Gaussian 09 GINC-KIMIK2072 CBGUSER 000264751 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 354.25039999999973 0 1 AuxInfo=1/0/N:28,27,26,10,7,23,18,9,21,20,19,11,25,14,16,17,15,13,6,24,22,12,8,5,1,4,3,2/CRV:6.3,7.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3/rA:53OOOONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s6;s5;s7s9;s5;s8;s11s12;s12;s13;s14;s15s16;s14;s15;s17;s16;s2s19;s18;s3s20s22;s4s21s23;s2;s3;s4;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s1;s18;s19;s20;s21;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29956.inp" -scrdir="/scratch/" chk=000264751.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 000264751 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R57 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 23 26 26 26 27 27 27 28 28 28 8 39 22 26 24 27 25 28 6 9 11 7 8 29 10 30 31 12 32 10 33 34 35 36 13 37 38 13 14 15 16 18 17 19 17 21 20 23 40 22 41 24 42 25 43 24 25 44 45 46 47 48 49 50 51 52 53 1.4471 0.9757 1.3875 1.4548 1.3918 1.4551 1.3784 1.4474 1.4983 1.4983 1.4883 1.54 1.5433 1.121 1.5451 1.1002 1.1044 1.5234 1.115 1.5466 1.1094 1.1069 1.1027 1.1023 1.5166 1.1147 1.117 1.3709 1.4533 1.4562 1.4198 1.4216 1.4148 1.4215 1.4585 1.4123 1.4199 1.3817 1.0964 1.3834 1.0895 1.3813 1.0938 1.3915 1.0897 1.4266 1.413 1.0844 1.0949 1.0934 1.0967 1.0949 1.0934 1.0956 1.0936 1.0937 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 22 24 25 6 6 9 5 5 5 7 7 8 6 6 6 10 10 30 1 1 1 6 6 12 5 5 5 10 10 33 7 7 7 9 9 35 5 5 5 13 13 37 8 8 13 11 11 12 12 12 16 13 13 17 14 14 17 15 15 16 14 14 23 15 15 22 17 17 24 16 16 25 2 2 19 18 18 25 3 3 20 4 4 21 2 2 2 45 45 46 3 3 3 48 48 49 4 4 4 51 51 52 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 39 26 27 28 9 11 11 7 8 29 8 29 29 10 30 31 30 31 31 6 12 32 12 32 32 10 33 34 33 34 34 9 35 36 35 36 36 13 37 38 37 38 38 13 14 14 12 15 15 16 18 18 17 19 19 17 21 21 16 20 20 23 40 40 22 41 41 24 42 42 25 43 43 19 24 24 25 44 44 20 22 22 21 23 23 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 110.4409 114.5201 113.304 117.9293 106.801 110.2999 115.8638 103.7219 104.8919 113.4579 117.0511 109.4241 108.3349 104.4462 111.9962 111.3132 111.647 110.3568 107.144 108.4695 107.0688 107.7349 111.4365 111.9619 109.9648 105.2493 107.1877 113.9417 111.7329 111.2015 107.5273 106.6502 110.7443 111.0514 110.9678 110.8324 106.6539 110.1385 113.6309 106.6446 109.2525 109.6194 107.4414 120.192 119.0207 120.7388 122.8216 116.4205 120.758 119.5577 122.049 118.389 119.5764 121.3778 119.0456 119.562 119.8534 120.5833 119.6676 119.6497 120.6814 122.0736 119.3219 118.6017 120.6911 121.103 118.206 120.6346 120.1029 119.2626 119.7141 120.9002 119.3855 116.6176 123.1331 120.0831 118.4002 120.402 121.1973 117.8196 122.2021 119.8539 113.2883 125.1431 121.5683 102.1704 108.8967 111.0281 111.4653 111.726 111.1931 102.2072 109.387 110.4636 111.315 111.7563 111.3412 110.3545 110.369 101.7344 112.0031 110.9651 110.967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 39 39 26 26 22 22 22 27 27 24 24 24 28 28 25 25 25 9 9 9 11 11 11 6 6 6 11 11 11 6 6 6 9 9 9 5 5 5 8 8 8 29 29 29 5 5 5 7 7 7 29 29 29 6 6 6 30 30 30 31 31 31 1 1 6 6 32 32 5 5 5 33 33 33 34 34 34 5 5 37 37 38 38 8 8 14 14 8 8 13 13 11 11 12 12 12 12 18 18 12 12 16 16 13 13 19 19 13 13 17 17 14 14 21 21 14 14 17 17 15 15 16 16 14 14 40 40 15 15 41 41 17 17 42 42 16 16 43 43 2 2 19 19 18 18 44 44 1 1 1 2 2 2 2 2 3 3 3 3 3 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 8 8 8 22 22 26 26 26 24 24 27 27 27 25 25 28 28 28 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 21 21 21 21 20 20 20 20 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 6 12 32 19 24 45 46 47 20 22 48 49 50 21 23 51 52 53 7 8 29 7 8 29 10 33 34 10 33 34 13 37 38 13 37 38 10 30 31 10 30 31 10 30 31 1 12 32 1 12 32 1 12 32 9 35 36 9 35 36 9 35 36 13 14 13 14 13 14 7 35 36 7 35 36 7 35 36 12 15 12 15 12 15 11 15 11 15 16 18 16 18 17 19 17 19 17 21 17 21 23 40 23 40 16 20 16 20 22 41 22 41 15 20 15 20 25 43 25 43 24 42 24 42 25 44 25 44 2 24 2 24 3 22 3 22 4 23 4 23 3 20 3 20 4 21 4 21 45.2217 165.5946 -76.1636 -124.6886 60.0014 -171.8823 70.1158 -52.6334 -113.9192 70.1459 -175.8082 66.1323 -56.7625 179.7303 -0.4736 62.4481 -61.8853 -179.7228 37.138 160.4605 -81.4906 163.8327 -72.8448 45.2041 -27.2802 -146.3621 94.8051 -150.587 90.3311 -28.5017 52.4215 -70.5209 171.297 173.8764 50.934 -67.2481 -31.7464 -152.7373 87.3384 -146.6904 92.3187 -27.6056 89.6265 -31.3644 -151.2887 171.2432 53.6237 -70.0079 -74.4639 167.9165 44.285 49.7723 -67.8473 168.5212 15.4011 136.2428 -105.453 136.6237 -102.5346 15.7696 -104.3294 16.5123 134.8165 -137.6551 44.8601 -19.1928 163.3224 105.5649 -71.9199 6.7089 -113.9898 127.7029 122.7103 2.0116 -116.2956 -117.1331 122.1682 3.861 -14.5569 165.4771 110.9158 -69.0501 -131.5967 48.4373 -1.3312 178.6333 176.1098 -3.9257 -179.2474 1.5216 3.282 -175.949 -178.7348 1.4212 1.2986 -178.5455 -0.0162 -179.6053 179.2429 -0.3463 179.4587 -1.1621 0.2192 179.5983 1.9476 -177.6372 -178.2047 2.2106 178.4949 -1.5431 -1.3501 178.612 -2.5364 177.044 177.0497 -3.3699 0.1311 179.9563 -179.4538 0.3714 -1.2229 178.7372 179.1966 -0.8433 0.1248 179.8777 -179.2586 0.4942 -175.9795 -0.5181 4.0573 179.5188 -176.6894 -0.6553 3.3502 179.3842 -179.9698 0.2259 0.2023 -179.6021 -7.4562 176.6893 177.3899 1.5354 179.8669 -0.3529 0.1161 179.8963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 23871 NPrTT= 121941 LenC2= 19606 LenP2D= 59640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 4.11D-05 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00319 0.00387 0.00696 0.00759 0.00913 0.00962 0.01063 0.01228 0.01382 0.01484 0.01596 0.01635 0.01699 0.01704 0.01737 0.01773 0.01906 0.01947 0.01967 0.01984 0.02008 0.02027 0.02054 0.02063 0.02071 0.02075 0.02099 0.02109 0.02172 0.02269 0.02470 0.03142 0.03393 0.03685 0.04094 0.04227 0.04723 0.04965 0.05139 0.05373 0.05772 0.05930 0.06241 0.06691 0.06906 0.07042 0.07197 0.07717 0.07969 0.09207 0.09735 0.09908 0.10048 0.10068 0.10413 0.10598 0.10626 0.10674 0.10887 0.14069 0.15421 0.15851 0.15970 0.15990 0.15997 0.15999 0.16000 0.16000 0.16003 0.16014 0.16039 0.16060 0.16124 0.16160 0.16798 0.17279 0.17590 0.18528 0.20465 0.22382 0.22795 0.23376 0.23813 0.24071 0.24243 0.24367 0.24713 0.24817 0.24941 0.24980 0.25019 0.25292 0.26210 0.26712 0.27094 0.27175 0.27437 0.27930 0.28780 0.30367 0.30914 0.31502 0.31537 0.31771 0.31842 0.32063 0.32295 0.32666 0.32830 0.32978 0.33261 0.33425 0.33463 0.33654 0.33912 0.34108 0.34168 0.34249 0.34266 0.34282 0.34333 0.34395 0.34413 0.34420 0.34460 0.34881 0.34884 0.35481 0.36735 0.36856 0.37095 0.37851 0.38326 0.39098 0.39507 0.40023 0.40197 0.40769 0.42255 0.42521 0.43395 0.43984 0.45786 0.46143 0.46383 0.47036 0.48005 0.48819 0.48863 0.49669 0.50894 0.52346 RFO step: Lambda=-2.52028794D-09. 