 0.267797 0.00000 -18.78135 -18.77917 -14.09708 -14.09442 -10.07074 -10.07053 -10.06479 -10.05520 -10.04858 -10.04543 -9.99631 -9.99230 -9.99077 -9.98758 -9.98381 -9.98165 -9.97319 -9.95905 -9.95217 -9.95024 -9.94789 -9.94606 -9.93883 -9.93258 -9.93161 -9.93026 -9.91855 -9.91550 -1.05486 -1.01750 -1.01500 -1.01274 -0.99351 -0.99045 -0.97242 -0.92279 -0.91630 -0.85199 -0.81000 -0.80663 -0.78169 -0.75103 -0.72905 -0.71794 -0.70581 -0.69358 -0.68484 -0.67413 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13254 0.85906 0.96721 0.89870 1.00719 1.17198 1.19705 0.18194 0.33613 0.45808 1.13252 0.85910 0.97738 0.86116 1.29929 1.02882 1.04813 0.40938 0.36256 0.19887 1.13256 0.85907 0.98383 0.85405 1.06184 1.30042 1.00502 0.18898 0.42312 0.34647 1.13256 0.85906 0.98262 0.86529 1.22404 1.15475 0.98414 0.32005 0.27940 0.34332 1.13259 0.85902 0.98848 0.85559 1.15956 1.20899 0.98786 0.28672 0.30741 0.33175 1.13253 0.85916 0.97601 0.86621 1.15680 0.99991 1.21742 0.31982 0.36979 0.33016 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0.09042 0.03144 0.14967 1.17417 0.81429 0.72691 0.72577 0.95705 0.94024 0.85224 0.20855 0.21986 0.13168 1.17416 0.81429 0.72682 0.72596 0.88420 0.92720 0.93822 0.17416 0.16619 0.21717 0.49299 0.17069 0.51388 0.24034 0.51512 0.24105 0.50511 0.18026 0.50566 0.18081 0.51331 0.24994 0.51445 0.24864 0.51422 0.24883 0.50015 0.23180 0.50546 0.23863 0.50085 0.23967 0.50048 0.23625 0.50530 0.23765 0.50045 0.23654 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 O O O O O O 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 C H H H H H H H H H H H H H H -0.209887 -0.177214 -0.155356 -0.145242 -0.117974 -0.227808 -0.232984 -0.250677 -0.296282 -0.071501 -0.476720 0.533830 0.276252 0.144700 -0.178389 0.065391 0.057238 0.205819 0.208415 0.286960 -0.416782 0.063050 0.088895 -0.385329 -0.338239 -0.305163 -0.189300 0.236023 -0.243988 -0.214877 0.234779 -0.750755 -0.748372 0.336320 0.245778 0.243835 0.314636 0.313527 0.236757 0.236907 0.236957 0.268050 0.255905 0.259481 0.263274 0.257056 0.263004 0.00000 2.93085833e-01 2.01859077e+00 -4.15111908e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7449 5.1307 -1.0551 5.2908 -201.5712 -212.4990 -176.4598 -3.5983 -0.1518 2.8345 -4.7279 -15.6557 20.3836 -3.5983 -0.1518 2.8345 107.3225 165.6505 -48.6377 -46.0154 -9.4774 17.5042 -25.3716 -17.5876 13.5906 -13.3184 -11217.5716 -4115.0110 -1941.5324 -212.6729 -110.6657 -43.6067 35.2681 158.9725 2.8881 -2919.3588 -1942.1586 -993.0623 64.6048 11.5709 -56.5358 0 -1557.1532693 7.111E-9 7.06E-5 -3.5150601,-11.6396212,15.1546813,-2.6752372,-0.1128388,2.1073887 C01 [X(C24H14N2O7)] 0.2930858 2.0185908 -0.4151119 @ 0.000156818 0.000009400 0.000000943 -0.000037416 0.000083876 0.000176206 -0.000039798 -0.000025576 0.000003924 0.000135357 -0.000052858 0.000046686 0.000141780 -0.000113395 -0.000013954 0.000071024 0.000016633 0.000040340 -0.000029346 -0.000100683 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0.000049085 0.000106605 0.000033271 0.000009740 -0.000005952 -0.000034559 0.000011926 0.000018196 -0.000005993 0.000019289 -0.000006827 -0.000012734 -0.000005942 -0.000012790 0.000000365 0.000008701 -0.000014170 -0.000019333 0.000001518 0.000011446 0.000004106 -0.000003793 0.000003043 0.000015965 