Gaussian 09 GINC-KIMIK2025 CBGUSER 000220353 EM64L-G09RevD.01 6-Dec-2017 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 326.24029999999976 0 1 AuxInfo=1/0/N:26,23,24,15,13,10,21,18,9,8,19,11,17,25,20,14,12,16,6,22,7,5,4,3,1,2/E:(2,3)/CRV:7.3,8.3,11.3,13.2,14.3,15.3,16.3,17.3,18.3,23.1,24.1,25.1/rA:53O1OO1N1CCCCCCCC3CC3CC3C2C3C3C3C3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s6;s5;s5;s12;s7;s1s11s14;s4s7;s12;s14;s19;s18s20;s2s20;s22;s22;s2s3;s25;s6;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s15;s15;s15;s18;s19;s21;s23;s23;s23;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16643.inp" -scrdir="/scratch/" chk=000220353.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000220353 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 18 18 19 19 20 20 21 22 22 23 23 23 24 24 24 25 26 26 26 16 22 25 25 17 6 8 12 13 7 11 27 9 15 17 10 28 29 10 30 31 32 33 16 34 35 14 18 36 37 38 16 19 39 40 41 21 42 20 43 21 22 44 23 24 45 46 47 48 49 50 26 51 52 53 1.2151 1.4822 1.3723 1.2059 1.1545 1.5617 1.5486 1.524 1.5458 1.5641 1.5329 1.1224 1.5497 1.5437 1.4751 1.5291 1.1081 1.1074 1.5288 1.107 1.1078 1.1105 1.1066 1.5138 1.1138 1.112 1.4075 1.4015 1.0961 1.0967 1.0941 1.487 1.4028 1.0972 1.099 1.0948 1.3968 1.0904 1.4001 1.0955 1.4001 1.5204 1.0914 1.5201 1.5298 1.0955 1.0956 1.1058 1.0968 1.0956 1.0978 1.4941 1.101 1.101 1.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 6 6 6 8 8 12 5 5 5 7 7 11 6 6 6 9 9 15 5 5 5 10 10 28 7 7 7 10 10 30 8 8 8 9 9 32 6 6 6 16 16 34 5 5 14 5 5 5 36 36 37 12 12 16 7 7 7 39 39 40 1 1 11 12 12 21 14 14 20 19 19 21 18 18 20 2 2 2 20 20 23 22 22 22 45 45 46 22 22 22 48 48 49 2 2 3 25 25 25 51 51 52 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 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 26 26 26 26 26 26 25 8 12 13 12 13 13 7 11 27 11 27 27 9 15 17 15 17 17 10 28 29 28 29 29 10 30 31 30 31 31 9 32 33 32 33 33 16 34 35 34 35 35 14 18 18 36 37 38 37 38 38 16 19 19 39 40 41 40 41 41 11 14 14 21 42 42 20 43 43 21 22 22 20 44 44 20 23 24 23 24 24 45 46 47 46 47 47 48 49 50 49 50 50 3 26 26 51 52 53 52 53 53 123.5507 109.1511 111.4442 109.3119 112.5014 107.8032 106.4965 114.766 110.9179 106.2716 111.7186 105.2042 107.3782 110.9128 109.6143 112.3591 108.6979 108.2302 106.8822 112.1908 110.0133 109.3348 109.9415 109.7971 105.3347 111.6343 109.4145 109.851 110.037 110.0705 105.6587 110.3556 110.2258 110.1913 110.1815 110.0409 105.7521 115.7091 110.628 109.8811 108.3143 107.5914 104.0321 120.149 121.313 118.4576 111.8239 111.0554 111.9727 106.6063 107.6359 107.4756 121.8138 120.4116 117.7746 111.5485 111.6141 111.7039 106.8631 107.3617 107.4854 119.7065 122.1002 118.1723 120.9312 119.9927 119.0758 120.7285 118.4725 120.7989 118.7618 119.1905 122.0307 120.649 119.5546 119.7964 109.6051 109.6085 100.1392 112.6735 110.872 113.2014 111.7467 112.1164 111.1804 107.6457 106.8763 106.9908 111.1692 111.3797 111.0591 108.1097 106.9883 107.9535 124.1168 107.8572 128.0242 110.4025 112.4583 110.723 107.6409 107.1687 108.2478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A104 A105 4 4 17 17 7 7 1 1 -1 -2 181.8131 estimate D2E/DX2|estimate D2E/DX2 181.8454 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 D155 D156 25 25 25 22 22 8 8 8 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 6 6 8 8 13 13 6 6 6 8 8 8 12 12 12 5 5 5 11 11 11 27 27 27 5 5 5 7 7 7 27 27 27 6 6 6 15 15 15 17 17 17 6 6 6 9 9 9 17 17 17 5 5 5 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 6 6 34 34 35 35 5 5 18 18 5 5 14 14 12 12 19 19 12 12 16 16 12 12 42 42 14 14 43 43 19 19 22 22 19 19 19 21 21 21 2 2 2 20 20 20 24 24 24 2 2 2 20 20 20 23 23 23 2 2 2 3 3 3 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 22 22 22 25 25 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 14 14 14 14 18 18 18 18 16 16 16 16 19 19 19 19 21 21 21 21 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 20 23 24 3 26 7 11 27 7 11 27 7 11 27 10 28 29 10 28 29 10 28 29 14 18 14 18 14 18 36 37 38 36 37 38 36 37 38 9 15 17 9 15 17 9 15 17 16 34 35 16 34 35 16 34 35 10 30 31 10 30 31 10 30 31 39 40 41 39 40 41 39 40 41 9 32 33 9 32 33 9 32 33 8 32 33 8 32 33 8 32 33 1 14 1 14 1 14 16 19 16 19 21 42 21 42 1 11 1 11 20 43 20 43 20 44 20 44 21 22 21 22 18 44 18 44 2 23 24 2 23 24 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 -78.3645 45.78 165.0261 3.7054 -176.7476 49.981 177.7603 -65.8383 -74.8854 52.8939 169.2953 167.6689 -64.5518 51.8496 -55.2353 -177.9589 66.8222 69.0118 -53.7119 -168.9307 -173.8693 63.407 -51.8118 -31.6226 151.6881 -154.5935 28.7173 87.5132 -89.1761 64.8231 -176.2268 -56.0735 -176.6458 -57.6957 62.4576 -55.6943 63.2558 -176.591 -49.2153 -169.2484 72.07 -176.5885 63.3785 -55.3032 67.2173 -52.8158 -171.4974 -45.4877 -169.1215 76.5718 83.9314 -39.7024 -154.0091 -161.2047 75.1614 -39.1453 52.4376 -69.6084 174.8288 173.0153 50.9693 -64.5935 -71.2465 166.7075 51.1447 -179.5633 -60.0956 60.2723 59.0604 178.5281 -61.1039 -57.5455 61.9222 -177.7099 60.8161 -61.1118 -177.4555 -176.4197 61.6524 -54.6913 -60.9777 177.0944 60.7507 -58.6805 63.2736 179.5022 63.0064 -175.0395 -58.8109 179.0542 -58.9917 57.2369 -166.3806 15.25 -41.5446 140.086 70.3484 -108.0209 0.513 -179.5714 177.2959 -2.7886 178.5406 -1.6864 1.797 -178.4301 -169.7316 8.5964 10.3507 -171.3212 1.6373 -178.4367 -178.4438 1.4821 0.3794 -179.5503 -179.3956 0.6747 0.5622 179.0927 -179.362 -0.8315 -1.5669 178.3626 179.9464 -0.1241 176.3574 54.0215 -74.0206 -5.1622 -127.498 104.4598 47.3946 168.3509 -71.9301 169.7285 -69.3152 50.4039 -63.4614 57.4949 177.2139 -61.5288 177.836 57.4743 -177.186 62.1787 -58.183 55.0588 -65.5765 174.0619 115.7241 -4.5156 -125.7572 -64.7521 175.0083 53.7667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 19388 LenP2D= 60431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 3.42D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00228 0.00232 0.00267 0.00374 0.00437 0.00507 0.00617 0.00743 0.00949 0.01228 0.01263 0.01392 0.01572 0.01703 0.01850 0.01995 0.02054 0.02098 0.02102 0.02145 0.02226 0.02711 0.03014 0.03499 0.03872 0.04035 0.04208 0.04497 0.04727 0.04755 0.04831 