Gaussian 09 GINC-KIMIK2153 CBGUSER 000151195 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 326.2435999999998 0 1 AuxInfo=1/0/N:22,17,24,25,21,18,20,23,26,14,8,16,10,11,9,13,7,15,6,12,19,5,4,3,2,1/CRV:5.3,6.3,7.3,10.3,12.3,14.3,16.3,17.3,18.3,20.3,21.3,26.1/rA:53O1ONNNCC3CCCC3C3C3C3C3C3CC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;;s3s9;s8;s11;s7s12;s7s9;s4s12;s4s11;s3;s13;s1s5s9;s15;s18s20;s4;s5;s23;s24;s2s25;s6;s8;s8;s9;s10;s10;s14;s16;s17;s17;s17;s18;s20;s21;s22;s22;s22;s5;s23;s23;s24;s24;s25;s25;s26;s26;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7068.inp" -scrdir="/scratch/" chk=000151195.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000151195 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 13 14 15 16 17 17 17 18 18 20 20 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 19 26 53 6 10 17 15 16 22 19 23 44 7 8 27 13 14 11 28 29 10 14 19 30 31 32 12 16 13 15 18 33 20 34 35 36 37 21 38 21 39 40 41 42 43 24 45 46 25 47 48 26 49 50 51 52 1.2281 1.4209 0.9724 1.4902 1.4702 1.4667 1.378 1.3782 1.4469 1.3843 1.4451 1.0155 1.5583 1.5739 1.1019 1.4801 1.3444 1.4872 1.0958 1.0978 1.5306 1.4976 1.4987 1.0973 1.0984 1.0994 1.4101 1.375 1.3997 1.385 1.4002 1.0871 1.3957 1.0817 1.0963 1.0938 1.0958 1.4024 1.0869 1.4038 1.0841 1.0878 1.0929 1.093 1.0929 1.5254 1.0959 1.0952 1.5291 1.0974 1.0974 1.5226 1.097 1.0971 1.0946 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 26 6 6 10 15 15 16 19 19 23 3 3 3 7 7 8 6 6 13 6 6 6 11 11 28 10 10 10 14 14 19 3 3 3 9 9 31 8 8 12 11 11 13 7 7 12 7 7 9 4 4 12 4 4 11 3 3 3 35 35 36 13 13 21 1 1 5 15 15 21 18 18 20 4 4 4 41 41 42 5 5 5 24 24 45 23 23 23 25 25 47 24 24 24 26 26 49 2 2 2 25 25 51 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 53 10 17 17 16 22 22 23 44 44 7 8 27 8 27 27 13 14 14 11 28 29 28 29 29 14 19 30 19 30 30 9 31 32 31 32 32 12 16 16 13 15 15 12 18 18 9 33 33 12 20 20 11 34 34 35 36 37 36 37 37 21 38 38 5 9 9 21 39 39 20 40 40 41 42 43 42 43 43 24 45 46 45 46 46 25 47 48 47 48 48 26 49 50 49 50 50 25 51 52 51 52 52 107.5917 110.9526 112.259 109.2988 110.2624 125.4521 124.2849 123.1626 119.7595 117.076 113.0425 109.2979 108.5862 113.0446 105.0892 107.469 117.6155 121.3255 121.0493 111.0355 110.4761 109.9648 108.8541 108.5891 107.8399 112.6351 109.6121 109.1421 106.9453 107.5675 110.9228 110.4788 110.1895 110.4086 107.7248 111.6113 106.3082 119.8056 133.0735 107.1159 129.2084 108.8125 121.9785 113.8329 128.9752 117.1897 121.7579 121.0027 117.2388 106.1378 132.3009 121.5613 107.6705 121.1435 131.1856 110.5488 111.5325 112.1136 105.5498 108.1113 108.7142 120.6052 120.8444 118.5472 125.9077 121.8424 112.2413 116.7804 122.1201 121.0995 121.8849 119.1098 119.005 109.6453 108.346 108.3525 109.8331 109.8563 110.7721 112.5853 108.7385 107.0203 110.1373 110.2743 107.9287 112.5289 109.1835 109.4881 109.6654 109.4103 106.3759 111.577 110.2354 109.9757 109.5051 109.4885 105.8979 108.8583 108.6022 108.1737 111.6012 111.0256 108.4904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 53 53 53 10 10 10 17 17 17 6 6 6 17 17 17 6 6 6 10 10 10 16 16 22 22 15 15 22 22 15 15 15 16 16 16 23 23 44 44 19 19 19 44 44 44 3 3 8 8 27 27 3 3 3 7 7 7 27 27 27 6 6 14 14 6 6 13 13 6 6 28 28 29 29 14 14 14 19 19 19 30 30 30 10 10 19 19 30 30 10 10 14 14 30 30 8 8 16 16 8 8 12 12 11 11 15 15 11 11 13 13 7 7 12 12 4 4 12 12 13 13 38 38 15 15 39 39 5 5 5 45 45 45 46 46 46 23 23 23 47 47 47 48 48 48 24 24 24 49 49 49 50 50 50 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 18 18 18 18 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 6 6 6 6 6 6 10 10 10 10 10 10 17 17 17 17 17 17 15 15 15 15 16 16 16 16 22 22 22 22 22 22 19 19 19 19 23 23 23 23 23 23 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 19 19 19 19 19 19 12 12 12 12 16 16 16 16 13 13 13 13 15 15 15 15 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 25 51 52 7 8 27 7 8 27 9 31 32 9 31 32 35 36 37 35 36 37 12 20 12 20 11 34 11 34 41 42 43 41 42 43 1 9 1 9 24 45 46 24 45 46 13 14 13 14 13 14 11 28 29 11 28 29 11 28 29 12 18 12 18 9 33 9 33 12 16 12 16 12 16 3 31 32 3 31 32 3 31 32 7 33 7 33 7 33 1 5 1 5 1 5 13 15 13 15 4 34 4 34 7 18 7 18 4 20 4 20 21 38 21 38 21 39 21 39 20 40 20 40 18 40 18 40 25 47 48 25 47 48 25 47 48 26 49 50 26 49 50 26 49 50 2 51 52 2 51 52 2 51 52 -61.2345 60.4631 178.0237 43.8461 170.6908 -72.353 166.4695 -66.6857 50.2705 -63.7161 177.3637 60.2317 171.9614 53.0413 -64.0907 -178.0253 64.8663 -57.3172 -54.4717 -171.5802 66.2363 -0.2857 179.686 179.9963 -0.0319 0.1857 -179.6117 179.9075 0.1102 -179.8283 -59.9659 60.2773 0.492 120.3544 -119.4024 -0.0018 178.9387 179.4896 -1.5699 90.0042 -32.3291 -148.6756 -89.4999 148.1668 31.8203 168.4252 -10.4495 43.59 -135.2848 -73.3184 107.8068 -168.961 70.1626 -48.7568 -42.1175 -162.9938 78.0868 73.3786 -47.4977 -166.4171 -21.4262 158.0086 157.4519 -23.1134 -3.5423 176.177 177.6215 -2.6592 22.648 -158.2816 144.4758 -36.4538 -98.3695 80.7009 48.7919 169.1986 -74.4607 167.7263 -71.867 44.4736 -70.6074 49.7993 166.14 -15.4101 164.8605 -135.8886 44.382 104.8994 -74.83 -59.5451 121.4651 62.8444 -116.1454 179.8637 0.8739 -0.6114 179.1216 -179.9009 -0.1679 -179.1652 0.6043 -0.0092 179.7603 -0.7935 179.7005 179.5044 -0.0015 0.2755 -179.6999 -179.9684 0.0562 -179.4797 -0.1425 -0.061 179.2762 179.9868 0.0413 -0.0451 -179.9906 0.0726 179.8678 -179.2796 0.5156 -0.0182 -179.8137 179.9279 0.1324 -179.1695 58.8205 -57.2691 -57.6282 -179.6381 64.2723 61.3834 -60.6265 -176.7161 -178.3902 59.709 -56.6903 -56.6536 -178.5544 65.0463 59.6652 -62.2355 -178.6349 179.3484 59.4941 -61.6791 -58.3303 -178.1846 60.6422 57.367 -62.4873 176.3395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 318 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 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22155 NPrTT= 112255 LenC2= 17082 LenP2D= 52430. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 3.46D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00260 0.00346 0.00437 0.00440 0.00480 0.00708 0.00806 0.00872 0.00922 0.01079 0.01202 0.01314 0.01472 0.01505 0.01634 0.01707 0.01740 0.01861 0.01920 0.02047 0.02060 0.02068 0.02084 0.02090 0.02099 0.02112 0.02236 0.03207 0.03376 0.03614 0.03639 0.03756 0.04010 0.04238 0.04411 0.04639 0.04831 0.04885 0.05113 0.05283 0.05381 0.05502 0.05796 0.05886 0.05927 0.06402 0.06465 0.07032 0.07392 0.07453 0.07613 0.08229 0.08290 0.08913 0.09009 0.09388 0.09645 0.09971 0.11718 0.12104 0.12237 0.12951 0.13498 0.14101 0.15215 0.15693 0.15879 0.15925 0.15977 0.15983 0.15997 0.16000 0.16002 0.16020 0.16074 0.16122 0.16475 0.16498 0.16966 0.17779 0.20232 0.21072 0.21322 0.21777 0.21913 0.22020 0.22157 0.22190 0.22881 0.23561 0.24347 0.24509 0.24830 0.24935 0.25014 0.25386 0.26046 0.26299 0.27725 0.28498 0.29548 0.29789 0.30211 0.31888 0.32658 0.33393 0.33558 0.33746 0.33821 0.33924 0.33929 0.33979 0.33982 0.33998 0.34053 0.34074 0.34092 0.34105 0.34159 0.34221 0.34297 0.34328 0.34410 0.34472 0.34479 0.34485 0.34770 0.35071 0.35139 0.35203 0.35512 0.35758 0.35863 0.35996 0.37396 0.38363 0.39410 0.40473 0.41529 0.42063 0.44106 0.44819 0.45079 0.45258 0.46145 0.46681 0.47959 0.49382 0.50780 0.52795 0.54394 0.87162 RFO step: Lambda=-6.72125774D-09. 1 2 0.00041900 0.00000012 0.00000009 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 2.39765 2.78219 1.87228 2.81572 2.80539 2.79473 2.65097 2.68155 2.76384 2.62205 2.78303 1.92996 2.92301 2.97122 2.12611 2.80600 2.57577 2.85001 2.08673 2.09465 2.90846 2.87117 2.91657 2.10141 2.08843 2.10754 2.70890 2.63405 2.67124 2.69437 2.67498 2.07563 2.67269 2.05843 2.08639 2.08303 2.11569 2.69665 2.07062 2.67785 2.06968 2.07163 2.08207 2.09060 2.09048 2.92386 2.08744 2.09202 2.92071 2.09697 2.09118 2.90966 2.09237 2.10130 2.10252 2.08455 1.89784 1.96404 1.96955 1.93670 1.89506 2.18813 2.19999 2.12951 2.07413 2.07833 1.94396 1.91844 1.92485 1.96496 1.85149 1.85697 2.01775 2.12716 2.13822 1.92550 1.91324 1.87093 1.93861 1.94250 1.87105 1.91107 1.93629 1.89379 1.92120 1.90465 1.89632 1.91851 1.88676 1.97236 1.91756 1.89313 1.87480 2.06869 2.36358 1.85064 2.22117 1.90876 2.15310 2.02111 2.23139 2.03040 2.14772 2.08745 2.04786 1.85779 2.32707 2.09826 1.91245 2.09266 2.27806 1.90364 1.93514 1.97437 1.87488 1.88468 1.88792 2.10416 2.10242 2.07607 2.12853 2.15544 1.99885 2.03639 2.14129 2.10548 2.14400 2.06919 2.06989 1.91034 1.94039 1.93850 1.88994 1.88955 1.89377 1.97436 1.86922 1.89818 1.90643 1.92385 1.88930 1.95392 1.91227 1.89056 1.91823 1.91790 1.86882 1.95959 1.92058 1.91209 1.89615 1.90744 1.86553 1.96851 1.93324 1.81864 1.92246 1.92844 1.88872 -1.03048 1.13335 -3.12254 0.75530 2.94548 -1.29561 2.96352 -1.12949 0.91260 -1.16174 3.02843 0.95587 2.89571 0.80270 -1.26986 -3.11281 1.10925 -1.01514 -0.89009 -2.95121 1.20758 -0.00410 3.12541 3.13317 -0.02050 -0.00337 -3.14091 -3.14061 0.00504 3.12987 -1.06620 1.04442 -0.01678 2.07033 -2.10223 -0.00515 3.10816 3.08277 -0.08710 1.58141 -0.51999 -2.55808 -1.50639 2.67540 0.63731 3.00241 -0.15013 0.83833 -2.31421 -1.18595 1.94469 -3.02890 1.11411 -0.91119 -0.85076 -2.99094 1.26695 1.17023 -0.96995 -2.99525 -0.38243 2.73230 2.77019 -0.39827 -0.06191 3.09980 3.06797 -0.05350 0.46209 -2.70901 2.58732 -0.58378 -1.61251 1.49958 0.88625 2.96044 -1.27816 3.01023 -1.19876 0.84582 -1.19101 0.88319 2.92777 -0.30593 2.81597 -2.43896 0.68295 1.76459 -1.39669 -0.56715 2.60322 1.55089 -1.56193 -2.64758 0.52279 -0.01494 3.10809 -3.13498 -0.01195 -3.10528 0.03168 0.00933 -3.13689 -0.04029 3.12497 3.12227 0.00435 0.00997 -3.12146 3.13387 0.00245 -3.12461 -0.01842 -0.01000 3.09618 -3.13160 0.01611 -0.00341 -3.13888 0.00948 3.13543 -3.09723 0.02872 -0.00240 -3.12835 3.13321 0.00726 -3.13823 1.01222 -1.02080 -1.05815 3.09229 1.05927 1.01557 -1.11717 3.13299 3.13313 1.01885 -1.02736 -1.02073 -3.13500 1.10197 1.03155 -1.08272 -3.12893 -3.11449 0.99893 -1.08693 -0.98624 3.12718 1.04132 1.04334 -1.12642 3.07090 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 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0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00006 -0.00003 -0.00008 -0.00005 -0.00004 -0.00003 -0.00002 -0.00001 -0.00007 -0.00006 -0.00006 -0.00005 -0.00003 -0.00002 0.00003 0.00004 0.00008 -0.00001 -0.00001 0.00004 -0.00003 -0.00003 0.00002 -0.00001 -0.00002 0.00005 0.00004 0.00010 0.00009 -0.00030 -0.00028 -0.00035 -0.00033 -0.00036 -0.00034 0.00008 0.00001 0.00008 0.00001 -0.00005 -0.00011 -0.00004 -0.00010 -0.00002 -0.00005 0.00006 0.00003 0.00003 0.00004 -0.00003 -0.00003 -0.00005 -0.00007 -0.00002 -0.00003 0.00001 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00003 -0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00000 -0.00004 0.00057 0.00055 0.00054 0.00054 0.00052 0.00051 0.00062 0.00060 0.00060 0.00014 0.00012 0.00013 0.00015 0.00013 0.00015 0.00017 0.00014 0.00016 2.39768 2.78218 1.87228 2.81577 2.80544 2.79479 2.65097 2.68155 2.76381 2.62203 2.78303 1.92996 2.92298 2.97125 2.12610 2.80601 2.57575 2.84998 2.08673 2.09465 2.90844 2.87113 2.91664 2.10140 2.08842 2.10754 2.70889 2.63404 2.67123 2.69437 2.67498 2.07563 2.67269 2.05842 2.08639 2.08301 2.11569 2.69665 2.07061 2.67784 2.06968 2.07163 2.08207 2.09061 2.09048 2.92387 2.08742 2.09204 2.92072 2.09696 2.09117 2.90966 2.09236 2.10130 2.10252 2.08455 1.89785 1.96402 1.96957 1.93661 1.89505 2.18812 2.20001 2.12957 2.07407 2.07832 1.94395 1.91845 1.92485 1.96494 1.85150 1.85700 2.01774 2.12718 2.13821 1.92552 1.91323 1.87088 1.93861 1.94252 1.87105 1.91105 1.93626 1.89388 1.92119 1.90467 1.89627 1.91851 1.88672 1.97235 1.91764 1.89307 1.87483 2.06869 2.36357 1.85064 2.22116 1.90876 2.15312 2.02111 2.23139 2.03039 2.14773 2.08743 2.04786 1.85779 2.32708 2.09825 1.91246 2.09264 2.27807 1.90362 1.93510 1.97435 