Gaussian 09 GINC-KIMIK2025 CBGUSER 000259890 EM64L-G09RevD.01 20-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 288.2121999999998 0 1 AuxInfo=1/0/N:14,17,23,16,21,13,19,12,11,20,8,18,22,15,10,6,5,7,4,9,1,2,3/CRV:5.3,7.3,10.3,12.3,13.3,14.3/rA:51OOOCCCCCCCCCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s5;s2s7s8;s6;s4;s10s11;s6;s4;s10;s13;s9;s15s16;s15;s18;s19;s3s20s21;s3;s5;s6;s7;s8;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s17;s17;s17;s1;s2;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27982.inp" -scrdir="/scratch/" chk=000259890.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 000259890 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 16 16 16 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 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 19 19 20 20 21 21 23 23 23 7 44 9 45 22 23 5 7 11 14 6 8 24 10 13 25 9 26 9 27 28 17 12 15 29 12 30 31 32 33 16 34 35 36 37 38 18 19 18 39 40 41 42 43 20 21 46 22 47 22 48 49 50 51 1.4359 0.9882 1.4401 0.9858 1.3799 1.4471 1.5637 1.5561 1.5355 1.5373 1.5319 1.5354 1.1231 1.558 1.5346 1.1164 1.5783 1.1037 1.5512 1.1017 1.1017 1.5173 1.5466 1.514 1.1227 1.538 1.1096 1.1048 1.1073 1.1076 1.5322 1.1055 1.1068 1.0981 1.0942 1.0949 1.4155 1.4001 1.5058 1.1121 1.1101 1.0988 1.0941 1.0988 1.3977 1.3982 1.0922 1.406 1.0872 1.398 1.0828 1.0976 1.0937 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 22 5 5 5 7 7 11 4 4 4 6 6 8 5 5 5 10 10 13 1 1 1 4 4 9 5 5 5 9 9 27 2 2 2 7 7 8 6 6 6 12 12 15 4 4 4 12 12 30 10 10 10 11 11 32 6 6 6 16 16 34 4 4 4 36 36 37 10 10 18 13 13 13 18 18 39 9 9 9 41 41 42 15 15 16 15 15 21 18 18 22 19 19 22 3 3 20 3 3 3 49 49 50 1 2 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 44 45 23 7 11 14 11 14 14 6 8 24 8 24 24 10 13 25 13 25 25 4 9 26 9 26 26 9 27 28 27 28 28 7 8 17 8 17 17 12 15 29 15 29 29 12 30 31 30 31 31 11 32 33 32 33 33 16 34 35 34 35 35 36 37 38 37 38 38 18 19 19 18 39 40 39 40 40 41 42 43 42 43 43 16 20 20 21 46 46 22 47 47 22 48 48 20 21 21 49 50 51 50 51 51 109.0149 110.1166 117.7407 101.6831 107.8211 113.7042 115.9031 107.1816 110.4392 110.3419 104.1772 107.3666 119.8961 107.5043 106.933 107.2158 112.8657 109.8364 109.1109 109.1088 108.6405 107.584 108.399 108.224 105.2657 113.7611 113.3514 103.9772 111.8283 112.579 111.6211 110.898 106.0749 107.0862 110.1882 104.3171 106.6983 113.7589 114.561 110.7904 110.8899 107.9287 112.7932 107.616 106.5595 110.5767 109.4151 110.6574 110.7783 110.0646 105.2259 113.2998 109.3558 109.4697 109.7479 108.8103 105.889 109.8661 110.5366 110.4098 109.8715 110.1593 105.9331 111.0586 112.3224 111.2397 106.9345 107.0708 107.9595 120.9033 120.1785 118.8442 113.9047 109.6581 109.4104 108.2516 109.8165 105.4518 110.9296 112.1967 110.8033 108.374 106.116 108.1838 122.5502 120.0958 117.3469 122.0368 119.6702 118.2927 119.3851 121.6096 119.0052 117.9897 120.0526 121.9574 112.681 125.68 121.6389 101.8388 110.3388 110.3431 110.99 111.0013 111.9001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 44 44 44 45 45 45 23 23 22 22 22 7 7 7 11 11 11 14 14 14 5 5 5 11 11 11 14 14 14 5 5 5 7 7 7 14 14 14 5 5 5 7 7 7 11 11 11 4 4 4 8 8 8 24 24 24 4 4 4 6 6 6 24 24 24 5 5 5 13 13 13 25 25 25 5 5 5 10 10 10 25 25 25 1 1 1 4 4 4 26 26 26 5 5 5 27 27 27 28 28 28 2 2 2 7 7 7 8 8 8 6 6 6 15 15 15 29 29 29 6 6 12 12 29 29 4 4 4 30 30 30 31 31 31 6 6 6 34 34 34 35 35 35 10 10 19 19 10 10 18 18 13 13 39 39 40 40 15 15 16 16 15 15 46 46 18 18 47 47 19 19 48 48 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 7 7 7 9 9 9 22 22 23 23 23 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 4 9 26 7 8 17 20 21 49 50 51 6 8 24 6 8 24 6 8 24 1 9 26 1 9 26 1 9 26 12 30 31 12 30 31 12 30 31 36 37 38 36 37 38 36 37 38 10 13 25 10 13 25 10 13 25 9 27 28 9 27 28 9 27 28 12 15 29 12 15 29 12 15 29 16 34 35 16 34 35 16 34 35 2 8 17 2 8 17 2 8 17 2 7 17 2 7 17 2 7 17 41 42 43 41 42 43 41 42 43 11 32 33 11 32 33 11 32 33 18 19 18 19 18 19 10 32 33 10 32 33 10 32 33 18 39 40 18 39 40 18 39 40 16 20 16 20 21 46 21 46 15 20 15 20 15 20 22 47 22 47 22 48 22 48 3 21 3 21 3 20 3 20 -171.9185 -58.5592 64.76 -61.6917 53.9852 177.4144 -179.6412 0.2371 179.9471 62.0408 -62.1317 172.935 42.9986 -70.1896 -64.7177 165.346 52.1577 58.0857 -71.8507 174.961 84.1715 -31.2774 -155.9631 -32.4341 -147.8831 87.4313 -156.2488 88.3022 -36.3834 57.2065 -65.0757 179.4267 170.3216 48.0395 -67.4581 -67.5754 170.1425 54.6449 -60.8777 58.825 179.9696 -172.4234 -52.7207 68.4239 60.4766 -179.8207 -58.6762 64.0353 -175.789 -54.3966 -175.0033 -54.8276 66.5649 -52.7546 67.4211 -171.1864 -37.5936 82.986 -157.6998 -161.5674 -40.9879 78.3263 75.9048 -163.5157 -44.2015 -57.18 176.7728 60.4059 -179.72 54.2328 -62.1341 61.7224 -64.3248 179.3083 176.0223 54.6025 -62.2805 -64.8952 173.685 56.802 53.9548 -67.465 175.652 12.1169 -105.8618 126.8232 127.0025 9.0238 -118.2912 -108.055 133.9664 6.6513 -98.43 17.4906 144.3294 140.8511 -103.2283 23.6106 22.8064 138.727 -94.4341 51.8877 173.2568 -65.7076 -64.4493 56.9198 177.9554 172.4341 -66.1968 54.8388 53.3156 -69.4504 174.9574 178.2938 55.5278 -60.0645 -64.4613 172.7727 57.1805 -23.8892 159.2754 -148.8131 34.3515 93.3195 -83.5159 -53.4997 69.049 -175.5102 67.9805 -169.4707 -54.03 -176.0667 -53.518 61.9228 43.2766 -78.1977 166.5985 165.094 43.6197 -71.5841 -78.5701 159.9557 44.7519 3.0394 -177.9515 179.9163 -1.0746 177.9993 -1.8169 1.0992 -178.717 -12.713 168.2522 109.5385 -69.4963 -135.8139 45.1513 0.4178 -179.7138 179.4775 -0.6542 -0.4412 179.7312 179.3774 -0.4502 -179.8599 0.2562 0.2683 -179.6156 179.8816 -0.2503 -0.2943 179.5738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 306 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 51 51 51 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= 18915 NPrTT= 94962 LenC2= 16293 LenP2D= 51351. