Gaussian 09 GINC-KIMIK2071 CBGUSER 000254077 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 284.22349999999983 0 1 AuxInfo=1/0/N:18,19,14,17,22,10,9,20,8,13,15,21,11,16,23,6,4,5,12,3,7,2,1/CRV:5.3,8.3,12.3,14.3,15.3,22.1/rA:53OO1CCCCCCCCCCCCCC3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s4;s6s8;s5;s6;s7s9;s3;s11;s12s15;s7;s11;s12;s12;s16;s20;s2s21s22;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s1;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6428.inp" -scrdir="/scratch/" chk=000254077.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000254077 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 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 1 15.9949146 15.9949146 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 22 7 51 23 4 7 8 14 5 9 24 6 11 25 10 12 26 13 17 10 27 28 13 29 30 31 32 15 18 33 16 19 20 34 35 36 37 38 16 39 40 21 41 42 43 44 45 46 47 48 49 22 50 23 52 23 53 1.441 0.9727 1.2149 1.5618 1.5751 1.5374 1.5365 1.5351 1.5392 1.1211 1.555 1.5483 1.1197 1.5452 1.5665 1.1196 1.554 1.5264 1.539 1.1062 1.1047 1.5425 1.1009 1.103 1.1079 1.1077 1.545 1.5313 1.1192 1.5287 1.5414 1.5192 1.107 1.1005 1.0953 1.0985 1.0942 1.5012 1.1095 1.1091 1.3423 1.0942 1.0986 1.095 1.097 1.0953 1.096 1.0973 1.0961 1.0961 1.3344 1.0931 1.4768 1.0906 1.4887 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A104 A105 A106 A107 A108 A109 A110 A111 A112 7 4 4 4 7 7 8 3 3 3 5 5 9 4 4 4 6 6 11 5 5 5 10 10 12 1 1 1 3 3 13 3 3 3 10 10 27 4 4 4 13 13 29 6 6 6 8 8 31 5 5 5 15 15 18 6 6 6 16 16 19 7 7 7 9 9 34 3 3 3 36 36 37 11 11 11 16 16 39 12 12 15 7 7 7 41 41 42 11 11 11 44 44 45 12 12 12 47 47 48 12 12 22 16 16 23 20 20 23 2 2 21 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 51 7 8 14 8 14 14 5 9 24 9 24 24 6 11 25 11 25 25 10 12 26 12 26 26 3 13 17 13 17 17 10 27 28 27 28 28 13 29 30 29 30 30 8 31 32 31 32 32 15 18 33 18 33 33 16 19 20 19 20 20 9 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 15 21 21 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 22 50 50 23 52 52 23 53 53 21 22 22 111.2982 100.7285 107.1408 113.2941 117.4729 108.1057 109.9509 111.3111 103.9916 107.8178 118.5288 107.4596 107.2575 108.2273 112.256 108.6511 111.6903 108.3819 107.5269 111.6493 111.0891 107.7503 111.5075 107.8214 106.7708 111.49 103.7331 107.9813 104.9324 114.947 113.2237 110.1571 110.6943 110.7147 109.5128 109.6662 106.0094 104.421 111.9721 111.4037 111.669 110.996 106.4871 113.4811 109.8209 109.4612 109.1249 108.7886 105.879 109.0666 113.8349 107.6784 110.2842 107.8023 107.9696 108.544 112.8569 108.7585 107.9402 111.938 106.8516 107.3287 109.032 111.4112 111.5523 111.5794 105.9622 111.7965 111.3001 111.4164 107.6153 107.9516 106.5145 110.9369 110.1403 109.6392 109.7009 111.2225 105.0441 115.8795 122.7788 121.3414 112.32 110.2701 111.8661 106.7838 107.876 107.4711 111.8324 111.7242 111.2575 107.557 106.9112 107.2966 111.0657 111.5554 111.6878 107.7781 107.3467 107.186 124.2287 114.6231 121.138 123.0928 122.5158 114.3897 121.9509 123.0956 114.9532 122.6944 121.7631 115.5406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 51 51 51 7 7 7 8 8 8 14 14 14 4 4 4 8 8 8 14 14 14 4 4 4 7 7 7 14 14 14 4 4 4 7 7 7 8 8 8 3 3 3 9 9 9 24 24 24 3 3 3 5 5 5 24 24 24 4 4 4 11 11 11 25 25 25 4 4 4 6 6 6 25 25 25 5 5 5 12 12 12 26 26 26 5 5 5 10 10 10 26 26 26 1 1 1 3 3 3 17 17 17 1 1 1 3 3 3 13 13 13 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 18 18 18 33 33 33 5 5 5 15 15 15 33 33 33 6 6 19 19 20 20 6 6 6 16 16 16 20 20 20 6 6 16 16 19 19 11 11 39 39 40 40 12 12 15 15 12 12 50 50 16 16 52 52 20 20 53 53 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 7 7 7 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 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 17 17 17 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 16 16 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 3 13 17 5 9 24 5 9 24 5 9 24 1 13 17 1 13 17 1 13 17 10 27 28 10 27 28 10 27 28 36 37 38 36 37 38 36 37 38 6 11 25 6 11 25 6 11 25 13 29 30 13 29 30 13 29 30 10 12 26 10 12 26 10 12 26 15 18 33 15 18 33 15 18 33 8 31 32 8 31 32 8 31 32 16 19 20 16 19 20 16 19 20 9 34 35 9 34 35 9 34 35 41 42 43 41 42 43 41 42 43 6 31 32 6 31 32 6 31 32 7 34 35 7 34 35 7 34 35 16 39 40 16 39 40 16 39 40 44 45 46 44 45 46 44 45 46 15 21 15 21 15 21 47 48 49 47 48 49 47 48 49 22 50 22 50 22 50 12 21 12 21 12 21 23 52 23 52 23 53 23 53 2 22 2 22 2 21 2 21 -65.8996 -178.3137 61.2826 172.0318 43.3104 -70.3445 -64.6152 166.6635 53.0086 56.8213 -71.9 174.4451 -145.7836 -34.1265 90.914 98.3288 -150.0141 -24.9736 -26.7448 84.9123 -150.0472 59.0031 -62.2633 -179.5243 171.3328 50.0665 -67.1946 -64.5157 174.2179 56.9568 -48.9957 71.3846 -169.8874 -159.7282 -39.3478 79.3802 70.849 -168.7706 -50.0426 61.3486 -174.9267 -56.1394 -178.1568 -54.4322 64.3552 -56.4918 67.2328 -173.9799 -35.9586 -156.9471 83.9197 -160.1361 78.8754 -40.2578 78.0967 -42.8917 -162.0249 -53.4961 -178.6542 64.7198 -177.5604 57.2814 -59.3446 64.1646 -60.9936 -177.6195 -179.2203 -55.5997 64.0569 -57.4515 66.1691 -174.1743 61.3331 -175.0463 -55.3897 51.7851 -70.6458 173.5167 176.7107 54.2798 -61.5577 -66.3882 171.1809 55.3433 -52.5855 67.017 -174.5974 -177.8232 -58.2207 60.165 64.6397 -175.7578 -57.3722 130.1048 9.1275 -107.4709 13.0092 -107.968 135.4336 -113.1082 125.9145 9.3162 -65.1464 53.8251 173.3674 60.0068 178.9782 -61.4794 -179.4054 -60.4339 59.1084 -54.8314 67.984 -176.9374 67.1374 -170.0473 -54.9686 -176.9263 -54.1109 60.9677 13.9466 133.3211 -108.3733 135.1364 -105.4892 12.8165 -106.2054 13.169 131.4747 55.4646 -66.1879 178.6982 -70.2374 168.1101 52.9962 172.1085 50.456 -64.6579 -61.6805 58.9456 178.841 61.2771 -178.0969 -58.2015 178.8279 -60.546 59.3494 53.7971 -126.3593 -68.8354 111.0082 173.8485 -6.3079 -175.2702 -55.0078 64.926 -55.3198 64.9425 -175.1237 65.2365 -174.5011 -54.5673 126.019 -55.1348 6.093 -175.0608 -111.8743 66.9719 -56.3212 123.8328 65.5883 -114.2577 -178.6387 1.5153 1.3369 -179.1578 -178.8278 0.6775 -0.8343 178.9681 -179.6088 0.1935 -176.1668 4.3342 4.2912 -175.2077 175.8999 -4.5961 -3.9175 175.5866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 19701 NPrTT= 98476 LenC2= 17815 LenP2D= 56878. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.11D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00232 0.00282 0.00327 0.00423 0.00455 0.00505 0.00540 0.00583 0.00789 0.00889 0.01191 0.01255 0.01388 0.01511 0.01634 0.01731 0.02041 0.02144 0.02202 0.02331 0.02920 0.03290 0.03519 0.03676 0.03924 0.04084 0.04159 0.04329 0.04450 0.04524 0.04585 0.04665 0.04757 0.04875 0.04990 0.05010 0.05209 0.05212 0.05284 0.05327 0.05362 0.05386 0.05428 0.05462 0.05518 0.05554 0.05591 0.05619 0.05706 0.05737 0.05805 0.06149 0.06534 0.06644 0.06950 0.07318 0.07427 0.07696 0.08021 0.08086 0.08165 0.08460 0.08989 0.09149 0.09997 0.10914 0.11650 0.12065 0.12417 0.14004 0.14277 0.14848 0.15309 0.15755 0.15895 0.15947 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16021 0.16060 0.16076 0.16181 0.16269 0.17179 0.18010 0.18670 0.19527 0.20693 0.21929 0.22586 0.23230 0.23985 0.24995 0.25792 0.26221 0.26712 0.27028 0.27388 0.27582 0.28018 0.28141 0.28607 0.28809 0.28821 0.29196 0.29312 0.29761 0.29879 0.30175 0.31296 0.31527 0.31609 0.31676 0.31743 0.32637 0.32675 0.32794 0.32857 0.32975 0.33018 0.33185 0.33231 0.33406 0.33621 0.33696 0.33836 0.33907 0.33981 0.34036 0.34062 0.34119 0.34163 0.34180 0.34252 0.34306 0.34331 0.34508 0.34685 0.34755 0.34763 0.36740 0.39519 0.52466 0.53610 0.57475 0.83626 RFO step: Lambda=-2.91079354D-07. 1 2 3 0.00113636 0.00000110 0.00000000 0.00000108 0.00000061 0.00000061 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 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 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 2.80558 1.87428 2.41304 2.95235 2.99421 2.92390 2.93696 2.91966 2.92988 2.10163 2.96169 2.94951 2.09897 2.94367 3.02314 2.10079 2.95860 2.91772 2.93490 2.09388 2.09747 2.95593 2.08738 2.09153 2.08955 2.09020 2.94880 2.92508 2.09646 2.89298 2.96932 2.86870 2.08500 2.08706 2.08480 2.08382 2.08644 2.86027 2.09622 2.08923 2.58903 2.09243 2.08708 2.08792 2.08764 2.08700 2.09000 2.08619 2.08569 2.08609 2.57579 2.07528 2.79125 2.07364 2.80260 2.07203 1.89571 1.75671 1.87960 1.96562 2.04782 1.88957 1.92085 1.98363 1.81131 1.85490 2.07336 1.85462 1.87338 1.90202 1.96615 1.88506 1.96247 1.89180 1.85293 1.95238 1.95585 1.86847 1.97087 1.86464 1.84264 1.97373 1.84952 1.88207 1.80318 1.99510 1.95530 1.93911 1.91846 1.94168 1.89355 1.90104 1.86799 1.81822 1.96191 1.92717 1.95552 1.93684 1.86564 1.97167 1.91978 1.91228 1.90731 1.88876 1.86049 1.89938 2.00093 1.87084 1.93582 1.87272 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0.00062 0.00051 0.00048 0.00068 0.00057 0.00054 0.00077 0.00066 0.00063 -0.00032 -0.00045 -0.00041 -0.00008 -0.00022 -0.00018 -0.00032 -0.00046 -0.00042 0.00109 0.00148 0.00101 0.00077 0.00116 0.00069 0.00112 0.00151 0.00103 -0.00028 -0.00016 -0.00023 0.00003 0.00015 0.00008 -0.00024 -0.00012 -0.00019 0.00000 0.00023 -0.00008 -0.00029 -0.00006 -0.00037 0.00000 0.00023 -0.00009 0.00028 0.00061 0.00062 0.00039 0.00072 0.00073 0.00026 0.00060 0.00061 0.00026 0.00030 0.00024 0.00029 0.00033 0.00027 0.00023 0.00027 0.00020 0.00069 0.00061 0.00074 0.00056 0.00048 0.00061 0.00061 0.00053 0.00066 -0.00068 -0.00092 -0.00083 -0.00056 -0.00080 -0.00070 -0.00058 -0.00082 -0.00072 -0.00099 -0.00074 -0.00091 -0.00129 -0.00104 -0.00120 -0.00105 -0.00080 -0.00096 -0.00231 -0.00219 -0.00217 -0.00183 -0.00172 -0.00169 -0.00188 -0.00177 -0.00174 -0.00046 -0.00089 -0.00068 -0.00111 -0.00043 -0.00086 -0.00013 -0.00017 -0.00011 0.00012 0.00008 0.00014 0.00007 0.00002 0.00008 0.00106 0.00109 0.00092 0.00095 0.00096 0.00099 0.00093 0.00135 0.00096 0.00138 0.00064 0.00107 0.00007 0.00022 -0.00039 -0.00024 -0.00016 -0.00015 -0.00020 -0.00019 0.00075 0.00075 0.00061 0.00061 -0.00071 -0.00070 -0.00071 -0.00071 -0.00010 0.00017 0.00003 -0.00035 0.00041 0.00000 -0.00011 -0.00025 0.00010 -0.00001 0.00001 -0.00012 0.00009 0.00005 -0.00014 -0.00004 0.00004 0.00019 0.00015 0.00000 -0.00004 0.00002 -0.00005 0.00005 -0.00007 0.00002 -0.00009 0.00014 -0.00006 0.00002 -0.00005 -0.00006 0.00000 0.00004 0.00005 -0.00003 0.00002 0.00018 0.00002 -0.00001 0.00000 -0.00001 0.00004 -0.00004 -0.00001 0.00003 0.00002 0.00004 0.00003 0.00005 0.00000 0.00005 -0.00005 0.00004 -0.00009 0.00000 -0.00039 0.00001 0.00011 0.00000 0.00000 -0.00040 0.00026 -0.00007 0.00019 0.00002 -0.00019 0.00002 0.00004 -0.00018 -0.00018 0.00005 0.00014 0.00019 0.00001 0.00021 0.00015 -0.00008 0.00000 -0.00019 -0.00015 -0.00022 0.00015 0.00013 -0.00011 0.00009 -0.00005 0.00016 -0.00016 0.00012 -0.00020 -0.00011 0.00018 0.00009 0.00008 -0.00017 0.00003 -0.00013 0.00009 0.00000 0.00002 -0.00010 -0.00006 0.00003 0.00012 0.00033 0.00000 -0.00016 0.00008 0.00000 -0.00027 0.00015 0.00025 -0.00006 -0.00002 -0.00004 -0.00030 0.00000 -0.00010 -0.00008 -0.00012 0.00022 0.00007 -0.00006 0.00002 -0.00003 0.00005 0.00002 0.00001 0.00055 0.00008 0.00012 -0.00051 -0.00035 0.00009 0.00012 -0.00009 0.00000 -0.00003 -0.00004 -0.00003 0.00013 0.00007 -0.00009 -0.00019 0.00012 -0.00021 0.00013 0.00010 0.00006 0.00001 0.00019 0.00019 -0.00016 -0.00014 -0.00010 0.00004 0.00006 -0.00011 0.00008 -0.00024 0.00017 -0.00003 -0.00009 0.00012 -0.00002 0.00005 -0.00003 -0.00337 -0.00323 -0.00332 -0.00041 -0.00027 -0.00041 -0.00035 -0.00021 -0.00035 0.00004 0.00019 0.00005 -0.00020 -0.00018 -0.00027 -0.00034 -0.00032 -0.00041 -0.00035 -0.00033 -0.00042 -0.00032 -0.00007 -0.00026 -0.00023 0.00003 -0.00017 -0.00055 -0.00030 -0.00049 -0.00111 -0.00108 -0.00108 -0.00090 -0.00087 -0.00087 -0.00080 -0.00076 -0.00076 0.00049 0.00040 0.00034 0.00053 0.00045 0.00038 0.00048 0.00039 0.00033 0.00056 0.00043 0.00038 0.00062 0.00049 0.00044 0.00069 0.00056 0.00051 -0.00013 -0.00043 -0.00029 0.00014 -0.00017 -0.00002 -0.00007 -0.00038 -0.00023 0.00107 0.00143 0.00098 0.00080 0.00116 0.00071 0.00110 0.00147 0.00102 -0.00054 -0.00048 -0.00058 -0.00016 -0.00009 -0.00019 -0.00045 -0.00039 -0.00048 0.00000 0.00022 -0.00002 -0.00043 -0.00020 -0.00044 -0.00011 0.00012 -0.00013 0.00030 0.00050 0.00052 0.00053 0.00073 0.00075 0.00052 0.00073 0.00074 0.00016 0.00028 0.00012 0.00004 0.00016 0.00000 -0.00008 0.00005 -0.00012 0.00087 0.00085 0.00098 0.00064 0.00062 0.00074 0.00069 0.00067 0.00079 -0.00077 -0.00097 -0.00081 -0.00060 -0.00080 -0.00064 -0.00055 -0.00075 -0.00059 -0.00113 -0.00090 -0.00112 -0.00143 -0.00120 -0.00142 -0.00115 -0.00092 -0.00114 -0.00283 -0.00270 -0.00269 -0.00233 -0.00220 -0.00219 -0.00244 -0.00232 -0.00230 -0.00063 -0.00140 -0.00102 -0.00179 -0.00062 -0.00139 -0.00025 -0.00033 -0.00020 0.00008 0.00000 0.00013 -0.00014 -0.00022 -0.00009 0.00162 0.00134 0.00148 0.00120 0.00171 0.00143 0.00118 0.00194 0.00131 0.00207 0.00089 0.00165 -0.00008 0.00017 -0.00089 -0.00064 -0.00008 -0.00030 0.00021 -0.00002 0.00103 0.00155 0.00079 0.00132 -0.00095 -0.00147 -0.00073 -0.00125 2.80548 1.87444 2.41307 2.95201 2.99461 2.92390 2.93685 2.91941 2.92998 2.10162 2.96170 2.94939 2.09905 2.94372 3.02300 2.10075 2.95864 2.91791 2.93505 2.09388 2.09743 2.95595 2.08733 2.09158 2.08948 2.09022 2.94870 2.92522 2.09640 2.89301 2.96928 2.86864 2.08501 2.08710 2.08485 2.08379 2.08647 