0.000011592 -0.000009786 0.000026812 -0.000000669 -0.000014149 0.000002864 0.000015820 -0.000010100 -0.000009214 0.000001913 -0.000000803 -0.000021648 -0.000011254 0.000004968 -0.000006951 0.000005674 0.000004911 428.2659999999997 AuxInfo=1/0/N:33,32,29,30,27,24,21,26,25,31,28,13,12,18,20,15,17,14,11,22,23,19,16,10,9,8,7,6,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,27.1,28.1,29.1,30.1,31.1,32.1/rA:47OO1O1O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s10;s11;s12;s2s8s10;s14s15;s8s13;s1s3s11;s9s15;s12;s4s9s17;s1s5s14;s13;s20;s18;s21s25;s6s8;s24;s26s29;s7s9;s28;s31;s11;s21;s24;s25;s26;s27;s29;s30;s32;s32;s32;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000286145 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C24H14N2O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 428.2659999999997 0 1 AuxInfo=1/0/N:33,32,29,30,27,24,21,26,25,31,28,13,12,18,20,15,17,14,11,22,23,19,16,10,9,8,7,6,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,27.1,28.1,29.1,30.1,31.1,32.1/rA:47OO1O1O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s10;s11;s12;s2s8s10;s14s15;s8s13;s1s3s11;s9s15;s12;s4s9s17;s1s5s14;s13;s20;s18;s21s25;s6s8;s24;s26s29;s7s9;s28;s31;s11;s21;s24;s25;s26;s27;s29;s30;s32;s32;s32;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8462.inp" -scrdir="/scratch/" chk=000286145-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000286145 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 16 16 16 16 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000306 0.000072 0.022264 0.004479 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.207203e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3349.7794196756 358 848 358 114 114 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 428.2659999999997 AuxInfo=1/0/N:33,32,29,30,27,24,21,26,25,31,28,13,12,18,20,15,17,14,11,22,23,19,16,10,9,8,7,6,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,27.1,28.1,29.1,30.1,31.1,32.1/rA:47OO1O1O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s10;s11;s12;s2s8s10;s14s15;s8s13;s1s3s11;s9s15;s12;s4s9s17;s1s5s14;s13;s20;s18;s21s25;s6s8;s24;s26s29;s7s9;s28;s31;s11;s21;s24;s25;s26;s27;s29;s30;s32;s32;s32;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.989624 0.000000 2.339477 3.678254 0.000000 4.997604 7.199596 6.792109 0.000000 2.358489 6.546838 4.649082 3.226698 0.000000 7.096211 4.278968 4.993709 10.130024 9.088672 0.000000 8.342778 8.077025 9.335098 4.297877 7.271325 10.861060 0.000000 5.204649 2.400515 3.441468 7.861961 7.001880 2.329447 8.773511 0.000000 6.025827 6.413205 7.143637 2.416312 5.030883 9.321412 2.321226 7.096774 0.000000 3.744615 2.488181 3.137631 5.450879 4.971194 4.724677 6.696841 2.420031 4.798851 0.000000 2.400723 2.979126 2.499033 4.720003 3.655182 5.784876 6.881664 3.537452 4.716962 1.563882 0.000000 4.786598 3.145014 4.620642 4.927088 5.401525 5.705051 5.307753 3.495841 3.665593 1.544944 2.519356 0.000000 4.111621 3.615429 3.329096 6.063668 5.422018 4.252185 7.331960 2.341663 5.506003 1.522382 2.623999 2.524317 0.000000 2.365982 4.353436 3.604242 3.255219 2.490610 7.152339 6.014615 4.898329 3.715795 2.626660 1.516069 2.937931 3.422667 0.000000 4.686603 4.217291 5.190265 3.595061 4.661925 7.047626 4.215278 4.795516 2.313814 2.524742 2.773992 