0.04901 0.05101 0.05236 0.05298 0.05326 0.05478 0.05582 0.05587 0.05629 0.05636 0.05640 0.05701 0.05817 0.06070 0.06354 0.06578 0.06999 0.07265 0.07476 0.07639 0.07657 0.07860 0.08215 0.08295 0.08477 0.08762 0.08925 0.09380 0.09689 0.09941 0.10850 0.12024 0.14082 0.15013 0.15503 0.15587 0.15955 0.15994 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16012 0.16022 0.16029 0.16032 0.16055 0.16095 0.16151 0.16469 0.16857 0.17012 0.18784 0.19442 0.19516 0.22449 0.23651 0.23813 0.24485 0.24754 0.24954 0.25140 0.25238 0.25663 0.26200 0.26960 0.27792 0.28053 0.28147 0.28362 0.28630 0.28993 0.29706 0.29967 0.30049 0.30767 0.31306 0.31641 0.31994 0.32364 0.32421 0.32542 0.32701 0.32847 0.32873 0.32921 0.32961 0.33040 0.33309 0.33442 0.33566 0.33660 0.33790 0.33803 0.33944 0.33988 0.34027 0.34050 0.34131 0.34166 0.34180 0.34188 0.34257 0.34339 0.34627 0.34791 0.35000 0.35168 0.39753 0.41364 0.43895 0.44794 0.45651 0.45921 0.46582 0.54505 0.87113 1.00194 1.26715 RFO step: Lambda=-1.06818735D-07. 1 2 3 0.00146052 0.00000238 0.00000000 0.00000221 0.00000014 0.00000014 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 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 A104 A105 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 D155 D156 2.39406 2.87898 2.64937 2.36112 2.25576 2.97432 2.94368 2.91622 2.95710 2.99205 2.92290 2.10036 2.95726 2.95139 2.80592 2.91154 2.08875 2.09834 2.90817 2.09706 2.08949 2.09199 2.09079 2.89101 2.08480 2.09511 2.69731 2.67645 2.08490 2.08857 2.09193 2.82325 2.68041 2.08663 2.08267 2.08958 2.66143 2.06819 2.65829 2.06831 2.68198 2.90330 2.07091 2.91207 2.91993 2.08662 2.08664 2.07920 2.08563 2.08608 2.08474 2.86698 2.08760 2.07790 2.08464 2.09380 1.90484 1.93834 1.90367 1.98040 1.86741 1.86627 2.01408 1.92802 1.84757 1.97454 1.80549 1.88045 1.92093 1.92217 1.97494 1.88943 1.88602 1.86766 1.98076 1.92459 1.87468 1.93583 1.89681 1.84484 1.96439 1.87430 1.90091 1.91133 1.93796 1.87160 1.91465 1.92835 1.92081 1.91906 1.91401 1.86646 2.01018 1.96862 1.90479 1.87704 1.85445 1.83768 2.10749 2.12733 2.04440 1.96356 1.91549 1.93072 1.87144 1.89439 1.88571 2.12145 2.10931 2.05242 1.92107 1.96341 1.91286 1.87770 1.89020 1.89688 2.09327 2.12896 2.06007 2.12341 2.09557 2.06420 2.12089 2.03637 2.12593 2.05359 2.12112 2.10475 2.11446 2.08613 2.08253 1.91534 1.90941 1.77449 1.99677 1.91559 1.93924 1.90789 1.92233 1.94505 1.87787 1.90595 1.90346 1.92352 1.91642 1.93065 1.90212 1.89731 1.89325 2.17323 1.92182 2.18811 1.90444 1.94721 1.90822 1.90647 1.87138 1.92445 3.19983 3.19809 -1.14245 1.06166 3.11344 0.02732 -3.10682 0.85156 3.11869 -1.13347 -1.34454 0.92260 2.95362 2.88615 -1.12990 0.90112 -0.94150 -3.12544 1.15552 1.23013 -0.95382 -2.95605 -2.99903 1.10021 -0.90202 -0.55218 2.68774 -2.70556 0.53436 1.52294 -1.52033 1.17945 -3.02162 -0.94248 -3.04544 -0.96333 1.11582 -0.91802 1.16409 -3.03995 -0.85068 -2.93251 1.26131 -3.09503 1.10633 -0.98304 1.15858 -0.92325 -3.01262 -0.86755 -3.03136 1.21581 1.42045 -0.74335 -2.77936 -2.87803 1.24135 -0.79466 0.92230 -1.18254 3.07925 3.02399 0.91915 -1.10225 -1.24218 2.93617 0.91477 3.01248 -1.17697 0.93540 0.91156 3.00529 -1.16552 -1.11740 0.97633 3.08870 1.04275 -1.07577 -3.13304 -3.06253 1.10214 -0.95513 -1.04166 3.12301 1.06574 -1.02289 1.10120 -3.13440 1.06053 -3.09857 -1.05098 3.12409 -1.03501 1.01258 -2.78449 0.40119 -0.57322 2.61246 1.38768 -1.70982 0.07676 -3.06310 3.12455 -0.01531 3.04043 -0.09513 -0.00622 3.14141 -3.08331 0.01324 0.05660 -3.13003 0.02315 -3.11567 -3.11677 0.02760 0.02080 -3.13205 -3.12672 0.00362 -0.00858 3.04089 3.13009 -0.10363 -0.01306 3.13976 -3.06344 0.08938 2.68045 0.52682 -1.66664 -0.55594 -2.70956 1.38016 0.83854 2.89829 -1.26988 2.99535 -1.22809 0.88692 -1.10681 0.95294 3.06795 -1.07950 3.10816 1.01915 -3.10661 1.08105 -1.00797 0.95062 -1.14491 3.04926 1.95944 -0.14872 -2.28205 -1.17463 3.00040 0.86707 0.00005 -0.00002 -0.00005 0.00002 0.00002 0.00002 -0.00001 -0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00004 -0.00004 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 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-0.00003 -0.00014 -0.00017 0.00014 0.00004 0.00010 0.00007 -0.00011 0.00012 0.00021 0.00003 -0.00022 -0.00004 0.00015 0.00004 0.00001 -0.00016 -0.00002 -0.00003 -0.00016 0.00009 0.00004 0.00007 -0.00005 0.00003 0.00002 0.00008 -0.00007 -0.00002 0.00001 -0.00002 -0.00029 0.00016 -0.00022 0.00022 0.00006 0.00010 0.00013 -0.00005 -0.00005 0.00007 -0.00002 0.00002 -0.00007 0.00003 -0.00003 0.00005 0.00000 -0.00005 0.00004 -0.00003 0.00009 -0.00009 -0.00002 0.00001 0.00019 0.00003 -0.00021 0.00002 0.00002 -0.00004 0.00001 -0.00019 0.00018 -0.00002 0.00002 -0.00003 0.00004 0.00000 -0.00004 -0.00006 -0.00019 0.00006 0.00022 -0.00012 0.00005 -0.00019 0.00022 -0.00012 -0.00005 0.00029 -0.00015 0.00004 0.00003 -0.00004 0.00004 -0.00001 -0.00006 0.00008 -0.00003 -0.00006 -0.00005 0.00003 0.00015 -0.00034 0.00005 0.00015 0.00018 0.00019 -0.00014 -0.00003 -0.00001 0.00000 0.00071 0.00025 0.00002 0.00010 0.00022 0.00000 0.00008 0.00015 -0.00007 0.00001 0.00015 0.00021 0.00023 0.00008 0.00014 0.00016 0.00001 0.00008 0.00009 0.00096 0.00056 0.00105 0.00065 0.00118 0.00078 0.00126 0.00120 0.00116 0.00119 0.00112 0.00109 0.00122 0.00115 0.00112 -0.00066 -0.00070 -0.00087 -0.00032 -0.00036 -0.00054 -0.00048 -0.00053 -0.00070 -0.00150 -0.00169 -0.00178 -0.00181 -0.00200 -0.00208 -0.00162 -0.00182 -0.00190 0.00053 0.00049 0.00039 0.00063 0.00059 0.00049 0.00049 0.00044 0.00034 -0.00093 -0.00104 -0.00098 -0.00089 -0.00100 -0.00094 -0.00063 -0.00073 -0.00068 -0.00021 -0.00024 -0.00022 -0.00016 -0.00020 -0.00018 -0.00030 -0.00034 -0.00032 -0.00007 0.00003 0.00000 -0.00002 0.00008 0.00005 0.00002 0.00012 0.00009 0.00228 0.00199 0.00245 0.00216 0.00269 0.00240 -0.00045 -0.00034 -0.00007 0.00004 0.00043 0.00035 0.00003 -0.00004 -0.00137 -0.00107 -0.00147 -0.00117 -0.00007 -0.00009 0.00004 0.00001 -0.00007 -0.00031 0.00000 -0.00024 0.00003 -0.00021 0.00005 -0.00019 0.00004 0.00029 0.00028 0.00052 0.00035 0.00048 0.00033 0.00010 0.00023 0.00009 0.00025 0.00020 0.00008 0.00019 0.00014 0.00003 0.00025 0.00021 0.00009 