1.87493 1.88470 1.88794 2.10416 2.10243 2.07607 2.12854 2.15543 1.99884 2.03640 2.14130 2.10547 2.14401 2.06919 2.06989 1.91036 1.94043 1.93847 1.88993 1.88953 1.89376 1.97441 1.86918 1.89819 1.90645 1.92384 1.88928 1.95385 1.91227 1.89054 1.91826 1.91793 1.86886 1.95961 1.92058 1.91207 1.89616 1.90742 1.86555 1.96852 1.93326 1.81861 1.92244 1.92847 1.88871 -1.03078 1.13305 -3.12286 0.75525 2.94540 -1.29566 2.96336 -1.12968 0.91244 -1.16175 3.02835 0.95578 2.89576 0.80267 -1.26989 -3.11304 1.10901 -1.01536 -0.89039 -2.95153 1.20728 -0.00416 3.12534 3.13307 -0.02061 -0.00331 -3.14080 -3.14050 0.00520 3.12940 -1.06664 1.04398 -0.01732 2.06983 -2.10273 -0.00518 3.10811 3.08283 -0.08707 1.58191 -0.51950 -2.55756 -1.50597 2.67580 0.63775 3.00245 -0.15007 0.83838 -2.31414 -1.18592 1.94475 -3.02887 1.11412 -0.91115 -0.85076 -2.99095 1.26696 1.17024 -0.96996 -2.99523 -0.38249 2.73227 2.77011 -0.39832 -0.06195 3.09976 3.06796 -0.05351 0.46202 -2.70907 2.58727 -0.58383 -1.61254 1.49955 0.88628 2.96048 -1.27808 3.01021 -1.19878 0.84585 -1.19104 0.88315 2.92778 -0.30594 2.81595 -2.43891 0.68298 1.76470 -1.39659 -0.56745 2.60294 1.55054 -1.56225 -2.64794 0.52245 -0.01486 3.10811 -3.13491 -0.01194 -3.10534 0.03158 0.00929 -3.13698 -0.04031 3.12492 3.12233 0.00438 0.01000 -3.12142 3.13384 0.00242 -3.12466 -0.01849 -0.01002 3.09615 -3.13158 0.01615 -0.00340 -3.13886 0.00947 3.13541 -3.09722 0.02872 -0.00239 -3.12833 3.13320 0.00726 -3.13821 1.01225 -1.02081 -1.05815 3.09231 1.05924 1.01556 -1.11717 3.13296 3.13370 1.01940 -1.02681 -1.02019 -3.13448 1.10249 1.03217 -1.08212 -3.12834 -3.11435 0.99905 -1.08680 -0.98609 3.12731 1.04147 1.04350 -1.12628 3.07106 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.002524 0.000419 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.316863e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 9 10 10 11 11 12 12 13 14 15 16 17 17 17 18 18 20 20 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 19 26 53 6 10 17 15 16 22 19 23 44 7 8 27 13 14 11 28 29 10 14 19 30 31 32 12 16 13 15 18 33 20 34 35 36 37 21 38 21 39 40 41 42 43 24 45 46 25 47 48 26 49 50 51 52 1.2688 1.4723 0.9908 1.49 1.4845 1.4789 1.4028 1.419 1.4626 1.3875 1.4727 1.0213 1.5468 1.5723 1.1251 1.4849 1.363 1.5082 1.1043 1.1084 1.5391 1.5194 1.5434 1.112 1.1052 1.1153 1.4335 1.3939 1.4136 1.4258 1.4155 1.0984 1.4143 1.0893 1.1041 1.1023 1.1196 1.427 1.0957 1.4171 1.0952 1.0963 1.1018 1.1063 1.1062 1.5472 1.1046 1.1071 1.5456 1.1097 1.1066 1.5397 1.1072 1.112 1.1126 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 26 6 6 10 15 15 16 19 19 23 3 3 3 7 7 8 6 6 13 6 6 6 11 11 28 10 10 10 14 14 19 3 3 3 9 9 31 8 8 12 11 11 13 7 7 12 7 7 9 4 4 12 4 4 11 3 3 3 35 35 36 13 13 21 1 1 5 15 15 21 18 18 20 4 4 4 41 41 42 5 5 5 24 24 45 23 23 23 25 25 47 24 24 24 26 26 49 2 2 2 25 25 51 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 53 10 17 17 16 22 22 23 44 44 7 8 27 8 27 27 13 14 14 11 28 29 28 29 29 14 19 30 19 30 30 9 31 32 31 32 32 12 16 16 13 15 15 12 18 18 9 33 33 12 20 20 11 34 34 35 36 37 36 37 37 21 38 38 5 9 9 21 39 39 20 40 40 41 42 43 42 43 43 24 45 46 45 46 46 25 47 48 47 48 48 26 49 50 49 50 50 25 51 52 51 52 52 108.738 112.5311 112.8471 110.9645 108.5789 125.3707 126.0499 122.0117 118.8388 119.0794 111.3809 109.9185 110.2858 112.584 106.0826 106.3967 115.6085 121.8773 122.511 110.3232 109.6203 107.1961 111.074 111.2969 107.2033 109.4963 110.941 108.506 110.0767 109.1287 108.6512 109.9225 108.1035 113.0079 109.868 108.4683 107.4181 118.5271 135.4229 106.034 127.2635 109.3638 123.3638 115.801 127.8494 116.3332 123.0551 119.6019 117.3335 106.4435 133.3314 120.2217 109.5754 119.9006 130.5235 109.0705 110.8756 113.1228 107.4229 107.9842 108.17 120.5596 120.4601 118.9498 121.9555 123.4977 114.5256 116.6768 122.6869 120.6354 122.8423 118.5561 118.5957 109.4543 111.1762 111.0676 108.2855 108.2632 108.505 113.1228 107.0985 108.7579 109.2305 110.2286 108.2487 111.9516 109.5648 108.3209 109.9065 109.8877 107.0753 112.276 110.0412 109.5546 108.6413 109.2882 106.8871 112.7873 110.7664 104.2004 110.149 110.4912 108.2159 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 53 53 53 10 10 10 17 17 17 6 6 6 17 17 17 6 6 6 10 10 10 16 16 22 22 15 15 22 22 15 15 15 16 16 16 23 23 44 44 19 19 19 44 44 44 3 3 8 8 27 27 3 3 3 7 7 7 27 27 27 6 6 14 14 6 6 13 13 6 6 28 28 29 29 14 14 14 19 19 19 30 30 30 10 10 19 19 30 30 10 10 14 14 30 30 8 8 16 16 8 8 12 12 11 11 15 15 11 11 13 13 7 7 12 12 4 4 12 12 13 13 38 38 15 15 39 39 5 5 5 45 45 45 46 46 46 23 23 23 47 47 47 48 48 48 24 24 24 49 49 49 50 50 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 18 18 18 18 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 6 6 6 6 6 6 10 10 10 10 10 10 17 17 17 17 17 17 15 15 15 15 16 16 16 16 22 22 22 22 22 22 19 19 19 19 23 23 23 23 23 23 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 19 19 19 19 19 19 12 12 12 12 16 16 16 16 13 13 13 13 15 15 15 15 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 25 51 52 7 8 27 7 8 27 9 31 32 9 31 32 35 36 37 35 36 37 12 20 12 20 11 34 11 34 41 42 43 41 42 43 1 9 1 9 24 45 46 24 45 46 13 14 13 14 13 14 11 28 29 11 28 29 11 28 29 12 18 12 18 9 33 9 33 12 16 12 16 12 16 3 31 32 3 31 32 3 31 32 7 33 7 33 7 33 1 5 1 5 1 5 13 15 13 15 4 34 4 34 7 18 7 18 4 20 4 20 21 38 21 38 21 39 21 39 20 40 20 40 18 40 18 40 25 47 48 25 47 48 25 47 48 26 49 50 26 49 50 26 49 50 2 51 52 2 51 52 2 51 -59.0423 64.9363 -178.9082 43.2757 168.7636 -74.2331 169.7969 -64.7152 52.2881 -66.563 173.5162 54.7674 165.912 45.9912 -72.7577 -178.351 63.5556 -58.1631 -50.9985 -169.0919 69.1894 -0.2349 179.0731 179.5176 -1.1744 -0.1934 -179.961 -179.9438 0.2886 179.3284 -61.0887 59.841 -0.9617 118.6212 -120.4492 -0.295 178.0846 176.6299 -4.9905 90.608 -29.7933 -146.567 -86.3097 153.289 36.5153 172.0257 -8.6016 48.0327 -132.5946 -67.9499 111.4228 -173.5431 63.8337 -52.2071 -48.7451 -171.3683 72.5909 67.049 -55.5741 -171.6149 -21.9115 156.5493 158.7202 -22.8191 -3.5472 177.6053 175.782 -3.0655 26.4757 -155.2151 148.2426 -33.4482 -92.3898 85.9193 50.7781 169.6207 -73.2335 172.4733 -68.6842 48.4617 -68.2397 50.6028 167.7487 -17.5287 161.3434 -139.7421 39.1299 101.1037 -80.0243 -32.4953 149.1534 88.8594 -89.4919 -151.6952 29.9535 -0.8559 178.0806 -179.6212 -0.6847 -177.9197 1.8153 0.5347 -179.7304 -2.3084 179.0477 178.893 0.2491 0.571 -178.8465 179.5576 0.1401 -179.0267 -1.0556 -0.5729 177.3982 -179.4272 0.9232 -0.1953 -179.8448 0.5431 179.6468 -177.4583 1.6454 -0.1378 -179.2411 179.5194 0.416 -179.8071 57.9958 -58.4876 -60.6277 177.1751 60.6917 58.1878 -64.0093 179.5073 179.5149 58.3759 -58.8633 -58.4833 -179.6224 63.1385 59.1035 -62.0356 -179.2747 -178.4474 57.2345 -62.2764 -56.5077 179.1742 59.6633 59.7788 -64.5394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.2435999999998 AuxInfo=1/0/N:22,17,24,25,21,18,20,23,26,14,8,16,10,11,9,13,7,15,6,12,19,5,4,3,2,1/CRV:5.3,6.3,7.3,10.3,12.3,14.3,16.3,17.3,18.3,20.3,21.3,26.1/rA:53O1ONNNCC3CCCC3C3C3C3C3C3CC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;;s3s9;s8;s11;s7s12;s7s9;s4s12;s4s11;s3;s13;s1s5s9;s15;s18s20;s4;s5;s23;s24;s2s25;s6;s8;s8;s9;s10;s10;s14;s16;s17;s17;s17;s18;s20;s21;s22;s22;s22;s5;s23;s23;s24;s24;s25;s25;s26;s26;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5341895 0.0695789 0.0630068 -9.98822 -9.93577 -9.93319 -9.92907 -9.92667 -9.91572 -9.91489 -9.91003 -9.90169 -9.90166 -9.89880 -9.89544 -9.89428 -9.89268 -9.89226 -9.88871 -9.88824 -9.88632 -9.88232 -9.87969 -9.87488 -0.95976 -0.94085 -0.91304 -0.85109 -0.84578 -0.77965 -0.74123 -0.73772 -0.72550 -0.71056 -0.67067 -0.66559 -0.65573 -0.64446 -0.62223 -0.60216 -0.58559 -0.56948 -0.55957 -0.54124 -0.54078 -0.53222 -0.51074 -0.50084 -0.46612 -0.45956 -0.45740 -0.45152 -0.43832 -0.43398 -0.42518 -0.42438 -0.42208 -0.41655 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-0.05454 -0.00140 -0.13072 -0.00807 0.12850 -0.01647 0.01208 0.09893 0.05149 0.01694 -0.02873 0.00728 0.03204 0.03275 -0.02396 -0.12189 0.01929 -0.19073 0.14963 -0.07042 0.00414 0.07208 0.64319 0.69013 -1.35668 0.28324 -0.93412 0.09601 -0.06403 0.22376 0.02904 -0.14249 0.04534 -0.12607 -0.01220 0.40302 0.03521 0.37079 -0.31104 0.18501 0.39424 0.27309 -0.62568 -0.23800 -0.01436 0.09124 -0.18730 -0.01198 0.05161 -0.03784 0.02248 -0.05252 0.01685 0.10773 0.04404 0.09929 -0.44464 0.04295 0.10271 -0.06030 -0.12814 0.10490 -0.09042 0.05884 0.08228 -0.16380 0.05511 -0.03702 -0.07930 0.03133 -0.23650 0.00463 0.00337 0.13984 -0.00363 0.01458 0.05485 0.01513 -0.00375 -0.34083 -0.16489 -0.03172 -0.00305 -0.02044 0.00373 0.00025 -0.00029 -0.00966 0.00285 -0.00101 0.00436 0.00415 0.02269 0.00978 0.00014 -0.03370 0.00041 -0.00327 -0.00082 0.00047 -0.00141 0.00090 -0.00001 -0.00103 0.00017 -0.00070 -0.02470 -0.00058 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 2.5148 -1.5977 4.1770 5.1307 -131.9516 -144.9030 -159.1525 -0.4619 -30.3423 6.1992 13.3841 0.4327 -13.8167 -0.4619 -30.3423 6.1992 507.3630 15.2179 13.0925 28.3670 7.5656 211.4680 3.6905 -1.4572 -7.5519 -27.0364 -19347.1253 -2369.5959 -408.7393 -44.7172 -1956.7056 30.7864 -12.6847 -19.9787 -8.2527 -3318.2621 -3312.6557 -525.5230 174.0995 -18.8756 17.1473 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.2435999999998 AuxInfo=1/0/N:22,17,24,25,21,18,20,23,26,14,8,16,10,11,9,13,7,15,6,12,19,5,4,3,2,1/CRV:5.3,6.3,7.3,10.3,12.3,14.3,16.3,17.3,18.3,20.3,21.3,26.1/rA:53O1ONNNCC3CCCC3C3C3C3C3C3CC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;;s3s9;s8;s11;s7s12;s7s9;s4s12;s4s11;s3;s13;s1s5s9;s15;s18s20;s4;s5;s23;s24;s2s25;s6;s8;s8;s9;s10;s10;s14;s16;s17;s17;s17;s18;s20;s21;s22;s22;s22;s5;s23;s23;s24;s24;s25;s25;s26;s26;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5015260 0.0674082 0.0606846 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= 289 289 289 289 289 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22155 NPrTT= 112255 LenC2= 16932 LenP2D= 51754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 3.79D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 289 289 289 289 289 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1129.11373966914 -1129.13129889630 -0.017559227158 -1129.43835814246 -0.307059246154 -1129.45910501809 -0.020746875630 -1129.60278027046 -0.143675252372 -1129.60646280288 -0.003682532423 -1129.60757368799 -0.001110885107 -1129.60789452406 -0.000320836073 -1129.60790750734 -0.000012983273 -1129.60823444083 -0.000326933497 -1129.60823452057 -0.000000079735 -1129.60823513476 -0.000000614188 -1129.60823544776 -0.000000313004 -1129.60823549062 -0.000000042864 -1129.60823549378 -0.000000003157 -1129.60823549396 -0.000000000183 -1129.60823549402 -0.000000000057 -1129.60823549402 0.000000000005 -1129.60823549 18 1.125657171788e+03 -7.113520580477e+03 2.617430268737e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1238871116. IVT= 320096 IEndB= 320096 NGot= 2818572288 MDV= 1595328953 LenX= 1595328953 LenY= 1595229916 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 49455 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.89389178e-01 -6.28575256e-01 1.64334854e+00 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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012722080 0.021340546 -0.049191757 -0.027083809 0.006368251 -0.023493106 -0.000360306 0.002777931 0.008549317 0.028485648 0.006425015 -0.000739196 0.002089575 0.002733310 -0.002251698 0.005722463 0.002138410 0.012062626 0.008491359 -0.003479957 0.000145123 -0.003834029 0.001485994 -0.002262665 0.009345132 -0.002326260 0.000848476 0.000628310 -0.000460586 0.006633559 -0.014651078 -0.016772144 -0.000227814 -0.017904341 -0.000049658 -0.001250170 -0.007758161 -0.016668526 0.000136658 -0.002401409 -0.006184798 0.001132570 