1.408019 3.424316 2.418402 0.000000 4.545123 1.251254 3.170636 6.849961 6.153368 3.663499 7.831397 1.424692 6.089328 1.558926 2.510576 2.568515 2.403428 3.907802 3.784212 0.000000 3.717083 4.799314 4.831081 2.489701 3.259863 7.698268 4.647029 5.405337 2.356413 2.985506 2.475907 2.547375 3.798338 1.370875 1.446124 4.374254 0.000000 4.979207 3.564483 3.527988 7.460594 6.624138 2.875231 8.509772 1.448959 6.803048 2.406771 3.585011 3.477816 1.417826 4.672256 4.629723 2.349783 5.134899 0.000000 1.431770 3.684571 1.233564 5.566324 3.547082 5.734372 8.265073 3.811345 6.023885 2.632106 1.530028 3.926931 3.090038 2.398275 4.225710 3.179290 3.680057 3.764079 0.000000 5.964767 5.355151 6.606677 3.579020 5.538519 8.140457 2.842351 5.976794 1.442722 3.859830 4.176532 2.488162 4.617139 3.618681 1.417538 5.012846 2.345099 5.781952 5.621304 0.000000 6.164507 3.544708 5.733958 5.971287 6.790445 5.658574 5.323483 3.758493 4.243921 2.627306 3.853472 1.412410 3.284853 4.340319 2.404401 3.087053 3.783283 3.861356 5.203918 2.831199 0.000000 4.800942 6.200465 6.241335 1.248137 3.582147 9.135814 3.698913 6.859253 1.462921 4.446765 3.953558 3.744887 5.139276 2.654388 2.376415 5.835168 1.506683 6.513684 5.048513 2.377237 4.733262 0.000000 1.483553 5.353215 3.568761 3.522303 1.231096 7.894022 7.079691 5.784731 4.762775 3.792606 2.441379 4.376228 4.320057 1.477197 3.858360 4.929299 2.609140 5.480194 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7.774740 8.915985 0.000000 6.827524 2.819033 4.758465 9.808615 8.806177 2.435364 10.526819 2.530951 8.979936 4.518729 5.285705 5.396108 4.846441 6.778894 6.695660 2.991872 7.347852 3.897598 5.411606 7.799888 5.395305 8.802739 7.583813 6.196075 7.817132 4.648371 6.686654 1.512375 6.697339 6.037604 10.292339 0.000000 7.726691 8.849368 9.266337 2.839256 6.064560 11.815035 2.438944 9.588380 2.528872 7.244840 6.939450 6.190921 7.859849 5.674755 4.820212 8.573838 4.478653 9.211231 8.071434 3.887413 6.715115 3.025137 6.283223 7.504933 4.684022 10.149214 6.068020 10.968287 8.616213 9.857282 1.512303 11.479714 0.000000 2.963851 2.494884 2.910678 5.063996 4.134311 6.038767 7.022135 3.815098 4.955171 2.140787 1.117497 2.817043 3.488207 2.140376 3.080653 2.538595 2.912374 4.241598 2.131312 4.382184 4.004257 4.291834 3.004573 4.411518 5.239757 5.588291 5.037116 4.933270 5.709055 6.187118 6.339355 5.071497 7.153797 0.000000 6.611488 3.309640 5.786588 6.997567 7.536465 4.825741 6.348925 3.208869 5.337224 2.883663 4.297705 2.184432 3.341255 5.064896 3.411035 2.838093 4.712290 3.493208 5.482778 3.925425 1.095019 5.771731 6.452858 4.259323 3.475985 4.502123 2.178485 4.085502 5.117673 5.208686 6.408644 4.634302 7.807122 4.414011 0.000000 4.122781 5.421208 4.483337 4.764762 4.531516 6.321020 6.427422 4.520798 4.574524 2.944623 3.343044 3.236433 2.179729 3.121307 3.266702 4.349783 3.172087 3.449170 3.812992 4.155566 4.153906 4.062314 3.788292 1.095298 4.928562 3.962409 4.897841 5.895138 2.184522 3.446596 5.782248 7.011898 6.541899 4.398773 4.650273 0.000000 8.109030 6.639044 8.518974 5.359952 7.691440 9.106110 2.299394 7.200875 2.944735 5.518768 6.160686 3.985151 6.137269 5.782615 3.441892 6.386597 4.527098 7.070652 7.641030 2.182119 3.485326 4.314173 7.134147 6.249732 1.089549 8.001602 2.200955 