Gaussian 09 GINC-KIMIK2027 CBGUSER 000223633 EM64L-G09RevD.01 3-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 282.2307999999998 0 1 AuxInfo=1/0/N:22,23,14,19,20,21,18,17,11,10,16,15,12,13,3,9,8,7,6,5,4,2,1/E:(1,2)(4,5)(13,14)/CRV:6.3,7.3,8.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3/rA:52ONCCC3C3C3C3C3CCCCCC3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;;s4;s5s6;s5;s5;s8;s9s10;s2;s2;s3;s6;s8s15;s7;s9;s12;s13;s17s18;s19;s20;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s1;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24874.inp" -scrdir="/scratch/" chk=000223633.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 000223633 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 16 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 1 1 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 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 1.0078250 1.0078250 0 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 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 (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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 19 20 20 20 21 22 22 22 23 23 23 4 46 3 12 13 4 14 24 6 25 7 8 9 7 15 17 10 16 11 18 11 26 27 28 29 19 30 31 20 32 33 34 35 36 16 37 38 21 39 21 40 22 41 42 23 43 44 45 47 48 49 50 51 52 1.4428 0.9898 1.4984 1.4982 1.4994 1.5618 1.5298 1.126 1.5101 1.1139 1.4004 1.4324 1.4329 1.4381 1.3819 1.4336 1.5083 1.3682 1.5085 1.3685 1.564 1.1037 1.1041 1.104 1.1037 1.54 1.1102 1.1121 1.5396 1.1105 1.1123 1.0952 1.0989 1.0946 1.4307 1.0945 1.0852 1.3771 1.0871 1.4325 1.0846 1.5253 1.1077 1.1086 1.5252 1.1088 1.1084 1.0903 1.0961 1.0957 1.0965 1.096 1.0959 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 12 2 2 2 4 4 14 1 1 1 3 3 6 7 7 8 4 4 7 5 5 6 5 5 10 5 5 11 8 8 8 11 11 26 9 9 9 10 10 28 2 2 2 19 19 30 2 2 2 20 20 32 3 3 3 34 34 35 6 6 16 8 8 15 7 7 21 9 9 21 12 12 12 22 22 41 13 13 13 23 23 43 17 17 18 19 19 19 47 47 48 20 20 20 50 50 51 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 46 12 13 13 4 14 24 14 24 24 3 6 25 6 25 25 8 9 9 7 15 15 6 17 17 10 16 16 11 18 18 11 26 27 26 27 27 10 28 29 28 29 29 19 30 31 30 31 31 20 32 33 32 33 33 34 35 36 35 36 36 16 37 37 15 38 38 21 39 39 21 40 40 22 41 42 41 42 42 23 43 44 43 44 44 18 45 45 47 48 49 48 49 49 50 51 52 51 52 52 109.3464 113.8251 112.1083 111.8974 106.7579 115.3239 107.0398 111.7838 106.9183 108.6075 108.8956 105.3909 106.9545 112.0064 111.5187 111.7208 124.0748 123.8126 112.1107 120.1367 119.9743 119.8878 115.8566 115.7769 128.3662 108.3265 118.8759 132.7969 108.2917 119.0948 132.6131 105.6265 111.2806 111.1547 111.0846 111.0115 106.7608 105.6437 111.181 111.2666 111.0028 111.0646 106.7598 108.8339 112.8196 109.2923 110.4023 109.1167 106.2979 109.0393 112.6977 109.065 110.3957 109.2251 106.3372 111.3725 110.8541 112.8456 107.2594 107.5342 106.6865 122.9918 118.8866 118.1133 118.3024 122.507 119.19 120.4428 118.932 120.6225 118.1585 122.4843 119.3565 111.2113 110.1872 109.4807 110.1413 110.2656 105.3953 111.2469 110.1055 109.501 110.1262 110.2975 105.4024 122.7125 119.847 117.4402 111.7643 111.8694 110.9745 107.5357 107.148 107.301 111.7865 111.8271 110.9637 107.5281 107.2185 107.2716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 46 46 46 12 12 12 13 13 13 3 3 3 13 13 13 3 3 3 12 12 12 2 2 2 14 14 14 24 24 24 2 2 2 4 4 4 24 24 24 1 1 3 3 25 25 8 8 9 9 7 7 9 9 7 7 8 8 4 4 15 15 4 4 7 7 5 5 6 6 5 5 5 16 16 16 5 5 10 10 5 5 5 18 18 18 5 5 11 11 8 8 8 26 26 26 27 27 27 2 2 2 30 30 30 31 31 31 2 2 2 32 32 32 33 33 33 6 6 37 37 7 7 39 39 9 9 40 40 12 12 12 41 41 41 42 42 42 13 13 13 43 43 43 44 44 44 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 4 4 4 3 3 3 3 3 3 12 12 12 12 12 12 13 13 13 13 13 13 4 4 4 4 4 4 4 4 4 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 15 15 15 15 17 17 17 17 10 10 10 10 10 10 16 16 16 16 11 11 11 11 11 11 18 18 18 18 11 11 11 11 11 11 11 11 11 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 16 16 16 16 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 3 6 25 4 14 24 4 14 24 19 30 31 19 30 31 20 32 33 20 32 33 1 6 25 1 6 25 1 6 25 34 35 36 34 35 36 34 35 36 7 15 7 15 7 15 6 17 6 17 10 16 10 16 11 18 11 18 5 17 5 17 16 37 16 37 21 39 21 39 11 26 27 11 26 27 15 38 15 38 10 28 29 10 28 29 21 40 21 40 9 28 29 9 28 29 9 28 29 22 41 42 22 41 42 22 41 42 23 43 44 23 43 44 23 43 44 8 38 8 38 18 45 18 45 17 45 17 45 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 52 44.8148 165.1468 -75.8268 -77.2102 47.6279 168.575 154.5158 -80.6461 40.301 151.3834 -85.7199 32.3053 -80.2348 42.6618 160.6871 -78.2381 44.7155 162.5649 152.4763 -84.5702 33.2792 -57.6878 -173.8493 60.1051 175.3422 59.1806 -66.8649 56.6093 -59.5522 174.4022 55.0991 174.4412 -65.9608 177.2822 -63.3757 56.2223 -64.9929 54.3492 173.9471 144.614 -34.9897 -97.1216 83.2747 28.8136 -150.7901 0.7608 -179.0716 -179.7753 0.3922 179.7605 0.0324 0.2413 -179.4868 -179.8541 -0.0564 -0.3334 179.4643 179.1789 -1.0136 -1.217 178.5905 -179.4458 1.6218 0.9494 -177.983 -0.3736 179.0287 179.8187 -0.7789 -0.0523 