0.019887801 0.012151412 -0.002129118 -0.003129317 -0.013831871 0.000717045 0.003329565 -0.004907517 0.008600220 -0.015075928 -0.001001554 0.001348958 -0.005335168 -0.016919463 0.047683606 0.004605925 0.009312892 -0.000874631 0.009690615 0.008664726 -0.000122898 -0.004573412 0.003094446 -0.000114615 -0.003918457 0.004053199 -0.000373168 -0.002865821 0.000583637 -0.001287437 0.010002646 -0.006702873 0.000268245 0.012745135 -0.000260105 0.004766519 0.004126356 0.000072550 -0.013441537 -0.002617377 -0.007043367 -0.002026901 -0.007528572 -0.003427477 0.005121446 -0.002948757 -0.005094267 0.006840758 -0.001132379 -0.006731648 0.002167358 -0.002755546 0.008235111 -0.010055952 -0.000577532 0.006671345 0.001020932 0.002318054 -0.003755892 -0.000051720 -0.006171984 -0.000369562 0.001871611 0.006466143 -0.000967757 0.000942213 0.000620868 -0.000655714 -0.015024629 -0.006014606 0.001596813 -0.001203764 0.005916493 0.004917754 -0.000864256 -0.000209401 0.005401232 -0.000609561 0.004150865 -0.002912964 0.000082406 0.008329988 0.004957808 -0.005277843 0.008783652 0.005826553 0.003812547 0.004232483 -0.003415242 0.001799834 0.001151714 0.003851859 -0.004879323 -0.005297069 0.005779657 0.005101768 -0.001235839 -0.005830530 0.005663832 0.003440945 -0.001711473 -0.005091276 -0.000023173 0.002912059 -0.006142774 -0.003180223 0.003556355 0.008528134 0.004882625 -0.011139641 0.008072552 -0.000732753 -0.001076964 -0.005927767 -0.007405832 0.008788946 0.010997259 0.049191757 0.009267563 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1129.63309674138 -1129.63314187815 -0.000045136767 -1129.63356649741 -0.000424619263 -1129.63356440218 0.000002095226 -1129.63356740140 -0.000002999220 -1129.63356740717 -0.000000005769 -1129.63356750309 -0.000000095918 -1129.63356751084 -0.000000007752 -1129.63356751106 -0.000000000222 -1129.63356751113 -0.000000000067 -1129.63356751 10 1.123995493137e+03 -7.044935492984e+03 2.584106490513e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1238871116. IVT= 320096 IEndB= 320096 NGot= 2818572288 MDV= 1595328953 LenX= 1595328953 LenY= 1595229916 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 49455 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.754395 -18.727242 -14.043203 -14.026185 -13.985479 -9.994970 -9.940765 -9.940648 -9.935226 -9.930146 -9.927395 -9.924822 -9.913301 -9.911566 -9.906716 -9.906248 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0.842399 0.847847 0.857483 0.859027 0.871112 0.879356 0.898394 0.918016 0.924090 0.940226 0.948143 0.952778 0.960678 0.968912 0.973404 0.984507 0.988405 0.995481 1.008020 1.016471 1.019579 1.031107 1.039084 1.045656 1.047953 1.056441 1.066362 1.089881 1.097461 1.114952 1.123093 1.128869 1.142080 1.144776 1.156778 1.167518 1.169872 1.177657 1.181055 1.202782 1.216110 1.223421 1.234523 1.250735 1.281177 1.292031 1.302002 1.340670 1.350028 1.365095 1.401354 1.426525 1.460178 1.513410 1.523109 1.551996 1.636938 1.642773 1.735688 22.323215 22.465643 22.491524 22.520185 22.534033 22.557780 22.561950 22.582893 22.606067 22.621705 22.622523 22.637210 22.658400 22.660714 22.674116 22.697917 22.708917 22.738680 22.776004 22.798159 22.840512 31.499914 31.525770 31.576277 41.486413 41.576022 29.119147 29.117493 22.046074 22.045531 22.049027 15.957076 15.960141 15.957691 15.958854 15.958797 15.952846 15.955486 15.955670 15.957280 15.953826 15.957107 15.952542 15.957952 15.955479 15.957477 15.954093 15.956517 15.956574 15.952748 15.954942 15.948787 2.442104 2.543958 1.812224 2.075482 1.712232 1.551991 1.497973 1.518733 1.481088 1.499529 1.557586 1.619186 1.613990 1.623557 1.514552 1.644350 1.605319 1.507413 1.561665 1.422857 1.367119 1.481263 1.550531 1.425258 1.365803 1.143277 1.381219 1.274811 1.312691 1.253517 1.371541 1.202336 1.181604 1.083116 1.350879 1.133168 1.198826 1.389662 1.245128 1.362157 1.334720 1.345339 1.329342 1.347486 1.535339 1.066231 1.679860 1.304612 1.400170 1.427252 1.293176 1.270052 1.383609 1.366454 1.370173 1.427809 1.184842 1.425175 1.333735 1.885687 1.590643 1.175363 2.048497 2.046187 1.794532 1.871872 1.305779 1.402136 1.722821 1.442923 1.830034 1.820111 1.540321 1.592076 1.430785 1.231583 1.124325 1.259319 1.287874 1.314836 1.395308 1.230713 1.205664 1.330601 1.113654 1.368318 1.292507 1.470505 1.459870 1.311751 1.347190 1.281535 1.198799 1.373993 1.312828 1.328789 1.309459 1.273971 1.140447 1.405549 1.263052 1.332661 1.310549 1.240227 1.317120 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2.853161 2.923328 2.707238 2.878982 2.995110 2.911163 2.837431 2.884603 2.565226 2.691830 2.725316 2.667787 2.546941 2.897590 2.752715 2.707426 2.761538 2.639034 2.650246 2.666172 2.682884 2.836426 2.730682 2.707094 2.763744 2.859628 2.872053 2.673746 2.794513 2.805201 2.973156 2.881055 2.986004 2.821235 3.217740 3.052205 3.074453 3.053809 2.995652 2.937220 3.805435 3.443286 3.415531 3.948423 4.589103 5.148097 57.408385 57.411617 57.405566 57.399446 57.401315 57.400696 57.403303 57.398250 57.407611 57.398247 57.401562 57.399874 57.395332 57.390662 57.391963 57.391476 57.403497 57.398675 57.398535 57.396288 57.389398 80.072958 80.071708 80.070893 105.851671 105.843908 1.123995493137D+03 PT22780.700S 2017-08-30T14:57:32.