1 2 0.00025417 0.00000006 0.00000049 0.00000049 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 R57 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 2.81520 1.87471 2.67462 2.80132 2.67575 2.80140 2.65718 2.76619 2.78792 2.79206 2.76960 2.93890 2.90347 2.12046 2.96425 2.08667 2.09031 2.89220 2.10437 2.92990 2.08768 2.11838 2.08448 2.08556 2.88457 2.12598 2.09139 2.63637 2.76009 2.75323 2.72966 2.70049 2.72180 2.70264 2.76549 2.68612 2.69382 2.64548 2.06171 2.64072 2.06559 2.64144 2.06533 2.65176 2.06457 2.70851 2.69044 2.06720 2.08007 2.09132 2.08770 2.08004 2.09113 2.08830 2.09315 2.09308 2.07884 1.87464 1.99788 1.99385 2.05183 1.85613 1.95058 2.04060 1.81466 1.90248 1.94010 2.02747 1.91138 1.86846 1.83100 1.94247 1.93368 1.94787 1.92669 1.88277 1.89598 1.89530 1.90321 1.95919 1.89828 1.91118 1.79280 1.93807 1.94863 1.97425 1.92632 1.88418 1.82446 1.92270 1.96374 1.91870 1.94991 1.88429 1.94730 1.94567 1.89201 1.90834 1.90626 1.86189 2.09796 2.08649 2.09757 2.12636 2.05473 2.10196 2.09863 2.12572 2.05822 2.10113 2.11285 2.06917 2.07971 2.08140 2.12206 2.07991 2.07031 2.13295 2.13388 2.07151 2.07727 2.12750 2.11773 2.03794 2.12921 2.11658 2.03710 2.11786 2.11983 2.04537 2.06907 2.12895 2.08395 2.08077 2.08654 2.11586 2.07166 2.12626 2.08470 2.01787 2.17110 2.09421 1.84013 1.91944 1.93682 1.91853 1.93087 1.91688 1.84084 1.91960 1.93611 1.91845 1.93046 1.91721 1.94523 1.94492 1.83442 1.91147 1.91307 1.91323 0.92275 3.05813 -1.14358 -2.07672 1.11823 -3.08510 1.13064 -0.99388 -2.03260 1.14528 -3.09712 1.11824 -1.00634 3.14133 -0.00248 1.07003 -1.07116 3.14102 0.67515 2.84795 -1.37975 2.92117 -1.18921 0.86627 -0.74477 -2.86016 1.31929 -2.93702 1.23078 -0.87296 0.88015 -1.25902 2.97991 3.02443 0.88526 -1.15899 -0.32657 -2.43573 1.75262 -2.41649 1.75754 -0.33730 1.74810 -0.36106 -2.45589 2.90618 0.81005 -1.30756 -1.33525 2.85180 0.73419 0.80601 -1.29012 2.87545 -0.11004 1.95049 -2.22925 1.99555 -2.22711 -0.12367 -2.19392 -0.13339 1.97005 -2.30198 0.89137 -0.20546 2.98789 1.90474 -1.18510 0.50529 -1.55797 2.63361 2.59575 0.53249 -1.55911 -1.57441 2.64551 0.55391 -0.23829 2.88546 1.92212 -1.23731 -2.32967 0.79408 -0.08713 3.07278 3.00238 -0.12090 -3.12237 0.05759 0.07097 -3.03226 -3.05887 0.09066 0.06514 -3.06851 0.03526 -3.09987 3.13995 0.00482 3.09423 -0.08252 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-0.00055 -0.00050 -0.00054 -0.00055 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00011 0.00009 0.00007 0.00004 -0.00006 -0.00006 -0.00001 -0.00002 -0.00005 -0.00004 -0.00002 -0.00001 -0.00004 -0.00005 -0.00003 -0.00005 0.00003 0.00003 0.00003 0.00003 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00002 0.00003 0.00005 0.00005 0.00007 0.00007 0.00003 0.00004 0.00001 0.00002 0.00002 0.00003 0.00002 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00009 -0.00001 -0.00009 -0.00001 0.00005 0.00000 0.00005 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00003 0.00009 -0.00006 -0.00001 0.00000 -0.00003 0.00001 -0.00001 2.81527 1.87471 2.67466 2.80133 2.67571 2.80140 2.65717 2.76619 2.78790 2.79206 2.76959 2.93888 2.90345 2.12047 2.96423 2.08667 2.09031 2.89218 2.10436 2.92993 2.08768 2.11837 2.08448 2.08555 2.88457 2.12599 2.09139 2.63637 2.76009 2.75324 2.72966 2.70049 2.72181 2.70265 2.76550 2.68612 2.69382 2.64548 2.06171 2.64070 2.06558 2.64144 2.06533 2.65176 2.06457 2.70851 2.69043 2.06720 2.08007 2.09132 2.08771 2.08003 2.09113 2.08830 2.09315 2.09308 2.07884 1.87459 1.99780 1.99391 2.05183 1.85618 1.95061 2.04057 1.81463 1.90248 1.94013 2.02746 1.91139 1.86847 1.83101 1.94249 1.93365 1.94785 1.92669 1.88279 1.89593 1.89532 1.90317 1.95921 1.89832 1.91119 1.79286 1.93803 1.94861 1.97421 1.92634 1.88418 1.82452 1.92270 1.96368 1.91873 1.94988 1.88430 1.94733 1.94567 1.89198 1.90834 1.90628 1.86188 2.09796 2.08649 2.09757 2.12635 2.05473 2.10196 2.09863 2.12572 2.05822 2.10114 2.11286 2.06916 2.07971 2.08139 2.12206 2.07991 2.07032 2.13294 2.13388 2.07151 2.07727 2.12750 2.11774 2.03794 2.12922 2.11658 2.03709 2.11786 2.11983 2.04536 2.06910 2.12890 2.08397 2.08077 2.08654 2.11586 2.07166 2.12629 2.08467 2.01787 2.17110 2.09421 1.84012 1.91947 1.93680 1.91854 1.93088 1.91685 1.84083 1.91959 1.93612 1.91844 1.93047 1.91721 1.94524 1.94492 1.83442 1.91147 1.91307 1.91323 0.92228 3.05767 -1.14405 -2.07645 1.11841 -3.08566 1.13006 -0.99443 -2.03282 1.14511 -3.09704 1.11833 -1.00625 3.14127 -0.00256 1.07011 -1.07108 3.14109 0.67523 2.84801 -1.37967 2.92128 -1.18913 0.86637 -0.74452 -2.85989 1.31959 -2.93683 1.23099 -0.87272 0.88009 -1.25909 2.97986 3.02444 0.88526 -1.15897 -0.32695 -2.43609 1.75224 -2.41685 1.75719 -0.33767 1.74774 -0.36141 -2.45626 2.90620 0.81006 -1.30759 -1.33527 2.85178 0.73413 0.80599 -1.29015 2.87539 -0.10952 1.95107 -2.22870 1.99609 -2.22651 -0.12309 -2.19337 -0.13278 1.97064 -2.30206 0.89134 -0.20556 2.98783 1.90469 -1.18510 0.50481 -1.55849 2.63308 2.59525 0.53195 -1.55967 -1.57492 2.64497 0.55335 -0.23832 2.88546 1.92211 -1.23730 -2.32968 0.79410 -0.08701 3.07287 3.00245 -0.12086 -3.12243 0.05753 0.07095 -3.03227 -3.05892 0.09063 0.06512 -3.06852 0.03523 -3.09992 3.13992 0.00477 3.09427 -0.08249 -0.00982 3.09661 0.04138 -3.09379 -3.10797 0.04005 3.11653 -0.02069 -0.01725 3.12871 -0.08939 3.04554 3.04560 -0.10266 0.00121 3.12471 -3.13377 -0.01027 -0.01598 3.09854 3.13224 -0.03642 0.00861 -3.13954 -3.09770 0.03733 -3.12000 -0.03028 0.01741 3.10714 -3.13777 -0.03163 0.02973 3.13587 3.13690 -0.00256 0.01265 -3.12681 -0.03574 -3.14073 -3.12362 0.05458 -3.14152 -0.00226 0.00674 -3.13718 