2.86045 2.09624 2.08921 2.58903 2.09241 2.08712 2.08789 2.08763 2.08703 2.09002 2.08623 2.08572 2.08614 2.57579 2.07533 2.79120 2.07368 2.80251 2.07203 1.89532 1.75673 1.87971 1.96562 2.04783 1.88917 1.92111 1.98357 1.81150 1.85492 2.07317 1.85465 1.87342 1.90184 1.96598 1.88510 1.96260 1.89199 1.85294 1.95259 1.95600 1.86839 1.97087 1.86444 1.84249 1.97351 1.84967 1.88220 1.80307 1.99519 1.95525 1.93928 1.91829 1.94180 1.89335 1.90094 1.86818 1.81831 1.96199 1.92699 1.95555 1.93671 1.86573 1.97167 1.91980 1.91218 1.90725 1.88879 1.86061 1.89970 2.00093 1.87069 1.93589 1.87272 1.87853 1.88577 1.94390 1.91967 1.90082 1.95725 1.85713 1.87361 1.88879 1.92666 1.95663 1.94952 1.86829 1.95641 1.95179 1.92312 1.88559 1.88271 1.86030 1.93108 1.89110 1.92241 1.92514 1.92290 1.87001 2.02789 2.13562 2.11891 1.95164 1.90206 1.95927 1.88434 1.87941 1.88454 1.95767 1.94866 1.92053 1.88795 1.86999 1.87546 1.91868 1.95230 1.93582 1.88915 1.88089 1.88485 2.17488 2.02374 2.08356 2.15242 2.10718 2.02350 2.12160 2.12809 2.03348 2.13341 2.12598 2.02378 -1.30004 3.02013 0.92342 3.07206 0.79531 -1.17761 -1.05744 2.94900 0.97608 1.06402 -1.21272 3.09754 -2.67415 -0.68284 1.44632 1.57656 -2.71531 -0.58615 -0.60942 1.38189 -2.77213 0.99652 -1.09932 3.11778 2.96076 0.86492 -1.20117 -1.15241 3.03493 0.96884 -1.01029 1.11038 -3.10714 -2.93674 -0.81607 1.24960 1.08748 -3.07504 -1.00937 1.00915 -3.08344 -1.04274 -3.13573 -0.94515 1.09556 -1.02453 1.16606 -3.07642 -0.59338 -2.71453 1.48697 -2.81538 1.34665 -0.73503 1.36615 -0.75500 -2.83668 -0.90489 -3.13895 1.13198 -3.09744 0.95169 -1.06056 1.14264 -1.09142 -3.10368 -3.13717 -0.95785 1.12583 -0.97994 1.19938 -3.00013 1.08629 -3.01758 -0.93390 0.91107 -1.22518 3.01817 3.13719 1.00093 -1.03890 -1.12818 3.01875 0.97892 -0.87826 1.20871 -3.01989 -3.10258 -1.01561 1.03897 1.14971 -3.04651 -0.99193 2.41110 0.29589 -1.74343 0.33206 -1.78315 2.46071 -1.82368 2.34430 0.30498 -1.08887 0.99292 3.07972 1.12198 -3.07942 -0.99262 -3.11770 -1.03591 1.05089 -0.96515 1.17810 -3.08552 1.14543 -2.99450 -0.97494 -3.11012 -0.96686 1.05270 0.15502 2.22700 -1.95931 2.28045 -1.93076 0.16611 -1.91871 0.15327 2.25014 0.98337 -1.12915 3.11366 -1.23363 2.93703 0.89666 3.00225 0.88972 -1.15065 -1.07119 1.05117 3.13212 1.08895 -3.07187 -0.99092 3.13271 -1.02812 1.05283 0.94196 -2.15796 -1.17200 2.01126 3.06047 -0.03945 -3.02337 -0.92411 1.18144 -0.94536 1.15390 -3.02374 1.16781 -3.01612 -0.91057 2.14078 -1.04942 0.04186 3.13484 -2.03476 1.05823 -1.02408 2.07627 1.06815 -2.11469 3.12911 -0.05373 0.01493 3.14142 -3.08285 0.04365 -0.01852 3.11488 -3.10995 0.02344 -3.13492 0.01204 0.02110 -3.11513 3.13645 -0.01049 0.00263 3.13888 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000018 0.008650 0.001136 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.258143e-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 R56 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 22 7 51 23 4 7 8 14 5 9 24 6 11 25 10 12 26 13 17 10 27 28 13 29 30 31 32 15 18 33 16 19 20 34 35 36 37 38 16 39 40 21 41 42 43 44 45 46 47 48 49 22 50 23 52 23 53 1.4846 0.9918 1.2769 1.5623 1.5845 1.5473 1.5542 1.545 1.5504 1.1121 1.5673 1.5608 1.1107 1.5577 1.5998 1.1117 1.5656 1.544 1.5531 1.108 1.1099 1.5642 1.1046 1.1068 1.1057 1.1061 1.5604 1.5479 1.1094 1.5309 1.5713 1.5181 1.1033 1.1044 1.1032 1.1027 1.1041 1.5136 1.1093 1.1056 1.3701 1.1073 1.1044 1.1049 1.1047 1.1044 1.106 1.104 1.1037 1.1039 1.363 1.0982 1.4771 1.0973 1.4831 1.0965 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 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 A106 A107 A108 A109 A110 A111 A112 7 4 4 4 7 7 8 3 3 3 5 5 9 4 4 4 6 6 11 5 5 5 10 10 12 1 1 1 3 3 13 3 3 3 10 10 27 4 4 4 13 13 29 6 6 6 8 8 31 5 5 5 15 15 18 6 6 6 16 16 19 7 7 7 9 9 34 3 3 3 36 36 37 11 11 11 16 16 39 12 12 15 7 7 7 41 41 42 11 11 11 44 44 45 12 12 12 47 47 48 12 12 22 16 16 23 20 20 23 2 2 21 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 51 7 8 14 8 14 14 5 9 24 9 24 24 6 11 25 11 25 25 10 12 26 12 26 26 3 13 17 13 17 17 10 27 28 27 28 28 13 29 30 29 30 30 8 31 32 31 32 32 15 18 33 18 33 33 16 19 20 19 20 20 9 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 15 21 21 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 22 50 50 23 52 52 23 53 53 21 22 22 108.6159 100.6521 107.6934 112.6216 117.3316 108.2645 110.0567 113.6539 103.7803 106.2778 118.795 106.2621 107.3366 108.9776 112.6523 108.0059 112.4412 108.3924 106.1652 111.8633 112.0621 107.0553 112.9225 106.8357 105.5755 113.0865 105.9696 107.8347 103.3144 114.3108 112.0306 111.1031 109.9195 111.25 108.4925 108.9219 107.0282 104.1766 112.4093 110.4185 112.0431 110.9727 106.8931 112.9682 109.9955 109.5658 109.2808 108.218 106.5982 108.8263 114.6448 107.1915 110.9141 107.2988 107.6476 108.0382 111.3625 109.9924 108.9098 112.1441 106.4228 107.3502 108.2256 110.3938 112.1133 111.6865 107.0411 112.0975 111.8283 110.1883 108.0337 107.8702 106.5864 110.6111 108.3474 110.1389 110.3313 110.1943 107.1388 116.1828 122.3669 121.4045 111.8227 108.9824 112.2599 107.9568 107.6783 107.9816 112.1768 111.6431 110.0504 108.1639 107.1369 107.4525 109.9314 111.8477 110.9033 108.2498 107.7752 108.0001 124.6093 115.9485 119.3854 123.32 120.7464 115.9282 121.56 121.9356 116.5029 122.2364 121.8068 115.9562 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 51 51 51 7 7 7 8 8 8 14 14 14 4 4 4 8 8 8 14 14 14 4 4 4 7 7 7 14 14 14 4 4 4 7 7 7 8 8 8 3 3 3 9 9 9 24 24 24 3 3 3 5 5 5 24 24 24 4 4 4 11 11 11 25 25 25 4 4 4 6 6 6 25 25 25 5 5 5 12 12 12 26 26 26 5 5 5 10 10 10 26 26 26 1 1 1 3 3 3 17 17 17 1 1 1 3 3 3 13 13 13 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 18 18 18 33 33 33 5 5 5 15 15 15 33 33 33 6 6 19 19 20 20 6 6 6 16 16 16 20 20 20 6 6 16 16 19 19 11 11 39 39 40 40 12 12 15 15 12 12 50 50 16 16 52 52 20 20 53 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 7 7 7 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 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 17 17 17 17 17 17 17 17 17 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 16 16 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 3 13 17 5 9 24 5 9 24 5 9 24 1 13 17 1 13 17 1 13 17 10 27 28 10 27 28 10 27 28 36 37 38 36 37 38 36 37 38 6 11 25 6 11 25 6 11 25 13 29 30 13 29 30 13 29 30 10 12 26 10 12 26 10 12 26 15 18 33 15 18 33 15 18 33 8 31 32 8 31 32 8 31 32 16 19 20 16 19 20 16 19 20 9 34 35 9 34 35 9 34 35 41 42 43 41 42 43 41 42 43 6 31 32 6 31 32 6 31 32 7 34 35 7 34 35 7 34 35 16 39 40 16 39 40 16 39 40 44 45 46 44 45 46 44 45 46 15 21 15 21 15 21 47 48 49 47 48 49 47 48 49 22 50 22 50 22 50 12 21 12 21 12 21 23 52 