0.00015 0.00006 0.00014 0.00023 0.00014 0.00023 -0.00001 -0.00010 -0.00002 -0.00534 -0.00490 -0.00522 -0.00463 -0.00419 -0.00451 2.39408 2.87902 2.64927 2.36112 2.25572 2.97439 2.94375 2.91628 2.95715 2.99203 2.92299 2.10034 2.95732 2.95145 2.80587 2.91148 2.08875 2.09833 2.90820 2.09703 2.08950 2.09199 2.09080 2.89097 2.08473 2.09514 2.69739 2.67648 2.08490 2.08857 2.09193 2.82327 2.68047 2.08665 2.08266 2.08958 2.66143 2.06817 2.65831 2.06835 2.68192 2.90323 2.07095 2.91217 2.91998 2.08658 2.08662 2.07921 2.08562 2.08610 2.08477 2.86699 2.08768 2.07792 2.08458 2.09406 1.90474 1.93829 1.90390 1.98050 1.86727 1.86625 2.01394 1.92785 1.84772 1.97458 1.80559 1.88052 1.92083 1.92229 1.97515 1.88946 1.88580 1.86762 1.98092 1.92463 1.87468 1.93568 1.89680 1.84481 1.96423 1.87438 1.90095 1.91139 1.93791 1.87162 1.91466 1.92843 1.92074 1.91904 1.91402 1.86644 2.00988 1.96878 1.90458 1.87726 1.85451 1.83778 2.10762 2.12728 2.04435 1.96363 1.91547 1.93074 1.87137 1.89442 1.88568 2.12150 2.10931 2.05237 1.92111 1.96338 1.91294 1.87761 1.89017 1.89689 2.09346 2.12899 2.05987 2.12343 2.09559 2.06415 2.12089 2.03618 2.12611 2.05357 2.12115 2.10472 2.11450 2.08613 2.08250 1.91528 1.90922 1.77455 1.99699 1.91547 1.93929 1.90770 1.92255 1.94493 1.87782 1.90624 1.90331 1.92357 1.91644 1.93061 1.90216 1.89730 1.89319 2.17331 1.92179 2.18805 1.90439 1.94724 1.90837 1.90613 1.87144 1.92461 3.20001 3.19828 -1.14259 1.06163 3.11342 0.02733 -3.10611 0.85181 3.11872 -1.13337 -1.34432 0.92259 2.95369 2.88630 -1.12997 0.90113 -0.94135 -3.12523 1.15574 1.23021 -0.95368 -2.95589 -2.99902 1.10028 -0.90193 -0.55122 2.68830 -2.70451 0.53501 1.52412 -1.51955 1.18071 -3.02043 -0.94132 -3.04425 -0.96221 1.11690 -0.91680 1.16525 -3.03883 -0.85133 -2.93320 1.26044 -3.09535 1.10596 -0.98358 1.15809 -0.92378 -3.01332 -0.86906 -3.03305 1.21404 1.41864 -0.74535 -2.78145 -2.87965 1.23954 -0.79656 0.92283 -1.18205 3.07964 3.02462 0.91974 -1.10176 -1.24170 2.93661 0.91512 3.01155 -1.17802 0.93442 0.91068 3.00429 -1.16646 -1.11803 0.97559 3.08802 1.04254 -1.07601 -3.13326 -3.06269 1.10194 -0.95531 -1.04196 3.12267 1.06542 -1.02297 1.10122 -3.13440 1.06050 -3.09849 -1.05093 3.12411 -1.03489 1.01267 -2.78222 0.40318 -0.57077 2.61463 1.39037 -1.70742 0.07631 -3.06344 3.12448 -0.01527 3.04086 -0.09477 -0.00619 3.14136 -3.08467 0.01217 0.05514 -3.13121 0.02308 -3.11576 -3.11674 0.02761 0.02073 -3.13236 -3.12672 0.00338 -0.00856 3.04067 3.13014 -0.10382 -0.01302 3.14004 -3.06316 0.08990 2.68079 0.52730 -1.66631 -0.55584 -2.70933 1.38024 0.83879 2.89849 -1.26980 2.99554 -1.22795 0.88695 -1.10656 0.95314 3.06804 -1.07935 3.10823 1.01929 -3.10638 1.08119 -1.00774 0.95061 -1.14501 3.04924 1.95410 -0.15362 -2.28727 -1.17925 2.99621 0.86256 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000011 0.008318 0.001461 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.422947e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 18 18 19 19 20 20 21 22 22 23 23 23 24 24 24 25 26 26 26 16 22 25 25 17 6 8 12 13 7 11 27 9 15 17 10 28 29 10 30 31 32 33 16 34 35 14 18 36 37 38 16 19 39 40 41 21 42 20 43 21 22 44 23 24 45 46 47 48 49 50 26 51 52 53 1.2669 1.5235 1.402 1.2495 1.1937 1.5739 1.5577 1.5432 1.5648 1.5833 1.5467 1.1115 1.5649 1.5618 1.4848 1.5407 1.1053 1.1104 1.5389 1.1097 1.1057 1.107 1.1064 1.5299 1.1032 1.1087 1.4274 1.4163 1.1033 1.1052 1.107 1.494 1.4184 1.1042 1.1021 1.1058 1.4084 1.0944 1.4067 1.0945 1.4192 1.5364 1.0959 1.541 1.5452 1.1042 1.1042 1.1003 1.1037 1.1039 1.1032 1.5171 1.1047 1.0996 1.1031 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 6 6 6 8 8 12 5 5 5 7 7 11 6 6 6 9 9 15 5 5 5 10 10 28 7 7 7 10 10 30 8 8 8 9 9 32 6 6 6 16 16 34 5 5 14 5 5 5 36 36 37 12 12 16 7 7 7 39 39 40 1 1 11 12 12 21 14 14 20 19 19 21 18 18 20 2 2 2 20 20 23 22 22 22 45 45 46 22 22 22 48 48 49 2 2 3 25 25 25 51 51 52 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 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 26 26 26 26 26 26 25 8 12 13 12 13 13 7 11 27 11 27 27 9 15 17 15 17 17 10 28 29 28 29 29 10 30 31 30 31 31 9 32 33 32 33 33 16 34 35 34 35 35 14 18 18 36 37 38 37 38 38 16 19 19 39 40 41 40 41 41 11 14 14 21 42 42 20 43 43 21 22 22 20 44 44 20 23 24 23 24 24 45 46 47 46 47 47 48 49 50 49 50 50 3 26 26 51 52 53 52 53 53 119.9658 109.1391 111.059 109.0725 113.4684 106.9947 106.9296 115.3981 110.4671 105.8581 113.133 103.4471 107.7416 110.0615 110.1321 113.1557 108.2562 108.0612 107.0089 113.4894 110.271 107.4111 110.9151 108.6794 105.7017 112.5512 107.3894 108.914 109.5111 111.0369 107.2347 109.7012 110.4863 110.0542 109.9541 109.6646 106.9405 115.1746 112.7934 109.1366 107.5467 106.2521 105.2912 120.7503 121.887 117.1356 112.5036 109.7498 110.6222 107.2258 108.5408 108.0433 121.5504 120.8546 117.595 110.0691 112.4951 109.5985 107.5844 108.3003 108.6833 119.9356 121.9805 118.0336 121.6623 120.0671 118.2698 121.5178 116.6753 121.8067 117.662 121.5314 120.5932 121.1498 119.5267 119.3204 109.7408 109.401 101.6707 114.4065 109.7553 111.1102 109.3139 110.1416 111.443 107.5938 109.2031 109.06 110.2097 109.8026 110.6181 108.9837 108.7078 108.4754 124.5171 110.1121 125.3693 109.1165 111.5669 109.3329 109.2325 107.2224 110.2629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A104 4 17 7 1 -1 183.3366 -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 D154 D155 25 25 25 22 22 8 8 8 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 6 6 8 8 13 13 6 6 6 8 8 8 12 12 12 5 5 5 11 11 11 27 27 27 5 5 5 7 7 7 27 27 27 6 6 6 15 15 15 17 17 17 6 6 6 9 9 9 17 17 17 5 5 5 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 6 6 34 34 35 35 5 5 18 18 5 5 14 14 12 12 19 19 12 12 16 16 12 12 42 42 14 14 43 43 19 19 22 22 19 19 19 21 21 21 2 2 2 20 20 20 24 24 24 2 2 2 20 20 20 23 23 23 2 2 2 3 3 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 25 25 25 25 25 22 22 22 25 25 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 14 14 14 14 18 18 18 18 16 16 16 16 19 19 19 19 21 21 21 21 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 26 26 26 26 26 20 23 24 3 26 7 11 27 7 11 27 7 11 27 10 28 29 10 28 29 10 28 29 14 18 14 18 14 18 36 