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.97D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00236 0.00285 0.00401 0.00438 0.00514 0.00590 0.00688 0.00818 0.01070 0.01171 0.01498 0.01531 0.01613 0.01820 0.01948 0.02046 0.02059 0.02068 0.02091 0.02108 0.02111 0.02537 0.02718 0.03073 0.03391 0.03646 0.03737 0.03919 0.04036 0.04358 0.04646 0.04715 0.04810 0.04869 0.04987 0.05065 0.05183 0.05310 0.05369 0.05391 0.05559 0.05652 0.05670 0.05731 0.05833 0.05945 0.05976 0.06308 0.06899 0.06968 0.07521 0.07880 0.07892 0.07955 0.08102 0.08245 0.08382 0.08916 0.09548 0.09929 0.10588 0.10986 0.11331 0.11550 0.12929 0.13778 0.14868 0.15394 0.15807 0.15978 0.15984 0.15996 0.16000 0.16000 0.16005 0.16014 0.16044 0.16080 0.16199 0.16333 0.16436 0.16696 0.17934 0.18343 0.18686 0.19150 0.20809 0.21343 0.22659 0.23475 0.24330 0.24599 0.25126 0.25312 0.26099 0.26424 0.27257 0.27451 0.27748 0.28216 0.28352 0.28687 0.28764 0.29105 0.30147 0.30919 0.31280 0.31406 0.31544 0.31961 0.32160 0.32363 0.32573 0.32772 0.32892 0.32946 0.33010 0.33089 0.33175 0.33331 0.33566 0.33669 0.33826 0.33879 0.33952 0.33971 0.34160 0.34322 0.34361 0.34395 0.34483 0.34740 0.35085 0.35675 0.36756 0.39179 0.39434 0.40654 0.41516 0.44623 0.45272 0.45540 0.47100 0.49491 0.50118 0.51298 RFO step: Lambda=-8.76038214D-08. 1 2 0.00111177 0.00000093 0.00000117 0.00000082 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 A101 A102 A103 A104 A105 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 2.76159 1.88912 2.83099 1.87288 2.65963 2.76508 2.95613 2.94828 2.92285 2.93591 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1.88870 1.88779 1.89627 2.12779 2.09219 2.06301 2.14176 2.08487 2.05656 2.11829 2.10217 2.06273 2.07313 2.08869 2.12136 2.01614 2.18023 2.08681 1.83592 1.94497 1.94514 1.91353 1.91343 1.90952 -2.49535 -0.47654 1.63255 -1.58817 0.41810 2.58644 -3.13427 0.00438 -3.14028 1.07062 -1.06803 3.10025 0.80493 -1.15865 -1.05349 2.93437 0.97079 1.08483 -1.21050 3.10911 1.48128 -0.59573 -2.67743 -0.55881 -2.63582 1.56566 -2.71720 1.48897 -0.59273 0.95238 -1.16487 3.08129 2.91820 0.80095 -1.23607 -1.22351 2.94243 0.90541 -1.12584 0.99442 3.07974 -3.06735 -0.94709 1.13823 0.99858 3.11885 -1.07902 1.04707 -3.11409 -1.01585 -3.09583 -0.97381 1.12444 -0.96306 1.15897 -3.02598 -0.69711 1.37216 -2.81090 -2.91810 -0.84883 1.25130 1.23898 -2.97493 -0.87480 -0.95535 3.07897 1.05361 -3.12530 0.90902 -1.11635 1.11410 -1.13477 3.12305 3.03101 0.91526 -1.13776 -1.14114 3.02630 0.97328 0.91555 -1.20020 3.02997 0.17278 -1.89238 2.18733 2.24780 0.18265 -2.02083 -1.92803 2.29000 0.08652 -1.72393 0.31247 2.49667 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0.00044 0.00023 -0.00008 0.00029 0.00075 0.00080 0.00091 0.00051 0.00056 0.00067 0.00067 0.00071 0.00082 -0.00045 -0.00038 -0.00046 -0.00049 -0.00042 -0.00049 -0.00033 -0.00026 -0.00033 0.00059 0.00039 0.00040 0.00048 0.00027 0.00029 0.00046 0.00026 0.00027 0.00040 0.00042 0.00049 0.00060 0.00062 0.00069 0.00051 0.00053 0.00060 -0.00030 -0.00036 -0.00028 0.00000 -0.00005 0.00003 -0.00024 -0.00029 -0.00021 -0.00104 -0.00057 -0.00134 -0.00087 -0.00131 -0.00084 0.00032 0.00040 0.00028 0.00024 0.00032 0.00020 0.00018 0.00026 0.00014 -0.00002 0.00019 0.00036 -0.00012 0.00009 0.00026 -0.00009 0.00012 0.00029 0.00151 0.00103 0.00105 0.00058 -0.00086 -0.00091 -0.00040 -0.00045 -0.00093 -0.00046 -0.00109 -0.00063 -0.00125 -0.00079 -0.00028 -0.00014 -0.00074 -0.00060 -0.00009 -0.00015 -0.00004 -0.00010 -0.00023 -0.00023 -0.00036 -0.00036 0.00041 0.00041 0.00048 0.00047 2.76168 1.88914 2.83135 1.87285 2.65958 2.76508 2.95622 2.94837 2.92282 2.93590 2.90587 2.92063 2.10816 2.94987 2.91736 2.10144 3.03204 2.09812 2.95321 2.09033 2.09110 2.89154 2.94282 2.90630 2.10908 2.93601 2.08924 2.09379 2.09443 2.09083 2.91454 2.09199 2.09742 2.08373 2.08774 2.09040 2.70320 2.67603 2.88745 2.09826 2.09191 2.08710 2.08738 2.08651 2.66680 2.66898 2.06896 2.66942 2.07124 2.67339 2.06741 2.07897 2.09365 2.09371 1.83894 1.89725 2.04728 1.76377 1.89351 1.98144 2.01794 1.88646 1.91875 1.97500 1.80450 1.83649 2.09645 1.86019 1.87386 1.88719 1.98567 1.90779 1.90711 1.89753 1.87705 1.92453 1.92745 1.90364 1.83372 1.95625 1.91767 1.81622 1.93351 1.99269 1.92578 1.93674 1.86000 1.88762 1.93037 1.82682 1.83957 1.97350 2.00474 1.94865 1.94545 1.84186 1.99085 1.85584 1.87069 1.94508 1.89161 1.93045 1.92167 1.91008 1.86315 1.97440 1.90215 1.91629 1.93401 1.88030 1.85269 1.92414 1.93173 1.90450 1.91005 1.92333 1.86939 1.95770 1.97135 1.90841 1.87362 1.87457 1.87388 2.11412 2.11395 2.05419 1.97713 1.89727 1.92915 1.89336 1.91164 1.85057 1.92377 1.93467 1.93144 1.88865 1.88772 1.89632 2.12772 2.09222 2.06304 2.14173 2.08493 2.05653 2.11825 2.10225 2.06268 2.07317 2.08869 2.12133 2.01615 2.18023 2.08681 1.83597 1.94498 1.94515 1.91348 1.91339 1.90954 -2.49225 -0.47337 1.63570 -1.59141 0.41483 2.58329 -3.13479 0.00386 -3.14003 1.07090 -1.06778 3.10025 0.80485 -1.15869 -1.05367 2.93412 0.97058 1.08488 -1.21052 3.10913 1.48154 -0.59541 -2.67730 -0.55835 -2.63529 1.56600 -2.71681 1.48943 -0.59247 0.95220 -1.16505 3.08124 2.91779 0.80054 -1.23635 -1.22395 2.94198 0.90509 -1.12645 0.99380 3.07917 -3.06790 -0.94765 1.13772 0.99809 3.11834 -1.07948 1.04723 -3.11405 -1.01575 -3.09552 -0.97362 1.12469 -0.96291 1.15899 -3.02589 -0.69734 1.37218 -2.81119 -2.91849 -0.84897 1.25084 1.23877 -2.97490 -0.87509 -0.95519 3.07881 1.05381 -3.12491 0.90910 -1.11590 1.11433 -1.13485 3.12333 3.03177 0.91606 -1.13685 -1.14062 3.02685 0.97394 0.91622 -1.19949 3.03079 0.17233 -1.89276 2.18688 2.24731 0.18223 -2.02132 -1.92836 2.28974 0.08619 -1.72333 0.31286 2.49708 2.48505 -1.76195 0.42227 0.42749 2.46369 -1.63528 0.91902 3.00961 -1.16833 -1.13153 0.95907 3.06430 3.03923 -1.15336 0.95188 0.92392 -1.23579 3.02491 -3.13432 0.98915 -1.03333 -1.07647 3.04700 1.02452 -0.38772 2.80106 -2.61431 0.57447 1.61955 -1.47485 -0.92487 1.21724 -3.04624 1.17479 -2.96629 -0.94659 -3.06564 -0.92353 1.09617 0.80393 -1.30209 2.95680 2.93251 0.82650 -1.19781 -1.29936 2.87781 0.85350 0.06758 -3.09580 -3.11964 0.00018 3.09733 -0.04210 0.00135 -3.13808 -0.27454 2.88848 1.83369 -1.28648 -2.43700 0.72602 -0.00135 3.13862 3.11926 -0.02395 -0.00169 -3.14016 3.13778 -0.00069 3.13984 0.00103 -0.00017 -3.13899 -3.13807 0.00047 0.00034 3.13888 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000010 0.005826 0.001112 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.396541e-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 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 19 19 20 20 21 21 23 23 23 7 44 9 45 22 23 5 7 11 14 6 8 24 10 13 25 9 26 9 27 28 17 12 15 29 12 30 31 32 33 16 34 35 36 