23 52 23 53 23 53 2 22 2 22 2 21 2 -74.2935 173.2257 53.0982 176.0396 45.5834 -67.4486 -60.5667 168.9771 55.9452 60.9614 -69.4948 177.4732 -153.2064 -39.1136 82.8836 90.3495 -155.5577 -33.5605 -34.8974 79.1954 -158.8074 57.115 -62.9822 178.6505 169.6522 49.555 -68.8123 -65.997 173.9058 55.5385 -57.8215 63.6818 -177.9642 -168.211 -46.7076 71.6463 62.3537 -176.1429 -57.789 57.7925 -176.6912 -59.7637 -179.6948 -54.1785 62.749 -58.7286 66.7878 -176.2847 -34.0305 -155.5559 85.1755 -161.3453 77.1293 -42.1392 78.235 -43.2904 -162.559 -51.839 -179.8237 64.8745 -177.4779 54.5374 -60.7644 65.4723 -62.5124 -177.8141 -179.8077 -54.9627 64.4492 -56.1923 68.6527 -171.9354 62.1766 -172.9784 -53.5665 52.2319 -70.1701 172.9618 179.7566 57.3546 -59.5136 -64.6142 172.9839 56.1157 -50.3203 69.241 -173.0259 -177.7404 -58.1791 59.554 65.8795 -174.5592 -56.8261 138.1288 16.9247 -99.9208 18.9951 -102.2091 140.9455 -104.5191 134.2768 17.4313 -62.3971 56.8737 176.4479 64.2822 -176.447 -56.8728 -178.6268 -59.3559 60.2183 -55.349 67.4517 -176.8432 65.5915 -171.6078 -55.9027 -178.236 -55.4352 60.2699 8.9263 127.653 -112.214 130.6945 -110.5788 9.5542 -109.9023 8.8244 128.9574 56.4077 -64.6443 178.464 -70.5999 168.3481 51.4564 172.0817 51.0296 -65.862 -61.2125 60.3827 179.6115 62.5259 -175.8788 -56.65 179.6308 -58.774 60.4548 54.0062 -123.562 -67.0924 115.3394 175.3875 -2.1808 -173.2121 -52.9288 67.7029 -54.1697 66.1135 -173.2547 66.9187 -172.7981 -52.1663 122.5653 -60.2036 2.3131 179.5442 -116.6809 60.5501 -58.7427 118.8509 61.1254 -121.2811 179.2335 -3.1729 0.8597 179.9805 -176.5835 2.5374 -1.0564 178.4869 -178.199 1.3444 -179.6765 0.6006 1.1636 -178.5592 179.7593 -0.5166 0.1924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.22349999999983 AuxInfo=1/0/N:18,19,14,17,22,10,9,20,8,13,15,21,11,16,23,6,4,5,12,3,7,2,1/CRV:5.3,8.3,12.3,14.3,15.3,22.1/rA:53OO1CCCCCCCCCCCCCC3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s4;s6s8;s5;s6;s7s9;s3;s11;s12s15;s7;s11;s12;s12;s16;s20;s2s21s22;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s1;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6039788 0.1555834 0.1432258 -9.92321 -9.91532 -9.91378 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1.24884 1.26483 1.27538 1.28250 1.30602 1.33964 1.35602 1.36689 1.38812 1.40112 1.41756 1.45402 1.48119 1.52014 1.54797 1.64784 1.67502 1.72199 1.81521 22.36437 22.46876 22.54456 22.55027 22.57836 22.60097 22.61137 22.62816 22.63419 22.65130 22.66746 22.68036 22.69225 22.69976 22.71438 22.71983 22.73700 22.76671 22.76971 22.79129 22.79465 41.57820 41.57993 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 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-0.03753 -0.05537 0.07579 0.07485 0.03158 -0.04395 -0.01741 0.02587 -0.01716 -0.00822 -0.00723 -0.03420 0.07051 0.02470 0.05804 0.01404 -0.04045 -0.00334 0.02185 -0.02682 -0.00223 0.01383 -0.02849 -0.03205 -0.04494 -0.03305 0.01221 -0.00627 -0.00639 0.00916 -0.04761 -0.01030 -0.00967 -0.01143 -0.01013 -0.21616 0.07804 -0.26729 0.00785 0.19735 -0.12315 -0.37153 -0.09732 0.02385 -0.01484 0.09328 -0.11433 0.03466 0.41089 0.13552 -0.02939 0.00690 -0.30749 -0.32436 0.37396 -0.14751 -0.11668 -0.08799 0.33104 -0.16125 0.53192 0.14221 0.09212 -0.07978 -0.11171 -0.15627 -0.21460 -0.10738 0.05522 -0.00900 0.19029 -0.04412 -0.14430 0.35786 0.09300 0.17420 0.13445 -0.18310 -0.04704 0.03359 -0.32319 -0.10997 0.03626 0.01562 -0.31992 0.24576 -0.60416 0.31710 0.24678 0.06456 0.16189 -0.00948 0.75308 0.29564 -0.36669 -0.68637 -1.24580 1.05637 -0.34332 -0.73496 -0.40899 0.04576 -0.37310 1.09295 0.14877 -0.23655 -0.05393 0.00049 -0.29561 -0.25012 0.37936 0.56604 0.87444 -1.05210 -1.00783 -0.95009 0.48264 0.46255 0.78075 0.69244 0.45314 -0.42331 -0.07455 -1.29668 -0.02468 -0.54383 -0.15482 0.66409 0.54438 -0.76636 0.18541 -0.04552 0.82204 0.36129 0.10114 -0.26616 -0.59793 0.14057 -0.04717 1.00586 0.06625 -0.97187 -0.13408 -0.93380 -2.13566 0.48318 0.74828 0.72457 0.54830 0.15874 -0.02610 -0.74141 -0.42221 -0.23944 -0.02917 -0.49032 -0.02328 -0.60825 0.28633 0.01159 -0.06252 0.25751 0.34541 0.71268 0.49482 -0.28890 -0.16134 0.06886 -0.48387 -0.09351 0.73215 0.45667 0.87465 -1.02279 0.03194 0.00985 -1.11678 0.71315 -0.40157 -0.36967 0.25795 -0.33025 0.71384 0.58886 0.40413 0.38847 0.94017 0.01958 -0.22087 -1.25942 -0.39703 -0.84127 -0.71508 -1.43970 1.30029 0.81759 -1.99608 0.37426 0.80028 0.49037 0.34043 -0.11676 -0.28548 -0.26130 -2.04670 -0.35358 1.68072 0.24133 0.43404 0.46523 0.19863 -0.00100 -0.08675 0.06476 -0.12523 -0.10071 -0.07019 0.01718 0.01038 -0.02142 -0.01265 0.00569 -0.03970 -0.00441 0.00116 0.00482 -0.00444 0.03039 0.02900 -0.00392 -0.00581 0.06053 0.03833 -0.00241 -0.00575 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 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 53 H 1S 2S 1 -4.3676 -0.9369 1.0249 4.5830 -188.3689 -129.4158 -139.5305 2.8151 12.8237 1.4762 -35.9305 23.0226 12.9079 2.8151 12.8237 1.4762 -145.0091 -15.4389 -4.4966 7.1222 -21.4604 26.0053 2.6329 0.0487 -4.2568 3.5716 -9844.7398 -1691.3465 -995.8438 55.0085 342.4208 54.6701 4.8609 -49.5564 1.6700 -1417.6625 -1500.8154 -457.7327 24.6635 -34.6185 -16.7677 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.22349999999983 AuxInfo=1/0/N:18,19,14,17,22,10,9,20,8,13,15,21,11,16,23,6,4,5,12,3,7,2,1/CRV:5.3,8.3,12.3,14.3,15.3,22.1/rA:53OO1CCCCCCCCCCCCCC3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s4;s6s8;s5;s6;s7s9;s3;s11;s12s15;s7;s11;s12;s12;s16;s20;s2s21s22;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s1;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5764544 0.1528446 0.1417885 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= 277 278 278 279 279 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 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= 19701 NPrTT= 98476 LenC2= 17773 LenP2D= 56620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.52D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 281 281 281 281 281 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -966.801955694211 -966.998970626965 -0.197014932754 -967.237964919884 -0.238994292919 -963.876433822260 3.361531097625 -967.012538176154 -3.136104353895 -967.327583735302 -0.315045559148 -967.340200076262 -0.012616340960 -967.340608505664 -0.000408429402 -967.340657838346 -0.000049332682 -967.340666665301 -0.000008826955 -967.341390370231 -0.000723704930 -967.341400670111 -0.000010299880 -967.341399138765 0.000001531346 -967.341400956418 -0.000001817653 -967.341400993766 -0.000000037347 -967.341401000705 -0.000000006939 -967.341401001123 -0.000000000418 -967.341401001132 -0.000000000009 -967.341401001241 -0.000000000110 -967.341401001 19 9.632804066438e+02 -6.502408087055e+03 2.445412169129e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274436 IEndB= 274436 NGot= 402653184 MDV= 402479779 LenX= 402479779 LenY= 402395238 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. -1.71833273e+00 -3.68602497e-01 4.03244151e-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 53 8 8 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 1 -0.024647335 0.001077133 0.013613556 0.080154786 0.011578517 -0.029413031 0.001091821 0.006287472 -0.010732636 0.000080300 -0.002384444 0.002985010 -0.001377619 0.002456864 -0.001164348 -0.003027492 0.000356547 -0.001402823 0.002258884 0.001963866 -0.001779340 -0.003224392 -0.001724838 -0.003272827 0.004172909 0.006749680 0.000725157 0.001037741 -0.008412531 -0.000334716 -0.004568253 0.006156788 0.009594268 0.012576383 0.001227595 -0.010112852 -0.004473696 0.005700988 0.001688163 -0.000119364 0.007639821 0.005960944 0.002088524 0.009227160 0.007514409 -0.016224519 -0.002030228 0.008446505 0.000311835 0.004045156 -0.005619545 -0.000823624 0.000245880 -0.004389738 -0.002663041 -0.002996992 0.008920541 -0.022943969 -0.001004849 0.010649906 0.020170705 -0.000406813 -0.009766048 0.022374533 0.004208831 -0.009444234 -0.071835927 -0.012824849 0.025491036 -0.001433419 -0.002817332 0.005226644 0.001066601 0.003982214 -0.006688520 -0.001249539 -0.001802288 0.005171552 0.000913049 0.001729319 -0.000695260 -0.000521504 -0.004021345 0.000908308 0.001120265 0.002816875 -0.000498352 0.001197757 -0.001109048 0.002673322 -0.000525870 0.000604666 -0.001456269 -0.002218000 0.000570204 -0.000259054 0.002907163 -0.004172039 -0.002608417 0.001234229 -0.002466965 -0.001950665 -0.000028478 0.000065541 -0.003660335 0.003174026 -0.002402575 0.003019395 -0.001395661 0.001494277 0.001460815 -0.001841289 -0.006596767 0.000330687 -0.003091089 -0.001061289 0.000239443 0.001052147 -0.002499770 -0.001762299 0.002057513 -0.008089886 -0.000514990 -0.003753426 0.002784759 0.000878924 0.004973059 0.002677223 -0.004454797 0.003220745 -0.002713532 -0.002912064 -0.005213114 0.001320114 -0.002521653 0.003064931 0.005428409 0.001172077 0.004273527 0.000517184 0.000451916 -0.002568740 0.002937404 0.003595406 -0.001003687 -0.004994551 0.000126005 0.001769828 -0.003715481 0.000139937 0.000684903 -0.016329616 -0.003261735 0.000232572 0.005181774 0.001369810 0.001512314 -0.004454234 -0.001677187 0.080154786 0.010792602 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -967.356175861487 -967.356225767715 -0.000049906228 -967.356217779546 0.000007988169 -967.356227001720 -0.000009222174 -967.356864995586 -0.000637993866 -967.356871127526 -0.000006131940 -967.356866165664 0.000004961862 -967.356871622526 -0.000005456862 -967.356871850343 -0.000000227817 -967.356871851727 -0.000000001385 -967.356871852551 -0.000000000824 -967.356871852601 -0.000000000050 -967.356871852579 0.000000000022 -967.356871853 13 9.622376875698e+02 -6.456835971399e+03 2.423229153889e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274436 IEndB= 274436 NGot= 402653184 MDV= 402479779 LenX= 402479779 LenY= 402395238 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. (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 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 -18.755605 -18.732502 -9.971089 -9.957982 -9.939698 -9.930003 -9.922478 -9.918962 -9.913377 -9.910925 -9.909079 -9.908089 -9.906813 -9.903598 -9.902400 -9.902310 -9.901956 -9.899926 -9.894836 -9.891982 -9.890578 -9.887459 -9.880799 -0.924016 -0.922216 -0.803271 -0.779503 -0.741624 -0.729123 -0.700537 -0.693411 -0.673409 -0.663652 -0.644268 -0.629210 -0.621596 -0.601862 -0.583294 -0.563113 -0.553910 -0.536371 -0.519663 -0.502409 -0.482582 -0.479506 -0.450512 -0.442447 -0.433163 -0.432056 -0.425668 -0.415133 -0.405344 -0.401592 -0.397742 -0.388922 -0.381239 -0.375692 -0.373078 -0.365968 -0.360824 -0.357683 -0.351708 -0.348341 -0.343765 -0.339142 -0.335864 -0.334334 -0.325394 -0.320329 -0.314663 -0.313102 -0.308434 -0.307278 -0.302298 -0.296817 -0.289574 -0.285986 -0.277364 -0.272754 -0.265992 -0.259131 -0.250126 -0.239575 -0.225371 -0.213185 -0.184138 -0.091824 -0.039451 0.032389 0.055106 0.061365 0.065223 0.069401 0.072355 0.083666 0.088996 0.092016 0.101044 0.103191 0.105288 0.109357 0.115611 0.118729 0.122542 0.123609 0.127669 0.131040 0.132396 0.135419 0.135665 0.141200 0.144114 0.149132 0.151670 0.160112 0.160965 0.172107 0.174322 0.177344 0.178537 0.183152 0.185581 0.189849 0.194087 0.194460 0.197953 0.206036 0.210344 0.214392 0.217778 0.220227 0.224383 0.230036 0.234848 0.239673 0.244212 0.253564 0.255881 0.258445 0.271787 0.275809 0.278309 0.282482 0.292011 0.297153 0.301821 0.306164 0.311982 0.312704 0.319872 0.334633 0.336563 0.343432 0.349640 0.356022 0.359824 0.365123 0.368384 0.372516 0.379717 0.382921 0.384796 0.392396 0.398566 0.402749 0.405592 0.415971 0.423811 0.434423 0.438211 0.443149 0.448398 0.454366 0.459980 0.466998 0.478063 0.481203 0.486294 0.496146 0.501175 0.508709 0.511307 0.524892 0.528017 0.538399 0.548391 0.554558 0.564266 0.564861 0.580484 0.592857 0.604929 0.611747 0.616083 0.616634 0.642770 0.645123 0.662624 0.668280 0.670661 0.684207 0.708026 0.726926 0.729393 0.773040 0.786706 0.811797 0.814168 0.837848 0.845986 0.856356 0.867223 0.876544 0.888611 0.909226 0.915524 0.918086 0.935883 0.946378 0.955080 0.958834 0.977609 0.979936 0.991709 0.995069 1.005126 1.023269 1.031799 1.046320 1.058200 1.066803 1.079803 1.084024 1.091537 1.098788 1.110225 1.118555 1.128202 1.136791 1.144790 1.155030 1.162463 1.173755 1.181916 1.195114 1.204280 1.212883 1.230007 1.235650 1.255563 1.269477 1.275104 1.284467 1.330871 1.344495 1.352115 1.367664 1.393250 1.414591 1.442712 1.463232 1.503786 1.539948 1.622248 1.664532 1.722009 1.802025 22.355421 22.460468 22.537691 22.546254 22.575550 22.594107 22.609233 22.617604 22.630511 22.642799 22.662315 22.667395 22.682249 22.688544 22.702803 22.703568 22.727410 22.754385 22.765972 22.773852 22.779287 41.573195 41.577914 29.117488 29.117557 15.956291 15.960868 15.957637 15.954545 15.954037 15.958272 15.958535 15.957904 15.953704 15.956834 15.955527 15.955953 15.952745 15.956666 15.956144 15.956640 15.957305 15.955344 15.956663 15.956393 15.955713 2.487732 2.606472 1.328630 1.390747 1.412410 1.406045 1.470979 1.539337 1.505393 1.438923 1.430298 1.429159 1.387346 1.481379 1.408566 1.387079 1.380256 1.478548 1.388932 1.440034 1.516049 1.199472 1.122409 1.181761 1.153623 1.145227 1.114286 1.045956 1.174769 1.123967 1.085016 1.203412 1.194042 1.105241 1.187792 1.100716 1.252733 1.113673 1.112721 1.258761 1.228424 