37 38 36 37 38 36 37 38 9 15 17 9 15 17 9 15 17 16 34 35 16 34 35 16 34 35 10 30 31 10 30 31 10 30 31 39 40 41 39 40 41 39 40 41 9 32 33 9 32 33 9 32 33 8 32 33 8 32 33 8 32 33 1 14 1 14 1 14 16 19 16 19 21 42 21 42 1 11 1 11 20 43 20 43 20 44 20 44 21 22 21 22 18 44 18 44 2 23 24 2 23 24 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 51 52 53 51 52 -65.4575 60.8286 178.3868 1.5653 -178.008 48.7907 178.688 -64.943 -77.0364 52.8609 169.2298 165.3641 -64.7386 51.6303 -53.9437 -179.0747 66.2061 70.4811 -54.6499 -169.369 -171.8317 63.0372 -51.6819 -31.6377 153.996 -155.0171 30.6166 87.2579 -87.1083 67.5777 -173.1262 -54.0 -174.4907 -55.1946 63.9316 -52.5986 66.6975 -174.1763 -48.7403 -168.0202 72.268 -177.3321 63.388 -56.3238 66.3815 -52.8984 -172.6102 -49.7072 -173.6842 69.6611 81.3859 -42.591 -159.2458 -164.8987 71.1243 -45.5304 52.8436 -67.7544 176.428 173.2616 52.6636 -63.154 -71.1718 168.2302 52.4126 172.6027 -67.4357 53.5944 52.2288 172.1905 -66.7794 -64.0223 55.9394 176.9695 59.7451 -61.6369 -179.5098 -175.4701 63.1479 -54.725 -59.6829 178.9351 61.0622 -58.6075 63.0939 -179.5881 60.7637 -177.535 -60.217 178.9969 -59.3017 58.0163 -159.5397 22.9864 -32.843 149.6831 79.5081 -97.9657 4.398 -175.5025 179.0235 -0.8769 174.2038 -5.4504 -0.3563 179.9895 -176.6604 0.7588 3.2432 -179.3376 1.3263 -178.5145 -178.578 1.5812 1.1917 -179.453 -179.1481 0.2072 -0.4917 174.23 179.3409 -5.9374 -0.7485 179.8949 -175.5222 5.1212 153.5782 30.1848 -95.4912 -31.8532 -155.2466 79.0773 48.0449 166.0595 -72.759 171.6209 -70.3645 50.817 -63.4154 54.5992 175.7806 -61.8506 178.0847 58.3927 -177.9958 61.9396 -57.7524 54.4663 -65.5983 174.7097 112.2676 -8.521 -130.7516 -67.3012 171.9102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 326.24029999999976 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0.00008 0.00900 -0.00025 -0.00063 0.00002 0.00086 0.00053 -0.00033 0.00067 0.01007 -0.00623 -0.00718 -0.00127 0.00048 -0.00095 -0.01577 -0.00059 0.00533 0.01959 -0.00333 -0.00335 0.01271 -0.00149 -0.02178 0.03182 0.02323 -0.01875 0.00370 0.02737 0.04296 -0.04291 -0.02332 -0.03281 0.01592 -0.02544 0.01669 -0.01023 -0.01723 -0.00563 -0.00705 0.00183 -0.04526 -0.01129 -0.10361 -0.00466 0.01504 -0.08841 -0.00385 -0.08785 0.00320 0.00229 -0.02206 -0.02125 0.01731 0.00078 0.01606 0.00519 0.01488 -0.00015 0.02510 0.01812 -0.00508 -0.00532 -0.04549 0.00713 0.01354 0.00527 -0.00574 -0.00598 -0.00426 -0.25371 -0.03192 -0.01387 -0.01608 0.02256 -0.44575 0.12814 -0.03158 -0.10137 0.24127 -0.02246 -0.01873 -0.61990 -0.09140 0.00007 -0.09273 -0.00642 -0.25845 -0.04117 -0.07251 -0.00513 -0.11826 -0.38006 0.63654 0.33676 0.29088 0.28190 0.67196 0.41033 0.75211 0.38064 1.23997 -0.41804 0.30638 -0.61335 -0.72060 0.06873 0.03178 -0.18500 0.13529 -0.04677 -0.00993 -0.27337 0.01550 0.10258 0.00504 0.01809 0.06915 0.00188 -0.03169 -0.05949 -0.28256 -0.00725 -0.19525 -0.35483 0.07988 0.36307 0.10248 0.03698 0.02485 -0.10199 0.01726 0.01383 -0.10889 0.09028 -0.02849 0.04390 -0.03032 0.04721 -0.03423 0.06157 -0.08440 0.19439 -0.01563 0.07516 -0.00581 -0.08742 0.07085 -0.00542 0.03414 -0.17834 0.09763 -0.12956 0.03039 0.10304 0.30957 -0.17181 0.05408 0.18558 -0.06902 0.00867 -0.17228 0.13381 0.00201 -0.11642 0.06651 0.00887 0.14592 0.02479 0.00201 -0.16031 0.11825 -0.13206 -0.08953 -0.01580 -0.04243 0.07347 0.02708 0.68117 0.02425 -0.01148 -0.02825 0.00626 0.32220 -0.14923 0.06070 -0.01511 -0.25203 0.04020 -0.06198 0.13097 0.01931 -0.05345 0.13762 0.06833 0.02268 -0.20137 0.08242 -0.17637 0.00254 0.44765 0.18669 -0.20431 -0.84615 -0.65880 0.52824 0.31335 -0.32681 -0.24683 0.69449 0.45179 0.25486 -0.01597 0.34940 0.07452 -0.12502 -0.00336 -0.04905 0.02305 0.13336 0.15089 -0.94198 1.22803 -0.09526 -0.26858 -0.62063 -0.50111 -0.03033 -0.51133 0.25070 -0.05690 -0.32224 -0.19280 -0.98223 -0.11113 0.00579 0.28218 -0.47804 -0.09779 -0.19532 0.09589 -0.04837 0.05798 0.01520 0.19718 0.03867 -0.19811 0.15293 -0.03369 -0.02548 -0.18869 0.04898 -0.13497 -0.11044 -0.03450 0.03457 -0.09765 0.09141 -0.22779 0.01648 0.07772 -0.03186 -0.09593 0.00621 0.01207 0.00869 -0.00137 0.00596 -0.11346 -0.02951 0.00303 -0.03655 0.01614 -0.00539 -0.00190 0.00551 -0.00331 -0.00323 -0.00219 -0.00208 0.00235 0.00323 0.00103 0.00025 -0.02361 -0.01285 -0.00055 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 2.5258 -1.6507 4.9218 5.7731 -121.8119 -161.8015 -160.6606 -3.2917 -1.4788 -3.9966 26.2795 -13.7102 -12.5693 -3.2917 -1.4788 -3.9966 -12.8387 -44.6682 6.4223 -14.9378 -15.9074 -8.0785 2.2002 0.2200 27.2438 27.2912 -7814.3681 -2421.2133 -1757.9831 -40.8314 -6.4460 -238.1886 115.0540 40.0255 63.0678 -1686.4302 -1678.4771 -680.2795 -30.5369 -17.0739 -84.0203 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.24029999999976 AuxInfo=1/0/N:26,23,24,15,13,10,21,18,9,8,19,11,17,25,20,14,12,16,6,22,7,5,4,3,1,2/E:(2,3)/CRV:7.3,8.3,11.3,13.2,14.3,15.3,16.3,17.3,18.3,23.1,24.1,25.1/rA:53O1OO1N1CCCCCCCC3CC3CC3C2C3C3C3C3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s6;s5;s5;s12;s7;s1s11s14;s4s7;s12;s14;s19;s18s20;s2s20;s22;s22;s2s3;s25;s6;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s15;s15;s15;s18;s19;s21;s23;s23;s23;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3608448 0.1330811 0.1266309 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= 305 306 306 306 306 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 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= 19318 LenP2D= 60025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 3.63D-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= 304 304 304 304 305 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1132.89007071769 -1132.92229149734 -0.032220779650 -1133.24823991527 -0.325948417934 -1132.21438944931 1.033850465964 -1133.35986271144 -1.145473262125 -1133.45629220443 -0.096429492999 -1133.45852433360 -0.002232129162 -1133.45864988590 -0.000125552308 -1133.45870636059 -0.000056474688 -1133.45871427014 -0.000007909544 -1133.45865212242 0.000062147712 -1133.45866052512 -0.000008402696 -1133.45865734347 0.000003181647 -1133.45866094142 -0.000003597947 -1133.45866107040 -0.000000128980 -1133.45866107257 -0.000000002174 -1133.45866107291 -0.000000000337 -1133.45866107303 -0.000000000120 -1133.45866107303 -0.000000000001 -1133.45866107 19 1.129049533411e+03 -7.584970033529e+03 2.850114671027e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318212 IEndB= 318212 NGot= 939524096 MDV= 939321435 LenX= 939321435 LenY= 939222398 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. 