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001649 0.000254 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.407755e-09 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 R57 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 23 26 26 26 27 27 27 28 28 28 8 39 22 26 24 27 25 28 6 9 11 7 8 29 10 30 31 12 32 10 33 34 35 36 13 37 38 13 14 15 16 18 17 19 17 21 20 23 40 22 41 24 42 25 43 24 25 44 45 46 47 48 49 50 51 52 53 1.4897 0.9921 1.4154 1.4824 1.4159 1.4824 1.4061 1.4638 1.4753 1.4775 1.4656 1.5552 1.5364 1.1221 1.5686 1.1042 1.1061 1.5305 1.1136 1.5504 1.1048 1.121 1.1031 1.1036 1.5264 1.125 1.1067 1.3951 1.4606 1.4569 1.4445 1.429 1.4403 1.4302 1.4634 1.4214 1.4255 1.3999 1.091 1.3974 1.0931 1.3978 1.0929 1.4032 1.0925 1.4333 1.4237 1.0939 1.1007 1.1067 1.1048 1.1007 1.1066 1.1051 1.1076 1.1076 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 22 24 25 6 6 9 5 5 5 7 7 8 6 6 6 10 10 30 1 1 1 6 6 12 5 5 5 10 10 33 7 7 7 9 9 35 5 5 5 13 13 37 8 8 13 11 11 12 12 12 16 13 13 17 14 14 17 15 15 16 14 14 23 15 15 22 17 17 24 16 16 25 2 2 19 18 18 25 3 3 20 4 4 21 2 2 2 45 45 46 3 3 3 48 48 49 4 4 4 51 51 52 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 39 26 27 28 9 11 11 7 8 29 8 29 29 10 30 31 30 31 31 6 12 32 12 32 32 10 33 34 33 34 34 9 35 36 35 36 36 13 37 38 37 38 38 13 14 14 12 15 15 16 18 18 17 19 19 17 21 21 16 20 20 23 40 40 22 41 41 24 42 42 25 43 43 19 24 24 25 44 44 20 22 22 21 23 23 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 107.4088 114.4698 114.2391 117.5615 106.3486 111.7598 116.9177 103.9723 109.0038 111.1597 116.1657 109.514 107.0549 104.9086 111.2953 110.7919 111.6047 110.3914 107.8747 108.6314 108.5928 109.0461 112.2531 108.7634 109.5027 102.7198 111.043 111.6481 113.116 110.3698 107.9554 104.534 110.1628 112.514 109.9334 111.7218 107.9616 111.5722 111.4785 108.4044 109.3398 109.2208 106.6783 120.2045 119.547 120.1818 121.8313 117.7272 120.4336 120.2428 121.7949 117.9272 120.3861 121.0575 118.5549 119.1585 119.2552 121.5853 119.17 118.6202 122.2088 122.2622 118.6889 119.0188 121.8968 121.3372 116.7656 121.9947 121.271 116.7173 121.3443 121.457 117.191 118.5492 121.9796 119.4014 119.2193 119.5499 121.2297 118.6976 121.8258 119.4443 115.6153 124.3949 119.9897 105.4317 109.9758 110.9714 109.9235 110.6304 109.8291 105.4726 109.9849 110.9308 109.9188 110.6071 109.8483 111.4537 111.4358 105.1048 109.5192 109.611 109.6199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 39 39 26 26 22 22 22 27 27 24 24 24 28 28 25 25 25 9 9 9 11 11 11 6 6 6 11 11 11 6 6 6 9 9 9 5 5 5 8 8 8 29 29 29 5 5 5 7 7 7 29 29 29 6 6 6 30 30 30 31 31 31 1 1 6 6 32 32 5 5 5 33 33 33 34 34 34 5 5 37 37 38 38 8 8 14 14 8 8 13 13 11 11 12 12 12 12 18 18 12 12 16 16 13 13 19 19 13 13 17 17 14 14 21 21 14 14 17 17 15 15 16 16 14 14 40 40 15 15 41 41 17 17 42 42 16 16 43 43 2 2 19 19 18 18 44 1 1 1 2 2 2 2 2 3 3 3 3 3 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 8 8 8 22 22 26 26 26 24 24 27 27 27 25 25 28 28 28 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 21 21 21 21 20 20 20 20 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 6 12 32 19 24 45 46 47 20 22 48 49 50 21 23 51 52 53 7 8 29 7 8 29 10 33 34 10 33 34 13 37 38 13 37 38 10 30 31 10 30 31 10 30 31 1 12 32 1 12 32 1 12 32 9 35 36 9 35 36 9 35 36 13 14 13 14 13 14 7 35 36 7 35 36 7 35 36 12 15 12 15 12 15 11 15 11 15 16 18 16 18 17 19 17 19 17 21 17 21 23 40 23 40 16 20 16 20 22 41 22 41 15 20 15 20 25 43 25 43 24 42 24 42 25 44 25 44 2 24 2 24 3 22 3 22 4 23 4 23 3 20 3 20 4 21 4 52.8699 175.2182 -65.5221 -118.9873 64.07 -176.7632 64.7811 -56.945 -116.4595 65.6195 -177.4517 64.0705 -57.6588 179.9847 -0.1419 61.3082 -61.373 179.9669 38.6831 163.1758 -79.054 167.3706 -68.1367 49.6335 -42.6723 -163.8752 75.5896 -168.2788 70.5183 -50.0168 50.4288 -72.1364 170.7364 173.287 50.7218 -66.4054 -18.7113 -139.557 100.4178 -138.455 100.6994 -19.3259 100.1586 -20.6871 -140.7124 166.5117 46.4123 -74.9178 -76.5044 163.3962 42.0661 46.1807 -73.9187 164.7512 -6.3047 111.7547 -127.7268 114.3366 -127.604 -7.0855 -125.7024 -7.6429 112.8755 -131.8938 51.0715 -11.7719 171.1934 109.1333 -67.9014 28.9509 -89.265 150.8947 148.7256 30.5096 -89.3307 -90.2073 151.5767 31.7364 -13.6532 165.3248 110.1293 -70.8927 -133.4804 45.4975 -4.9921 176.0572 172.0237 -6.927 -178.8986 3.2998 4.066 -173.7356 -175.2604 5.1946 3.7325 -175.8125 2.0205 -177.6092 179.9057 0.276 177.2865 -4.7282 -0.564 177.4214 2.3722 -177.2597 -178.0715 2.2966 178.5634 -1.1864 -0.9898 179.2604 -5.1246 174.4935 174.4961 -5.8857 0.0675 179.0309 -179.5529 -0.5894 -0.9169 177.5316 179.463 -2.0885 0.4929 -179.8823 -177.486 2.1387 -178.7579 -1.7345 1.0028 178.0261 -179.7838 -1.8122 1.7008 179.6724 179.7323 -0.1471 0.7264 -179.153 -2.0495 -179.9553 -178.9668 3.1273 -179.9962 -0.128 0.3856 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 354.25039999999973 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0 0 0 354.25039999999973 AuxInfo=1/0/N:28,27,26,10,7,23,18,9,21,20,19,11,25,14,16,17,15,13,6,24,22,12,8,5,1,4,3,2/CRV:6.3,7.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3/rA:53OOOONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s6;s5;s7s9;s5;s8;s11s12;s12;s13;s14;s15s16;s14;s15;s17;s16;s2s19;s18;s3s20s22;s4s21s23;s2;s3;s4;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s1;s18;s19;s20;s21;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1716067 0.1399142 0.0797731 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= 312 312 314 315 315 MxSgAt= 53 MxSgA2= 53. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F 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= 23871 NPrTT= 121941 LenC2= 19504 LenP2D= 59231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 4.98D-05 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 312 312 314 315 315 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1245.04267238176 -1245.15354897933 -0.110876597579 -1245.36719968928 -0.213650709944 -1245.39137877849 -0.024179089211 -1245.41753683702 -0.026158058533 -1245.42021244761 -0.002675610584 -1245.42029039158 -0.000077943969 -1245.42030728873 -0.000016897151 -1245.42030444295 0.000002845775 -1245.42029419310 0.000010249854 -1245.42028647232 0.000007720773 -1245.42044954798 -0.000163075653 -1245.42047946383 -0.000029915855 -1245.42047929283 0.000000170999 -1245.42047949430 -0.000000201470 -1245.42047949721 -0.000000002909 -1245.42047949764 -0.000000000426 -1245.42047949770 -0.000000000064 -1245.42047949775 -0.000000000045 -1245.42047949769 0.000000000052 -1245.42047950 20 1.240465734447e+03 -8.114860298276e+03 3.024359022497e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349316 IEndB= 349316 NGot= 402653184 MDV= 402429739 LenX= 402429739 LenY= 402320398 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. 