1.427914 1.438712 1.177339 1.532915 1.232179 1.288118 1.308042 1.440664 1.316780 1.483902 1.242656 1.393496 1.379742 1.332236 1.374724 1.370503 1.732145 1.487959 1.262651 1.665923 2.135855 2.357310 1.845702 1.396108 1.354983 1.397579 1.486195 1.158470 1.129475 1.214261 1.160365 1.040760 1.171286 1.248825 1.172951 1.401383 1.199169 1.122026 1.148866 1.193419 1.214546 1.119869 1.069938 1.220650 1.440433 1.317338 1.305262 1.158239 1.332966 1.294806 1.322355 1.197056 1.280090 1.336727 1.288370 1.372358 1.325958 1.413238 1.244470 1.333387 1.487078 1.491298 1.349876 1.176551 1.496878 1.398903 1.268541 1.480927 1.413542 1.319187 1.556653 1.586372 1.552202 1.408960 1.553149 1.751478 1.597407 1.673980 1.497341 1.569753 1.501953 1.569235 1.491718 1.552311 1.602746 1.679044 1.587735 1.541848 1.944458 1.972265 1.673946 1.970021 1.820521 2.027758 2.056002 2.118009 1.705483 2.179752 2.052988 2.134880 2.350870 2.592911 2.389838 2.099208 2.225901 1.849577 1.819359 2.271187 2.187324 2.194849 2.133043 2.745144 2.161612 1.892437 1.989939 2.037446 2.253816 1.957162 2.179672 2.217790 1.972069 2.179861 2.149431 2.454609 2.190062 1.860298 2.060418 2.114403 2.062528 2.160255 2.367571 2.198781 1.880188 1.949523 2.152135 1.957190 2.205217 2.160497 2.121589 2.171965 2.493733 2.356797 2.379485 2.475640 2.247817 2.418096 2.972079 2.539607 2.707696 2.734577 2.750795 2.877927 2.922803 2.904891 2.938413 2.900001 2.943945 2.910104 3.000604 2.967689 2.828171 2.971129 2.915039 2.960875 2.888407 2.718045 2.898345 2.852979 2.924243 2.858385 2.769431 2.719386 2.675803 2.654393 2.732794 2.691074 2.722092 2.770500 2.751323 2.719019 2.859220 2.959515 2.741869 2.836658 2.786290 2.802938 2.694538 2.876072 2.877264 2.875268 2.904037 2.937282 2.905296 2.881268 2.881908 2.984570 3.271444 3.103407 3.216196 3.387671 3.394549 5.155348 5.145716 57.413158 57.420762 57.410493 57.396348 57.406265 57.406258 57.407586 57.396255 57.398941 57.402299 57.399704 57.392399 57.383113 57.399695 57.398062 57.385003 57.395824 57.400081 57.399351 57.405420 57.392860 105.844371 105.842446 9.622376875698D+02 PT9451.300S 2018-02-14T16:49:21.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 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 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|53 H 1S|2S 1.13229 0.85945 0.94135 0.91788 1.17310 1.02214 1.27050 0.42236 0.22708 0.47935 1.13244 0.85922 0.97310 0.83693 1.07227 1.32621 1.00646 0.21964 0.44211 0.34077 1.17434 0.81380 0.71830 0.52735 0.85989 0.86462 0.85993 -0.07827 -0.01052 -0.11194 1.17432 0.81388 0.71475 0.63320 0.87303 0.85481 0.89251 0.05039 0.04045 0.14838 1.17429 0.81388 0.71542 0.63085 0.87071 0.86222 0.89375 0.04661 0.01631 0.10094 1.17434 0.81393 0.71760 0.61276 0.84155 0.87123 0.89591 -0.01790 0.07173 0.17499 1.17449 0.81376 0.74252 0.50537 0.79678 0.85712 0.84782 -0.01314 0.06443 -0.04086 1.17426 0.81407 0.71859 0.67763 0.86768 0.89865 0.90484 0.12629 0.16608 0.20840 1.17425 0.81415 0.71987 0.64630 0.85689 0.90261 0.91578 0.09273 0.19560 0.24432 1.17424 0.81407 0.71620 0.67452 0.87245 0.88284 0.91785 0.10747 0.16462 0.19500 1.17431 0.81404 0.71873 0.60877 0.86370 0.88435 0.87003 0.01668 0.10876 0.00802 1.17428 0.81374 0.71802 0.63141 0.88095 0.86854 0.86342 0.05030 -0.13152 -0.02499 1.17427 0.81411 0.72179 0.64057 0.89040 0.85612 0.92552 0.14803 0.09683 0.23751 1.17419 0.81420 0.72163 0.71542 0.93185 0.92257 0.87621 0.24227 0.26783 0.15746 1.17422 0.81405 0.71730 0.72320 0.88988 0.89527 0.90640 0.17940 0.17991 0.23535 1.17445 0.81373 0.75823 0.35889 0.90898 0.89051 0.76072 -0.12222 -0.26414 0.11212 1.17421 0.81421 0.72660 0.70929 0.93078 0.92162 0.88210 0.28067 0.24018 0.15651 1.17419 0.81427 0.72290 0.70471 0.92807 0.92096 0.88233 0.23967 0.24180 0.15503 1.17420 0.81419 0.72268 0.72474 0.93811 0.92846 0.85851 0.26822 0.23142 0.14588 1.17444 0.81383 0.75825 0.47829 0.91173 0.91067 0.76918 0.03996 0.14015 0.15749 1.17435 0.81386 0.74665 0.61958 0.91187 0.91984 0.80969 0.19826 0.25615 0.24020 1.17439 0.81393 0.75266 0.57853 0.91350 0.90357 0.80768 0.12815 0.14260 0.22374 1.17451 0.81387 0.79224 0.33102 0.85860 0.92335 0.74133 0.07160 0.00029 0.13983 0.51507 0.25179 0.51530 0.26698 0.51259 0.23418 0.51690 0.25810 0.51729 0.28472 0.51865 0.26404 0.51738 0.25661 0.51745 0.25408 0.51747 0.27357 0.51550 0.25537 0.50949 0.24721 0.51789 0.25947 0.51947 0.26499 0.51273 0.22477 0.51626 0.27382 0.51213 0.25796 0.51311 0.24784 0.51733 0.26169 0.51086 0.24116 0.51523 0.25964 0.51554 0.24751 0.51752 0.24959 0.51426 0.26590 0.51217 0.23617 0.51631 0.25590 0.51531 0.25369 0.51958 0.24043 0.49999 0.17785 0.51474 0.21559 0.51382 0.23352 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 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 H -0.445504 -0.209146 0.382487 -0.195723 -0.124977 -0.156138 0.251701 -0.556495 -0.562499 -0.519260 -0.067396 0.155852 -0.505142 -0.823645 -0.715000 0.608731 -0.836165 -0.783924 -0.806424 -0.153993 -0.690444 -0.438759 0.153354 0.233141 0.217717 0.253235 0.224999 0.197988 0.217308 0.226009 0.228464 0.208960 0.229131 0.243291 0.222642 0.215547 0.262498 0.209919 0.229907 0.239053 0.220972 0.247979 0.225129 0.236949 0.232898 0.219846 0.251657 0.227788 0.230995 0.239997 0.322156 0.269675 0.252657 0.00000 -9.93000 -9.92248 -9.91896 -9.91338 -9.91093 -9.90908 -9.90809 -9.90681 -9.90360 -9.90240 -9.90231 -9.90196 -9.89993 -9.89484 -9.89198 -9.89058 -9.88746 -9.88080 -0.92402 -0.92222 -0.80327 -0.77950 -0.74162 -0.72912 -0.70054 -0.69341 -0.67341 -0.66365 -0.64427 -0.62921 -0.62160 -0.60186 -0.58329 -0.56311 -0.55391 -0.53637 -0.51966 -0.50241 -0.48258 -0.47951 -0.45051 -0.44245 -0.43316 -0.43206 -0.42567 -0.41513 -0.40534 -0.40159 -0.39774 -0.38892 -0.38124 -0.37569 -0.37308 -0.36597 -0.36082 -0.35768 -0.35171 -0.34834 -0.34376 -0.33914 -0.33586 -0.33433 -0.32539 -0.32033 -0.31466 -0.31310 -0.30843 -0.30728 -0.30230 -0.29682 -0.28957 -0.28599 -0.27736 -0.27275 -0.26599 -0.25913 -0.25013 -0.23958 -0.22537 -0.21319 -0.18414 -0.09182 -0.03945 0.03239 0.05511 0.06137 0.06522 0.06940 0.07236 0.08367 0.08900 0.09202 0.10104 0.10319 0.10529 0.10936 0.11561 0.11873 0.12254 0.12361 0.12767 0.13104 0.13240 0.13542 0.13567 0.14120 0.14411 0.14913 0.15167 0.16011 0.16096 0.17211 0.17432 0.17734 0.17854 0.18315 0.18558 0.18985 0.19409 0.19446 0.19795 0.20604 0.21034 0.21439 0.21778 0.22023 0.22438 0.23004 0.23485 0.23967 0.24421 0.25356 0.25588 0.25845 0.27179 0.27581 0.27831 0.28248 0.29201 0.29715 0.30182 0.30616 0.31198 0.31270 0.31987 0.33463 0.33656 0.34343 0.34964 0.35602 0.35982 0.36512 0.36838 0.37252 0.37972 0.38292 0.38480 0.39240 0.39857 0.40275 0.40559 0.41597 0.42381 0.43442 