120.6003 -120.5469 179.6232 -59.7242 59.1286 -0.3758 179.3443 179.976 -0.3039 0.281 120.79 -120.3502 -179.4789 -58.9698 59.89 -0.2981 -179.9975 179.441 -0.2585 -0.1381 -120.7636 120.6248 -120.9185 118.456 -0.1556 120.45 -0.1755 -118.7871 -178.0714 59.5013 -55.9719 57.5915 -64.8358 179.691 -58.8836 178.6892 63.216 -178.5922 59.0319 -56.4152 57.0879 -65.2879 179.265 -59.4948 178.1294 62.6822 -0.1153 -179.8449 178.8249 -0.9047 0.0362 179.841 -179.356 0.4488 0.314 -179.4951 -179.9768 0.214 60.6208 -60.0318 -179.8377 -176.9254 62.422 -57.3839 -61.0224 178.3249 58.5191 60.3 -60.3289 179.9382 -177.3361 62.0349 -57.6979 -61.4147 177.9564 58.2236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 310 312 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 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 96711 LenC2= 16622 LenP2D= 51331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 2.59D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 310 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00240 0.00249 0.00334 0.00409 0.00428 0.00432 0.00447 0.00484 0.00687 0.00853 0.01314 0.01390 0.01443 0.01519 0.01573 0.01756 0.01853 0.01942 0.01951 0.01987 0.02045 0.02081 0.02119 0.02208 0.02264 0.02798 0.03556 0.03570 0.03808 0.03877 0.03970 0.04023 0.04276 0.04709 0.04809 0.04816 0.05114 0.05363 0.05404 0.05522 0.05525 0.05539 0.05542 0.05584 0.05602 0.05623 0.05933 0.06177 0.06799 0.08124 0.08185 0.08272 0.08289 0.08293 0.08353 0.09219 0.09321 0.10636 0.12076 0.12131 0.12833 0.12936 0.14474 0.15745 0.15945 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16019 0.16032 0.16207 0.17348 0.17909 0.18196 0.18496 0.20088 0.20450 0.21461 0.21866 0.22124 0.22381 0.22510 0.22767 0.23345 0.23604 0.23950 0.24705 0.24847 0.25088 0.25263 0.26206 0.27838 0.28616 0.28834 0.29575 0.29852 0.30155 0.30545 0.31042 0.31271 0.31856 0.32134 0.32241 0.32384 0.32426 0.32568 0.32702 0.32765 0.32768 0.32822 0.32975 0.33232 0.33244 0.33278 0.33282 0.33498 0.33865 0.34069 0.34100 0.34121 0.34142 0.34154 0.34191 0.34268 0.34353 0.34413 0.34529 0.34802 0.35185 0.35388 0.35460 0.37683 0.38050 0.38311 0.39148 0.39841 0.40180 0.40750 0.43770 0.47073 0.48036 0.48734 0.50190 0.51744 RFO step: Lambda=-7.55806358D-08. 1 2 0.00091274 0.00000035 0.00000022 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 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 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 2.76391 1.92645 2.84152 2.81884 2.81779 2.98593 2.91481 2.09172 2.87958 2.10311 2.70685 2.69276 2.69611 2.73064 2.65926 2.72092 2.88759 2.63778 2.88877 2.63670 2.98157 2.09048 2.09033 2.09018 2.09045 2.91849 2.10842 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-0.00021 -0.00036 -0.00040 -0.00033 0.00018 0.00014 0.00002 -0.00001 -0.00006 -0.00007 -0.00010 -0.00011 -0.00005 -0.00004 -0.00001 0.00000 -0.00005 -0.00001 -0.00001 0.00000 0.00004 0.00004 -0.00005 -0.00001 -0.00002 -0.00040 -0.00037 -0.00038 -0.00040 -0.00037 -0.00038 -0.00040 -0.00037 -0.00039 2.76376 1.92657 2.84171 2.81895 2.81785 2.98590 2.91473 2.09175 2.87956 2.10316 2.70687 2.69276 2.69611 2.73063 2.65929 2.72092 2.88760 2.63779 2.88879 2.63670 2.98156 2.09048 2.09033 2.09018 2.09045 2.91849 2.10841 2.09077 2.91848 2.10912 2.08997 2.08997 2.08524 2.08849 2.70923 2.06963 2.07111 2.65123 2.06953 2.71604 2.07095 2.91811 2.09319 2.09177 2.91760 2.09272 2.09175 2.07224 2.09073 2.09118 2.08764 2.09127 2.09113 2.08761 1.77240 2.00878 1.97715 1.99451 1.87393 2.01040 1.84113 1.98774 1.84429 1.89376 1.85949 1.92220 1.91088 1.96003 1.89430 1.91568 2.16465 2.16370 1.95481 2.13416 2.07389 2.07509 2.03425 2.01777 2.23113 1.90522 2.06775 2.31013 1.90275 2.07780 2.30262 1.83016 1.94619 1.94389 1.94266 1.94181 1.86103 1.83182 1.94311 1.94338 1.94301 1.94312 1.86127 1.96736 1.94784 1.88477 1.91195 1.88591 1.86172 1.97354 1.93808 1.88807 1.90982 1.89489 1.85503 1.93375 1.92640 1.95486 1.88338 1.88426 1.87867 2.15101 2.04366 2.08777 2.07342 2.12300 2.08673 2.10322 2.10079 2.07912 2.06705 2.12531 2.09082 1.95273 1.92098 1.89416 1.91002 1.92304 1.86062 1.95489 1.91679 1.89504 1.91275 1.92596 1.85574 2.13681 2.07651 2.06985 1.93931 1.94210 1.93930 1.88007 1.87939 1.88091 1.94174 1.94166 1.93871 1.87912 1.87969 1.88008 0.43262 2.56261 -1.61263 -1.38817 0.84627 2.93406 2.55474 -1.49401 0.59378 2.63302 -1.48986 0.55100 -1.31785 0.84246 2.88332 -1.40693 0.74770 2.77697 2.52925 -1.59930 0.42997 -0.66273 -2.76861 1.39349 -2.91021 1.26708 -0.85400 1.29608 -0.80981 -2.93089 0.97216 3.05728 -1.13295 -3.13485 -1.04972 1.04323 -1.08634 0.99878 3.09174 2.56135 -0.59056 -1.65253 1.47874 0.45629 -2.69562 0.00706 -3.12615 3.13957 0.00637 3.13668 0.00789 0.00320 -3.12558 -3.13962 -0.00356 -0.00614 3.12992 3.11137 -0.03980 -0.01989 3.11212 -3.11247 0.07065 0.01916 -3.08091 -0.00276 3.12743 -3.13485 -0.00466 0.00094 2.10532 -2.10119 3.12729 -1.05151 1.02516 -0.00955 3.12281 -3.13476 -0.00241 0.00635 2.11051 -2.09808 -3.12875 -1.02459 1.05000 -0.00293 -3.13881 3.13164 -0.00424 -0.00432 -2.10855 2.10028 -2.11104 2.06792 -0.00643 2.09919 -0.00504 -2.07939 3.13045 