9.93721545e-01 -6.49429154e-01 1.93638065e+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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023358879 0.061152874 -0.038331032 -0.009810469 0.010583249 0.015999740 0.035392672 -0.031747751 -0.051448815 -0.068654234 -0.005176707 -0.054497121 0.005256986 -0.001694468 0.006531013 0.006466184 0.001044769 0.006752584 0.006187901 -0.002504406 -0.002116352 -0.003520797 -0.002361106 0.004929530 0.000722551 -0.009010377 -0.002600900 -0.003771572 -0.009199864 0.000795739 0.015507501 0.005295086 -0.000311472 0.007696871 -0.005475751 0.000912697 -0.000808578 0.005184150 0.002083921 -0.000735422 0.004636463 -0.002831102 0.002350243 0.004567236 -0.007965888 0.017614050 -0.049150171 0.030134316 0.063623913 0.004086360 0.050119452 0.000502808 -0.003886969 0.003661364 -0.005258592 0.004911544 -0.002418347 -0.004082735 0.003805287 -0.005891001 -0.004193057 -0.006599178 0.006357345 -0.002852854 0.001630741 0.002951739 0.006177003 -0.005091505 -0.017916955 -0.001028542 0.009587385 0.001828256 -0.026677279 0.015529530 0.039651302 -0.013026482 -0.010756497 0.009734146 -0.005417688 -0.002641033 -0.003352506 0.002437102 0.001049625 0.000025760 0.001764945 0.001369647 -0.000949081 0.000837732 0.003107248 0.001675853 -0.000463782 0.001878243 -0.000890113 0.001988385 0.000793608 0.000325978 0.001135548 -0.000068963 0.000034954 -0.005855776 0.001544387 0.004951370 -0.002616716 -0.001350819 -0.001173227 -0.001596202 0.005103406 -0.000631938 -0.003614657 -0.003274657 0.003268292 0.008739574 -0.001090785 0.001609087 -0.000891215 -0.004027344 -0.002917911 0.000556859 0.001240693 -0.002685453 0.004444393 -0.000760367 0.006303929 -0.000985520 -0.001753011 0.000875620 0.001983307 0.000247375 0.000223396 -0.000818692 -0.000699154 0.000812676 -0.006864603 0.001838356 0.001124014 0.001529911 0.006454543 0.000757388 -0.000838716 0.003458580 0.002379118 -0.004113743 -0.001018310 -0.003588417 0.003629624 0.004148034 -0.002136157 0.002196368 -0.001798647 0.003546146 -0.000668030 -0.001690854 -0.002907636 0.001993214 0.001660767 -0.001558204 0.001789190 -0.003080491 -0.001237096 0.068654234 0.014687338 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1133.47956607188 -1133.47959072995 -0.000024658079 -1133.47958830366 0.000002426300 -1133.47959099575 -0.000002692090 -1133.47959105130 -0.000000055558 -1133.47959106418 -0.000000012872 -1133.47959106589 -0.000000001710 -1133.47959106603 -0.000000000148 -1133.47959106609 -0.000000000058 -1133.47959107 9 1.127708044394e+03 -7.524193536522e+03 2.820664118765e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318212 IEndB= 318212 NGot= 939524096 MDV= 939321435 LenX= 939321435 LenY= 939222398 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 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 -18.796656 -18.751212 -18.745778 -14.003019 -10.023264 -9.983200 -9.978265 -9.959288 -9.935057 -9.934965 -9.930321 -9.925584 -9.920117 -9.915260 -9.913521 -9.912356 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0.132754 0.136264 0.137285 0.142935 0.144627 0.148751 0.151435 0.156597 0.156768 0.161162 0.164033 0.167531 0.170270 0.173635 0.176135 0.180888 0.183693 0.187984 0.191766 0.193061 0.196209 0.199993 0.200568 0.204280 0.208943 0.211105 0.219049 0.224140 0.229465 0.234030 0.242445 0.248136 0.250156 0.255122 0.257201 0.264744 0.267178 0.271911 0.281106 0.284589 0.288200 0.293062 0.301133 0.306245 0.312629 0.317961 0.325646 0.332062 0.335215 0.339357 0.340791 0.344734 0.352182 0.358901 0.362929 0.370693 0.374156 0.378876 0.385465 0.385866 0.391179 0.392867 0.401178 0.404832 0.415098 0.416193 0.425671 0.427712 0.434732 0.439832 0.446980 0.451780 0.459757 0.469880 0.470591 0.482924 0.489972 0.498106 0.502901 0.508509 0.515990 0.521385 0.526589 0.536566 0.543601 0.551845 0.568012 0.575728 0.578955 0.583263 0.601733 0.611659 0.617588 0.624549 0.637408 0.639215 0.654855 0.666761 0.678880 0.690922 0.694659 0.711001 0.722591 0.733011 0.758377 0.779702 0.799376 0.806732 0.821904 0.836877 0.838245 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15.956707 15.954984 15.957104 15.955657 15.955169 15.955269 2.479783 2.611347 2.784005 2.050584 1.513672 1.483823 1.499827 1.476184 1.412884 1.603516 1.565368 1.491890 1.529920 1.358446 1.404436 1.431218 1.461108 1.533469 1.441006 1.659031 1.395643 1.290799 1.537373 1.500134 1.171696 1.355550 1.144847 1.303682 1.141132 1.326053 1.409385 1.164725 1.508777 1.160307 1.248967 1.249221 1.234712 1.333010 1.177305 1.481339 1.251624 1.148711 1.342580 1.406193 1.149421 1.260558 1.324843 1.296288 1.417847 1.376408 1.259375 1.280612 1.447004 1.374014 1.354699 1.292196 1.457142 1.751704 1.447303 1.836341 1.665928 1.580106 1.500041 1.518934 2.323868 1.323478 1.709212 2.091690 2.328025 1.733429 1.510654 2.234394 1.709624 1.790949 1.815647 1.996686 1.342803 1.143358 1.280567 1.267967 1.503565 1.256155 1.302511 1.371483 1.281002 1.265962 1.209492 1.155092 1.174981 1.128997 1.161590 1.179778 1.193932 1.272148 1.322582 1.263235 1.217450 1.263898 1.442140 1.490540 1.193740 1.275538 1.171029 1.381519 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2.989746 3.036439 2.846955 3.073603 2.936143 3.011277 2.870989 2.859743 2.651425 2.753516 2.702235 2.883872 2.675442 2.870690 2.743579 2.905738 2.743685 2.945330 2.754362 2.768698 2.748649 2.703287 2.722684 2.784886 2.737545 2.972160 2.775561 2.851737 2.838626 2.826986 2.922735 2.853444 2.910145 2.838548 3.212118 3.334768 3.106189 3.172813 3.603434 2.903251 3.301643 3.057657 3.176803 3.113941 5.164353 5.188206 5.249937 57.412629 57.405475 57.419177 57.415421 57.411504 57.415326 57.399329 57.390146 57.397776 57.401916 57.404397 57.390813 57.391538 57.401349 57.383790 57.388327 57.394966 