1.01407298e+00 2.17219328e-01 -2.20083843e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 -0.001769048 -0.017144265 -0.018095901 -0.001115287 0.005463034 -0.009185239 -0.006239201 -0.002030530 0.008329497 -0.010626614 -0.006325810 0.000261773 0.001949181 0.005900425 -0.021565092 -0.007227784 0.000067846 0.016484785 -0.000288616 -0.007130358 0.001272680 0.002010409 0.006188672 -0.000861941 -0.005901785 -0.002337826 0.015191984 0.007988929 0.006954943 0.001126177 0.010350654 -0.000824889 0.017777535 0.008652177 -0.010170964 0.003742887 -0.012323866 0.016725060 0.000443741 0.010747893 0.001954146 -0.000533217 0.011294662 0.004846922 0.000289191 -0.012352994 0.004577881 -0.000413580 -0.006139306 -0.013825557 -0.001469737 0.015397124 0.002968252 0.003814614 0.008814442 -0.004879153 -0.000714910 0.008427995 -0.007005576 0.001924687 0.004450061 0.008390558 -0.000801605 0.004340799 -0.002844365 -0.004208668 -0.005659536 -0.005665125 0.000741555 0.003977625 -0.001035286 0.005510265 -0.006967209 0.003154880 -0.000494904 -0.004954744 0.008927984 -0.003845328 -0.010114116 0.000773890 0.004335642 -0.013622995 0.000325989 0.000084623 -0.002274143 0.000465395 0.001922435 0.001355823 -0.000768065 -0.002953506 -0.002336643 -0.000981557 0.001787121 0.000766552 0.007912305 0.000643621 0.001108876 0.002569056 -0.003075449 -0.003367532 0.000553372 -0.004914647 0.000831432 -0.000180938 0.000091603 -0.000357951 0.000996806 -0.001253585 0.002954815 0.002961828 -0.003023780 0.001068807 -0.002909669 -0.005304800 0.012780646 0.001932081 -0.001541504 -0.005423604 0.001155789 -0.000690725 -0.001198803 0.002322448 -0.000993104 -0.002496094 0.004703403 0.000122952 0.000150344 -0.004603002 0.000718590 0.003125599 -0.005412098 0.000560355 -0.005982090 0.004561783 0.006061836 0.000612168 0.001760880 0.008944457 -0.004084897 -0.001268844 0.003123977 -0.005893821 0.003000282 -0.007237955 -0.000013598 -0.002829533 -0.008408025 0.000217318 0.005691658 -0.004475408 0.006102173 -0.004788362 0.005464332 0.006018178 -0.005127772 -0.005051983 0.003237595 -0.007718024 0.000341675 0.021565092 0.006368318 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1245.43806491613 -1245.43806277967 0.000002136459 -1245.43803528187 0.000027497803 -1245.43805670806 -0.000021426199 -1245.43805156513 0.000005142938 -1245.43804969634 0.000001868788 -1245.43805401893 -0.000004322590 -1245.43805698179 -0.000002962865 -1245.43819543165 -0.000138449856 -1245.43821378955 -0.000018357904 -1245.43821377319 0.000000016362 -1245.43821379903 -0.000000025835 -1245.43821380015 -0.000000001127 -1245.43821380039 -0.000000000242 -1245.43821380044 -0.000000000050 -1245.43821380049 -0.000000000041 -1245.43821380 16 1.239384690069e+03 -8.063339919097e+03 2.999138783911e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349316 IEndB= 349316 NGot= 402653184 MDV= 402429739 LenX= 402429739 LenY= 402320398 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 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-9.955828 -9.955239 -9.951589 -9.946198 -9.937081 -9.936414 -9.925519 -9.923952 -9.920622 -9.912292 -9.911779 -9.910503 -9.909622 -9.908415 -9.904355 -9.902196 -9.900425 -9.900178 -9.899705 -9.898654 -9.893180 -9.890399 -0.960614 -0.959682 -0.939871 -0.925773 -0.860778 -0.796319 -0.764186 -0.742175 -0.713981 -0.701841 -0.691195 -0.681990 -0.661033 -0.657607 -0.637309 -0.622479 -0.615597 -0.611016 -0.582915 -0.560203 -0.545048 -0.535661 -0.530198 -0.522692 -0.500726 -0.480277 -0.471621 -0.462832 -0.456799 -0.446663 -0.439962 -0.434654 -0.423955 -0.414139 -0.408663 -0.407273 -0.406549 -0.396012 -0.395331 -0.392154 -0.388684 -0.381930 -0.376964 -0.372143 -0.371153 -0.363266 -0.360038 -0.351281 -0.349301 -0.341672 -0.337528 -0.335822 -0.324163 -0.321327 -0.312171 -0.306882 -0.302026 -0.299569 -0.292024 -0.288617 -0.283940 -0.275686 -0.274279 -0.264050 -0.251414 -0.248149 -0.226297 -0.220063 -0.214700 -0.202890 -0.189000 -0.169830 -0.168281 -0.060173 -0.056120 -0.017668 0.004281 0.022225 0.038680 0.048461 0.049906 0.059170 0.065644 0.082187 0.092218 0.094103 0.096738 0.103176 0.105095 0.112761 0.113973 0.119514 0.125606 0.130969 0.133557 0.137849 0.143585 0.147504 0.153914 0.156410 0.158494 0.161508 0.167858 0.169218 0.172466 0.172841 0.175781 0.178444 0.181367 0.184074 0.187810 0.190345 0.196278 0.202832 0.208536 0.216785 0.218609 0.223486 0.225849 0.228238 0.232556 0.235853 0.241684 0.245311 0.256030 0.256531 0.259977 0.265347 0.271289 0.275896 0.277680 0.282612 0.290614 0.292982 0.295398 0.295919 0.301069 0.305505 0.307054 0.311648 0.315930 0.318731 0.319511 0.324407 0.330347 0.336712 0.342262 0.345083 0.350272 0.356584 0.364902 0.369963 0.375639 0.377226 0.379602 0.382009 0.391415 0.396617 0.401708 0.407651 0.412190 0.416510 0.420380 0.426600 0.430593 0.432093 0.436099 0.442367 0.447348 0.455693 0.457614 0.470492 0.475398 0.478769 0.486360 0.492441 0.505651 0.506829 0.513000 0.520602 0.535143 0.539537 0.544900 0.557113 0.564221 0.579707 0.587097 0.596026 0.601273 0.605841 0.609932 0.618319 0.623787 0.632089 0.645877 0.656056 0.668352 0.683338 0.690666 0.706767 0.731485 0.746967 0.750353 0.765770 0.781471 0.787951 0.796969 0.807267 0.830306 0.833557 0.842274 0.858393 0.862496 0.867446 0.872907 0.876910 0.887751 0.903258 0.906098 0.924676 0.943155 0.948164 0.959981 0.965119 0.970083 0.978903 0.990584 0.995992 1.010872 1.028807 1.031538 1.040775 1.045217 1.049055 1.053820 1.059233 1.074097 1.075835 1.088567 1.099145 1.103672 1.113658 1.123952 1.128564 1.142152 1.147297 1.154403 1.166448 1.176901 1.181975 1.191733 1.195535 1.205635 1.209226 1.221196 