1.00285 -1.02720 0.95043 -1.17717 3.07596 -1.07139 3.08421 1.05415 3.11229 0.98269 -1.03970 0.94215 -1.18745 3.07335 -1.07552 3.07807 1.05569 -0.00388 -3.13643 3.09519 -0.03736 -0.00350 3.13369 -3.13384 0.00336 0.00648 -3.13073 -3.14071 0.00526 1.03727 -1.05769 3.12949 -3.11204 1.07619 -1.01983 -1.07159 3.11664 1.02063 1.03334 -1.06175 3.12717 -3.11795 1.07015 -1.02412 -1.08010 3.10799 1.01373 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000011 0.003762 0.000913 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.147487e-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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 19 20 20 20 21 22 22 22 23 23 23 4 46 3 12 13 4 14 24 6 25 7 8 9 7 15 17 10 16 11 18 11 26 27 28 29 19 30 31 20 32 33 34 35 36 16 37 38 21 39 21 40 22 41 42 23 43 44 45 47 48 49 50 51 52 1.4626 1.0194 1.5037 1.4917 1.4911 1.5801 1.5425 1.1069 1.5238 1.1129 1.4324 1.4249 1.4267 1.445 1.4072 1.4399 1.528 1.3959 1.5287 1.3953 1.5778 1.1062 1.1062 1.1061 1.1062 1.5444 1.1157 1.1064 1.5444 1.1161 1.106 1.106 1.1035 1.1052 1.4337 1.0952 1.096 1.403 1.0952 1.4373 1.0959 1.5442 1.1077 1.1069 1.5439 1.1074 1.1069 1.0966 1.1064 1.1066 1.1047 1.1067 1.1066 1.1047 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 3 3 12 2 2 2 4 4 14 1 1 1 3 3 6 7 7 8 4 4 7 5 5 6 5 5 10 5 5 11 8 8 8 11 11 26 9 9 9 10 10 28 2 2 2 19 19 30 2 2 2 20 20 32 3 3 3 34 34 35 6 6 16 8 8 15 7 7 21 9 9 21 12 12 12 22 22 41 13 13 13 23 23 43 17 17 18 19 19 19 47 47 48 20 20 20 50 50 51 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 46 12 13 13 4 14 24 14 24 24 3 6 25 6 25 25 8 9 9 7 15 15 6 17 17 10 16 16 11 18 18 11 26 27 26 27 27 10 28 29 28 29 29 19 30 31 30 31 31 20 32 33 32 33 33 34 35 36 35 36 36 16 37 37 15 38 38 21 39 39 21 40 40 22 41 42 41 42 42 23 43 44 43 44 44 18 45 45 47 48 49 48 49 49 50 51 52 51 52 52 101.5323 115.102 113.2924 114.2795 107.3865 115.1814 105.488 113.8825 105.6724 108.498 106.5489 110.1259 109.4768 112.3072 108.5451 109.7538 124.0246 123.9714 112.0022 122.2744 118.8287 118.8944 116.554 115.6088 127.835 109.1611 118.4737 132.3599 109.0198 119.049 131.9302 104.8602 111.5081 111.377 111.3065 111.2575 106.6292 104.9553 111.3314 111.3479 111.3256 111.3331 106.6431 112.7183 111.605 107.992 109.546 108.0552 106.6674 113.0789 111.0438 108.1849 109.4195 108.5664 106.2831 110.7982 110.3754 111.9978 107.9076 107.9633 107.6436 123.2434 117.0924 119.6222 118.798 121.6379 119.562 120.5059 120.3662 119.1247 118.4324 121.77 119.7968 111.8838 110.0603 108.5267 109.439 110.1827 106.6065 112.0012 109.8273 108.5804 109.5923 110.3493 106.3263 122.4308 118.9734 118.5954 111.1131 111.2763 111.111 107.7213 107.6812 107.7685 111.2524 111.2483 111.0778 107.6676 107.6994 107.7211 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 46 46 46 12 12 12 13 13 13 3 3 3 13 13 13 3 3 3 12 12 12 2 2 2 14 14 14 24 24 24 2 2 2 4 4 4 24 24 24 1 1 3 3 25 25 8 8 9 9 7 7 9 9 7 7 8 8 4 4 15 15 4 4 7 7 5 5 6 6 5 5 5 16 16 16 5 5 10 10 5 5 5 18 18 18 5 5 11 11 8 8 8 26 26 26 27 27 27 2 2 2 30 30 30 31 31 31 2 2 2 32 32 32 33 33 33 6 6 37 37 7 7 39 39 9 9 40 40 12 12 12 41 41 41 42 42 42 13 13 13 43 43 43 44 44 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 4 4 4 3 3 3 3 3 3 12 12 12 12 12 12 13 13 13 13 13 13 4 4 4 4 4 4 4 4 4 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 15 15 15 15 17 17 17 17 10 10 10 10 10 10 16 16 16 16 11 11 11 11 11 11 18 18 18 18 11 11 11 11 11 11 11 11 11 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 16 16 16 16 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 3 6 25 4 14 24 4 14 24 19 30 31 19 30 31 20 32 33 20 32 33 1 6 25 1 6 25 1 6 25 34 35 36 34 35 36 34 35 36 7 15 7 15 7 15 6 17 6 17 10 16 10 16 11 18 11 18 5 17 5 17 16 37 16 37 21 39 21 39 11 26 27 11 26 27 15 38 15 38 10 28 29 10 28 29 21 40 21 40 9 28 29 9 28 29 9 28 29 22 41 42 22 41 42 22 41 42 23 43 44 23 43 44 23 43 44 8 38 8 38 18 45 18 45 17 45 17 45 47 48 49 47 48 49 47 48 49 50 51 52 50 51 52 50 51 24.7905 146.8376 -92.4046 -79.5016 48.5243 168.1337 146.3875 -85.5865 34.0228 150.789 -85.4366 31.4976 -75.5525 48.2219 165.1561 -80.581 42.8664 159.1362 144.9207 -91.6318 24.6379 -37.9853 -158.6424 79.8263 -166.7592 72.5837 -48.9476 74.2541 -46.403 -167.9343 55.7016 175.1699 -64.9125 -179.5974 -60.1291 59.7885 -62.2323 57.236 177.1536 146.6904 -33.8923 -94.7387 84.6786 26.099 -154.4837 0.4035 -179.1086 179.8838 0.3716 179.7223 0.4558 0.1872 -179.0794 -179.8899 -0.2046 -0.3545 179.3308 178.2699 -2.2871 -1.1471 178.2959 -178.3266 4.0435 1.1107 -176.5192 -0.1659 179.1785 -179.6134 -0.269 0.0505 120.623 -120.3924 179.1779 -60.2496 58.735 -0.5452 178.9233 -179.6076 -0.139 0.364 120.9222 -120.2122 -179.2663 -58.7081 60.1575 -0.172 -179.8426 179.4282 -0.2425 -0.2457 -120.8078 120.3402 -120.9517 118.4863 -0.3657 120.2764 -0.2856 -119.1376 179.3595 57.4564 -58.8555 54.4538 -67.4494 176.2388 -61.3857 176.7112 60.3993 178.3335 56.3187 -59.5594 53.9949 -68.0198 176.1021 -61.6017 176.3836 60.5055 -0.2324 -179.7123 177.3403 -2.1396 -0.1974 179.5512 -179.5498 0.1988 0.3738 -179.3757 -179.9489 0.3016 59.4341 -60.6003 179.3071 -178.3069 61.6587 -58.4339 -61.3944 178.5713 58.4786 59.2285 -60.8129 179.1955 -178.6225 61.3361 -58.6555 -61.8623 178.0963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.2307999999998 AuxInfo=1/0/N:22,23,14,19,20,21,18,17,11,10,16,15,12,13,3,9,8,7,6,5,4,2,1/E:(1,2)(4,5)(13,14)/CRV:6.3,7.3,8.