57.392731 57.412474 57.401436 57.401053 57.390069 80.059196 105.843125 105.846254 105.842003 1.127708044394D+03 PT18160.500S Wed Dec 6 01:27:16 2017 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 0.85921 0.97206 0.84664 1.33044 1.07411 1.00183 0.41562 0.25054 0.29790 1.13234 0.85930 0.94415 0.90169 1.20287 1.01855 1.22327 0.42787 0.15206 0.43211 1.13244 0.85922 0.97164 0.84295 1.08974 1.26687 1.06026 0.31543 0.40192 0.25855 1.16033 0.82963 0.94456 0.73913 0.99916 0.82497 0.92909 0.16299 0.20319 0.18227 1.17430 0.81382 0.71635 0.56208 0.85950 0.87612 0.86266 0.01313 -0.01860 -0.04973 1.17434 0.81393 0.71460 0.65067 0.89963 0.85635 0.85576 0.17612 -0.02386 0.02428 1.17432 0.81389 0.72879 0.50264 0.83897 0.89824 0.86852 -0.07403 -0.04371 -0.02679 1.17427 0.81411 0.71967 0.66416 0.91706 0.86155 0.88960 0.22408 0.09210 0.14268 1.17429 0.81412 0.72167 0.66620 0.90057 0.85605 0.90703 0.16226 0.11118 0.16924 1.17423 0.81419 0.71838 0.64981 0.90669 0.90135 0.87090 0.15986 0.15387 0.07644 1.17420 0.81401 0.71891 0.69343 0.88566 0.88808 0.92893 0.15442 0.12191 0.23957 1.17435 0.81361 0.75305 0.42404 0.91254 0.86084 0.82825 -0.14518 -0.04877 -0.05267 1.17422 0.81415 0.72430 0.72211 0.92715 0.91149 0.88293 0.24417 0.21500 0.17472 1.17427 0.81360 0.74554 0.49614 0.92202 0.87381 0.84506 -0.03303 0.03063 0.07463 1.17421 0.81421 0.72385 0.73258 0.87873 0.93270 0.91179 0.16723 0.23407 0.20070 1.17453 0.81361 0.79083 0.33720 0.93751 0.83577 0.72988 0.14723 0.09602 0.15057 1.17459 0.81349 0.78013 0.34894 0.90281 0.79193 0.85366 0.14903 0.23464 0.20975 1.17430 0.81389 0.74740 0.55879 0.92607 0.87586 0.84419 0.05445 0.20032 0.24536 1.17432 0.81376 0.74727 0.62671 0.92221 0.87402 0.83618 0.17384 0.22204 0.19627 1.17434 0.81381 0.75493 0.40756 0.90182 0.87080 0.83871 -0.16406 -0.11174 -0.00514 1.17435 0.81388 0.74990 0.58303 0.94037 0.86259 0.82543 0.12858 0.17382 0.16885 1.17448 0.81375 0.74874 0.51130 0.84418 0.77176 0.89850 0.03333 0.00256 -0.00258 1.17417 0.81428 0.72389 0.71233 0.93613 0.95244 0.85410 0.22974 0.23263 0.12622 1.17422 0.81418 0.72851 0.69564 0.92156 0.88447 0.92140 0.20901 0.16469 0.21946 1.17456 0.81396 0.81165 0.19545 0.83183 0.81728 0.83207 0.09319 0.07308 0.08113 1.17414 0.81431 0.72657 0.71297 0.90579 0.93204 0.92055 0.18970 0.20540 0.20757 0.51056 0.28215 0.51733 0.28016 0.51438 0.27901 0.51349 0.27994 0.51283 0.26233 0.51123 0.23753 0.51426 0.28309 0.50615 0.24753 0.50634 0.23238 0.51663 0.24404 0.51384 0.25410 0.51659 0.26250 0.51188 0.24767 0.51422 0.25503 0.51405 0.26191 0.52054 0.24439 0.51117 0.21132 0.51742 0.23934 0.51256 0.26399 0.51343 0.26144 0.50225 0.20799 0.51235 0.25515 0.51315 0.26300 0.51152 0.25158 0.50437 0.24916 0.50633 0.23457 0.50540 0.25349 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 O N C C C C C C C C C C C 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 1.13254 0.85914 0.97580 0.86765 1.32323 1.02796 1.01418 0.43038 0.29832 0.28798 1.13244 0.85922 0.95040 0.91498 1.20494 0.99586 1.20352 0.44024 0.18432 0.41399 1.13254 0.85913 0.97613 0.86456 1.05421 1.28098 1.04001 0.30272 0.43260 0.28304 1.16044 0.82958 0.95231 0.76441 0.96972 0.82475 0.91377 0.17590 0.21584 0.19579 1.17435 0.81384 0.71539 0.58163 0.84949 0.86990 0.85517 0.02593 -0.01600 -0.04277 1.17437 0.81393 0.71532 0.65892 0.90078 0.84371 0.85395 0.16072 -0.01023 0.01893 1.17437 0.81390 0.72720 0.52294 0.83185 0.88726 0.86214 -0.05714 -0.03320 -0.02538 1.17429 0.81412 0.71971 0.66736 0.91454 0.85698 0.88837 0.20768 0.08305 0.15440 1.17431 0.81413 0.72243 0.66947 0.89450 0.86355 0.89400 0.15648 0.12582 0.15126 1.17425 0.81420 0.71897 0.65136 0.90680 0.89220 0.87228 0.16570 0.13644 0.08531 1.17422 0.81402 0.71906 0.70117 0.87706 0.88661 0.93137 0.15350 0.13487 0.23184 1.17440 0.81363 0.75200 0.46692 0.90608 0.82850 0.84040 -0.15697 0.02169 -0.10629 1.17427 0.81417 0.72336 0.73046 0.91949 0.89728 0.88354 0.23662 0.19945 0.18796 1.17431 0.81364 0.74425 0.51813 0.91780 0.84762 0.85375 -0.04923 0.07173 0.00986 1.17425 0.81424 0.72385 0.73688 0.86755 0.93363 0.90390 0.16690 0.24112 0.18713 1.17462 0.81365 0.78834 0.38638 0.92560 0.77437 0.75864 0.13495 0.11415 0.12702 1.17465 0.81355 0.78431 0.37339 0.88215 0.78265 0.84026 0.14928 0.23950 0.20240 1.17433 0.81392 0.74647 0.58044 0.92028 0.85205 0.85805 0.04674 0.21174 0.23902 1.17434 0.81377 0.74706 0.64975 0.91811 0.84237 0.85970 0.15216 0.22917 0.19359 1.17438 0.81385 0.75389 0.43122 0.89630 0.84465 0.84959 -0.18343 -0.02039 -0.06748 1.17438 0.81390 0.75009 0.58469 0.93659 0.83542 0.83902 0.13747 0.18443 0.15745 1.17456 0.81376 0.74612 0.53848 0.84268 0.72036 0.91589 0.04871 0.01287 0.00221 1.17420 0.81428 0.72328 0.72188 0.92863 0.92831 0.87002 0.23251 0.20880 0.14942 1.17425 0.81420 0.72722 0.70221 0.92109 0.89777 0.89332 0.21131 0.19136 0.18243 1.17468 0.81399 0.81396 0.22571 0.81146 0.82675 0.78718 0.08965 0.05838 0.09684 1.17417 0.81434 0.72704 0.71855 0.90848 0.89826 0.93706 0.19199 0.18095 0.21755 0.51471 0.28897 0.51753 0.27849 0.51329 0.28911 0.51265 0.28807 0.51337 0.26132 0.51196 0.23978 0.51377 0.28592 0.50938 0.23337 0.50724 0.23850 0.51311 0.25144 0.51050 0.26208 0.51136 0.27362 0.50932 0.25540 0.51123 0.25067 0.51007 0.27471 0.51863 0.24928 0.51030 0.20544 0.51459 0.23430 0.50896 0.26238 0.51004 0.27307 0.50569 0.21246 0.50967 0.26122 0.50879 0.26966 0.51020 0.25378 0.50283 0.25016 0.50688 0.24465 0.50354 0.25163 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 O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.217188 -0.299929 -0.225919 -0.002508 0.173069 -0.130398 0.296057 -0.480490 -0.465950 -0.417515 -0.623731 0.459630 -0.766604 0.098151 -0.749456 0.002268 -0.242150 -0.443047 -0.580012 0.507411 -0.413458 0.184360 -0.751322 -0.715163 0.301404 -0.768390 0.196323 0.203975 0.197592 0.199276 0.225306 0.248262 0.200311 0.257246 0.254261 0.235450 0.227423 0.215021 0.235272 0.238098 0.215225 0.232087 0.284253 0.251107 0.228658 0.216884 0.281859 0.229115 0.221551 0.236023 0.247011 0.248463 0.244826 0.00000 8.85754310e-01 -4.54444634e-01 2.37191967e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2514 -1.1551 6.0288 6.5383 -120.8231 -157.0173 -164.7473 -2.2347 0.1415 -2.3820 26.7061 -9.4880 -17.2181 -2.2347 0.1415 -2.3820 -6.4043 -29.5360 36.6463 -26.9787 -16.8230 -13.5590 2.9403 2.5805 33.7388 17.0971 -7982.1028 -2323.8747 -1888.6710 88.5024 45.1651 -23.6734 79.6854 10.4183 -5.4308 -1642.5445 -1720.8450 -743.9131 0.7709 12.8090 -38.3081 0 -1133.4795911 8.876E-9 1.99E-5 19.855343,-7.0541024,-12.8012406,-1.6614655,0.1052257,-1.7709954 C01 [X(C22H27N1O3)] 0.8857543 -0.4544446 2.3719197 @ -0.000014592 0.000021304 -0.000047615 -0.000010265 -0.000016240 -0.000069502 0.000032417 -0.000014890 0.000000513 -0.000003613 -0.000008871 -0.000015500 -0.000008987 -0.000003282 -0.000005318 0.000035106 -0.000024533 -0.000022487 -0.000045504 0.000030218 0.000019399 0.000014677 -0.000001674 -0.000015643 0.000019996 -0.000002749 0.000004574 -0.000014888 0.000023228 0.000018320 0.000005780 0.000003923 -0.000009630 -0.000001386 -0.000042332 0.000060747 -0.000006285 0.000002944 0.000008278 0.000005154 0.000021040 -0.000045613 0.000009420 0.000002758 0.000007672 0.000000119 -0.000022653 0.000068064 0.000015191 0.000025005 0.000030097 0.000037600 0.000017969 -0.000016432 -0.000001520 0.000018350 0.000005895 -0.000027953 -0.000053192 0.000052065 -0.000015866 0.000039514 -0.000034321 0.000016565 -0.000031525 0.000022753 -0.000026570 0.000017554 -0.000031345 0.000007761 0.000024626 0.000006653 -0.000019075 0.000037043 0.000034923 0.000061679 -0.000013641 0.000006831 -0.000007796 0.000003750 -0.000003781 -0.000011026 -0.000014320 0.000002570 -0.000007740 0.000003938 -0.000001153 -0.000005688 0.000004604 -0.000002751 -0.000001496 -0.000008690 0.000004013 -0.000001525 -0.000000769 -0.000006552 0.000006207 0.000002372 0.000004878 -0.000000265 0.000004533 0.000001275 -0.000004479 -0.000004349 0.000012615 -0.000008363 0.000003354 0.000010481 -0.000005198 -0.000005346 0.000005650 0.000000937 0.000000880 0.000002055 0.000005216 -0.000002257 -0.000003986 -0.000002967 0.000003712 -0.000001763 0.000005150 0.000006576 -0.000002996 -0.000003858 -0.000005789 0.000001797 0.000001183 0.000004717 -0.000020391 -0.000006836 -0.000023548 -0.000012623 0.000005454 -0.000003462 0.000022913 -0.000005015 -0.000003187 -0.000019187 0.000024004 -0.000003335 -0.000000854 -0.000000947 -0.000004324 -0.000002754 0.000003000 -0.000010627 -0.000003854 0.000000951 -0.000007796 0.000007445 -0.000033237 0.000015136 -0.000001233 -0.000004196 -0.000007400 0.000004354 -0.000006427 0.000001734 -0.000029549 326.24029999999976 AuxInfo=1/0/N:26,23,24,15,13,10,21,18,9,8,19,11,17,25,20,14,12,16,6,22,7,5,4,3,1,2/E:(2,3)/CRV:7.3,8.3,11.3,13.2,14.3,15.3,16.3,17.3,18.3,23.1,24.1,25.1/rA:53O1OO1N1CCCCCCCC3CC3CC3C2C3C3C3C3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s6;s5;s5;s12;s7;s1s11s14;s4s7;s12;s14;s19;s18s20;s2s20;s22;s22;s2s3;s25;s6;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s15;s15;s15;s18;s19;s21;s23;s23;s23;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000220353 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C22H27NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.24029999999976 0 1 AuxInfo=1/0/N:26,23,24,15,13,10,21,18,9,8,19,11,17,25,20,14,12,16,6,22,7,5,4,3,1,2/E:(2,3)/CRV:7.3,8.3,11.3,13.2,14.3,15.3,16.3,17.3,18.3,23.1,24.1,25.1/rA:53O1OO1N1CCCCCCCC3CC3CC3C2C3C3C3C3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s6;s5;s5;s12;s7;s1s11s14;s4s7;s12;s14;s19;s18s20;s2s20;s22;s22;s2s3;s25;s6;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s15;s15;s15;s18;s19;s21;s23;s23;s23;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6280.inp" -scrdir="/scratch/" chk=000220353-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000220353 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000405 0.000095 0.115417 0.023737 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.993537e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2442.3418443250 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 C22H27NO3 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 0 326.24029999999976 AuxInfo=1/0/N:26,23,24,15,13,10,21,18,9,8,19,11,17,25,20,14,12,16,6,22,7,5,4,3,1,2/E:(2,3)/CRV:7.3,8.3,11.3,13.2,14.3,15.3,16.3,17.3,18.3,23.1,24.1,25.1/rA:53O1OO1N1CCCCCCCC3CC3CC3C2C3C3C3C3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s6;s5;s5;s12;s7;s1s11s14;s4s7;s12;s14;s19;s18s20;s2s20;s22;s22;s2s3;s25;s6;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s15;s15;s15;s18;s19;s21;s23;s23;s23;s24;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3608448 0.1330811 0.1266309 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= 19318 LenP2D= 60025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 3.63D-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= 304 305 305 305 305 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1132.91939772663 -1132.85514516973 0.064252556896 -1133.21328017753 -0.358135007795 -1133.15098494601 0.062295231516 -1133.41098601823 -0.260001072217 -1133.47412642426 -0.063140406034 -1133.47783487714 -0.003708452882 -1133.47930414293 -0.001469265785 -1133.47944595724 -0.000141814309 -1133.47945851251 -0.000012555270 -1133.47938818104 0.000070331465 -1133.47939356439 -0.000005383344 -1133.47938981778 0.000003746608 -1133.47939670835 -0.000006890567 -1133.47939702085 -0.000000312507 -1133.47939702958 -0.000000008725 -1133.47939702996 -0.000000000379 -1133.47939703013 -0.000000000170 -1133.47939703017 -0.000000000041 -1133.47939703 19 1.127708978532e+03 -7.524194004688e+03 2.820663784801e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318736 IEndB= 318736 NGot= 939524096 MDV= 939320911 LenX= 939320911 LenY= 939221874 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= 939523248 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= 760000000 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= 4.17D+02 9.52D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.08D-14 1.00D-09 XBig12= 2.25D+02 3.98D+00. 159 vectors produced by pass 2 Test12= 2.08D-14 1.00D-09 XBig12= 9.46D-01 6.81D-02. 159 vectors produced by pass 3 Test12= 2.08D-14 1.00D-09 XBig12= 4.33D-04 1.53D-03. 91 vectors produced by pass 4 Test12= 2.08D-14 1.00D-09 XBig12= 5.64D-08 3.84D-05. 