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13244 0.85924 0.97127 0.83150 1.26743 1.08191 1.06056 0.42849 0.36835 0.21520 1.13228 0.85955 0.94426 0.88913 1.13048 1.21025 1.12745 0.36365 0.41036 0.34940 1.15939 0.83082 0.82989 0.77802 0.89931 0.90092 1.21449 0.04887 0.04411 0.38313 1.15908 0.83108 0.82537 0.66118 0.97836 0.98676 1.16075 0.04155 0.07219 0.40834 1.15916 0.83112 0.82656 0.69212 1.00813 1.12001 0.99347 0.17066 0.39722 0.14954 1.17437 0.81394 0.72497 0.64331 0.82849 0.83926 0.91921 0.04763 0.03780 0.14408 1.17436 0.81375 0.75103 0.40155 0.92377 0.87750 0.79210 -0.07263 -0.16320 0.12652 1.17421 0.81411 0.72242 0.64919 0.86002 0.90599 0.92975 0.14256 0.17530 0.22481 1.17419 0.81391 0.72553 0.61514 0.89313 0.88467 0.90952 0.12166 0.02502 0.12661 1.17428 0.81410 0.73080 0.65264 0.83190 0.88887 0.93234 0.09279 0.15250 0.21622 1.17419 0.81381 0.74573 0.32783 0.91322 0.91014 0.83753 -0.15947 -0.13467 0.20742 1.17416 0.81356 0.74668 0.47163 0.94265 0.92806 0.82288 0.03953 0.02739 0.22962 1.17428 0.81371 0.75231 0.44351 0.92011 0.92950 0.78366 -0.09567 -0.14885 0.21136 1.17433 0.81389 0.74282 0.57850 0.90586 0.91198 0.80381 0.07828 0.17965 0.24119 1.17420 0.81379 0.76052 0.25199 0.87068 0.93389 0.84674 -0.03413 -0.09165 0.20083 1.17426 0.81407 0.74731 0.53394 0.94189 0.84355 0.85060 0.14467 0.16570 0.26325 1.17423 0.81425 0.73516 0.68821 0.95701 0.83192 0.91585 0.23192 0.11967 0.19299 1.17430 0.81401 0.74644 0.54631 0.93748 0.91825 0.79012 0.17201 0.07823 0.25364 1.17447 0.81393 0.78576 0.24637 0.87305 0.78869 0.85454 0.09710 0.13094 0.04601 1.17428 0.81410 0.74531 0.52853 0.93805 0.91377 0.79981 0.14260 0.07386 0.26436 1.17437 0.81411 0.75204 0.51660 0.91208 0.93838 0.77208 -0.05471 0.13853 0.25518 1.17419 0.81438 0.73762 0.69372 0.78788 0.96479 0.96726 0.09093 0.19634 0.20778 1.17425 0.81425 0.73276 0.61889 0.81158 0.89496 0.95763 0.03608 0.14171 0.23258 1.17425 0.81423 0.72689 0.59327 0.86880 0.88709 0.92507 0.04607 0.14033 0.17252 1.17426 0.81420 0.72795 0.59917 0.87348 0.89004 0.92008 0.09111 0.14631 0.16960 1.17435 0.81422 0.74525 0.58748 0.77520 0.87411 0.96481 0.06854 0.09155 0.24861 0.51788 0.26828 0.51864 0.26781 0.51270 0.23754 0.51889 0.25393 0.52094 0.26253 0.51640 0.24497 0.52109 0.23185 0.51922 0.21507 0.51685 0.25556 0.51921 0.23904 0.51788 0.28786 0.52042 0.24138 0.52074 0.24310 0.52019 0.25810 0.51514 0.25733 0.51569 0.24641 0.51575 0.24699 0.50053 0.19938 0.51350 0.23790 0.52068 0.26491 0.51849 0.29525 0.51573 0.24539 0.51489 0.24907 0.51924 0.29860 0.52361 0.29082 0.52055 0.25421 0.50052 0.16773 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O N N N C C C C C C C C C C C C C C 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5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13251 0.85919 0.97268 0.85558 1.22915 1.10378 1.04605 0.42454 0.40546 0.22871 1.13238 0.85947 0.94891 0.90569 1.12488 1.11274 1.19249 0.40312 0.33356 0.42293 1.15939 0.83085 0.82732 0.77961 0.89473 0.89868 1.21568 0.05531 0.05568 0.39761 1.15915 0.83110 0.82230 0.69671 0.96310 0.96846 1.15769 0.05024 0.09324 0.41517 1.15918 0.83112 0.82478 0.71281 1.01985 1.11227 0.97392 0.22525 0.37662 0.12855 1.17438 0.81396 0.72438 0.64474 0.83036 0.83605 0.91384 0.03884 0.02701 0.16541 1.17438 0.81377 0.75234 0.40602 0.92129 0.88047 0.78109 -0.09074 -0.15623 0.13515 1.17425 0.81411 0.72114 0.66597 0.85724 0.90088 0.91920 0.15419 0.17674 0.20811 1.17426 0.81397 0.72219 0.63609 0.86693 0.88017 0.90371 0.10584 0.01804 0.14191 1.17432 0.81413 0.72952 0.66406 0.81692 0.89834 0.91832 0.08852 0.16638 0.20566 1.17425 0.81387 0.74403 0.36763 0.90320 0.90040 0.82705 -0.16109 -0.13432 0.20628 1.17423 0.81364 0.74347 0.52137 0.92846 0.91262 0.81347 0.01873 0.02247 0.23759 1.17431 0.81373 0.75125 0.46208 0.91313 0.92271 0.78225 -0.11242 -0.14799 0.21458 1.17437 0.81392 0.74158 0.59063 0.90012 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0.23285 0.50843 0.28127 0.51486 0.27009 0.50778 0.24906 0.51038 0.26055 0.51709 0.26692 0.50809 0.25309 0.51625 0.24613 0.51598 0.22291 0.51388 0.26339 0.51624 0.25021 0.50880 0.30008 0.51663 0.25318 0.51532 0.25367 0.51643 0.26911 0.51136 0.25894 0.51026 0.25228 0.51025 0.25306 0.49743 0.20495 0.50827 0.24198 0.51486 0.27191 0.51316 0.30310 0.51129 0.25442 0.51077 0.26245 0.51278 0.30858 0.51503 0.30431 0.51644 0.26122 0.49153 0.17989 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.257653 -0.436168 -0.114869 -0.157160 -0.364367 -0.168966 0.382455 -0.591833 -0.263103 -0.476159 0.358703 -0.186056 0.226374 -0.423692 0.265780 -0.454943 -0.642559 -0.431521 0.207865 -0.374900 -0.211991 -0.632467 -0.390168 -0.344818 -0.385627 -0.325812 0.210292 0.215057 0.243157 0.229070 0.215996 0.238819 0.237617 0.261108 0.222722 0.233548 0.191119 0.230192 0.231010 0.214459 0.229708 0.237466 0.236694 0.297620 0.249755 0.213227 0.183737 0.234291 0.226783 0.178639 0.180653 0.222341 0.328573 0.00000 1.47154159e+00 3.21495669e-02 1.69058562e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7403 0.0817 4.2970 5.6975 -140.8627 -141.9210 -160.9752 -7.2937 -26.9351 4.9554 7.0569 5.9987 -13.0556 -7.2937 -26.9351 4.9554 650.9045 33.7074 17.6689 14.0508 77.6625 195.6217 4.6609 7.7917 -6.6268 -26.0042 -21141.7574 -2534.2819 -421.6648 -285.8522 -1549.1309 90.2786 -69.5813 -38.3577 -82.3705 -3253.8345 -3362.4344 -549.6529 176.7700 -25.1874 22.1625 0 -1129.6335675 9.244E-9 5.836E-6 5.2466519,4.4598728,-9.7065246,-5.4226997,-20.0256185,3.6842095 C01 [X(C21H27N3O2)] 1.4715416 0.0321496 1.6905856 @ -0.000004555 0.000003831 -0.000016302 0.000004832 0.000003112 -0.000001048 0.000005279 0.000005901 0.000011524 0.000008517 -0.000002631 0.000009819 0.000003705 -0.000000814 -0.000012820 0.000001054 0.000011821 -0.000008696 -0.000005964 -0.000009047 0.000000735 0.000012185 0.000005021 -0.000002169 0.000021282 -0.000015474 0.000002841 -0.000018815 0.000003126 -0.000007762 0.000001736 -0.000005754 0.000000246 -0.000002137 0.000005624 -0.000003816 0.000005932 -0.000003024 0.000000909 0.000001277 -0.000002765 -0.000002215 0.000000495 0.000001087 0.000005420 -0.000007554 -0.000002385 -0.000014199 -0.000001326 -0.000020151 -0.000015297 -0.000001435 0.000002793 0.000004297 -0.000005925 0.000010347 0.000018865 -0.000002877 -0.000002288 0.000006038 0.000003289 -0.000000771 0.000004908 -0.000010255 -0.000002617 -0.000007587 -0.000003577 -0.000001046 0.000001891 -0.000002529 -0.000011938 0.000005733 0.000000085 0.000004672 -0.000001697 -0.000001429 0.000003139 0.000000746 -0.000001741 0.000002305 