8.338195 7.280873 8.075208 3.006217 8.800437 4.496932 6.262766 4.372462 5.812083 0.000000 6.705981 5.286491 4.982907 9.485518 8.486459 2.227588 10.384721 2.886741 8.821045 4.582932 5.686452 5.553506 3.453127 6.760227 6.725876 4.233996 7.249462 2.178169 5.556940 7.773791 5.651429 8.575304 7.399613 3.956630 7.867308 1.089501 6.874408 2.925612 3.463368 2.193948 10.090538 4.413034 11.180786 6.320736 5.033132 5.051885 8.818192 0.000000 8.207143 5.402263 7.903059 6.972174 8.505515 7.221726 4.798666 5.680846 4.741432 4.790208 5.928233 3.432671 5.293705 6.169589 3.849696 5.143671 5.282412 5.766764 7.337363 3.398970 2.169755 5.753289 7.637573 5.776790 2.167152 6.632319 1.095354 6.548578 6.640510 7.015205 5.311460 6.979337 6.821738 5.984190 2.486788 5.794047 2.513694 7.229579 0.000000 5.828543 7.031218 5.682877 7.053659 6.521735 6.314023 8.424407 5.334025 6.873515 4.811870 5.456649 5.313392 3.421736 5.509977 5.647323 5.801549 5.686986 3.902768 5.472814 6.396540 5.853964 6.472783 5.884972 2.179144 6.875502 3.457189 6.609582 6.386977 1.094691 2.178265 7.919502 7.789657 8.638408 6.531264 5.998801 2.515510 7.657553 4.362670 7.260605 0.000000 6.912234 6.971026 5.880652 9.109210 8.245169 4.737587 10.186064 4.728421 8.676805 5.400093 6.337607 6.180222 3.896215 6.934275 6.992065 5.749269 7.299632 3.407235 6.162945 7.883701 6.433995 8.368789 7.388056 3.441578 8.107724 2.168192 7.419397 5.264765 2.174760 1.095254 9.820520 6.771425 10.733448 7.263318 6.137968 4.347879 8.957950 2.515949 7.861056 2.501973 0.000000 6.218718 2.580693 4.146928 9.516212 8.264316 3.166365 10.609218 2.828423 8.917058 4.456132 4.897513 5.477240 4.952922 6.407855 6.657775 2.962095 7.123981 4.184526 4.855593 7.849567 5.721959 8.594085 7.068958 6.308850 8.037902 5.058321 7.040831 2.171322 6.921552 6.385044 10.266208 1.103655 11.361369 4.571660 5.129068 7.043908 9.053780 4.942380 7.462593 8.001814 7.172163 0.000000 7.770900 3.905163 5.600255 10.898287 9.822552 2.523762 11.553533 3.424693 10.053210 5.571097 6.348400 6.445721 5.762106 7.847935 7.767852 4.067745 8.434979 4.668727 6.368137 8.848714 6.355443 9.892305 8.605151 7.061801 8.800398 5.176725 7.611544 2.119496 7.412624 6.591157 11.354669 1.099960 12.560336 6.147673 5.512230 7.940220 9.758975 4.719763 7.810692 8.491472 7.196607 1.806792 0.000000 7.145502 2.514985 5.293251 9.610501 8.937351 3.170890 9.961093 2.848342 8.575058 4.480488 5.327296 5.065525 5.033546 6.759056 6.358914 2.953265 7.156463 4.260890 5.739453 7.336933 4.876286 8.545585 7.718297 6.414115 7.225648 5.158413 6.058036 2.179217 7.047642 6.508833 9.821653 1.103168 11.068224 4.982925 4.092328 7.144302 8.155678 5.031958 6.265518 8.138716 7.304665 1.761749 1.807270 0.000000 7.431922 8.748707 9.088961 2.567076 5.662468 11.983272 3.175208 9.698426 2.835216 7.310873 6.795436 6.362489 8.070041 5.494676 4.965626 8.585979 4.428103 9.426184 7.870696 4.218988 7.017445 2.982557 5.971880 7.822574 5.157358 10.449471 6.491765 11.064183 9.016089 10.239857 2.176061 11.470335 1.103409 6.894103 8.109770 6.868882 5.085606 11.475454 7.306016 9.103333 11.162014 11.252713 12.564386 11.065499 0.000000 8.825907 9.756797 10.336700 3.925480 7.144375 12.707259 2.529569 10.509830 3.421826 8.208866 7.981883 7.064936 8.809499 6.753204 5.735159 9.505574 5.526050 