37 38 18 19 18 39 40 41 42 43 20 21 46 22 47 22 48 49 50 51 1.4614 0.9997 1.4981 0.9911 1.4074 1.4632 1.5643 1.5602 1.5467 1.5536 1.5377 1.5455 1.1156 1.561 1.5438 1.1121 1.6046 1.1103 1.5628 1.1062 1.1065 1.5301 1.5573 1.5379 1.1161 1.5537 1.1056 1.108 1.1083 1.1064 1.5423 1.107 1.1099 1.1027 1.1048 1.1062 1.4304 1.4161 1.528 1.1103 1.107 1.1044 1.1046 1.1041 1.4112 1.4123 1.0948 1.4125 1.0961 1.4147 1.094 1.1001 1.1079 1.1079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 7 9 22 5 5 5 7 7 11 4 4 4 6 6 8 5 5 5 10 10 13 1 1 1 4 4 9 5 5 5 9 9 27 2 2 2 7 7 8 6 6 6 12 12 15 4 4 4 12 12 30 10 10 10 11 11 32 6 6 6 16 16 34 4 4 4 36 36 37 10 10 18 13 13 13 18 18 39 9 9 9 41 41 42 15 15 16 15 15 21 18 18 22 19 19 22 3 3 20 3 3 3 49 49 50 1 2 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 44 45 23 7 11 14 11 14 14 6 8 24 8 24 24 10 13 25 13 25 25 4 9 26 9 26 26 9 27 28 27 28 28 7 8 17 8 17 17 12 15 29 15 29 29 12 30 31 30 31 31 11 32 33 32 33 33 16 34 35 34 35 35 36 37 38 37 38 38 18 19 19 18 39 40 39 40 40 41 42 43 42 43 43 16 20 20 21 46 46 22 47 47 22 48 48 20 21 21 49 50 51 50 51 51 105.3846 108.7075 117.2965 101.0622 108.4955 113.5169 115.6236 108.0897 109.9291 113.154 103.3867 105.2226 120.1194 106.585 107.3678 108.1364 113.7788 109.3026 109.2658 108.7166 107.5432 110.2702 110.44 109.0761 105.0571 112.0829 109.8692 104.0697 110.7785 114.1796 110.3248 110.9561 106.5818 108.1647 110.6024 104.6615 105.3956 113.076 114.8609 111.6441 111.4607 105.5382 114.06 106.3281 107.199 111.4409 108.3881 110.6033 110.1016 109.4377 106.7548 113.1146 108.9855 109.7967 110.8134 107.7365 106.1543 110.2393 110.6868 109.1228 109.4392 110.1935 107.1087 112.1668 112.9497 109.3423 107.3518 107.4078 107.364 121.1378 121.114 117.6964 113.2712 108.7117 110.529 108.4926 109.5199 106.0365 110.2205 110.8451 110.6661 108.2148 108.1625 108.6481 121.9134 119.8739 118.2019 122.7137 119.4542 117.832 121.3689 120.4453 118.1857 118.7817 119.6734 121.5447 115.5165 124.918 119.5653 105.1906 111.4387 111.4482 109.6371 109.6315 109.4077 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 44 44 44 45 45 45 23 23 22 22 22 7 7 7 11 11 11 14 14 14 5 5 5 11 11 11 14 14 14 5 5 5 7 7 7 14 14 14 5 5 5 7 7 7 11 11 11 4 4 4 8 8 8 24 24 24 4 4 4 6 6 6 24 24 24 5 5 5 13 13 13 25 25 25 5 5 5 10 10 10 25 25 25 1 1 1 4 4 4 26 26 26 5 5 5 27 27 27 28 28 28 2 2 2 7 7 7 8 8 8 6 6 6 15 15 15 29 29 29 6 6 12 12 29 29 4 4 4 30 30 30 31 31 31 6 6 6 34 34 34 35 35 35 10 10 19 19 10 10 18 18 13 13 39 39 40 40 15 15 16 16 15 15 46 46 18 18 47 47 19 19 48 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 7 7 7 9 9 9 22 22 23 23 23 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 17 17 17 17 17 17 17 17 17 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 4 9 26 7 8 17 20 21 49 50 51 6 8 24 6 8 24 6 8 24 1 9 26 1 9 26 1 9 26 12 30 31 12 30 31 12 30 31 36 37 38 36 37 38 36 37 38 10 13 25 10 13 25 10 13 25 9 27 28 9 27 28 9 27 28 12 15 29 12 15 29 12 15 29 16 34 35 16 34 35 16 34 35 2 8 17 2 8 17 2 8 17 2 7 17 2 7 17 2 7 17 41 42 43 41 42 43 41 42 43 11 32 33 11 32 33 11 32 33 18 19 18 19 18 19 10 32 33 10 32 33 10 32 33 18 39 40 18 39 40 18 39 40 16 20 16 20 21 46 21 46 15 20 15 20 15 20 22 47 22 47 22 48 22 48 3 21 3 21 3 20 3 -142.9732 -27.3035 93.5382 -90.9953 23.9554 148.1919 -179.5807 0.2508 -179.925 61.3417 -61.1935 177.6313 46.1189 -66.3859 -60.3604 168.1271 55.6224 62.1561 -69.3563 178.139 84.8713 -34.1327 -153.4053 -32.0176 -151.0216 89.7058 -155.6844 85.3116 -33.961 54.5671 -66.7421 176.5451 167.2004 45.8911 -70.8216 -70.102 168.5888 51.876 -64.5061 56.9763 176.4562 -175.7465 -54.2641 65.2158 57.2146 178.697 -61.823 59.9927 -178.4244 -58.2039 -177.3779 -55.795 64.4255 -55.1791 66.4038 -173.3757 -39.9416 78.619 -161.0527 -167.1949 -48.6343 71.694 70.9886 -170.4508 -50.1225 -54.7373 176.4121 60.3672 -179.0663 52.0831 -63.9619 63.833 -65.0176 178.9374 173.6643 52.4407 -65.1888 -65.3824 173.394 55.7646 52.4573 -68.7663 173.6043 9.8995 -108.4252 125.325 128.7896 10.4649 -115.7849 -110.4681 131.2072 4.9573 -98.7737 17.9034 143.0488 142.3552 -100.9677 24.1777 24.4671 141.1442 -93.7105 52.6328 172.414 -66.9686 -64.8662 54.9149 175.5323 174.106 -66.1128 54.5045 52.9542 -70.7852 173.3306 -179.5834 56.6772 -59.2069 -61.6636 174.597 58.7128 -22.1553 160.5214 -149.7122 32.9645 92.8684 -84.4549 -53.0096 69.7199 -174.553 67.2964 -169.9741 -54.247 -175.659 -52.9295 62.7976 46.063 -74.6147 169.3913 168.0274 47.3497 -68.6443 -74.443 164.8794 48.8853 3.7856 -177.4352 -178.8025 -0.0233 177.5133 -2.36 0.1008 -179.7725 -15.6767 165.5246 105.125 -73.6737 -139.5584 41.6428 -0.0615 179.8381 178.7626 -1.3378 -0.0914 -179.909 179.7838 -0.0338 179.913 0.0719 0.0111 -179.8299 -179.8217 0.0034 -0.0076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2121999999998 AuxInfo=1/0/N:14,17,23,16,21,13,19,12,11,20,8,18,22,15,10,6,5,7,4,9,1,2,3/CRV:5.3,7.3,10.3,12.3,13.3,14.3/rA:51OOOCCCCCCCCCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s5;s2s7s8;s6;s4;s10s11;s6;s4;s10;s13;s9;s15s16;s15;s18;s19;s3s20s21;s3;s5;s6;s7;s8;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s17;s17;s17;s1;s2;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7539116 0.1170264 0.1085818 -9.94160 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-0.00421 -0.03574 0.00781 -0.04037 -0.04443 0.03280 -0.02759 -0.01270 0.05489 -0.00145 0.00139 0.00955 0.05564 -0.03772 -0.04212 -0.01752 -0.04711 0.01961 -0.01864 -0.00509 0.05830 0.03368 -0.02255 -0.03877 0.01236 -0.00376 -0.07303 0.00291 -0.04005 0.04855 0.04471 0.02189 -0.01919 -0.00787 0.04792 -0.03992 -0.03273 0.03081 0.03861 -0.00153 0.01602 -0.04331 0.01167 0.05182 0.02379 0.02556 0.02941 -0.00161 0.02365 -0.02481 -0.08877 -0.00210 -0.00888 -0.09770 0.02820 -0.03052 0.01646 0.05891 -0.00045 0.04679 -0.09932 0.18026 0.17029 -0.04749 0.04655 0.01595 -0.00743 0.08051 -0.04958 0.01212 -0.05857 -0.00645 -0.18119 -0.12344 0.01711 -0.13096 -0.07241 -0.07413 0.60794 0.21064 -0.06084 -1.00107 0.09444 0.27601 0.12900 -0.39981 -0.15684 -0.10926 -0.09071 -0.14048 0.04981 -0.10797 0.08908 0.04244 0.19849 0.26509 -0.21011 -0.03647 0.13641 -0.01025 -0.11968 -0.12856 0.00095 0.00814 0.08573 0.08657 -0.05946 -0.16790 -0.02082 -0.10705 0.03721 0.01426 -0.05532 0.03473 -0.03068 0.14629 -0.00093 0.00335 0.00098 0.02459 -0.00266 -0.00257 0.00129 -0.00198 -0.00004 -0.00130 -0.00027 -0.00004 -0.00011 -0.00025 -0.00018 0.00335 0.00070 0.00415 0.00397 0.00004 -0.00278 0.00006 0.00776 0.00026 -0.00075 0.00000 0.00000 0.00005 -0.00034 0.00402 0.00007 0.00003 -0.00004 0.00000 0.00007 -0.00050 0.00002 0.00015 0.00039 0.00001 0.00008 0.00002 0.00032 -0.00001 0.00000 0.00002 0.00011 -0.00285 0.00000 0.00009 -0.00071 -0.00043 0.00096 -0.00041 -0.00118 0.00024 0.00067 -0.00103 -0.00506 0.00788 0.00449 -0.00775 0.00501 -0.00213 -0.01670 0.01262 0.00420 -0.03010 0.01284 -0.02648 -0.02178 0.00144 0.00730 -0.02370 0.11126 -0.00487 0.01116 0.00567 -0.00964 0.03250 -0.00334 -0.01706 -0.01572 -0.00565 0.00599 -0.02935 -0.01657 0.00872 0.01503 -0.04722 -0.00536 -0.05132 0.03632 -0.04213 0.01844 0.04612 0.01647 0.02125 0.04704 -0.01612 0.08128 0.04392 -0.07854 -0.04262 -0.03046 -0.00397 -0.00907 -0.00389 0.01091 -0.11828 -0.05166 0.11607 -0.00765 0.24482 0.03267 0.08108 0.00282 -0.36401 -0.05259 -1.10055 0.00778 0.18913 0.26949 -0.23855 -0.09729 -0.12599 -0.00079 0.05683 -0.03227 0.14778 0.18621 0.18568 -0.41426 0.00430 0.34701 -0.18978 0.01932 0.06584 -0.36121 0.46190 -1.65013 0.18880 -0.15026 0.00544 0.18702 0.49768 -0.35544 0.23574 0.17361 -0.04430 -0.25391 -0.32638 -0.21070 0.00024 -0.10101 -0.07864 0.08557 0.01452 0.03048 0.06166 0.08598 0.02355 -0.00237 -0.04384 -0.05862 0.07085 -0.03495 -0.12282 -0.00716 0.07907 0.07025 -0.16929 -0.04984 -0.15093 -0.16033 0.19355 -0.06405 0.00347 0.13355 -0.01241 -0.05542 0.06748 0.16326 -0.13056 -0.16864 -0.07933 -0.09148 0.09515 0.00428 0.07045 0.11015 0.04992 -0.03846 -0.04081 0.06829 -0.01401 -0.17829 -0.02619 -0.07449 0.12721 0.08349 0.01320 -0.00850 0.02357 0.12007 -0.04186 0.02539 0.14467 0.02155 0.20290 0.08423 -0.21855 0.06832 0.06342 0.05657 0.09831 -0.09093 0.07476 0.07046 -0.14950 -0.04622 -0.10943 -0.27930 -0.18623 -0.31747 -0.16091 -0.56950 0.08074 -0.16637 -0.50029 0.41303 -0.67919 -1.15007 0.25452 -0.27282 -0.08679 -0.06343 -0.23342 0.02961 0.09192 0.15896 -0.06086 0.15919 0.02143 0.02217 -0.07576 0.06998 0.06682 -0.61671 -0.10694 0.03629 1.79501 -0.25941 -0.36921 -0.15442 0.95332 0.22320 0.23393 0.00028 0.10519 0.06032 0.20781 -0.18890 -0.00266 -0.07013 -0.08396 0.10066 0.06042 -0.06118 0.16174 0.09869 -0.14495 -0.05735 -0.17531 -0.22614 -0.13116 0.04538 0.03119 -0.09491 -0.11690 0.07014 -0.02071 -0.04533 0.06614 -0.04773 0.40700 -0.01175 0.00154 -0.00521 -0.17875 0.00935 0.00913 0.00602 0.01208 -0.00112 0.00700 0.00093 0.00082 -0.00100 0.00173 0.00446 -0.01180 -0.00731 -0.01904 -0.01464 0.00966 0.00561 -0.00037 0.05050 0.00090 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 1 0.7481 -0.8975 0.6553 1.3396 -132.4446 -136.6899 -137.9668 -6.3872 -3.9208 -0.2442 3.2558 -0.9895 -2.2663 -6.3872 -3.9208 -0.2442 182.2339 25.5825 -29.4970 31.8807 -85.9254 10.3007 -9.2018 8.6555 -1.8958 -1.1031 -9829.8345 -1542.3960 -615.9023 -151.8206 -1.3971 -14.6151 -6.9059 118.2579 -7.4382 -2051.4912 -1892.5537 -368.1126 36.1383 -2.6810 1.3833 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2121999999998 AuxInfo=1/0/N:14,17,23,16,21,13,19,12,11,20,8,18,22,15,10,6,5,7,4,9,1,2,3/CRV:5.3,7.3,10.3,12.3,13.3,14.3/rA:51OOOCCCCCCCCCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s5;s2s7s8;s6;s4;s10s11;s6;s4;s10;s13;s9;s15s16;s15;s18;s19;s3s20s21;s3;s5;s6;s7;s8;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s17;s17;s17;s1;s2;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7355314 0.1136006 0.1055977 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= 270 270 271 272 272 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 18915 NPrTT= 94962 LenC2= 16197 LenP2D= 50925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.14D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 268 268 268 269 271 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1002.77868566114 -1002.91526153464 -0.136575873497 -1003.23164901284 -0.316387478194 -1003.24326193354 -0.011612920700 -1003.25503683163 -0.011774898091 -1003.25654387853 -0.001507046901 -1003.25658874166 -0.000044863132 -1003.25659524606 -0.000006504403 -1003.25671997850 -0.000124732439 -1003.25672007761 -0.000000099109 -1003.25672056840 -0.000000490793 -1003.25672083256 -0.000000264153 -1003.25672084761 -0.000000015055 -1003.25672084819 -0.000000000578 -1003.25672084828 -0.000000000091 -1003.25672084826 0.000000000020 -1003.25672085 16 9.990853126011e+02 -6.430046665893e+03 2.381759714348e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289641. IVT= 267472 IEndB= 267472 NGot= 939524096 MDV= 97054264 LenX= 97054264 LenY= 96972027 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.94327877e-01 -3.53088812e-01 2.57832218e-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 8 8 8 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 0.001848600 -0.017551265 -0.019811048 -0.021603874 0.013734790 -0.018687408 0.010338437 0.006802665 0.001888172 -0.008988706 -0.001296399 -0.005189885 0.000760277 -0.002396381 0.003282214 -0.001458935 0.000995094 -0.010138659 0.010896848 -0.002258684 0.004122990 0.004967467 0.002423608 0.002068250 0.000411511 0.003391176 0.011661081 -0.004046402 0.000471803 0.000429896 -0.004249614 -0.006779981 -0.005474683 0.002806592 -0.006190725 -0.001097952 -0.001963865 0.003539405 0.002620403 0.007038157 0.004259390 0.001252695 -0.003499502 -0.000740404 -0.002131732 -0.002965397 0.013534282 0.000963254 -0.005632804 0.004022047 0.002588709 0.001681638 0.005122917 0.000401536 -0.000561596 -0.007813396 -0.000788190 -0.003931842 -0.008840509 -0.001698486 0.001756026 -0.003645209 -0.000668346 0.000116319 0.013231284 0.002282077 0.004834450 0.012529911 0.002151729 0.001255524 -0.001817130 0.005829346 0.000298541 0.001437623 -0.004735069 -0.000772954 0.002360223 0.007077917 0.000608785 -0.000996344 0.004064667 -0.002907034 0.001353146 -0.001247487 -0.003748917 0.001036848 0.005100204 0.001065738 0.002390472 0.002228669 0.000366030 -0.002094315 0.002281275 0.002131720 0.000504884 0.000087934 -0.002329036 -0.000344300 0.000452147 -0.000190523 0.001014819 0.001153174 -0.000091884 -0.002849725 -0.001718708 0.002040856 -0.000405443 0.003286468 -0.004064267 