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3/rA:52ONCCC3C3C3C3C3CCCCCC3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;;s4;s5s6;s5;s5;s8;s9s10;s2;s2;s3;s6;s8s15;s7;s9;s12;s13;s17s18;s19;s20;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s1;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4560779 0.1352753 0.1152345 -9.91679 -9.90198 -9.90136 -9.89848 -9.89812 -9.89741 -9.89710 -9.89537 -9.89330 -9.89233 -9.89072 -9.88980 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 0.8009 0.2385 -2.4175 2.5578 -119.3396 -132.6379 -146.3864 3.4083 -0.1123 -0.9042 13.4484 0.1500 -13.5984 3.4083 -0.1123 -0.9042 -126.3606 4.6060 15.6999 -39.1943 -6.6840 0.7968 -22.7117 1.9429 8.4782 8.5073 -9279.9489 -2591.3480 -842.7720 -18.5524 58.6026 -85.3677 15.0653 5.5497 86.9937 -2034.4520 -1753.4789 -571.9314 -10.8341 27.2013 -12.8204 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.2307999999998 AuxInfo=1/0/N:22,23,14,19,20,21,18,17,11,10,16,15,12,13,3,9,8,7,6,5,4,2,1/E:(1,2)(4,5)(13,14)/CRV:6.3,7.3,8.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3/rA:52ONCCC3C3C3C3C3CCCCCC3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;;s4;s5s6;s5;s5;s8;s9s10;s2;s2;s3;s6;s8s15;s7;s9;s12;s13;s17s18;s19;s20;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s1;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4529802 0.1299646 0.1119248 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= 275 276 276 276 276 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 96711 LenC2= 16525 LenP2D= 50865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 2.79D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 276 276 276 276 276 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -945.843631749068 -946.001031580713 -0.157399831645 -946.295609229985 -0.294577649272 -946.300769459701 -0.005160229716 -946.308090901402 -0.007321441701 -946.308446257087 -0.000355355685 -946.308501557518 -0.000055300430 -946.308507626499 -0.000006068982 -946.308468719598 0.000038906901 -946.308469117015 -0.000000397417 -946.308469011700 0.000000105315 -946.308469332810 -0.000000321110 -946.308469340789 -0.000000007979 -946.308469341505 -0.000000000716 -946.308469341623 -0.000000000118 -946.308469341642 -0.000000000019 -946.308469342 16 9.420620216512e+02 -6.093995346169e+03 2.258487788829e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306118. IVT= 270942 IEndB= 270942 NGot= 939524096 MDV= 73286619 LenX= 73286619 LenY= 73203234 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.15100789e-01 9.38266749e-02 -9.51109093e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 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 1 1 0.004942300 -0.009122772 0.018615835 0.002256901 0.003753175 -0.013386901 -0.001846256 -0.001654708 0.004839472 0.001362185 -0.006452764 0.003301861 -0.019927571 -0.007922076 -0.001355396 0.003412698 0.021340215 -0.004887652 0.009388888 0.001103371 0.001671356 -0.010726312 0.019486817 -0.009740977 0.006364173 -0.020906358 0.008432138 -0.007363773 -0.006378073 0.000998142 -0.009764008 -0.000883823 -0.001580886 -0.000907207 -0.006061556 0.011003833 -0.001684211 0.000586260 0.014313453 -0.002576155 -0.002024232 -0.006405565 0.000044731 -0.018208416 0.004317105 0.013412961 -0.007023991 0.005175776 0.014695963 -0.008189622 0.006390839 0.003433428 0.014496473 -0.004241792 -0.001229982 -0.000277028 0.000497188 -0.000007048 0.000131741 0.000370028 -0.011715648 0.012077722 -0.006511595 0.005138755 0.004169289 0.003042737 0.001813246 -0.006922889 0.001119124 -0.000969890 0.012159460 0.002507824 -0.002289818 -0.001039736 -0.007919642 -0.000953550 -0.001748107 -0.000536800 -0.001209778 -0.001164179 0.000815498 -0.001773139 0.000528719 0.000103106 -0.001552052 0.000048568 -0.001292513 0.001317301 -0.000325754 -0.002916038 0.003670247 -0.001928447 0.000380537 -0.001994457 -0.000514022 -0.002881128 -0.004093811 -0.001686145 0.001195324 0.004891100 -0.001996232 -0.005171334 -0.002240418 -0.001740066 -0.000088483 0.000129776 0.006321055 0.000848580 0.001195542 0.002454046 0.000535339 -0.001845435 -0.006635120 0.001962650 0.003568012 0.004689481 -0.000818166 -0.006086603 0.003669174 -0.002607970 -0.000078407 0.000478037 -0.001248090 -0.002171642 0.000116668 -0.001982423 0.001458584 0.000202143 -0.001231157 0.000377492 0.002385019 -0.001759967 0.001921657 0.004211931 -0.000824833 0.005272910 0.002555250 -0.006927895 -0.005951182 0.002833115 0.001337118 0.001776253 0.001290819 -0.006770287 0.004409259 0.002311648 0.003486852 0.005764093 0.003768075 0.000107655 -0.002019209 -0.000904505 -0.006673155 0.000959106 -0.005457649 0.002391274 0.021340215 0.006245588 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -946.322005395794 -946.322012143602 -0.000006747808 -946.322012002641 0.000000140961 -946.322012197081 -0.000000194440 -946.322012199878 -0.000000002797 -946.322012200184 -0.000000000306 -946.322012200257 -0.000000000074 -946.322012200269 -0.000000000011 -946.322012200 8 9.412846000746e+02 -6.052459302817e+03 2.238104626878e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306118. IVT= 270942 IEndB= 270942 NGot= 939524096 MDV= 73286619 LenX= 73286619 LenY= 73203234 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 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 -18.722001 -14.002032 -9.938088 -9.930860 -9.923071 -9.922751 -9.907282 -9.905984 -9.902619 -9.901635 -9.900911 -9.900847 -9.900213 -9.896852 -9.896683 -9.894730 -9.894643 -9.893477 -9.893462 -9.889763 -9.886516 -9.886353 -9.885851 -0.903018 -0.837812 -0.799184 -0.739172 -0.735237 -0.712876 -0.707838 -0.679391 -0.662156 -0.654582 -0.645075 -0.623104 -0.602355 -0.589810 -0.565900 -0.548804 -0.542433 -0.532100 -0.527691 -0.502282 -0.486192 -0.454092 -0.444031 -0.438936 -0.437474 -0.420229 -0.412639 -0.410557 -0.402994 -0.400022 -0.391391 -0.380069 -0.372832 -0.367283 -0.361436 -0.358792 -0.355701 -0.348347 -0.347090 -0.344407 -0.339896 -0.331205 -0.328741 -0.326835 -0.315166 -0.312540 -0.308427 -0.304170 -0.302912 -0.298806 -0.294298 -0.286375 -0.284999 -0.280097 -0.277905 -0.270085 -0.253308 -0.236633 -0.211484 -0.194028 -0.182752 -0.170432 -0.057065 -0.032099 0.000047 0.052184 0.067716 0.074462 0.077245 0.084051 0.091220 0.092159 0.097818 0.098823 0.107468 0.109029 0.113318 0.118132 0.126050 0.128739 0.131648 0.136226 0.141847 0.143291 0.145243 0.149422 0.150876 0.162497 0.166060 0.171378 0.171959 0.176450 0.179506 0.181105 0.182265 0.183941 0.187632 0.192502 0.196893 0.204225 0.205697 0.209597 0.213312 0.216364 0.217330 0.221459 0.226147 0.227837 0.234023 0.243346 0.248597 0.253496 0.255733 0.265109 0.267035 0.270825 0.275816 0.277823 0.282933 0.283397 0.291343 0.295059 0.297497 0.300612 0.308512 0.312292 0.318849 0.322694 0.331062 0.333798 0.341600 0.342392 0.346261 0.353061 0.356942 0.359937 0.367811 0.374280 0.377588 0.388273 0.391396 0.398889 0.401757 0.406256 0.409593 0.415482 0.418670 0.423321 0.430808 0.434562 0.436633 0.449599 0.456419 0.457879 0.461491 0.468635 0.470668 0.475349 0.488036 0.494315 0.508726 0.516350 0.533214 0.539399 0.544050 0.552513 0.557352 0.570248 0.581070 0.588185 0.599705 0.618719 0.625611 0.640724 0.649390 0.662441 0.683093 0.695720 0.706412 0.728883 0.755107 0.780331 0.794379 0.799284 0.803616 0.828440 0.850867 0.855238 0.865267 0.869955 0.880859 0.901376 0.934121 0.943308 0.954596 0.956322 0.968200 0.972548 0.979452 0.985700 0.996995 1.004330 1.015492 1.023486 1.030022 1.040364 1.045280 1.050851 1.053341 1.070782 1.077416 1.082635 1.088398 1.095569 1.110487 1.120431 1.131727 1.150212 1.163286 1.167853 1.176068 1.181137 1.185017 1.199742 1.216815 1.228894 1.232805 1.239081 1.244834 1.273635 1.277646 1.305629 1.336377 1.342901 1.398469 1.442375 1.464325 1.473523 1.517934 1.528443 1.550710 1.814405 22.320740 22.487536 22.515109 22.530259 22.566209 22.581727 22.609368 22.615557 22.620219 22.629352 22.643000 22.652776 22.664735 22.668721 22.678800 22.695109 22.707502 22.730117 22.768934 22.798144 22.838938 31.554022 41.599148 29.117456 22.049372 15.958317 15.958644 15.958302 15.958433 15.952853 15.953150 15.953026 15.957489 15.955950 15.957357 15.953666 15.954458 15.954993 15.958007 15.949747 15.958178 15.954733 15.954418 15.957750 15.957720 15.956064 2.344375 1.831111 1.459010 1.504373 1.487761 1.363311 1.423699 1.480695 1.616051 1.595437 1.560012 1.426453 1.538684 1.509089 1.548900 1.458992 1.358977 1.313070 1.368314 1.369309 1.411035 1.157043 1.467754 1.121767 1.215379 1.149271 1.125879 0.879957 1.235915 1.084589 1.174836 1.275658 1.347159 1.197993 1.113832 1.277107 1.306846 1.308609 1.180257 1.104089 1.273916 1.166980 1.006437 1.015782 1.302173 1.280066 1.382777 1.287704 1.290066 1.218719 1.216019 1.414962 1.191729 1.503245 1.394824 1.103147 1.936992 1.259467 1.172321 2.105882 1.653735 1.532676 1.425465 1.409368 1.493143 1.550379 1.172072 1.262288 1.174202 1.089887 1.189181 1.074665 1.181847 1.257772 1.297657 1.097414 1.275314 1.248699 1.293427 1.421064 1.172756 1.121382 1.165804 1.162059 1.153333 1.380240 1.247941 1.153422 1.249005 1.177647 1.232095 1.039729 1.353125 1.315549 1.150636 1.379972 1.231894 1.388090 1.280329 1.249074 1.396253 1.422622 1.393697 1.349242 1.341392 1.440131 1.258312 1.156144 1.414452 1.396950 1.375594 1.500001 1.742677 1.735276 1.323437 1.255578 1.380573 1.314221 1.378609 1.340999 1.552660 1.449412 1.475233 1.465050 1.510356 1.766777 1.438621 1.581600 1.571428 1.918784 1.761825 1.766402 1.411282 1.849236 1.634453 1.720629 1.809382 1.841681 1.930072 1.675081 1.915211 1.880635 1.874085 1.638269 2.011885 1.851233 2.185528 2.346749 2.279436 2.094398 1.864814 2.260393 2.122424 1.686191 2.195517 2.322374 2.132417 1.936977 1.863633 1.790022 1.873575 1.923906 2.465336 2.116541 1.970592 1.962968 2.150595 1.945154 2.270166 2.332166 2.163130 1.971701 2.290364 2.201015 2.260994 3.156934 