10.136913 9.149274 4.654431 7.442447 4.102193 7.382958 8.438498 5.214387 11.049947 6.634124 11.871632 9.503045 10.738158 2.120480 12.371194 1.099920 8.166405 8.521917 7.487010 4.805321 12.070676 7.263956 9.486663 11.586620 12.294233 13.442439 11.906885 1.806479 0.000000 7.449704 9.084811 9.100406 2.565508 5.672652 11.795913 3.169596 9.602161 2.842578 7.252065 6.910308 6.340030 7.690325 5.554576 4.977189 8.680961 4.455643 9.077703 7.907111 4.218737 6.975178 2.989127 6.002000 7.158512 5.131628 9.916081 6.453194 11.018434 8.177959 9.488053 2.175559 11.645294 1.103412 7.277297 8.052911 6.129424 5.054565 10.977303 7.259033 8.082671 10.309763 11.519791 12.722062 11.328044 1.760957 1.806262 0.000000 C24H14N2O7 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 0 428.2659999999997 AuxInfo=1/0/N:33,32,29,30,27,24,21,26,25,31,28,13,12,18,20,15,17,14,11,22,23,19,16,10,9,8,7,6,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,27.1,28.1,29.1,30.1,31.1,32.1/rA:47OO1O1O1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s10;s11;s12;s2s8s10;s14s15;s8s13;s1s3s11;s9s15;s12;s4s9s17;s1s5s14;s13;s20;s18;s21s25;s6s8;s24;s26s29;s7s9;s28;s31;s11;s21;s24;s25;s26;s27;s29;s30;s32;s32;s32;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2267474 0.0997027 0.0866112 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= 25651 NPrTT= 135156 LenC2= 21291 LenP2D= 66049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 358 RedAO= T EigKep= 3.48D-04 NBF= 358 NBsUse= 358 1.00D-06 EigRej= -1.00D+00 NBFU= 358 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= 345 345 345 346 346 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1556.36501540468 -1556.34662383223 0.018391572452 -1555.16114186709 1.185481965138 -1554.54038368706 0.620758180026 -1556.80322935812 -2.262845671053 -1556.31595406768 0.487275290438 -1557.04733156243 -0.731377494753 -1557.13559715580 -0.088265593366 -1557.14956523789 -0.013968082098 -1557.15268714584 -0.003121907940 -1557.15297462157 -0.000287475730 -1557.15302029808 -0.000045676513 -1557.15302663092 -0.000006332837 -1557.15324617638 -0.000219545464 -1557.15325578009 -0.000009603714 -1557.15324551605 0.000010264043 -1557.15326461868 -0.000019102633 -1557.15326550340 -0.000000884717 -1557.15326555213 -0.000000048729 -1557.15326555554 -0.000000003408 -1557.15326555553 0.000000000005 -1557.15326555566 -0.000000000126 -1557.15326555564 0.000000000020 -1557.15326556 23 1.550087543283e+03 -1.033307295102e+04 3.876052722510e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 408016 IEndB= 408016 NGot= 402653184 MDV= 402390331 LenX= 402390331 LenY= 402261726 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652352 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= 710000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.78D-14 1.00D-09 XBig12= 1.15D+03 1.44D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.78D-14 1.00D-09 XBig12= 4.10D+02 3.22D+00. 141 vectors produced by pass 2 Test12= 2.78D-14 1.00D-09 XBig12= 1.66D+00 1.69D-01. 141 vectors produced by pass 3 Test12= 2.78D-14 1.00D-09 XBig12= 1.87D-03 2.21D-03. 130 vectors produced by pass 4 Test12= 2.78D-14 1.00D-09 XBig12= 6.05D-07 3.88D-05. 34 vectors produced by pass 5 Test12= 2.78D-14 1.00D-09 XBig12= 8.26D-11 8.00D-07. 