0.004840551 0.003498567 -0.003342606 -0.006099523 0.000970828 -0.001459064 -0.000240584 -0.000902856 0.000864601 -0.001134076 0.001404854 -0.002458489 -0.004263106 -0.000926876 0.003090881 -0.001947395 0.005587646 0.001153605 0.004357066 -0.000417387 -0.002482207 0.001174041 0.000180530 0.004679400 -0.001270256 -0.001640155 0.000191653 -0.001062596 0.000083204 0.002372481 0.004237655 0.000653739 0.005184505 -0.005531935 -0.000392663 0.005892198 -0.005928089 -0.000262010 0.002578529 -0.006870117 -0.006194869 0.001518150 -0.008397815 0.004470294 0.021603874 0.005318503 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1003.26935794820 -1003.26938567554 -0.000027727340 -1003.26938557338 0.000000102166 -1003.26938585643 -0.000000283051 -1003.26938587448 -0.000000018053 -1003.26938588022 -0.000000005734 -1003.26938588034 -0.000000000124 -1003.26938588038 -0.000000000038 -1003.26938588 8 9.981507026776e+02 -6.380939925309e+03 2.357629128044e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289641. IVT= 267472 IEndB= 267472 NGot= 939524096 MDV= 97054264 LenX= 97054264 LenY= 96972027 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= 41041 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.784903 -18.773786 -18.741692 -9.964208 -9.954187 -9.946292 -9.937369 -9.905788 -9.903773 -9.899827 -9.899643 -9.898684 -9.897235 -9.896706 -9.896410 -9.895568 -9.895064 -9.891088 -9.889628 -9.887402 -9.885775 -9.882165 -9.878102 -0.959766 -0.946266 -0.905834 -0.786370 -0.770094 -0.733092 -0.712764 -0.690653 -0.680573 -0.667192 -0.651608 -0.633030 -0.619306 -0.604198 -0.588552 -0.562738 -0.546362 -0.531282 -0.515065 -0.510820 -0.491500 -0.473396 -0.462966 -0.455684 -0.438694 -0.426367 -0.424452 -0.413712 -0.406982 -0.406525 -0.397479 -0.391264 -0.377723 -0.375686 -0.370783 -0.365767 -0.364036 -0.353078 -0.350812 -0.345524 -0.343207 -0.337724 -0.334656 -0.328614 -0.319548 -0.314878 -0.310530 -0.306568 -0.304947 -0.293255 -0.286241 -0.283810 -0.277704 -0.271604 -0.266796 -0.258806 -0.255390 -0.250956 -0.241134 -0.232462 -0.209939 -0.204247 -0.180814 -0.030973 -0.015315 0.021853 0.049165 0.056830 0.079434 0.080568 0.084533 0.093933 0.097465 0.099160 0.102678 0.108530 0.111592 0.114681 0.121378 0.125027 0.128650 0.133411 0.139392 0.140710 0.143099 0.147067 0.150853 0.154481 0.157725 0.163532 0.167256 0.168462 0.172059 0.174128 0.180486 0.183923 0.189831 0.193277 0.198570 0.201486 0.206268 0.207424 0.211780 0.216488 0.219374 0.225396 0.229998 0.235674 0.238188 0.242980 0.249749 0.251095 0.263436 0.270287 0.278454 0.282417 0.286742 0.292541 0.297251 0.298803 0.304192 0.311623 0.317532 0.322854 0.324443 0.335258 0.338443 0.344413 0.347477 0.353318 0.364044 0.367939 0.376219 0.379408 0.389412 0.391764 0.400528 0.406743 0.407546 0.413437 0.418587 0.422469 0.426704 0.437591 0.439107 0.446114 0.452670 0.455080 0.458945 0.467989 0.480911 0.488669 0.494227 0.501317 0.503523 0.515797 0.527011 0.539752 0.545477 0.552730 0.559359 0.562395 0.572544 0.584162 0.597296 0.614062 0.620937 0.633683 0.643626 0.650729 0.655208 0.681166 0.699460 0.719932 0.735608 0.741282 0.746760 0.771443 0.773127 0.792763 0.806497 0.817135 0.828849 0.846140 0.863932 0.870742 0.877957 0.885565 0.906307 0.909033 0.922105 0.933338 0.942358 0.956042 0.965025 0.979028 0.986269 1.005217 1.008709 1.027093 1.030907 1.041094 1.049310 1.052450 1.059232 1.062604 1.068823 1.086935 1.095440 1.098574 1.105092 1.112919 1.130185 1.133865 1.150649 1.153345 1.160329 1.193847 1.198428 1.226907 1.233324 1.245876 1.267598 1.273770 1.281990 1.288912 1.314588 1.333962 1.355729 1.364911 1.405657 1.453253 1.465035 1.484195 1.541778 1.622514 1.637421 1.750906 1.798342 1.856222 22.340193 22.479936 22.517203 22.543866 22.562042 22.586036 22.617657 22.626704 22.635777 22.653938 22.662233 22.687853 22.702333 22.709810 22.719800 22.742161 22.746959 22.766674 22.776178 22.817346 41.514921 41.566251 41.589255 29.116571 29.118000 29.117574 15.961001 15.956498 15.958375 15.958460 15.954506 15.958046 15.957473 15.955714 15.953869 15.954128 15.957102 15.955911 15.953962 15.956588 15.956874 15.952853 15.955243 15.957300 15.955696 15.956706 2.538311 2.399604 2.637693 1.370752 1.467678 1.467147 1.401551 1.526352 1.524343 1.550752 1.512485 1.494029 1.534244 1.487811 1.551056 1.434420 1.387313 1.564259 1.579896 1.384722 1.345255 1.357332 1.344897 1.426611 1.254949 1.253771 1.346498 1.079092 1.149964 1.199149 1.106999 1.323657 1.238288 1.294517 1.127150 1.196096 1.211255 1.333864 1.210893 1.189141 1.197807 1.243541 1.330558 1.174740 1.352588 1.363220 1.560782 1.340116 1.392263 1.396045 1.429172 1.560231 1.395046 1.890890 1.467829 1.623730 1.740435 1.740625 1.561619 2.037882 1.183366 2.159616 1.651000 1.353223 1.618828 1.593908 1.871172 1.604610 1.146616 1.152887 1.228824 1.159664 1.365473 1.334024 1.338592 1.334230 1.401853 1.198597 1.176631 1.254850 1.139862 1.321328 1.237387 1.437938 1.191797 1.247597 1.377633 1.227681 1.279263 1.601333 1.364519 1.404088 1.191490 1.143291 1.401603 1.348676 1.422648 1.653944 1.510874 1.317748 1.454764 1.394727 1.390170 1.700348 1.311922 1.456896 1.243381 1.172350 1.617380 1.465869 1.811620 1.413716 1.769982 1.590277 1.595465 1.386225 1.638749 1.348331 1.508212 1.627464 1.733942 1.807861 1.671124 1.413223 1.746773 1.732260 1.859154 1.612161 1.698544 2.051163 2.037159 1.632084 1.909229 2.204456 1.890849 2.148708 1.940608 2.075286 1.919224 2.296815 2.133894 2.012902 2.192488 2.037016 1.953007 2.080602 2.033130 2.345057 2.080565 2.024992 2.091669 1.994115 2.080452 1.926599 2.149429 1.888237 1.927520 2.191070 2.169135 1.950082 2.050764 2.124579 1.996372 2.164380 2.201162 2.088533 2.297264 2.661517 2.718419 2.273466 2.303316 2.196491 2.041072 2.128062 2.141060 2.393223 2.241410 2.491727 2.327336 2.534250 2.547136 2.335804 2.445317 2.585762 2.848741 2.713633 2.658578 2.920194 2.860877 2.854303 2.604201 2.946940 3.043391 2.895651 2.898709 2.829706 2.933923 2.956311 2.819429 2.825920 2.923239 2.851431 2.638517 2.763835 2.699512 2.692950 2.879137 2.856763 2.759480 2.750901 2.852310 2.864342 2.836905 2.690962 2.802309 2.896962 2.852037 2.806640 2.838102 2.809270 2.806275 2.798463 2.775388 2.873056 2.852703 2.928961 2.891318 2.962677 2.889387 2.909597 2.969182 2.963641 3.070616 2.993085 3.168477 3.410472 3.299943 4.856486 5.338545 4.997059 57.410644 57.419211 57.390752 57.419077 57.412493 57.408683 57.411779 57.399539 57.407881 57.393741 57.407050 57.398463 57.377419 57.386416 57.399433 57.397381 57.393893 57.393706 57.397222 57.384528 105.848280 105.841552 105.843273 9.981507026776D+02 PT9146.800S 2018-02-20T15:13:11.