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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 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 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 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|53 H 1S|2S 1.13238 0.85937 0.94600 0.92946 1.14249 1.01784 1.27023 0.42306 0.24527 0.48858 1.13255 0.85914 0.97663 0.86682 1.02596 1.33073 0.99972 0.25925 0.46050 0.34207 1.17438 0.81382 0.71689 0.54693 0.85347 0.86021 0.85416 -0.08095 -0.02571 -0.09816 1.17432 0.81388 0.71454 0.63896 0.86630 0.85333 0.89784 0.04854 0.03977 0.13987 1.17432 0.81389 0.71557 0.63988 0.86420 0.85550 0.89755 0.04106 0.01333 0.11749 1.17439 0.81394 0.71808 0.63018 0.82553 0.86523 0.89887 -0.01433 0.07064 0.15612 1.17456 0.81377 0.73928 0.53274 0.77620 0.83678 0.85751 -0.00576 0.06618 -0.01278 1.17429 0.81408 0.71792 0.68660 0.86159 0.89601 0.90219 0.12952 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0.74726 0.62147 0.88998 0.92012 0.81002 0.19204 0.23734 0.23421 1.17443 0.81397 0.75335 0.58253 0.89169 0.90858 0.80535 0.13661 0.12804 0.21681 1.17458 0.81391 0.79012 0.35475 0.82431 0.92005 0.74386 0.07662 -0.01545 0.14067 0.51857 0.25873 0.51823 0.26145 0.51504 0.24872 0.51601 0.26393 0.51446 0.28844 0.51688 0.26728 0.51557 0.26187 0.51752 0.25735 0.51724 0.27025 0.51895 0.25265 0.51108 0.24400 0.51586 0.26966 0.51551 0.27585 0.51304 0.24375 0.51068 0.27098 0.51213 0.26205 0.51396 0.24898 0.51200 0.27308 0.50866 0.24665 0.51118 0.26355 0.51185 0.25283 0.51350 0.25941 0.51044 0.27424 0.50948 0.24314 0.51283 0.26192 0.51197 0.25976 0.51675 0.24686 0.49142 0.18489 0.51126 0.22663 0.51058 0.23743 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 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 H -0.454670 -0.253365 0.384958 -0.187342 -0.132788 -0.138648 0.221517 -0.540887 -0.548992 -0.517703 -0.065837 0.150059 -0.488890 -0.793843 -0.696492 0.561089 -0.817446 -0.768682 -0.787034 -0.180480 -0.640737 -0.411358 0.176561 0.222697 0.220325 0.236240 0.220058 0.197099 0.215836 0.222560 0.225137 0.212509 0.228404 0.244919 0.214472 0.208637 0.243211 0.218348 0.225825 0.237058 0.214920 0.244688 0.225270 0.235324 0.227086 0.215312 0.247380 0.225250 0.228268 0.236386 0.323690 0.262113 0.251988 0.00000 -1.76456485e+00 -3.53570457e-01 5.84129840e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4851 -0.8987 1.4847 4.8091 -190.6285 -128.8200 -141.0472 0.7887 17.4251 2.4767 -37.1299 24.6785 12.4514 0.7887 17.4251 2.4767 -138.6253 -15.9157 6.2328 10.0955 -20.9999 43.2558 -9.6836 -0.0790 -4.4009 -0.5380 -9988.5313 -1702.2718 -1084.4936 -5.2445 527.3779 47.6871 22.5100 18.0349 17.8621 -1428.8323 -1579.6087 -475.2540 59.8675 -5.5375 -19.1312 0 -967.3568719 3.725E-9 4.409E-5 -27.6051745,18.3478937,9.2572808,0.5863452,12.9551498,1.8413665 C01 [X(C21H30O2)] -1.7645648 -0.3535705 0.5841298 @ 0.000022917 0.000050836 0.000075857 0.000103355 0.000024119 -0.000065329 0.000149068 0.000021680 0.000012206 0.000036174 -0.000089595 0.000042343 -0.000043938 0.000030965 -0.000067413 0.000012233 0.000009457 0.000077802 -0.000044445 -0.000013019 0.000012044 -0.000095697 -0.000011243 -0.000003531 0.000029567 0.000071194 -0.000045508 0.000057174 -0.000050111 -0.000002549 0.000035327 -0.000056147 0.000082408 -0.000040111 0.000035992 -0.000143964 -0.000018899 0.000044471 -0.000006529 -0.000071919 0.000045646 -0.000003683 -0.000088581 0.000067725 -0.000026863 0.000029512 -0.000037238 0.000031108 0.000007926 -0.000008517 -0.000084883 -0.000027307 0.000030327 -0.000074935 0.000022046 -0.000034533 0.000020075 -0.000046139 0.000026590 0.000061382 0.000078911 -0.000063949 -0.000064451 0.000072417 0.000062681 -0.000058999 -0.000171365 -0.000077585 0.000199685 0.000003821 0.000011251 -0.000014440 -0.000015894 0.000009725 0.000037752 -0.000005459 -0.000009489 -0.000001907 0.000013530 0.000015107 0.000003202 0.000017218 0.000018888 0.000003268 -0.000012011 -0.000027127 0.000016585 -0.000004590 -0.000020769 0.000019840 -0.000016759 0.000010541 -0.000036860 -0.000000636 0.000009845 -0.000005292 0.000004230 -0.000001935 -0.000006738 0.000016671 0.000012887 0.000003437 -0.000000295 -0.000006620 -0.000011880 -0.000000924 -0.000002653 -0.000013640 0.000005291 -0.000020447 -0.000013029 -0.000005276 0.000012217 -0.000004087 0.000028395 -0.000029168 0.000007706 0.000017651 -0.000026893 -0.000011509 -0.000003197 0.000027541 0.000006791 0.000012153 0.000015975 -0.000002637 -0.000014754 0.000000262 0.000006786 0.000006691 0.000006523 0.000041408 0.000007706 -0.000004817 0.000000982 -0.000008729 -0.000004287 0.000025256 -0.000013952 -0.000008616 0.000009624 0.000008974 -0.000016284 0.000007547 0.000005389 0.000003498 0.000012940 0.000005880 -0.000013025 -0.000016203 0.000000788 -0.000031766 -0.000065502 -0.000029451 -0.000001928 0.000014945 -0.000030689 -0.000008186 0.000019383 284.22349999999983 AuxInfo=1/0/N:18,19,14,17,22,10,9,20,8,13,15,21,11,16,23,6,4,5,12,3,7,2,1/CRV:5.3,8.3,12.3,14.3,15.3,22.1/rA:53OO1CCCCCCCCCCCCCC3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s4;s6s8;s5;s6;s7s9;s3;s11;s12s15;s7;s11;s12;s12;s16;s20;s2s21s22;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s1;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000254077 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C21H30O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.22349999999983 0 1 AuxInfo=1/0/N:18,19,14,17,22,10,9,20,8,13,15,21,11,16,23,6,4,5,12,3,7,2,1/CRV:5.3,8.3,12.3,14.3,15.3,22.1/rA:53OO1CCCCCCCCCCCCCC3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s4;s6s8;s5;s6;s7s9;s3;s11;s12s15;s7;s11;s12;s12;s16;s20;s2s21s22;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s1;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7219.inp" -scrdir="/scratch/" chk=000254077-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000254077 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 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 1 15.9949146 15.9949146 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000276 0.000071 0.033464 0.009602 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.240174e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2104.0121667078 290 672 290 86 86 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 C21H30O2 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 0 284.22349999999983 AuxInfo=1/0/N:18,19,14,17,22,10,9,20,8,13,15,21,11,16,23,6,4,5,12,3,7,2,1/CRV:5.3,8.3,12.3,14.3,15.3,22.1/rA:53OO1CCCCCCCCCCCCCC3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s1s3;s3;s4;s6s8;s5;s6;s7s9;s3;s11;s12s15;s7;s11;s12;s12;s16;s20;s2s21s22;s4;s5;s6;s8;s8;s9;s9;s10;s10;s11;s13;s13;s14;s14;s14;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s1;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5764544 