3 vectors produced by pass 6 Test12= 2.78D-14 1.00D-09 XBig12= 2.30D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 731 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 306.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 400.538 5.230 298.345 2.593 7.330 220.847 771.736 30.808 719.988 5.957 12.231 434.926 (Enter /mnt/data/applications/G09/g09/l716.exe) PT17477.100S 2018-03-28T04:47:19.000+02:00 -18.84546 -18.80735 -18.80553 -18.80345 -18.79703 -18.78135 -18.77918 -14.09708 -14.09442 -10.07074 -10.07052 -10.06478 -10.05520 -10.04858 -10.04543 -9.99631 -9.99230 -9.99076 -9.98758 -9.98381 -9.98166 -9.97319 -9.95905 -9.95217 -9.95025 -9.94789 -9.94606 -9.93883 -9.93258 -9.93161 -9.93027 -9.91855 -9.91550 -1.05486 -1.01750 -1.01500 -1.01274 -0.99351 -0.99046 -0.97242 -0.92279 -0.91630 -0.85199 -0.81000 -0.80663 -0.78169 -0.75103 -0.72905 -0.71794 -0.70581 -0.69358 -0.68484 -0.67413 -0.66588 -0.63901 -0.62058 -0.59793 -0.58761 -0.58628 -0.57084 -0.55253 -0.54422 -0.52654 -0.51932 -0.49799 -0.49589 -0.48169 -0.47054 -0.46185 -0.46008 -0.45782 -0.45282 -0.44947 -0.43785 -0.43681 -0.43365 -0.42820 -0.42130 -0.41622 -0.41288 -0.41114 -0.40725 -0.40494 -0.39934 -0.39537 -0.39049 -0.38653 -0.38579 -0.38149 -0.37544 -0.37419 -0.37129 -0.36550 -0.36337 -0.35710 -0.35385 -0.35063 -0.34821 -0.33937 -0.33260 -0.31557 -0.30713 -0.30405 -0.29941 -0.28431 -0.26529 -0.26205 -0.25872 -0.25561 -0.25082 -0.24315 -0.24208 -0.23912 -0.23310 -0.17266 -0.11027 -0.09783 -0.09163 -0.08685 -0.07448 -0.06547 -0.05700 -0.03835 -0.02394 0.01525 0.03547 0.04727 0.05668 0.06100 0.06695 0.07138 0.07559 0.08320 0.09081 0.09414 0.09699 0.10252 0.10484 0.10555 0.11029 0.11542 0.11757 0.12564 0.12745 0.13580 0.14156 0.14584 0.14933 0.15396 0.15658 0.15901 0.16504 0.16701 0.17077 0.17160 0.17787 0.18249 0.18525 0.19547 0.20022 0.20726 0.21000 0.21107 0.21411 0.21966 0.22372 0.22600 0.22933 0.23990 0.24069 0.24263 0.24473 0.24856 0.25311 0.25907 0.26808 0.27026 0.27352 0.27702 0.28367 0.28617 0.29148 0.29241 0.29879 0.30188 0.30742 0.31098 0.31827 0.31983 0.32403 0.32749 0.33306 0.33773 0.33838 0.34591 0.34995 0.35243 0.35459 0.35978 0.36374 0.36987 0.37647 0.37906 0.38163 0.39048 0.39641 0.39827 0.40782 0.41497 0.41747 0.42052 0.42944 0.43297 0.43353 0.44142 0.45355 0.45607 0.45759 0.46132 0.46670 0.47005 0.47214 0.47545 0.48282 0.49278 0.49931 0.50335 0.50422 0.51111 0.52423 0.53121 0.53760 0.54117 0.54470 0.56311 0.57974 0.57987 0.59425 0.59477 0.60333 0.60922 0.62121 0.62577 0.63680 0.64134 0.65893 0.66327 0.66886 0.67631 0.69302 0.69599 0.70734 0.71720 0.73076 0.73926 0.74637 0.75251 0.76192 0.76689 0.77398 0.77995 0.78634 0.79051 0.79947 0.81063 0.81706 0.82371 0.83848 0.84903 0.85802 0.87131 0.87931 0.88771 0.89487 0.90156 0.90366 0.90871 0.92414 0.93264 0.94388 0.95891 0.96191 0.96486 0.97241 0.99816 1.00563 1.01239 1.01880 1.04168 1.04458 1.05986 1.06552 1.06871 1.07438 1.09204 1.09996 1.10655 1.11670 1.12567 1.13010 1.15349 1.16568 1.17724 1.19418 1.21279 1.23066 1.24787 1.26622 1.29743 1.31278 1.31896 1.34354 1.38420 1.42229 1.43156 1.45655 1.47328 1.53014 1.62139 1.62451 1.63513 1.67832 1.68980 1.71556 1.78421 22.22951 22.37007 22.38303 22.38774 22.41659 22.44631 22.49075 22.49677 22.53171 22.56056 22.56784 22.57297 