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 1.13227 0.85950 0.93747 0.91763 1.09278 1.30055 1.07129 0.31237 0.50497 0.33134 1.13229 0.85949 0.93946 0.91428 1.16388 1.33012 0.96951 0.40148 0.53221 0.21355 1.13228 0.85939 0.94321 0.89094 0.98396 1.15715 1.31020 0.16211 0.34589 0.47733 1.17434 0.81388 0.72243 0.50080 0.85198 0.87660 0.85939 -0.10486 -0.01259 -0.15048 1.17431 0.81390 0.71511 0.62677 0.87611 0.85607 0.89250 0.03121 0.04293 0.11819 1.17429 0.81395 0.71692 0.60484 0.86935 0.86609 0.89359 0.04790 0.01603 0.09263 1.17444 0.81387 0.73793 0.65101 0.92239 0.87447 0.75284 0.18840 0.14086 0.08415 1.17425 0.81407 0.71803 0.67982 0.86255 0.89684 0.92390 0.10827 0.17404 0.35076 1.17447 0.81387 0.74663 0.43507 0.87633 0.88318 0.75115 0.02895 -0.02223 -0.06597 1.17429 0.81393 0.71901 0.58949 0.87036 0.86973 0.89195 0.03058 0.08170 0.14996 1.17425 0.81410 0.71893 0.66735 0.85941 0.88938 0.92492 0.08110 0.15828 0.25647 1.17427 0.81412 0.71973 0.64449 0.87727 0.87886 0.90981 0.10833 0.14857 0.21234 1.17425 0.81413 0.71787 0.67297 0.87727 0.89183 0.90553 0.10275 0.16349 0.21569 1.17419 0.81420 0.72128 0.72708 0.93096 0.92542 0.87665 0.26006 0.25811 0.15878 1.17430 0.81374 0.74727 0.43704 0.91027 0.91389 0.79301 -0.06706 -0.16829 0.18497 1.17422 0.81413 0.72058 0.65885 0.88099 0.89262 0.91559 0.13001 0.17546 0.22349 1.17419 0.81421 0.72754 0.70418 0.90217 0.93156 0.90320 0.19607 0.25425 0.19067 1.17435 0.81377 0.75337 0.40526 0.92592 0.91067 0.76455 -0.13909 -0.11358 0.20185 1.17433 0.81393 0.74778 0.56484 0.92457 0.94275 0.76934 0.00589 0.16269 0.25124 1.17427 0.81395 0.74343 0.57810 0.92738 0.92573 0.80398 0.10911 0.22644 0.25462 1.17425 0.81404 0.74123 0.53923 0.93454 0.91356 0.81809 0.10436 0.11539 0.29265 1.17443 0.81393 0.77704 0.30249 0.77571 0.96338 0.81412 -0.05474 -0.08575 0.19157 1.17432 0.81428 0.75141 0.67784 0.83127 0.85002 0.97165 0.14714 0.13517 0.18569 0.51223 0.26288 0.51508 0.24290 0.52185 0.25732 0.51627 0.24870 0.51397 0.24644 0.50978 0.26634 0.50965 0.23991 0.51656 0.27912 0.51546 0.26180 0.51774 0.29088 0.51757 0.25939 0.51549 0.26239 0.51644 0.25223 0.51840 0.25519 0.51493 0.25834 0.51134 0.26538 0.51278 0.26129 0.51156 0.25842 0.51463 0.27402 0.51157 0.25355 0.48273 0.16474 0.48621 0.17270 0.52037 0.25893 0.51630 0.22041 0.52071 0.23445 0.51471 0.24361 0.51745 0.26194 0.51749 0.26166 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 O O O 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 -0.460172 -0.456265 -0.262462 0.468507 -0.147098 -0.095600 -0.340369 -0.702527 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 1.13233 0.85945 0.94083 0.92533 1.20166 1.22359 1.01871 0.40945 0.46173 0.29383 1.13237 0.85943 0.94431 0.92396 1.13992 1.29365 0.99723 0.39690 0.51587 0.27212 1.13233 0.85936 0.94508 0.90126 0.97106 1.14439 1.31347 0.17587 0.34389 0.48198 1.17437 0.81389 0.72222 0.50914 0.85450 0.86976 0.85031 -0.10682 -0.00631 -0.14091 1.17432 0.81390 0.71568 0.62908 0.86973 0.85324 0.89840 0.03034 0.03493 0.10609 1.17430 0.81396 0.71685 0.60479 0.86509 0.86258 0.89605 0.04332 0.00991 0.12001 1.17448 0.81389 0.73426 0.66046 0.91290 0.85428 0.76176 0.16278 0.11865 0.07740 1.17427 0.81409 0.71689 0.69468 0.85486 0.89231 0.92176 0.11501 0.18747 0.36805 1.17457 0.81384 0.74455 0.47201 0.87057 0.87546 0.72137 0.02161 -0.00359 -0.02313 1.17431 0.81394 0.71868 0.60299 0.85920 0.86587 0.89586 0.02087 0.07886 0.13922 1.17427 0.81412 0.71882 0.67497 0.85016 0.88526 0.92926 0.08183 0.15607 0.24991 1.17429 0.81414 0.71960 0.64841 0.87190 0.87601 0.90809 0.11221 0.14349 0.21428 1.17427 0.81415 0.71827 0.67031 0.87329 0.88860 0.90203 0.10707 0.15902 0.20378 1.17423 0.81423 0.72027 0.73213 0.92543 0.91813 0.87016 0.27020 0.24893 0.15780 1.17436 0.81378 0.74564 0.47427 0.89977 0.90729 0.78395 -0.06591 -0.18748 0.19723 1.17425 0.81414 0.72088 0.66718 0.87363 0.88801 0.91595 0.13189 0.17791 0.21758 1.17423 0.81425 0.72683 0.70813 0.89790 0.92835 0.89490 0.19211 0.25275 0.18389 1.17440 0.81381 0.75156 0.43918 0.91510 0.90329 0.76003 -0.14183 -0.12598 0.21045 1.17436 0.81395 0.74743 0.57875 0.91633 0.93988 0.76376 0.01651 0.16706 0.25578 1.17430 0.81398 0.74269 0.58556 0.91924 0.92453 0.79971 0.10903 0.21976 0.25976 1.17430 0.81407 0.74198 0.55050 0.92638 0.90760 0.80781 0.09612 0.10239 0.29460 1.17446 0.81397 0.77431 0.32783 0.76636 0.95418 0.81014 -0.05345 -0.08497 0.19860 1.17435 0.81432 0.74809 0.68472 0.83723 0.83474 0.96294 0.15408 0.13561 0.18979 0.51423 0.26144 0.51635 0.24903 0.51912 0.27680 0.51353 0.24834 0.51352 0.24629 0.51200 0.27786 0.51029 0.23670 0.51471 0.28420 0.51467 0.26597 0.51733 0.29057 0.51660 0.26889 0.51381 0.27073 0.51380 0.25245 0.51479 0.26594 0.51054 0.26656 0.51164 0.26644 0.51359 0.25948 0.50867 0.25547 0.51025 0.27828 0.50976 0.26092 0.47164 0.17433 0.48585 0.16533 0.51872 0.26050 0.51283 0.23338 0.51618 0.24582 0.51331 0.24428 0.51191 0.26922 0.51196 0.26930 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 O O O 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 -0.466911 -0.475755 -0.268687 0.459853 -0.125720 -0.106846 -0.270860 -0.739400 0.332718 -0.169796 -0.534672 -0.482426 -0.510789 -0.831512 0.257120 -0.581418 -0.773336 0.299997 -0.373825 -0.548537 -0.415759 0.318563 -0.535880 0.224332 0.234611 0.204071 0.238139 0.240188 0.210143 0.253005 0.201092 0.219360 0.192102 0.214503 0.215466 0.233751 0.219265 0.222900 0.221918 0.226932 0.235865 0.211465 0.229326 0.354033 0.348814 0.220781 0.253795 0.238008 0.242408 0.218868 0.218740 0.00000 4.50724831e-01 2.26286696e-01 3.21578685e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1456 0.5752 0.8174 1.5203 -137.2529 -137.2443 -138.4452 -15.4679 -5.2619 -2.9181 0.3945 0.4031 -0.7977 -15.4679 -5.2619 -2.9181 221.2548 33.6519 -27.6668 36.7883 -53.5087 19.9320 -11.1038 13.8376 -0.3806 11.7941 -10273.9621 -1565.4713 -633.0760 -434.4682 -58.9274 -68.5535 -0.0664 