1.229397 1.255503 1.262145 1.275616 1.299018 1.319449 1.330594 1.376664 1.397222 1.423534 1.441619 1.496402 1.517914 1.585569 1.639094 1.731708 1.737389 1.772492 1.802085 22.287877 22.461038 22.508231 22.517603 22.519463 22.528550 22.539405 22.579036 22.592526 22.597980 22.610041 22.644915 22.653895 22.679288 22.688131 22.703201 22.740152 22.753926 22.757277 22.779563 22.811244 22.822280 22.869169 31.572281 41.516832 41.556926 41.566478 41.573603 29.116502 29.117501 29.117536 29.118265 22.047482 15.954832 15.955775 15.954916 15.957935 15.958330 15.958468 15.958510 15.956619 15.956340 15.958033 15.952863 15.952828 15.952999 15.952891 15.953146 15.952944 15.957345 15.957971 15.952233 15.952324 15.953625 15.953159 15.952352 2.538383 2.434708 2.618198 2.484823 1.701807 1.504068 1.563276 1.530357 1.557285 1.651603 1.598461 1.615139 1.674602 1.622642 1.580273 1.655236 1.648978 1.636418 1.586453 1.603019 1.651589 1.497969 1.412234 1.491970 1.542473 1.389314 1.339954 1.515053 1.441404 1.682288 1.436552 1.382183 1.134281 1.293102 1.394902 1.181028 1.282247 1.157857 1.205124 1.391789 1.381633 1.314464 1.284499 1.207979 1.353033 1.335451 1.304286 1.091842 1.444658 1.495310 1.467076 1.188549 1.303589 1.448366 1.395326 1.479623 1.589088 1.704110 1.780941 1.560132 1.313796 1.859611 1.804339 1.866131 1.842887 1.337174 1.694379 2.113307 2.090542 1.790861 1.516073 1.573498 1.647025 1.551289 1.455183 1.583772 1.582670 1.778078 1.790706 1.676361 1.848471 1.908522 1.293164 1.181043 1.595000 1.210270 1.519864 1.224796 1.394807 1.299536 1.440858 1.441756 1.235004 1.332519 1.287193 1.310726 1.681222 1.523786 1.474905 1.339558 1.630458 1.493606 1.407492 1.323933 1.603606 1.191365 1.707446 1.475130 1.180426 1.569495 1.497409 1.452372 1.695026 1.749066 1.659832 1.616570 1.973982 1.537314 1.377588 1.485038 1.486535 1.127178 1.337978 1.551135 1.457242 1.725444 1.251531 1.870832 1.487750 1.540985 1.452543 1.748080 1.771103 1.502422 1.932440 1.838877 1.648013 1.703081 1.651617 1.738781 1.987949 1.831727 1.920997 1.827060 1.713552 1.528093 1.473756 1.657769 1.707769 1.676599 1.700173 1.838463 1.809774 2.113298 1.911503 1.600784 1.973617 2.044578 1.894573 1.942607 2.013089 1.955917 2.098207 2.098117 2.036063 1.938454 2.420222 2.089246 1.839303 2.071164 2.259583 2.149779 1.761949 2.204918 1.927202 1.794621 1.918607 1.909469 2.480422 1.752326 2.203556 2.321829 2.435442 2.019944 2.102496 2.134916 1.958759 2.317138 1.926510 3.048782 2.126834 1.931338 2.171817 2.377697 2.506283 3.173404 2.057655 2.420613 2.521318 2.525044 2.469898 2.232871 2.478767 2.312713 2.335023 2.398138 2.661760 2.461810 2.581888 2.703906 2.594160 2.674062 2.719597 2.776986 2.538902 2.756698 3.025570 2.780172 2.554141 3.001411 2.862256 2.771485 2.720981 2.670740 2.620988 3.021385 2.765503 2.932606 2.832001 2.764546 2.741928 2.745452 2.605667 2.755566 2.770510 2.643312 2.589227 2.638679 2.697815 2.807953 2.871149 2.709463 2.801710 2.700813 2.759493 2.729496 2.684377 2.747757 2.823876 2.746250 2.908489 2.760277 2.716476 3.021667 3.084919 2.820817 2.940948 2.890279 3.081993 3.146972 3.048676 3.293309 2.970647 2.942865 3.057964 3.341913 2.997190 3.006771 3.173275 3.877135 5.409870 4.668966 5.399711 5.375506 57.409854 57.405996 57.411967 57.391285 57.391236 57.412923 57.394212 57.413182 57.405301 57.403419 57.399252 57.404791 57.404894 57.406916 57.386201 57.392367 57.404960 57.405324 57.401998 57.400081 57.386209 57.394358 57.386509 80.072623 105.848347 105.842640 105.841435 105.839851 1.239384690069D+03 PT21566.100S Tue Mar 6 01:35:06 2018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13230 0.85949 0.94108 0.91150 1.06833 1.19330 1.20018 0.29663 0.43729 0.41878 1.13228 0.85943 0.93897 0.90557 1.20226 1.08657 1.16092 0.33010 0.29290 0.37318 1.13228 0.85944 0.93829 0.91001 1.01168 1.33206 1.10513 0.22516 0.44523 0.32707 1.13228 0.85939 0.94328 0.88943 1.17210 0.96789 1.31200 0.37481 0.12666 0.47833 1.15952 0.83067 0.83647 0.81008 0.89526 0.92367 1.15951 0.07437 0.13998 0.33569 1.17439 0.81394 0.73081 0.57733 0.86805 0.83513 0.88239 0.03085 0.03929 0.14172 1.17427 0.81417 0.72336 0.64113 0.87533 0.87403 0.92447 0.13255 0.13107 0.22694 1.17441 0.81382 0.74015 0.62755 0.90765 0.80081 0.85059 0.15976 0.12418 0.08768 1.17435 0.81418 0.73428 0.61904 0.83261 0.85035 0.94340 0.04982 0.12488 0.23024 1.17428 0.81422 0.72492 0.61949 0.88676 0.85327 0.92532 0.13562 0.09407 0.23021 1.17429 0.81405 0.72815 0.66890 0.80353 0.91338 0.93240 0.06300 0.16529 0.20907 1.17430 0.81365 0.74922 0.42349 0.89456 0.93160 0.78662 -0.11627 0.00337 0.21296 1.17429 0.81367 0.74577 0.42945 0.90970 0.91371 0.79123 0.02597 0.11176 0.22696 1.17426 0.81372 0.74698 0.46721 0.91862 0.91973 0.80106 -0.30107 -0.06800 0.22062 1.17428 0.81368 0.74757 0.47729 0.92204 0.92431 0.78680 -0.19294 -0.31431 0.21401 1.17430 0.81368 0.75123 0.44744 0.92876 0.92210 0.77520 -0.13768 -0.07112 0.21958 1.17427 0.81369 0.74892 0.45933 0.92206 0.92250 0.78816 -0.15590 -0.09292 0.21303 1.17435 0.81385 0.75247 0.57473 0.97286 0.91611 0.73780 0.18723 -0.03497 0.21675 1.17428 0.81387 0.74391 0.58872 0.92366 0.94294 0.78716 0.23454 0.17134 0.26630 1.17429 0.81386 0.74501 0.57841 0.93208 0.93752 0.77775 0.13122 0.21381 0.24666 1.17423 0.81392 0.74105 0.57390 0.94442 0.91248 0.80717 0.21065 0.12388 0.24964 1.17435 0.81379 0.76376 0.33946 0.94032 0.79332 0.83409 -0.05102 -0.00649 0.20936 1.17426 0.81399 0.74292 0.54779 0.90422 0.95148 0.80739 0.07127 0.15558 0.29278 1.17434 0.81379 0.76110 0.33973 0.76850 0.95777 0.84439 -0.02774 -0.01872 0.21476 1.17442 0.81381 0.77587 0.31228 0.90036 0.84373 0.80920 -0.04890 -0.09464 0.19861 1.17433 0.81426 0.74851 0.69109 0.85743 0.96452 0.82860 0.14571 0.18651 0.13054 1.17434 0.81426 0.74896 0.68741 0.92255 0.94860 0.77713 0.17780 0.18301 0.10284 1.17432 0.81427 0.75148 0.67893 0.95270 0.72835 0.97165 0.19977 0.08245 0.18431 0.51123 0.23815 0.51761 0.27553 0.51492 0.25082 0.51341 0.25174 0.51591 0.26330 0.51742 0.28942 0.51592 0.25699 0.51647 0.26080 0.51124 0.27625 0.51143 0.25654 0.49517 0.16099 0.50948 0.20430 0.51661 0.20861 0.51492 0.23452 0.51747 0.23160 0.52020 0.23381 0.51719 0.25719 0.51825 0.25768 0.51209 0.22582 0.51699 0.25447 0.51795 0.25524 0.51496 