22.59580 22.60277 22.60554 22.62874 22.64963 22.66231 22.68264 22.70863 22.71744 22.74125 22.76912 22.80293 31.46894 31.49085 41.46263 41.50252 41.50664 41.50929 41.51196 41.52641 41.55678 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 O O O O O O 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 C H H H H H H H H H H H H H H -0.209903 -0.177206 -0.155362 -0.145259 -0.117973 -0.227791 -0.232988 -0.250716 -0.296298 -0.071621 -0.476756 0.533970 0.276238 0.144781 -0.178457 0.065363 0.057297 0.205806 0.208423 0.286926 -0.416824 0.063089 0.088876 -0.385322 -0.338225 -0.305151 -0.189303 0.236043 -0.243969 -0.214852 0.234781 -0.750769 -0.748361 0.336318 0.245790 0.243853 0.314629 0.313544 0.236757 0.236906 0.236956 0.268051 0.255904 0.259482 0.263268 0.257057 0.263000 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O O O 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 C -0.209903 -0.177206 -0.155362 -0.145259 -0.117973 -0.227791 -0.232988 -0.250716 -0.296298 -0.071621 -0.140438 0.533970 0.276238 0.144781 -0.178457 0.065363 0.057297 0.205806 0.208423 0.286926 -0.171034 0.063089 0.088876 -0.141470 -0.023596 0.008393 0.047454 0.236043 -0.007063 0.022104 0.234781 0.032668 0.034964 0.00000 3.31034894e-01 -2.01184147e+00 4.19187823e-01 4.00537640e+02 5.22970377e+00 2.98344713e+02 2.59291598e+00 7.33037894e+00 2.20846957e+02 -0.0006 -0.0003 0.0007 2.8078 3.2062 5.7546 24.2396 31.0911 38.4964 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.2309 31.0844 38.4962 54.2626 55.8879 61.5333 67.9940 88.4325 109.0381 121.1903 125.8330 135.2380 146.0103 165.4654 173.4419 184.6049 196.3526 214.9893 224.6280 237.1930 262.3097 271.0604 290.9151 316.7612 326.3997 329.0887 337.8492 365.8258 368.7643 393.1768 400.3633 419.1849 446.9548 475.0369 482.7750 492.1299 499.7397 528.7064 548.7814 557.2709 568.1292 570.4910 577.7752 580.2438 604.9894 616.9339 635.8082 651.8838 674.7687 681.0456 690.9533 699.4914 728.5370 743.5845 744.9398 769.9068 779.2186 782.7137 794.2060 801.9445 817.6680 842.8234 868.9798 889.4797 903.7943 909.2171 928.5166 944.6754 957.2821 962.9866 997.8593 998.6843 1000.7749 1010.6965 1026.8507 1034.3957 1038.8440 1039.7127 1045.2986 1049.1564 1073.9669 1094.5074 1120.3872 1146.5164 1161.1706 1174.9886 1180.9113 1191.9879 1203.0490 1215.0600 1231.4011 1243.0158 1256.4165 1266.8940 1274.3742 1283.6881 1307.6071 1313.9051 1390.0518 1390.5562 1396.4398 1399.0874 1431.2362 1431.6020 1442.1592 1448.8388 1448.9346 1451.3121 1467.7606 1478.0580 1593.0162 1599.0173 1609.1169 1612.3814 1624.2133 1629.4346 1656.7249 1661.4036 1665.9345 1695.1644 1749.0509 2898.5427 3008.7021 3009.2495 3094.8848 3094.9164 3137.5183 3137.8034 3138.0752 3140.8866 3149.0173 3161.3705 3169.0346 3216.4189 3219.1458 6.4182 6.2533 6.1053 5.3311 10.9409 4.7138 5.3510 6.7447 4.9301 9.5555 8.0304 7.7967 14.0100 5.4561 1.0435 1.0805 6.4065 5.9058 6.5031 8.5068 6.6917 8.0463 9.2588 6.6662 6.2057 6.6936 5.6844 4.5369 4.8688 7.1223 7.8219 6.5814 4.2254 6.0583 7.3137 5.4005 7.5926 4.4683 5.1094 3.9987 9.4917 4.3475 5.0824 4.1242 4.6823 5.5414 7.0716 6.1207 6.9631 6.3568 8.2287 8.7807 8.5499 4.5801 4.1797 1.7492 2.7467 4.6538 8.9297 5.4311 2.1523 6.6202 6.3096 1.5207 3.9512 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