0.1528446 0.1417885 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= 19701 NPrTT= 98476 LenC2= 17773 LenP2D= 56620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 5.52D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 281 281 281 281 281 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -966.840028474260 -967.023501266753 -0.183472792493 -967.170255036581 -0.146753769828 -963.460994816834 3.709260219747 -967.019444878627 -3.558450061793 -967.349508400305 -0.330063521678 -967.354521718909 -0.005013318604 -967.355635277582 -0.001113558674 -967.355985602969 -0.000350325387 -967.356005141980 -0.000019539011 -967.356900346198 -0.000895204218 -967.356907090825 -0.000006744628 -967.356899397584 0.000007693241 -967.356909053295 -0.000009655711 -967.356909609342 -0.000000556048 -967.356909619184 -0.000000009841 -967.356909619942 -0.000000000758 -967.356909620088 -0.000000000146 -967.356909620070 0.000000000019 -967.356909620 19 9.622374847515e+02 -6.456835556024e+03 2.423228994945e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 274924 IEndB= 274924 NGot= 402653184 MDV= 402479291 LenX= 402479291 LenY= 402394750 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= 402652360 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= 810000000 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= 1.75D-14 1.00D-09 XBig12= 4.94D+02 1.46D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 2.74D+02 3.62D+00. 159 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 8.08D-01 5.02D-02. 159 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 3.83D-04 1.40D-03. 74 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 3.15D-08 1.26D-05. 5 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 2.31D-12 8.36D-08. 1 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 2.29D-15 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 716 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.202 2.899 205.477 -22.326 1.690 181.716 500.179 23.400 352.605 -96.039 -1.878 351.160 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13481.500S 2018-02-14T17:45:53.000+01:00 -18.75561 -18.73250 -9.97109 -9.95799 -9.93970 -9.93000 -9.92247 -9.91897 -9.91338 -9.91093 -9.90907 -9.90809 -9.90682 -9.90359 -9.90240 -9.90232 -9.90196 -9.89993 -9.89484 -9.89198 -9.89058 -9.88746 -9.88080 -0.92402 -0.92222 -0.80327 -0.77950 -0.74162 -0.72912 -0.70054 -0.69341 -0.67341 -0.66365 -0.64427 -0.62921 -0.62160 -0.60186 -0.58330 -0.56311 -0.55391 -0.53637 -0.51966 -0.50241 -0.48258 -0.47951 -0.45052 -0.44245 -0.43316 -0.43206 -0.42567 -0.41513 -0.40535 -0.40159 -0.39774 -0.38892 -0.38124 -0.37569 -0.37308 -0.36597 -0.36082 -0.35768 -0.35171 -0.34834 -0.34376 -0.33914 -0.33586 -0.33433 -0.32539 -0.32033 -0.31466 -0.31311 -0.30844 -0.30728 -0.30230 -0.29681 -0.28957 -0.28599 -0.27737 -0.27275 -0.26599 -0.25913 -0.25013 -0.23957 -0.22537 -0.21319 -0.18414 -0.09182 -0.03945 0.03239 0.05510 0.06137 0.06522 0.06940 0.07235 0.08367 0.08900 0.09202 0.10104 0.10319 0.10528 0.10935 0.11561 0.11873 0.12254 0.12361 0.12767 0.13104 0.13239 0.13542 0.13567 0.14119 0.14412 0.14913 0.15167 0.16011 0.16096 0.17211 0.17432 0.17734 0.17854 0.18315 0.18558 0.18985 0.19408 0.19446 0.19795 0.20603 0.21034 0.21439 0.21778 0.22023 0.22438 0.23004 0.23484 0.23967 0.24421 0.25356 0.25588 0.25845 0.27179 0.27581 0.27831 0.28249 0.29200 0.29716 0.30182 0.30617 0.31198 0.31271 0.31987 0.33464 0.33656 0.34343 0.34964 0.35602 0.35983 0.36512 0.36838 0.37251 0.37971 0.38292 0.38479 0.39240 0.39857 0.40275 0.40559 0.41596 0.42381 0.43442 0.43821 0.44314 0.44840 0.45436 0.45998 0.46700 0.47806 0.48120 0.48629 0.49614 0.50117 0.50870 0.51131 0.52488 0.52801 0.53839 0.54839 0.55455 0.56424 0.56486 0.58048 0.59284 0.60492 0.61174 0.61608 0.61663 0.64277 0.64511 0.66263 0.66827 0.67065 0.68422 0.70802 0.72691 0.72939 0.77305 0.78671 0.81180 0.81417 0.83785 0.84599 0.85636 0.86723 0.87655 0.88861 0.90922 0.91552 0.91808 0.93587 0.94638 0.95508 0.95884 0.97760 0.97993 0.99170 0.99506 1.00513 1.02326 1.03180 1.04632 1.05820 1.06679 1.07979 1.08403 1.09154 1.09878 1.11023 1.11855 1.12820 1.13679 1.14479 1.15502 1.16246 1.17375 1.18192 1.19512 1.20429 1.21288 1.23001 1.23565 1.25557 1.26947 1.27510 1.28447 1.33087 1.34449 1.35211 1.36766 1.39326 1.41459 1.44272 1.46324 1.50379 1.53995 1.62225 1.66453 1.72201 1.80202 22.35542 22.46047 22.53769 22.54626 22.57555 22.59411 22.60923 22.61761 22.63051 22.64280 22.66231 22.66739 22.68225 22.68854 22.70280 22.70357 22.72741 22.75438 22.76597 22.77385 22.77929 41.57319 41.57791 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 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 H -0.454642 -0.253361 0.384912 -0.187184 -0.132926 -0.138909 0.221380 -0.540805 -0.548999 -0.517617 -0.065777 0.150294 -0.488944 -0.793848 -0.696500 0.560859 -0.817391 -0.768672 -0.786933 -0.180461 -0.640733 -0.411340 0.176544 0.222655 0.220372 0.236317 0.220067 0.197061 0.215837 0.222559 0.225155 0.212513 0.228425 0.244925 0.214483 0.208651 0.243209 0.218355 0.225835 0.237042 0.214910 0.244674 0.225270 0.235332 0.227093 0.215318 0.247354 0.225230 0.228230 0.236400 0.323689 0.262110 0.251980 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 O C C C C C C C C C C C C C C C C C C C C C -0.130952 -0.253361 0.384912 0.035470 0.087446 0.097409 0.221380 -0.123677 -0.110603 -0.079949 0.162648 0.150294 -0.029535 -0.123633 -0.233623 0.560859 -0.132538 -0.090929 -0.086119 0.055939 -0.378624 -0.159359 0.176544 0.00000 -1.76787091e+00 -3.53740294e-01 5.74480213e-01 2.88201977e+02 2.89914482e+00 2.05476985e+02 -2.23259253e+01 1.69043822e+00 1.81716469e+02 -10.1706 -7.9041 -0.0006 0.0003 0.0005 5.8664 32.7118 48.6692 71.0719 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 32.6737 48.4452 71.0532 76.7914 105.0376 130.3394 172.7852 176.5261 182.6421 193.5352 201.3006 218.2287 234.8630 242.9413 252.8438 262.4248 276.6219 279.2334 296.2754 299.5450 312.5870 325.9802 349.3198 365.5677 377.8308 385.7186 406.5464 420.3327 439.1102 444.7024 472.1551 479.4315 499.6101 515.6358 531.5585 557.9868 566.0790 581.1893 612.8020 661.3742 689.0307 694.4363 718.2717 748.4877 786.1724 792.8687 820.4502 831.1364 846.5701 854.6794 872.3043 888.4374 902.3922 909.4348 916.8156 930.8932 938.5284 940.5573 956.1758 959.7815 986.1940 994.3119 998.0267 1009.0768 1014.0000 1040.8288 1050.5783 1053.4678 1068.2339 1075.6874 1088.5491 1090.4169 1103.9032 1111.8940 1122.1660 1136.9152 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