0.23479 0.51748 0.26113 0.51735 0.26042 0.51450 0.24337 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.458872 -0.282182 -0.286356 -0.256152 -0.165225 -0.093903 -0.517330 -0.286604 -0.373164 -0.458163 -0.472061 0.126503 -0.142527 0.306867 0.447266 0.176510 0.206868 -0.311169 -0.646723 -0.550608 -0.551351 0.189051 -0.461679 0.172088 0.315260 -0.541482 -0.536907 -0.538249 0.250618 0.206856 0.234259 0.234856 0.220783 0.193159 0.227085 0.222725 0.212510 0.232030 0.343834 0.286218 0.274780 0.250553 0.250932 0.245988 0.225625 0.224068 0.262088 0.228536 0.226811 0.250244 0.221385 0.222223 0.242129 0.00000 -9.95625 -9.95583 -9.95524 -9.95159 -9.94620 -9.93708 -9.93641 -9.92552 -9.92395 -9.92062 -9.91229 -9.91178 -9.91050 -9.90962 -9.90841 -9.90436 -9.90220 -9.90042 -9.90018 -9.89970 -9.89865 -9.89318 -9.89040 -0.96061 -0.95968 -0.93987 -0.92577 -0.86078 -0.79632 -0.76419 -0.74217 -0.71398 -0.70184 -0.69120 -0.68199 -0.66103 -0.65761 -0.63731 -0.62248 -0.61560 -0.61102 -0.58291 -0.56020 -0.54505 -0.53566 -0.53020 -0.52269 -0.50073 -0.48028 -0.47162 -0.46283 -0.45680 -0.44666 -0.43996 -0.43465 -0.42396 -0.41414 -0.40866 -0.40727 -0.40655 -0.39601 -0.39533 -0.39215 -0.38868 -0.38193 -0.37696 -0.37214 -0.37115 -0.36327 -0.36004 -0.35128 -0.34930 -0.34167 -0.33753 -0.33582 -0.32416 -0.32133 -0.31217 -0.30688 -0.30203 -0.29957 -0.29202 -0.28862 -0.28394 -0.27569 -0.27428 -0.26405 -0.25141 -0.24815 -0.22630 -0.22006 -0.21470 -0.20289 -0.18900 -0.16983 -0.16828 -0.06017 -0.05612 -0.01767 0.00428 0.02222 0.03868 0.04846 0.04991 0.05917 0.06564 0.08219 0.09222 0.09410 0.09674 0.10318 0.10510 0.11276 0.11397 0.11951 0.12561 0.13097 0.13356 0.13785 0.14359 0.14750 0.15391 0.15641 0.15849 0.16151 0.16786 0.16922 0.17247 0.17284 0.17578 0.17844 0.18137 0.18407 0.18781 0.19034 0.19628 0.20283 0.20854 0.21679 0.21861 0.22349 0.22585 0.22824 0.23256 0.23585 0.24168 0.24531 0.25603 0.25653 0.25998 0.26535 0.27129 0.27590 0.27768 0.28261 0.29061 0.29298 0.29540 0.29592 0.30107 0.30550 0.30705 0.31165 0.31593 0.31873 0.31951 0.32441 0.33035 0.33671 0.34226 0.34508 0.35027 0.35658 0.36490 0.36996 0.37564 0.37723 0.37960 0.38201 0.39141 0.39662 0.40171 0.40765 0.41219 0.41651 0.42038 0.42660 0.43059 0.43209 0.43610 0.44237 0.44735 0.45569 0.45761 0.47049 0.47540 0.47877 0.48636 0.49244 0.50565 0.50683 0.51300 0.52060 0.53514 0.53954 0.54490 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1.17443 0.81381 0.73628 0.64905 0.90469 0.82426 0.81955 0.18599 0.14520 0.07025 1.17435 0.81417 0.73397 0.62249 0.83260 0.85295 0.93940 0.05919 0.11707 0.23633 1.17431 0.81422 0.72545 0.62766 0.88146 0.84994 0.92024 0.13532 0.10631 0.20569 1.17427 0.81407 0.72713 0.67696 0.81108 0.91092 0.93421 0.05641 0.15947 0.21514 1.17433 0.81370 0.74682 0.45265 0.88704 0.92156 0.78595 -0.10907 -0.01975 0.21517 1.17433 0.81370 0.74496 0.46118 0.90572 0.90510 0.78308 0.01595 0.09253 0.22804 1.17430 0.81375 0.74655 0.49068 0.90893 0.91549 0.79286 -0.28786 -0.06158 0.21253 1.17431 0.81372 0.74619 0.49850 0.91611 0.91459 0.78574 -0.16230 -0.29571 0.21651 1.17433 0.81372 0.74950 0.47272 0.91724 0.91436 0.77673 -0.13753 -0.08789 0.21368 1.17431 0.81372 0.74807 0.48029 0.91543 0.91365 0.78497 -0.16202 -0.12241 0.21756 1.17436 0.81389 0.75153 0.58692 0.96270 0.90947 0.74511 0.19268 -0.00869 0.22443 1.17430 0.81389 0.74355 0.60173 0.91737 0.93939 0.78257 0.22229 0.17363 0.26769 1.17431 0.81389 0.74475 0.58666 0.92802 0.93163 0.77747 0.13125 0.22590 0.24890 1.17426 0.81395 0.74120 0.58326 0.94326 0.90431 0.80297 0.21355 0.11556 0.24893 1.17440 0.81383 0.76125 0.37054 0.92994 0.78263 0.82965 -0.05550 -0.01490 0.21279 1.17430 0.81401 0.74324 0.55941 0.89848 0.94216 0.79970 0.05889 0.14891 0.28925 1.17440 0.81383 0.76043 0.36805 0.75868 0.95015 0.83429 -0.01842 -0.04601 0.21593 1.17446 0.81386 0.77308 0.33543 0.89297 0.83158 0.80626 -0.05047 -0.09239 0.20014 1.17438 0.81430 0.74651 0.69680 0.87834 0.95914 0.78839 0.16210 0.19398 0.11683 1.17438 0.81431 0.74653 0.69616 0.92382 0.93541 0.76638 0.18492 0.18235 0.10562 1.17435 0.81431 0.74821 0.68568 0.93622 0.73587 0.96296 0.19865 0.09031 0.18897 0.51120 0.24422 0.51609 0.27178 0.51506 0.26044 0.51351 0.26482 0.51676 0.25243 0.51207 0.30866 0.51534 0.25608 0.51459 0.27642 0.50706 0.29291 0.51472 0.24376 0.49037 0.16672 0.51417 0.20341 0.51493 0.21512 0.51410 0.23110 0.51526 0.23142 0.51610 0.24413 0.51424 0.25803 0.51270 0.26509 0.50924 0.23442 0.51420 0.25734 0.51257 0.26331 0.50970 0.23766 0.51202 0.26867 0.51195 0.26754 0.51318 0.24343 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.445534 -0.296573 -0.295228 -0.264313 -0.118231 -0.084621 -0.504156 -0.323528 -0.382519 -0.440593 -0.479656 0.131615 -0.124575 0.294370 0.392338 0.193126 0.236421 -0.352409 -0.636405 -0.562777 -0.541250 0.195369 -0.428363 0.188669 0.315075 -0.530773 -0.529879 -0.535533 0.244583 0.212133 0.224498 0.221663 0.230811 0.179267 0.228576 0.208988 0.200029 0.241522 0.342902 0.282414 0.269943 0.254803 0.253325 0.239766 0.227731 0.222207 0.256336 0.228461 0.224123 0.252638 0.219309 0.220507 0.243396 0.00000 1.05425524e+00 2.15127928e-01 5.60982643e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6796 0.5468 0.1426 2.7386 -136.9951 -136.5669 -168.1052 -6.1946 1.4219 -0.1736 10.2273 10.6555 -20.8828 -6.1946 1.4219 -0.1736 21.9250 -153.5680 -1.5258 -8.0611 59.7300 -41.9772 -22.9224 14.2110 38.0960 -14.9295 -8286.8451 -6136.0582 -490.3613 -244.5858 104.1182 -7.8927 59.3668 46.6029 67.9572 -2575.5244 -1554.3072 -1337.8688 29.7592 -53.7116 -12.0408 0 -1245.4382138 7.465E-9 4.065E-6 7.6037519,7.92211,-15.5258619,-4.6055685,1.0571177,-0.1290425 C01 [X(C23H25N1O4)] 1.0542552 0.2151279 0.0560983 @ 0.000001916 -0.000011276 -0.000005946 -0.000011335 0.000010376 -0.000004801 0.000013402 -0.000000531 -0.000004404 -0.000002202 0.000003531 0.000002196 -0.000003964 -0.000001272 -0.000001181 -0.000000356 -0.000007583 -0.000003377 0.000001181 -0.000002468 0.000001415 -0.000003153 0.000009216 0.000010031 0.000003657 0.000002983 -0.000001304 0.000003325 -0.000003168 -0.000004621 0.000002389 -0.000000701 -0.000002129 0.000000762 -0.000004969 -0.000003376 0.000002349 0.000000188 0.000000928 -0.000000578 0.000002666 -0.000001400 