0.000001443 -0.000000380 0.000000050 -0.000004541 -0.000003438 -0.000001985 -0.000004000 -0.000003692 0.000004724 -0.000000692 0.000006106 -0.000000156 -0.000004852 0.000000048 0.000005709 -0.000001124 0.000000229 -0.000002028 0.000003130 0.000000317 0.000000696 0.000000581 -0.000000171 0.000003002 -0.000005375 -0.000001883 0.000005806 -0.000008604 -0.000002101 0.000003999 -0.000004223 0.000001127 -0.000000523 0.000003128 -0.000000207 0.000000434 0.000003559 0.000000002 -0.000000210 0.000006056 0.000001567 -0.000000350 0.000004321 0.000003621 -0.000002083 -0.000001217 -0.000001499 0.000000200 -0.000001143 -0.000000758 -0.000005412 0.000001680 0.000000790 -0.000001052 0.000006504 0.000000390 0.000003373 0.000004451 0.000000963 -0.000001137 -0.000000640 0.000002750 0.000005859 0.000000461 -0.000001024 -0.000000577 0.000005410 0.000001112 -0.000000631 0.000004925 0.000002846 0.000000596 0.000001976 -0.000002613 0.000000475 0.000001817 -0.000003649 -0.000000853 0.000006604 326.2435999999998 AuxInfo=1/0/N:22,17,24,25,21,18,20,23,26,14,8,16,10,11,9,13,7,15,6,12,19,5,4,3,2,1/CRV:5.3,6.3,7.3,10.3,12.3,14.3,16.3,17.3,18.3,20.3,21.3,26.1/rA:53O1ONNNCC3CCCC3C3C3C3C3C3CC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;;s3s9;s8;s11;s7s12;s7s9;s4s12;s4s11;s3;s13;s1s5s9;s15;s18s20;s4;s5;s23;s24;s2s25;s6;s8;s8;s9;s10;s10;s14;s16;s17;s17;s17;s18;s20;s21;s22;s22;s22;s5;s23;s23;s24;s24;s25;s25;s26;s26;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000151195 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C21H27N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.2435999999998 0 1 AuxInfo=1/0/N:22,17,24,25,21,18,20,23,26,14,8,16,10,11,9,13,7,15,6,12,19,5,4,3,2,1/CRV:5.3,6.3,7.3,10.3,12.3,14.3,16.3,17.3,18.3,20.3,21.3,26.1/rA:53O1ONNNCC3CCCC3C3C3C3C3C3CC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;;s3s9;s8;s11;s7s12;s7s9;s4s12;s4s11;s3;s13;s1s5s9;s15;s18s20;s4;s5;s23;s24;s2s25;s6;s8;s8;s9;s10;s10;s14;s16;s17;s17;s17;s18;s20;s21;s22;s22;s22;s5;s23;s23;s24;s24;s25;s25;s26;s26;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7538.inp" -scrdir="/scratch/" chk=000151195-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 000151195 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000210 0.000048 0.096240 0.023742 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.850874e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2207.1999618896 314 732 314 95 95 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 53 53 53 1.00e+00 60 F C21H27N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.2435999999998 AuxInfo=1/0/N:22,17,24,25,21,18,20,23,26,14,8,16,10,11,9,13,7,15,6,12,19,5,4,3,2,1/CRV:5.3,6.3,7.3,10.3,12.3,14.3,16.3,17.3,18.3,20.3,21.3,26.1/rA:53O1ONNNCC3CCCC3C3C3C3C3C3CC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;;s3s9;s8;s11;s7s12;s7s9;s4s12;s4s11;s3;s13;s1s5s9;s15;s18s20;s4;s5;s23;s24;s2s25;s6;s8;s8;s9;s10;s10;s14;s16;s17;s17;s17;s18;s20;s21;s22;s22;s22;s5;s23;s23;s24;s24;s25;s25;s26;s26;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5015260 0.0674082 0.0606846 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22155 NPrTT= 112255 LenC2= 16932 LenP2D= 51754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 3.79D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 289 289 289 289 289 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1129.16839248167 -1129.12161809035 0.046774391321 -1129.44765561414 -0.326037523781 -1129.48163187251 -0.033976258374 -1129.62495899517 -0.143327122663 -1129.63096109103 -0.006002095857 -1129.63296130653 -0.002000215499 -1129.63336631265 -0.000405006119 -1129.63338886061 -0.000022547966 -1129.63349519452 -0.000106333910 -1129.63350049360 -0.000005299079 -1129.63349734510 0.000003148505 -1129.63350173655 -0.000004391451 -1129.63350182884 -0.000000092291 -1129.63350183255 -0.000000003707 -1129.63350183275 -0.000000000207 -1129.63350183283 -0.000000000073 -1129.63350183276 0.000000000068 -1129.63350183 18 1.123995769580e+03 -7.044935934098e+03 2.584106700796e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318736 IEndB= 318736 NGot= 402653184 MDV= 402449999 LenX= 402449999 LenY= 402350962 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 402652336 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= 640000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.08D-14 1.00D-09 XBig12= 7.51D+02 1.79D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.08D-14 1.00D-09 XBig12= 2.71D+02 2.97D+00. 159 vectors produced by pass 2 Test12= 2.08D-14 1.00D-09 XBig12= 9.00D-01 5.59D-02. 159 vectors produced by pass 3 Test12= 2.08D-14 1.00D-09 XBig12= 3.72D-04 1.28D-03. 93 vectors produced by pass 4 Test12= 2.08D-14 1.00D-09 XBig12= 4.74D-08 1.79D-05. 7 vectors produced by pass 5 Test12= 2.08D-14 1.00D-09 XBig12= 4.52D-12 2.15D-07. 2 vectors produced by pass 6 Test12= 2.08D-14 1.00D-09 XBig12= 2.47D-15 3.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 738 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 383.095 -2.553 259.818 4.028 -5.520 158.651 620.159 17.015 475.307 14.018 -18.046 307.577 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9810.200S Sat Sep 2 18:36:52 2017 -18.75439 -18.72724 -14.04320 -14.02618 -13.98548 -9.99497 -9.94076 -9.94064 -9.93523 -9.93015 -9.92739 -9.92482 -9.91330 -9.91156 -9.90671 -9.90625 -9.90311 -9.90101 -9.90085 -9.89950 -9.89658 -9.89639 -9.89638 -9.89189 -9.89054 -9.88654 -0.94050 -0.91986 -0.89733 -0.84144 -0.83994 -0.77450 -0.73536 -0.73258 -0.72160 -0.70748 -0.66888 -0.66152 -0.65244 -0.64236 -0.61873 -0.60218 -0.58371 -0.56574 -0.55682 -0.53814 -0.53557 -0.52936 -0.51098 -0.49848 -0.46511 -0.45799 -0.45228 -0.44721 -0.43595 -0.43254 -0.42216 -0.41912 -0.41646 -0.41342 -0.40963 -0.39528 -0.38668 -0.38040 -0.37777 -0.37431 -0.36618 -0.36521 -0.36152 -0.35831 -0.35428 -0.34343 -0.33772 -0.33324 -0.33018 -0.32634 -0.32387 -0.31966 -0.31393 -0.30959 -0.30796 -0.29842 -0.29175 -0.28813 -0.28017 -0.27005 -0.26688 -0.24949 -0.22000 -0.21128 -0.20691 -0.19597 -0.19329 -0.16434 -0.15787 -0.05650 -0.02134 -0.01353 0.01703 0.03589 0.04154 0.04820 0.07451 0.07780 0.08256 0.08282 0.09060 0.09861 0.10580 0.10773 0.11300 0.11926 0.12029 0.12337 0.12792 0.13097 0.13513 0.13550 0.13966 0.14115 0.14591 0.14721 0.15452 0.15952 0.16168 0.16681 0.16886 0.17276 0.17632 0.18241 0.18799 0.19092 0.19273 0.19786 0.20023 0.20505 0.20992 0.21189 0.21504 0.21744 0.22174 0.22710 0.22913 0.23374 0.23818 0.23925 0.24745 0.25333 0.25635 0.26274 0.26946 0.27468 0.28095 0.28555 0.29285 0.29508 0.29551 0.29800 0.29890 0.30384 0.31125 0.31867 0.32091 0.32434 0.33262 0.33538 0.34202 0.35115 0.35562 0.36225 0.36558 0.36750 0.37243 0.37469 0.37755 0.38322 0.38983 0.39149 0.39352 0.40253 0.40656 0.40868 0.41520 0.41711 0.42212 0.43067 0.43192 0.43945 0.44272 0.44908 0.45560 0.46370 0.47121 0.48441 0.49202 0.49388 0.49897 0.51113 0.51207 0.52357 0.53560 0.54584 0.55376 0.56071 0.56953 0.57552 0.59308 0.60041 0.60665 0.61631 0.62141 0.63574 0.63710 0.64737 0.65333 0.68250 0.68614 0.68778 0.69747 0.70392 0.72583 0.76197 0.77294 0.78312 0.78942 0.80570 0.81712 0.82771 0.83802 0.84240 0.84785 0.85749 0.85903 0.87112 0.87936 0.89838 0.91800 0.92411 0.94023 0.94815 0.95278 0.96069 0.96892 0.97340 0.98451 0.98841 0.99549 1.00802 1.01647 1.01958 1.03111 1.03908 1.04566 1.04795 1.05645 1.06637 1.08989 1.09748 1.11496 1.12310 1.12888 1.14208 1.14477 1.15684 1.16755 1.16989 1.17767 1.18109 1.20282 1.21612 1.22346 1.23455 1.25074 1.28119 1.29203 1.30199 1.34067 1.35004 1.36512 1.40135 1.42653 1.46018 1.51342 1.52311 1.55199 1.63693 1.64277 1.73568 22.32322 22.46565 22.49152 22.52019 22.53403 22.55778 22.56195 22.58289 22.60607 22.62171 22.62253 22.63721 22.65841 22.66072 22.67412 22.69792 22.70892 22.73868 22.77601 22.79816 22.84051 31.49992 31.52578 31.57628 41.48641 41.57602 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.257633 -0.436178 -0.114906 -0.157205 -0.364330 -0.169175 0.382358 -0.591754 -0.263037 -0.475921 0.358734 -0.186079 0.226395 -0.423693 0.265928 -0.454945 -0.642628 -0.431519 0.207799 -0.374977 -0.211974 -0.632419 -0.390156 -0.344752 -0.385558 -0.325766 0.210368 0.215053 0.243119 0.229027 0.215974 0.238747 0.237624 0.261117 0.222727 0.233573 0.191135 0.230203 0.231005 0.214450 0.229697 0.237451 0.236681 0.297605 0.249736 0.213232 0.183709 0.234274 0.226754 0.178606 0.180635 0.222324 0.328567 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 O N N N C C C C C C C C C C C C C C C C C C C C C -0.257633 -0.107611 -0.114906 -0.157205 -0.066725 0.041193 0.382358 -0.133582 -0.034010 -0.021200 0.358734 -0.186079 0.226395 -0.186069 0.265928 -0.193828 0.004807 -0.201316 0.207799 -0.143972 0.002476 0.071410 0.072812 0.073231 0.019802 0.077193 0.00000 1.46822130e+00 -1.92477434e-01 -1.68287404e+00 3.83095096e+02 -2.55336963e+00 2.59818117e+02 4.02796643e+00 -5.52027363e+00 1.58651252e+02 -8.2503 -4.0819 -0.0012 0.0007 0.0012 3.9397 14.4982 17.1130 31.5385 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.9442 17.0176 31.4867 33.5976 50.3107 52.9498 66.0397 76.7117 86.7855 99.9600 134.9152 139.0010 144.7998 153.6175 172.7083 201.5347 203.6732 228.7010 236.2402 252.5656 266.5231 284.9964 295.3904 312.4965 316.6589 322.2288 349.5239 379.6293 392.4664 394.3284 448.3805 461.0161 489.5910 515.2461 532.8819 543.2690 548.8206 561.2408 598.0120 605.8047 611.2224 642.8818 669.7920 679.0973 721.2613 739.4067 748.4462 760.4121 774.1190 787.0625 792.4189 804.3572 814.2300 847.8879 867.8462 880.7473 895.5036 932.1316 947.5036 950.3528 953.9184 970.5244 991.5414 1003.9177 1017.7197 1038.0566 1042.0939 1043.7380 1051.9921 1065.8177 1067.7671 1075.6461 1096.6908 1101.4710 1107.3483 1117.7458 1139.2902 1146.6754 1158.4172 1162.3894 1175.3342 1185.7801 1193.5353 1198.6474 1224.0009 1236.2917 1239.4735 1255.7271 1261.5059 1265.7003 1282.2964 1286.5766 1295.4256 1296.1839 1307.6039 1311.4724 1315.2304 1318.2650 1349.6083 1351.0001 1363.7430 1369.1548 1371.4857 1383.2783 1386.3281 1419.8489 1432.1391 1435.2127 1446.7506 1460.4679 1465.6015 1466.6075 1471.1652 1472.3054 1477.4811 1478.3034 1483.2092 1484.0831 1485.3233 1486.9761 1498.3690 1564.6853 1610.6138 1615.4247 1619.1990 1658.6686 2802.1244 2860.1310 2912.0084 2942.0702 2945.1938 2954.9048 2972.8923 2974.7191 2980.2762 2996.0998 3025.9922 3033.8618 3037.7153 3044.4208 3047.8722 3050.2649 3072.1710 3078.6369 3089.4976 3103.4013 3106.0871 3123.8117 3140.3484 3156.9625 3210.4022 3549.5768 3557.3411 5.7207 5.6681 4.7122 4.0169 2.0661 1.2301 2.6305 5.5342 3.5137 2.6145 2.1350 2.7849 4.4606 2.8572 3.4229 2.2229 1.9368 3.4715 3.2327 3.3863 3.1461 3.0029 3.0608 1.2161 3.9162 3.6996 3.5027 4.3027 4.3433 3.7200 4.0669 3.9987 3.5134 3.4849 3.7928 1.3781 4.5819 3.4388 3.5113 3.7157 3.9400 3.8633 3.5777 3.4492 4.6899 1.6171 1.6094 1.6139 1.7664 3.1555 2.3671 1.5920 3.4484 1.5990 3.1809 1.4331 2.7418 2.5041 2.0910 2.7605 1.5139 2.4676 2.2463 2.5174 4.0582 2.1150 2.3215 3.4267 3.3681 2.2141 2.1779 2.8564 2.8210 1.6513 1.3556 1.3034 1.7986 2.4334 1.5384 1.4870 1.4935 1.3045 1.7139 1.4937 2.2482 1.9015 1.3189 1.3913 1.5633 1.6292 1.6468 1.0921 1.3431 1.5682 1.1317 2.4370 1.3238 1.3951 1.8735 1.3307 2.5987 1.3770 1.5025 1.2520 3.5894 5.9777 1.5345 1.1932 1.1307 1.1128 1.0726 1.0437 1.1525 1.1135 1.1061 2.1163 1.5200 1.0808 1.6990 1.2007 1.4953 6.8407 7.8650 6.5782 8.4571 8.6747 1.0785 1.0571 1.0688 1.0805 1.0698 1.0643 1.0357 1.0627 1.0629 1.0629 1.0907 1.0750 1.0916 1.0980 1.1019 1.0965 1.1016 1.0996 1.0994 1.0983 1.0904 1.0855 1.0915 1.0982 1.0978 1.0778 1.0661 0.0007 0.0010 0.0028 0.0027 0.0031 0.0020 0.0068 0.0192 0.0156 0.0154 0.0229 0.0317 0.0551 0.0397 0.0602 0.0532 0.0473 0.1070 0.1063 0.1273 0.1317 0.1437 0.1574 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