146.3777 7.0619 -2151.3902 -1968.2518 -375.7116 -15.3425 -0.0324 -25.5853 0 -1003.2693859 9.98E-9 2.103E-5 0.293329,0.2997272,-0.5930563,-11.5000259,-3.9120699,-2.1695528 C01 [X(C20H28O3)] 0.4507248 0.2262867 0.3215787 @ -0.000007609 0.000004764 -0.000030546 -0.000026275 -0.000004238 -0.000040741 -0.000040499 -0.000007228 -0.000024517 0.000036784 -0.000033694 0.000008567 -0.000046069 -0.000014464 -0.000066663 0.000038467 0.000044882 0.000017800 -0.000047681 0.000054137 0.000038317 -0.000009211 -0.000016365 0.000036566 0.000037726 -0.000020845 -0.000032823 -0.000033029 -0.000017101 -0.000004369 0.000002023 0.000014950 0.000009658 -0.000016148 0.000008257 -0.000019046 0.000009227 -0.000005673 0.000007777 -0.000027749 0.000000873 -0.000013036 0.000032279 -0.000062691 0.000003836 -0.000011437 -0.000033301 -0.000025608 0.000013845 -0.000011894 0.000018103 0.000032325 0.000052556 0.000000222 -0.000053272 0.000001907 -0.000001360 -0.000057936 0.000029483 -0.000005616 0.000024383 0.000026815 -0.000009487 0.000068482 -0.000026479 0.000016883 0.000006471 -0.000003418 0.000008527 0.000007578 0.000008807 0.000028305 -0.000002463 -0.000002963 -0.000016168 -0.000001733 -0.000002516 0.000008495 0.000020050 0.000020324 -0.000006009 0.000008300 0.000019792 -0.000001604 0.000014214 0.000012005 0.000005097 -0.000008075 -0.000000916 -0.000002043 -0.000004815 -0.000012211 -0.000004439 0.000001607 -0.000001504 -0.000004560 -0.000000261 -0.000002721 0.000003050 -0.000004855 0.000004545 0.000007232 -0.000007539 0.000000009 -0.000002143 -0.000007877 -0.000000797 0.000011270 0.000007080 0.000003233 -0.000000101 0.000000449 -0.000008084 0.000007734 0.000001403 0.000001267 0.000009219 0.000001997 0.000010218 0.000011094 -0.000011819 0.000000465 0.000000931 -0.000005432 0.000001112 0.000002266 -0.000004397 0.000008785 -0.000009034 0.000041632 0.000006940 0.000033683 0.000001879 -0.000011569 0.000011624 0.000002658 -0.000005199 0.000007655 0.000012962 -0.000003460 -0.000000288 0.000006265 -0.000009390 0.000008797 0.000004002 -0.000006668 0.000000281 0.000002455 -0.000004695 -0.000007431 -0.000000364 -0.000006046 0.000004642 288.2121999999998 AuxInfo=1/0/N:14,17,23,16,21,13,19,12,11,20,8,18,22,15,10,6,5,7,4,9,1,2,3/CRV:5.3,7.3,10.3,12.3,13.3,14.3/rA:51OOOCCCCCCCCCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s5;s2s7s8;s6;s4;s10s11;s6;s4;s10;s13;s9;s15s16;s15;s18;s19;s3s20s21;s3;s5;s6;s7;s8;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s17;s17;s17;s1;s2;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000259890 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C20H28O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.2121999999998 0 1 AuxInfo=1/0/N:14,17,23,16,21,13,19,12,11,20,8,18,22,15,10,6,5,7,4,9,1,2,3/CRV:5.3,7.3,10.3,12.3,13.3,14.3/rA:51OOOCCCCCCCCCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s5;s2s7s8;s6;s4;s10s11;s6;s4;s10;s13;s9;s15s16;s15;s18;s19;s3s20s21;s3;s5;s6;s7;s8;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s17;s17;s17;s1;s2;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28939.inp" -scrdir="/scratch/" chk=000259890-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 000259890 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 16 16 16 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 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000238 0.000047 0.047600 0.008223 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.397071e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2021.8906694775 286 664 286 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 51 51 51 1.00e+00 60 F C20H28O3 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 0 288.2121999999998 AuxInfo=1/0/N:14,17,23,16,21,13,19,12,11,20,8,18,22,15,10,6,5,7,4,9,1,2,3/CRV:5.3,7.3,10.3,12.3,13.3,14.3/rA:51OOOCCCCCCCCCCCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s4;s5;s2s7s8;s6;s4;s10s11;s6;s4;s10;s13;s9;s15s16;s15;s18;s19;s3s20s21;s3;s5;s6;s7;s8;s8;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s17;s17;s17;s1;s2;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7355314 0.1136006 0.1055977 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= 18915 NPrTT= 94962 LenC2= 16197 LenP2D= 50925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.14D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 270 270 271 271 271 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1002.81738097759 -1002.94493438648 -0.127553408886 -1003.24286577505 -0.297931388567 -1003.25564419653 -0.012778421486 -1003.26749775533 -0.011853558797 -1003.26907380950 -0.001576054169 -1003.26913459191 -0.000060782414 -1003.26914198561 -0.000007393694 -1003.26937763800 -0.000235652388 -1003.26937780317 -0.000000165176 -1003.26937816580 -0.000000362624 -1003.26937838799 -0.000000222190 -1003.26937840211 -0.000000014128 -1003.26937840273 -0.000000000611 -1003.26937840281 -0.000000000080 -1003.26937840286 -0.000000000058 -1003.26937840 16 9.981507165948e+02 -6.380939899712e+03 2.357629135237e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290121. IVT= 267952 IEndB= 267952 NGot= 939524096 MDV= 97053784 LenX= 97053784 LenY= 96971547 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= 41041 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523296 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854037087. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 3.55D+02 1.07D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 1.09D+02 3.01D+00. 153 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 4.12D-01 5.14D-02. 153 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 1.65D-04 1.72D-03. 78 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 1.52D-08 6.37D-06. 5 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 1.21D-12 9.43D-08. 