0.000003622 -0.000000435 0.000002676 -0.000001749 0.000001324 0.000001278 -0.000003318 0.000000779 0.000000827 -0.000001484 -0.000002031 -0.000000220 -0.000004144 0.000002644 0.000002596 0.000002861 0.000000369 0.000003707 -0.000000571 0.000001679 -0.000000106 0.000018611 -0.000008584 0.000002782 -0.000003965 0.000000151 -0.000000014 -0.000017448 0.000009401 0.000001969 -0.000003519 -0.000002483 -0.000001715 0.000009908 0.000002861 0.000002518 -0.000001249 0.000006358 0.000006339 -0.000003049 0.000000213 -0.000000632 0.000000055 -0.000001031 -0.000002925 0.000000350 -0.000000678 -0.000002127 0.000000154 -0.000003229 -0.000000851 -0.000001086 -0.000004215 -0.000001920 0.000002799 -0.000004723 0.000000061 0.000001005 -0.000002853 -0.000000602 0.000000639 -0.000004894 -0.000001665 0.000000807 -0.000005658 -0.000005068 0.000001149 -0.000000399 -0.000000808 0.000005204 -0.000001930 -0.000000676 -0.000002051 0.000002400 -0.000002773 -0.000001539 -0.000000838 -0.000000796 0.000000210 0.000000359 -0.000000583 -0.000001182 0.000002809 0.000001574 -0.000001377 0.000000971 0.000000278 -0.000002473 -0.000000720 -0.000000034 0.000004385 0.000002926 0.000002291 0.000001186 -0.000000108 0.000002989 0.000000759 0.000001718 0.000002183 0.000000480 0.000003696 0.000002786 -0.000000830 0.000002684 0.000002309 0.000000805 0.000001929 0.000001332 -0.000003447 0.000000087 0.000000123 -0.000003856 0.000001060 0.000000333 -0.000004048 0.000001399 0.000000534 354.25039999999973 AuxInfo=1/0/N:28,27,26,10,7,23,18,9,21,20,19,11,25,14,16,17,15,13,6,24,22,12,8,5,1,4,3,2/CRV:6.3,7.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3/rA:53OOOONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s6;s5;s7s9;s5;s8;s11s12;s12;s13;s14;s15s16;s14;s15;s17;s16;s2s19;s18;s3s20s22;s4s21s23;s2;s3;s4;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s1;s18;s19;s20;s21;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000264751 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C23H25NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 354.25039999999973 0 1 AuxInfo=1/0/N:28,27,26,10,7,23,18,9,21,20,19,11,25,14,16,17,15,13,6,24,22,12,8,5,1,4,3,2/CRV:6.3,7.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3/rA:53OOOONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s6;s5;s7s9;s5;s8;s11s12;s12;s13;s14;s15s16;s14;s15;s17;s16;s2s19;s18;s3s20s22;s4s21s23;s2;s3;s4;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s1;s18;s19;s20;s21;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12653.inp" -scrdir="/scratch/" chk=000264751-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 000264751 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000352 0.000066 0.062054 0.013859 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.787855e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2579.3782548787 330 772 330 101 101 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 C23H25NO4 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 0 354.25039999999973 AuxInfo=1/0/N:28,27,26,10,7,23,18,9,21,20,19,11,25,14,16,17,15,13,6,24,22,12,8,5,1,4,3,2/CRV:6.3,7.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3/rA:53OOOONCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s6;s5;s7s9;s5;s8;s11s12;s12;s13;s14;s15s16;s14;s15;s17;s16;s2s19;s18;s3s20s22;s4s21s23;s2;s3;s4;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s1;s18;s19;s20;s21;s23;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1716067 0.1399142 0.0797731 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= 23871 NPrTT= 121941 LenC2= 19504 LenP2D= 59231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 4.98D-05 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 310 312 312 314 315 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1245.08145869265 -1245.17992425672 -0.098465564073 -1245.38668808368 -0.206763826958 -1245.40968437916 -0.022996295485 -1245.43494590416 -0.025261524993 -1245.43805588607 -0.003109981920 -1245.43815439833 -0.000098512252 -1245.43817280184 -0.000018403510 -1245.43817018391 0.000002617929 -1245.43816188531 0.000008298595 -1245.43815347460 0.000008410715 -1245.43811312427 0.000040350328 -1245.43813863732 -0.000025513055 -1245.43813856909 0.000000068234 -1245.43813865136 -0.000000082272 -1245.43813865280 -0.000000001440 -1245.43813865326 -0.000000000460 -1245.43813865322 0.000000000038 -1245.43813865330 -0.000000000079 -1245.43813865 19 1.239385046019e+03 -8.063340480657e+03 2.999139041106e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349864 IEndB= 349864 NGot= 939524096 MDV= 939300103 LenX= 939300103 LenY= 939190762 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= 939523232 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= 680000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.31D-14 1.00D-09 XBig12= 9.40D+02 1.59D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.31D-14 1.00D-09 XBig12= 2.75D+02 2.18D+00. 159 vectors produced by pass 2 Test12= 2.31D-14 1.00D-09 XBig12= 1.22D+00 8.14D-02. 159 vectors produced by pass 3 Test12= 2.31D-14 1.00D-09 XBig12= 6.17D-04 2.22D-03. 102 vectors produced by pass 4 Test12= 2.31D-14 1.00D-09 XBig12= 8.82D-08 1.59D-05. 10 vectors produced by pass 5 Test12= 2.31D-14 1.00D-09 XBig12= 1.05D-11 1.76D-07. 2 vectors produced by pass 6 Test12= 2.31D-14 1.00D-09 XBig12= 6.31D-15 5.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 750 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 300.