2.833456 2.008551 2.184136 2.448703 2.587157 2.060908 2.536277 2.303213 2.382474 2.441376 2.517585 2.888481 2.805827 2.821996 2.686826 2.901179 2.898114 2.992917 3.099545 2.797415 2.920512 2.954070 2.915611 2.908075 3.013099 2.907673 2.930143 2.781981 2.742764 2.660925 2.726716 2.610411 2.650073 2.761370 2.736750 2.713383 2.621001 2.691067 2.702735 2.783011 2.744252 2.627424 2.756371 2.650667 2.665997 2.705347 2.677107 2.761760 2.797909 2.864470 2.945077 2.718988 2.873307 2.789710 2.831366 3.216292 2.859027 2.846116 3.025382 2.929763 2.917434 2.980320 3.178095 2.983810 3.686286 5.039211 57.410169 57.408426 57.408627 57.413690 57.414194 57.414698 57.403055 57.397935 57.400029 57.407496 57.406105 57.379368 57.386675 57.391797 57.380618 57.397682 57.387459 57.401976 57.400001 57.392710 57.383329 80.070392 105.844670 9.412846000746D+02 PT6055S Sun Dec 3 08:08:27 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 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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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13235 0.85941 0.94170 0.93603 1.04206 1.29175 1.10127 0.25854 0.50915 0.39835 1.15938 0.83092 0.81580 0.79805 0.90267 0.92081 1.18684 0.08401 0.07745 0.44315 1.17443 0.81399 0.73362 0.57156 0.77083 0.93009 0.86707 0.01212 0.17493 0.07350 1.17441 0.81390 0.73277 0.64222 0.86253 0.92031 0.77206 0.05604 0.21271 0.05779 1.17431 0.81361 0.75185 0.48214 0.91915 0.90644 0.80279 0.01027 0.09890 0.20504 1.17436 0.81380 0.75016 0.42405 0.88904 0.89491 0.80810 -0.23805 -0.06935 0.13807 1.17433 0.81370 0.75097 0.47520 0.90995 0.90103 0.80150 -0.16460 -0.09176 0.16570 1.17440 0.81375 0.75771 0.40988 0.89894 0.89586 0.78845 -0.09013 -0.07833 0.14382 1.17441 0.81374 0.75841 0.40512 0.88902 0.90867 0.78148 -0.11145 -0.06326 0.15537 1.17427 0.81418 0.72135 0.65858 0.85868 0.89336 0.91609 0.12036 0.16896 0.22266 1.17427 0.81418 0.72162 0.66175 0.90152 0.84943 0.91679 0.16298 0.12625 0.22066 1.17435 0.81420 0.73247 0.62610 0.91099 0.79630 0.91683 0.12116 0.06452 0.14325 1.17436 0.81416 0.73400 0.62781 0.87748 0.85249 0.89150 0.14267 0.05348 0.16565 1.17421 0.81430 0.72244 0.70464 0.92852 0.90858 0.88152 0.23022 0.19593 0.16933 1.17438 0.81398 0.75149 0.56436 0.92485 0.89579 0.78773 0.18992 0.10184 0.21885 1.17435 0.81405 0.74444 0.57767 0.90461 0.91582 0.80397 0.05694 0.21612 0.23377 1.17435 0.81399 0.74857 0.55807 0.92638 0.89676 0.79508 0.15864 0.11299 0.23109 1.17435 0.81407 0.74519 0.57826 0.91385 0.90415 0.80570 0.18261 0.07885 0.23764 1.17430 0.81423 0.72514 0.61183 0.88770 0.87149 0.89603 0.13339 0.09409 0.16445 1.17430 0.81425 0.72647 0.60312 0.90324 0.85524 0.89635 0.16658 0.05865 0.16041 1.17442 0.81411 0.75415 0.52358 0.90241 0.91321 0.78294 -0.02269 0.17167 0.23928 1.17425 0.81438 0.72406 0.68626 0.91427 0.86944 0.91833 0.21862 0.14171 0.22181 1.17425 0.81438 0.72400 0.68635 0.89762 0.89768 0.90679 0.18956 0.18964 0.20379 0.51794 0.24166 0.51983 0.28479 0.51154 0.25753 0.51132 0.25510 0.51127 0.25548 0.51139 0.25679 0.51377 0.29161 0.51768 0.27266 0.51392 0.29302 0.51693 0.27994 0.51033 0.27267 0.50856 0.23377 0.51202 0.27968 0.51133 0.22189 0.51651 0.24731 0.51749 0.26157 0.51630 0.24429 0.51543 0.29080 0.51236 0.26960 0.51453 0.27882 0.51260 0.27615 0.51681 0.26597 0.45947 0.18404 0.51045 0.27845 0.51044 0.28237 0.51070 0.26644 0.51066 0.28207 0.51040 0.28040 0.51059 0.26610 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 O 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 H H -0.470608 -0.219076 -0.122134 -0.244740 -0.164496 0.414927 0.263972 0.285653 0.288481 -0.548480 -0.549451 -0.300169 -0.333598 -0.729682 -0.423194 -0.441731 -0.415925 -0.434681 -0.372648 -0.358610 -0.253077 -0.683133 -0.684071 0.240399 0.195382 0.230935 0.233576 0.233252 0.231816 0.194627 0.209656 0.193063 0.203130 0.216997 0.257670 0.208301 0.266778 0.236178 0.220944 0.239410 0.193769 0.218050 0.206646 0.211249 0.217218 0.356494 0.211099 0.207193 0.222858 0.207267 0.209208 0.223304 0.00000 4.45951641e-01 -5.36395002e-02 -1.18482663e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1335 -0.1363 -3.0115 3.2207 -116.9502 -131.3995 -148.1599 4.2929 -1.8541 -2.3871 15.2197 0.7704 -15.9901 4.2929 -1.8541 -2.3871 -106.6842 1.6216 14.5352 -33.4421 -11.4533 -0.8262 -25.8322 -2.6179 10.4128 10.2516 -9512.4425 -2588.3003 -907.1070 -123.7149 0.7928 -208.3890 19.1424 -85.4727 83.4542 -2073.9484 -1833.6686 -575.3589 -7.5461 8.4727 -57.1213 0 -946.3220122 5.333E-9 1.557E-5 11.3154652,0.572749,-11.8882142,3.1916388,-1.3784673,-1.7747487 C01 [X(C21H29N1O1)] 0.4459516 -0.0536395 -1.1848266 @ -0.000009270 0.000001433 -0.000048266 0.000016950 0.000021181 0.000081515 -0.000068849 -0.000011107 -0.000053611 -0.000040324 -0.000017613 0.000030223 -0.000024181 -0.000009509 -0.000001337 0.000031795 0.000037942 -0.000011503 0.000016027 0.000013231 0.000001012 0.000005153 -0.000002694 0.000001580 0.000006584 0.000005471 -0.000001341 -0.000007583 -0.000004815 0.000004703 -0.000009531 0.000000330 0.000002015 0.000000424 0.000002223 -0.000002522 -0.000023433 -0.000010780 -0.000007217 0.000006584 0.000008639 0.000015119 -0.000004358 -0.000026973 -0.000001452 0.000007052 -0.000002678 0.000010795 0.000015491 -0.000012001 0.000005328 -0.000006054 0.000008667 -0.000004618 -0.000007541 -0.000030320 -0.000008498 -0.000007435 0.000008969 0.000006533 -0.000006135 0.000007499 -0.000006217 0.000012513 0.000024558 0.000005053 0.000008374 -0.000018218 -0.000002508 0.000002174 -0.000006541 0.000003675 0.000017808 0.000011783 -0.000017868 -0.000000962 0.000003209 0.000002570 0.000001260 0.000002277 0.000000341 0.000000808 0.000000030 0.000000641 0.000001572 0.000001669 0.000003958 -0.000003548 0.000000533 -0.000004464 0.000002362 0.000001104 -0.000005107 0.000005124 0.000000158 -0.000003386 -0.000007288 0.000008660 0.000005614 -0.000001666 0.000002046 0.000007201 -0.000003421 0.000009340 0.000001242 -0.000008270 -0.000008455 -0.000017017 0.000004493 0.000000657 0.000002256 -0.000003920 0.000004918 -0.000000608 -0.000003834 0.000002931 -0.000008319 0.000001565 -0.000004537 0.000005722 -0.000001669 0.000003132 0.000003855 0.000009221 0.000000616 -0.000004389 0.000006194 0.000002935 -0.000000199 -0.000001892 -0.000002461 -0.000005509 0.000003755 0.000002146 0.000003148 0.000070361 -0.000020086 0.000023562 0.000006423 -0.000000530 -0.000002866 -0.000002878 -0.000004722 -0.000000185 -0.000003058 -0.000000216 -0.000005910 -0.000005915 -0.000003673 -0.000003716 0.000000105 -0.000000553 0.000003546 0.000002844 0.000000195 -0.000002574 282.2307999999998 AuxInfo=1/0/N:22,23,14,19,20,21,18,17,11,10,16,15,12,13,3,9,8,7,6,5,4,2,1/E:(1,2)(4,5)(13,14)/CRV:6.3,7.3,8.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3/rA:52ONCCC3C3C3C3C3CCCCCC3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;;s4;s5s6;s5;s5;s8;s9s10;s2;s2;s3;s6;s8s15;s7;s9;s12;s13;s17s18;s19;s20;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s1;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000223633 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C21H29NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.2307999999998 0 1 AuxInfo=1/0/N:22,23,14,19,20,21,18,17,11,10,16,15,12,13,3,9,8,7,6,5,4,2,1/E:(1,2)(4,5)(13,14)/CRV:6.3,7.3,8.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3/rA:52ONCCC3C3C3C3C3CCCCCC3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;;s4;s5s6;s5;s5;s8;s9s10;s2;s2;s3;s6;s8s15;s7;s9;s12;s13;s17s18;s19;s20;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s1;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17153.inp" -scrdir="/scratch/" chk=000223633-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 000223633 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 16 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 1 1 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 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 1.0078250 1.0078250 0 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 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 (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| 0.000264 0.000067 0.029372 0.009930 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.487086e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1926.7480737396 288 668 288 85 85 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 52 52 52 1.00e+00 60 F C21H29NO 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 0 282.2307999999998 AuxInfo=1/0/N:22,23,14,19,20,21,18,17,11,10,16,15,12,13,3,9,8,7,6,5,4,2,1/E:(1,2)(4,5)(13,14)/CRV:6.3,7.3,8.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3/rA:52ONCCC3C3C3C3C3CCCCCC3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;;s4;s5s6;s5;s5;s8;s9s10;s2;s2;s3;s6;s8s15;s7;s9;s12;s13;s17s18;s19;s20;s3;s4;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s16;s17;s18;s19;s19;s20;s20;s21;s1;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4529802 0.1299646 0.1119248 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 96711 LenC2= 16525 LenP2D= 50865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 2.79D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 277 277 277 277 278 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -945.886132553397 -946.029635024818 -0.143502471421 -946.302204901671 -0.272569876853 -946.309430736058 -0.007225834387 -946.321325278658 -0.011894542600 -946.322077610132 -0.000752331474 -946.322174629684 -0.000097019552 -946.322182277663 -0.000007647979 -946.322076190762 0.000106086901 -946.322076260698 -0.000000069936 -946.322076521490 -0.000000260793 -946.322076776807 -0.000000255317 -946.322076783490 -0.000000006683 -946.322076783806 -0.000000000317 -946.322076783979 -0.000000000173 -946.322076784003 -0.000000000023 -946.322076784 16 9.412842927620e+02 -6.052458799003e+03 2.238104355718e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306602. IVT= 271426 IEndB= 271426 NGot= 939524096 MDV= 73286135 LenX= 73286135 LenY= 73202750 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523284 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878050319. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 5.15D+02 1.23D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 1.58D+02 2.34D+00. 