2 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 1.08D-15 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 697 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.283 -7.142 205.398 1.104 2.669 154.858 432.562 -4.367 386.624 13.375 13.572 282.566 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6693.600S 2018-02-20T15:41:24.000+01:00 -18.78490 -18.77379 -18.74169 -9.96421 -9.95419 -9.94629 -9.93737 -9.90579 -9.90377 -9.89983 -9.89965 -9.89868 -9.89724 -9.89671 -9.89641 -9.89557 -9.89506 -9.89109 -9.88963 -9.88740 -9.88577 -9.88216 -9.87810 -0.95977 -0.94627 -0.90583 -0.78637 -0.77009 -0.73309 -0.71276 -0.69065 -0.68057 -0.66719 -0.65161 -0.63303 -0.61931 -0.60420 -0.58855 -0.56274 -0.54636 -0.53128 -0.51506 -0.51082 -0.49150 -0.47340 -0.46297 -0.45569 -0.43869 -0.42637 -0.42445 -0.41371 -0.40698 -0.40653 -0.39748 -0.39126 -0.37772 -0.37568 -0.37078 -0.36577 -0.36404 -0.35308 -0.35081 -0.34552 -0.34321 -0.33772 -0.33465 -0.32861 -0.31955 -0.31488 -0.31053 -0.30657 -0.30495 -0.29326 -0.28624 -0.28381 -0.27770 -0.27160 -0.26680 -0.25881 -0.25539 -0.25096 -0.24113 -0.23246 -0.20994 -0.20424 -0.18081 -0.03097 -0.01532 0.02185 0.04916 0.05682 0.07943 0.08057 0.08453 0.09393 0.09746 0.09916 0.10268 0.10853 0.11159 0.11468 0.12138 0.12503 0.12865 0.13341 0.13939 0.14071 0.14310 0.14707 0.15085 0.15448 0.15773 0.16353 0.16726 0.16846 0.17206 0.17413 0.18049 0.18392 0.18983 0.19328 0.19857 0.20148 0.20627 0.20742 0.21178 0.21649 0.21938 0.22540 0.23000 0.23567 0.23819 0.24298 0.24975 0.25110 0.26343 0.27029 0.27846 0.28242 0.28674 0.29254 0.29725 0.29881 0.30419 0.31162 0.31753 0.32286 0.32444 0.33526 0.33844 0.34441 0.34747 0.35332 0.36405 0.36794 0.37622 0.37941 0.38941 0.39176 0.40053 0.40674 0.40754 0.41343 0.41859 0.42247 0.42670 0.43760 0.43911 0.44611 0.45268 0.45508 0.45895 0.46799 0.48091 0.48867 0.49423 0.50132 0.50352 0.51580 0.52701 0.53976 0.54546 0.55273 0.55935 0.56239 0.57254 0.58416 0.59729 0.61406 0.62093 0.63369 0.64363 0.65074 0.65521 0.68116 0.69946 0.71993 0.73561 0.74128 0.74676 0.77144 0.77313 0.79277 0.80650 0.81713 0.82885 0.84614 0.86393 0.87075 0.87796 0.88556 0.90631 0.90903 0.92211 0.93334 0.94236 0.95604 0.96503 0.97903 0.98627 1.00522 1.00872 1.02709 1.03092 1.04109 1.04931 1.05245 1.05923 1.06260 1.06883 1.08694 1.09544 1.09857 1.10509 1.11292 1.13019 1.13387 1.15065 1.15335 1.16033 1.19385 1.19843 1.22691 1.23333 1.24587 1.26760 1.27377 1.28198 1.28891 1.31459 1.33397 1.35573 1.36491 1.40566 1.45325 1.46504 1.48419 1.54178 1.62251 1.63743 1.75091 1.79834 1.85622 22.34019 22.47994 22.51720 22.54387 22.56204 22.58604 22.61766 22.62670 22.63578 22.65394 22.66223 22.68785 22.70233 22.70981 22.71980 22.74216 22.74696 22.76667 22.77618 22.81735 41.51492 41.56625 41.58926 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 O O O 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 -0.466939 -0.475756 -0.268681 0.459904 -0.125849 -0.107016 -0.270728 -0.739312 0.332614 -0.169740 -0.534661 -0.482481 -0.510707 -0.831507 0.257198 -0.581443 -0.773317 0.299986 -0.373868 -0.548512 -0.415766 0.318537 -0.535878 0.224369 0.234675 0.204063 0.238139 0.240181 0.210140 0.253011 0.201083 0.219370 0.192112 0.214480 0.215447 0.233750 0.219264 0.222892 0.221921 0.226936 0.235865 0.211469 0.229328 0.354023 0.348811 0.220780 0.253785 0.238012 0.242408 0.218867 0.218740 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 O C C C C C C C C C C C C C C C C C C C C -0.112916 -0.126945 -0.268681 0.459904 0.098520 0.127659 -0.066664 -0.260993 0.332614 0.040400 -0.080567 -0.070999 -0.080780 -0.155600 0.257198 -0.132586 -0.096656 0.299986 -0.153088 -0.294727 -0.177754 0.318537 0.144138 0.00000 4.49129405e-01 2.14930236e-01 3.31435986e-01 3.01283076e+02 -7.14236303e+00 2.05398383e+02 1.10434668e+00 2.66906476e+00 1.54857685e+02 -10.7048 -0.0002 0.0004 0.0009 5.4598 11.8630 25.3013 52.0175 64.7876 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.2310 51.9924 64.5385 74.7395 94.8250 100.6166 121.8488 156.2020 170.3780 183.1112 209.6573 218.3934 222.9415 228.8818 236.2508 250.1832 260.1865 289.1694 304.3205 313.4143 335.0971 351.7169 362.0617 367.4686 397.2327 411.1979 423.6653 441.5122 449.3040 482.2012 484.9369 499.0411 517.9312 543.1667 556.9236 571.5760 599.2114 626.6992 637.0177 649.4307 710.0045 714.4702 741.5054 772.1157 785.7973 812.7310 826.9383 843.5397 849.2417 863.5353 885.9473 893.9045 912.1801 915.7725 928.5333 933.2925 940.8259 970.0334 983.3153 1003.6500 1006.9398 1018.6379 1036.3407 1045.6911 1062.4848 1076.5405 1081.6325 1106.2789 1110.9460 1116.2443 1127.0348 1133.3221 1143.5642 1150.6588 1154.4115 1172.7844 1180.1544 1181.8270 1186.2297 1198.6758 1204.2351 1215.7027 1235.9664 1245.2370 1251.9301 1262.2989 1274.2436 1280.0325 1290.0983 1295.9679 1306.5065 1316.9763 1326.2536 1329.7088 1334.3801 1338.2111 1346.0275 1356.7987 1372.9209 1373.9629 1385.2734 1387.3557 1393.8400 1422.2700 1436.4927 1454.6229 1457.8995 1461.6059 1465.0868 1468.1880 1471.7706 1472.9032 1473.3911 1475.2251 1487.8020 1493.7916 1495.1033 1576.3025 1624.5380 2901.2304 2911.5942 2951.9426 2955.2391 2957.5763 2958.0442 2968.4367 2976.4190 2983.3491 2987.5162 2987.7875 2992.3186 3018.9735 3031.0165 3032.7282 3040.9328 3042.8429 3052.6087 3068.9772 3086.6200 3089.1508 3090.3082 3121.0528 3136.4154 3138.6193 3163.3089 3409.7496 3563.0223 4.0664 3.6518 3.9073 3.5734 2.6315 4.0272 1.3905 2.3917 3.9996 3.2860 2.4424 1.6284 1.3091 1.1779 2.8869 1.7475 2.4850 2.5708 2.7031 2.8764 3.5428 2.8751 3.3860 3.4318 3.6790 3.1830 3.0733 2.8420 3.5205 2.8953 2.8792 3.8658 3.1016 4.3517 3.2076 2.6351 3.8997 2.2896 2.0347 1.7516 4.7992 3.4107 2.9076 3.1012 2.6426 1.7402 2.0088 2.1175 2.4929 2.3796 3.0297 1.6388 1.9164 1.9456 1.6295 1.4611 1.8345 1.7753 2.2109 3.7230 2.2690 2.2239 2.1080 3.0272 2.2417 1.6544 2.3808 2.3399 1.2659 1.7328 1.8382 1.9803 1.6324 1.7444 1.8016 1.4945 1.8495 1.4253 1.9305 1.5758 1.8426 1.8775 1.4665 1.8913 2.4149 1.4601 1.3817 1.4460 1.4873 1.3198 1.4541 1.4614 1.4306 1.4445 1.4380 1.4396 1.4249 1.5247 1.6180 4.5790 1.4591 1.2667 1.2720 3.1305 1.2538 1.1268 1.0617 1.0646 1.0507 1.0782 1.0725 1.0827 1.0734 1.0788 1.0632 2.5037 1.0585 7.1431 6.8200 1.0798 1.0798 1.0808 1.0331 1.0833 1.0669 1.0651 1.0606 1.0449 1.0580 1.0391 1.0550 1.0938 1.1001 1.1014 1.1037 1.1026 1.1001 1.0975 1.0985 1.0988 1.0989 1.0991 1.0902 1.0876 1.0949 1.0637 1.0660 0.0015 0.0058 0.0096 0.0118 0.0139 0.0240 0.0122 0.0344 0.0684 0.0649 0.0633 0.0458 0.0383 0.0364 0.0949 0.0644 0.0991 0.1267 0.1475 0.1665 0.2344 0.2096 0.2615 0.2730 0.3420 0.3171 0.3250 0.3264 0.4187 0.3966 0.3989 0.5672 0.4902 0.7564 0.5862 0.5072 0.8250 0.5298 0.4865 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