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 364.000 28.156 386.045 -0.638 0.885 149.996 646.001 78.365 731.239 5.757 -6.613 256.919 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11489.900S Tue Mar 6 02:38:42 2018 -18.78549 -18.77821 -18.77697 -18.75870 -13.98974 -9.95624 -9.95583 -9.95524 -9.95158 -9.94620 -9.93708 -9.93641 -9.92552 -9.92395 -9.92062 -9.91228 -9.91177 -9.91050 -9.90961 -9.90841 -9.90435 -9.90220 -9.90043 -9.90017 -9.89970 -9.89865 -9.89318 -9.89040 -0.96061 -0.95968 -0.93987 -0.92577 -0.86078 -0.79631 -0.76418 -0.74217 -0.71398 -0.70184 -0.69119 -0.68199 -0.66103 -0.65761 -0.63731 -0.62248 -0.61559 -0.61102 -0.58291 -0.56020 -0.54505 -0.53566 -0.53020 -0.52269 -0.50073 -0.48027 -0.47162 -0.46283 -0.45680 -0.44666 -0.43996 -0.43465 -0.42395 -0.41413 -0.40866 -0.40727 -0.40655 -0.39601 -0.39533 -0.39215 -0.38868 -0.38193 -0.37696 -0.37214 -0.37115 -0.36326 -0.36004 -0.35128 -0.34930 -0.34167 -0.33753 -0.33582 -0.32416 -0.32133 -0.31217 -0.30688 -0.30203 -0.29957 -0.29202 -0.28862 -0.28394 -0.27569 -0.27428 -0.26405 -0.25141 -0.24814 -0.22630 -0.22006 -0.21470 -0.20289 -0.18900 -0.16983 -0.16828 -0.06017 -0.05612 -0.01767 0.00428 0.02223 0.03869 0.04847 0.04991 0.05917 0.06565 0.08219 0.09222 0.09410 0.09674 0.10318 0.10510 0.11276 0.11398 0.11952 0.12561 0.13096 0.13356 0.13785 0.14359 0.14751 0.15392 0.15642 0.15850 0.16151 0.16787 0.16922 0.17247 0.17284 0.17578 0.17845 0.18137 0.18407 0.18781 0.19034 0.19628 0.20283 0.20854 0.21679 0.21861 0.22349 0.22585 0.22823 0.23256 0.23584 0.24169 0.24532 0.25603 0.25653 0.25998 0.26535 0.27130 0.27590 0.27767 0.28262 0.29062 0.29299 0.29540 0.29592 0.30107 0.30551 0.30706 0.31164 0.31593 0.31873 0.31952 0.32440 0.33036 0.33670 0.34226 0.34507 0.35027 0.35660 0.36490 0.36996 0.37564 0.37722 0.37960 0.38200 0.39141 0.39662 0.40170 0.40765 0.41219 0.41651 0.42038 0.42662 0.43058 0.43209 0.43612 0.44236 0.44731 0.45569 0.45761 0.47050 0.47540 0.47878 0.48638 0.49247 0.50566 0.50683 0.51300 0.52060 0.53514 0.53953 0.54489 0.55711 0.56424 0.57972 0.58711 0.59603 0.60126 0.60585 0.60994 0.61832 0.62380 0.63210 0.64588 0.65606 0.66835 0.68336 0.69067 0.70677 0.73149 0.74696 0.75038 0.76578 0.78148 0.78796 0.79697 0.80728 0.83030 0.83356 0.84227 0.85841 0.86250 0.86745 0.87291 0.87691 0.88775 0.90327 0.90609 0.92468 0.94316 0.94816 0.95999 0.96513 0.97009 0.97891 0.99059 0.99598 1.01085 1.02881 1.03155 1.04078 1.04521 1.04906 1.05382 1.05923 1.07410 1.07584 1.08857 1.09913 1.10370 1.11366 1.12394 1.12856 1.14214 1.14730 1.15440 1.16647 1.17690 1.18198 1.19174 1.19555 1.20563 1.20922 1.22120 1.22940 1.25552 1.26217 1.27564 1.29899 1.31946 1.33058 1.37666 1.39721 1.42352 1.44162 1.49640 1.51791 1.58557 1.63907 1.73170 1.73738 1.77249 1.80208 22.28788 22.46104 22.50824 22.51760 22.51946 22.52855 22.53941 22.57904 22.59253 22.59798 22.61004 22.64492 22.65390 22.67929 22.68813 22.70321 22.74016 22.75393 22.75728 22.77957 22.81125 22.82229 22.86918 31.57228 41.51683 41.55693 41.56648 41.57361 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.445574 -0.296569 -0.295276 -0.264321 -0.118266 -0.084697 -0.504140 -0.323411 -0.382424 -0.440666 -0.479602 0.131952 -0.124982 0.294390 0.392692 0.192918 0.236345 -0.352276 -0.636504 -0.562755 -0.541239 0.195206 -0.428364 0.188873 0.315099 -0.530826 -0.529888 -0.535470 0.244580 0.212120 0.224470 0.221638 0.230800 0.179273 0.228594 0.208990 0.200008 0.241485 0.342898 0.282430 0.269942 0.254816 0.253325 0.239753 0.227736 0.222218 0.256323 0.228462 0.224119 0.252630 0.219287 0.220485 0.243393 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O N C C C C C C C C C C C C C C C C C C C C C C C -0.102676 -0.296569 -0.295276 -0.264321 -0.118266 0.159883 -0.067550 -0.101773 0.027649 -0.003083 -0.038109 0.131952 -0.124982 0.294390 0.392692 0.192918 0.236345 -0.069846 -0.366562 -0.307938 -0.287914 0.195206 -0.188611 0.188873 0.315099 0.175451 0.175322 0.147696 0.00000 1.02969298e+00 -3.09499268e-01 -7.08065795e-02 3.63999614e+02 2.81556914e+01 3.86045319e+02 -6.37938395e-01 8.84663788e-01 1.49995936e+02 -7.4754 -5.4645 -2.9490 -0.0006 -0.0005 0.0000 32.8735 36.6776 45.5105 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 32.8211 36.6602 45.4919 65.5470 73.7165 76.3185 87.3489 103.7048 105.1786 122.9897 126.9950 155.6658 158.6546 164.9857 181.2086 201.7828 210.9861 237.6944 239.6374 246.3085 248.9712 260.9222 262.4900 270.3214 279.2961 300.8529 318.9525 355.8454 374.3993 402.8862 406.3207 442.4831 457.8111 461.1074 473.1637 485.5572 523.5468 530.0414 567.5304 594.7556 611.1765 619.1963 634.5162 643.8402 657.6205 682.7287 707.5750 716.5622 734.1566 747.6672 773.2257 788.3885 793.3918 832.2191 864.4353 870.8629 885.6345 893.7575 903.2909 903.8401 912.1726 922.1172 942.4158 953.9981 955.6238 961.5605 984.9002 996.8229 1015.9688 1022.9765 1033.3961 1079.4824 1092.0295 1103.8168 1111.0443 1113.1866 1115.0375 1121.7480 1142.6825 1150.6404 1151.0040 1154.0226 1159.4671 1165.9828 1183.3217 1196.6540 1208.0031 1208.4331 1222.8678 1230.7177 1232.1955 1241.0061 1256.3855 1266.1204 1277.6428 1283.1852 1293.8508 1301.5761 1307.0590 1322.8359 1335.3934 1347.5056 1369.9125 1373.1747 1382.4503 1401.9747 1416.0651 1422.1402 1434.9335 1438.9966 1446.7490 1450.8861 1457.1045 1460.7138 1463.8464 1466.4224 1467.0342 1474.6959 1477.5245 1479.7134 1487.3111 1491.2020 1498.0120 1521.3599 1565.7786 1590.4481 1619.6528 1629.8448 2796.2618 2831.1996 2848.5858 2930.0759 2957.7441 2970.1334 2971.7484 2996.4646 3001.8425 3022.4713 3038.8415 3044.8284 3055.6778 3066.8402 3068.6582 3089.5722 3119.8598 3120.0938 3122.0293 3154.6750 3162.3760 3166.2045 3174.5493 3186.9530 3543.0958 4.0602 4.3243 3.6585 2.3983 3.2917 3.3632 3.7538 3.8025 2.8348 3.9840 3.9272 2.4773 1.3284 1.1353 2.4738 3.5660 1.7721 3.6116 2.5340 1.8239 3.2332 4.1650 3.7467 1.4160 4.8661 6.6399 4.8953 4.7864 4.8249 3.7351 4.5933 5.7877 3.3672 4.3325 3.5321 4.6923 5.3739 5.0961 4.6459 5.1997 3.7412 4.1756 3.6058 4.4264 4.1218 6.1911 5.0780 5.3374 4.8470 3.1527 2.1341 3.0244 1.5475 2.2968 2.0726 4.2117 1.8147 1.7661 2.6637 3.9450 2.3898 2.7240 1.7291 5.2665 2.5144 4.8785 2.5938 4.1030 3.1170 2.9351 1.8938 2.8047 2.4377 3.5983 1.2582 1.2745 1.2584 1.9929 1.7683 2.0564 1.3787 1.5312 1.6195 1.5981 1.4521 1.5716 1.5563 2.3591 1.3789 1.3609 1.8211 1.9162 1.3942 1.4415 1.4991 2.3847 1.3513 1.4870 1.5073 1.5551 1.4038 2.2784 3.5261 1.8917 3.2885 3.6777 2.5991 1.2539 1.2759 2.7920 2.1707 2.2163 1.0557 1.1862 1.1044 1.0536 1.1427 1.0799 1.0566 1.0941 1.0595 1.1899 2.6892 3.7972 9.2655 8.6328 6.6369 6.6381 1.0712 1.0781 1.0724 1.0834 1.0330 1.0307 1.0310 1.0602 1.0849 1.0657 1.0847 1.1038 1.1032 1.1041 1.1038 1.1055 1.1027 1.1028 1.0992 1.0887 1.0913 1.0906 1.0888 1.0944 1.0660 0.0026 0.0034 0.0045 0.0061 0.0105 0.0115 0.0169 0.0241 0.0185 0.0355 0.0373 0.0354 0.0197 0.0182 0.0479 0.0855 0.0465 0.1202 0.0857 0.0652 0.1181 0.1671 0.1521 0.0610 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