156 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 5.87D-01 8.14D-02. 156 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 1.40D-04 1.01D-03. 79 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 2.35D-08 1.45D-05. 7 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 3.20D-12 1.53D-07. 2 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 2.54D-15 3.79D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 712 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.473 0.848 254.325 -14.507 -23.512 163.843 503.490 8.315 502.485 -43.522 -77.548 292.011 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6505.800S Sun Dec 3 08:35:49 2017 -18.72201 -14.00204 -9.93809 -9.93088 -9.92307 -9.92275 -9.90729 -9.90599 -9.90262 -9.90163 -9.90091 -9.90084 -9.90022 -9.89685 -9.89669 -9.89473 -9.89465 -9.89347 -9.89346 -9.88976 -9.88652 -9.88635 -9.88586 -0.90302 -0.83781 -0.79919 -0.73918 -0.73524 -0.71287 -0.70784 -0.67939 -0.66216 -0.65458 -0.64508 -0.62310 -0.60236 -0.58981 -0.56590 -0.54881 -0.54243 -0.53210 -0.52769 -0.50228 -0.48620 -0.45410 -0.44404 -0.43894 -0.43748 -0.42023 -0.41264 -0.41055 -0.40300 -0.40002 -0.39139 -0.38007 -0.37283 -0.36728 -0.36144 -0.35879 -0.35570 -0.34835 -0.34709 -0.34441 -0.33990 -0.33120 -0.32874 -0.32684 -0.31517 -0.31254 -0.30843 -0.30417 -0.30291 -0.29881 -0.29430 -0.28638 -0.28500 -0.28010 -0.27791 -0.27009 -0.25331 -0.23663 -0.21149 -0.19403 -0.18275 -0.17043 -0.05707 -0.03210 0.00004 0.05218 0.06770 0.07444 0.07724 0.08404 0.09122 0.09216 0.09781 0.09882 0.10746 0.10902 0.11331 0.11813 0.12605 0.12874 0.13164 0.13622 0.14184 0.14329 0.14524 0.14942 0.15087 0.16249 0.16605 0.17137 0.17196 0.17645 0.17950 0.18111 0.18226 0.18394 0.18763 0.19250 0.19689 0.20422 0.20569 0.20960 0.21331 0.21635 0.21733 0.22146 0.22615 0.22784 0.23402 0.24335 0.24858 0.25349 0.25573 0.26511 0.26702 0.27084 0.27582 0.27782 0.28293 0.28340 0.29134 0.29506 0.29748 0.30060 0.30850 0.31230 0.31884 0.32269 0.33108 0.33378 0.34159 0.34239 0.34627 0.35306 0.35694 0.35992 0.36780 0.37427 0.37758 0.38826 0.39138 0.39889 0.40174 0.40625 0.40957 0.41548 0.41866 0.42331 0.43080 0.43454 0.43662 0.44959 0.45641 0.45788 0.46147 0.46863 0.47066 0.47535 0.48802 0.49431 0.50871 0.51635 0.53321 0.53939 0.54405 0.55251 0.55734 0.57024 0.58106 0.58818 0.59969 0.61871 0.62559 0.64070 0.64937 0.66243 0.68309 0.69571 0.70641 0.72888 0.75510 0.78031 0.79438 0.79926 0.80358 0.82845 0.85084 0.85524 0.86527 0.86996 0.88086 0.90138 0.93412 0.94331 0.95461 0.95629 0.96820 0.97254 0.97945 0.98570 0.99700 1.00433 1.01550 1.02348 1.03003 1.04036 1.04528 1.05086 1.05334 1.07078 1.07741 1.08265 1.08840 1.09558 1.11048 1.12043 1.13174 1.15022 1.16329 1.16786 1.17608 1.18113 1.18503 1.19977 1.21681 1.22891 1.23281 1.23909 1.24484 1.27362 1.27765 1.30564 1.33638 1.34290 1.39847 1.44235 1.46431 1.47352 1.51793 1.52845 1.55069 1.81440 22.32074 22.48753 22.51511 22.53026 22.56620 22.58172 22.60936 22.61556 22.62022 22.62935 22.64300 22.65277 22.66473 22.66872 22.67879 22.69510 22.70750 22.73011 22.76893 22.79814 22.83893 31.55402 41.59914 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 O 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 H H -0.470595 -0.218730 -0.122795 -0.244687 -0.164706 0.414912 0.263958 0.285848 0.288463 -0.548477 -0.549374 -0.300355 -0.333779 -0.729527 -0.423202 -0.441846 -0.415962 -0.434618 -0.372615 -0.358450 -0.253048 -0.683177 -0.684157 0.240517 0.195495 0.230916 0.233563 0.233228 0.231799 0.194635 0.209734 0.193068 0.203186 0.217016 0.257678 0.208324 0.266799 0.236213 0.220988 0.239408 0.193780 0.218044 0.206628 0.211208 0.217211 0.356469 0.211108 0.207206 0.222870 0.207291 0.209225 0.223314 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 O N C C C C C C C C C C C C C C C C C C C C C -0.114126 -0.218730 0.117722 -0.049192 -0.164706 0.414912 0.263958 0.285848 0.288463 -0.083999 -0.084348 0.104013 0.062475 -0.046509 -0.156404 -0.205633 -0.194974 -0.195210 0.039208 0.059387 -0.035836 -0.041993 -0.044327 0.00000 4.23390500e-01 -1.85712172e-02 1.19404837e+00 3.11472769e+02 8.48142254e-01 2.54325306e+02 -1.45066817e+01 -2.35117548e+01 1.63843009e+02 -4.5624 -0.0008 0.0000 0.0007 4.8557 6.4567 22.3375 29.5385 37.9854 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2183 29.5229 37.9474 54.4043 61.8887 67.1025 73.3893 79.4314 81.9811 140.7330 150.6431 173.6486 187.8309 189.9299 214.8867 222.1130 224.1050 230.4235 254.4660 260.8972 278.7746 289.3039 313.7509 339.7771 389.0541 418.6325 440.1498 449.8980 462.5961 471.7435 506.2702 512.9437 539.7825 561.7556 567.8038 594.5863 639.0662 650.6927 680.6896 740.8101 748.6629 752.4958 761.6376 781.3237 788.7653 795.8943 804.3689 836.7630 852.1579 863.8204 872.1376 875.9343 892.5644 900.1954 903.6633 906.6389 956.0588 964.6687 971.9671 974.2655 998.5788 1011.6835 1023.6314 1036.7295 1049.4572 1050.2448 1063.3025 1080.7505 1091.7568 1111.6154 1114.4610 1121.4150 1132.2225 1142.9769 1153.4902 1163.8202 1184.7347 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