6 vectors produced by pass 5 Test12= 2.08D-14 1.00D-09 XBig12= 7.15D-12 3.36D-07. 3 vectors produced by pass 6 Test12= 2.08D-14 1.00D-09 XBig12= 4.56D-15 3.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.41D-14 Solved reduced A of dimension 736 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.660 6.307 224.719 1.945 -15.261 207.742 488.338 23.657 417.751 9.403 -70.411 400.053 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12174.400S Wed Dec 6 02:18:18 2017 -18.79667 -18.75121 -18.74578 -14.00302 -10.02328 -9.98321 -9.97826 -9.95927 -9.93505 -9.93495 -9.93030 -9.92559 -9.92011 -9.91527 -9.91352 -9.91236 -9.91026 -9.90843 -9.90657 -9.90527 -9.90498 -9.90361 -9.90105 -9.89838 -9.89183 -9.88439 -0.99528 -0.94104 -0.92258 -0.83024 -0.80418 -0.78270 -0.74924 -0.72787 -0.72284 -0.69008 -0.67836 -0.67151 -0.66308 -0.62792 -0.62398 -0.61695 -0.57899 -0.57702 -0.56757 -0.55062 -0.54344 -0.51417 -0.50150 -0.46111 -0.45520 -0.44128 -0.43412 -0.43212 -0.42765 -0.42037 -0.40807 -0.40770 -0.40355 -0.39841 -0.38835 -0.38373 -0.37834 -0.37706 -0.37289 -0.36722 -0.36358 -0.36333 -0.36126 -0.35387 -0.34960 -0.34200 -0.34014 -0.33966 -0.33598 -0.33255 -0.32790 -0.32364 -0.31809 -0.31372 -0.31082 -0.30382 -0.29889 -0.29232 -0.29058 -0.28665 -0.28269 -0.28219 -0.26789 -0.26282 -0.25278 -0.22965 -0.22580 -0.21145 -0.19566 -0.09223 -0.04579 -0.03926 -0.00942 -0.00191 0.00057 0.05115 0.05811 0.07120 0.07437 0.08604 0.08803 0.08848 0.09782 0.10337 0.10804 0.10910 0.11659 0.11766 0.12043 0.12309 0.12447 0.13276 0.13627 0.13728 0.14292 0.14462 0.14874 0.15144 0.15659 0.15676 0.16117 0.16402 0.16753 0.17027 0.17364 0.17613 0.18088 0.18369 0.18797 0.19176 0.19305 0.19621 0.20000 0.20056 0.20427 0.20894 0.21111 0.21904 0.22414 0.22945 0.23402 0.24244 0.24813 0.25013 0.25511 0.25720 0.26474 0.26716 0.27191 0.28111 0.28457 0.28819 0.29306 0.30112 0.30623 0.31264 0.31796 0.32566 0.33203 0.33521 0.33937 0.34077 0.34469 0.35220 0.35891 0.36293 0.37071 0.37417 0.37888 0.38547 0.38588 0.39119 0.39287 0.40117 0.40481 0.41510 0.41618 0.42567 0.42769 0.43476 0.43982 0.44698 0.45178 0.45974 0.46988 0.47054 0.48292 0.48998 0.49812 0.50294 0.50853 0.51604 0.52141 0.52659 0.53658 0.54364 0.55186 0.56802 0.57570 0.57897 0.58326 0.60187 0.61166 0.61760 0.62456 0.63743 0.63922 0.65490 0.66675 0.67893 0.69091 0.69470 0.71102 0.72264 0.73303 0.75840 0.77971 0.79937 0.80672 0.82190 0.83686 0.83825 0.85081 0.85290 0.86148 0.86791 0.87144 0.88387 0.90350 0.90619 0.90853 0.91951 0.94325 0.95161 0.96447 0.97333 0.98465 0.98579 0.99309 1.00026 1.02051 1.03846 1.06063 1.06403 1.06877 1.07347 1.07893 1.09061 1.09326 1.10681 1.11481 1.12078 1.12841 1.14696 1.15249 1.15740 1.16027 1.16840 1.17445 1.17675 1.19291 1.20149 1.20821 1.21719 1.25183 1.25958 1.26859 1.28691 1.30912 1.33410 1.35217 1.35875 1.39316 1.42396 1.43336 1.45546 1.46251 1.51461 1.54034 1.68258 1.73557 1.78109 22.34244 22.39146 22.46756 22.53759 22.56370 22.57137 22.60137 22.61076 22.61561 22.62058 22.63157 22.63833 22.64813 22.66742 22.67431 22.68022 22.70180 22.71009 22.73624 22.75325 22.77542 22.82324 31.52246 41.53465 41.56139 41.57098 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 O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.217141 -0.299841 -0.225826 -0.002565 0.173279 -0.130730 0.296427 -0.479809 -0.466300 -0.417750 -0.623425 0.459148 -0.766526 0.097946 -0.749348 0.002147 -0.242117 -0.442952 -0.580075 0.507596 -0.413366 0.184403 -0.751349 -0.715164 0.301162 -0.768414 0.196426 0.203887 0.197374 0.199331 0.225403 0.248267 0.200317 0.257231 0.254208 0.235403 0.227407 0.215014 0.235261 0.238055 0.215197 0.232049 0.284195 0.251133 0.228665 0.216880 0.281861 0.229105 0.221534 0.236023 0.247042 0.248488 0.244833 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 O N C C C C C C C C C C C C C C C C C C C C C C -0.217141 -0.299841 -0.225826 -0.002565 0.173279 0.065696 0.296427 -0.078547 -0.041566 0.030835 -0.111986 0.459148 -0.088702 0.097946 -0.060836 0.002147 -0.242117 -0.210904 -0.295880 0.507596 -0.162233 0.184403 -0.023942 -0.028502 0.301162 -0.028051 0.00000 8.69738542e-01 -7.89440644e-01 2.28864882e+00 2.93660155e+02 6.30743997e+00 2.24719294e+02 1.94504147e+00 -1.52609830e+01 2.07742279e+02 -63.8578 -23.3526 -5.5615 -2.8183 -0.0006 -0.0002 0.0005 10.7178 28.7135 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 -63.8505 -5.4541 28.5338 38.9213 54.0742 65.7570 70.1509 97.2224 128.9922 136.1701 141.2940 160.4439 168.8398 192.7272 211.2758 215.6889 221.5365 239.4506 244.7346 254.7008 270.1939 271.6031 282.2497 315.1157 318.5529 338.9723 341.1879 352.6718 359.6659 368.5958 387.4679 406.8633 412.3108 451.9842 461.0362 474.5405 494.6117 514.5964 520.0632 548.5317 555.7915 576.0715 588.6531 594.5991 608.8711 630.8954 656.8895 677.5544 694.8994 719.9529 757.2851 763.4740 817.4190 837.4289 839.1190 850.4210 872.2037 886.3562 890.6964 916.3539 922.5601 931.0828 938.7911 949.7376 977.3116 981.5434 986.3800 993.8312 1008.2944 1013.0983 1018.2206 1040.3384 1043.0313 1062.8770 1075.2494 1082.8319 1095.8531 1102.7947 1124.5821 1132.2936 1146.4907 1153.6602 1169.4971 1184.1385 1195.7899 1207.7654 1211.7653 1220.1236 1237.1327 1250.9340 1262.7142 1272.1739 1296.5464 1310.7833 1321.9373 1333.2127 1336.1626 1341.4800 1351.1638 1375.3603 1377.4442 1378.9713 1385.4840 1391.0569 1393.8907 1407.4238 1439.9449 1454.2871 1455.4266 1457.4433 1458.3356 1464.2900 1466.1983 1468.3584 1469.9551 1476.2666 1477.1116 1485.1402 1488.7604 1488.9605 1494.4968 1566.6624 1578.3669 1624.9763 1648.8881 2176.9081 2960.0883 2968.7174 2971.9441 2973.7832 2987.0143 2990.5693 2991.2807 2992.9995 3000.2041 3006.0040 3035.7177 3043.2705 3051.7088 3067.9929 3069.6038 3084.4303 3084.7114 3087.1216 3095.5754 3098.8147 3100.0121 3102.0323 3127.0691 3131.6585 3136.3858 3153.3171 3156.7193 1.0424 4.2563 5.6025 6.1144 4.6873 3.7720 6.0949 5.2810 4.1951 5.0542 5.8269 3.7781 3.8675 3.0064 1.2009 1.1663 1.5429 1.9258 2.4752 2.2466 2.3631 1.6550 1.9556 2.9088 2.7460 3.0188 3.1328 2.9756 3.2058 3.5730 2.8766 3.2791 3.4638 4.2274 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